Entering Link 1 = C:\G03W\l1.exe PID= 448. 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_Endo_HF_MOs.chk ---------------------------------------------------- # rhf/3-21g geom=connectivity pop=(nbo,full) gfprint ---------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,24=100,25=1,30=1/1,2,3; 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 -1.25337 1.36012 0.31594 C -1.25382 -1.36037 0.31564 C -0.81657 -0.69847 1.43342 C -0.81625 0.69781 1.43356 H -1.09268 2.41925 0.23862 H -1.0938 -2.41959 0.23832 H -0.27207 -1.22654 2.19122 H -0.27134 1.22547 2.19134 C -2.37793 0.78032 -0.52221 H -2.34221 1.16983 -1.53066 H -3.3077 1.12887 -0.08491 C -2.37782 -0.77999 -0.52286 H -3.30795 -1.12905 -0.08676 H -2.34113 -1.16862 -1.53163 O 2.00153 0.00015 0.35257 C 1.45522 1.14705 -0.22172 C 1.45555 -1.14687 -0.22176 C 0.34512 0.68501 -1.08595 O 1.86848 2.24005 0.01235 C 0.34555 -0.6851 -1.08626 O 1.86898 -2.23978 0.01243 H -0.05876 1.32498 -1.83543 H -0.05836 -1.32499 -1.83576 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253373 1.360123 0.315941 2 6 0 -1.253819 -1.360373 0.315642 3 6 0 -0.816566 -0.698473 1.433418 4 6 0 -0.816249 0.697814 1.433564 5 1 0 -1.092682 2.419247 0.238621 6 1 0 -1.093799 -2.419594 0.238316 7 1 0 -0.272069 -1.226537 2.191219 8 1 0 -0.271340 1.225473 2.191343 9 6 0 -2.377933 0.780317 -0.522213 10 1 0 -2.342213 1.169832 -1.530661 11 1 0 -3.307699 1.128870 -0.084906 12 6 0 -2.377820 -0.779987 -0.522857 13 1 0 -3.307945 -1.129048 -0.086759 14 1 0 -2.341134 -1.168622 -1.531626 15 8 0 2.001527 0.000155 0.352566 16 6 0 1.455216 1.147048 -0.221716 17 6 0 1.455551 -1.146874 -0.221758 18 6 0 0.345117 0.685007 -1.085951 19 8 0 1.868481 2.240050 0.012346 20 6 0 0.345553 -0.685097 -1.086259 21 8 0 1.868984 -2.239784 0.012435 22 1 0 -0.058761 1.324979 -1.835426 23 1 0 -0.058361 -1.324993 -1.835763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720496 0.000000 3 C 2.382724 1.370666 0.000000 4 C 1.370697 2.382719 1.396287 0.000000 5 H 1.074031 3.783837 3.350218 2.113678 0.000000 6 H 3.783880 1.074028 2.113619 3.350207 4.838841 7 H 3.342220 2.121210 1.072190 2.138528 4.216371 8 H 2.121238 3.342172 2.138525 1.072184 2.431630 9 C 1.517667 2.558942 2.906748 2.504142 2.217392 10 H 2.152144 3.315927 3.821508 3.367194 2.500544 11 H 2.105804 3.251951 3.442417 2.949386 2.583803 12 C 2.558913 1.517664 2.504231 2.906886 3.530797 13 H 3.252600 2.105914 2.950137 3.443451 4.195671 14 H 3.315310 2.152074 3.367022 3.821153 4.191087 15 O 3.527779 3.528410 3.098059 3.097604 3.929265 16 C 2.769644 3.730252 3.362500 2.846281 2.884820 17 C 3.729936 2.770391 2.846609 3.362149 4.407115 18 C 2.230752 2.950362 3.100120 2.774327 2.613302 19 O 3.257669 4.775331 4.226563 3.406776 2.975197 20 C 2.950535 2.231438 2.774793 3.100280 3.668894 21 O 4.774993 3.258404 3.406906 4.226058 5.525324 22 H 2.461039 3.642303 3.918414 3.413711 2.562828 23 H 3.642490 2.461487 3.413934 3.918500 4.403660 6 7 8 9 10 6 H 0.000000 7 H 2.431554 0.000000 8 H 4.216310 2.452010 0.000000 9 C 3.530841 3.978045 3.463998 0.000000 10 H 4.191873 4.886765 4.259685 1.081649 0.000000 11 H 4.194928 4.465841 3.796065 1.084984 1.738979 12 C 2.217296 3.464073 3.978191 1.560304 2.195161 13 H 2.583336 3.796740 4.467044 2.167998 2.881378 14 H 2.500694 4.259573 4.886332 2.195139 2.338455 15 O 3.930558 3.170908 3.169926 4.533604 4.876758 16 C 4.407952 3.799957 2.968164 3.862360 4.016755 17 C 2.886290 2.968749 3.799111 4.301156 4.637172 18 C 3.669157 3.843795 3.378281 2.782424 2.766688 19 O 5.526160 4.620245 3.218110 4.522013 4.610442 20 C 2.614329 3.378828 3.843633 3.143718 3.295807 21 O 2.976817 3.218366 4.619160 5.238622 5.633898 22 H 4.403810 4.771751 4.033604 2.720247 2.308918 23 H 2.563609 4.033850 4.771564 3.396786 3.396059 11 12 13 14 15 11 H 0.000000 12 C 2.167997 0.000000 13 H 2.257918 1.084969 0.000000 14 H 2.881964 1.081665 1.738946 0.000000 15 O 5.445480 4.533615 5.445971 4.875954 0.000000 16 C 4.764914 4.300734 5.280769 4.635781 1.394137 17 C 5.280747 3.862641 4.765442 4.016347 1.394135 18 C 3.813419 3.142875 4.199290 3.294011 2.298271 19 O 5.294999 5.238142 6.177056 5.632384 2.269489 20 C 4.199933 2.782658 3.813678 2.765942 2.298269 21 O 6.177002 4.522487 5.295675 4.610488 2.269490 22 H 3.695724 3.395844 4.431397 3.394049 3.284396 23 H 4.432284 2.720412 3.695565 2.308246 3.284500 16 17 18 19 20 16 C 0.000000 17 C 2.293922 0.000000 18 C 1.480778 2.309910 0.000000 19 O 1.191733 3.420025 2.438248 0.000000 20 C 2.309879 1.480776 1.370104 3.476022 0.000000 21 O 3.420038 1.191732 3.476065 4.479834 2.438242 22 H 2.219875 3.317699 1.065080 2.822388 2.182917 23 H 3.317687 2.220061 2.182913 4.453960 1.065068 21 22 23 21 O 0.000000 22 H 4.454024 0.000000 23 H 2.822648 2.649972 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 -1.253373 1.360123 0.315941 2 6 0 -1.253819 -1.360373 0.315642 3 6 0 -0.816566 -0.698473 1.433418 4 6 0 -0.816249 0.697814 1.433564 5 1 0 -1.092682 2.419247 0.238621 6 1 0 -1.093799 -2.419594 0.238316 7 1 0 -0.272069 -1.226537 2.191219 8 1 0 -0.271340 1.225473 2.191343 9 6 0 -2.377933 0.780317 -0.522213 10 1 0 -2.342213 1.169832 -1.530661 11 1 0 -3.307699 1.128870 -0.084906 12 6 0 -2.377820 -0.779987 -0.522857 13 1 0 -3.307945 -1.129048 -0.086759 14 1 0 -2.341134 -1.168622 -1.531626 15 8 0 2.001527 0.000155 0.352566 16 6 0 1.455216 1.147047 -0.221716 17 6 0 1.455551 -1.146874 -0.221758 18 6 0 0.345117 0.685007 -1.085951 19 8 0 1.868481 2.240050 0.012346 20 6 0 0.345553 -0.685097 -1.086259 21 8 0 1.868984 -2.239784 0.012435 22 1 0 -0.058761 1.324979 -1.835426 23 1 0 -0.058361 -1.324993 -1.835763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366392 0.8952293 0.6726443 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 -2.368530845754 2.570260228141 0.597042284725 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -2.368530845754 2.570260228141 0.597042284725 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.368530845754 2.570260228141 0.597042284725 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 -2.369374708650 -2.570731650060 0.596477577865 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 -2.369374708650 -2.570731650060 0.596477577865 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 -2.369374708650 -2.570731650060 0.596477577865 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 -1.543085246680 -1.319922773309 2.708767794579 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 -1.543085246680 -1.319922773309 2.708767794579 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 -1.543085246680 -1.319922773309 2.708767794579 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -1.542487032055 1.318678111421 2.709043581211 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -1.542487032055 1.318678111421 2.709043581211 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.542487032055 1.318678111421 2.709043581211 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -2.064870599900 4.571714265106 0.450928471078 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -2.064870599900 4.571714265106 0.450928471078 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 -2.066980829402 -4.572370106070 0.450352671525 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 -2.066980829402 -4.572370106070 0.450352671525 0.1831915800D+00 0.1000000000D+01 Atom H7 Shell 17 S 2 bf 41 - 41 -0.514135452783 -2.317819040042 4.140803789542 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 18 S 1 bf 42 - 42 -0.514135452783 -2.317819040042 4.140803789542 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 -0.512758876652 2.315808450976 4.141038191172 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 -0.512758876652 2.315808450976 4.141038191172 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 21 S 3 bf 45 - 45 -4.493642420862 1.474585452922 -0.986839441195 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 22 SP 2 bf 46 - 49 -4.493642420862 1.474585452922 -0.986839441195 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 23 SP 1 bf 50 - 53 -4.493642420862 1.474585452922 -0.986839441195 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 24 S 2 bf 54 - 54 -4.426140873420 2.210662354668 -2.892529395681 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 25 S 1 bf 55 - 55 -4.426140873420 2.210662354668 -2.892529395681 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 26 S 2 bf 56 - 56 -6.250644357134 2.133255111331 -0.160448407830 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 27 S 1 bf 57 - 57 -6.250644357134 2.133255111331 -0.160448407830 0.1831915800D+00 0.1000000000D+01 Atom C12 Shell 28 S 3 bf 58 - 58 -4.493427883518 -1.473962473042 -0.988056292544 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C12 Shell 29 SP 2 bf 59 - 62 -4.493427883518 -1.473962473042 -0.988056292544 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C12 Shell 30 SP 1 bf 63 - 66 -4.493427883518 -1.473962473042 -0.988056292544 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 31 S 2 bf 67 - 67 -6.251110292733 -2.133590672245 -0.163951053014 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 32 S 1 bf 68 - 68 -6.251110292733 -2.133590672245 -0.163951053014 0.1831915800D+00 0.1000000000D+01 Atom H14 Shell 33 S 2 bf 69 - 69 -4.424101353587 -2.208376113586 -2.894354171927 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 34 S 1 bf 70 - 70 -4.424101353587 -2.208376113586 -2.894354171927 0.1831915800D+00 0.1000000000D+01 Atom O15 Shell 35 S 3 bf 71 - 71 3.782338272270 0.000292564620 0.666253296510 0.3220370000D+03 0.5923939339D-01 0.4843080000D+02 0.3514999608D+00 0.1042060000D+02 0.7076579210D+00 Atom O15 Shell 36 SP 2 bf 72 - 75 3.782338272270 0.000292564620 0.666253296510 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 Atom O15 Shell 37 SP 1 bf 76 - 79 3.782338272270 0.000292564620 0.666253296510 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 38 S 3 bf 80 - 80 2.749959552700 2.167605635962 -0.418982312644 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C16 Shell 39 SP 2 bf 81 - 84 2.749959552700 2.167605635962 -0.418982312644 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C16 Shell 40 SP 1 bf 85 - 88 2.749959552700 2.167605635962 -0.418982312644 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 41 S 3 bf 89 - 89 2.750593021896 -2.167278281978 -0.419061454374 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C17 Shell 42 SP 2 bf 90 - 93 2.750593021896 -2.167278281978 -0.419061454374 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C17 Shell 43 SP 1 bf 94 - 97 2.750593021896 -2.167278281978 -0.419061454374 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 44 S 3 bf 98 - 98 0.652176063351 1.294475252559 -2.052150722856 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C18 Shell 45 SP 2 bf 99 - 102 0.652176063351 1.294475252559 -2.052150722856 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C18 Shell 46 SP 1 bf 103 - 106 0.652176063351 1.294475252559 -2.052150722856 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 47 S 3 bf 107 - 107 3.530916677701 4.233080910405 0.023329801954 0.3220370000D+03 0.5923939339D-01 0.4843080000D+02 0.3514999608D+00 0.1042060000D+02 0.7076579210D+00 Atom O19 Shell 48 SP 2 bf 108 - 111 3.530916677701 4.233080910405 0.023329801954 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 Atom O19 Shell 49 SP 1 bf 112 - 115 3.530916677701 4.233080910405 0.023329801954 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 50 S 3 bf 116 - 116 0.653000869251 -1.294645761178 -2.052732701814 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C20 Shell 51 SP 2 bf 117 - 120 0.653000869251 -1.294645761178 -2.052732701814 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C20 Shell 52 SP 1 bf 121 - 124 0.653000869251 -1.294645761178 -2.052732701814 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 53 S 3 bf 125 - 125 3.531868032055 -4.232578607305 0.023498422217 0.3220370000D+03 0.5923939339D-01 0.4843080000D+02 0.3514999608D+00 0.1042060000D+02 0.7076579210D+00 Atom O21 Shell 54 SP 2 bf 126 - 129 3.531868032055 -4.232578607305 0.023498422217 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 Atom O21 Shell 55 SP 1 bf 130 - 133 3.531868032055 -4.232578607305 0.023498422217 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 Atom H22 Shell 56 S 2 bf 134 - 134 -0.111042463367 2.503848162823 -3.468452536776 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H22 Shell 57 S 1 bf 135 - 135 -0.111042463367 2.503848162823 -3.468452536776 0.1831915800D+00 0.1000000000D+01 Atom H23 Shell 58 S 2 bf 136 - 136 -0.110286975299 -2.503873803347 -3.469089601250 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H23 Shell 59 S 1 bf 137 - 137 -0.110286975299 -2.503873803347 -3.469089601250 0.1831915800D+00 0.1000000000D+01 There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7254620543 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.610355732 A.U. after 7 cycles Convg = 0.2386D-04 -V/T = 2.0019 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 -- -20.52177 -20.46614 -20.46569 -11.35053 -11.34959 Alpha occ. eigenvalues -- -11.22498 -11.22416 -11.22307 -11.22284 -11.20325 Alpha occ. eigenvalues -- -11.20290 -11.19481 -11.19442 -1.50187 -1.43494 Alpha occ. eigenvalues -- -1.38481 -1.18293 -1.11699 -1.05044 -1.04829 Alpha occ. eigenvalues -- -0.94034 -0.88094 -0.85114 -0.83642 -0.79764 Alpha occ. eigenvalues -- -0.73426 -0.69772 -0.69376 -0.68647 -0.65452 Alpha occ. eigenvalues -- -0.65391 -0.63341 -0.61806 -0.61799 -0.60782 Alpha occ. eigenvalues -- -0.57951 -0.57130 -0.55916 -0.53489 -0.51228 Alpha occ. eigenvalues -- -0.50157 -0.48349 -0.46597 -0.45953 -0.43648 Alpha occ. eigenvalues -- -0.36231 -0.32445 Alpha virt. eigenvalues -- 0.07340 0.09467 0.18746 0.22030 0.23629 Alpha virt. eigenvalues -- 0.26845 0.27710 0.28221 0.31398 0.32333 Alpha