Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379099/Gau-32063.inp" -scrdir="/scratch/webmo-13362/379099/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------------------------------------- C5H12O2SCl(+1) (S)-2-pentanol with SOCl leaving group ----------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 O 2 B12 1 A11 3 D10 0 H 13 B13 2 A12 1 D11 0 S 13 B14 2 A13 1 D12 0 O 15 B15 13 A14 2 D13 0 Cl 15 B16 13 A15 2 D14 0 H 2 B17 1 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51332 B2 1.52794 B3 1.53817 B4 1.53342 B5 1.09355 B6 1.09528 B7 1.09527 B8 1.10651 B9 1.09828 B10 1.09803 B11 1.09723 B12 1.53383 B13 0.98446 B14 2.0288 B15 1.45042 B16 2.04399 B17 1.09603 B18 1.09347 B19 1.09365 B20 1.09514 A1 115.747 A2 115.52599 A3 112.15869 A4 110.77636 A5 110.72138 A6 111.34755 A7 111.16768 A8 109.64394 A9 105.17583 A10 109.35618 A11 106.60122 A12 107.55908 A13 117.17572 A14 102.95945 A15 93.98477 A16 111.75016 A17 112.06796 A18 111.23026 A19 108.2898 D1 177.96227 D2 173.91859 D3 179.56659 D4 -60.7951 D5 59.40968 D6 -65.75944 D7 51.62847 D8 -61.86215 D9 52.03881 D10 117.9316 D11 -153.49568 D12 86.78174 D13 4.97293 D14 -107.55874 D15 -128.04662 D16 -179.50777 D17 -56.73471 D18 62.32262 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513316 3 6 0 1.376249 0.000000 2.177051 4 6 0 1.370697 0.049355 3.714417 5 6 0 2.778286 -0.104085 4.303095 6 1 0 2.749103 -0.058141 5.395287 7 1 0 3.214375 -1.067710 4.018672 8 1 0 3.446873 0.688108 3.949492 9 1 0 0.960195 1.008944 4.081896 10 1 0 0.714832 -0.739388 4.106775 11 1 0 1.852255 -0.934494 1.851766 12 1 0 1.980431 0.816191 1.761459 13 8 0 -0.688526 1.298667 1.951546 14 1 0 -0.339372 1.534308 2.841331 15 16 0 -2.710104 1.264688 2.119183 16 8 0 -3.033743 -0.127168 1.870785 17 17 0 -3.010688 2.394138 0.442310 18 1 0 -0.627398 -0.801687 1.919461 19 1 0 -1.013324 0.008706 -0.410824 20 1 0 0.559173 0.852384 -0.396030 21 1 0 0.482984 -0.920832 -0.343679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513316 0.000000 3 C 2.575581 1.527942 0.000000 4 C 3.959563 2.593471 1.538167 0.000000 5 C 5.123117 3.938600 2.548843 1.533425 0.000000 6 H 6.055582 4.757168 3.499307 2.176438 1.093547 7 H 5.255657 4.212958 2.812521 2.177051 1.095282 8 H 5.287051 4.276608 2.811142 2.184896 1.095268 9 H 4.312982 2.921908 2.195336 1.106510 2.143179 10 H 4.233590 2.789930 2.169793 1.098280 2.167947 11 H 2.780857 2.102064 1.098030 2.160861 2.748840 12 H 2.773267 2.156351 1.097233 2.184916 2.818403 13 O 2.443181 1.533834 2.449629 2.984777 4.417723 14 H 3.246912 2.057401 2.395563 2.427282 3.813249 15 S 3.665384 3.051422 4.277975 4.546949 6.063451 16 O 3.566455 3.057376 4.422443 4.777994 6.300503 17 Cl 3.871921 3.992892 5.290221 5.949893 7.393172 18 H 2.172709 1.096031 2.173398 2.817538 4.215096 19 H 1.093470 2.174676 3.522390 4.764747 6.050624 20 H 1.093651 2.164448 2.831063 4.266052 5.284039 21 H 1.095135 2.128295 2.828416 4.265846 5.246713 6 7 8 9 10 6 H 0.000000 7 H 1.769400 0.000000 8 H 1.770337 1.772494 0.000000 9 H 2.462490 3.065585 2.510783 0.000000 10 H 2.502523 2.522553 3.086508 1.765641 0.000000 11 H 3.758839 2.562928 3.094526 3.089692 2.533153 12 H 3.815759 3.188528 2.637109 2.542137 3.085786 13 O 5.051492 5.010527 4.633151 2.709356 3.281477 14 H 4.312454 4.559138 4.034814 1.871866 2.807558 15 S 6.502744 6.644365 6.449096 4.169981 4.438133 16 O 6.772605 6.673605 6.854493 4.704392 4.407525 17 Cl 7.982533 7.970330 7.543935 5.561767 6.093175 18 H 4.902548 4.385963 4.789592 3.236504 2.567061 19 H 6.918905 6.217117 6.274336 5.007972 4.894371 20 H 6.258131 5.497859 5.220091 4.498572 4.778412 21 H 6.230190 5.148997 5.459363 4.851544 4.460182 11 12 13 14 15 11 H 0.000000 12 H 1.757692 0.000000 13 O 3.384158 2.718869 0.000000 14 H 3.446367 2.657687 0.984456 0.000000 15 S 5.071787 4.725488 2.028801 2.492903 0.000000 16 O 4.952283 5.103314 2.745828 3.310906 1.450416 17 Cl 6.059254 5.398272 2.978303 3.691956 2.043994 18 H 2.484129 3.072990 2.101488 2.527780 2.940656 19 H 3.771005 3.785950 2.711141 3.654885 3.295070 20 H 3.149219 2.583804 2.695744 3.428252 4.145415 21 H 2.587483 3.113070 3.400981 4.104665 4.586720 16 17 18 19 20 16 O 0.000000 17 Cl 2.897940 0.000000 18 H 2.499568 4.251511 0.000000 19 H 3.050621 3.226079 2.497179 0.000000 20 H 4.359704 3.977905 3.083083 1.784590 0.000000 21 H 4.230972 4.879811 2.523678 1.762807 1.775625 21 21 H 0.000000 Stoichiometry C5H12ClO2S(1+) Framework group C1[X(C5H12ClO2S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191423 2.149176 0.440526 2 6 0 -0.814604 0.770129 0.441339 3 6 0 -2.268564 0.698530 -0.022860 4 6 0 -2.881714 -0.711467 -0.066618 5 6 0 -4.378817 -0.681127 -0.397002 6 1 0 -4.789422 -1.694129 -0.429812 7 1 0 -4.932010 -0.118579 0.362709 8 1 0 -4.563245 -0.210327 -1.368571 9 1 0 -2.385914 -1.339224 -0.831123 10 1 0 -2.723098 -1.213136 0.897430 11 1 0 -2.830218 1.309717 0.695934 12 1 0 -2.364837 1.197518 -0.995312 13 8 0 -0.005202 -0.077115 -0.548456 14 1 0 -0.598706 -0.785533 -0.887646 15 16 0 1.649560 -1.008427 0.166006 16 8 0 1.601639 -0.713352 1.585281 17 17 0 2.945140 0.245682 -0.796591 18 1 0 -0.690066 0.268732 1.407970 19 1 0 0.849724 2.129709 0.774160 20 1 0 -0.246015 2.607850 -0.550793 21 1 0 -0.747290 2.777924 1.144094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1337173 0.5010036 0.4693408 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 348 primitive gaussians, 167 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 668.1768969285 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 3.31D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1206.25694117 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0050 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.75619 -89.28622 -19.43415 -19.41506 -10.43810 Alpha occ. eigenvalues -- -10.35104 -10.34071 -10.33872 -10.30045 -9.67496 Alpha occ. eigenvalues -- -8.32932 -7.43888 -7.42904 -7.42808 -6.29319 Alpha occ. eigenvalues -- -6.29239 -6.28652 -1.31765 -1.26659 -1.06810 Alpha occ. eigenvalues -- -0.97457 -0.91740 -0.88010 -0.83606 -0.78899 Alpha occ. eigenvalues -- -0.74024 -0.73208 -0.71385 -0.68853 -0.65987 Alpha occ. eigenvalues -- -0.62632 -0.61886 -0.59621 -0.56886 -0.55900 Alpha occ. eigenvalues -- -0.54958 -0.54318 -0.53162 -0.52893 -0.52357 Alpha occ. eigenvalues -- -0.51706 -0.50417 -0.48679 -0.47737 -0.47566 Alpha virt. eigenvalues -- -0.31387 -0.26398 -0.17496 -0.12551 -0.07294 Alpha virt. eigenvalues -- -0.04556 -0.02919 -0.02327 0.00168 0.01809 Alpha virt. eigenvalues -- 0.02533 0.03593 0.03971 0.05525 0.06380 Alpha virt. eigenvalues -- 0.07033 0.07214 0.09362 0.09608 0.11427 Alpha virt. eigenvalues -- 0.12130 0.12512 0.19622 0.21629 0.24629 Alpha virt. eigenvalues -- 0.26988 0.28882 0.31911 0.34846 0.35395 Alpha virt. eigenvalues -- 0.38540 0.40076 0.40542 0.41363 0.41717 Alpha virt. eigenvalues -- 0.44199 0.45342 0.46109 0.49030 0.49856 Alpha virt. eigenvalues -- 0.52130 0.53270 0.56610 0.58716 0.61201 Alpha virt. eigenvalues -- 0.62082 0.65166 0.65726 0.66108 0.68635 Alpha virt. eigenvalues -- 0.69153 0.71810 0.73300 0.74076 0.74869 Alpha virt. eigenvalues -- 0.75910 0.76895 0.77604 0.78937 0.79361 Alpha virt. eigenvalues -- 0.79582 0.81015 0.82617 0.85368 0.85981 Alpha virt. eigenvalues -- 0.87219 0.89486 0.90320 0.95094 1.00051 Alpha virt. eigenvalues -- 1.04779 1.08241 1.11127 1.21200 1.23051 Alpha virt. eigenvalues -- 1.27226 1.28567 1.36590 1.38754 1.42587 Alpha virt. eigenvalues -- 1.51619 1.54712 1.56725 1.59732 1.62247 Alpha virt. eigenvalues -- 1.67426 1.67867 1.69881 1.75184 1.75447 Alpha virt. eigenvalues -- 1.78873 1.81533 1.82314 1.84010 1.85974 Alpha virt. eigenvalues -- 1.87182 1.89752 2.00576 2.02802 2.05698 Alpha virt. eigenvalues -- 2.08623 2.16364 2.17952 2.20730 2.24197 Alpha virt. eigenvalues -- 2.27263 2.33189 2.35447 2.42730 2.55484 Alpha virt. eigenvalues -- 2.56395 2.59764 2.68198 3.49470 3.62107 Alpha virt. eigenvalues -- 3.68316 3.98931 4.03295 4.08558 4.17506 Alpha virt. eigenvalues -- 4.27671 4.39868 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.75619 -89.28622 -19.43415 -19.41506 -10.43810 1 1 C 1S 0.00000 0.00000 0.00003 -0.00002 0.00108 2 2S 0.00000 0.00002 0.00018 -0.00008 -0.00037 3 2PX 0.00001 0.00001 0.00003 -0.00002 -0.00002 4 2PY -0.00001 -0.00002 -0.00008 0.00000 0.00004 5 2PZ -0.00001 -0.00001 -0.00005 0.00000 0.00000 6 3S 0.00002 -0.00007 -0.00029 0.00054 0.00584 7 3PX 0.00002 0.00009 -0.00028 0.00009 -0.00095 8 3PY 0.00005 0.00011 0.00020 -0.00026 -0.00252 9 3PZ 0.00006 0.00008 0.00022 -0.00002 -0.00058 10 4XX 0.00000 0.00000 0.00005 -0.00004 -0.00018 11 4YY 0.00000 0.00000 0.00000 0.00001 -0.00034 12 4ZZ 0.00000 0.00002 0.00003 -0.00004 -0.00008 13 4XY 0.00000 -0.00001 0.00001 -0.00001 -0.00007 14 4XZ 0.00000 0.00000 0.00002 0.00002 0.00004 15 4YZ 0.00000 0.00000 -0.00004 -0.00001 0.00006 16 2 C 1S 0.00000 0.00000 0.00002 -0.00001 0.99326 17 2S -0.00001 0.00004 -0.00002 -0.00003 0.04979 18 2PX 0.00001 0.00001 0.00010 0.00004 0.00051 19 2PY 0.00000 0.00000 -0.00010 0.00002 -0.00050 20 2PZ 0.00000 0.00001 -0.00017 0.00000 -0.00062 21 3S 0.00007 0.00003 -0.00171 0.00014 -0.02210 22 3PX -0.00001 -0.00019 -0.00033 -0.00047 0.00024 23 3PY 0.00004 0.00024 0.00043 -0.00026 -0.00053 24 3PZ -0.00005 -0.00001 0.00048 0.00019 0.00207 25 4XX 0.00000 -0.00002 0.00020 0.00001 -0.00866 26 4YY 0.00000 -0.00001 0.00022 -0.00003 -0.00857 27 4ZZ 0.00000 -0.00001 0.00029 -0.00001 -0.00852 28 4XY 0.00000 0.00003 -0.00012 -0.00001 0.00000 29 4XZ 0.00000 0.00001 -0.00018 0.00004 0.00003 30 4YZ 0.00000 -0.00001 0.00020 -0.00001 -0.00012 31 3 C 1S 0.00000 0.00000 0.00000 0.00001 0.00113 32 2S 0.00001 0.00000 0.00007 0.00004 -0.00039 33 2PX 0.00000 -0.00001 0.00004 -0.00002 -0.00011 34 2PY 0.00000 0.00001 0.00000 0.00000 0.00004 35 2PZ 0.00000 0.00001 0.00002 0.00000 -0.00001 36 3S -0.00005 -0.00009 0.00017 -0.00038 0.00610 37 3PX -0.00002 -0.00001 0.00009 -0.00011 0.00319 38 3PY 0.00000 -0.00008 0.00008 0.00003 0.00005 39 3PZ 0.00001 -0.00008 -0.00012 -0.00016 0.00026 40 4XX 0.00000 -0.00001 -0.00002 -0.00001 -0.00026 41 4YY 0.00000 -0.00001 -0.00001 0.00000 -0.00017 42 4ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00016 43 4XY 0.00000 -0.00001 0.00003 0.00001 0.00004 44 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00010 45 4YZ 0.00000 -0.00001 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00000 0.00000 0.00001 0.00000 -0.00004 47 2S 0.00000 0.00000 0.00001 0.00001 -0.00004 48 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00013 49 2PY 0.00000 -0.00001 -0.00002 0.00000 -0.00003 50 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00007 51 3S 0.00001 -0.00006 -0.00033 -0.00006 -0.00061 52 3PX 0.00001 0.00005 0.00026 0.00000 0.00065 53 3PY 0.00001 0.00003 0.00019 0.00006 -0.00034 54 3PZ 0.00000 0.00007 0.00025 0.00004 0.00053 55 4XX 0.00000 