virt. eigenvalues -- 0.32819 0.32979 0.36292 0.36588 0.36868 Alpha virt. eigenvalues -- 0.38864 0.41145 0.41325 0.42251 0.45862 Alpha virt. eigenvalues -- 0.47891 0.48368 0.56229 0.57580 0.64961 Alpha virt. eigenvalues -- 0.66605 0.68655 0.70558 0.84608 0.86097 Alpha virt. eigenvalues -- 0.87240 0.92488 0.93678 0.94049 0.96631 Alpha virt. eigenvalues -- 0.96719 0.99866 1.00617 1.02601 1.03178 Alpha virt. eigenvalues -- 1.05224 1.09011 1.09031 1.10970 1.13454 Alpha virt. eigenvalues -- 1.15767 1.16320 1.17328 1.20263 1.23268 Alpha virt. eigenvalues -- 1.27402 1.27406 1.27709 1.29186 1.30505 Alpha virt. eigenvalues -- 1.31569 1.34020 1.35594 1.36660 1.38058 Alpha virt. eigenvalues -- 1.39621 1.41425 1.45450 1.49113 1.52610 Alpha virt. eigenvalues -- 1.59556 1.62053 1.69672 1.73422 1.77601 Alpha virt. eigenvalues -- 1.83160 1.87387 1.91097 1.91440 1.94455 Alpha virt. eigenvalues -- 1.94535 1.99515 2.03821 2.04704 2.09445 Alpha virt. eigenvalues -- 2.14135 2.16339 2.42461 2.46565 2.52196 Alpha virt. eigenvalues -- 2.61840 3.24388 3.57065 3.76568 3.94623 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -20.52177 -20.46614 -20.46569 -11.35053 -11.34959 1 1 C 1S 0.00000 0.00007 0.00003 -0.00059 -0.00011 2 2S 0.00009 0.00052 0.00030 -0.00017 0.00013 3 2PX 0.00006 0.00044 0.00042 -0.00082 -0.00076 4 2PY 0.00015 -0.00007 -0.00022 0.00002 -0.00033 5 2PZ -0.00011 0.00021 0.00019 -0.00033 -0.00023 6 3S 0.00085 -0.00110 -0.00019 -0.00579 -0.00325 7 3PX 0.00050 -0.00249 -0.00158 0.00176 0.00254 8 3PY -0.00178 0.00118 0.00142 0.00483 0.00330 9 3PZ 0.00193 -0.00236 -0.00180 0.00024 0.00106 10 2 C 1S 0.00000 -0.00007 0.00003 0.00059 -0.00012 11 2S 0.00008 -0.00051 0.00032 0.00017 0.00013 12 2PX 0.00006 -0.00042 0.00043 0.00082 -0.00076 13 2PY -0.00015 -0.00007 0.00022 0.00003 0.00033 14 2PZ -0.00011 -0.00020 0.00020 0.00033 -0.00023 15 3S 0.00085 0.00110 -0.00023 0.00577 -0.00329 16 3PX 0.00051 0.00243 -0.00166 -0.00173 0.00255 17 3PY 0.00178 0.00113 -0.00146 0.00480 -0.00334 18 3PZ 0.00193 0.00229 -0.00188 -0.00023 0.00106 19 3 C 1S 0.00014 0.00001 -0.00001 0.00227 -0.00151 20 2S 0.00104 -0.00007 0.00004 0.00331 -0.00179 21 2PX 0.00033 -0.00028 0.00012 0.00081 -0.00079 22 2PY 0.00006 0.00010 -0.00020 -0.00022 -0.00024 23 2PZ -0.00012 0.00025 -0.00028 -0.00058 0.00046 24 3S -0.00360 -0.00268 0.00190 -0.01501 0.00279 25 3PX -0.00045 0.00096 -0.00029 -0.00174 0.00089 26 3PY 0.00080 0.00064 -0.00017 -0.00513 0.00050 27 3PZ 0.00128 0.00078 -0.00026 0.00520 -0.00191 28 4 C 1S 0.00014 -0.00001 -0.00001 -0.00228 -0.00149 29 2S 0.00104 0.00007 0.00004 -0.00332 -0.00177 30 2PX 0.00033 0.00029 0.00011 -0.00081 -0.00078 31 2PY -0.00006 0.00011 0.00019 -0.00022 0.00025 32 2PZ -0.00013 -0.00026 -0.00027 0.00058 0.00045 33 3S -0.00360 0.00276 0.00180 0.01503 0.00267 34 3PX -0.00045 -0.00097 -0.00025 0.00175 0.00088 35 3PY -0.00080 0.00065 0.00015 -0.00513 -0.00046 36 3PZ 0.00128 -0.00079 -0.00023 -0.00521 -0.00187 37 5 H 1S -0.00002 0.00021 0.00000 -0.00033 -0.00048 38 2S 0.00138 -0.00079 -0.00095 -0.00153 -0.00087 39 6 H 1S -0.00002 -0.00021 0.00001 0.00032 -0.00049 40 2S 0.00138 0.00075 -0.00098 0.00153 -0.00089 41 7 H 1S 0.00038 -0.00028 0.00015 0.00059 -0.00039 42 2S 0.00002 0.00069 -0.00055 -0.00058 0.00044 43 8 H 1S 0.00038 0.00029 0.00014 -0.00060 -0.00038 44 2S 0.00002 -0.00072 -0.00053 0.00058 0.00044 45 9 C 1S -0.00001 0.00004 0.00002 -0.00035 -0.00047 46 2S -0.00001 0.00026 0.00007 -0.00072 -0.00070 47 2PX 0.00004 0.00003 -0.00011 0.00003 0.00004 48 2PY -0.00003 0.00004 0.00007 0.00002 0.00027 49 2PZ 0.00002 0.00012 0.00004 0.00006 0.00005 50 3S 0.00065 -0.00131 -0.00129 0.00501 0.00328 51 3PX -0.00008 -0.00082 0.00010 0.00230 0.00162 52 3PY 0.00053 -0.00112 -0.00082 -0.00105 0.00017 53 3PZ -0.00033 -0.00097 -0.00025 0.00151 0.00117 54 10 H 1S -0.00002 0.00008 0.00006 -0.00029 -0.00020 55 2S -0.00041 -0.00028 0.00008 0.00065 0.00029 56 11 H 1S -0.00003 0.00013 0.00015 -0.00020 -0.00017 57 2S -0.00013 0.00005 0.00025 0.00045 0.00025 58 12 C 1S -0.00001 -0.00004 0.00002 0.00035 -0.00047 59 2S -0.00001 -0.00025 0.00008 0.00071 -0.00071 60 2PX 0.00004 -0.00003 -0.00011 -0.00003 0.00004 61 2PY 0.00003 0.00004 -0.00008 0.00002 -0.00027 62 2PZ 0.00002 -0.00011 0.00005 -0.00006 0.00005 63 3S 0.00065 0.00126 -0.00134 -0.00498 0.00332 64 3PX -0.00007 0.00083 0.00008 -0.00229 0.00164 65 3PY -0.00053 -0.00109 0.00085 -0.00105 -0.00015 66 3PZ -0.00033 0.00096 -0.00028 -0.00151 0.00118 67 13 H 1S -0.00003 -0.00012 0.00015 0.00020 -0.00017 68 2S -0.00013 -0.00004 0.00026 -0.00044 0.00025 69 14 H 1S -0.00002 -0.00008 0.00007 0.00029 -0.00020 70 2S -0.00041 0.00028 0.00007 -0.00065 0.00030 71 15 O 1S 0.98384 0.00006 0.00317 0.00000 0.00005 72 2S 0.10125 -0.00001 -0.00034 0.00001 0.00153 73 2PX -0.00289 0.00001 0.00061 0.00000 -0.00028 74 2PY 0.00000 0.00081 -0.00001 0.00169 -0.00001 75 2PZ -0.00292 0.00001 0.00050 0.00000 -0.00061 76 3S -0.05771 0.00008 0.00464 0.00001 0.00308 77 3PX 0.00868 -0.00007 -0.00409 0.00000 -0.00068 78 3PY 0.00000 -0.00214 0.00004 -0.00204 0.00001 79 3PZ 0.00858 -0.00006 -0.00325 0.00001 0.00114 80 16 C 1S -0.00048 0.00058 0.00022 0.70118 0.69467 81 2S -0.00106 0.00397 0.00074 0.07299 0.06593 82 2PX 0.00094 0.00111 0.00049 -0.00028 -0.00027 83 2PY -0.00165 0.00021 0.00163 -0.00127 0.00040 84 2PZ 0.00058 0.00057 0.00007 0.00050 0.00045 85 3S 0.01332 0.00833 0.01285 -0.04852 -0.03158 86 3PX 0.00289 0.01015 0.00692 0.01907 0.00932 87 3PY -0.01468 0.03062 0.01869 0.02550 0.00384 88 3PZ 0.00499 0.00629 0.00384 0.01189 0.00456 89 17 C 1S -0.00048 -0.00057 0.00024 -0.69545 0.70041 90 2S -0.00106 -0.00394 0.00089 -0.07245 0.06653 91 2PX 0.00094 -0.00109 0.00053 0.00027 -0.00027 92 2PY 0.00165 0.00015 -0.00164 -0.00128 -0.00039 93 2PZ 0.00058 -0.00057 0.00009 -0.00050 0.00046 94 3S 0.01333 -0.00786 0.01314 0.04825 -0.03198 95 3PX 0.00288 -0.00990 0.00729 -0.01900 0.00948 96 3PY 0.01468 0.02992 -0.01979 0.02547 -0.00405 97 3PZ 0.00499 -0.00615 0.00407 -0.01186 0.00466 98 18 C 1S 0.00009 -0.00018 -0.00010 -0.00054 -0.00179 99 2S 0.00011 -0.00070 -0.00082 -0.00168 -0.00252 100 2PX -0.00046 0.00065 -0.00011 0.00035 -0.00060 101 2PY -0.00104 0.00024 0.00130 -0.00051 0.00028 102 2PZ -0.00049 0.00001 -0.00038 0.00041 -0.00036 103 3S 0.00022 0.02311 0.00044 0.03484 0.01379 104 3PX -0.00266 0.00419 0.00403 0.01436 0.00653 105 3PY 0.00556 -0.01644 -0.00682 -0.00253 0.00141 106 3PZ -0.00280 0.00707 0.00495 0.01202 0.00560 107 19 O 1S -0.00236 0.70836 0.68297 0.00032 0.00001 108 2S -0.00079 0.07423 0.07010 0.00312 0.00040 109 2PX 0.00033 -0.00125 -0.00112 0.00045 0.00055 110 2PY -0.00027 -0.00324 -0.00310 0.00031 0.00032 111 2PZ 0.00041 -0.00066 -0.00065 0.00028 0.00024 112 3S 0.00351 -0.05062 -0.04196 -0.01418 -0.00102 113 3PX -0.00222 0.00493 0.00394 0.00017 -0.00086 114 3PY 0.00126 0.01253 0.01077 0.00635 0.00381 115 3PZ -0.00243 0.00257 0.00230 -0.00012 -0.00017 116 20 C 1S 0.00009 0.00017 -0.00010 0.00052 -0.00180 117 2S 0.00011 0.00067 -0.00085 0.00166 -0.00254 118 2PX -0.00046 -0.00065 -0.00008 -0.00035 -0.00060 119 2PY 0.00104 0.00019 -0.00130 -0.00051 -0.00028 120 2PZ -0.00049 -0.00002 -0.00038 -0.00041 -0.00036 121 3S 0.00021 -0.02308 0.00129 -0.03472 0.01409 122 3PX -0.00267 -0.00403 0.00418 -0.01430 0.00665 123 3PY -0.00557 -0.01618 0.00741 -0.00255 -0.00139 124 3PZ -0.00281 -0.00689 0.00520 -0.01198 0.00571 125 21 O 1S -0.00236 -0.68316 0.70818 -0.00032 0.00001 126 2S -0.00079 -0.07164 0.07275 -0.00312 0.00043 127 2PX 0.00033 0.00121 -0.00117 -0.00045 0.00055 128 2PY 0.00027 -0.00312 0.00321 0.00031 -0.00032 129 2PZ 0.00041 0.00064 -0.00068 -0.00028 0.00024 130 3S 0.00351 0.04907 -0.04376 0.01417 -0.00114 131 3PX -0.00222 -0.00479 0.00412 -0.00018 -0.00086 132 3PY -0.00126 0.01213 -0.01122 0.00632 -0.00386 133 3PZ -0.00243 -0.00249 0.00239 0.00012 -0.00017 134 22 H 1S -0.00115 0.00107 0.00132 -0.00028 -0.00063 135 2S -0.00202 0.00410 0.00403 0.00235 0.00207 136 23 H 1S -0.00115 -0.00102 0.00136 0.00028 -0.00063 137 2S -0.00203 -0.00395 0.00418 -0.00234 0.00209 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.22498 -11.22416 -11.22307 -11.22284 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0.00000 0.00000 0.00000 0.43321 115 3PZ 0.22987 0.00000 0.00000 0.00000 0.51219 116 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00001 0.00006 0.00051 0.00013 0.00034 122 3PX 0.00000 -0.00007 0.00021 -0.00028 0.00003 123 3PY 0.00002 0.00044 0.00121 0.00047 0.00051 124 3PZ 0.00000 -0.00002 0.00011 -0.00009 0.00002 125 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 -0.00001 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0.00000 -0.00002 0.00000 -0.00008 -0.00001 135 2S 0.00023 -0.00105 0.00009 -0.00190 -0.00011 136 23 H 1S -0.00146 0.01299 0.00944 0.02297 0.03029 137 2S -0.00061 0.00885 0.00479 0.01120 0.01379 121 122 123 124 125 121 3S 1.19662 122 3PX 0.00000 0.30665 123 3PY 0.00000 0.00000 0.18510 124 3PZ 0.00000 0.00000 0.00000 0.35124 125 21 O 1S 0.00009 0.00006 -0.00020 0.00007 2.06167 126 2S -0.00006 0.00002 0.00014 0.00002 0.01754 127 2PX -0.00221 -0.00098 0.00002 -0.00190 0.00000 128 2PY -0.00021 -0.00046 0.00046 -0.00032 0.00000 129 2PZ -0.00124 -0.00161 -0.00008 -0.00009 0.00000 130 3S -0.00327 0.00026 0.00176 -0.00092 -0.10137 131 3PX -0.02088 -0.00537 -0.00064 -0.01432 0.00000 132 3PY -0.00136 -0.00226 0.00219 -0.00150 0.00000 133 3PZ -0.01156 -0.01234 -0.00073 -0.00016 0.00000 134 22 H 1S -0.00165 -0.00038 -0.00199 -0.00116 0.00000 135 2S -0.01092 0.00027 -0.00380 -0.00194 0.00000 136 23 H 1S 0.07131 0.01401 0.03367 0.04370 0.00000 137 2S 0.05220 0.01019 0.02150 0.02926 0.00001 126 127 128 129 130 126 2S 0.13071 127 2PX 0.00000 0.43933 128 2PY 0.00000 0.00000 0.40648 129 2PZ 0.00000 0.00000 0.00000 0.41793 130 3S 0.28296 0.00000 0.00000 0.00000 1.46442 131 3PX 0.00000 0.23831 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.20857 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.22989 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00001 -0.00005 -0.00006 -0.00001 0.00025 131 132 133 134 135 131 3PX 0.52427 132 3PY 0.00000 0.43324 133 3PZ 0.00000 0.00000 0.51221 134 22 H 1S 0.00000 0.00000 0.00000 0.17953 135 2S 0.00000 0.00000 0.00000 0.06473 0.06553 136 23 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00011 137 2S -0.00044 -0.00062 -0.00003 -0.00011 0.00013 136 137 136 23 H 1S 0.17953 137 2S 0.06473 0.06551 Gross orbital populations: 1 1 1 C 1S 1.99021 2 2S 0.37713 3 2PX 0.44963 4 2PY 0.57365 5 2PZ 0.52305 6 3S 1.01651 7 3PX 0.45107 8 3PY 0.51907 9 3PZ 0.35058 10 2 C 1S 1.99020 11 2S 0.37717 12 2PX 0.44952 13 2PY 0.57368 14 2PZ 0.52313 15 3S 1.01637 16 3PX 0.45107 17 3PY 0.51901 18 3PZ 0.35051 19 3 C 1S 1.98861 20 2S 0.39201 21 2PX 0.46384 22 2PY 0.61068 23 2PZ 0.55016 24 3S 0.90874 25 3PX 0.57514 26 3PY 0.31657 27 3PZ 0.42126 28 4 C 1S 1.98861 29 2S 0.39201 30 2PX 0.46385 31 2PY 0.61069 32 2PZ 0.55011 33 3S 0.90874 34 3PX 0.57513 35 3PY 0.31650 36 3PZ 0.42124 37 5 H 1S 0.47432 38 2S 0.25816 39 6 H 1S 0.47434 40 2S 0.25820 41 7 H 1S 0.47327 42 2S 0.25838 43 8 H 1S 0.47327 44 2S 0.25837 45 9 C 1S 1.98952 46 2S 0.34595 47 2PX 0.53869 48 2PY 0.52108 49 2PZ 0.55180 50 3S 1.11247 51 3PX 0.46070 52 3PY 0.39197 53 3PZ 0.51033 54 10 H 1S 0.47574 55 2S 0.30136 56 11 H 1S 0.46926 57 2S 0.27994 58 12 C 1S 1.98952 59 2S 0.34595 60 2PX 0.53872 61 2PY 0.52107 62 2PZ 0.55179 63 3S 1.11247 64 3PX 0.46087 65 3PY 0.39194 66 3PZ 0.51023 67 13 H 1S 0.46926 68 2S 0.27994 69 14 H 1S 0.47574 70 2S 0.30138 71 15 O 1S 1.98701 72 2S 0.40960 73 2PX 0.76647 74 2PY 0.57492 75 2PZ 0.75466 76 3S 1.55401 77 3PX 0.96433 78 3PY 0.73791 79 3PZ 0.96369 80 16 C 1S 1.98792 81 2S 0.42706 82 2PX 0.48706 83 2PY 0.58483 84 2PZ 0.44031 85 3S 0.52639 86 3PX 0.30935 87 3PY -0.03131 88 3PZ 0.35322 89 17 C 1S 1.98792 90 2S 0.42707 91 2PX 0.48705 92 2PY 0.58480 93 2PZ 0.44036 94 3S 0.52637 95 3PX 0.30938 96 3PY -0.03132 97 3PZ 0.35321 98 18 C 1S 1.99010 99 2S 0.37231 100 2PX 0.48468 101 2PY 0.61144 102 2PZ 0.50379 103 3S 1.01180 104 3PX 0.48589 105 3PY 0.34215 106 3PZ 0.56438 107 19 O 1S 1.98761 108 2S 0.42870 109 2PX 0.71337 110 2PY 0.68896 111 2PZ 0.68056 112 3S 1.56670 113 3PX 0.86830 114 3PY 0.79933 115 3PZ 0.85692 116 20 C 1S 1.99010 117 2S 0.37233 118 2PX 0.48468 119 2PY 0.61142 120 2PZ 0.50382 121 3S 1.01172 122 3PX 0.48600 123 3PY 0.34215 124 3PZ 0.56438 125 21 O 1S 1.98761 126 2S 0.42870 127 2PX 0.71332 128 2PY 0.68897 129 2PZ 0.68060 130 3S 1.56670 131 3PX 0.86825 132 3PY 0.79936 133 3PZ 0.85694 134 22 H 1S 0.46777 135 2S 0.24332 136 23 H 1S 0.46777 137 2S 0.24334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484063 -0.041103 -0.108439 0.439313 0.395467 0.000053 2 C -0.041103 5.483553 0.439362 -0.108434 0.000053 0.395493 3 C -0.108439 0.439362 5.308984 0.407765 0.003348 -0.037543 4 C 0.439313 -0.108434 0.407765 5.309034 -0.037536 0.003347 5 H 0.395467 0.000053 0.003348 -0.037536 0.412339 0.000001 6 H 0.000053 0.395493 -0.037543 0.003347 0.000001 0.412377 7 H 0.002503 -0.035685 0.401360 -0.032177 -0.000031 -0.001858 8 H -0.035686 0.002502 -0.032178 0.401358 -0.001858 -0.000031 9 C 0.266866 -0.062008 0.010143 -0.103340 -0.031430 0.002132 10 H -0.045985 0.002994 -0.000346 0.003979 -0.000993 -0.000045 11 H -0.051895 0.003454 0.000044 -0.001000 -0.001021 -0.000017 12 C -0.062011 0.266883 -0.103294 0.010146 0.002132 -0.031451 13 H 0.003455 -0.051863 -0.000991 0.000040 -0.000017 -0.001022 14 H 0.002993 -0.046005 0.003978 -0.000345 -0.000045 -0.000992 15 O -0.001010 -0.001006 0.002780 0.002795 0.000036 0.000036 16 C -0.016386 0.001842 0.002645 -0.021989 0.001461 -0.000045 17 C 0.001845 -0.016326 -0.021960 0.002640 -0.000045 0.001455 18 C 0.047862 -0.020824 -0.030429 -0.016698 -0.011983 0.000592 19 O -0.001878 0.000004 0.000120 -0.001956 0.002114 0.000000 20 C -0.020836 0.047921 -0.016643 -0.030438 0.000594 -0.011939 21 O 0.000004 -0.001874 -0.001954 0.000120 0.000000 0.002100 22 H -0.009051 0.000754 0.000050 0.000216 -0.000101 -0.000007 23 H 0.000752 -0.009026 0.000215 0.000050 -0.000007 -0.000101 7 8 9 10 11 12 1 C 0.002503 -0.035686 0.266866 -0.045985 -0.051895 -0.062011 2 C -0.035685 0.002502 -0.062008 0.002994 0.003454 0.266883 3 C 0.401360 -0.032178 0.010143 -0.000346 0.000044 -0.103294 4 C -0.032177 0.401358 -0.103340 0.003979 -0.001000 0.010146 5 H -0.000031 -0.001858 -0.031430 -0.000993 -0.001021 0.002132 6 H -0.001858 -0.000031 0.002132 -0.000045 -0.000017 -0.031451 7 H 0.395585 -0.001392 0.000025 0.000001 -0.000005 0.001770 8 H -0.001392 0.395572 0.001770 -0.000021 -0.000041 0.000025 9 C 0.000025 0.001770 5.441325 0.387087 0.396769 0.231197 10 H 0.000001 -0.000021 0.387087 0.495727 -0.026072 -0.037030 11 H -0.000005 -0.000041 0.396769 -0.026072 0.473476 -0.042608 12 C 0.001770 0.000025 0.231197 -0.037030 -0.042608 5.441374 13 H -0.000041 -0.000005 -0.042596 0.002060 -0.005577 0.396762 14 H -0.000021 0.000001 -0.037044 -0.004326 0.002065 0.387067 15 O -0.000209 -0.000209 -0.000012 0.000000 0.000000 -0.000012 16 C 0.000058 0.000661 0.000391 0.000054 -0.000021 -0.000004 17 C 0.000660 0.000058 -0.000004 0.000000 0.000002 0.000390 18 C -0.000164 0.000988 -0.031927 -0.003344 0.001586 -0.005447 19 O 0.000000 0.000297 0.000014 0.000001 0.000000 0.000000 20 C 0.000986 -0.000164 -0.005420 0.001095 0.000031 -0.031910 21 O 0.000297 0.000000 0.000000 0.000000 0.000000 0.000014 22 H 0.000000 -0.000006 -0.001198 0.002406 0.000018 -0.000225 23 H -0.000006 0.000000 -0.000224 -0.000145 0.000008 -0.001195 13 14 15 16 17 18 1 C 0.003455 0.002993 -0.001010 -0.016386 0.001845 0.047862 2 C -0.051863 -0.046005 -0.001006 0.001842 -0.016326 -0.020824 3 C -0.000991 0.003978 0.002780 0.002645 -0.021960 -0.030429 4 C 0.000040 -0.000345 0.002795 -0.021989 0.002640 -0.016698 5 H -0.000017 -0.000045 0.000036 0.001461 -0.000045 -0.011983 6 H -0.001022 -0.000992 0.000036 -0.000045 0.001455 0.000592 7 H -0.000041 -0.000021 -0.000209 0.000058 0.000660 -0.000164 8 H -0.000005 0.000001 -0.000209 0.000661 0.000058 0.000988 9 C -0.042596 -0.037044 -0.000012 0.000391 -0.000004 -0.031927 10 H 0.002060 -0.004326 0.000000 0.000054 0.000000 -0.003344 11 H -0.005577 0.002065 0.000000 -0.000021 0.000002 0.001586 12 C 0.396762 0.387067 -0.000012 -0.000004 0.000390 -0.005447 13 H 0.473453 -0.026082 0.000000 0.000002 -0.000021 0.000032 14 H -0.026082 0.495810 0.000000 0.000000 0.000055 0.001100 15 O 0.000000 0.000000 8.630910 0.189778 0.189780 -0.106679 16 C 0.000002 0.000000 0.189778 4.384658 -0.082745 0.140668 17 C -0.000021 0.000055 0.189780 -0.082745 4.384506 -0.071507 18 C 0.000032 0.001100 -0.106679 0.140668 -0.071507 6.011738 19 O 0.000000 0.000000 -0.045237 0.576728 -0.001265 -0.083319 20 C 0.001584 -0.003358 -0.106678 -0.071497 0.140711 0.176919 21 O 0.000000 0.000001 -0.045236 -0.001265 0.576740 0.003748 22 H 0.000008 -0.000145 0.001388 -0.022244 0.002092 0.388070 23 H 0.000018 0.002408 0.001387 0.002093 -0.022224 -0.024430 19 20 21 22 23 1 C -0.001878 -0.020836 0.000004 -0.009051 0.000752 2 C 0.000004 0.047921 -0.001874 0.000754 -0.009026 3 C 0.000120 -0.016643 -0.001954 0.000050 0.000215 4 C -0.001956 -0.030438 0.000120 0.000216 0.000050 5 H 0.002114 0.000594 0.000000 -0.000101 -0.000007 6 H 0.000000 -0.011939 0.002100 -0.000007 -0.000101 7 H 0.000000 0.000986 0.000297 0.000000 -0.000006 8 H 0.000297 -0.000164 0.000000 -0.000006 0.000000 9 C 0.000014 -0.005420 0.000000 -0.001198 -0.000224 10 H 0.000001 0.001095 0.000000 0.002406 -0.000145 11 H 0.000000 0.000031 0.000000 0.000018 0.000008 12 C 0.000000 -0.031910 0.000014 -0.000225 -0.001195 13 H 0.000000 0.001584 0.000000 0.000008 0.000018 14 H 0.000000 -0.003358 0.000001 -0.000145 0.002408 15 O -0.045237 -0.106678 -0.045236 0.001388 0.001387 16 C 0.576728 -0.071497 -0.001265 -0.022244 0.002093 17 C -0.001265 0.140711 0.576740 0.002092 -0.022224 18 C -0.083319 0.176919 0.003748 0.388070 -0.024430 19 O 8.142044 0.003746 -0.000001 -0.000964 -0.000002 20 C 0.003746 6.011552 -0.083326 -0.024417 0.388093 21 O -0.000001 -0.083326 8.142044 -0.000002 -0.000968 22 H -0.000964 -0.024417 -0.000002 0.374527 -0.000082 23 H -0.000002 0.388093 -0.000968 -0.000082 0.374493 Mulliken atomic charges: 1 1 C -0.250896 2 C -0.250659 3 C -0.227015 4 C -0.226891 5 H 0.267521 6 H 0.267465 7 H 0.268345 8 H 0.268357 9 C -0.422517 10 H 0.222902 11 H 0.250803 12 C -0.422574 13 H 0.250800 14 H 0.222887 15 O -0.712606 16 C 0.915156 17 C 0.915163 18 C -0.366552 19 O -0.590445 20 C -0.366608 21 O -0.590441 22 H 0.288913 23 H 0.288890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016625 2 C 0.016806 3 C 0.041330 4 C 0.041467 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.051188 10 H 0.000000 11 H 0.000000 12 C 0.051113 13 H 0.000000 14 H 0.000000 15 O -0.712606 16 C 0.915156 17 C 0.915163 18 C -0.077638 19 O -0.590445 20 C -0.077718 21 O -0.590441 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1863.3163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3252 Y= -0.0002 Z= -2.2633 Tot= 6.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1080 YY= -85.0875 ZZ= -71.4807 XY= 0.0019 XZ= -0.4991 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5492 YY= -4.5288 ZZ= 9.0780 XY= 0.0019 XZ= -0.4991 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1467 YYY= -0.0097 ZZZ= 0.3959 XYY= -31.8380 XXY= 0.0028 XXZ= -12.6440 XZZ= 9.4365 YZZ= -0.0012 YYZ= -2.8696 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.2908 YYYY= -860.8674 ZZZZ= -368.3347 XXXY= 0.0220 XXXZ= -4.7242 YYYX= 0.0110 YYYZ= -0.0064 ZZZX= 24.7203 ZZZY= -0.0044 XXYY= -394.5129 XXZZ= -276.7523 YYZZ= -179.7710 XXYZ= 0.0041 YYXZ= 2.3208 ZZXY= -0.0035 N-N= 8.247254620543D+02 E-N=-3.066604881299D+03 KE= 6.044495574083D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -20.52177 28.92714 2 (A)--O -20.46614 28.93043 3 (A)--O -20.46569 28.92914 4 (A)--O -11.35053 15.87561 5 (A)--O -11.34959 15.86979 6 (A)--O -11.22498 15.89605 7 (A)--O -11.22416 15.88338 8 (A)--O -11.22307 15.87428 9 (A)--O -11.22284 15.87378 10 (A)--O -11.20325 15.88867 11 (A)--O -11.20290 15.87424 12 (A)--O -11.19481 15.87509 13 (A)--O -11.19442 15.87307 14 (A)--O -1.50187 2.45477 15 (A)--O -1.43494 2.73149 16 (A)--O -1.38481 2.83295 17 (A)--O -1.18293 1.39698 18 (A)--O -1.11699 1.68943 19 (A)--O -1.05044 1.50869 20 (A)--O -1.04829 1.45116 21 (A)--O -0.94034 1.92005 22 (A)--O -0.88094 1.41536 23 (A)--O -0.85114 1.40423 24 (A)--O -0.83642 1.75578 25 (A)--O -0.79764 1.57426 26 (A)--O -0.73426 0.96331 27 (A)--O -0.69772 1.85854 28 (A)--O -0.69376 1.32987 29 (A)--O -0.68647 1.32188 30 (A)--O -0.65452 2.01657 31 (A)--O -0.65391 1.23975 32 (A)--O -0.63341 1.91953 33 (A)--O -0.61806 1.84837 34 (A)--O -0.61799 1.35529 35 (A)--O -0.60782 1.24850 36 (A)--O -0.57951 1.18977 37 (A)--O -0.57130 2.22929 38 (A)--O -0.55916 1.59576 39 (A)--O -0.53489 1.17736 40 (A)--O -0.51228 1.32429 41 (A)--O -0.50157 1.36373 42 (A)--O -0.48349 1.36504 43 (A)--O -0.46597 2.22282 44 (A)--O -0.45953 2.09022 45 (A)--O -0.43648 2.39040 46 (A)--O -0.36231 1.23159 47 (A)--O -0.32445 1.23705 48 (A)--V 0.07340 1.60654 49 (A)--V 0.09467 1.34774 50 (A)--V 0.18746 1.52358 51 (A)--V 0.22030 0.90756 52 (A)--V 0.23629 1.84823 53 (A)--V 0.26845 0.95267 54 (A)--V 0.27710 1.12710 55 (A)--V 0.28221 1.05557 56 (A)--V 0.31398 1.29459 57 (A)--V 0.32333 1.17246 58 (A)--V 0.32819 1.57351 59 (A)--V 0.32979 1.34976 60 (A)--V 0.36292 1.30705 61 (A)--V 0.36588 2.39527 62 (A)--V 0.36868 1.27921 63 (A)--V 0.38864 1.51683 64 (A)--V 0.41145 1.80700 65 (A)--V 0.41325 1.36020 66 (A)--V 0.42251 1.57738 67 (A)--V 0.45862 2.21816 68 (A)--V 0.47891 1.57681 69 (A)--V 0.48368 1.52576 70 (A)--V 0.56229 2.74866 71 (A)--V 0.57580 1.93243 72 (A)--V 0.64961 2.07478 73 (A)--V 0.66605 2.13194 74 (A)--V 0.68655 2.52717 75 (A)--V 0.70558 2.39888 76 (A)--V 0.84608 2.34508 77 (A)--V 0.86097 2.10758 78 (A)--V 0.87240 2.33388 79 (A)--V 0.92488 2.61708 80 (A)--V 0.93678 2.65294 81 (A)--V 0.94049 2.59085 82 (A)--V 0.96631 2.54526 83 (A)--V 0.96719 2.55464 84 (A)--V 0.99866 2.64277 85 (A)--V 1.00617 2.68335 86 (A)--V 1.02601 2.77498 87 (A)--V 1.03178 2.94853 88 (A)--V 1.05224 2.89843 89 (A)--V 1.09011 2.77788 90 (A)--V 1.09031 3.85478 91 (A)--V 1.10970 3.18463 92 (A)--V 1.13454 2.81700 93 (A)--V 1.15767 3.11831 94 (A)--V 1.16320 2.82768 95 (A)--V 1.17328 3.03280 96 (A)--V 1.20263 3.07342 97 (A)--V 1.23268 3.20484 98 (A)--V 1.27402 3.05575 99 (A)--V 1.27406 2.80931 100 (A)--V 1.27709 3.12513 101 (A)--V 1.29186 3.17609 102 (A)--V 1.30505 3.05519 103 (A)--V 1.31569 3.34955 104 (A)--V 1.34020 3.22382 105 (A)--V 1.35594 3.20993 106 (A)--V 1.36660 3.17999 107 (A)--V 1.38058 3.21473 108 (A)--V 1.39621 3.08439 109 (A)--V 1.41425 3.17875 110 (A)--V 1.45450 2.95235 111 (A)--V 1.49113 2.75432 112 (A)--V 1.52610 3.23366 113 (A)--V 1.59556 2.83168 114 (A)--V 1.62053 2.98604 115 (A)--V 1.69672 3.01495 116 (A)--V 1.73422 3.09989 117 (A)--V 1.77601 3.59504 118 (A)--V 1.83160 4.96523 119 (A)--V 1.87387 3.39635 120 (A)--V 1.91097 4.94364 121 (A)--V 1.91440 4.62341 122 (A)--V 1.94455 4.14897 123 (A)--V 1.94535 4.91449 124 (A)--V 1.99515 4.72891 125 (A)--V 2.03821 4.17122 126 (A)--V 2.04704 4.78374 127 (A)--V 2.09445 3.87438 128 (A)--V 2.14135 3.79665 129 (A)--V 2.16339 4.90980 130 (A)--V 2.42461 3.55871 131 (A)--V 2.46565 4.26213 132 (A)--V 2.52196 4.96404 133 (A)--V 2.61840 3.76988 134 (A)--V 3.24388 4.46837 135 (A)--V 3.57065 6.72071 136 (A)--V 3.76568 6.86778 137 (A)--V 3.94623 6.80676 Total kinetic energy from orbitals= 6.044495574083D+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) 1.99859 -11.05277 2 C 1 S Val( 2S) 0.98250 -0.25336 3 C 1 S Ryd( 3S) 0.00132 2.19662 4 C 1 px Val( 2p) 0.96441 -0.07578 5 C 1 px Ryd( 3p) 0.00378 1.14108 6 C 1 py Val( 2p) 1.20390 -0.10025 7 C 1 py Ryd( 3p) 0.00495 1.38135 8 C 1 pz Val( 2p) 1.00825 -0.07876 9 C 1 pz Ryd( 3p) 0.00530 1.09015 10 C 2 S Cor( 1S) 1.99859 -11.05277 11 C 2 S Val( 2S) 0.98248 -0.25331 12 C 2 S Ryd( 3S) 0.00132 2.19632 13 C 2 px Val( 2p) 0.96427 -0.07575 14 C 2 px Ryd( 3p) 0.00378 1.14085 15 C 2 py Val( 2p) 1.20391 -0.10022 16 C 2 py Ryd( 3p) 0.00495 1.38137 17 C 2 pz Val( 2p) 1.00829 -0.07874 18 C 2 pz Ryd( 3p) 0.00530 1.09009 19 C 3 S Cor( 1S) 1.99847 -11.00960 20 C 3 S Val( 2S) 0.93818 -0.18598 21 C 3 S Ryd( 3S) 0.00096 1.92132 22 C 3 px Val( 2p) 1.06941 -0.09031 23 C 3 px Ryd( 3p) 0.00398 1.19230 24 C 3 py Val( 2p) 1.11112 -0.06150 25 C 3 py Ryd( 3p) 0.00588 1.12446 26 C 3 pz Val( 2p) 1.12795 -0.08058 27 C 3 pz Ryd( 3p) 0.00542 1.22287 28 C 4 S Cor( 1S) 1.99847 -11.00961 29 C 4 S Val( 2S) 0.93819 -0.18600 30 C 4 S Ryd( 3S) 0.00096 1.92133 31 C 4 px Val( 2p) 1.06941 -0.09029 32 C 4 px Ryd( 3p) 0.00398 1.19243 33 C 4 py Val( 2p) 1.11106 -0.06150 34 C 4 py Ryd( 3p) 0.00588 1.12429 35 C 4 pz Val( 2p) 1.12788 -0.08058 36 C 4 pz Ryd( 3p) 0.00541 1.22288 37 H 5 S Val( 1S) 0.73616 0.18614 38 H 5 S Ryd( 2S) 0.00129 0.89110 39 H 6 S Val( 1S) 0.73620 0.18611 40 H 6 S Ryd( 2S) 0.00128 0.89100 41 H 7 S Val( 1S) 0.73918 0.19737 42 H 7 S Ryd( 2S) 0.00067 0.87951 43 H 8 S Val( 1S) 0.73917 0.19737 44 H 8 S Ryd( 2S) 0.00067 0.87953 45 C 9 S Cor( 1S) 1.99883 -11.03622 46 C 9 S Val( 2S) 1.02855 -0.29468 47 C 9 S Ryd( 3S) 0.00051 2.28620 48 C 9 px Val( 2p) 1.16085 -0.10730 49 C 9 px Ryd( 3p) 0.00232 1.13034 50 C 9 py Val( 2p) 1.06640 -0.08859 51 C 9 py Ryd( 3p) 0.00246 1.05282 52 C 9 pz Val( 2p) 1.21345 -0.11311 53 C 9 pz Ryd( 3p) 0.00303 1.16988 54 H 10 S Val( 1S) 0.75803 0.14975 55 H 10 S Ryd( 2S) 0.00119 0.97567 56 H 11 S Val( 1S) 0.73941 0.16122 57 H 11 S Ryd( 2S) 0.00127 0.95578 58 C 12 S Cor( 1S) 1.99883 -11.03622 59 C 12 S Val( 2S) 1.02856 -0.29468 60 C 12 S Ryd( 3S) 0.00051 2.28613 61 C 12 px Val( 2p) 1.16099 -0.10732 62 C 12 px Ryd( 3p) 0.00232 1.13057 63 C 12 py Val( 2p) 1.06634 -0.08859 64 C 12 py Ryd( 3p) 0.00246 1.05280 65 C 12 pz Val( 2p) 1.21338 -0.11311 66 C 12 pz Ryd( 3p) 0.00302 1.16960 67 H 13 S Val( 1S) 0.73941 0.16123 68 H 13 S Ryd( 2S) 0.00127 0.95572 69 H 14 S Val( 1S) 0.75805 0.14971 70 H 14 S Ryd( 2S) 0.00120 0.97582 71 O 15 S Cor( 1S) 1.99960 -20.23064 72 O 15 S Val( 2S) 1.63763 -1.21023 73 O 15 S Ryd( 3S) 0.00106 3.54587 74 O 15 px Val( 2p) 1.79606 -0.49395 75 O 15 px Ryd( 3p) 0.00153 1.98294 76 O 15 py Val( 2p) 1.41600 -0.38702 77 O 15 py Ryd( 3p) 0.00022 2.35973 78 O 15 pz Val( 2p) 1.77885 -0.49211 79 O 15 pz Ryd( 3p) 0.00114 1.94089 80 C 16 S Cor( 1S) 1.99890 -11.22036 81 C 16 S Val( 2S) 0.77727 -0.17202 82 C 16 S Ryd( 3S) 0.00558 1.68749 83 C 16 px Val( 2p) 0.81591 -0.03572 84 C 16 px Ryd( 3p) 0.01049 1.05423 85 C 16 py Val( 2p) 0.68386 0.05853 86 C 16 py Ryd( 3p) 0.02250 1.12327 87 C 16 pz Val( 2p) 0.79544 -0.05034 88 C 16 pz Ryd( 3p) 0.00717 1.02766 89 C 17 S Cor( 1S) 1.99890 -11.22035 90 C 17 S Val( 2S) 0.77727 -0.17200 91 C 17 S Ryd( 3S) 0.00558 1.68740 92 C 17 px Val( 2p) 0.81593 -0.03572 93 C 17 px Ryd( 3p) 0.01049 1.05419 94 C 17 py Val( 2p) 0.68384 0.05855 95 C 17 py Ryd( 3p) 0.02250 1.12327 96 C 17 pz Val( 2p) 0.79549 -0.05032 97 C 17 pz Ryd( 3p) 0.00717 1.02767 98 C 18 S Cor( 1S) 1.99841 -11.04801 99 C 18 S Val( 2S) 0.99697 -0.26641 100 C 18 S Ryd( 3S) 0.00147 2.17336 101 C 18 px Val( 2p) 1.08273 -0.12452 102 C 18 px Ryd( 3p) 0.00473 1.20193 103 C 18 py Val( 2p) 1.14656 -0.12279 104 C 18 py Ryd( 3p) 0.00461 1.18215 105 C 18 pz Val( 2p) 1.13899 -0.11976 106 C 18 pz Ryd( 3p) 0.00496 1.27852 107 O 19 S Cor( 1S) 1.99956 -20.10469 108 O 19 S Val( 2S) 1.68785 -1.21464 109 O 19 S Ryd( 3S) 0.00032 3.68767 110 O 19 px Val( 2p) 1.65024 -0.38388 111 O 19 px Ryd( 3p) 0.00069 1.98125 112 O 19 py Val( 2p) 1.65481 -0.45551 113 O 19 py Ryd( 3p) 0.00038 1.89074 114 O 19 pz Val( 2p) 1.58583 -0.35745 115 O 19 pz Ryd( 3p) 0.00058 1.96707 116 C 20 S Cor( 1S) 1.99841 -11.04800 117 C 20 S Val( 2S) 0.99695 -0.26637 118 C 20 S Ryd( 3S) 0.00147 