0.00000 0.00003 0.00000 -0.00007 56 4YY 0.00000 0.00000 0.00001 0.00001 -0.00003 57 4ZZ 0.00000 0.00000 0.00002 0.00001 -0.00004 58 4XY 0.00000 0.00000 0.00001 0.00000 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 62 2S 0.00000 0.00000 -0.00002 0.00000 -0.00022 63 2PX 0.00000 0.00001 0.00002 0.00000 -0.00001 64 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00005 65 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 66 3S 0.00000 0.00006 0.00029 0.00002 0.00133 67 3PX 0.00000 0.00002 0.00011 0.00000 0.00069 68 3PY 0.00000 -0.00001 -0.00001 -0.00002 0.00048 69 3PZ 0.00000 0.00000 0.00004 -0.00003 0.00001 70 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00009 72 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00006 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 77 2S 0.00000 -0.00001 -0.00001 -0.00001 0.00021 78 7 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00009 79 2S 0.00000 0.00000 -0.00002 0.00001 -0.00005 80 8 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00010 81 2S 0.00000 0.00000 0.00000 -0.00002 -0.00013 82 9 H 1S 0.00000 0.00000 -0.00002 0.00001 0.00001 83 2S 0.00000 0.00009 0.00049 0.00004 -0.00007 84 10 H 1S 0.00000 0.00000 -0.00002 -0.00002 -0.00005 85 2S 0.00000 -0.00002 -0.00001 0.00007 -0.00043 86 11 H 1S 0.00000 0.00001 0.00002 0.00002 -0.00009 87 2S 0.00000 0.00004 -0.00007 0.00004 0.00013 88 12 H 1S 0.00000 -0.00001 -0.00001 -0.00001 -0.00027 89 2S 0.00001 0.00000 -0.00007 0.00000 -0.00008 90 13 O 1S 0.00000 -0.00001 0.99268 0.00000 -0.00017 91 2S 0.00003 -0.00007 0.02562 -0.00016 -0.00053 92 2PX 0.00000 0.00004 -0.00059 -0.00002 0.00005 93 2PY 0.00000 -0.00001 -0.00049 -0.00001 -0.00004 94 2PZ 0.00000 0.00000 0.00021 -0.00003 -0.00003 95 3S -0.00011 0.00021 0.01307 0.00081 0.00462 96 3PX -0.00004 -0.00003 0.00026 0.00021 -0.00094 97 3PY -0.00001 -0.00006 0.00009 0.00004 0.00078 98 3PZ 0.00000 0.00012 0.00040 0.00026 0.00062 99 4XX 0.00000 0.00002 -0.00831 -0.00008 -0.00049 100 4YY 0.00002 -0.00002 -0.00837 -0.00010 -0.00043 101 4ZZ 0.00002 -0.00002 -0.00838 -0.00010 -0.00058 102 4XY 0.00000 -0.00005 -0.00004 -0.00002 0.00019 103 4XZ 0.00000 0.00004 0.00008 0.00003 0.00025 104 4YZ 0.00000 -0.00001 -0.00004 0.00000 -0.00026 105 14 H 1S 0.00001 0.00000 0.00042 0.00000 -0.00016 106 2S -0.00001 -0.00023 -0.00143 0.00002 -0.00008 107 15 S 1S 0.00000 0.99612 0.00000 0.00002 0.00000 108 2S -0.00001 0.01483 0.00007 -0.00004 -0.00007 109 2PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 110 2PY -0.00001 0.00010 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00003 0.00001 0.00002 0.00001 112 3S -0.00003 -0.02422 0.00021 0.00082 -0.00014 113 3PX 0.00006 0.00006 0.00024 0.00002 0.00014 114 3PY 0.00004 -0.00013 -0.00003 0.00009 -0.00011 115 3PZ -0.00002 0.00008 -0.00007 0.00012 -0.00005 116 4S 0.00003 0.00328 -0.00161 -0.00275 0.00105 117 4PX -0.00006 0.00003 0.00023 0.00003 -0.00017 118 4PY 0.00005 0.00032 -0.00083 -0.00087 0.00054 119 4PZ 0.00005 -0.00010 0.00010 -0.00126 0.00012 120 5XX 0.00003 0.00846 0.00000 -0.00012 -0.00017 121 5YY 0.00003 0.00848 0.00006 -0.00010 -0.00014 122 5ZZ 0.00002 0.00855 0.00003 -0.00007 -0.00014 123 5XY 0.00004 0.00002 0.00010 0.00001 0.00000 124 5XZ -0.00002 -0.00001 -0.00004 0.00001 -0.00003 125 5YZ -0.00002 0.00003 0.00002 0.00001 0.00000 126 16 O 1S 0.00001 0.00005 -0.00007 0.99280 0.00001 127 2S 0.00004 0.00013 -0.00014 0.02586 0.00006 128 2PX 0.00000 0.00001 -0.00002 0.00004 0.00002 129 2PY 0.00000 0.00003 -0.00003 -0.00022 -0.00002 130 2PZ 0.00000 0.00011 0.00000 -0.00104 0.00004 131 3S -0.00016 -0.00032 0.00081 0.01154 -0.00046 132 3PX -0.00001 -0.00003 0.00001 -0.00007 0.00000 133 3PY -0.00002 -0.00006 0.00015 0.00007 0.00000 134 3PZ 0.00005 -0.00009 -0.00023 -0.00044 -0.00008 135 4XX 0.00002 0.00015 -0.00009 -0.00796 0.00000 136 4YY 0.00003 0.00014 -0.00008 -0.00798 0.00001 137 4ZZ 0.00001 -0.00012 -0.00006 -0.00792 0.00009 138 4XY -0.00001 0.00000 0.00002 -0.00001 -0.00002 139 4XZ 0.00001 0.00001 -0.00001 0.00001 0.00003 140 4YZ 0.00001 -0.00006 -0.00002 -0.00001 0.00000 141 17 Cl 1S 0.99600 0.00000 0.00000 0.00000 0.00000 142 2S 0.01517 0.00002 0.00001 -0.00002 0.00003 143 2PX -0.00003 0.00001 0.00003 0.00001 0.00001 144 2PY -0.00003 0.00002 0.00000 0.00001 -0.00001 145 2PZ 0.00002 -0.00001 0.00000 0.00000 0.00000 146 3S -0.02103 0.00002 -0.00007 -0.00010 0.00008 147 3PX 0.00004 -0.00009 -0.00015 -0.00005 -0.00005 148 3PY 0.00002 -0.00011 -0.00002 -0.00004 0.00003 149 3PZ -0.00003 0.00007 0.00000 0.00002 0.00002 150 4S 0.00160 -0.00052 0.00037 0.00056 -0.00053 151 4PX -0.00003 0.00014 0.00000 -0.00019 0.00030 152 4PY -0.00002 0.00012 -0.00011 -0.00005 0.00005 153 4PZ 0.00002 -0.00009 0.00020 0.00033 -0.00020 154 5XX 0.00755 0.00008 0.00005 0.00003 0.00003 155 5YY 0.00756 0.00009 0.00005 -0.00002 0.00007 156 5ZZ 0.00755 0.00006 0.00008 0.00002 0.00004 157 5XY -0.00001 0.00005 0.00002 0.00001 -0.00002 158 5XZ 0.00001 -0.00004 -0.00003 -0.00005 0.00003 159 5YZ 0.00001 -0.00004 -0.00001 -0.00004 0.00001 160 18 H 1S 0.00000 0.00004 0.00010 0.00010 0.00009 161 2S 0.00001 -0.00004 0.00016 -0.00044 0.00270 162 19 H 1S 0.00002 0.00003 0.00002 -0.00001 -0.00019 163 2S -0.00009 -0.00017 0.00033 -0.00008 -0.00015 164 20 H 1S 0.00001 0.00000 0.00008 -0.00001 -0.00027 165 2S 0.00001 0.00004 0.00005 -0.00002 -0.00011 166 21 H 1S -0.00001 -0.00001 0.00000 -0.00001 -0.00014 167 2S -0.00003 -0.00004 -0.00027 0.00003 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -10.35104 -10.34071 -10.33872 -10.30045 -9.67496 1 1 C 1S -0.00032 -0.00058 0.99290 0.00001 0.00001 2 2S -0.00021 -0.00019 0.05025 -0.00002 0.00001 3 2PX 0.00010 0.00004 -0.00015 0.00002 -0.00003 4 2PY 0.00003 -0.00001 -0.00029 0.00001 0.00000 5 2PZ 0.00003 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-0.00579 0.20911 165 2S 0.00372 -0.00580 -0.01409 0.09225 0.10700 166 21 H 1S -0.00019 -0.00036 -0.00512 -0.00036 -0.00473 167 2S 0.00014 -0.00468 -0.01105 -0.00480 -0.01041 166 167 166 21 H 1S 0.20793 167 2S 0.08960 0.09903 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67672 3 2PX 0.72567 4 2PY 0.68232 5 2PZ 0.74152 6 3S 0.65272 7 3PX 0.34710 8 3PY 0.24689 9 3PZ 0.37272 10 4XX 0.00588 11 4YY -0.00273 12 4ZZ 0.00619 13 4XY 0.00545 14 4XZ 0.00496 15 4YZ 0.00738 16 2 C 1S 1.99251 17 2S 0.71384 18 2PX 0.66658 19 2PY 0.66540 20 2PZ 0.63875 21 3S 0.55331 22 3PX 0.22025 23 3PY 0.22587 24 3PZ 0.22291 25 4XX -0.00347 26 4YY -0.00249 27 4ZZ 0.00288 28 4XY 0.01259 29 4XZ 0.01058 30 4YZ 0.01486 31 3 C 1S 1.99212 32 2S 0.67895 33 2PX 0.66708 34 2PY 0.71577 35 2PZ 0.73286 36 3S 0.62200 37 3PX 0.22321 38 3PY 0.28571 39 3PZ 0.36035 40 4XX -0.00235 41 4YY -0.00143 42 4ZZ 0.00540 43 4XY 0.00694 44 4XZ 0.00556 45 4YZ 0.01073 46 4 C 1S 1.99210 47 2S 0.67904 48 2PX 0.70038 49 2PY 0.67957 50 2PZ 0.71446 51 3S 0.61328 52 3PX 0.31551 53 3PY 0.25472 54 3PZ 0.33275 55 4XX -0.00322 56 4YY -0.00300 57 4ZZ 0.00461 58 4XY 0.00926 59 4XZ 0.00717 60 4YZ 0.01046 61 5 C 1S 1.99186 62 2S 0.67627 63 2PX 0.67030 64 2PY 0.73193 65 2PZ 0.72567 66 3S 0.64876 67 3PX 0.24998 68 3PY 0.37049 69 3PZ 0.35630 70 4XX -0.00299 71 4YY 0.00574 72 4ZZ 0.00535 73 4XY 0.00658 74 4XZ 0.00613 75 4YZ 0.00655 76 6 H 1S 0.52281 77 2S 0.29380 78 7 H 1S 0.52334 79 2S 0.30012 80 8 H 1S 0.52396 81 2S 0.30432 82 9 H 1S 0.53612 83 2S 0.33571 84 10 H 1S 0.52706 85 2S 0.30176 86 11 H 1S 0.51963 87 2S 0.27509 88 12 H 1S 0.52368 89 2S 0.28812 90 13 O 1S 1.99235 91 2S 0.91071 92 2PX 0.91510 93 2PY 0.94727 94 2PZ 1.01845 95 3S 0.98763 96 3PX 0.59514 97 3PY 0.59115 98 3PZ 0.64214 99 4XX 0.00962 100 4YY 0.00758 101 4ZZ -0.00429 102 4XY 0.01009 103 4XZ 0.00475 104 4YZ 0.00344 105 14 H 1S 0.44424 106 2S 0.08867 107 15 S 1S 1.99866 108 2S 1.99009 109 2PX 1.98761 110 2PY 1.98936 111 2PZ 1.98835 112 3S 1.55976 113 3PX 0.77259 114 3PY 0.94438 115 3PZ 0.84295 116 4S 0.33433 117 4PX 0.16540 118 4PY 0.23141 119 4PZ 0.06508 120 5XX -0.00128 121 5YY -0.00687 122 5ZZ 0.03268 123 5XY 0.02260 124 5XZ 0.07762 125 5YZ 0.07438 126 16 O 1S 1.99285 127 2S 0.95276 128 2PX 0.93348 129 2PY 1.00700 130 2PZ 0.86503 131 3S 0.99819 132 3PX 0.60294 133 3PY 0.62255 134 3PZ 0.35257 135 4XX -0.00768 136 4YY -0.00881 137 4ZZ 0.01726 138 4XY 0.00062 139 4XZ 0.01121 140 4YZ 0.01019 141 17 Cl 1S 1.99866 142 2S 1.98834 143 2PX 1.99047 144 2PY 1.99101 145 2PZ 1.99151 146 3S 1.50349 147 3PX 1.14393 148 3PY 1.19009 149 3PZ 1.24044 150 4S 0.52555 151 4PX 0.44311 152 4PY 0.48456 153 4PZ 0.50722 154 5XX -0.00855 155 5YY -0.01067 156 5ZZ -0.01609 157 5XY 0.00807 158 5XZ 0.00571 159 5YZ 0.00511 160 18 H 1S 0.52828 161 2S 0.26670 162 19 H 1S 0.52356 163 2S 0.29163 164 20 H 1S 0.52015 165 2S 0.28089 166 21 H 1S 0.51650 167 2S 0.27354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.113641 0.370147 -0.047665 0.003743 -0.000094 0.000001 2 C 0.370147 4.941745 0.352877 -0.032565 0.003487 -0.000133 3 C -0.047665 0.352877 5.117254 0.350203 -0.041446 0.003900 4 C 0.003743 -0.032565 0.350203 5.035411 0.366868 -0.026555 5 C -0.000094 0.003487 -0.041446 0.366868 5.042206 0.378220 6 H 0.000001 -0.000133 0.003900 -0.026555 0.378220 0.519250 7 H -0.000004 0.000020 -0.005189 -0.034990 0.384275 -0.025623 8 H 0.000003 0.000124 -0.004653 -0.035909 0.383249 -0.026537 9 H -0.000083 -0.005780 -0.045800 0.359136 -0.032832 -0.003163 10 H 0.000073 -0.001697 -0.043682 0.378927 -0.030722 -0.002731 11 H -0.001714 -0.034657 0.373045 -0.029966 -0.002109 0.000024 12 H -0.003981 -0.036045 0.370559 -0.036855 -0.001403 -0.000057 13 O -0.040219 0.104440 -0.026397 -0.004152 0.000234 0.000000 14 H 0.004155 -0.019484 -0.007523 0.018521 -0.000929 0.000017 15 S 0.000849 -0.003882 0.001526 -0.000111 0.000009 0.000000 16 O -0.002402 0.005575 0.000197 -0.000025 0.000000 0.000000 17 Cl 0.000879 -0.002193 -0.000134 0.000005 0.000000 0.000000 18 H -0.045131 0.374390 -0.039903 -0.004521 -0.000085 -0.000001 19 H 0.367113 -0.024762 0.003937 -0.000132 0.000001 0.000000 20 H 0.374146 -0.029485 -0.005539 0.000004 -0.000003 0.000000 21 H 0.371200 -0.027756 -0.002673 0.000041 -0.000002 0.000000 7 8 9 10 11 12 1 C -0.000004 0.000003 -0.000083 0.000073 -0.001714 -0.003981 2 C 0.000020 0.000124 -0.005780 -0.001697 -0.034657 -0.036045 3 C -0.005189 -0.004653 -0.045800 -0.043682 0.373045 0.370559 4 C -0.034990 -0.035909 0.359136 0.378927 -0.029966 -0.036855 5 C 0.384275 0.383249 -0.032832 -0.030722 -0.002109 -0.001403 6 H -0.025623 -0.026537 -0.003163 -0.002731 0.000024 -0.000057 7 H 0.528574 -0.028165 0.004744 -0.004119 0.004204 -0.000318 8 H -0.028165 0.536534 -0.004110 0.004494 -0.000389 0.003663 9 H 0.004744 -0.004110 0.618423 -0.039774 0.004976 -0.004737 10 H -0.004119 0.004494 -0.039774 0.563633 -0.004195 0.004930 11 H 0.004204 -0.000389 0.004976 -0.004195 0.508691 -0.026506 12 H -0.000318 0.003663 -0.004737 0.004930 -0.026506 0.536059 13 O -0.000005 0.000003 -0.002517 -0.000127 0.002683 -0.002233 14 H 0.000052 -0.000031 0.023718 -0.001445 0.000421 -0.000418 15 S 0.000000 0.000000 -0.000177 0.000078 -0.000042 -0.000125 16 O 0.000000 0.000000 0.000007 0.000000 0.000009 0.000000 17 Cl 0.000000 0.000000 0.000005 0.000000 0.000002 0.000001 18 H 0.000002 0.000006 -0.000212 0.005175 -0.002085 0.005048 19 H 0.000000 0.000000 0.000003 0.000002 0.000030 -0.000025 20 H 0.000000 -0.000001 0.000005 0.000006 -0.000077 0.004261 21 H 0.000000 0.000000 0.000004 -0.000003 0.002371 -0.000017 13 14 15 16 17 18 1 C -0.040219 0.004155 0.000849 -0.002402 0.000879 -0.045131 2 C 0.104440 -0.019484 -0.003882 0.005575 -0.002193 0.374390 3 C -0.026397 -0.007523 0.001526 0.000197 -0.000134 -0.039903 4 C -0.004152 0.018521 -0.000111 -0.000025 0.000005 -0.004521 5 C 0.000234 -0.000929 0.000009 0.000000 0.000000 -0.000085 6 H 0.000000 0.000017 0.000000 0.000000 0.000000 -0.000001 7 H -0.000005 0.000052 0.000000 0.000000 0.000000 0.000002 8 H 0.000003 -0.000031 0.000000 0.000000 0.000000 0.000006 9 H -0.002517 0.023718 -0.000177 0.000007 0.000005 -0.000212 10 H -0.000127 -0.001445 0.000078 0.000000 0.000000 0.005175 11 H 0.002683 0.000421 -0.000042 0.000009 0.000002 -0.002085 12 H -0.002233 -0.000418 -0.000125 0.000000 0.000001 0.005048 13 O 8.463098 0.208787 -0.002168 -0.021721 -0.012321 -0.036366 14 H 0.208787 0.304605 0.001469 0.000046 0.000200 0.000912 15 S -0.002168 0.001469 14.669315 0.325609 0.082827 -0.007877 16 O -0.021721 0.000046 0.325609 8.076518 -0.044862 0.008931 17 Cl -0.012321 0.000200 0.082827 -0.044862 16.958593 -0.000022 18 H -0.036366 0.000912 -0.007877 0.008931 -0.000022 0.536074 19 H -0.001600 -0.000060 0.002261 0.002220 -0.001298 -0.003578 20 H -0.000852 0.000046 -0.000376 0.000023 0.000248 0.004434 21 H 0.002584 -0.000156 -0.000064 0.000037 0.000045 -0.000207 19 20 21 1 C 0.367113 0.374146 0.371200 2 C -0.024762 -0.029485 -0.027756 3 C 0.003937 -0.005539 -0.002673 4 C -0.000132 0.000004 0.000041 5 C 0.000001 -0.000003 -0.000002 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 -0.000001 0.000000 9 H 0.000003 0.000005 0.000004 10 H 0.000002 0.000006 -0.000003 11 H 0.000030 -0.000077 0.002371 12 H -0.000025 0.004261 -0.000017 13 O -0.001600 -0.000852 0.002584 14 H -0.000060 0.000046 -0.000156 15 S 0.002261 -0.000376 -0.000064 16 O 0.002220 0.000023 0.000037 17 Cl -0.001298 0.000248 0.000045 18 H -0.003578 0.004434 -0.000207 19 H 0.518385 -0.026100 -0.021211 20 H -0.026100 0.500602 -0.020299 21 H -0.021211 -0.020299 0.486145 Mulliken charges: 1 1 C -0.464657 2 C 0.065635 3 C -0.302893 4 C -0.307078 5 C -0.448924 6 H 0.183388 7 H 0.176543 8 H 0.171719 9 H 0.128166 10 H 0.171178 11 H 0.205284 12 H 0.188199 13 O -0.631149 14 H 0.467097 15 S 0.930881 16 O -0.350159 17 Cl 0.018024 18 H 0.205016 19 H 0.184813 20 H 0.198956 21 H 0.209961 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129073 2 C 0.270650 3 C 0.090590 4 C -0.007734 5 C 0.082726 13 O -0.164052 15 S 0.930881 16 O -0.350159 17 Cl 0.018024 Electronic spatial extent (au): = 2431.3558 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5228 Y= -1.2401 Z= -0.7918 Tot= 1.5614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8563 YY= -57.0356 ZZ= -65.7794 XY= -3.2614 XZ= -1.9666 YZ= 2.3661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.7008 YY= -1.4785 ZZ= -10.2223 XY= -3.2614 XZ= -1.9666 YZ= 2.3661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5771 YYY= -1.0814 ZZZ= -2.6763 XYY= 8.3233 XXY= -9.4453 XXZ= -6.8284 XZZ= 2.9450 YZZ= 1.0809 YYZ= 1.7376 XYZ= -3.9673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2101.4189 YYYY= -441.2029 ZZZZ= -257.6698 XXXY= 10.4751 XXXZ= -18.0986 YYYX= -16.7834 YYYZ= 1.1482 ZZZX= -6.9081 ZZZY= -2.2441 XXYY= -439.8221 XXZZ= -424.8644 YYZZ= -114.3302 XXYZ= -3.4999 YYXZ= -2.4380 ZZXY= -2.5869 N-N= 6.681768969285D+02 E-N=-4.169065993060D+03 KE= 1.200295138563D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.756189 136.906810 2 O -89.286225 120.980564 3 O -19.434154 29.025793 4 O -19.415061 29.030191 5 O -10.438098 15.891171 6 O -10.351039 15.883981 7 O -10.340712 15.885618 8 O -10.338715 15.881080 9 O -10.300453 15.882352 10 O -9.674959 21.545352 11 O -8.329324 18.514342 12 O -7.438881 20.536129 13 O -7.429041 20.552166 14 O -7.428084 20.553356 15 O -6.293191 17.517206 16 O -6.292392 17.514805 17 O -6.286522 17.522928 18 O -1.317647 2.765433 19 O -1.266595 2.645314 20 O -1.068103 2.897813 21 O -0.974574 1.505399 22 O -0.917404 1.384751 23 O -0.880102 3.046681 24 O -0.836056 1.446656 25 O -0.788994 1.597443 26 O -0.740244 1.373773 27 O -0.732079 1.869773 28 O -0.713851 1.644268 29 O -0.688530 2.431233 30 O -0.659873 2.269115 31 O -0.626322 1.538413 32 O -0.618863 1.440197 33 O -0.596208 1.253699 34 O -0.568862 1.825143 35 O -0.558999 1.557650 36 O -0.549581 1.456650 37 O -0.543175 1.159385 38 O -0.531615 1.389523 39 O -0.528929 2.328470 40 O -0.523574 2.403295 41 O -0.517065 1.558460 42 O -0.504166 1.979629 43 O -0.486794 1.414809 44 O -0.477368 1.155902 45 O -0.475663 1.184847 46 V -0.313871 2.922480 47 V -0.263975 3.059125 48 V -0.174958 2.145234 49 V -0.125510 1.585786 50 V -0.072935 1.969123 51 V -0.045560 1.013046 52 V -0.029188 1.013253 53 V -0.023272 1.016344 54 V 0.001684 1.307312 55 V 0.018092 1.116868 56 V 0.025331 1.109386 57 V 0.035928 1.015234 58 V 0.039715 1.033784 59 V 0.055246 1.225901 60 V 0.063799 1.180284 61 V 0.070330 1.128382 62 V 0.072137 1.478863 63 V 0.093615 1.770415 64 V 0.096078 1.580228 65 V 0.114267 1.543708 66 V 0.121301 1.563832 67 V 0.125115 1.822405 68 V 0.196221 2.225606 69 V 0.216291 2.869611 70 V 0.246289 2.420118 71 V 0.269880 2.373328 72 V 0.288818 2.510295 73 V 0.319109 1.976910 74 V 0.348464 2.116716 75 V 0.353950 1.828288 76 V 0.385404 2.132540 77 V 0.400762 2.212664 78 V 0.405419 2.004434 79 V 0.413628 1.944048 80 V 0.417175 2.332750 81 V 0.441988 2.312103 82 V 0.453419 2.397214 83 V 0.461090 2.132465 84 V 0.490296 2.711015 85 V 0.498562 2.380167 86 V 0.521305 2.554159 87 V 0.532701 2.347476 88 V 0.566100 2.232014 89 V 0.587164 2.497756 90 V 0.612005 2.436715 91 V 0.620819 2.425915 92 V 0.651658 2.639221 93 V 0.657260 2.633166 94 V 0.661079 2.641742 95 V 0.686349 2.751760 96 V 0.691534 2.622367 97 V 0.718095 2.691060 98 V 0.732996 2.610869 99 V 0.740758 2.637168 100 V 0.748693 2.586050 101 V 0.759099 2.678885 102 V 0.768950 2.578757 103 V 0.776038 2.648474 104 V 0.789373 2.555005 105 V 0.793613 2.617891 106 V 0.795821 2.628197 107 V 0.810152 2.571151 108 V 0.826174 2.253579 109 V 0.853677 2.717750 110 V 0.859814 2.750004 111 V 0.872187 2.692875 112 V 0.894856 3.371583 113 V 0.903202 3.397703 114 V 0.950942 2.798732 115 V 1.000509 3.046129 116 V 1.047786 3.040010 117 V 1.082415 2.927560 118 V 1.111267 2.674470 119 V 1.212005 2.611099 120 V 1.230511 2.584590 121 V 1.272264 2.720262 122 V 1.285669 2.455958 123 V 1.365896 2.770621 124 V 1.387538 2.868323 125 V 1.425871 2.717809 126 V 1.516188 2.865652 127 V 1.547123 2.944328 128 V 1.567251 2.909800 129 V 1.597315 3.154546 130 V 1.622465 3.020845 131 V 1.674263 3.128371 132 V 1.678667 3.024919 133 V 1.698805 3.268551 134 V 1.751842 3.378294 135 V 1.754466 3.216467 136 V 1.788730 3.272234 137 V 1.815328 3.362571 138 V 1.823144 3.293123 139 V 1.840104 3.412214 140 V 1.859744 3.505804 141 V 1.871820 3.322586 142 V 1.897521 3.492608 143 V 2.005763 3.507855 144 V 2.028015 3.539850 145 V 2.056977 3.549261 146 V 2.086228 3.641547 147 V 2.163639 3.698748 148 V 2.179525 3.695599 149 V 2.207302 3.794859 150 V 2.241965 3.782436 151 V 2.272629 3.830300 152 V 2.331894 3.894230 153 V 2.354468 4.148857 154 V 2.427304 4.175967 155 V 2.554842 5.014347 156 V 2.563951 4.320247 157 V 2.597642 4.350774 158 V 2.681976 4.431012 159 V 3.494696 10.162940 160 V 3.621067 12.703597 161 V 3.683156 10.845864 162 V 3.989307 10.743201 163 V 4.032948 13.970565 164 V 4.085585 10.771824 165 V 4.175063 10.354288 166 V 4.276708 10.415379 167 V 4.398680 10.539021 Total kinetic energy from orbitals= 1.200295138563D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379099/Gau-32064.EIn" output file "/scratch/webmo-13362/379099/Gau-32064.EOu" message file "/scratch/webmo-13362/379099/Gau-32064.EMs" fchk file "/scratch/webmo-13362/379099/Gau-32064.EFC" mat. el file "/scratch/webmo-13362/379099/Gau-32064.EUF" Writing Wrt12E file "/scratch/webmo-13362/379099/Gau-32064.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 14028 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H12O2SCl(+1) (S)-2-pentanol with SOCl leaving group NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.33868 2 C 1 s Val( 2s) 1.11542 -0.35193 3 C 1 s Ryd( 3s) 0.00052 1.11813 4 C 1 s Ryd( 4s) 0.00003 4.10660 5 C 1 px Val( 2p) 1.23480 -0.24206 6 C 1 px Ryd( 3p) 0.00238 0.53276 7 C 1 py Val( 2p) 1.08472 -0.22421 8 C 1 py Ryd( 3p) 0.00194 0.40918 9 C 1 pz Val( 2p) 1.27544 -0.24698 10 C 1 pz Ryd( 3p) 0.00230 0.52256 11 C 1 dxy Ryd( 3d) 0.00058 1.87012 12 C 1 dxz Ryd( 3d) 0.00087 1.81931 13 C 1 dyz Ryd( 3d) 0.00078 1.90026 14 C 1 dx2y2 Ryd( 3d) 0.00096 1.94413 15 C 1 dz2 Ryd( 3d) 0.00108 1.91867 16 C 2 s Cor( 1s) 1.99999 -10.43805 17 C 2 s Val( 2s) 1.01003 -0.36737 18 C 2 s Ryd( 3s) 0.00146 1.20127 19 C 2 s Ryd( 4s) 0.00006 4.16474 20 C 2 px Val( 2p) 0.93687 -0.24558 21 C 2 px Ryd( 3p) 0.00336 0.53485 22 C 2 py Val( 2p) 0.96563 -0.25513 23 C 2 py Ryd( 3p) 0.00183 0.58000 24 C 2 pz Val( 2p) 0.98229 -0.26445 25 C 2 pz Ryd( 3p) 0.00259 0.63867 26 C 2 dxy Ryd( 3d) 0.00120 1.92177 27 C 2 dxz Ryd( 3d) 0.00103 1.89862 28 C 2 dyz Ryd( 3d) 0.00165 1.93005 29 C 2 dx2y2 Ryd( 3d) 0.00080 2.02396 30 C 2 dz2 Ryd( 3d) 0.00103 1.92992 31 C 3 s Cor( 1s) 1.99999 -10.35100 32 C 3 s Val( 2s) 1.05085 -0.33419 33 C 3 s Ryd( 3s) 0.00110 1.24069 34 C 3 s Ryd( 4s) 0.00004 4.14852 35 C 3 px Val( 2p) 1.04296 -0.22388 36 C 3 px Ryd( 3p) 0.00236 0.57504 37 C 3 py Val( 2p) 1.14211 -0.22934 38 C 3 py Ryd( 3p) 0.00201 0.53963 39 C 3 pz Val( 2p) 1.26032 -0.25193 40 C 3 pz Ryd( 3p) 0.00287 0.70164 41 C 3 dxy Ryd( 3d) 0.00050 1.89956 42 C 3 dxz Ryd( 3d) 0.00056 1.86373 43 C 3 dyz Ryd( 3d) 0.00135 1.92436 44 C 3 dx2y2 Ryd( 3d) 0.00090 2.01820 45 C 3 dz2 Ryd( 3d) 0.00088 1.91885 46 C 4 s Cor( 1s) 1.99999 -10.34067 47 C 4 s Val( 2s) 1.04533 -0.31841 48 C 4 s Ryd( 3s) 0.00072 1.22850 49 C 4 s Ryd( 4s) 0.00004 4.16749 50 C 4 px Val( 2p) 1.10212 -0.21330 51 C 4 px Ryd( 3p) 0.00219 0.57685 52 C 4 py Val( 2p) 1.08310 -0.20623 53 C 4 py Ryd( 3p) 0.00110 0.46999 54 C 4 pz Val( 2p) 1.23015 -0.23115 55 C 4 pz Ryd( 3p) 0.00252 0.66664 56 C 4 dxy Ryd( 3d) 0.00082 1.90037 57 C 4 dxz Ryd( 3d) 0.00083 1.83072 58 C 4 dyz Ryd( 3d) 0.00116 1.94342 59 C 4 dx2y2 Ryd( 3d) 0.00056 2.05698 60 C 4 dz2 Ryd( 3d) 0.00080 1.95176 61 C 5 s Cor( 1s) 1.99999 -10.30042 62 C 5 s Val( 2s) 1.11081 -0.30902 63 C 5 s Ryd( 3s) 0.00042 1.14935 64 C 5 s Ryd( 4s) 0.00003 4.13108 65 