2.17320 119 C 20 px Val( 2p) 1.08274 -0.12449 120 C 20 px Ryd( 3p) 0.00473 1.20196 121 C 20 py Val( 2p) 1.14651 -0.12275 122 C 20 py Ryd( 3p) 0.00461 1.18206 123 C 20 pz Val( 2p) 1.13906 -0.11975 124 C 20 pz Ryd( 3p) 0.00496 1.27859 125 O 21 S Cor( 1S) 1.99956 -20.10468 126 O 21 S Val( 2S) 1.68786 -1.21462 127 O 21 S Ryd( 3S) 0.00032 3.68772 128 O 21 px Val( 2p) 1.65013 -0.38384 129 O 21 px Ryd( 3p) 0.00069 1.98121 130 O 21 py Val( 2p) 1.65483 -0.45549 131 O 21 py Ryd( 3p) 0.00038 1.89076 132 O 21 pz Val( 2p) 1.58591 -0.35746 133 O 21 pz Ryd( 3p) 0.00058 1.96709 134 H 22 S Val( 1S) 0.71829 0.19151 135 H 22 S Ryd( 2S) 0.00095 0.88799 136 H 23 S Val( 1S) 0.71831 0.19152 137 H 23 S Ryd( 2S) 0.00095 0.88797 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 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 17 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 -0.17299 1.99859 4.15906 0.01534 6.17299 C 2 -0.17288 1.99859 4.15895 0.01534 6.17288 C 3 -0.26136 1.99847 4.24666 0.01623 6.26136 C 4 -0.26124 1.99847 4.24654 0.01623 6.26124 H 5 0.26255 0.00000 0.73616 0.00129 0.73745 H 6 0.26251 0.00000 0.73620 0.00128 0.73749 H 7 0.26015 0.00000 0.73918 0.00067 0.73985 H 8 0.26016 0.00000 0.73917 0.00067 0.73984 C 9 -0.47639 1.99883 4.46926 0.00831 6.47639 H 10 0.24077 0.00000 0.75803 0.00119 0.75923 H 11 0.25932 0.00000 0.73941 0.00127 0.74068 C 12 -0.47641 1.99883 4.46928 0.00831 6.47641 H 13 0.25932 0.00000 0.73941 0.00127 0.74068 H 14 0.24075 0.00000 0.75805 0.00120 0.75925 O 15 -0.63210 1.99960 6.62854 0.00395 8.63210 C 16 0.88288 1.99890 3.07248 0.04574 5.11712 C 17 0.88284 1.99890 3.07252 0.04574 5.11716 C 18 -0.37943 1.99841 4.36525 0.01577 6.37943 O 19 -0.58027 1.99956 6.57874 0.00197 8.58027 C 20 -0.37942 1.99841 4.36525 0.01577 6.37942 O 21 -0.58025 1.99956 6.57872 0.00197 8.58025 H 22 0.28076 0.00000 0.71829 0.00095 0.71924 H 23 0.28074 0.00000 0.71831 0.00095 0.71926 ======================================================================= * Total * 0.00000 25.98510 67.79348 0.22142 94.00000 Natural Population -------------------------------------------------------- Core 25.98510 ( 99.9427% of 26) Valence 67.79348 ( 99.6963% of 68) Natural Minimal Basis 93.77858 ( 99.7644% of 94) Natural Rydberg Basis 0.22142 ( 0.2356% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.18)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.18)3p( 0.01) C 3 [core]2S( 0.94)2p( 3.31)3p( 0.02) C 4 [core]2S( 0.94)2p( 3.31)3p( 0.02) H 5 1S( 0.74) H 6 1S( 0.74) H 7 1S( 0.74) H 8 1S( 0.74) C 9 [core]2S( 1.03)2p( 3.44)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.74) C 12 [core]2S( 1.03)2p( 3.44)3p( 0.01) H 13 1S( 0.74) H 14 1S( 0.76) O 15 [core]2S( 1.64)2p( 4.99) C 16 [core]2S( 0.78)2p( 2.30)3S( 0.01)3p( 0.04) C 17 [core]2S( 0.78)2p( 2.30)3S( 0.01)3p( 0.04) C 18 [core]2S( 1.00)2p( 3.37)3p( 0.01) O 19 [core]2S( 1.69)2p( 4.89) C 20 [core]2S( 1.00)2p( 3.37)3p( 0.01) O 21 [core]2S( 1.69)2p( 4.89) H 22 1S( 0.72) H 23 1S( 0.72) 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 89.34535 4.65465 13 26 0 8 7 7 0.81 2(2) 1.90 89.57828 4.42172 13 27 0 7 8 7 0.50 3(3) 1.90 89.57828 4.42172 13 27 0 7 8 7 0.50 4(1) 1.80 90.11251 3.88749 13 25 0 9 3 7 0.50 5(2) 1.80 90.11251 3.88749 13 25 0 9 3 7 0.50 6(1) 1.70 90.77855 3.22145 13 26 0 8 2 7 0.50 7(2) 1.70 90.77855 3.22145 13 26 0 8 2 7 0.50 8(1) 1.60 92.09925 1.90075 13 28 0 6 0 7 0.34 9(2) 1.60 91.26215 2.73785 13 27 0 7 1 7 0.50 10(3) 1.60 92.09925 1.90075 13 28 0 6 0 7 0.34 11(1) 1.50 92.09925 1.90075 13 28 0 6 0 7 0.34 12(2) 1.50 91.60974 2.39026 13 28 0 6 0 7 0.50 13(3) 1.50 92.09925 1.90075 13 28 0 6 0 7 0.34 14(1) 1.60 92.09925 1.90075 13 28 0 6 0 7 0.34 ----------------------------------------------------------------------------- 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 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 20 -------------------------------------------------------- Core 25.98506 ( 99.943% of 26) Valence Lewis 66.11418 ( 97.227% of 68) ================== ============================ Total Lewis 92.09925 ( 97.978% of 94) ----------------------------------------------------- Valence non-Lewis 1.74426 ( 1.856% of 94) Rydberg non-Lewis 0.15649 ( 0.166% of 94) ================== ============================ Total non-Lewis 1.90075 ( 2.022% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98134) BD ( 1) C 1 - C 4 ( 50.19%) 0.7084* C 1 s( 35.29%)p 1.83( 64.71%) 0.0002 0.5938 0.0170 0.2112 0.0152 -0.3751 0.0088 0.6776 0.0485 ( 49.81%) 0.7058* C 4 s( 34.97%)p 1.86( 65.03%) 0.0001 0.5913 0.0096 -0.3188 -0.0023 0.4101 0.0433 -0.6153 -0.0064 2. (1.66760) BD ( 2) C 1 - C 4 ( 46.12%) 0.6791* C 1 s( 2.19%)p44.60( 97.81%) 0.0015 0.1477 -0.0109 0.8013 -0.0348 -0.2527 0.0105 -0.5199 0.0234 ( 53.88%) 0.7340* C 4 s( 0.01%)p 1.00( 99.99%) -0.0007 -0.0080 -0.0032 0.8359 -0.0277 -0.1353 0.0060 -0.5307 0.0208 3. (1.98420) BD ( 1) C 1 - H 5 ( 63.22%) 0.7951* C 1 s( 30.61%)p 2.27( 69.39%) -0.0001 0.5532 -0.0090 0.1149 -0.0059 0.8224 -0.0047 -0.0650 0.0011 ( 36.78%) 0.6065* H 5 s(100.00%) 1.0000 0.0019 4. (1.98075) BD ( 1) C 1 - C 9 ( 50.55%) 0.7110* C 1 s( 31.82%)p 2.14( 68.18%) 0.0002 0.5641 -0.0025 -0.5465 -0.0228 -0.3436 0.0304 -0.5133 -0.0092 ( 49.45%) 0.7032* C 9 s( 25.73%)p 2.89( 74.27%) 0.0004 0.5071 0.0082 0.6628 0.0026 0.3049 0.0218 0.4582 0.0014 5. (1.98135) BD ( 1) C 2 - C 3 ( 50.19%) 0.7084* C 2 s( 35.29%)p 1.83( 64.71%) 0.0002 0.5938 0.0170 0.2113 0.0152 0.3749 -0.0088 0.6777 0.0485 ( 49.81%) 0.7058* C 3 s( 34.97%)p 1.86( 65.03%) 0.0001 0.5913 0.0096 -0.3189 -0.0023 -0.4098 -0.0433 -0.6154 -0.0065 6. (1.66777) BD ( 2) C 2 - C 3 ( 46.11%) 0.6791* C 2 s( 2.19%)p44.60( 97.81%) 0.0015 0.1477 -0.0109 0.8015 -0.0348 0.2523 -0.0105 -0.5197 0.0234 ( 53.89%) 0.7341* C 3 s( 0.01%)p 1.00( 99.99%) -0.0007 -0.0080 -0.0032 0.8361 -0.0277 0.1349 -0.0060 -0.5305 0.0208 7. (1.98420) BD ( 1) C 2 - H 6 ( 63.21%) 0.7951* C 2 s( 30.61%)p 2.27( 69.39%) 0.0001 -0.5532 0.0090 -0.1145 0.0058 0.8225 -0.0047 0.0650 -0.0011 ( 36.79%) 0.6065* H 6 s(100.00%) -1.0000 -0.0019 8. (1.98076) BD ( 1) C 2 - C 12 ( 50.55%) 0.7110* C 2 s( 31.82%)p 2.14( 68.18%) 0.0002 0.5641 -0.0025 -0.5462 -0.0228 0.3439 -0.0304 -0.5134 -0.0092 ( 49.45%) 0.7032* C 12 s( 25.73%)p 2.89( 74.27%) 0.0004 0.5071 0.0082 0.6625 0.0026 -0.3052 -0.0218 0.4585 0.0014 9. (1.97941) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.06%)p 1.94( 65.94%) 0.0000 0.5836 0.0078 -0.0824 0.0167 0.8037 0.0267 0.0660 0.0361 ( 50.00%) 0.7071* C 4 s( 34.06%)p 1.94( 65.94%) 0.0000 0.5836 0.0078 -0.0828 0.0167 -0.8037 -0.0267 0.0658 0.0361 10. (1.97982) BD ( 1) C 3 - H 7 ( 63.02%) 0.7938* C 3 s( 30.97%)p 2.23( 69.03%) -0.0003 0.5563 -0.0141 0.4371 -0.0147 -0.4062 0.0076 0.5779 -0.0030 ( 36.98%) 0.6081* H 7 s(100.00%) 1.0000 0.0010 11. (1.97982) BD ( 1) C 4 - H 8 ( 63.02%) 0.7938* C 4 s( 30.97%)p 2.23( 69.03%) -0.0003 0.5563 -0.0141 0.4375 -0.0147 0.4059 -0.0076 0.5779 -0.0030 ( 36.98%) 0.6081* H 8 s(100.00%) 1.0000 0.0010 12. (1.98801) BD ( 1) C 9 - H 10 ( 62.15%) 0.7884* C 9 s( 24.86%)p 3.02( 75.14%) 0.0000 0.4986 -0.0045 0.0453 -0.0169 0.2951 0.0008 -0.8136 0.0060 ( 37.85%) 0.6152* H 10 s(100.00%) 1.0000 0.0007 13. (1.97477) BD ( 1) C 9 - H 11 ( 62.88%) 0.7930* C 9 s( 24.22%)p 3.13( 75.78%) 0.0001 -0.4921 0.0068 0.7469 -0.0016 -0.2684 -0.0028 -0.3572 0.0163 ( 37.12%) 0.6092* H 11 s(100.00%) -1.0000 -0.0010 14. (1.98482) BD ( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 25.16%)p 2.97( 74.84%) -0.0003 -0.5016 -0.0058 -0.0175 0.0178 0.8646 0.0015 0.0051 0.0135 ( 50.00%) 0.7071* C 12 s( 25.16%)p 2.97( 74.84%) -0.0003 -0.5016 -0.0058 -0.0174 0.0178 -0.8646 -0.0015 0.0043 0.0135 15. (1.97477) BD ( 1) C 12 - H 13 ( 62.88%) 0.7930* C 12 s( 24.22%)p 3.13( 75.78%) 0.0001 -0.4921 0.0068 0.7472 -0.0016 0.2688 0.0028 -0.3563 0.0163 ( 37.12%) 0.6092* H 13 s(100.00%) -1.0000 -0.0010 16. (1.98801) BD ( 1) C 12 - H 14 ( 62.15%) 0.7884* C 12 s( 24.86%)p 3.02( 75.14%) 0.0000 0.4986 -0.0045 0.0461 -0.0169 -0.2944 -0.0008 -0.8138 0.0060 ( 37.85%) 0.6152* H 14 s(100.00%) 1.0000 0.0007 17. (1.98975) BD ( 1) O 15 - C 16 ( 70.23%) 0.8380* O 15 s( 31.42%)p 2.18( 68.58%) -0.0002 0.5605 -0.0005 -0.2937 0.0118 0.7071 -0.0015 -0.3152 0.0116 ( 29.77%) 0.5456* C 16 s( 25.22%)p 2.96( 74.78%) -0.0002 0.5022 -0.0092 0.3979 0.0397 -0.6546 0.0009 0.3978 0.0341 18. (1.98975) BD ( 1) O 15 - C 17 ( 70.23%) 0.8380* O 15 s( 31.42%)p 2.18( 68.58%) -0.0002 0.5605 -0.0005 -0.2935 0.0118 -0.7071 0.0015 -0.3152 0.0116 ( 29.77%) 0.5456* C 17 s( 25.22%)p 2.96( 74.78%) -0.0002 0.5022 -0.0092 0.3976 0.0397 0.6547 -0.0009 0.3979 0.0341 19. (1.98330) BD ( 1) C 16 - C 18 ( 48.08%) 0.6934* C 16 s( 40.07%)p 1.50( 59.93%) 0.0003 0.6326 -0.0237 -0.5891 -0.0002 -0.1612 0.0349 -0.4743 -0.0099 ( 51.92%) 0.7205* C 18 s( 28.60%)p 2.50( 71.40%) 0.0000 0.5348 -0.0029 0.6000 0.0124 0.3281 0.0375 0.4946 -0.0127 20. (1.99774) BD ( 1) C 16 - O 19 ( 33.37%) 0.5777* C 16 s( 34.23%)p 1.92( 65.77%) -0.0002 0.5833 0.0455 0.2879 0.0414 0.7319 0.0799 0.1747 0.0241 ( 66.63%) 0.8163* O 19 s( 44.97%)p 1.22( 55.03%) 0.0000 0.6706 0.0048 -0.2579 0.0026 -0.6816 0.0071 -0.1383 0.0014 21. (1.98823) BD ( 2) C 16 - O 19 ( 31.87%) 0.5646* C 16 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0043 -0.0012 -0.6390 0.0363 0.0725 -0.0056 0.7637 -0.0430 ( 68.13%) 0.8254* O 19 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0053 -0.0006 -0.6341 -0.0009 0.0786 0.0000 0.7692 0.0006 22. (1.98330) BD ( 1) C 17 - C 20 ( 48.08%) 0.6934* C 17 s( 40.07%)p 1.50( 59.93%) 0.0003 0.6326 -0.0237 -0.5890 -0.0002 0.1611 -0.0349 -0.4745 -0.0099 ( 51.92%) 0.7205* C 20 s( 28.60%)p 2.50( 71.40%) 0.0000 0.5348 -0.0029 0.6000 0.0124 -0.3280 -0.0375 0.4946 -0.0127 23. (1.99774) BD ( 1) C 17 - O 21 ( 33.37%) 0.5777* C 17 s( 34.23%)p 1.92( 65.77%) -0.0002 0.5833 0.0455 0.2881 0.0414 -0.7318 -0.0799 0.1746 0.0241 ( 66.63%) 0.8163* O 21 s( 44.97%)p 1.22( 55.03%) 0.0000 0.6706 0.0048 -0.2579 0.0026 0.6816 -0.0071 -0.1385 0.0014 24. (1.98822) BD ( 2) C 17 - O 21 ( 31.87%) 0.5646* C 17 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0042 -0.0012 -0.6391 0.0363 -0.0727 0.0055 0.7636 -0.0430 ( 68.13%) 0.8254* O 21 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0052 -0.0006 -0.6343 -0.0009 -0.0786 0.0000 0.7691 0.0006 25. (1.98013) BD ( 1) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 34.98%)p 1.86( 65.02%) 0.0000 0.5912 0.0161 -0.0552 -0.0219 -0.8018 -0.0336 -0.0380 -0.0354 ( 50.00%) 0.7071* C 20 s( 34.98%)p 1.86( 65.02%) 0.0000 0.5912 0.0161 -0.0557 -0.0219 0.8018 0.0336 -0.0377 -0.0354 26. (1.75260) BD ( 2) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 1.21%)p81.32( 98.79%) -0.0003 -0.1094 0.0137 0.7147 -0.0277 -0.0975 0.0017 -0.6829 0.0215 ( 50.00%) 0.7071* C 20 s( 1.21%)p81.71( 98.79%) -0.0003 -0.1091 0.0137 0.7147 -0.0277 0.0980 -0.0017 -0.6829 0.0215 27. (1.97582) BD ( 1) C 18 - H 22 ( 64.11%) 0.8007* C 18 s( 35.13%)p 1.85( 64.87%) -0.0003 0.5927 -0.0053 -0.3534 0.0128 0.4870 -0.0077 -0.5351 -0.0075 ( 35.89%) 0.5991* H 22 s(100.00%) 1.0000 0.0023 28. (1.97583) BD ( 1) C 20 - H 23 ( 64.11%) 0.8007* C 20 s( 35.14%)p 1.85( 64.86%) -0.0003 0.5927 -0.0053 -0.3533 0.0128 -0.4870 0.0076 -0.5352 -0.0075 ( 35.89%) 0.5991* H 23 s(100.00%) 1.0000 0.0023 29. (1.99856) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0011 0.0001 0.0006 0.0000 0.0007 0.0000 30. (1.99856) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0011 0.0001 -0.0006 0.0000 0.0007 0.0000 31. (1.99847) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0007 0.0000 0.0000 0.0000 -0.0002 0.0000 32. (1.99847) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0007 0.0000 0.0000 0.0000 -0.0002 0.0000 33. (1.99883) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0003 0.0000 0.0001 0.0000 -0.0001 0.0000 34. (1.99883) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0001 0.0000 35. (1.99960) CR ( 1) O 15 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 36. (1.99891) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0002 0.0000 37. (1.99891) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 38. (1.99840) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0004 0.0000 39. (1.99956) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 40. (1.99840) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0004 0.0000 41. (1.99956) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0001 0.0000 -0.0005 0.0000 0.0000 0.0000 42. (1.96722) LP ( 1) O 15 s( 36.99%)p 1.70( 63.01%) -0.0001 0.6082 0.0048 0.5809 0.0063 0.0001 0.0000 0.5409 0.0050 43. (1.80353) LP ( 2) O 15 s( 0.12%)p99.99( 99.88%) 0.0000 0.0344 -0.0011 -0.7001 -0.0051 -0.0001 0.0000 0.7132 0.0062 44. (1.97588) LP ( 1) O 19 s( 54.97%)p 0.82( 45.03%) -0.0007 0.7414 -0.0026 0.2510 0.0033 0.6039 0.0038 0.1503 0.0019 45. (1.85593) LP ( 2) O 19 s( 0.06%)p99.99( 99.94%) -0.0002 0.0241 -0.0014 -0.6844 -0.0013 0.4055 0.0008 -0.6054 -0.0013 46. (1.97589) LP ( 1) O 21 s( 54.97%)p 0.82( 45.03%) -0.0007 0.7414 -0.0026 0.2511 0.0033 -0.6039 -0.0038 0.1504 0.0019 47. (1.85593) LP ( 2) O 21 s( 0.06%)p99.99( 99.94%) -0.0002 0.0241 -0.0014 -0.6842 -0.0013 -0.4057 -0.0008 -0.6056 -0.0013 48. (0.00411) RY*( 1) C 1 s( 1.12%)p88.49( 98.88%) 0.0000 0.0234 0.1031 -0.0014 -0.2100 -0.0212 -0.9480 -0.0021 -0.2134 49. (0.00262) RY*( 2) C 1 s( 2.36%)p41.29( 97.64%) 0.0000 -0.0165 0.1529 -0.0283 0.2937 0.0128 -0.2532 -0.0417 0.9074 50. (0.00211) RY*( 3) C 1 s( 11.04%)p 8.06( 88.96%) 0.0000 0.0215 0.3316 0.0246 0.8683 -0.0107 -0.0749 -0.0336 -0.3580 51. (0.00053) RY*( 4) C 1 s( 85.57%)p 0.17( 14.43%) 0.0000 -0.0099 0.9250 0.0012 -0.3372 0.0150 0.1744 -0.0015 0.0015 52. (0.00411) RY*( 1) C 2 s( 1.12%)p88.06( 98.88%) 0.0000 0.0234 0.1034 -0.0014 -0.2091 0.0212 0.9481 -0.0021 -0.2138 53. (0.00262) RY*( 2) C 2 s( 2.37%)p41.17( 97.63%) 0.0000 -0.0165 0.1531 -0.0283 0.2937 -0.0128 0.2532 -0.0417 0.9073 54. (0.00211) RY*( 3) C 2 s( 11.03%)p 8.07( 88.97%) 0.0000 0.0214 0.3314 0.0246 0.8685 0.0107 0.0739 -0.0336 -0.3579 55. (0.00053) RY*( 4) C 2 s( 85.57%)p 0.17( 14.43%) 0.0000 -0.0098 0.9250 0.0012 -0.3372 -0.0150 -0.1743 -0.0015 0.0013 56. (0.00550) RY*( 1) C 3 s( 1.36%)p72.67( 98.64%) 0.0000 0.0133 0.1157 -0.0083 -0.5697 0.0218 0.3623 -0.0113 -0.7279 57. (0.00308) RY*( 2) C 3 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0022 0.0152 -0.0170 -0.0418 -0.0475 0.8788 -0.0282 0.4717 58. (0.00140) RY*( 3) C 3 s( 20.80%)p 3.81( 79.20%) 0.0000 0.0062 0.4560 0.0323 0.7566 -0.0104 0.2422 -0.0125 -0.3995 59. (0.00022) RY*( 4) C 3 s( 77.81%)p 0.29( 22.19%) 0.0000 -0.0076 0.8821 -0.0011 -0.3162 -0.0053 -0.1875 0.0218 0.2937 60. (0.00550) RY*( 1) C 4 s( 1.36%)p72.60( 98.64%) 0.0000 0.0133 0.1158 -0.0083 -0.5700 -0.0218 -0.3620 -0.0114 -0.7279 61. (0.00308) RY*( 2) C 4 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0022 0.0153 -0.0170 -0.0422 0.0475 -0.8787 -0.0282 0.4717 62. (0.00141) RY*( 3) C 4 s( 20.80%)p 3.81( 79.20%) 0.0000 0.0062 0.4560 0.0323 0.7565 0.0104 -0.2426 -0.0125 -0.3996 63. (0.00022) RY*( 4) C 4 s( 77.81%)p 0.29( 22.19%) 0.0000 -0.0076 0.8821 -0.0011 -0.3160 0.0053 0.1878 0.0218 0.2937 64. (0.00129) RY*( 1) H 5 s(100.00%) -0.0019 1.0000 65. (0.00129) RY*( 1) H 6 s(100.00%) -0.0019 1.0000 66. (0.00067) RY*( 1) H 7 s(100.00%) -0.0010 1.0000 67. (0.00067) RY*( 1) H 8 s(100.00%) -0.0010 1.0000 68. (0.00339) RY*( 1) C 9 s( 1.26%)p78.39( 98.74%) 0.0000 0.0114 0.1117 -0.0049 -0.2493 0.0010 -0.5490 0.0170 0.7896 69. (0.00182) RY*( 2) C 9 s( 1.25%)p79.04( 98.75%) 0.0000 0.0171 0.1105 0.0086 0.7947 -0.0019 -0.5736 -0.0087 -0.1635 70. (0.00110) RY*( 3) C 9 s( 1.13%)p87.22( 98.87%) 0.0000 0.0072 0.1062 -0.0159 0.5398 -0.0165 0.6044 -0.0095 0.5757 71. (0.00025) RY*( 4) C 9 s( 96.39%)p 0.04( 3.61%) 0.0000 -0.0056 0.9818 -0.0093 -0.1195 0.0077 0.0614 -0.0050 -0.1337 72. (0.00120) RY*( 1) H 10 s(100.00%) -0.0007 1.0000 73. (0.00127) RY*( 1) H 11 s(100.00%) -0.0010 1.0000 74. (0.00339) RY*( 1) C 12 s( 1.26%)p78.42( 98.74%) 0.0000 0.0114 0.1116 -0.0049 -0.2498 -0.0010 0.5488 0.0170 0.7896 75. (0.00183) RY*( 2) C 12 s( 1.25%)p79.12( 98.75%) 0.0000 0.0171 0.1104 0.0086 0.7946 0.0019 0.5739 -0.0087 -0.1631 76. (0.00110) RY*( 3) C 12 s( 1.14%)p86.88( 98.86%) 0.0000 0.0072 0.1064 -0.0159 0.5397 0.0165 -0.6043 -0.0095 0.5758 77. (0.00025) RY*( 4) C 12 s( 96.39%)p 0.04( 3.61%) 0.0000 -0.0056 0.9818 -0.0093 -0.1195 -0.0077 -0.0613 -0.0050 -0.1339 78. (0.00127) RY*( 1) H 13 s(100.00%) -0.0010 1.0000 79. (0.00120) RY*( 1) H 14 s(100.00%) -0.0007 1.0000 80. (0.00151) RY*( 1) O 15 s( 50.98%)p 0.96( 49.02%) 0.0000 0.0140 0.7139 -0.0051 -0.6288 0.0000 0.0000 -0.0064 -0.3077 81. (0.00057) RY*( 2) O 15 s( 15.05%)p 5.65( 84.95%) 0.0000 -0.0037 0.3879 -0.0064 0.7212 0.0000 -0.0001 0.0046 -0.5739 82. (0.00045) RY*( 3) O 15 s( 34.02%)p 1.94( 65.98%) 0.0000 -0.0186 0.5830 0.0040 0.2901 0.0000 0.0001 0.0012 0.7587 83. (0.00021) RY*( 4) O 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 -0.0002 84. (0.02183) RY*( 1) C 16 s( 12.00%)p 7.33( 88.00%) 0.0000 -0.0830 0.3364 -0.0286 0.4050 -0.0583 0.8080 -0.0180 0.2419 85. (0.01027) RY*( 2) C 16 s( 0.36%)p99.99( 99.64%) 0.0000 -0.0070 0.0592 -0.0327 0.6220 0.0233 -0.5128 -0.0298 0.5865 86. (0.00165) RY*( 3) C 16 s( 76.53%)p 0.31( 23.47%) 0.0000 0.0222 0.8745 -0.0266 -0.4055 -0.0231 -0.2087 0.0082 0.1594 87. (0.00103) RY*( 4) C 16 s( 11.58%)p 7.63( 88.42%) 0.0000 0.0059 0.3403 0.0311 0.5292 -0.0137 -0.1814 -0.0410 -0.7539 88. (0.02183) RY*( 1) C 17 s( 12.00%)p 7.33( 88.00%) 0.0000 -0.0830 0.3363 -0.0286 0.4051 0.0583 -0.8079 -0.0180 0.2420 89. (0.01027) RY*( 2) C 17 s( 0.36%)p99.99( 99.64%) 0.0000 -0.0070 0.0592 -0.0327 0.6218 -0.0233 0.5130 -0.0298 0.5867 90. (0.00165) RY*( 3) C 17 s( 76.53%)p 0.31( 23.47%) 0.0000 0.0222 0.8745 -0.0266 -0.4056 0.0231 0.2085 0.0082 0.1593 91. (0.00103) RY*( 4) C 17 s( 11.59%)p 7.63( 88.41%) 0.0000 0.0059 0.3404 0.0311 0.5293 0.0137 0.1815 -0.0410 -0.7538 92. (0.00415) RY*( 1) C 18 s( 2.89%)p33.54( 97.11%) 0.0000 0.0192 0.1691 0.0066 0.6784 -0.0230 -0.2096 0.0040 0.6829 93. (0.00250) RY*( 2) C 18 s( 21.29%)p 3.70( 78.71%) 0.0000 0.0112 0.4613 -0.0041 -0.6309 0.0390 -0.5089 0.0332 0.3571 94. (0.00172) RY*( 3) C 18 s( 1.34%)p73.88( 98.66%) 0.0000 0.0219 0.1135 -0.0346 -0.2853 -0.0272 0.8071 -0.0042 0.5018 95. (0.00042) RY*( 4) C 18 s( 74.56%)p 0.34( 25.44%) 0.0000 -0.0164 0.8633 -0.0050 0.2427 0.0078 0.2075 -0.0081 -0.3903 96. (0.00100) RY*( 1) O 19 s( 0.28%)p99.99( 99.72%) 0.0000 0.0015 0.0525 0.0021 -0.7108 0.0007 0.3670 0.0014 -0.5978 97. (0.00035) RY*( 2) O 19 s( 15.07%)p 5.64( 84.93%) 0.0000 0.0015 0.3882 0.0006 -0.6107 0.0018 -0.1359 -0.0006 0.6767 98. (0.00030) RY*( 3) O 19 s( 65.48%)p 0.53( 34.52%) 0.0000 0.0023 0.8092 -0.0002 0.1758 0.0035 -0.4056 0.0006 -0.3870 99. (0.00013) RY*( 4) O 19 s( 19.18%)p 4.21( 80.82%) 0.0000 -0.0086 0.4379 0.0008 0.3016 0.0044 0.8260 0.0007 0.1869 100. (0.00415) RY*( 1) C 20 s( 2.90%)p33.51( 97.10%) 0.0000 0.0192 0.1691 0.0066 0.6782 0.0230 0.2095 0.0040 0.6831 101. (0.00250) RY*( 2) C 20 s( 21.28%)p 3.70( 78.72%) 0.0000 0.0112 0.4611 -0.0041 -0.6312 -0.0390 0.5084 0.0332 0.3574 102. (0.00172) RY*( 3) C 20 s( 1.32%)p74.59( 98.68%) 0.0000 0.0219 0.1129 -0.0346 -0.2851 0.0272 -0.8075 -0.0042 0.5016 103. (0.00042) RY*( 4) C 20 s( 74.58%)p 0.34( 25.42%) 0.0000 -0.0164 0.8634 -0.0050 0.2425 -0.0078 -0.2076 -0.0081 -0.3901 104. (0.00100) RY*( 1) O 21 s( 0.28%)p99.99( 99.72%) 0.0000 0.0015 0.0525 0.0021 -0.7105 -0.0007 -0.3672 0.0014 -0.5979 105. (0.00035) RY*( 2) O 21 s( 15.02%)p 5.66( 84.98%) 0.0000 0.0015 0.3875 0.0006 -0.6110 -0.0018 0.1357 -0.0006 0.6768 106. (0.00030) RY*( 3) O 21 s( 65.53%)p 0.53( 34.47%) 0.0000 0.0023 0.8095 -0.0002 0.1754 -0.0035 0.4057 0.0006 -0.3865 107. (0.00013) RY*( 4) O 21 s( 19.18%)p 4.21( 80.82%) 0.0000 -0.0086 0.4379 0.0008 0.3017 -0.0044 -0.8259 0.0007 0.1872 108. (0.00096) RY*( 1) H 22 s(100.00%) -0.0023 1.0000 109. (0.00095) RY*( 1) H 23 s(100.00%) -0.0023 1.0000 110. (0.01647) BD*( 1) C 1 - C 4 ( 49.81%) 0.7058* C 1 s( 35.29%)p 1.83( 64.71%) -0.0002 -0.5938 -0.0170 -0.2112 -0.0152 0.3751 -0.0088 -0.6776 -0.0485 ( 50.19%) -0.7084* C 4 s( 34.97%)p 1.86( 65.03%) -0.0001 -0.5913 -0.0096 0.3188 0.0023 -0.4101 -0.0433 0.6153 0.0064 111. (0.23460) BD*( 2) C 1 - C 4 ( 53.88%) 0.7340* C 1 s( 2.19%)p44.60( 97.81%) 0.0015 0.1477 -0.0109 0.8013 -0.0348 -0.2527 0.0105 -0.5199 0.0234 ( 46.12%) -0.6791* C 4 s( 0.01%)p 1.00( 99.99%) -0.0007 -0.0080 -0.0032 0.8359 -0.0277 -0.1353 0.0060 -0.5307 0.0208 112. (0.00996) BD*( 1) C 1 - H 5 ( 36.78%) 0.6065* C 1 s( 30.61%)p 2.27( 69.39%) 0.0001 -0.5532 0.0090 -0.1149 0.0059 -0.8224 0.0047 0.0650 -0.0011 ( 63.22%) -0.7951* H 5 s(100.00%) -1.0000 -0.0019 113. (0.01553) BD*( 1) C 1 - C 9 ( 49.45%) 0.7032* C 1 s( 31.82%)p 2.14( 68.18%) -0.0002 -0.5641 0.0025 0.5465 0.0228 0.3436 -0.0304 0.5133 0.0092 ( 50.55%) -0.7110* C 9 s( 25.73%)p 2.89( 74.27%) -0.0004 -0.5071 -0.0082 -0.6628 -0.0026 -0.3049 -0.0218 -0.4582 -0.0014 114. (0.01647) BD*( 1) C 2 - C 3 ( 49.81%) 0.7058* C 2 s( 35.29%)p 1.83( 64.71%) -0.0002 -0.5938 -0.0170 -0.2113 -0.0152 -0.3749 0.0088 -0.6777 -0.0485 ( 50.19%) -0.7084* C 3 s( 34.97%)p 1.86( 65.03%) -0.0001 -0.5913 -0.0096 0.3189 0.0023 0.4098 0.0433 0.6154 0.0065 115. (0.23450) BD*( 2) C 2 - C 3 ( 53.89%) 0.7341* C 2 s( 2.19%)p44.60( 97.81%) 0.0015 0.1477 -0.0109 0.8015 -0.0348 0.2523 -0.0105 -0.5197 0.0234 ( 46.11%) -0.6791* C 3 s( 0.01%)p 1.00( 99.99%) -0.0007 -0.0080 -0.0032 0.8361 -0.0277 0.1349 -0.0060 -0.5305 0.0208 116. (0.00995) BD*( 1) C 2 - H 6 ( 36.79%) 0.6065* C 2 s( 30.61%)p 2.27( 69.39%) -0.0001 0.5532 -0.0090 0.1145 -0.0058 -0.8225 0.0047 -0.0650 0.0011 ( 63.21%) -0.7951* H 6 s(100.00%) 1.0000 0.0019 117. (0.01553) BD*( 1) C 2 - C 12 ( 49.45%) 0.7032* C 2 s( 31.82%)p 2.14( 68.18%) -0.0002 -0.5641 0.0025 0.5462 0.0228 -0.3439 0.0304 0.5134 0.0092 ( 50.55%) -0.7110* C 12 s( 25.73%)p 2.89( 74.27%) -0.0004 -0.5071 -0.0082 -0.6625 -0.0026 0.3052 0.0218 -0.4585 -0.0014 118. (0.01856) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.06%)p 1.94( 65.94%) 0.0000 -0.5836 -0.0078 0.0824 -0.0167 -0.8037 -0.0267 -0.0660 -0.0361 ( 50.00%) -0.7071* C 4 s( 34.06%)p 1.94( 65.94%) 0.0000 -0.5836 -0.0078 0.0828 -0.0167 0.8037 0.0267 -0.0658 -0.0361 119. (0.01104) BD*( 1) C 3 - H 7 ( 36.98%) 0.6081* C 3 s( 30.97%)p 2.23( 69.03%) 0.0003 -0.5563 0.0141 -0.4371 0.0147 0.4062 -0.0076 -0.5779 0.0030 ( 63.02%) -0.7938* H 7 s(100.00%) -1.0000 -0.0010 120. (0.01104) BD*( 1) C 4 - H 8 ( 36.98%) 0.6081* C 4 s( 30.97%)p 2.23( 69.03%) 0.0003 -0.5563 0.0141 -0.4375 0.0147 -0.4059 0.0076 -0.5779 0.0030 ( 63.02%) -0.7938* H 8 s(100.00%) -1.0000 -0.0010 121. (0.00908) BD*( 1) C 9 - H 10 ( 37.85%) 0.6152* C 9 s( 24.86%)p 3.02( 75.14%) 0.0000 -0.4986 0.0045 -0.0453 0.0169 -0.2951 -0.0008 0.8136 -0.0060 ( 62.15%) -0.7884* H 10 s(100.00%) -1.0000 -0.0007 122. (0.01027) BD*( 1) C 9 - H 11 ( 37.12%) 0.6092* C 9 s( 24.22%)p 3.13( 75.78%) -0.0001 0.4921 -0.0068 -0.7469 0.0016 0.2684 0.0028 0.3572 -0.0163 ( 62.88%) -0.7930* H 11 s(100.00%) 1.0000 0.0010 123. (0.01317) BD*( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 25.16%)p 2.97( 74.84%) 0.0003 0.5016 0.0058 0.0175 -0.0178 -0.8646 -0.0015 -0.0051 -0.0135 ( 50.00%) -0.7071* C 12 s( 25.16%)p 2.97( 74.84%) 0.0003 0.5016 0.0058 0.0174 -0.0178 0.8646 0.0015 -0.0043 -0.0135 124. (0.01027) BD*( 1) C 12 - H 13 ( 37.12%) 0.6092* C 12 s( 24.22%)p 3.13( 75.78%) -0.0001 0.4921 -0.0068 -0.7472 0.0016 -0.2688 -0.0028 0.3563 -0.0163 ( 62.88%) -0.7930* H 13 s(100.00%) 1.0000 0.0010 125. (0.00909) BD*( 1) C 12 - H 14 ( 37.85%) 0.6152* C 12 s( 24.86%)p 3.02( 75.14%) 0.0000 -0.4986 0.0045 -0.0461 0.0169 0.2944 0.0008 0.8138 -0.0060 ( 62.15%) -0.7884* H 14 s(100.00%) -1.0000 -0.0007 126. (0.10792) BD*( 1) O 15 - C 16 ( 29.77%) 0.5456* O 15 s( 31.42%)p 2.18( 68.58%) 0.0002 -0.5605 0.0005 0.2937 -0.0118 -0.7071 0.0015 0.3152 -0.0116 ( 70.23%) -0.8380* C 16 s( 25.22%)p 2.96( 74.78%) 0.0002 -0.5022 0.0092 -0.3979 -0.0397 0.6546 -0.0009 -0.3978 -0.0341 127. (0.10792) BD*( 1) O 15 - C 17 ( 29.77%) 0.5456* O 15 s( 31.42%)p 2.18( 68.58%) 0.0002 -0.5605 0.0005 0.2935 -0.0118 0.7071 -0.0015 0.3152 -0.0116 ( 70.23%) -0.8380* C 17 s( 25.22%)p 2.96( 74.78%) 0.0002 -0.5022 0.0092 -0.3976 -0.0397 -0.6547 0.0009 -0.3979 -0.0341 128. (0.05871) BD*( 1) C 16 - C 18 ( 51.92%) 0.7205* C 16 s( 40.07%)p 1.50( 59.93%) 0.0003 0.6326 -0.0237 -0.5891 -0.0002 -0.1612 0.0349 -0.4743 -0.0099 ( 48.08%) -0.6934* C 18 s( 28.60%)p 2.50( 71.40%) 0.0000 0.5348 -0.0029 0.6000 0.0124 0.3281 0.0375 0.4946 -0.0127 129. (0.01304) BD*( 1) C 16 - O 19 ( 66.63%) 0.8163* C 16 s( 34.23%)p 1.92( 65.77%) -0.0002 0.5833 0.0455 0.2879 0.0414 0.7319 0.0799 0.1747 0.0241 ( 33.37%) -0.5777* O 19 s( 44.97%)p 1.22( 55.03%) 0.0000 0.6706 0.0048 -0.2579 0.0026 -0.6816 0.0071 -0.1383 0.0014 130. (0.17927) BD*( 2) C 16 - O 19 ( 68.13%) 0.8254* C 16 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0043 -0.0012 -0.6390 0.0363 0.0725 -0.0056 0.7637 -0.0430 ( 31.87%) -0.5646* O 19 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0053 -0.0006 -0.6341 -0.0009 0.0786 0.0000 0.7692 0.0006 131. (0.05871) BD*( 1) C 17 - C 20 ( 51.92%) 0.7205* C 17 s( 40.07%)p 1.50( 59.93%) 0.0003 0.6326 -0.0237 -0.5890 -0.0002 0.1611 -0.0349 -0.4745 -0.0099 ( 48.08%) -0.6934* C 20 s( 28.60%)p 2.50( 71.40%) 0.0000 0.5348 -0.0029 0.6000 0.0124 -0.3280 -0.0375 0.4946 -0.0127 132. (0.01304) BD*( 1) C 17 - O 21 ( 66.63%) 0.8163* C 17 s( 34.23%)p 1.92( 65.77%) -0.0002 0.5833 0.0455 0.2881 0.0414 -0.7318 -0.0799 0.1746 0.0241 ( 33.37%) -0.5777* O 21 s( 44.97%)p 1.22( 55.03%) 0.0000 0.6706 0.0048 -0.2579 0.0026 0.6816 -0.0071 -0.1385 0.0014 133. (0.17930) BD*( 2) C 17 - O 21 ( 68.13%) 0.8254* C 17 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0042 -0.0012 -0.6391 0.0363 -0.0727 0.0055 0.7636 -0.0430 ( 31.87%) -0.5646* O 21 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0052 -0.0006 -0.6343 -0.0009 -0.0786 0.0000 0.7691 0.0006 134. (0.01535) BD*( 1) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 34.98%)p 1.86( 65.02%) 0.0000 -0.5912 -0.0161 0.0552 0.0219 0.8018 0.0336 0.0380 0.0354 ( 50.00%) -0.7071* C 20 s( 34.98%)p 1.86( 65.02%) 0.0000 -0.5912 -0.0161 0.0557 0.0219 -0.8018 -0.0336 0.0377 0.0354 135. (0.33712) BD*( 2) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 1.21%)p81.32( 98.79%) -0.0003 -0.1094 0.0137 0.7147 -0.0277 -0.0975 0.0017 -0.6829 0.0215 ( 50.00%) -0.7071* C 20 s( 1.21%)p81.71( 98.79%) -0.0003 -0.1091 0.0137 0.7147 -0.0277 0.0980 -0.0017 -0.6829 0.0215 136. (0.01419) BD*( 1) C 18 - H 22 ( 35.89%) 0.5991* C 18 s( 35.13%)p 1.85( 64.87%) 0.0003 -0.5927 0.0053 0.3534 -0.0128 -0.4870 0.0077 0.5351 0.0075 ( 64.11%) -0.8007* H 22 s(100.00%) -1.0000 -0.0023 137. (0.01418) BD*( 1) C 20 - H 23 ( 35.89%) 0.5991* C 20 s( 35.14%)p 1.85( 64.86%) 0.0003 -0.5927 0.0053 0.3533 -0.0128 0.4870 -0.0076 0.5352 0.0075 ( 64.11%) -0.8007* H 23 s(100.00%) -1.0000 -0.0023 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 35.4 303.4 30.7 301.7 4.8 138.2 125.3 6.5 2. BD ( 2) C 1 - C 4 35.4 303.4 121.7 342.5 92.6 58.1 170.9 95.7 3. BD ( 1) C 1 - H 5 94.1 81.4 94.4 82.4 1.1 -- -- -- 4. BD ( 1) C 1 - C 9 123.5 207.3 128.8 208.8 5.4 58.2 26.1 2.0 5. BD ( 1) C 2 - C 3 35.4 56.6 30.7 58.3 4.8 138.2 234.7 6.5 6. BD ( 2) C 2 - C 3 35.4 56.6 121.7 17.5 92.6 58.1 189.1 95.7 7. BD ( 1) C 2 - H 6 94.1 278.6 94.4 277.6 1.1 -- -- -- 8. BD ( 1) C 2 - C 12 123.5 152.7 128.8 151.1 5.4 58.2 333.8 2.0 9. BD ( 1) C 3 - C 4 90.0 90.0 83.0 94.5 8.3 83.0 265.5 8.3 14. BD ( 1) C 9 - C 12 90.0 270.0 91.2 270.0 1.2 91.2 90.0 1.2 17. BD ( 1) O 15 - C 16 114.3 115.5 111.8 111.8 4.2 61.2 303.8 8.7 18. BD ( 1) O 15 - C 17 114.3 244.5 111.8 248.2 4.2 61.2 56.2 8.7 19. BD ( 1) C 16 - C 18 125.7 202.6 128.8 192.1 8.9 56.0 30.8 7.0 20. BD ( 1) C 16 - O 19 78.7 