C 5 px Val( 2p) 1.04917 -0.17210 66 C 5 px Ryd( 3p) 0.00134 0.44901 67 C 5 py Val( 2p) 1.26563 -0.20432 68 C 5 py Ryd( 3p) 0.00245 0.58349 69 C 5 pz Val( 2p) 1.24616 -0.20100 70 C 5 pz Ryd( 3p) 0.00173 0.52846 71 C 5 dxy Ryd( 3d) 0.00065 1.84314 72 C 5 dxz Ryd( 3d) 0.00055 1.85763 73 C 5 dyz Ryd( 3d) 0.00103 1.90300 74 C 5 dx2y2 Ryd( 3d) 0.00090 2.02722 75 C 5 dz2 Ryd( 3d) 0.00098 1.95964 76 H 6 s Val( 1s) 0.74112 0.00246 77 H 6 s Ryd( 2s) 0.00057 0.54194 78 H 7 s Val( 1s) 0.75267 -0.00789 79 H 7 s Ryd( 2s) 0.00075 0.55535 80 H 8 s Val( 1s) 0.75578 -0.00984 81 H 8 s Ryd( 2s) 0.00079 0.55299 82 H 9 s Val( 1s) 0.79424 -0.07691 83 H 9 s Ryd( 2s) 0.00165 0.58422 84 H 10 s Val( 1s) 0.74983 -0.03383 85 H 10 s Ryd( 2s) 0.00159 0.52907 86 H 11 s Val( 1s) 0.71364 -0.03895 87 H 11 s Ryd( 2s) 0.00124 0.53645 88 H 12 s Val( 1s) 0.73563 -0.04072 89 H 12 s Ryd( 2s) 0.00165 0.52579 90 O 13 s Cor( 1s) 2.00000 -19.43410 91 O 13 s Val( 2s) 1.71601 -1.02683 92 O 13 s Ryd( 3s) 0.00232 1.56191 93 O 13 s Ryd( 4s) 0.00008 3.41113 94 O 13 px Val( 2p) 1.61109 -0.57287 95 O 13 px Ryd( 3p) 0.00228 1.04227 96 O 13 py Val( 2p) 1.63614 -0.56172 97 O 13 py Ryd( 3p) 0.00188 0.97295 98 O 13 pz Val( 2p) 1.72859 -0.55685 99 O 13 pz Ryd( 3p) 0.00163 0.88063 100 O 13 dxy Ryd( 3d) 0.00228 1.99085 101 O 13 dxz Ryd( 3d) 0.00124 1.80486 102 O 13 dyz Ryd( 3d) 0.00123 1.85629 103 O 13 dx2y2 Ryd( 3d) 0.00064 1.62862 104 O 13 dz2 Ryd( 3d) 0.00097 1.72965 105 H 14 s Val( 1s) 0.45322 -0.06974 106 H 14 s Ryd( 2s) 0.00192 0.57308 107 S 15 s Cor( 1s) 2.00000 -88.22602 108 S 15 s Cor( 2s) 1.99999 -9.38897 109 S 15 s Val( 3s) 1.71387 -0.84291 110 S 15 s Ryd( 4s) 0.01492 0.44220 111 S 15 s Ryd( 5s) 0.00004 3.62404 112 S 15 px Cor( 2p) 1.99999 -6.29258 113 S 15 px Val( 3p) 0.87473 -0.47399 114 S 15 px Ryd( 4p) 0.00268 0.18702 115 S 15 py Cor( 2p) 1.99999 -6.28874 116 S 15 py Val( 3p) 1.13872 -0.49111 117 S 15 py Ryd( 4p) 0.00322 0.20408 118 S 15 pz Cor( 2p) 1.99997 -6.29086 119 S 15 pz Val( 3p) 0.74642 -0.37299 120 S 15 pz Ryd( 4p) 0.00998 0.22961 121 S 15 dxy Ryd( 3d) 0.00832 0.58428 122 S 15 dxz Ryd( 3d) 0.02450 0.63157 123 S 15 dyz Ryd( 3d) 0.02379 0.64554 124 S 15 dx2y2 Ryd( 3d) 0.00632 0.50845 125 S 15 dz2 Ryd( 3d) 0.01575 0.82493 126 O 16 s Cor( 1s) 2.00000 -19.41499 127 O 16 s Val( 2s) 1.84152 -1.04358 128 O 16 s Ryd( 3s) 0.00243 1.52676 129 O 16 s Ryd( 4s) 0.00012 3.18133 130 O 16 px Val( 2p) 1.61023 -0.52583 131 O 16 px Ryd( 3p) 0.00088 0.82482 132 O 16 py Val( 2p) 1.71098 -0.53034 133 O 16 py Ryd( 3p) 0.00155 0.80180 134 O 16 pz Val( 2p) 1.50026 -0.55764 135 O 16 pz Ryd( 3p) 0.00069 0.89508 136 O 16 dxy Ryd( 3d) 0.00032 1.57633 137 O 16 dxz Ryd( 3d) 0.00689 1.67536 138 O 16 dyz Ryd( 3d) 0.00774 1.72460 139 O 16 dx2y2 Ryd( 3d) 0.00027 1.56796 140 O 16 dz2 Ryd( 3d) 0.01093 2.04590 141 Cl 17 s Cor( 1s) 2.00000 -101.63012 142 Cl 17 s Cor( 2s) 1.99999 -9.80037 143 Cl 17 s Val( 3s) 1.93992 -0.97524 144 Cl 17 s Ryd( 4s) 0.00104 0.48632 145 Cl 17 s Ryd( 5s) 0.00003 4.00852 146 Cl 17 px Cor( 2p) 1.99999 -7.43325 147 Cl 17 px Val( 3p) 1.62837 -0.51567 148 Cl 17 px Ryd( 4p) 0.00098 0.33514 149 Cl 17 py Cor( 2p) 2.00000 -7.43208 150 Cl 17 py Val( 3p) 1.70160 -0.51675 151 Cl 17 py Ryd( 4p) 0.00117 0.32578 152 Cl 17 pz Cor( 2p) 2.00000 -7.43064 153 Cl 17 pz Val( 3p) 1.78556 -0.51761 154 Cl 17 pz Ryd( 4p) 0.00112 0.32592 155 Cl 17 dxy Ryd( 3d) 0.00362 0.71748 156 Cl 17 dxz Ryd( 3d) 0.00271 0.71354 157 Cl 17 dyz Ryd( 3d) 0.00239 0.69901 158 Cl 17 dx2y2 Ryd( 3d) 0.00181 0.67550 159 Cl 17 dz2 Ryd( 3d) 0.00129 0.67066 160 H 18 s Val( 1s) 0.74083 -0.06246 161 H 18 s Ryd( 2s) 0.00256 0.50053 162 H 19 s Val( 1s) 0.74243 -0.04534 163 H 19 s Ryd( 2s) 0.00144 0.53776 164 H 20 s Val( 1s) 0.73555 -0.03643 165 H 20 s Ryd( 2s) 0.00092 0.52522 166 H 21 s Val( 1s) 0.71986 -0.03659 167 H 21 s Ryd( 2s) 0.00040 0.52672 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.72181 1.99999 4.71038 0.01143 6.72181 C 2 0.09017 1.99999 3.89482 0.01501 5.90983 C 3 -0.50881 1.99999 4.49624 0.01258 6.50881 C 4 -0.47143 1.99999 4.46069 0.01074 6.47143 C 5 -0.68184 1.99999 4.67178 0.01007 6.68184 H 6 0.25831 0.00000 0.74112 0.00057 0.74169 H 7 0.24658 0.00000 0.75267 0.00075 0.75342 H 8 0.24342 0.00000 0.75578 0.00079 0.75658 H 9 0.20411 0.00000 0.79424 0.00165 0.79589 H 10 0.24858 0.00000 0.74983 0.00159 0.75142 H 11 0.28512 0.00000 0.71364 0.00124 0.71488 H 12 0.26272 0.00000 0.73563 0.00165 0.73728 O 13 -0.70637 2.00000 6.69182 0.01455 8.70637 H 14 0.54486 0.00000 0.45322 0.00192 0.45514 S 15 1.41679 9.99994 4.47374 0.10953 14.58321 O 16 -0.69479 2.00000 6.66298 0.03182 8.69479 Cl 17 -0.07161 9.99998 7.05546 0.01617 17.07161 H 18 0.25661 0.00000 0.74083 0.00256 0.74339 H 19 0.25613 0.00000 0.74243 0.00144 0.74387 H 20 0.26353 0.00000 0.73555 0.00092 0.73647 H 21 0.27974 0.00000 0.71986 0.00040 0.72026 ==================================================================== * Total * 1.00000 33.99988 55.75273 0.24738 90.00000 Natural Population --------------------------------------------------------- Core 33.99988 ( 99.9997% of 34) Valence 55.75273 ( 99.5585% of 56) Natural Minimal Basis 89.75262 ( 99.7251% of 90) Natural Rydberg Basis 0.24738 ( 0.2749% of 90) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.59)3p( 0.01) C 2 [core]2s( 1.01)2p( 2.88)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.05)2p( 3.45)3p( 0.01) C 4 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 5 [core]2s( 1.11)2p( 3.56)3p( 0.01) H 6 1s( 0.74) H 7 1s( 0.75) H 8 1s( 0.76) H 9 1s( 0.79) H 10 1s( 0.75) H 11 1s( 0.71) H 12 1s( 0.74) O 13 [core]2s( 1.72)2p( 4.98)3p( 0.01)3d( 0.01) H 14 1s( 0.45) S 15 [core]3s( 1.71)3p( 2.76)4s( 0.01)3d( 0.08)4p( 0.02) O 16 [core]2s( 1.84)2p( 4.82)3d( 0.03) Cl 17 [core]3s( 1.94)3p( 5.12)3d( 0.01) H 18 1s( 0.74) H 19 1s( 0.74) H 20 1s( 0.74) H 21 1s( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 88.11647 1.88353 17 20 0 8 3 4 2 2 1.87 88.20147 1.79853 17 20 0 8 2 3 3 2 1.77 88.73366 1.26634 17 21 0 7 1 3 4 2 1.75 88.87211 1.12789 17 20 0 8 1 2 5 2 1.69 88.87211 1.12789 17 20 0 8 1 2 6 2 1.68 88.86270 1.13730 17 20 0 8 0 2 7 2 1.65 88.86270 1.13730 17 20 0 8 0 2 8 2 1.59 88.86270 1.13730 17 20 0 8 0 2 9 2 1.58 88.86270 1.13730 17 20 0 8 0 2 10 2 1.57 88.44432 1.55568 17 19 0 9 0 2 11 2 1.56 88.44432 1.55568 17 19 0 9 0 2 12 2 1.55 88.01072 1.98928 17 18 0 10 0 3 13 2 1.48 88.01072 1.98928 17 18 0 10 0 3 14 2 1.47 87.53951 2.46049 17 17 0 11 0 4 15 2 1.42 87.53951 2.46049 17 17 0 11 0 4 16 3 1.75 88.87211 1.12789 17 20 0 8 1 2 17 2 1.75 88.87211 1.12789 17 20 0 8 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 33.99988 (100.000% of 34) Valence Lewis 54.87223 ( 97.986% of 56) ================== ============================= Total Lewis 88.87211 ( 98.747% of 90) ----------------------------------------------------- Valence non-Lewis 0.96646 ( 1.074% of 90) Rydberg non-Lewis 0.16143 ( 0.179% of 90) ================== ============================= Total non-Lewis 1.12789 ( 1.253% of 90) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) O 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) S 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 2) S 15 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 3) S 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 4) S 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 5) S 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) O 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1)Cl 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 2)Cl 17 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 3)Cl 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 4)Cl 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 5)Cl 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.98201) LP ( 1) O 13 s( 31.57%)p 2.17( 68.36%)d 0.00( 0.06%) 0.0000 0.5619 -0.0013 -0.0016 0.3789 -0.0024 0.4309 0.0012 -0.5953 -0.0044 -0.0129 0.0144 0.0156 0.0034 -0.0020 19. (1.64855) LP ( 2) O 13 s( 7.29%)p12.71( 92.65%)d 0.01( 0.06%) 0.0000 0.2696 0.0153 -0.0006 0.7448 -0.0153 -0.4691 0.0124 0.3891 -0.0026 -0.0107 0.0100 -0.0151 -0.0108 0.0018 20. (1.99458) LP ( 1) S 15 s( 75.47%)p 0.32( 24.50%)d 0.00( 0.03%) 0.0000 0.0000 0.8685 0.0217 0.0003 0.0000 -0.0440 -0.0011 0.0000 -0.4058 -0.0293 0.0000 -0.2783 -0.0058 -0.0027 0.0032 -0.0004 0.0044 -0.0162 21. (1.99536) LP ( 1) O 16 s( 74.58%)p 0.34( 25.38%)d 0.00( 0.04%) 0.0000 0.8635 0.0121 0.0002 0.0135 -0.0005 0.1989 0.0002 0.4626 0.0096 -0.0011 -0.0014 -0.0117 0.0024 -0.0156 22. (1.75275) LP ( 2) O 16 s( 1.64%)p59.66( 97.93%)d 0.26( 0.43%) 0.0000 0.1279 -0.0071 -0.0022 -0.4875 0.0049 -0.8493 0.0094 0.1420 -0.0036 0.0062 0.0311 0.0548 -0.0106 -0.0124 23. (1.99916) LP ( 1)Cl 17 s( 90.61%)p 0.10( 9.39%)d 0.00( 0.00%) 0.0000 0.0000 0.9519 0.0023 0.0007 0.0000 0.1642 -0.0052 0.0000 0.2562 -0.0031 0.0000 -0.0344 0.0057 -0.0033 -0.0004 0.0004 0.0014 0.0020 24. (1.94355) LP ( 2)Cl 17 s( 1.63%)p60.21( 98.28%)d 0.05( 0.08%) 0.0000 0.0000 0.1277 -0.0028 -0.0001 0.0000 -0.0456 -0.0002 0.0000 -0.5551 -0.0068 0.0000 -0.8201 -0.0079 0.0113 0.0157 0.0077 -0.0088 -0.0182 25. (1.87997) LP ( 3)Cl 17 s( 0.09%)p99.99( 99.81%)d 1.02( 0.10%) 0.0000 0.0000 0.0306 0.0001 -0.0001 0.0000 0.7590 0.0062 0.0000 -0.5547 -0.0069 0.0000 0.3380 0.0019 -0.0040 0.0041 -0.0144 -0.0255 0.0082 26. (1.98629) BD ( 1) C 1- C 2 ( 47.76%) 0.6911* C 1 s( 27.41%)p 2.65( 72.52%)d 0.00( 0.07%) 0.0000 0.5233 -0.0157 0.0024 -0.3344 0.0009 -0.7829 -0.0197 -0.0110 0.0038 0.0164 -0.0002 0.0007 -0.0167 -0.0137 ( 52.24%) 0.7227* C 2 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) 0.0000 0.5590 -0.0106 -0.0019 0.3572 0.0075 0.7474 -0.0011 -0.0249 0.0074 0.0172 0.0002 -0.0041 -0.0098 -0.0117 27. (1.98621) BD ( 1) C 1- H 19 ( 62.78%) 0.7924* C 1 s( 24.48%)p 3.08( 75.43%)d 0.00( 0.09%) 0.0000 0.4948 0.0022 -0.0007 0.8295 -0.0060 -0.0281 0.0218 0.2547 -0.0032 -0.0052 0.0155 -0.0011 0.0214 -0.0112 ( 37.22%) 0.6100* H 19 s(100.00%) 1.0000 0.0006 28. (1.98758) BD ( 1) C 1- H 20 ( 63.20%) 0.7950* C 1 s( 24.51%)p 3.08( 75.40%)d 0.00( 0.08%) 0.0000 0.4951 0.0048 -0.0006 -0.0407 0.0117 0.3586 0.0152 -0.7895 0.0109 -0.0011 0.0045 -0.0157 -0.0040 0.0232 ( 36.80%) 0.6066* H 20 s(100.00%) 1.0000 0.0012 29. (1.97018) BD ( 1) C 1- H 21 ( 63.60%) 0.7975* C 1 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 0.4857 0.0047 -0.0008 -0.4436 0.0155 0.5055 0.0134 0.5572 -0.0065 -0.0128 -0.0200 0.0163 0.0023 0.0042 ( 36.40%) 0.6033* H 21 s(100.00%) 1.0000 -0.0001 30. (1.97323) BD ( 1) C 2- C 3 ( 51.83%) 0.7199* C 2 s( 31.10%)p 2.21( 68.84%)d 0.00( 0.05%) 0.0000 0.5577 -0.0033 -0.0019 -0.7782 0.0034 -0.0548 0.0038 -0.2825 0.0083 0.0058 0.0151 0.0014 0.0158 -0.0055 ( 48.17%) 0.6940* C 3 s( 25.96%)p 2.85( 73.97%)d 0.00( 0.07%) 0.0000 0.5093 -0.0133 -0.0017 0.8257 0.0086 0.0065 0.0050 0.2403 0.0061 -0.0008 0.0121 0.0008 0.0214 -0.0102 31. (1.99279) BD ( 1) C 2- O 13 ( 25.21%) 0.5021* C 2 s( 12.27%)p 7.13( 87.49%)d 0.02( 0.24%) 0.0000 0.3496 -0.0221 0.0048 0.5017 0.0141 -0.5206 -0.0060 -0.5931 -0.0120 -0.0274 -0.0266 0.0312 -0.0022 0.0005 ( 74.79%) 0.8648* O 13 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5965 0.0051 0.0030 -0.3115 0.0036 0.3757 0.0016 0.6367 0.0009 -0.0079 -0.0183 0.0096 0.0092 0.0065 32. (1.97755) BD ( 1) C 2- H 18 ( 63.31%) 0.7957* C 2 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.10%) 0.0000 0.5041 0.0198 0.0019 0.1170 -0.0052 -0.4074 0.0130 0.7514 -0.0054 -0.0033 0.0075 -0.0249 -0.0059 0.0180 ( 36.69%) 0.6057* H 18 s(100.00%) 1.0000 0.0052 33. (1.98455) BD ( 1) C 3- C 4 ( 51.25%) 0.7159* C 3 s( 28.30%)p 2.53( 71.65%)d 0.00( 0.05%) 0.0000 0.5319 -0.0090 -0.0022 -0.3133 -0.0082 -0.7858 0.0020 -0.0288 -0.0012 0.0099 -0.0007 0.0006 -0.0155 -0.0118 ( 48.75%) 0.6982* C 4 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.06%) 0.0000 0.5150 -0.0098 -0.0014 0.3508 -0.0044 0.7813 0.0111 0.0203 0.0002 0.0164 0.0000 0.0003 -0.0119 -0.0122 34. (1.95836) BD ( 1) C 3- H 11 ( 63.96%) 0.7998* C 3 s( 22.44%)p 3.45( 77.47%)d 0.00( 0.09%) 0.0000 0.4736 0.0080 0.0017 -0.4618 -0.0043 0.4836 0.0021 0.5720 -0.0186 -0.0118 -0.0150 0.0208 -0.0027 0.0072 ( 36.04%) 0.6003* H 11 s(100.00%) 1.0000 0.0024 35. (1.98048) BD ( 1) C 3- H 12 ( 63.31%) 0.7957* C 3 s( 23.33%)p 3.28( 76.59%)d 0.00( 0.08%) 0.0000 0.4829 0.0091 0.0017 -0.0725 -0.0150 0.3843 0.0058 -0.7827 0.0103 -0.0006 0.0008 -0.0207 -0.0044 0.0200 ( 36.69%) 0.6057* H 12 s(100.00%) 1.0000 0.0033 36. (1.98596) BD ( 1) C 4- C 5 ( 52.63%) 0.7254* C 4 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0000 0.5322 -0.0121 -0.0013 -0.8259 0.0003 0.0249 -0.0117 -0.1824 0.0016 -0.0027 0.0084 -0.0001 0.0158 -0.0085 ( 47.37%) 0.6883* C 5 s( 27.41%)p 2.65( 72.53%)d 0.00( 0.06%) 0.0000 0.5233 -0.0156 0.0019 0.8322 0.0137 -0.0154 -0.0119 0.1795 0.0048 -0.0001 0.0085 0.0000 0.0200 -0.0105 37. (1.97417) BD ( 1) C 4- H 9 ( 60.26%) 0.7763* C 4 s( 21.98%)p 3.55( 77.92%)d 0.00( 0.10%) 0.0000 0.4687 0.0095 0.0012 0.4215 -0.0164 -0.4818 -0.0148 -0.6074 0.0082 -0.0136 -0.0189 0.0198 -0.0010 0.0061 ( 39.74%) 0.6304* H 9 s(100.00%) 1.0000 0.0027 38. (1.98263) BD ( 1) C 4- H 10 ( 62.62%) 0.7913* C 4 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 0.4811 0.0097 0.0012 0.1275 -0.0068 -0.3939 -0.0107 0.7720 -0.0100 -0.0039 0.0088 -0.0196 -0.0042 0.0195 ( 37.38%) 0.6114* H 10 s(100.00%) 1.0000 0.0028 39. (1.98832) BD ( 1) C 5- H 6 ( 62.85%) 0.7928* C 5 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0000 0.4939 0.0017 -0.0007 -0.3194 -0.0108 -0.8076 0.0129 -0.0253 -0.0028 0.0151 0.0006 0.0009 -0.0194 -0.0147 ( 37.15%) 0.6095* H 6 s(100.00%) 1.0000 0.0002 40. (1.98816) BD ( 1) C 5- H 7 ( 62.34%) 0.7895* C 5 s( 24.08%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4907 0.0053 -0.0004 -0.4306 -0.0157 0.4512 -0.0083 0.6074 -0.0099 -0.0122 -0.0160 0.0196 -0.0013 0.0077 ( 37.66%) 0.6137* H 7 s(100.00%) 1.0000 0.0008 41. (1.99038) BD ( 1) C 5- H 8 ( 62.23%) 0.7888* C 5 s( 24.11%)p 3.14( 75.80%)d 0.00( 0.09%) 0.0000 0.4910 0.0052 -0.0004 -0.1345 -0.0191 0.3775 -0.0067 -0.7726 0.0028 -0.0023 0.0050 -0.0203 -0.0040 0.0199 ( 37.77%) 0.6146* H 8 s(100.00%) 1.0000 0.0008 42. (1.99207) BD ( 1) O 13- H 14 ( 78.02%) 0.8833* O 13 s( 25.56%)p 2.91( 74.28%)d 0.01( 0.16%) 0.0000 0.5053 -0.0170 -0.0002 -0.4504 -0.0003 -0.6720 -0.0153 -0.2961 -0.0210 0.0310 0.0072 0.0107 -0.0058 -0.0203 ( 21.98%) 0.4688* H 14 s(100.00%) 1.0000 0.0094 43. (1.99418) BD ( 1) S 15- O 16 ( 26.62%) 0.5160* S 15 s( 0.60%)p99.99( 96.76%)d 4.41( 2.64%) 0.0000 0.0000 -0.0715 -0.0298 0.0002 0.0000 0.8340 0.0156 0.0000 -0.4387 0.0021 0.0000 0.2815 -0.0067 0.0255 0.1408 -0.0574 0.0254 0.0450 ( 73.38%) 0.8566* O 16 s( 0.36%)p99.99( 99.18%)d 1.25( 0.46%) 0.0000 0.0600 -0.0065 -0.0010 0.8704 -0.0008 -0.4789 0.0013 0.0691 -0.0003 -0.0115 -0.0578 0.0318 -0.0047 -0.0065 44. (1.99235) BD ( 2) S 15- O 16 ( 32.33%) 0.5686* S 15 s( 17.96%)p 4.48( 80.54%)d 0.08( 1.50%) 0.0000 0.0000 0.4099 -0.1077 0.0030 0.0000 -0.0916 0.0002 0.0000 0.3046 0.0116 0.0000 0.8355 -0.0783 -0.0138 0.0017 0.0672 -0.0092 0.1009 ( 67.67%) 0.8226* O 16 s( 23.46%)p 3.23( 75.77%)d 0.03( 0.76%) 0.0000 0.4834 -0.0315 0.0005 -0.0035 0.0032 -0.0699 -0.0019 -0.8675 -0.0166 -0.0015 -0.0021 0.0211 -0.0007 0.0848 45. (1.99088) BD ( 1) S 15-Cl 17 ( 42.16%) 0.6493* S 15 s( 7.10%)p12.86( 91.32%)d 0.22( 1.58%) 0.0000 0.0000 0.2629 -0.0427 -0.0049 0.0000 0.5213 -0.0386 0.0000 0.7282 0.0103 0.0000 -0.3285 0.0404 0.0777 -0.0625 -0.0694 -0.0071 -0.0314 ( 57.84%) 0.7605*Cl 17 s( 7.66%)p11.98( 91.75%)d 0.08( 0.59%) 0.0000 0.0000 0.2762 -0.0177 -0.0035 0.0000 -0.6254 0.0201 0.0000 -0.5618 0.0168 0.0000 0.4578 -0.0229 0.0494 -0.0431 -0.0384 0.0068 -0.0104 ---------------- non-Lewis ---------------------------------------------------- 46. (0.01113) BD*( 1) C 1- C 2 ( 52.24%) 0.7227* C 1 s( 27.41%)p 2.65( 72.52%)d 0.00( 0.07%) 0.0000 -0.5233 0.0157 -0.0024 0.3344 -0.0009 0.7829 0.0197 0.0110 -0.0038 -0.0164 0.0002 -0.0007 0.0167 0.0137 ( 47.76%) -0.6911* C 2 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) 0.0000 -0.5590 0.0106 0.0019 -0.3572 -0.0075 -0.7474 0.0011 0.0249 -0.0074 -0.0172 -0.0002 0.0041 0.0098 0.0117 47. (0.00517) BD*( 1) C 1- H 19 ( 37.22%) 0.6100* C 1 s( 24.48%)p 3.08( 75.43%)d 0.00( 0.09%) 0.0000 -0.4948 -0.0022 0.0007 -0.8295 0.0060 0.0281 -0.0218 -0.2547 0.0032 0.0052 -0.0155 0.0011 -0.0214 0.0112 ( 62.78%) -0.7924* H 19 s(100.00%) -1.0000 -0.0006 48. (0.00652) BD*( 1) C 1- H 20 ( 36.80%) 0.6066* C 1 s( 24.51%)p 3.08( 75.40%)d 0.00( 0.08%) 0.0000 -0.4951 -0.0048 0.0006 0.0407 -0.0117 -0.3586 -0.0152 0.7895 -0.0109 0.0011 -0.0045 0.0157 0.0040 -0.0232 ( 63.20%) -0.7950* H 20 s(100.00%) -1.0000 -0.0012 49. (0.00426) BD*( 1) C 1- H 21 ( 36.40%) 0.6033* C 1 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0000 -0.4857 -0.0047 0.0008 0.4436 -0.0155 -0.5055 -0.0134 -0.5572 0.0065 0.0128 0.0200 -0.0163 -0.0023 -0.0042 ( 63.60%) -0.7975* H 21 s(100.00%) -1.0000 0.0001 50. (0.01968) BD*( 1) C 2- C 3 ( 48.17%) 0.6940* C 2 s( 31.10%)p 2.21( 68.84%)d 0.00( 0.05%) 0.0000 0.5577 -0.0033 -0.0019 -0.7782 0.0034 -0.0548 0.0038 -0.2825 0.0083 0.0058 0.0151 0.0014 0.0158 -0.0055 ( 51.83%) -0.7199* C 3 s( 25.96%)p 2.85( 73.97%)d 0.00( 0.07%) 0.0000 0.5093 -0.0133 -0.0017 0.8257 0.0086 0.0065 0.0050 0.2403 0.0061 -0.0008 0.0121 0.0008 0.0214 -0.0102 51. (0.08108) BD*( 1) C 2- O 13 ( 74.79%) 0.8648* C 2 s( 12.27%)p 7.13( 87.49%)d 0.02( 0.24%) 0.0000 0.3496 -0.0221 0.0048 0.5017 0.0141 -0.5206 -0.0060 -0.5931 -0.0120 -0.0274 -0.0266 0.0312 -0.0022 0.0005 ( 25.21%) -0.5021* O 13 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5965 0.0051 0.0030 -0.3115 0.0036 0.3757 0.0016 0.6367 0.0009 -0.0079 -0.0183 0.0096 0.0092 0.0065 52. (0.02419) BD*( 1) C 2- H 18 ( 36.69%) 0.6057* C 2 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.10%) 0.0000 -0.5041 -0.0198 -0.0019 -0.1170 0.0052 0.4074 -0.0130 -0.7514 0.0054 0.0033 -0.0075 0.0249 0.0059 -0.0180 ( 63.31%) -0.7957* H 18 s(100.00%) -1.0000 -0.0052 53. (0.01446) BD*( 1) C 3- C 4 ( 48.75%) 0.6982* C 3 s( 28.30%)p 2.53( 71.65%)d 0.00( 0.05%) 0.0000 0.5319 -0.0090 -0.0022 -0.3133 -0.0082 -0.7858 0.0020 -0.0288 -0.0012 0.0099 -0.0007 0.0006 -0.0155 -0.0118 ( 51.25%) -0.7159* C 4 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.06%) 0.0000 0.5150 -0.0098 -0.0014 0.3508 -0.0044 0.7813 0.0111 0.0203 0.0002 0.0164 0.0000 0.0003 -0.0119 -0.0122 54. (0.01233) BD*( 1) C 3- H 11 ( 36.04%) 0.6003* C 3 s( 22.44%)p 3.45( 77.47%)d 0.00( 0.09%) 0.0000 -0.4736 -0.0080 -0.0017 0.4618 0.0043 -0.4836 -0.0021 -0.5720 0.0186 0.0118 0.0150 -0.0208 0.0027 -0.0072 ( 63.96%) -0.7998* H 11 s(100.00%) -1.0000 -0.0024 55. (0.01421) BD*( 1) C 3- H 12 ( 36.69%) 0.6057* C 3 s( 23.33%)p 3.28( 76.59%)d 0.00( 0.08%) 0.0000 -0.4829 -0.0091 -0.0017 0.0725 0.0150 -0.3843 -0.0058 0.7827 -0.0103 0.0006 -0.0008 0.0207 0.0044 -0.0200 ( 63.31%) -0.7957* H 12 s(100.00%) -1.0000 -0.0033 56. (0.00530) BD*( 1) C 4- C 5 ( 47.37%) 0.6883* C 4 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0000 -0.5322 0.0121 0.0013 0.8259 -0.0003 -0.0249 0.0117 0.1824 -0.0016 0.0027 -0.0084 0.0001 -0.0158 0.0085 ( 52.63%) -0.7254* C 5 s( 27.41%)p 2.65( 72.53%)d 0.00( 0.06%) 0.0000 -0.5233 0.0156 -0.0019 -0.8322 -0.0137 0.0154 0.0119 -0.1795 -0.0048 0.0001 -0.0085 0.0000 -0.0200 0.0105 57. (0.01614) BD*( 1) C 4- H 9 ( 39.74%) 0.6304* C 4 s( 21.98%)p 3.55( 77.92%)d 0.00( 0.10%) 0.0000 -0.4687 -0.0095 -0.0012 -0.4215 0.0164 0.4818 0.0148 0.6074 -0.0082 0.0136 0.0189 -0.0198 0.0010 -0.0061 ( 60.26%) -0.7763* H 9 s(100.00%) -1.0000 -0.0027 58. (0.01392) BD*( 1) C 4- H 10 ( 37.38%) 0.6114* C 4 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 -0.4811 -0.0097 -0.0012 -0.1275 0.0068 0.3939 0.0107 -0.7720 0.0100 0.0039 -0.0088 0.0196 0.0042 -0.0195 ( 62.62%) -0.7913* H 10 s(100.00%) -1.0000 -0.0028 59. (0.00386) BD*( 1) C 5- H 6 ( 37.15%) 0.6095* C 5 s( 24.40%)p 3.10( 75.52%)d 0.00( 0.08%) 0.0000 -0.4939 -0.0017 0.0007 0.3194 0.0108 0.8076 -0.0129 0.0253 0.0028 -0.0151 -0.0006 -0.0009 0.0194 0.0147 ( 62.85%) -0.7928* H 6 s(100.00%) -1.0000 -0.0002 60. (0.00624) BD*( 1) C 5- H 7 ( 37.66%) 0.6137* C 5 s( 24.08%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4907 -0.0053 0.0004 0.4306 0.0157 -0.4512 0.0083 -0.6074 0.0099 0.0122 0.0160 -0.0196 0.0013 -0.0077 ( 62.34%) -0.7895* H 7 s(100.00%) -1.0000 -0.0008 61. (0.00634) BD*( 1) C 5- H 8 ( 37.77%) 0.6146* C 5 s( 24.11%)p 3.14( 75.80%)d 0.00( 0.09%) 0.0000 -0.4910 -0.0052 0.0004 0.1345 0.0191 -0.3775 0.0067 0.7726 -0.0028 0.0023 -0.0050 0.0203 0.0040 -0.0199 ( 62.23%) -0.7888* H 8 s(100.00%) -1.0000 -0.0008 62. (0.01971) BD*( 1) O 13- H 14 ( 21.98%) 0.4688* O 13 s( 25.56%)p 2.91( 74.28%)d 0.01( 0.16%) 0.0000 -0.5053 0.0170 0.0002 0.4504 0.0003 0.6720 0.0153 0.2961 0.0210 -0.0310 -0.0072 -0.0107 0.0058 0.0203 ( 78.02%) -0.8833* H 14 s(100.00%) -1.0000 -0.0094 63. (0.41915) BD*( 1) S 15- O 16 ( 73.38%) 0.8566* S 15 s( 0.60%)p99.99( 96.76%)d 4.41( 2.64%) 0.0000 0.0000 0.0715 0.0298 -0.0002 0.0000 -0.8340 -0.0156 0.0000 0.4387 -0.0021 0.0000 -0.2815 0.0067 -0.0255 -0.1408 0.0574 -0.0254 -0.0450 ( 26.62%) -0.5160* O 16 s( 0.36%)p99.99( 99.18%)d 1.25( 0.46%) 0.0000 -0.0600 0.0065 0.0010 -0.8704 0.0008 0.4789 -0.0013 -0.0691 0.0003 0.0115 0.0578 -0.0318 0.0047 0.0065 64. (0.06191) BD*( 2) S 15- O 16 ( 67.67%) 0.8226* S 15 s( 17.96%)p 4.48( 80.54%)d 0.08( 1.50%) 0.0000 0.0000 0.4099 -0.1077 0.0030 0.0000 -0.0916 0.0002 0.0000 0.3046 0.0116 0.0000 0.8355 -0.0783 -0.0138 0.0017 0.0672 -0.0092 0.1009 ( 32.33%) -0.5686* O 16 s( 23.46%)p 3.23( 75.77%)d 0.03( 0.76%) 0.0000 0.4834 -0.0315 0.0005 -0.0035 0.0032 -0.0699 -0.0019 -0.8675 -0.0166 -0.0015 -0.0021 0.0211 -0.0007 0.0848 65. (0.22087) BD*( 1) S 15-Cl 17 ( 57.84%) 0.7605* S 15 s( 7.10%)p12.86( 91.32%)d 0.22( 1.58%) 0.0000 0.0000 0.2629 -0.0427 -0.0049 0.0000 0.5213 -0.0386 0.0000 0.7282 0.0103 0.0000 -0.3285 0.0404 0.0777 -0.0625 -0.0694 -0.0071 -0.0314 ( 42.16%) -0.6493*Cl 17 s( 7.66%)p11.98( 91.75%)d 0.08( 0.59%) 0.0000 0.0000 0.2762 -0.0177 -0.0035 0.0000 -0.6254 0.0201 0.0000 -0.5618 0.0168 0.0000 0.4578 -0.0229 0.0494 -0.0431 -0.0384 0.0068 -0.0104 66. (0.00288) RY ( 1) C 1 s( 0.71%)p99.99( 93.25%)d 8.54( 6.04%) 0.0000 -0.0065 0.0835 0.0082 0.0159 0.6611 -0.0049 -0.1501 0.0154 0.6873 -0.0738 -0.0636 -0.1358 -0.1590 0.0849 67. (0.00172) RY ( 2) C 1 s( 0.51%)p99.99( 94.89%)d 9.09( 4.60%) 0.0000 -0.0006 0.0710 -0.0050 -0.0172 -0.6077 -0.0021 0.3797 0.0109 0.6596 0.1045 0.0265 -0.1580 0.0932 0.0277 68. (0.00025) RY ( 3) C 1 s( 41.81%)p 1.23( 51.33%)d 0.16( 6.86%) 0.0000 -0.0098 0.6428 0.0686 -0.0081 0.2518 -0.0253 0.6483 -0.0028 -0.1703 0.1104 0.0564 0.1329 -0.1790 -0.0595 69. (0.00024) RY ( 4) C 1 s( 47.24%)p 0.92( 43.51%)d 0.20( 9.25%) 0.0000 0.0132 0.6481 0.2286 0.0031 -0.2289 0.0188 -0.6173 0.0018 0.0343 0.1984 0.0783 -0.0832 -0.0277 -0.1984 70. (0.00005) RY ( 5) C 1 s( 1.87%)p 3.92( 7.34%)d48.54( 90.79%) 71. (0.00002) RY ( 6) C 1 s( 2.45%)p 0.83( 2.03%)d39.05( 95.52%) 72. (0.00002) RY ( 7) C 1 s( 44.85%)p 0.04( 1.62%)d 1.19( 53.52%) 73. (0.00001) RY ( 8) C 1 s( 5.51%)p 0.19( 1.05%)d16.96( 93.44%) 74. (0.00000) RY ( 9) C 1 s( 29.63%)p 0.09( 2.57%)d 2.29( 67.81%) 75. (0.00000) RY (10) C 1 s( 25.44%)p 0.11( 2.74%)d 2.82( 71.83%) 76. (0.00355) RY ( 1) C 2 s( 8.13%)p10.94( 89.00%)d 0.35( 2.87%) 0.0000 0.0075 0.2850 0.0069 0.0103 -0.9098 0.0020 0.2476 -0.0289 0.0030 0.0668 -0.0278 -0.0756 -0.0197 0.1318 77. (0.00287) RY ( 2) C 2 s( 2.34%)p35.18( 82.38%)d 6.52( 15.28%) 0.0000 -0.0023 0.1453 -0.0480 -0.0035 0.1885 0.0138 0.3380 -0.0212 -0.8206 -0.0400 0.1146 -0.2645 -0.0693 0.2515 78. (0.00177) RY ( 3) C 2 s( 5.67%)p12.36( 70.11%)d 4.27( 24.22%) 0.0000 -0.0041 0.2382 -0.0029 -0.0003 0.2277 0.0131 0.7319 0.0001 0.3367 -0.4400 -0.1564 0.0944 0.1043 -0.0657 79. (0.00099) RY ( 4) C 2 s( 6.33%)p 2.36( 14.91%)d12.45( 78.77%) 0.0000 -0.0050 0.2499 -0.0285 0.0321 0.1838 -0.0252 0.1590 -0.0348 0.2952 0.5698 0.3759 -0.4553 0.3382 -0.0054 80. (0.00060) RY ( 5) C 2 s( 6.00%)p 1.48( 8.87%)d14.20( 85.13%) 0.0000 0.0042 0.2346 0.0702 -0.0063 0.0672 0.0153 -0.2894 -0.0004 -0.0150 -0.0826 -0.6484 -0.2305 0.5019 0.3448 81. (0.00036) RY ( 6) C 2 s( 0.91%)p 0.87( 0.79%)d99.99( 98.31%) 0.0000 0.0013 0.0779 -0.0547 0.0049 0.0567 0.0087 0.0589 0.0134 -0.0299 0.2208 0.2141 0.7332 0.2923 0.5152 82. (0.00027) RY ( 7) C 2 s( 15.91%)p 0.99( 15.75%)d 4.29( 68.34%) 0.0000 0.0010 0.3512 0.1893 -0.0009 0.1136 0.0077 -0.2564 -0.0247 0.2797 -0.2892 0.2765 -0.1708 -0.4722 0.5207 83. (0.00017) RY ( 8) C 2 s( 51.43%)p 0.08( 3.93%)d 0.87( 44.63%) 0.0000 0.0041 0.6526 -0.2973 -0.0057 0.1479 -0.0079 -0.1100 -0.0036 -0.0726 0.3074 -0.2854 0.2425 -0.3517 -0.2966 84. (0.00013) RY ( 9) C 2 s( 14.45%)p 0.89( 12.91%)d 5.03( 72.64%) 0.0000 0.0046 0.3756 -0.0583 0.0139 -0.0820 0.0081 -0.3100 0.0008 -0.1615 -0.4635 0.4398 0.0711 0.4303 -0.3577 85. (0.00001) RY (10) C 2 s( 88.74%)p 0.02( 1.89%)d 0.11( 9.36%) 86. (0.00339) RY ( 1) C 3 s( 1.81%)p50.37( 91.15%)d 3.89( 7.04%) 0.0000 0.0008 0.1345 -0.0026 -0.0026 -0.4658 -0.0018 -0.5087 0.0237 0.6596 -0.0659 0.0924 -0.2039 0.0312 0.1225 87. (0.00208) RY ( 2) C 3 s( 1.65%)p53.21( 88.03%)d 6.24( 10.32%) 0.0000 0.0033 0.1281 -0.0117 -0.0095 0.5602 0.0022 0.4110 0.0143 0.6303 0.0293 -0.0361 -0.2048 -0.2351 0.0615 88. (0.00175) RY ( 3) C 3 s( 18.89%)p 3.57( 67.47%)d 0.72( 13.64%) 0.0000 0.0099 0.4325 -0.0421 0.0091 0.5225 -0.0098 -0.6061 -0.0112 -0.1846 -0.3146 -0.1113 0.0630 -0.1380 0.0450 89. (0.00041) RY ( 4) C 3 s( 71.54%)p 0.29( 20.97%)d 0.10( 7.49%) 0.0000 -0.0025 0.8396 -0.1018 0.0143 -0.3016 -0.0107 0.3382 0.0028 -0.0635 0.0629 0.1435 0.2182 -0.0463 -0.0243 90. (0.00017) RY ( 5) C 3 s( 6.05%)p 0.08( 0.47%)d15.46( 93.48%) 0.0000 0.0023 0.2123 -0.1240 -0.0077 0.0357 0.0028 -0.0370 0.0034 -0.0442 0.2895 -0.5013 -0.4828 0.4528 -0.4018 91. (0.00010) RY ( 6) C 3 s( 13.71%)p 0.95( 13.06%)d 5.34( 73.23%) 92. (0.00003) RY ( 7) C 3 s( 1.78%)p 5.41( 9.65%)d49.66( 88.57%) 93. (0.00002) RY ( 8) C 3 s( 0.39%)p15.34( 5.95%)d99.99( 93.66%) 94. (0.00001) RY ( 9) C 3 s( 39.82%)p 0.06( 2.41%)d 1.45( 57.77%) 95. (0.00000) RY (10) C 3 s( 44.33%)p 0.03( 1.16%)d 1.23( 54.51%) 96. (0.00278) RY ( 1) C 4 s( 0.34%)p99.99( 86.89%)d37.06( 12.76%) 0.0000 0.0009 0.0582 -0.0072 0.0036 0.0881 0.0003 -0.0273 -0.0252 -0.9272 0.0542 0.1612 -0.2937 -0.0381 0.1049 97. (0.00211) RY ( 2) C 4 s( 7.72%)p11.11( 85.78%)d 0.84( 6.50%) 0.0000 -0.0097 0.2752 -0.0374 -0.0167 -0.9094 0.0115 0.1491 0.0030 -0.0903 -0.1726 -0.1101 -0.0137 -0.1507 0.0153 98. (0.00065) RY ( 3) C 4 s( 10.03%)p 5.44( 54.56%)d 3.53( 35.41%) 0.0000 0.0122 0.3123 -0.0513 -0.0030 0.2961 0.0045 0.6755 -0.0050 0.0404 -0.5612 0.0728 -0.0472 0.0515 0.1701 99. (0.00024) RY ( 4) C 4 s( 0.72%)p 5.22( 3.76%)d99.99( 95.52%) 0.0000 -0.0012 -0.0344 0.0775 -0.0007 0.0812 0.0106 -0.1602 0.0091 -0.0716 -0.2885 -0.8139 -0.3396 0.2515 -0.1758 100. (0.00021) RY ( 5) C 4 s( 8.00%)p 3.54( 28.31%)d 7.96( 63.69%) 0.0000 -0.0081 -0.1292 0.2515 -0.0005 0.0123 0.0259 -0.5286 -0.0027 0.0527 -0.6175 0.1737 0.0055 -0.3080 0.3612 101. (0.00008) RY ( 6) C 4 s( 21.49%)p 0.70( 15.14%)d 2.95( 63.38%) 102. (0.00003) RY ( 7) C 4 s( 55.95%)p 0.24( 13.63%)d 0.54( 30.43%) 103. (0.00001) RY ( 8) C 4 s( 52.67%)p 0.10( 5.14%)d 0.80( 42.19%) 104. (0.00000) RY ( 9) C 4 s( 34.31%)p 0.20( 6.75%)d 1.72( 58.94%) 105. (0.00000) RY (10) C 4 s( 8.77%)p 0.04( 0.34%)d10.36( 90.89%) 106. (0.00232) RY ( 1) C 5 s( 1.47%)p61.18( 90.12%)d 5.71( 8.41%) 0.0000 -0.0092 0.1201 0.0151 -0.0025 -0.1877 -0.0243 -0.9302 -0.0002 -0.0085 -0.2728 -0.0131 -0.0446 0.0424 0.0758 107. (0.00190) RY ( 2) C 5 s( 0.03%)p99.99( 88.53%)d99.99( 11.44%) 0.0000 -0.0007 0.0150 0.0052 -0.0044 -0.2092 0.0008 0.0325 0.0178 0.9166 0.0485 0.2714 -0.1442 -0.0496 0.1232 108. (0.00016) RY ( 3) C 5 s( 5.53%)p16.88( 93.41%)d 0.19( 1.06%) 0.0000 0.0128 -0.0878 0.2179 -0.0290 0.9114 0.0042 -0.2098 -0.0084 0.2416 0.0347 -0.0420 0.0194 0.0289 -0.0803 109. (0.00011) RY ( 4) C 5 s( 81.48%)p 0.00( 0.11%)d 0.23( 18.41%) 0.0000 0.0019 0.8365 0.3392 0.0065 -0.0231 0.0039 0.0192 0.0005 -0.0135 0.3187 0.0616 0.0736 0.2303 -0.1422 110. (0.00001) RY ( 5) C 5 s( 0.00%)p 1.00( 2.59%)d37.59( 97.41%) 111. (0.00000) RY ( 6) C 5 s( 26.32%)p 0.37( 9.75%)d 2.43( 63.93%) 112. (0.00000) RY ( 7) C 5 s( 14.29%)p 0.22( 3.11%)d 5.78( 82.60%) 113. (0.00000) RY ( 8) C 5 s( 34.87%)p 0.23( 8.09%)d 1.64( 57.04%) 114. (0.00000) RY ( 9) C 5 s( 21.06%)p 0.08( 1.67%)d 3.67( 77.27%) 115. (0.00000) RY (10) C 5 s( 14.95%)p 0.20( 2.93%)d 5.49( 82.12%) 116. (0.00057) RY ( 1) H 6 s(100.00%) -0.0002 1.0000 117. (0.00075) RY ( 1) H 7 s(100.00%) -0.0008 1.0000 118. (0.00080) RY ( 1) H 8 s(100.00%) -0.0008 1.0000 119. (0.00166) RY ( 1) H 9 s(100.00%) -0.0027 1.0000 120. (0.00159) RY ( 1) H 10 s(100.00%) -0.0028 1.0000 121. (0.00124) RY ( 1) H 11 s(100.00%) -0.0024 1.0000 122. (0.00166) RY ( 1) H 12 s(100.00%) -0.0033 1.0000 123. (0.00268) RY ( 1) O 13 s( 28.21%)p 2.40( 67.74%)d 0.14( 4.05%) 0.0000 0.0013 0.5307 0.0203 -0.0257 -0.7972 -0.0017 0.1747 -0.0152 0.1026 -0.1377 -0.0669 -0.0931 0.0398 -0.0826 124. (0.00188) RY ( 2) O 13 s( 14.50%)p 5.01( 72.55%)d 0.89( 12.95%) 0.0000 0.0079 0.3804 -0.0122 0.0075 0.1067 -0.0051 -0.7454 -0.0061 0.3980 0.1710 -0.0913 -0.1002 0.0869 0.2727 125. (0.00095) RY ( 3) O 13 s( 33.55%)p 1.90( 63.88%)d 0.08( 2.57%) 0.0000 -0.0076 0.5734 -0.0817 -0.0038 0.2850 0.0058 -0.1092 0.0003 -0.7387 -0.0855 0.0860 -0.0648 0.0143 -0.0809 126. (0.00059) RY ( 4) O 13 s( 15.63%)p 2.17( 33.92%)d 3.23( 50.45%) 0.0000 0.0063 0.3951 -0.0138 -0.0106 0.2728 -0.0014 0.4359 -0.0086 0.2731 0.2365 0.0503 0.1704 -0.5935 0.2545 127. (0.00014) RY ( 5) O 13 s( 20.45%)p 0.60( 12.21%)d 3.29( 67.34%) 0.0000 -0.0003 -0.1637 0.4216 -0.0158 -0.2271 0.0070 -0.1821 0.0059 -0.1923 -0.1637 0.5663 -0.1484 -0.3094 0.4563 128. (0.00006) RY ( 6) O 13 s( 3.00%)p 9.12( 27.38%)d23.19( 69.62%) 129. (0.00003) RY ( 7) O 13 s( 78.16%)p 0.07( 5.74%)d 0.21( 16.10%) 130. (0.00003) RY ( 8) O 13 s( 1.98%)p 1.46( 2.90%)d48.03( 95.12%) 131. (0.00003) RY ( 9) O 13 s( 4.21%)p 2.93( 12.33%)d19.85( 83.47%) 132. (0.00002) RY (10) O 13 s( 0.31%)p 5.40( 1.70%)d99.99( 97.99%) 133. (0.00196) RY ( 1) H 14 s(100.00%) -0.0094 1.0000 134. (0.04063) RY ( 1) S 15 s( 5.36%)p 0.98( 5.26%)d16.68( 89.38%) 0.0000 0.0000 0.0184 0.2305 0.0118 0.0000 0.0215 0.1316 0.0000 0.1085 -0.0800 0.0000 -0.0595 -0.1145 -0.2135 0.7050 0.5624 -0.1121 -0.1498 135. (0.02801) RY ( 2) S 15 s( 2.06%)p 3.34( 6.88%)d44.25( 91.06%) 0.0000 0.0000 -0.0242 0.1409 0.0120 0.0000 0.1298 0.0594 0.0000 -0.0587 -0.1511 0.0000 0.0160 -0.1480 0.0500 -0.6552 0.6747 -0.0869 -0.1265 136. (0.01726) RY ( 3) S 15 s( 11.24%)p 3.37( 37.91%)d 4.52( 50.85%) 0.0000 0.0000 0.0351 0.3330 -0.0155 0.0000 -0.0162 -0.0634 0.0000 0.0001 -0.0738 0.0000 0.1710 0.5832 0.2359 0.0065 -0.0817 0.0489 -0.6661 137. (0.00699) RY ( 4) S 15 s( 9.21%)p 0.90( 8.29%)d 8.96( 82.50%) 0.0000 0.0000 -0.0005 0.3031 0.0149 0.0000 -0.0075 -0.2684 0.0000 -0.0179 0.0487 0.0000 0.0222 -0.0873 0.2944 0.0313 -0.1182 -0.8356 0.1585 138. (0.00208) RY ( 5) S 15 s( 9.58%)p 4.40( 42.13%)d 5.04( 48.29%) 0.0000 0.0000 0.0158 0.3040 -0.0559 0.0000 0.0194 -0.0262 0.0000 0.0194 -0.0023 0.0000 -0.0062 0.6479 -0.1909 -0.0461 0.1789 0.0757 0.6377 139. (0.00096) RY ( 6) S 15 s( 19.71%)p 1.03( 20.28%)d 3.05( 60.01%) 0.0000 0.0000 0.0266 0.4421 -0.0299 0.0000 0.0540 0.4047 0.0000 0.0388 0.0998 0.0000 0.0530 -0.1477 -0.6293 -0.2061 -0.3442 -0.1557 -0.1375 140. (0.00070) RY ( 7) S 15 s( 4.57%)p15.72( 71.90%)d 5.14( 23.52%) 0.0000 0.0000 0.0177 0.2068 -0.0517 0.0000 -0.0187 0.4362 0.0000 -0.0004 0.7236 0.0000 -0.0085 -0.0687 0.4463 0.0228 0.0931 0.1433 0.0794 141. (0.00023) RY ( 8) S 15 s( 11.80%)p 6.24( 73.62%)d 1.24( 14.58%) 0.0000 0.0000 0.0067 0.3418 0.0336 0.0000 0.0241 -0.7306 0.0000 0.0016 0.3804 0.0000 0.0191 -0.2383 -0.1931 -0.0241 0.0422 0.3208 -0.0567 142. (0.00012) RY ( 9) S 15 s( 26.39%)p 1.52( 40.08%)d 1.27( 33.53%) 0.0000 0.0000 -0.0013 0.5075 -0.0794 0.0000 -0.0228 0.0921 0.0000 0.0477 -0.5323 0.0000 0.0231 -0.3250 0.3644 0.0566 -0.1835 0.3512 0.2056 143. (0.00000) RY (10) S 15 s( 98.95%)p 0.01( 0.52%)d 0.01( 0.52%) 144. (0.00201) RY ( 1) O 16 s( 15.37%)p 5.48( 84.29%)d 0.02( 0.34%) 0.0000 0.0046 0.3548 0.1667 -0.0051 -0.4254 -0.0153 -0.7781 -0.0181 0.2364 -0.0272 -0.0149 -0.0046 0.0039 -0.0486 145. (0.00084) RY ( 2) O 16 s( 79.26%)p 0.17( 13.41%)d 0.09( 7.33%) 0.0000 -0.0014 0.8688 -0.1944 0.0051 0.3289 0.0042 0.1602 -0.0104 -0.0113 -0.0374 0.0370 0.2036 -0.0301 0.1680 146. (0.00053) RY ( 3) O 16 s( 4.10%)p22.58( 92.57%)d 0.81( 3.33%) 0.0000 0.0003 0.1887 -0.0734 