69.3 77.2 67.9 2.0 -- -- -- 21. BD ( 2) C 16 - O 19 78.7 69.3 139.9 353.7 89.6 140.3 352.9 89.8 22. BD ( 1) C 17 - C 20 125.7 157.4 128.8 167.9 8.9 56.0 329.2 7.0 23. BD ( 1) C 17 - O 21 78.7 290.7 77.2 292.1 2.0 -- -- -- 24. BD ( 2) C 17 - O 21 78.7 290.7 139.9 6.4 89.6 140.3 7.1 89.8 25. BD ( 1) C 18 - C 20 90.0 270.0 95.0 264.7 7.3 95.0 95.3 7.3 26. BD ( 2) C 18 - C 20 90.0 270.0 46.4 172.1 95.8 46.4 188.0 95.7 27. BD ( 1) C 18 - H 22 134.7 122.3 132.7 125.4 3.0 -- -- -- 28. BD ( 1) C 20 - H 23 134.7 237.7 132.7 234.6 3.0 -- -- -- 42. LP ( 1) O 15 -- -- 47.1 0.0 -- -- -- -- 43. LP ( 2) O 15 -- -- 44.4 180.0 -- -- -- -- 44. LP ( 1) O 19 -- -- 77.0 67.3 -- -- -- -- 45. LP ( 2) O 19 -- -- 127.3 149.4 -- -- -- -- 46. LP ( 1) O 21 -- -- 77.0 292.7 -- -- -- -- 47. LP ( 2) O 21 -- -- 127.3 210.7 -- -- -- -- 111. BD*( 2) C 1 - C 4 35.4 303.4 121.7 342.5 92.6 58.1 170.9 95.7 115. BD*( 2) C 2 - C 3 35.4 56.6 121.7 17.5 92.6 58.1 189.1 95.7 126. BD*( 1) O 15 - C 16 114.3 115.5 111.8 111.8 4.2 61.2 303.8 8.7 127. BD*( 1) O 15 - C 17 114.3 244.5 111.8 248.2 4.2 61.2 56.2 8.7 130. BD*( 2) C 16 - O 19 78.7 69.3 139.9 353.7 89.6 140.3 352.9 89.8 133. BD*( 2) C 17 - O 21 78.7 290.7 139.9 6.4 89.6 140.3 7.1 89.8 135. BD*( 2) C 18 - C 20 90.0 270.0 46.4 172.1 95.8 46.4 188.0 95.7 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 / 49. RY*( 2) C 1 0.52 2.04 0.029 1. BD ( 1) C 1 - C 4 / 56. RY*( 1) C 3 2.24 2.41 0.066 1. BD ( 1) C 1 - C 4 / 57. RY*( 2) C 3 1.62 2.01 0.051 1. BD ( 1) C 1 - C 4 / 68. RY*( 1) C 9 1.83 2.19 0.057 1. BD ( 1) C 1 - C 4 /111. BD*( 2) C 1 - C 4 0.92 1.14 0.031 1. BD ( 1) C 1 - C 4 /112. BD*( 1) C 1 - H 5 2.24 1.71 0.055 1. BD ( 1) C 1 - C 4 /113. BD*( 1) C 1 - C 9 2.11 1.57 0.051 1. BD ( 1) C 1 - C 4 /118. BD*( 1) C 3 - C 4 4.66 1.79 0.082 1. BD ( 1) C 1 - C 4 /119. BD*( 1) C 3 - H 7 2.21 1.73 0.055 1. BD ( 1) C 1 - C 4 /120. BD*( 1) C 4 - H 8 2.31 1.73 0.056 1. BD ( 1) C 1 - C 4 /121. BD*( 1) C 9 - H 10 1.12 1.67 0.039 2. BD ( 2) C 1 - C 4 / 58. RY*( 3) C 3 1.39 1.68 0.047 2. BD ( 2) C 1 - C 4 /111. BD*( 2) C 1 - C 4 0.51 0.50 0.015 2. BD ( 2) C 1 - C 4 /115. BD*( 2) C 2 - C 3 33.78 0.50 0.119 2. BD ( 2) C 1 - C 4 /121. BD*( 1) C 9 - H 10 1.76 1.03 0.042 2. BD ( 2) C 1 - C 4 /122. BD*( 1) C 9 - H 11 2.02 1.03 0.044 3. BD ( 1) C 1 - H 5 / 60. RY*( 1) C 4 1.47 2.17 0.051 3. BD ( 1) C 1 - H 5 /110. BD*( 1) C 1 - C 4 2.90 1.57 0.060 3. BD ( 1) C 1 - H 5 /111. BD*( 2) C 1 - C 4 0.84 0.90 0.026 3. BD ( 1) C 1 - H 5 /113. BD*( 1) C 1 - C 9 0.52 1.34 0.023 3. BD ( 1) C 1 - H 5 /118. BD*( 1) C 3 - C 4 4.20 1.55 0.072 3. BD ( 1) C 1 - H 5 /123. BD*( 1) C 9 - C 12 2.81 1.28 0.054 4. BD ( 1) C 1 - C 9 / 60. RY*( 1) C 4 1.03 2.28 0.043 4. BD ( 1) C 1 - C 9 / 61. RY*( 2) C 4 2.02 1.88 0.055 4. BD ( 1) C 1 - C 9 / 76. RY*( 3) C 12 0.89 1.88 0.037 4. BD ( 1) C 1 - C 9 /110. BD*( 1) C 1 - C 4 2.82 1.68 0.061 4. BD ( 1) C 1 - C 9 /112. BD*( 1) C 1 - H 5 0.67 1.58 0.029 4. BD ( 1) C 1 - C 9 /120. BD*( 1) C 4 - H 8 3.20 1.60 0.064 4. BD ( 1) C 1 - C 9 /121. BD*( 1) C 9 - H 10 0.83 1.53 0.032 4. BD ( 1) C 1 - C 9 /122. BD*( 1) C 9 - H 11 0.93 1.53 0.034 4. BD ( 1) C 1 - C 9 /123. BD*( 1) C 9 - C 12 0.70 1.39 0.028 4. BD ( 1) C 1 - C 9 /124. BD*( 1) C 12 - H 13 0.55 1.53 0.026 4. BD ( 1) C 1 - C 9 /125. BD*( 1) C 12 - H 14 0.59 1.53 0.027 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 2 0.52 2.04 0.029 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 2.24 2.41 0.066 5. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 1.62 2.01 0.051 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 12 1.83 2.19 0.057 5. BD ( 1) C 2 - C 3 /115. BD*( 2) C 2 - C 3 0.92 1.14 0.031 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 2 - H 6 2.24 1.71 0.055 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 2 - C 12 2.11 1.57 0.051 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 3 - C 4 4.67 1.79 0.082 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 3 - H 7 2.31 1.73 0.056 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 4 - H 8 2.21 1.73 0.055 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 12 - H 14 1.12 1.67 0.039 6. BD ( 2) C 2 - C 3 / 62. RY*( 3) C 4 1.39 1.68 0.047 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 1 - C 4 33.79 0.50 0.119 6. BD ( 2) C 2 - C 3 /115. BD*( 2) C 2 - C 3 0.51 0.50 0.015 6. BD ( 2) C 2 - C 3 /124. BD*( 1) C 12 - H 13 2.02 1.03 0.044 6. BD ( 2) C 2 - C 3 /125. BD*( 1) C 12 - H 14 1.77 1.03 0.042 7. BD ( 1) C 2 - H 6 / 56. RY*( 1) C 3 1.47 2.17 0.051 7. BD ( 1) C 2 - H 6 /114. BD*( 1) C 2 - C 3 2.90 1.57 0.060 7. BD ( 1) C 2 - H 6 /115. BD*( 2) C 2 - C 3 0.84 0.90 0.026 7. BD ( 1) C 2 - H 6 /117. BD*( 1) C 2 - C 12 0.52 1.34 0.023 7. BD ( 1) C 2 - H 6 /118. BD*( 1) C 3 - C 4 4.20 1.55 0.072 7. BD ( 1) C 2 - H 6 /123. BD*( 1) C 9 - C 12 2.81 1.28 0.054 8. BD ( 1) C 2 - C 12 / 56. RY*( 1) C 3 1.03 2.28 0.043 8. BD ( 1) C 2 - C 12 / 57. RY*( 2) C 3 2.02 1.88 0.055 8. BD ( 1) C 2 - C 12 / 70. RY*( 3) C 9 0.89 1.88 0.037 8. BD ( 1) C 2 - C 12 /114. BD*( 1) C 2 - C 3 2.82 1.68 0.061 8. BD ( 1) C 2 - C 12 /116. BD*( 1) C 2 - H 6 0.67 1.58 0.029 8. BD ( 1) C 2 - C 12 /119. BD*( 1) C 3 - H 7 3.20 1.60 0.064 8. BD ( 1) C 2 - C 12 /121. BD*( 1) C 9 - H 10 0.59 1.53 0.027 8. BD ( 1) C 2 - C 12 /122. BD*( 1) C 9 - H 11 0.55 1.53 0.026 8. BD ( 1) C 2 - C 12 /123. BD*( 1) C 9 - C 12 0.70 1.39 0.028 8. BD ( 1) C 2 - C 12 /124. BD*( 1) C 12 - H 13 0.93 1.53 0.034 8. BD ( 1) C 2 - C 12 /125. BD*( 1) C 12 - H 14 0.83 1.53 0.032 9. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 1 1.96 2.39 0.061 9. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 1 1.45 2.00 0.048 9. BD ( 1) C 3 - C 4 / 52. RY*( 1) C 2 1.96 2.39 0.061 9. BD ( 1) C 3 - C 4 / 53. RY*( 2) C 2 1.45 2.00 0.048 9. BD ( 1) C 3 - C 4 /110. BD*( 1) C 1 - C 4 4.37 1.77 0.079 9. BD ( 1) C 3 - C 4 /112. BD*( 1) C 1 - H 5 2.59 1.67 0.059 9. BD ( 1) C 3 - C 4 /114. BD*( 1) C 2 - C 3 4.37 1.77 0.079 9. BD ( 1) C 3 - C 4 /116. BD*( 1) C 2 - H 6 2.59 1.67 0.059 9. BD ( 1) C 3 - C 4 /119. BD*( 1) C 3 - H 7 1.75 1.69 0.049 9. BD ( 1) C 3 - C 4 /120. BD*( 1) C 4 - H 8 1.75 1.69 0.049 10. BD ( 1) C 3 - H 7 / 52. RY*( 1) C 2 1.42 2.17 0.050 10. BD ( 1) C 3 - H 7 / 60. RY*( 1) C 4 1.50 2.16 0.051 10. BD ( 1) C 3 - H 7 /110. BD*( 1) C 1 - C 4 3.39 1.56 0.065 10. BD ( 1) C 3 - H 7 /111. BD*( 2) C 1 - C 4 0.73 0.88 0.024 10. BD ( 1) C 3 - H 7 /114. BD*( 1) C 2 - C 3 2.95 1.56 0.061 10. BD ( 1) C 3 - H 7 /117. BD*( 1) C 2 - C 12 4.83 1.32 0.071 10. BD ( 1) C 3 - H 7 /118. BD*( 1) C 3 - C 4 2.20 1.54 0.052 11. BD ( 1) C 4 - H 8 / 48. RY*( 1) C 1 1.42 2.17 0.050 11. BD ( 1) C 4 - H 8 / 56. RY*( 1) C 3 1.50 2.16 0.051 11. BD ( 1) C 4 - H 8 /110. BD*( 1) C 1 - C 4 2.95 1.56 0.061 11. BD ( 1) C 4 - H 8 /113. BD*( 1) C 1 - C 9 4.83 1.32 0.071 11. BD ( 1) C 4 - H 8 /114. BD*( 1) C 2 - C 3 3.39 1.56 0.065 11. BD ( 1) C 4 - H 8 /115. BD*( 2) C 2 - C 3 0.73 0.88 0.024 11. BD ( 1) C 4 - H 8 /118. BD*( 1) C 3 - C 4 2.20 1.54 0.052 12. BD ( 1) C 9 - H 10 / 74. RY*( 1) C 12 0.77 1.92 0.034 12. BD ( 1) C 9 - H 10 /110. BD*( 1) C 1 - C 4 3.00 1.54 0.061 12. BD ( 1) C 9 - H 10 /113. BD*( 1) C 1 - C 9 0.79 1.31 0.029 12. BD ( 1) C 9 - H 10 /117. BD*( 1) C 2 - C 12 0.93 1.31 0.031 12. BD ( 1) C 9 - H 10 /122. BD*( 1) C 9 - H 11 0.57 1.40 0.025 12. BD ( 1) C 9 - H 10 /123. BD*( 1) C 9 - C 12 0.61 1.26 0.025 12. BD ( 1) C 9 - H 10 /124. BD*( 1) C 12 - H 13 0.66 1.40 0.027 13. BD ( 1) C 9 - H 11 / 74. RY*( 1) C 12 0.61 1.91 0.031 13. BD ( 1) C 9 - H 11 / 75. RY*( 2) C 12 0.52 1.87 0.028 13. BD ( 1) C 9 - H 11 /111. BD*( 2) C 1 - C 4 8.30 0.86 0.080 13. BD ( 1) C 9 - H 11 /113. BD*( 1) C 1 - C 9 0.82 1.30 0.029 13. BD ( 1) C 9 - H 11 /117. BD*( 1) C 2 - C 12 1.00 1.30 0.032 13. BD ( 1) C 9 - H 11 /121. BD*( 1) C 9 - H 10 0.57 1.39 0.025 13. BD ( 1) C 9 - H 11 /123. BD*( 1) C 9 - C 12 0.59 1.24 0.024 13. BD ( 1) C 9 - H 11 /125. BD*( 1) C 12 - H 14 0.89 1.39 0.032 14. BD ( 1) C 9 - C 12 / 49. RY*( 2) C 1 0.62 1.86 0.030 14. BD ( 1) C 9 - C 12 / 53. RY*( 2) C 2 0.62 1.86 0.030 14. BD ( 1) C 9 - C 12 /112. BD*( 1) C 1 - H 5 2.34 1.53 0.054 14. BD ( 1) C 9 - C 12 /113. BD*( 1) C 1 - C 9 0.78 1.39 0.029 14. BD ( 1) C 9 - C 12 /116. BD*( 1) C 2 - H 6 2.34 1.53 0.054 14. BD ( 1) C 9 - C 12 /117. BD*( 1) C 2 - C 12 0.78 1.39 0.029 14. BD ( 1) C 9 - C 12 /121. BD*( 1) C 9 - H 10 0.79 1.48 0.031 14. BD ( 1) C 9 - C 12 /122. BD*( 1) C 9 - H 11 0.79 1.48 0.031 14. BD ( 1) C 9 - C 12 /124. BD*( 1) C 12 - H 13 0.79 1.48 0.031 14. BD ( 1) C 9 - C 12 /125. BD*( 1) C 12 - H 14 0.79 1.48 0.031 15. BD ( 1) C 12 - H 13 / 68. RY*( 1) C 9 0.61 1.91 0.031 15. BD ( 1) C 12 - H 13 / 69. RY*( 2) C 9 0.52 1.87 0.028 15. BD ( 1) C 12 - H 13 /113. BD*( 1) C 1 - C 9 1.01 1.30 0.032 15. BD ( 1) C 12 - H 13 /115. BD*( 2) C 2 - C 3 8.29 0.86 0.080 15. BD ( 1) C 12 - H 13 /117. BD*( 1) C 2 - C 12 0.82 1.30 0.029 15. BD ( 1) C 12 - H 13 /121. BD*( 1) C 9 - H 10 0.89 1.39 0.031 15. BD ( 1) C 12 - H 13 /123. BD*( 1) C 9 - C 12 0.59 1.24 0.024 15. BD ( 1) C 12 - H 13 /125. BD*( 1) C 12 - H 14 0.58 1.39 0.025 16. BD ( 1) C 12 - H 14 / 68. RY*( 1) C 9 0.77 1.92 0.034 16. BD ( 1) C 12 - H 14 /113. BD*( 1) C 1 - C 9 0.93 1.31 0.031 16. BD ( 1) C 12 - H 14 /114. BD*( 1) C 2 - C 3 3.00 1.54 0.061 16. BD ( 1) C 12 - H 14 /117. BD*( 1) C 2 - C 12 0.79 1.31 0.029 16. BD ( 1) C 12 - H 14 /122. BD*( 1) C 9 - H 11 0.67 1.40 0.027 16. BD ( 1) C 12 - H 14 /123. BD*( 1) C 9 - C 12 0.61 1.26 0.025 16. BD ( 1) C 12 - H 14 /124. BD*( 1) C 12 - H 13 0.57 1.40 0.025 29. CR ( 1) C 1 / 60. RY*( 1) C 4 1.01 12.48 0.101 29. CR ( 1) C 1 / 61. RY*( 2) C 4 2.44 12.08 0.153 29. CR ( 1) C 1 / 63. RY*( 4) C 4 0.60 12.71 0.078 29. CR ( 1) C 1 / 64. RY*( 1) H 5 1.57 11.94 0.122 29. CR ( 1) C 1 / 70. RY*( 3) C 9 1.93 12.08 0.136 29. CR ( 1) C 1 /110. BD*( 1) C 1 - C 4 1.22 11.88 0.108 29. CR ( 1) C 1 /111. BD*( 2) C 1 - C 4 0.81 11.21 0.091 30. CR ( 1) C 2 / 56. RY*( 1) C 3 1.02 12.48 0.101 30. CR ( 1) C 2 / 57. RY*( 2) C 3 2.44 12.08 0.153 30. CR ( 1) C 2 / 59. RY*( 4) C 3 0.59 12.71 0.078 30. CR ( 1) C 2 / 65. RY*( 1) H 6 1.57 11.94 0.122 30. CR ( 1) C 2 / 76. RY*( 3) C 12 1.93 12.08 0.136 30. CR ( 1) C 2 /114. BD*( 1) C 2 - C 3 1.22 11.88 0.108 30. CR ( 1) C 2 /115. BD*( 2) C 2 - C 3 0.81 11.21 0.091 31. CR ( 1) C 3 / 53. RY*( 2) C 2 4.54 12.07 0.209 31. CR ( 1) C 3 / 61. RY*( 2) C 4 2.64 12.04 0.159 31. CR ( 1) C 3 / 62. RY*( 3) C 4 0.58 12.35 0.075 31. CR ( 1) C 3 / 66. RY*( 1) H 7 1.63 11.89 0.124 31. CR ( 1) C 3 /114. BD*( 1) C 2 - C 3 0.99 11.84 0.097 32. CR ( 1) C 4 / 49. RY*( 2) C 1 4.54 12.07 0.209 32. CR ( 1) C 4 / 57. RY*( 2) C 3 2.64 12.04 0.159 32. CR ( 1) C 4 / 58. RY*( 3) C 3 0.58 12.35 0.075 32. CR ( 1) C 4 / 67. RY*( 1) H 8 1.63 11.89 0.124 32. CR ( 1) C 4 /110. BD*( 1) C 1 - C 4 0.99 11.84 0.097 33. CR ( 1) C 9 / 48. RY*( 1) C 1 0.62 12.48 0.079 33. CR ( 1) C 9 / 49. RY*( 2) C 1 0.85 12.10 0.091 33. CR ( 1) C 9 / 51. RY*( 4) C 1 0.59 13.01 0.078 33. CR ( 1) C 9 / 72. RY*( 1) H 10 1.32 12.01 0.112 33. CR ( 1) C 9 / 73. RY*( 1) H 11 1.35 11.99 0.114 33. CR ( 1) C 9 / 76. RY*( 3) C 12 0.59 12.07 0.075 34. CR ( 1) C 12 / 52. RY*( 1) C 2 0.62 12.48 0.079 34. CR ( 1) C 12 / 53. RY*( 2) C 2 0.85 12.10 0.091 34. CR ( 1) C 12 / 55. RY*( 4) C 2 0.59 13.01 0.078 34. CR ( 1) C 12 / 70. RY*( 3) C 9 0.59 12.07 0.075 34. CR ( 1) C 12 / 78. RY*( 1) H 13 1.35 11.99 0.114 34. CR ( 1) C 12 / 79. RY*( 1) H 14 1.32 12.01 0.112 111. BD*( 2) C 1 - C 4 / 50. RY*( 3) C 1 0.83 1.17 0.081 111. BD*( 2) C 1 - C 4 / 62. RY*( 3) C 4 1.09 1.18 0.093 111. BD*( 2) C 1 - C 4 /113. BD*( 1) C 1 - C 9 0.78 0.44 0.047 111. BD*( 2) C 1 - C 4 /122. BD*( 1) C 9 - H 11 0.94 0.53 0.057 115. BD*( 2) C 2 - C 3 / 54. RY*( 3) C 2 0.83 1.17 0.081 115. BD*( 2) C 2 - C 3 / 58. RY*( 3) C 3 1.09 1.18 0.093 115. BD*( 2) C 2 - C 3 /117. BD*( 1) C 2 - C 12 0.78 0.44 0.047 115. BD*( 2) C 2 - C 3 /124. BD*( 1) C 12 - H 13 0.94 0.53 0.057 from unit 1 to unit 2 1. BD ( 1) C 1 - C 4 / 86. RY*( 3) C 16 0.24 2.68 0.023 1. BD ( 1) C 1 - C 4 / 87. RY*( 4) C 16 0.11 2.06 0.013 1. BD ( 1) C 1 - C 4 / 92. RY*( 1) C 18 0.50 2.41 0.031 1. BD ( 1) C 1 - C 4 / 93. RY*( 2) C 18 0.70 2.42 0.037 1. BD ( 1) C 1 - C 4 / 95. RY*( 4) C 18 0.08 2.77 0.013 1. BD ( 1) C 1 - C 4 /130. BD*( 2) C 16 - O 19 0.09 1.14 0.009 1. BD ( 1) C 1 - C 4 /135. BD*( 2) C 18 - C 20 1.24 1.10 0.036 2. BD ( 2) C 1 - C 4 / 93. RY*( 2) C 18 0.30 1.79 0.023 2. BD ( 2) C 1 - C 4 / 94. RY*( 3) C 18 0.32 1.51 0.021 2. BD ( 2) C 1 - C 4 /126. BD*( 1) O 15 - C 16 0.07 0.84 0.007 2. BD ( 2) C 1 - C 4 /128. BD*( 1) C 16 - C 18 0.23 0.97 0.014 2. BD ( 2) C 1 - C 4 /129. BD*( 1) C 16 - O 19 0.05 1.18 0.008 2. BD ( 2) C 1 - C 4 /130. BD*( 2) C 16 - O 19 4.62 0.50 0.045 2. BD ( 2) C 1 - C 4 /133. BD*( 2) C 17 - O 21 0.27 0.50 0.011 2. BD ( 2) C 1 - C 4 /135. BD*( 2) C 18 - C 20 33.74 0.47 0.112 2. BD ( 2) C 1 - C 4 /136. BD*( 1) C 18 - H 22 0.11 1.08 0.011 3. BD ( 1) C 1 - H 5 / 94. RY*( 3) C 18 0.52 1.90 0.028 3. BD ( 1) C 1 - H 5 / 95. RY*( 4) C 18 0.05 2.53 0.010 3. BD ( 1) C 1 - H 5 /128. BD*( 1) C 16 - C 18 0.06 1.37 0.008 3. BD ( 1) C 1 - H 5 /134. BD*( 1) C 18 - C 20 0.11 1.55 0.012 3. BD ( 1) C 1 - H 5 /135. BD*( 2) C 18 - C 20 1.52 0.86 0.035 4. BD ( 1) C 1 - C 9 / 87. RY*( 4) C 16 0.09 1.93 0.012 4. BD ( 1) C 1 - C 9 / 92. RY*( 1) C 18 0.28 2.28 0.022 4. BD ( 1) C 1 - C 9 / 93. RY*( 2) C 18 0.90 2.29 0.041 4. BD ( 1) C 1 - C 9 / 94. RY*( 3) C 18 0.27 2.01 0.021 4. BD ( 1) C 1 - C 9 / 95. RY*( 4) C 18 0.10 2.64 0.014 4. BD ( 1) C 1 - C 9 /108. RY*( 1) H 22 0.09 1.73 0.011 4. BD ( 1) C 1 - C 9 /135. BD*( 2) C 18 - C 20 2.62 0.97 0.049 4. BD ( 1) C 1 - C 9 /136. BD*( 1) C 18 - H 22 0.06 1.58 0.009 5. BD ( 1) C 2 - C 3 / 90. RY*( 3) C 17 0.24 2.68 0.023 5. BD ( 1) C 2 - C 3 / 91. RY*( 4) C 17 0.11 2.06 0.013 5. BD ( 1) C 2 - C 3 /100. RY*( 1) C 20 0.50 2.41 0.031 5. BD ( 1) C 2 - C 3 /101. RY*( 2) C 20 0.70 2.42 0.037 5. BD ( 1) C 2 - C 3 /103. RY*( 4) C 20 0.08 2.77 0.013 5. BD ( 1) C 2 - C 3 /133. BD*( 2) C 17 - O 21 0.09 1.14 0.009 5. BD ( 1) C 2 - C 3 /135. BD*( 2) C 18 - C 20 1.23 1.10 0.036 6. BD ( 2) C 2 - C 3 /101. RY*( 2) C 20 0.30 1.79 0.023 6. BD ( 2) C 2 - C 3 /102. RY*( 3) C 20 0.32 1.51 0.021 6. BD ( 2) C 2 - C 3 /127. BD*( 1) O 15 - C 17 0.07 0.84 0.007 6. BD ( 2) C 2 - C 3 /130. BD*( 2) C 16 - O 19 0.27 0.50 0.011 6. BD ( 2) C 2 - C 3 /131. BD*( 1) C 17 - C 20 0.23 0.97 0.014 6. BD ( 2) C 2 - C 3 /132. BD*( 1) C 17 - O 21 0.05 1.18 0.008 6. BD ( 2) C 2 - C 3 /133. BD*( 2) C 17 - O 21 4.62 0.50 0.045 6. BD ( 2) C 2 - C 3 /135. BD*( 2) C 18 - C 20 33.66 0.47 0.112 6. BD ( 2) C 2 - C 3 /137. BD*( 1) C 20 - H 23 0.11 1.08 0.011 7. BD ( 1) C 2 - H 6 /102. RY*( 3) C 20 0.51 1.90 0.028 7. BD ( 1) C 2 - H 6 /103. RY*( 4) C 20 0.05 2.53 0.010 7. BD ( 1) C 2 - H 6 /131. BD*( 1) C 17 - C 20 0.06 1.37 0.008 7. BD ( 1) C 2 - H 6 /134. BD*( 1) C 18 - C 20 0.11 1.55 0.012 7. BD ( 1) C 2 - H 6 /135. BD*( 2) C 18 - C 20 1.52 0.86 0.035 8. BD ( 1) C 2 - C 12 / 91. RY*( 4) C 17 0.09 1.93 0.012 8. BD ( 1) C 2 - C 12 /100. RY*( 1) C 20 0.28 2.28 0.022 8. BD ( 1) C 2 - C 12 /101. RY*( 2) C 20 0.90 2.29 0.041 8. BD ( 1) C 2 - C 12 /102. RY*( 3) C 20 0.27 2.01 0.021 8. BD ( 1) C 2 - C 12 /103. RY*( 4) C 20 0.10 2.64 0.014 8. BD ( 1) C 2 - C 12 /109. RY*( 1) H 23 0.09 1.73 0.011 8. BD ( 1) C 2 - C 12 /135. BD*( 2) C 18 - C 20 2.61 0.97 0.049 8. BD ( 1) C 2 - C 12 /137. BD*( 1) C 20 - H 23 0.06 1.58 0.009 9. BD ( 1) C 3 - C 4 / 86. RY*( 3) C 16 0.08 2.64 0.013 9. BD ( 1) C 3 - C 4 / 90. RY*( 3) C 17 0.08 2.64 0.013 10. BD ( 1) C 3 - H 7 / 90. RY*( 3) C 17 0.14 2.43 0.016 10. BD ( 1) C 3 - H 7 / 91. RY*( 4) C 17 0.07 1.81 0.010 10. BD ( 1) C 3 - H 7 /133. BD*( 2) C 17 - O 21 0.24 0.88 0.014 11. BD ( 1) C 4 - H 8 / 86. RY*( 3) C 16 0.14 2.43 0.016 11. BD ( 1) C 4 - H 8 / 87. RY*( 4) C 16 0.07 1.81 0.010 11. BD ( 1) C 4 - H 8 /130. BD*( 2) C 16 - O 19 0.24 0.88 0.014 12. BD ( 1) C 9 - H 10 / 92. RY*( 1) C 18 0.16 2.14 0.017 12. BD ( 1) C 9 - H 10 / 93. RY*( 2) C 18 0.10 2.16 0.013 12. BD ( 1) C 9 - H 10 /128. BD*( 1) C 16 - C 18 0.12 1.34 0.011 12. BD ( 1) C 9 - H 10 /136. BD*( 1) C 18 - H 22 0.18 1.45 0.015 13. BD ( 1) C 9 - H 11 / 92. RY*( 1) C 18 0.09 2.13 0.012 13. BD ( 1) C 9 - H 11 / 93. RY*( 2) C 18 0.12 2.15 0.015 13. BD ( 1) C 9 - H 11 /130. BD*( 2) C 16 - O 19 0.05 0.86 0.006 14. BD ( 1) C 9 - C 12 / 92. RY*( 1) C 18 0.11 2.23 0.014 14. BD ( 1) C 9 - C 12 /100. RY*( 1) C 20 0.10 2.23 0.014 15. BD ( 1) C 12 - H 13 /100. RY*( 1) C 20 0.09 2.13 0.012 15. BD ( 1) C 12 - H 13 /101. RY*( 2) C 20 0.12 2.15 0.015 15. BD ( 1) C 12 - H 13 /133. BD*( 2) C 17 - O 21 0.05 0.86 0.006 16. BD ( 1) C 12 - H 14 /100. RY*( 1) C 20 0.16 2.14 0.017 16. BD ( 1) C 12 - H 14 /101. RY*( 2) C 20 0.10 2.16 0.013 16. BD ( 1) C 12 - H 14 /131. BD*( 1) C 17 - C 20 0.12 1.34 0.011 16. BD ( 1) C 12 - H 14 /137. BD*( 1) C 20 - H 23 0.18 1.45 0.015 29. CR ( 1) C 1 / 93. RY*( 2) C 18 0.17 12.50 0.041 29. CR ( 1) C 1 / 94. RY*( 3) C 18 0.15 12.22 0.038 29. CR ( 1) C 1 /135. BD*( 2) C 18 - C 20 0.46 11.17 0.070 30. CR ( 1) C 2 /101. RY*( 2) C 20 0.17 12.50 0.041 30. CR ( 1) C 2 /102. RY*( 3) C 20 0.15 12.21 0.038 30. CR ( 1) C 2 /135. BD*( 2) C 18 - C 20 0.46 11.17 0.070 31. CR ( 1) C 3 / 90. RY*( 3) C 17 0.07 12.71 0.027 32. CR ( 1) C 4 / 86. RY*( 3) C 16 0.07 12.71 0.027 111. BD*( 2) C 1 - C 4 /126. BD*( 1) O 15 - C 16 0.19 0.34 0.017 111. BD*( 2) C 1 - C 4 /128. BD*( 1) C 16 - C 18 0.12 0.47 0.018 111. BD*( 2) C 1 - C 4 /136. BD*( 1) C 18 - H 22 0.19 0.57 0.027 115. BD*( 2) C 2 - C 3 /127. BD*( 1) O 15 - C 17 0.19 0.34 0.017 115. BD*( 2) C 2 - C 3 /131. BD*( 1) C 17 - C 20 0.12 0.47 0.018 115. BD*( 2) C 2 - C 3 /137. BD*( 1) C 20 - H 23 0.19 0.57 0.027 from unit 2 to unit 1 19. BD ( 1) C 16 - C 18 / 49. RY*( 2) C 1 0.07 2.00 0.011 19. BD ( 1) C 16 - C 18 / 50. RY*( 3) C 1 0.96 2.26 0.042 19. BD ( 1) C 16 - C 18 / 51. RY*( 4) C 1 0.08 2.91 0.014 19. BD ( 1) C 16 - C 18 / 60. RY*( 1) C 4 0.06 2.37 0.010 19. BD ( 1) C 16 - C 18 / 62. RY*( 3) C 4 0.37 2.27 0.026 19. BD ( 1) C 16 - C 18 / 68. RY*( 1) C 9 0.06 2.14 0.011 19. BD ( 1) C 16 - C 18 / 69. RY*( 2) C 9 0.27 2.10 0.022 19. BD ( 1) C 16 - C 18 /111. BD*( 2) C 1 - C 4 1.13 1.09 0.033 19. BD ( 1) C 16 - C 18 /115. BD*( 2) C 2 - C 3 0.05 1.09 0.007 21. BD ( 2) C 16 - O 19 / 62. RY*( 3) C 4 0.11 1.88 0.013 21. BD ( 2) C 16 - O 19 /111. BD*( 2) C 1 - C 4 0.05 0.70 0.006 21. BD ( 2) C 16 - O 19 /113. BD*( 1) C 1 - C 9 0.14 1.14 0.011 22. BD ( 1) C 17 - C 20 / 53. RY*( 2) C 2 0.07 2.00 0.011 22. BD ( 1) C 17 - C 20 / 54. RY*( 3) C 2 0.96 2.26 0.042 22. BD ( 1) C 17 - C 20 / 55. RY*( 4) C 2 0.08 2.91 0.014 22. BD ( 1) C 17 - C 20 / 56. RY*( 1) C 3 0.06 2.37 0.010 22. BD ( 1) C 17 - C 20 / 58. RY*( 3) C 3 0.37 2.27 0.026 22. BD ( 1) C 17 - C 20 / 74. RY*( 1) C 12 0.06 2.14 0.011 22. BD ( 1) C 17 - C 20 / 75. RY*( 2) C 12 0.27 2.10 0.022 22. BD ( 1) C 17 - C 20 /111. BD*( 2) C 1 - C 4 0.05 1.09 0.007 22. BD ( 1) C 17 - C 20 /115. BD*( 2) C 2 - C 3 1.12 1.09 0.033 24. BD ( 2) C 17 - O 21 / 58. RY*( 3) C 3 0.11 1.88 0.013 24. BD ( 2) C 17 - O 21 /115. BD*( 2) C 2 - C 3 0.05 0.70 0.006 24. BD ( 2) C 17 - O 21 /117. BD*( 1) C 2 - C 12 0.13 1.14 0.011 25. BD ( 1) C 18 - C 20 / 48. RY*( 1) C 1 0.33 2.45 0.025 25. BD ( 1) C 18 - C 20 / 49. RY*( 2) C 1 0.10 2.07 0.013 25. BD ( 1) C 18 - C 20 / 52. RY*( 1) C 2 0.33 2.45 0.025 25. BD ( 1) C 18 - C 20 / 53. RY*( 2) C 2 0.10 2.07 0.013 25. BD ( 1) C 18 - C 20 / 68. RY*( 1) C 9 0.06 2.21 0.010 25. BD ( 1) C 18 - C 20 / 74. RY*( 1) C 12 0.06 2.21 0.010 25. BD ( 1) C 18 - C 20 /111. BD*( 2) C 1 - C 4 0.93 1.16 0.031 25. BD ( 1) C 18 - C 20 /115. BD*( 2) C 2 - C 3 0.92 1.16 0.031 26. BD ( 2) C 18 - C 20 / 50. RY*( 3) C 1 0.52 1.70 0.028 26. BD ( 2) C 18 - C 20 / 54. RY*( 3) C 2 0.52 1.70 0.028 26. BD ( 2) C 18 - C 20 /111. BD*( 2) C 1 - C 4 18.76 0.54 0.090 26. BD ( 2) C 18 - C 20 /113. BD*( 1) C 1 - C 9 0.40 0.97 0.019 26. BD ( 2) C 18 - C 20 /115. BD*( 2) C 2 - C 3 18.73 0.54 0.090 26. BD ( 2) C 18 - C 20 /117. BD*( 1) C 2 - C 12 0.40 0.97 0.019 26. BD ( 2) C 18 - C 20 /122. BD*( 1) C 9 - H 11 0.52 1.06 0.022 26. BD ( 2) C 18 - C 20 /124. BD*( 1) C 12 - H 13 0.53 1.06 0.022 27. BD ( 1) C 18 - H 22 / 49. RY*( 2) C 1 0.17 1.83 0.016 27. BD ( 1) C 18 - H 22 / 50. RY*( 3) C 1 0.46 2.09 0.028 27. BD ( 1) C 18 - H 22 / 51. RY*( 4) C 1 0.20 2.74 0.021 27. BD ( 1) C 18 - H 22 / 62. RY*( 3) C 4 0.10 2.10 0.013 27. BD ( 1) C 18 - H 22 / 69. RY*( 2) C 9 0.24 1.94 0.019 27. BD ( 1) C 18 - H 22 /110. BD*( 1) C 1 - C 4 0.08 1.60 0.010 27. BD ( 1) C 18 - H 22 /111. BD*( 2) C 1 - C 4 4.36 0.93 0.060 27. BD ( 1) C 18 - H 22 /113. BD*( 1) C 1 - C 9 0.12 1.36 0.011 27. BD ( 1) C 18 - H 22 /121. BD*( 1) C 9 - H 10 0.08 1.46 0.010 27. BD ( 1) C 18 - H 22 /122. BD*( 1) C 9 - H 11 0.15 1.45 0.013 28. BD ( 1) C 20 - H 23 / 53. RY*( 2) C 2 0.17 1.83 0.016 28. BD ( 1) C 20 - H 23 / 54. RY*( 3) C 2 0.46 2.09 0.028 28. BD ( 1) C 20 - H 23 / 55. RY*( 4) C 2 0.20 2.74 0.021 28. BD ( 1) C 20 - H 23 / 58. RY*( 3) C 3 0.10 2.10 0.013 28. BD ( 1) C 20 - H 23 / 75. RY*( 2) C 12 0.24 1.94 0.019 28. BD ( 1) C 20 - H 23 /114. BD*( 1) C 2 - C 3 0.08 1.60 0.010 28. BD ( 1) C 20 - H 23 /115. BD*( 2) C 2 - C 3 4.35 0.93 0.060 28. BD ( 1) C 20 - H 23 /117. BD*( 1) C 2 - C 12 0.12 1.36 0.011 28. BD ( 1) C 20 - H 23 /124. BD*( 1) C 12 - H 13 0.14 1.45 0.013 28. BD ( 1) C 20 - H 23 /125. BD*( 1) C 12 - H 14 0.08 1.46 0.010 36. CR ( 1) C 16 / 62. RY*( 3) C 4 0.08 12.56 0.029 37. CR ( 1) C 17 / 58. RY*( 3) C 3 0.08 12.56 0.029 38. CR ( 1) C 18 / 50. RY*( 3) C 1 0.22 12.37 0.046 38. CR ( 1) C 18 / 51. RY*( 4) C 1 0.06 13.02 0.024 38. CR ( 1) C 18 /111. BD*( 2) C 1 - C 4 0.51 11.21 0.072 40. CR ( 1) C 20 / 54. RY*( 3) C 2 0.22 12.37 0.046 40. CR ( 1) C 20 / 55. RY*( 4) C 2 0.06 13.02 0.024 40. CR ( 1) C 20 /115. BD*( 2) C 2 - C 3 0.51 11.21 0.072 43. LP ( 2) O 15 / 58. RY*( 3) C 3 0.11 1.82 0.013 43. LP ( 2) O 15 / 62. RY*( 3) C 4 0.11 1.82 0.013 43. LP ( 2) O 15 /111. BD*( 2) C 1 - C 4 0.62 0.64 0.018 43. LP ( 2) O 15 /115. BD*( 2) C 2 - C 3 0.62 0.64 0.018 135. BD*( 2) C 18 - C 20 / 50. RY*( 3) C 1 0.08 1.20 0.021 135. BD*( 2) C 18 - C 20 / 54. RY*( 3) C 2 0.07 1.20 0.021 135. BD*( 2) C 18 - C 20 /111. BD*( 2) C 1 - C 4 83.99 0.04 0.093 135. BD*( 2) C 18 - C 20 /112. BD*( 1) C 1 - H 5 0.06 0.61 0.013 135. BD*( 2) C 18 - C 20 /113. BD*( 1) C 1 - C 9 0.16 0.47 0.018 135. BD*( 2) C 18 - C 20 /115. BD*( 2) C 2 - C 3 83.77 0.04 0.092 135. BD*( 2) C 18 - C 20 /116. BD*( 1) C 2 - H 6 0.06 0.61 0.013 135. BD*( 2) C 18 - C 20 /117. BD*( 1) C 2 - C 12 0.16 0.47 0.018 135. BD*( 2) C 18 - C 20 /122. BD*( 1) C 9 - H 11 0.12 0.56 0.017 135. BD*( 2) C 18 - C 20 /124. BD*( 1) C 12 - H 13 0.12 0.56 0.017 within unit 2 17. BD ( 1) O 15 - C 16 / 85. RY*( 2) C 16 0.75 2.26 0.037 17. BD ( 1) O 15 - C 16 / 89. RY*( 2) C 17 3.61 2.26 0.080 17. BD ( 1) O 15 - C 16 /132. BD*( 1) C 17 - O 21 3.73 2.01 0.077 17. BD ( 1) O 15 - C 16 /136. BD*( 1) C 18 - H 22 1.91 1.90 0.054 18. BD ( 1) O 15 - C 17 / 85. RY*( 2) C 16 3.61 2.26 0.080 18. BD ( 1) O 15 - C 17 / 89. RY*( 2) C 17 0.75 2.26 0.037 18. BD ( 1) O 15 - C 17 /129. BD*( 1) C 16 - O 19 3.73 2.01 0.077 18. BD ( 1) O 15 - C 17 /137. BD*( 1) C 20 - H 23 1.91 1.90 0.054 19. BD ( 1) C 16 - C 18 / 80. RY*( 1) O 15 0.52 3.78 0.040 19. BD ( 1) C 16 - C 18 / 96. RY*( 1) O 19 1.39 2.97 0.058 19. BD ( 1) C 16 - C 18 /100. RY*( 1) C 20 2.05 2.37 0.062 19. BD ( 1) C 16 - C 18 /102. RY*( 3) C 20 0.53 2.10 0.030 19. BD ( 1) C 16 - C 18 /126. BD*( 1) O 15 - C 16 1.07 1.43 0.036 19. BD ( 1) C 16 - C 18 /129. BD*( 1) C 16 - O 19 1.78 1.77 0.050 19. BD ( 1) C 16 - C 18 /131. BD*( 1) C 17 - C 20 0.86 1.57 0.033 19. BD ( 1) C 16 - C 18 /134. BD*( 1) C 18 - C 20 2.66 1.75 0.061 19. BD ( 1) C 16 - C 18 /136. BD*( 1) C 18 - H 22 0.91 1.67 0.035 19. BD ( 1) C 16 - C 18 /137. BD*( 1) C 20 - H 23 4.55 1.67 0.078 20. BD ( 1) C 16 - O 19 / 84. RY*( 1) C 16 2.68 2.52 0.074 20. BD ( 1) C 16 - O 19 /127. BD*( 1) O 15 - C 17 0.97 2.00 0.041 20. BD ( 1) C 16 - O 19 /128. BD*( 1) C 16 - C 18 1.68 2.14 0.054 21. BD ( 2) C 16 - O 19 /130. BD*( 2) C 16 - O 19 0.58 0.70 0.019 21. BD ( 2) C 16 - O 19 /135. BD*( 2) C 18 - C 20 4.71 0.66 0.055 22. BD ( 1) C 17 - C 20 / 80. RY*( 1) O 15 0.52 3.78 0.040 22. BD ( 1) C 17 - C 20 / 92. RY*( 1) C 18 2.05 2.37 0.062 22. BD ( 1) C 17 - C 20 / 94. RY*( 3) C 18 0.53 2.10 0.030 22. BD ( 1) C 17 - C 20 /104. RY*( 1) O 21 1.39 2.97 0.058 22. BD ( 1) C 17 - C 20 /127. BD*( 1) O 15 - C 17 1.07 1.43 0.036 22. BD ( 1) C 17 - C 20 /128. BD*( 1) C 16 - C 18 0.86 1.57 0.033 22. BD ( 1) C 17 - C 20 /132. BD*( 1) C 17 - O 21 1.78 1.77 0.050 22. BD ( 1) C 17 - C 20 /134. BD*( 1) C 18 - C 20 2.66 1.75 0.061 22. BD ( 1) C 17 - C 20 /136. BD*( 1) C 18 - H 22 4.55 1.67 0.078 22. BD ( 1) C 17 - C 20 /137. BD*( 1) C 20 - H 23 0.91 1.67 0.035 23. BD ( 1) C 17 - O 21 / 88. RY*( 1) C 17 2.68 2.52 0.074 23. BD ( 1) C 17 - O 21 /126. BD*( 1) O 15 - C 16 0.97 2.00 0.041 23. BD ( 1) C 17 - O 21 /131. BD*( 1) C 17 - C 20 1.68 2.14 0.054 24. BD ( 2) C 17 - O 21 /133. BD*( 2) C 17 - O 21 0.58 0.70 0.019 24. BD ( 2) C 17 - O 21 /135. BD*( 2) C 18 - C 20 4.71 0.66 0.055 25. BD ( 1) C 18 - C 20 / 85. RY*( 2) C 16 1.86 2.09 0.056 25. BD ( 1) C 18 - C 20 / 89. RY*( 2) C 17 1.86 2.09 0.056 25. BD ( 1) C 18 - C 20 /126. BD*( 1) O 15 - C 16 0.81 1.50 0.032 25. BD ( 1) C 18 - C 20 /127. BD*( 1) O 15 - C 17 0.81 1.50 0.032 25. BD ( 1) C 18 - C 20 /128. BD*( 1) C 16 - C 18 1.34 1.64 0.042 25. BD ( 1) C 18 - C 20 /129. BD*( 1) C 16 - O 19 3.88 1.84 0.076 25. BD ( 1) C 18 - C 20 /131. BD*( 1) C 17 - C 20 1.34 1.64 0.042 25. BD ( 1) C 18 - C 20 /132. BD*( 1) C 17 - O 21 3.88 1.84 0.076 25. BD ( 1) C 18 - C 20 /136. BD*( 1) C 18 - H 22 3.29 1.74 0.068 25. BD ( 1) C 18 - C 20 /137. BD*( 1) C 20 - H 23 3.29 1.74 0.068 26. BD ( 2) C 18 - C 20 /130. BD*( 2) C 16 - O 19 26.91 0.54 0.109 26. BD ( 2) C 18 - C 20 /133. BD*( 2) C 17 - O 21 26.91 0.54 0.109 27. BD ( 1) C 18 - H 22 / 84. RY*( 1) C 16 1.36 1.78 0.044 27. BD ( 1) C 18 - H 22 /100. RY*( 1) C 20 1.34 2.20 0.049 27. BD ( 1) C 18 - H 22 /126. BD*( 1) O 15 - C 16 2.18 1.26 0.048 27. BD ( 1) C 18 - H 22 /128. BD*( 1) C 16 - C 18 1.18 1.40 0.037 27. BD ( 1) C 18 - H 22 /131. BD*( 1) C 17 - C 20 2.31 1.40 0.051 27. BD ( 1) C 18 - H 22 /134. BD*( 1) C 18 - C 20 5.03 1.58 0.080 28. BD ( 1) C 20 - H 23 / 88. RY*( 1) C 17 1.36 1.78 0.044 28. BD ( 1) C 20 - H 23 / 92. RY*( 1) C 18 1.34 2.20 0.049 28. BD ( 1) C 20 - H 23 /127. BD*( 1) O 15 - C 17 2.17 1.26 0.048 28. BD ( 1) C 20 - H 23 /128. BD*( 1) C 16 - C 18 2.31 1.40 0.051 28. BD ( 1) C 20 - H 23 /131. BD*( 1) C 17 - C 20 1.18 1.40 0.037 28. BD ( 1) C 20 - H 23 /134. BD*( 1) C 18 - C 20 5.03 1.58 0.080 35. CR ( 1) O 15 / 82. RY*( 3) O 15 0.69 22.71 0.112 35. CR ( 1) O 15 / 85. RY*( 2) C 16 3.37 21.32 0.240 35. CR ( 1) O 15 / 89. RY*( 2) C 17 3.37 21.32 0.240 36. CR ( 1) C 16 / 84. RY*( 1) C 16 1.10 12.23 0.104 36. CR ( 1) C 16 / 92. RY*( 1) C 18 1.30 12.65 0.115 36. CR ( 1) C 16 /126. BD*( 1) O 15 - C 16 1.44 11.71 0.119 36. CR ( 1) C 16 /127. BD*( 1) O 15 - C 17 0.71 11.71 0.084 36. CR ( 1) C 16 /128. BD*( 1) C 16 - C 18 1.22 11.85 0.109 37. CR ( 1) C 17 / 88. RY*( 1) C 17 1.10 12.23 0.104 37. CR ( 1) C 17 /100. RY*( 1) C 20 1.30 12.65 0.115 37. CR ( 1) C 17 /126. BD*( 1) O 15 - C 16 0.71 11.71 0.084 37. CR ( 1) C 17 /127. BD*( 1) O 15 - C 17 1.44 11.71 0.119 37. CR ( 1) C 17 /131. BD*( 1) C 17 - C 20 1.22 11.85 0.109 38. CR ( 1) C 18 / 84. RY*( 1) C 16 0.85 12.06 0.091 38. CR ( 1) C 18 / 85. RY*( 2) C 16 1.52 12.13 0.122 38. CR ( 1) C 18 / 86. RY*( 3) C 16 0.85 12.75 0.093 38. CR ( 1) C 18 /101. RY*( 2) C 20 1.92 12.49 0.138 38. CR ( 1) C 18 /102. RY*( 3) C 20 2.14 12.21 0.144 38. CR ( 1) C 18 /108. RY*( 1) H 22 1.76 11.93 0.129 38. CR ( 1) C 18 /129. BD*( 