0.0054 -0.8251 -0.0042 0.4804 0.0000 -0.1186 -0.0849 0.1017 -0.0503 -0.0612 0.0973 147. (0.00013) RY ( 4) O 16 s( 2.14%)p 3.25( 6.96%)d42.42( 90.90%) 0.0000 0.0243 0.1072 -0.0967 0.0170 0.0182 0.0026 0.1379 -0.0841 0.2071 -0.0949 0.2721 0.0047 0.0183 -0.9086 148. (0.00007) RY ( 5) O 16 s( 11.50%)p 0.45( 5.15%)d 7.25( 83.35%) 149. (0.00003) RY ( 6) O 16 s( 17.57%)p 0.86( 15.13%)d 3.83( 67.30%) 150. (0.00001) RY ( 7) O 16 s( 20.57%)p 0.29( 6.06%)d 3.57( 73.37%) 151. (0.00001) RY ( 8) O 16 s( 9.05%)p 7.85( 71.06%)d 2.20( 19.88%) 152. (0.00000) RY ( 9) O 16 s( 4.04%)p 0.92( 3.71%)d22.83( 92.25%) 153. (0.00000) RY (10) O 16 s( 36.35%)p 0.09( 3.38%)d 1.66( 60.27%) 154. (0.00237) RY ( 1)Cl 17 s( 36.24%)p 1.04( 37.59%)d 0.72( 26.17%) 0.0000 0.0000 0.0114 0.6005 -0.0418 0.0000 -0.0376 -0.3435 0.0000 -0.0351 -0.5020 0.0000 0.0339 -0.0455 -0.3104 0.2807 0.2793 0.0827 -0.0408 155. (0.00103) RY ( 2)Cl 17 s( 6.20%)p 5.21( 32.30%)d 9.92( 61.50%) 0.0000 0.0000 -0.0013 0.2490 0.0001 0.0000 -0.0072 -0.2764 0.0000 0.0089 0.2963 0.0000 0.0111 0.3983 0.3630 0.2824 -0.0783 -0.4768 -0.4122 156. (0.00070) RY ( 3)Cl 17 s( 0.00%)p 1.00( 57.30%)d 0.75( 42.69%) 0.0000 0.0000 0.0009 0.0002 0.0060 0.0000 -0.0102 -0.5149 0.0000 0.0020 0.2878 0.0000 -0.0087 -0.4742 -0.2351 0.0223 -0.3151 -0.3594 0.3778 157. (0.00017) RY ( 4)Cl 17 s( 1.97%)p19.03( 37.50%)d30.72( 60.52%) 0.0000 0.0000 -0.0028 0.1317 -0.0486 0.0000 -0.0170 0.2590 0.0000 0.0120 -0.4826 0.0000 -0.0156 0.2729 0.0880 -0.2493 -0.2184 -0.5594 0.4180 158. (0.00006) RY ( 5)Cl 17 s( 1.05%)p49.20( 51.76%)d44.86( 47.19%) 159. (0.00002) RY ( 6)Cl 17 s( 24.67%)p 0.62( 15.36%)d 2.43( 59.97%) 160. (0.00001) RY ( 7)Cl 17 s( 12.76%)p 2.21( 28.26%)d 4.62( 58.98%) 161. (0.00001) RY ( 8)Cl 17 s( 15.04%)p 0.70( 10.50%)d 4.95( 74.46%) 162. (0.00000) RY ( 9)Cl 17 s( 8.35%)p 3.48( 29.07%)d 7.50( 62.58%) 163. (0.00000) RY (10)Cl 17 s( 93.72%)p 0.01( 1.12%)d 0.06( 5.16%) 164. (0.00258) RY ( 1) H 18 s(100.00%) -0.0052 1.0000 165. (0.00144) RY ( 1) H 19 s(100.00%) -0.0006 1.0000 166. (0.00092) RY ( 1) H 20 s(100.00%) -0.0012 1.0000 167. (0.00040) RY ( 1) H 21 s(100.00%) 0.0001 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 18. LP ( 1) O 13 -- -- 136.4 50.0 -- -- -- -- 19. LP ( 2) O 13 -- -- 66.1 327.5 -- -- -- -- 21. LP ( 1) O 16 -- -- 24.1 85.9 -- -- -- -- 22. LP ( 2) O 16 -- -- 83.9 240.3 -- -- -- -- 24. LP ( 2)Cl 17 -- -- 142.3 260.8 -- -- -- -- 25. LP ( 3)Cl 17 -- -- 68.0 319.6 -- -- -- -- 26. BD ( 1) C 1- C 2 90.0 245.7 90.2 247.2 1.5 91.6 64.0 2.3 30. BD ( 1) C 2- C 3 107.7 182.8 109.8 183.5 2.2 73.2 1.0 1.9 31. BD ( 1) C 2- O 13 130.2 313.7 129.1 313.9 1.1 38.6 131.5 11.3 33. BD ( 1) C 3- C 4 91.6 246.5 91.5 248.3 1.8 -- -- -- 37. BD ( 1) C 4- H 9 133.7 308.3 133.7 309.8 1.1 -- -- -- 42. BD ( 1) O 13- H 14 110.2 230.0 110.2 235.6 5.3 -- -- -- 43. BD ( 1) S 15- O 16 11.9 99.2 59.0 336.2 65.9 87.7 331.0 85.0 44. BD ( 2) S 15- O 16 11.9 99.2 26.7 103.9 14.8 174.5 272.5 6.5 45. BD ( 1) S 15-Cl 17 118.1 44.1 115.0 50.9 6.8 60.8 221.7 2.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 16:- S 15-: O 13 56.5/43.5 4.0619 43 19 60 61 19 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(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 18. LP ( 1) O 13 46. BD*( 1) C 1- C 2 1.08 0.93 0.028 18. LP ( 1) O 13 52. BD*( 1) C 2- H 18 1.27 1.00 0.032 18. LP ( 1) O 13 76. RY ( 1) C 2 0.51 1.34 0.023 19. LP ( 2) O 13 50. BD*( 1) C 2- C 3 1.91 0.83 0.036 19. LP ( 2) O 13 51. BD*( 1) C 2- O 13 7.34 0.58 0.058 19. LP ( 2) O 13 52. BD*( 1) C 2- H 18 1.44 0.91 0.032 19. LP ( 2) O 13 62. BD*( 1) O 13- H 14 1.42 0.80 0.030 26. BD ( 1) C 1- C 2 50. BD*( 1) C 2- C 3 0.65 0.93 0.022 26. BD ( 1) C 1- C 2 53. BD*( 1) C 3- C 4 1.76 0.95 0.036 26. BD ( 1) C 1- C 2 62. BD*( 1) O 13- H 14 0.83 0.90 0.024 26. BD ( 1) C 1- C 2 86. RY ( 1) C 3 0.86 1.54 0.033 26. BD ( 1) C 1- C 2 124. RY ( 2) O 13 0.71 1.68 0.031 27. BD ( 1) C 1- H 19 50. BD*( 1) C 2- C 3 3.07 0.84 0.045 27. BD ( 1) C 1- H 19 51. BD*( 1) C 2- O 13 0.79 0.59 0.019 28. BD ( 1) C 1- H 20 51. BD*( 1) C 2- O 13 0.79 0.59 0.019 28. BD ( 1) C 1- H 20 52. BD*( 1) C 2- H 18 2.69 0.91 0.044 29. BD ( 1) C 1- H 21 51. BD*( 1) C 2- O 13 7.15 0.59 0.058 30. BD ( 1) C 2- C 3 46. BD*( 1) C 1- C 2 0.56 0.94 0.020 30. BD ( 1) C 2- C 3 47. BD*( 1) C 1- H 19 1.23 1.02 0.032 30. BD ( 1) C 2- C 3 56. BD*( 1) C 4- C 5 1.31 0.97 0.032 30. BD ( 1) C 2- C 3 66. RY ( 1) C 1 1.26 1.38 0.037 30. BD ( 1) C 2- C 3 97. RY ( 2) C 4 1.03 1.43 0.034 31. BD ( 1) C 2- O 13 49. BD*( 1) C 1- H 21 1.11 1.23 0.033 31. BD ( 1) C 2- O 13 54. BD*( 1) C 3- H 11 0.88 1.22 0.029 32. BD ( 1) C 2- H 18 48. BD*( 1) C 1- H 20 2.26 0.98 0.042 32. BD ( 1) C 2- H 18 55. BD*( 1) C 3- H 12 2.23 0.97 0.042 32. BD ( 1) C 2- H 18 66. RY ( 1) C 1 0.72 1.34 0.028 32. BD ( 1) C 2- H 18 86. RY ( 1) C 3 1.03 1.49 0.035 33. BD ( 1) C 3- C 4 46. BD*( 1) C 1- C 2 1.80 0.90 0.036 33. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 11 0.67 0.97 0.023 33. BD ( 1) C 3- C 4 59. BD*( 1) C 5- H 6 1.13 1.02 0.030 33. BD ( 1) C 3- C 4 78. RY ( 3) C 2 0.51 1.63 0.026 33. BD ( 1) C 3- C 4 106. RY ( 1) C 5 1.17 1.42 0.036 34. BD ( 1) C 3- H 11 51. BD*( 1) C 2- O 13 7.67 0.58 0.060 34. BD ( 1) C 3- H 11 57. BD*( 1) C 4- H 9 2.77 0.89 0.044 34. BD ( 1) C 3- H 11 96. RY ( 1) C 4 0.62 1.55 0.028 35. BD ( 1) C 3- H 12 51. BD*( 1) C 2- O 13 0.67 0.59 0.018 35. BD ( 1) C 3- H 12 52. BD*( 1) C 2- H 18 2.57 0.91 0.043 35. BD ( 1) C 3- H 12 58. BD*( 1) C 4- H 10 2.24 0.93 0.041 35. BD ( 1) C 3- H 12 96. RY ( 1) C 4 0.75 1.56 0.031 36. BD ( 1) C 4- C 5 50. BD*( 1) C 2- C 3 2.52 0.86 0.042 36. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 0.61 0.87 0.021 36. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 9 0.65 0.92 0.022 36. BD ( 1) C 4- C 5 58. BD*( 1) C 4- H 10 0.57 0.96 0.021 36. BD ( 1) C 4- C 5 87. RY ( 2) C 3 0.60 1.48 0.026 36. BD ( 1) C 4- C 5 88. RY ( 3) C 3 0.65 1.57 0.029 36. BD ( 1) C 4- C 5 119. RY ( 1) H 9 0.53 1.23 0.023 37. BD ( 1) C 4- H 9 54. BD*( 1) C 3- H 11 2.31 0.92 0.041 37. BD ( 1) C 4- H 9 60. BD*( 1) C 5- H 7 2.30 0.96 0.042 37. BD ( 1) C 4- H 9 62. BD*( 1) O 13- H 14 3.03 0.80 0.044 37. BD ( 1) C 4- H 9 86. RY ( 1) C 3 0.57 1.44 0.026 37. BD ( 1) C 4- H 9 107. RY ( 2) C 5 0.78 1.35 0.029 38. BD ( 1) C 4- H 10 55. BD*( 1) C 3- H 12 2.60 0.91 0.043 38. BD ( 1) C 4- H 10 61. BD*( 1) C 5- H 8 2.29 0.95 0.042 38. BD ( 1) C 4- H 10 87. RY ( 2) C 3 0.54 1.44 0.025 38. BD ( 1) C 4- H 10 107. RY ( 2) C 5 0.72 1.34 0.028 39. BD ( 1) C 5- H 6 53. BD*( 1) C 3- C 4 3.20 0.81 0.045 40. BD ( 1) C 5- H 7 57. BD*( 1) C 4- H 9 2.60 0.86 0.042 41. BD ( 1) C 5- H 8 58. BD*( 1) C 4- H 10 2.54 0.90 0.043 42. BD ( 1) O 13- H 14 46. BD*( 1) C 1- C 2 0.89 1.17 0.029 42. BD ( 1) O 13- H 14 76. RY ( 1) C 2 0.78 1.58 0.031 from unit 1 to unit 2 18. LP ( 1) O 13 63. BD*( 1) S 15- O 16 6.18 0.37 0.043 18. LP ( 1) O 13 64. BD*( 2) S 15- O 16 0.18 0.76 0.010 18. LP ( 1) O 13 65. BD*( 1) S 15-Cl 17 1.16 0.46 0.021 18. LP ( 1) O 13 134. RY ( 1) S 15 0.13 1.25 0.011 18. LP ( 1) O 13 135. RY ( 2) S 15 0.55 1.28 0.024 18. LP ( 1) O 13 136. RY ( 3) S 15 0.18 1.14 0.013 18. LP ( 1) O 13 139. RY ( 6) S 15 0.09 1.16 0.009 19. LP ( 2) O 13 63. BD*( 1) S 15- O 16 81.78 0.28 0.136 19. LP ( 2) O 13 64. BD*( 2) S 15- O 16 1.75 0.67 0.030 19. LP ( 2) O 13 65. BD*( 1) S 15-Cl 17 0.67 0.37 0.014 19. LP ( 2) O 13 134. RY ( 1) S 15 0.95 1.16 0.030 19. LP ( 2) O 13 135. RY ( 2) S 15 3.40 1.19 0.057 19. LP ( 2) O 13 137. RY ( 4) S 15 2.50 1.08 0.046 19. LP ( 2) O 13 139. RY ( 6) S 15 0.32 1.07 0.017 19. LP ( 2) O 13 140. RY ( 7) S 15 0.33 0.97 0.016 19. LP ( 2) O 13 141. RY ( 8) S 15 0.07 1.00 0.008 26. BD ( 1) C 1- C 2 63. BD*( 1) S 15- O 16 0.15 0.38 0.007 30. BD ( 1) C 2- C 3 63. BD*( 1) S 15- O 16 0.31 0.38 0.010 31. BD ( 1) C 2- O 13 63. BD*( 1) S 15- O 16 2.93 0.59 0.037 31. BD ( 1) C 2- O 13 64. BD*( 2) S 15- O 16 0.46 0.98 0.019 32. BD ( 1) C 2- H 18 64. BD*( 2) S 15- O 16 0.05 0.72 0.006 42. BD ( 1) O 13- H 14 63. BD*( 1) S 15- O 16 2.94 0.61 0.038 42. BD ( 1) O 13- H 14 64. BD*( 2) S 15- O 16 0.07 1.00 0.007 42. BD ( 1) O 13- H 14 65. BD*( 1) S 15-Cl 17 0.15 0.70 0.009 42. BD ( 1) O 13- H 14 135. RY ( 2) S 15 0.07 1.51 0.009 42. BD ( 1) O 13- H 14 139. RY ( 6) S 15 0.18 1.40 0.014 42. BD ( 1) O 13- H 14 140. RY ( 7) S 15 0.11 1.30 0.010 from unit 2 to unit 1 20. LP ( 1) S 15 51. BD*( 1) C 2- O 13 0.60 0.78 0.019 20. LP ( 1) S 15 62. BD*( 1) O 13- H 14 0.13 1.00 0.010 20. LP ( 1) S 15 124. RY ( 2) O 13 0.08 1.78 0.010 20. LP ( 1) S 15 128. RY ( 6) O 13 0.06 2.32 0.011 21. LP ( 1) O 16 51. BD*( 1) C 2- O 13 0.08 0.86 0.007 21. LP ( 1) O 16 52. BD*( 1) C 2- H 18 0.15 1.19 0.012 22. LP ( 2) O 16 47. BD*( 1) C 1- H 19 0.05 0.85 0.006 22. LP ( 2) O 16 52. BD*( 1) C 2- H 18 0.05 0.83 0.006 24. LP ( 2)Cl 17 47. BD*( 1) C 1- H 19 0.14 0.83 0.010 25. LP ( 3)Cl 17 47. BD*( 1) C 1- H 19 0.07 0.83 0.007 25. LP ( 3)Cl 17 62. BD*( 1) O 13- H 14 0.05 0.70 0.006 43. BD ( 1) S 15- O 16 50. BD*( 1) C 2- C 3 0.22 0.85 0.012 43. BD ( 1) S 15- O 16 51. BD*( 1) C 2- O 13 0.25 0.61 0.011 43. BD ( 1) S 15- O 16 52. BD*( 1) C 2- H 18 0.53 0.93 0.020 43. BD ( 1) S 15- O 16 62. BD*( 1) O 13- H 14 0.10 0.82 0.008 43. BD ( 1) S 15- O 16 123. RY ( 1) O 13 0.70 1.72 0.031 43. BD ( 1) S 15- O 16 126. RY ( 4) O 13 0.09 2.10 0.012 43. BD ( 1) S 15- O 16 127. RY ( 5) O 13 0.06 2.52 0.011 43. BD ( 1) S 15- O 16 133. RY ( 1) H 14 0.12 1.21 0.011 43. BD ( 1) S 15- O 16 164. RY ( 1) H 18 0.20 1.14 0.014 44. BD ( 2) S 15- O 16 76. RY ( 1) C 2 0.75 1.70 0.032 44. BD ( 2) S 15- O 16 123. RY ( 1) O 13 0.14 2.15 0.015 44. BD ( 2) S 15- O 16 124. RY ( 2) O 13 0.06 2.03 0.010 44. BD ( 2) S 15- O 16 164. RY ( 1) H 18 0.16 1.56 0.014 45. BD ( 1) S 15-Cl 17 62. BD*( 1) O 13- H 14 0.08 0.96 0.008 45. BD ( 1) S 15-Cl 17 67. RY ( 2) C 1 0.05 1.39 0.008 45. BD ( 1) S 15-Cl 17 76. RY ( 1) C 2 0.06 1.42 0.008 45. BD ( 1) S 15-Cl 17 123. RY ( 1) O 13 1.31 1.87 0.044 45. BD ( 1) S 15-Cl 17 127. RY ( 5) O 13 0.08 2.66 0.013 45. BD ( 1) S 15-Cl 17 165. RY ( 1) H 19 0.24 1.32 0.016 within unit 2 20. LP ( 1) S 15 63. BD*( 1) S 15- O 16 2.32 0.49 0.030 21. LP ( 1) O 16 138. RY ( 5) S 15 1.23 1.49 0.038 22. LP ( 2) O 16 64. BD*( 2) S 15- O 16 0.63 0.59 0.017 22. LP ( 2) O 16 65. BD*( 1) S 15-Cl 17 39.13 0.30 0.096 22. LP ( 2) O 16 134. RY ( 1) S 15 15.66 1.08 0.116 22. LP ( 2) O 16 135. RY ( 2) S 15 1.40 1.11 0.035 22. LP ( 2) O 16 136. RY ( 3) S 15 0.74 0.98 0.024 22. LP ( 2) O 16 139. RY ( 6) S 15 1.21 1.00 0.031 22. LP ( 2) O 16 150. RY ( 7) O 16 0.84 2.35 0.040 24. LP ( 2)Cl 17 64. BD*( 2) S 15- O 16 6.85 0.58 0.056 24. LP ( 2)Cl 17 134. RY ( 1) S 15 0.79 1.07 0.026 24. LP ( 2)Cl 17 136. RY ( 3) S 15 1.12 0.97 0.029 25. LP ( 3)Cl 17 63. BD*( 1) S 15- O 16 18.89 0.19 0.053 25. LP ( 3)Cl 17 135. RY ( 2) S 15 0.72 1.09 0.025 25. LP ( 3)Cl 17 137. RY ( 4) S 