1) C 16 - O 19 0.70 11.89 0.082 38. CR ( 1) C 18 /134. BD*( 1) C 18 - C 20 1.54 11.86 0.121 38. CR ( 1) C 18 /135. BD*( 2) C 18 - C 20 0.96 11.17 0.101 38. CR ( 1) C 18 /137. BD*( 1) C 20 - H 23 0.72 11.78 0.082 39. CR ( 1) O 19 / 84. RY*( 1) C 16 12.25 21.12 0.457 39. CR ( 1) O 19 / 99. RY*( 4) O 19 0.85 22.35 0.123 39. CR ( 1) O 19 /128. BD*( 1) C 16 - C 18 0.55 20.74 0.097 40. CR ( 1) C 20 / 88. RY*( 1) C 17 0.85 12.06 0.091 40. CR ( 1) C 20 / 89. RY*( 2) C 17 1.52 12.13 0.122 40. CR ( 1) C 20 / 90. RY*( 3) C 17 0.85 12.75 0.093 40. CR ( 1) C 20 / 93. RY*( 2) C 18 1.92 12.49 0.138 40. CR ( 1) C 20 / 94. RY*( 3) C 18 2.14 12.21 0.144 40. CR ( 1) C 20 /109. RY*( 1) H 23 1.76 11.93 0.129 40. CR ( 1) C 20 /132. BD*( 1) C 17 - O 21 0.70 11.89 0.082 40. CR ( 1) C 20 /134. BD*( 1) C 18 - C 20 1.54 11.86 0.121 40. CR ( 1) C 20 /135. BD*( 2) C 18 - C 20 0.95 11.17 0.101 40. CR ( 1) C 20 /136. BD*( 1) C 18 - H 22 0.72 11.78 0.082 41. CR ( 1) O 21 / 88. RY*( 1) C 17 12.25 21.12 0.457 41. CR ( 1) O 21 /107. RY*( 4) O 21 0.85 22.35 0.123 41. CR ( 1) O 21 /131. BD*( 1) C 17 - C 20 0.55 20.74 0.097 42. LP ( 1) O 15 / 85. RY*( 2) C 16 5.66 1.88 0.093 42. LP ( 1) O 15 / 89. RY*( 2) C 17 5.66 1.88 0.093 42. LP ( 1) O 15 /128. BD*( 1) C 16 - C 18 4.03 1.42 0.068 42. LP ( 1) O 15 /129. BD*( 1) C 16 - O 19 2.34 1.63 0.055 42. LP ( 1) O 15 /131. BD*( 1) C 17 - C 20 4.03 1.42 0.068 42. LP ( 1) O 15 /132. BD*( 1) C 17 - O 21 2.34 1.63 0.055 43. LP ( 2) O 15 /130. BD*( 2) C 16 - O 19 53.25 0.64 0.166 43. LP ( 2) O 15 /133. BD*( 2) C 17 - O 21 53.25 0.64 0.166 44. LP ( 1) O 19 / 84. RY*( 1) C 16 31.01 1.95 0.220 44. LP ( 1) O 19 /126. BD*( 1) O 15 - C 16 1.05 1.44 0.035 44. LP ( 1) O 19 /128. BD*( 1) C 16 - C 18 2.95 1.57 0.061 45. LP ( 2) O 19 / 85. RY*( 2) C 16 0.83 1.52 0.033 45. LP ( 2) O 19 /126. BD*( 1) O 15 - C 16 61.96 0.93 0.216 45. LP ( 2) O 19 /128. BD*( 1) C 16 - C 18 25.98 1.06 0.152 46. LP ( 1) O 21 / 88. RY*( 1) C 17 31.01 1.95 0.220 46. LP ( 1) O 21 /127. BD*( 1) O 15 - C 17 1.05 1.44 0.035 46. LP ( 1) O 21 /131. BD*( 1) C 17 - C 20 2.95 1.57 0.061 47. LP ( 2) O 21 / 89. RY*( 2) C 17 0.83 1.52 0.033 47. LP ( 2) O 21 /127. BD*( 1) O 15 - C 17 61.96 0.93 0.216 47. LP ( 2) O 21 /131. BD*( 1) C 17 - C 20 25.98 1.06 0.152 126. BD*( 1) O 15 - C 16 / 83. RY*( 4) O 15 0.51 1.87 0.118 126. BD*( 1) O 15 - C 16 / 85. RY*( 2) C 16 0.83 0.59 0.082 126. BD*( 1) O 15 - C 16 /131. BD*( 1) C 17 - C 20 1.15 0.14 0.039 126. BD*( 1) O 15 - C 16 /132. BD*( 1) C 17 - O 21 0.56 0.34 0.051 126. BD*( 1) O 15 - C 16 /134. BD*( 1) C 18 - C 20 1.69 0.32 0.083 126. BD*( 1) O 15 - C 16 /136. BD*( 1) C 18 - H 22 1.36 0.24 0.065 127. BD*( 1) O 15 - C 17 / 83. RY*( 4) O 15 0.51 1.87 0.118 127. BD*( 1) O 15 - C 17 / 89. RY*( 2) C 17 0.83 0.59 0.082 127. BD*( 1) O 15 - C 17 /128. BD*( 1) C 16 - C 18 1.15 0.14 0.039 127. BD*( 1) O 15 - C 17 /129. BD*( 1) C 16 - O 19 0.56 0.34 0.051 127. BD*( 1) O 15 - C 17 /134. BD*( 1) C 18 - C 20 1.69 0.32 0.083 127. BD*( 1) O 15 - C 17 /137. BD*( 1) C 20 - H 23 1.36 0.24 0.065 130. BD*( 2) C 16 - O 19 / 97. RY*( 2) O 19 0.65 2.03 0.108 133. BD*( 2) C 17 - O 21 /105. RY*( 2) O 21 0.65 2.03 0.108 135. BD*( 2) C 18 - C 20 / 93. RY*( 2) C 18 0.57 1.32 0.059 135. BD*( 2) C 18 - C 20 / 94. RY*( 3) C 18 0.84 1.04 0.064 135. BD*( 2) C 18 - C 20 /101. RY*( 2) C 20 0.57 1.32 0.059 135. BD*( 2) C 18 - C 20 /102. RY*( 3) C 20 0.84 1.04 0.064 135. BD*( 2) C 18 - C 20 /130. BD*( 2) C 16 - O 19 83.91 0.04 0.097 135. BD*( 2) C 18 - C 20 /133. BD*( 2) C 17 - O 21 83.93 0.04 0.097 135. BD*( 2) C 18 - C 20 /136. BD*( 1) C 18 - H 22 0.89 0.61 0.050 135. BD*( 2) C 18 - C 20 /137. BD*( 1) C 20 - H 23 0.89 0.61 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8) 1. BD ( 1) C 1 - C 4 1.98134 -0.98061 118(g),120(g),56(v),112(g) 119(v),113(g),68(v),57(v) 135(r),121(v),111(g),93(r) 49(g),92(r),86(r),87(r) 130(r),95(r) 2. BD ( 2) C 1 - C 4 1.66760 -0.34440 115(v),135(r),130(r),122(v) 121(v),58(v),94(r),93(r) 133(r),128(r),136(r),126(r) 3. BD ( 1) C 1 - H 5 1.98420 -0.74186 118(v),110(g),123(v),135(r) 60(v),111(g),94(r),113(g) 134(r),128(r),95(r),126(r) 4. BD ( 1) C 1 - C 9 1.98075 -0.84792 120(v),135(r),110(g),61(v) 60(v),122(g),93(r),76(v) 121(g),123(g),112(g),125(v) 124(v),92(r),94(r),95(r) 108(r),87(r),136(r) 5. BD ( 1) C 2 - C 3 1.98135 -0.98064 118(g),119(g),60(v),116(g) 120(v),117(g),74(v),61(v) 135(r),125(v),115(g),101(r) 53(g),100(r),90(r),91(r) 133(r),103(r) 6. BD ( 2) C 2 - C 3 1.66777 -0.34443 111(v),135(r),133(r),124(v) 125(v),62(v),102(r),101(r) 130(r),131(r),137(r),127(r) 7. BD ( 1) C 2 - H 6 1.98420 -0.74185 118(v),114(g),123(v),135(r) 56(v),115(g),102(r),117(g) 134(r),131(r),103(r),127(r) 8. BD ( 1) C 2 - C 12 1.98076 -0.84793 119(v),135(r),114(g),57(v) 56(v),124(g),101(r),70(v) 125(g),123(g),116(g),121(v) 122(v),100(r),102(r),103(r) 109(r),91(r),137(r) 9. BD ( 1) C 3 - C 4 1.97941 -0.93801 114(g),110(g),112(v),116(v) 52(v),48(v),119(g),120(g) 49(v),53(v),90(r),86(r) 10. BD ( 1) C 3 - H 7 1.97982 -0.72575 117(v),110(v),114(g),118(g) 60(v),52(v),111(v),133(r) 90(r),91(r) 11. BD ( 1) C 4 - H 8 1.97982 -0.72576 113(v),114(v),110(g),118(g) 56(v),48(v),115(v),130(r) 86(r),87(r) 12. BD ( 1) C 9 - H 10 1.98801 -0.71437 110(v),117(v),113(g),74(v) 124(v),123(g),122(g),136(r) 92(r),128(r),93(r) 13. BD ( 1) C 9 - H 11 1.97477 -0.70297 111(v),117(v),125(v),113(g) 74(v),123(g),121(g),75(v) 93(r),92(r),130(r) 14. BD ( 1) C 9 - C 12 1.98482 -0.79725 112(v),116(v),122(g),124(g) 125(g),121(g),113(g),117(g) 53(v),49(v),92(r),100(r) 15. BD ( 1) C 12 - H 13 1.97477 -0.70300 115(v),113(v),121(v),117(g) 68(v),123(g),125(g),69(v) 101(r),100(r),133(r) 16. BD ( 1) C 12 - H 14 1.98801 -0.71435 114(v),113(v),117(g),68(v) 122(v),123(g),124(g),137(r) 100(r),131(r),101(r) 29. CR ( 1) C 1 1.99856 -11.05206 61(v),70(v),64(v),110(g) 60(v),111(g),63(v),135(r) 93(r),94(r) 30. CR ( 1) C 2 1.99856 -11.05206 57(v),76(v),65(v),114(g) 56(v),115(g),59(v),135(r) 101(r),102(r) 31. CR ( 1) C 3 1.99847 -11.00983 53(v),61(v),66(v),114(g) 62(v),90(r) 32. CR ( 1) C 4 1.99847 -11.00984 49(v),57(v),67(v),110(g) 58(v),86(r) 33. CR ( 1) C 9 1.99883 -11.03568 73(v),72(v),49(v),48(v) 51(v),76(v) 34. CR ( 1) C 12 1.99883 -11.03568 78(v),79(v),53(v),52(v) 55(v),70(v) 48. RY*( 1) C 1 0.00411 1.44856 49. RY*( 2) C 1 0.00262 1.05988 50. RY*( 3) C 1 0.00211 1.32433 51. RY*( 4) C 1 0.00053 1.97028 52. RY*( 1) C 2 0.00411 1.44860 53. RY*( 2) C 2 0.00262 1.05986 54. RY*( 3) C 2 0.00211 1.32393 55. RY*( 4) C 2 0.00053 1.97009 56. RY*( 1) C 3 0.00550 1.43226 57. RY*( 2) C 3 0.00308 1.02921 58. RY*( 3) C 3 0.00140 1.33629 59. RY*( 4) C 3 0.00022 1.65401 60. RY*( 1) C 4 0.00550 1.43228 61. RY*( 2) C 4 0.00308 1.02921 62. RY*( 3) C 4 0.00141 1.33625 63. RY*( 4) C 4 0.00022 1.65404 64. RY*( 1) H 5 0.00129 0.88970 65. RY*( 1) H 6 0.00129 0.88960 66. RY*( 1) H 7 0.00067 0.87880 67. RY*( 1) H 8 0.00067 0.87882 68. RY*( 1) C 9 0.00339 1.20480 69. RY*( 2) C 9 0.00182 1.16685 70. RY*( 3) C 9 0.00110 1.03107 71. RY*( 4) C 9 0.00025 2.23364 72. RY*( 1) H 10 0.00120 0.97516 73. RY*( 1) H 11 0.00127 0.95503 74. RY*( 1) C 12 0.00339 1.20452 75. RY*( 2) C 12 0.00183 1.16703 76. RY*( 3) C 12 0.00110 1.03113 77. RY*( 4) C 12 0.00025 2.23357 78. RY*( 1) H 13 0.00127 0.95497 79. RY*( 1) H 14 0.00120 0.97530 110. BD*( 1) C 1 - C 4 0.01647 0.82977 111. BD*( 2) C 1 - C 4 0.23460 0.15782 115(v),130(r),135(r),133(r) 62(g),122(v),50(g),113(g) 136(r),126(r),128(r) 112. BD*( 1) C 1 - H 5 0.00996 0.73337 113. BD*( 1) C 1 - C 9 0.01553 0.59364 114. BD*( 1) C 2 - C 3 0.01647 0.82986 115. BD*( 2) C 2 - C 3 0.23450 0.15784 111(v),133(r),135(r),130(r) 58(g),124(v),54(g),117(g) 137(r),127(r),131(r) 116. BD*( 1) C 2 - H 6 0.00995 0.73337 117. BD*( 1) C 2 - C 12 0.01553 0.59366 118. BD*( 1) C 3 - C 4 0.01856 0.81058 119. BD*( 1) C 3 - H 7 0.01104 0.74717 120. BD*( 1) C 4 - H 8 0.01104 0.74718 121. BD*( 1) C 9 - H 10 0.00908 0.68691 122. BD*( 1) C 9 - H 11 0.01027 0.68552 123. BD*( 1) C 9 - C 12 0.01317 0.54163 124. BD*( 1) C 12 - H 13 0.01027 0.68556 125. BD*( 1) C 12 - H 14 0.00909 0.68685 ------------------------------- Total Lewis 43.06910 ( 98.3858%) Valence non-Lewis 0.64551 ( 1.4746%) Rydberg non-Lewis 0.06114 ( 0.1397%) ------------------------------- Total unit 1 43.77575 (100.0000%) Charge unit 1 0.22425 Molecular unit 2 (C4H2O3) 17. BD ( 1) O 15 - C 16 1.98975 -1.16966 132(v),89(v),136(v),85(g) 18. BD ( 1) O 15 - C 17 1.98975 -1.16966 129(v),85(v),137(v),89(g) 19. BD ( 1) C 16 - C 18 1.98330 -0.93569 137(v),134(g),100(v),129(g) 96(v),111(r),126(g),50(r) 136(g),131(v),135(g),102(v) 80(v),62(r),69(r),51(r) 49(r),68(r),115(r),60(r) 20. BD ( 1) C 16 - O 19 1.99774 -1.50846 84(g),128(g),127(v) 21. BD ( 2) C 16 - O 19 1.98823 -0.54324 135(v),130(g),113(r),62(r) 111(r) 22. BD ( 1) C 17 - C 20 1.98330 -0.93568 136(v),134(g),92(v),132(g) 104(v),115(r),127(g),54(r) 137(g),128(v),94(v),135(g) 80(v),58(r),75(r),55(r) 53(r),74(r),111(r),56(r) 23. BD ( 1) C 17 - O 21 1.99774 -1.50844 88(g),131(g),126(v) 24. BD ( 2) C 17 - O 21 1.98822 -0.54322 135(v),133(g),117(r),58(r) 115(r) 25. BD ( 1) C 18 - C 20 1.98013 -1.00548 129(v),132(v),136(g),137(g) 89(v),85(v),128(g),131(g) 111(r),115(r),126(v),127(v) 52(r),48(r),49(r),53(r) 68(r),74(r) 26. BD ( 2) C 18 - C 20 1.75260 -0.37757 133(v),130(v),111(r),115(r) 124(r),122(r),50(r),54(r) 113(r),117(r) 27. BD ( 1) C 18 - H 22 1.97582 -0.76839 134(g),111(r),131(v),126(v) 100(v),84(v),128(g),50(r) 69(r),51(r),49(r),122(r) 113(r),62(r),110(r),121(r) 28. BD ( 1) C 20 - H 23 1.97583 -0.76840 134(g),115(r),128(v),127(v) 92(v),88(v),131(g),54(r) 75(r),55(r),53(r),124(r) 117(r),58(r),125(r),114(r) 35. CR ( 1) O 15 1.99960 -20.23174 85(v),89(v),82(g) 36. CR ( 1) C 16 1.99891 -11.22038 126(g),92(v),128(g),84(g) 127(v),62(r) 37. CR ( 1) C 17 1.99891 -11.22038 127(g),100(v),131(g),88(g) 126(v),58(r) 38. CR ( 1) C 18 1.99840 -11.04818 102(v),101(v),108(v),134(g) 85(v),135(g),84(v),86(v) 137(v),129(v),111(r),50(r) 51(r) 39. CR ( 1) O 19 1.99956 -20.10714 84(v),99(g),128(v) 40. CR ( 1) C 20 1.99840 -11.04817 94(v),93(v),109(v),134(g) 89(v),135(g),88(v),90(v) 136(v),132(v),115(r),54(r) 55(r) 41. CR ( 1) O 21 1.99956 -20.10713 88(v),107(g),131(v) 42. LP ( 1) O 15 1.96722 -0.79229 85(v),89(v),128(v),131(v) 132(v),129(v) 43. LP ( 2) O 15 1.80353 -0.48702 130(v),133(v),111(r),115(r) 62(r),58(r) 44. LP ( 1) O 19 1.97588 -0.94241 84(v),128(v),126(v) 45. LP ( 2) O 19 1.85593 -0.43442 126(v),128(v),85(v) 46. LP ( 1) O 21 1.97589 -0.94240 88(v),131(v),127(v) 47. LP ( 2) O 21 1.85593 -0.43441 127(v),131(v),89(v) 80. RY*( 1) O 15 0.00151 2.84326 81. RY*( 2) O 15 0.00057 2.14903 82. RY*( 3) O 15 0.00045 2.47897 83. RY*( 4) O 15 0.00021 2.36011 84. RY*( 1) C 16 0.02183 1.01010 85. RY*( 2) C 16 0.01027 1.08539 86. RY*( 3) C 16 0.00165 1.70001 87. RY*( 4) C 16 0.00103 1.08292 88. RY*( 1) C 17 0.02183 1.01009 89. RY*( 2) C 17 0.01027 1.08538 90. RY*( 3) C 17 0.00165 1.69987 91. RY*( 4) C 17 0.00103 1.08295 92. RY*( 1) C 18 0.00415 1.42993 93. RY*( 2) C 18 0.00250 1.44301 94. RY*( 3) C 18 0.00172 1.16300 95. RY*( 4) C 18 0.00042 1.79021 96. RY*( 1) O 19 0.00100 2.03481 97. RY*( 2) O 19 0.00035 2.19184 98. RY*( 3) O 19 0.00030 3.05540 99. RY*( 4) O 19 0.00013 2.24427 100. RY*( 1) C 20 0.00415 1.43015 101. RY*( 2) C 20 0.00250 1.44295 102. RY*( 3) C 20 0.00172 1.16265 103. RY*( 4) C 20 0.00042 1.79025 104. RY*( 1) O 21 0.00100 2.03482 105. RY*( 2) O 21 0.00035 2.19097 106. RY*( 3) O 21 0.00030 3.05624 107. RY*( 4) O 21 0.00013 2.24435 108. RY*( 1) H 22 0.00096 0.88623 109. RY*( 1) H 23 0.00095 0.88621 126. BD*( 1) O 15 - C 16 0.10792 0.49386 127(g),134(v),136(v),85(g) 131(v),83(g),132(v),111(r) 127. BD*( 1) O 15 - C 17 0.10792 0.49387 126(g),134(v),137(v),89(g) 128(v),83(g),129(v),115(r) 128. BD*( 1) C 16 - C 18 0.05871 0.62986 129. BD*( 1) C 16 - O 19 0.01304 0.83804 130. BD*( 2) C 16 - O 19 0.17927 0.15778 133(r),111(r),135(v),115(r) 97(g) 131. BD*( 1) C 17 - C 20 0.05871 0.62990 132. BD*( 1) C 17 - O 21 0.01304 0.83807 133. BD*( 2) C 17 - O 21 0.17930 0.15778 130(r),115(r),135(v),111(r) 105(g) 134. BD*( 1) C 18 - C 20 0.01535 0.81008 135. BD*( 2) C 18 - C 20 0.33712 0.12125 133(v),130(v),111(r),115(r) 136(g),137(g),102(g),94(g) 101(g),93(g),113(r),117(r) 122(r),124(r),50(r),54(r) 112(r),116(r) 136. BD*( 1) C 18 - H 22 0.01419 0.73205 137. BD*( 1) C 20 - H 23 0.01418 0.73209 ------------------------------- Total Lewis 49.03015 ( 97.6225%) Valence non-Lewis 1.09875 ( 2.1877%) Rydberg non-Lewis 0.09535 ( 0.1899%) ------------------------------- Total unit 2 50.22425 (100.0000%) Charge unit 2 -0.22425 1|1|UNPC-UNK|SP|RHF|3-21G|C10H10O3|PCUSER|25-Mar-2011|0||# rhf/3-21g g eom=connectivity pop=(nbo,full) gfprint||Title Card Required||0,1|C,0, -1.25337254,1.36012313,0.31594117|C,0,-1.25381909,-1.3603726,0.3156423 4|C,0,-0.81656554,-0.69847305,1.43341818|C,0,-0.81624898,0.6978144,1.4 3356412|H,0,-1.09268246,2.41924699,0.23862107|H,0,-1.09379914,-2.41959 405,0.23831637|H,0,-0.27206876,-1.22653701,2.19121899|H,0,-0.27134031, 1.22547305,2.19134303|C,0,-2.37793315,0.78031701,-0.52221294|H,0,-2.34 221287,1.16983213,-1.53066063|H,0,-3.30769853,1.12886998,-0.08490564|C ,0,-2.37781962,-0.77998735,-0.52285687|H,0,-3.30794509,-1.12904756,-0. 08675916|H,0,-2.3411336,-1.16862231,-1.53162626|O,0,2.00152721,0.00015 482,0.35256606|C,0,1.45521592,1.1470475,-0.22171589|C,0,1.45555114,-1. 14687427,-0.22175777|C,0,0.34511671,0.6850068,-1.08595139|O,0,1.868480 63,2.24004994,0.0123456|C,0,0.34555318,-0.68509703,-1.08625936|O,0,1.8 6898407,-2.23978413,0.01243483|H,0,-0.05876114,1.32497938,-1.83542603| H,0,-0.05836135,-1.32499295,-1.83576315||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-605.6103557|RMSD=2.386e-005|Thermal=0.|Dipole=-2.4885307,-0. 0000949,-0.8904607|PG=C01 [X(C10H10O3)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 14:37:14 2011.