15 1.54 0.98 0.035 43. BD ( 1) S 15- O 16 63. BD*( 1) S 15- O 16 4.25 0.31 0.032 44. BD ( 2) S 15- O 16 65. BD*( 1) S 15-Cl 17 1.13 0.82 0.027 45. BD ( 1) S 15-Cl 17 64. BD*( 2) S 15- O 16 2.02 0.84 0.037 45. BD ( 1) S 15-Cl 17 65. BD*( 1) S 15-Cl 17 0.84 0.54 0.019 45. BD ( 1) S 15-Cl 17 144. RY ( 1) O 16 1.67 1.81 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H12O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.33868 2. CR ( 1) C 2 1.99999 -10.43805 3. CR ( 1) C 3 1.99999 -10.35100 4. CR ( 1) C 4 1.99999 -10.34067 5. CR ( 1) C 5 1.99999 -10.30042 6. CR ( 1) O 13 2.00000 -19.43410 18. LP ( 1) O 13 1.98201 -0.70632 63(r),52(v),65(r),46(v) 135(r),76(v),136(r),64(r) 134(r),139(r) 19. LP ( 2) O 13 1.64855 -0.61554 63(r),51(g),135(r),137(r) 50(v),64(r),52(v),62(g) 134(r),65(r),140(r),139(r) 141(r) 26. BD ( 1) C 1- C 2 1.98629 -0.71708 53(v),86(v),62(v),124(v) 50(g),63(r) 27. BD ( 1) C 1- H 19 1.98621 -0.62521 50(v),51(v) 28. BD ( 1) C 1- H 20 1.98758 -0.62064 52(v),51(v) 29. BD ( 1) C 1- H 21 1.97018 -0.61866 51(v) 30. BD ( 1) C 2- C 3 1.97323 -0.71308 56(v),66(v),47(v),97(v) 46(g),63(r) 31. BD ( 1) C 2- O 13 1.99279 -0.92246 63(r),49(v),54(v),64(r) 32. BD ( 1) C 2- H 18 1.97755 -0.67028 48(v),55(v),86(v),66(v) 64(r) 33. BD ( 1) C 3- C 4 1.98455 -0.67013 46(v),106(v),59(v),54(g) 78(v) 34. BD ( 1) C 3- H 11 1.95836 -0.61687 51(v),57(v),96(v) 35. BD ( 1) C 3- H 12 1.98048 -0.62066 52(v),58(v),96(v),51(v) 36. BD ( 1) C 4- C 5 1.98596 -0.64634 50(v),88(v),57(g),53(g) 87(v),58(g),119(v) 37. BD ( 1) C 4- H 9 1.97417 -0.61669 62(r),54(v),60(v),107(v) 86(v) 38. BD ( 1) C 4- H 10 1.98263 -0.60739 55(v),61(v),107(v),87(v) 39. BD ( 1) C 5- H 6 1.98832 -0.57988 53(v) 40. BD ( 1) C 5- H 7 1.98816 -0.58126 57(v) 41. BD ( 1) C 5- H 8 1.99038 -0.58219 58(v) 42. BD ( 1) O 13- H 14 1.99207 -0.94486 63(r),46(v),76(v),139(r) 65(r),140(r),135(r),64(r) ------ non-Lewis ---------------------------------- 46. BD*( 1) C 1- C 2 0.01113 0.22807 47. BD*( 1) C 1- H 19 0.00517 0.30690 48. BD*( 1) C 1- H 20 0.00652 0.31046 49. BD*( 1) C 1- H 21 0.00426 0.30772 50. BD*( 1) C 2- C 3 0.01968 0.21369 51. BD*( 1) C 2- O 13 0.08108 -0.03282 52. BD*( 1) C 2- H 18 0.02419 0.29157 53. BD*( 1) C 3- C 4 0.01446 0.22808 54. BD*( 1) C 3- H 11 0.01233 0.29956 55. BD*( 1) C 3- H 12 0.01421 0.30231 56. BD*( 1) C 4- C 5 0.00530 0.25491 57. BD*( 1) C 4- H 9 0.01614 0.27667 58. BD*( 1) C 4- H 10 0.01392 0.31406 59. BD*( 1) C 5- H 6 0.00386 0.35340 60. BD*( 1) C 5- H 7 0.00624 0.34299 61. BD*( 1) C 5- H 8 0.00634 0.34213 62. BD*( 1) O 13- H 14 0.01971 0.18145 66. RY ( 1) C 1 0.00288 0.67094 67. RY ( 2) C 1 0.00172 0.60844 68. RY ( 3) C 1 0.00025 0.86500 69. RY ( 4) C 1 0.00024 1.05540 70. RY ( 5) C 1 0.00005 1.84073 71. RY ( 6) C 1 0.00002 1.74573 72. RY ( 7) C 1 0.00002 2.54369 73. RY ( 8) C 1 0.00001 1.75709 74. RY ( 9) C 1 0.00000 2.54198 75. RY (10) C 1 0.00000 2.49202 76. RY ( 1) C 2 0.00355 0.63667 77. RY ( 2) C 2 0.00287 0.97732 78. RY ( 3) C 2 0.00177 0.96155 79. RY ( 4) C 2 0.00099 1.77307 80. RY ( 5) C 2 0.00060 1.67080 81. RY ( 6) C 2 0.00036 1.79369 82. RY ( 7) C 2 0.00027 1.61431 83. RY ( 8) C 2 0.00017 1.94234 84. RY ( 9) C 2 0.00013 1.68258 85. RY (10) C 2 0.00001 3.75040 86. RY ( 1) C 3 0.00339 0.82433 87. RY ( 2) C 3 0.00208 0.83033 88. RY ( 3) C 3 0.00175 0.91958 89. RY ( 4) C 3 0.00041 1.22524 90. RY ( 5) C 3 0.00017 1.79039 91. RY ( 6) C 3 0.00010 2.02875 92. RY ( 7) C 3 0.00003 1.87418 93. RY ( 8) C 3 0.00002 1.88389 94. RY ( 9) C 3 0.00001 2.59371 95. RY (10) C 3 0.00000 2.84202 96. RY ( 1) C 4 0.00278 0.93621 97. RY ( 2) C 4 0.00211 0.71763 98. RY ( 3) C 4 0.00065 1.13404 99. RY ( 4) C 4 0.00024 1.71488 100. RY ( 5) C 4 0.00021 1.63971 101. RY ( 6) C 4 0.00008 1.84292 102. RY ( 7) C 4 0.00003 1.90750 103. RY ( 8) C 4 0.00001 2.46459 104. RY ( 9) C 4 0.00000 2.41163 105. RY (10) C 4 0.00000 2.00781 106. RY ( 1) C 5 0.00232 0.75189 107. RY ( 2) C 5 0.00190 0.73562 108. RY ( 3) C 5 0.00016 0.61530 109. RY ( 4) C 5 0.00011 1.63630 110. RY ( 5) C 5 0.00001 1.68462 111. RY ( 6) C 5 0.00000 1.67188 112. RY ( 7) C 5 0.00000 2.15769 113. RY ( 8) C 5 0.00000 2.56073 114. RY ( 9) C 5 0.00000 2.47931 115. RY (10) C 5 0.00000 2.11920 116. RY ( 1) H 6 0.00057 0.54184 117. RY ( 1) H 7 0.00075 0.55491 118. RY ( 1) H 8 0.00080 0.55253 119. RY ( 1) H 9 0.00166 0.58273 120. RY ( 1) H 10 0.00159 0.52742 121. RY ( 1) H 11 0.00124 0.53505 122. RY ( 1) H 12 0.00166 0.52388 123. RY ( 1) O 13 0.00268 1.08232 124. RY ( 2) O 13 0.00188 0.96593 125. RY ( 3) O 13 0.00095 1.22695 126. RY ( 4) O 13 0.00059 1.46267 127. RY ( 5) O 13 0.00014 1.88162 128. RY ( 6) O 13 0.00006 1.49910 129. RY ( 7) O 13 0.00003 3.24047 130. RY ( 8) O 13 0.00003 1.89741 131. RY ( 9) O 13 0.00003 1.71810 132. RY (10) O 13 0.00002 1.90443 133. RY ( 1) H 14 0.00196 0.56695 164. RY ( 1) H 18 0.00258 0.49749 165. RY ( 1) H 19 0.00144 0.53739 166. RY ( 1) H 20 0.00092 0.52453 167. RY ( 1) H 21 0.00040 0.52680 ------------------------------- Total Lewis 49.32943 ( 99.3535%) Valence non-Lewis 0.26453 ( 0.5328%) Rydberg non-Lewis 0.05643 ( 0.1137%) ------------------------------- Total unit 1 49.65039 (100.0000%) Charge unit 1 0.34961 Molecular unit 2 (OSCl) ------ Lewis -------------------------------------- 7. CR ( 1) S 15 2.00000 -88.22602 8. CR ( 2) S 15 1.99999 -9.38897 9. CR ( 3) S 15 1.99999 -6.29258 10. CR ( 4) S 15 1.99999 -6.28874 11. CR ( 5) S 15 1.99997 -6.29086 12. CR ( 1) O 16 2.00000 -19.41499 13. CR ( 1)Cl 17 2.00000 -101.63012 14. CR ( 2)Cl 17 1.99999 -9.80037 15. CR ( 3)Cl 17 1.99999 -7.43325 16. CR ( 4)Cl 17 2.00000 -7.43208 17. CR ( 5)Cl 17 2.00000 -7.43064 20. LP ( 1) S 15 1.99458 -0.81775 63(g),51(r),62(r),124(r) 128(r) 21. LP ( 1) O 16 1.99536 -0.89508 138(v),52(r),51(r) 22. LP ( 2) O 16 1.75275 -0.54061 65(v),134(v),135(v),139(v) 150(g),136(v),64(g),52(r) 47(r) 23. LP ( 1)Cl 17 1.99916 -0.93278 24. LP ( 2)Cl 17 1.94355 -0.52795 64(v),136(v),134(v),47(r) 25. LP ( 3)Cl 17 1.87997 -0.52058 63(v),137(v),135(v),47(r) 62(r) 43. BD ( 1) S 15- O 16 1.99418 -0.63889 63(g),123(r),52(r),51(r) 50(r),164(r),133(r),62(r) 126(r),127(r) 44. BD ( 2) S 15- O 16 1.99235 -1.06373 65(g),76(r),164(r),123(r) 124(r) 45. BD ( 1) S 15-Cl 17 1.99088 -0.78334 64(g),144(v),123(r),65(g) 165(r),127(r),62(r),76(r) 67(r) ------ non-Lewis ---------------------------------- 63. BD*( 1) S 15- O 16 0.41915 -0.33262 64. BD*( 2) S 15- O 16 0.06191 0.05282 65. BD*( 1) S 15-Cl 17 0.22087 -0.24373 134. RY ( 1) S 15 0.04063 0.54433 135. RY ( 2) S 15 0.02801 0.56990 136. RY ( 3) S 15 0.01726 0.43859 137. RY ( 4) S 15 0.00699 0.45951 138. RY ( 5) S 15 0.00208 0.59014 139. RY ( 6) S 15 0.00096 0.45603 140. RY ( 7) S 15 0.00070 0.35692 141. RY ( 8) S 15 0.00023 0.38501 142. RY ( 9) S 15 0.00012 0.38676 143. RY (10) S 15 0.00000 3.57634 144. RY ( 1) O 16 0.00201 1.02853 145. RY ( 2) O 16 0.00084 1.63611 146. RY ( 3) O 16 0.00053 0.88599 147. RY ( 4) O 16 0.00013 1.73746 148. RY ( 5) O 16 0.00007 1.72623 149. RY ( 6) O 16 0.00003 1.68393 150. RY ( 7) O 16 0.00001 1.81370 151. RY ( 8) O 16 0.00001 1.51419 152. RY ( 9) O 16 0.00000 1.55522 153. RY (10) O 16 0.00000 2.24432 154. RY ( 1)Cl 17 0.00237 0.35781 155. RY ( 2)Cl 17 0.00103 0.53350 156. RY ( 3)Cl 17 0.00070 0.42299 157. RY ( 4)Cl 17 0.00017 0.61343 158. RY ( 5)Cl 17 0.00006 0.57944 159. RY ( 6)Cl 17 0.00002 0.58707 160. RY ( 7)Cl 17 0.00001 0.57345 161. RY ( 8)Cl 17 0.00001 0.83325 162. RY ( 9)Cl 17 0.00000 0.61437 163. RY (10)Cl 17 0.00000 3.83564 ------------------------------- Total Lewis 39.54269 ( 98.0002%) Valence non-Lewis 0.70192 ( 1.7396%) Rydberg non-Lewis 0.10499 ( 0.2602%) ------------------------------- Total unit 2 40.34961 (100.0000%) Charge unit 2 0.65039 $CHOOSE LONE 13 2 15 1 16 2 17 3 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 S 2 13 S 2 18 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 13 14 D 15 16 S 15 17 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3608236 words of 99903685 available 35 candidate reference structure(s) calculated by SR LEWIS 6 candidate reference structure(s) added by SR HBRES Initial loops searched 215 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 2.95 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.56 kcal/mol for reference 4 Reference 1: rho*=1.13730, f(w)=0.89789 converged after 69 iterations Reference 2: rho*=2.02912, f(w)=0.91370 converged after 76 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 3: rho*=1.21618, f(w)=0.91481 converged after 56 iterations Reference 4: rho*=1.72095, f(w)=0.90136 converged after 42 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 4): D(W)=0.03622, F(W)=0.14312 converged after 232 iterations 2 reference structures have low weight (<35.0% of 25.2%); discarded Delocalization list threshold set to 2.24 kcal/mol for reference 5 Reference 5: rho*=1.65259, f(w)=0.88965 converged after 56 iterations Warning: reference structure has lower weight than 1 of the secondaries Multi-ref( 3): D(W)=0.03616, F(W)=0.14454 converged after 229 iterations Delocalization list threshold set to 1.56 kcal/mol for reference 2 Reference 2: rho*=1.72095, f(w)=0.90136 converged after 42 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 4): D(W)=0.03616, F(W)=0.14454 converged after 231 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.27695 1.13730 0.05062 0.89789 0.93966 0.93966 2 0.00459 1.72095 0.09072 0.90136 0.94482 0.94482 3 0.45496 1.21618 0.06014 0.91481 0.95164 0.95164 5 0.26350 1.65259 0.08797 0.88965 0.92726 0.92726 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. O 0 1 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. S 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 16. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 17. Cl 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3 18. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 ---- --- --- --- --- 1. C 0 1 1 1 2. C 1 0 0 0 3. C 0 0 0 0 4. C 0 0 0 0 5. C 0 0 0 0 6. H 0 0 0 0 7. H 0 0 0 0 8. H 0 0 0 0 9. H 0 0 0 0 10. H 0 0 0 0 11. H 0 0 0 0 12. H 0 0 0 0 13. O 0 0 0 0 14. H 0 0 0 0 15. S 0 0 0 0 16. O 0 0 0 0 17. Cl 0 0 0 0 18. H 0 0 0 0 19. H 0 0 0 0 20. H 0 0 0 0 21. H 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(4) 35.91 2* 24.13 O 13- S 15, ( S 15- O 16), ( O 13), O 16 3*(2) 9.96 O 13- S 15, ( S 15-Cl 17), ( O 13), Cl 17 4* 9.82 S 15- O 16, ( S 15-Cl 17), ( O 16), Cl 17 5 (2) 4.97 ( S 15- O 16), S 15-Cl 17, O 16, (Cl 17) 6 1.26 O 13- S 15, ( S 15- O 16), ( S 15- O 16), S 15-Cl 17, ( O 13), O 16, O 16, (Cl 17) 7 0.92 C 2- C 3, ( C 2- O 13), ( C 3- H 11), O 13- S 15, ( S 15- O 16), O 16 8 0.69 C 1- C 2, ( C 1- H 21), ( C 2- O 13), O 13- S 15, ( S 15- O 16), O 16 9 0.58 C 2- C 3, ( C 2- O 13), ( C 3- H 11), O 13 10 0.57 C 2- C 3, ( C 2- O 13), ( C 3- H 11), S 15- O 16, ( S 15-Cl 17), O 13, ( O 16), Cl 17 11 0.48 C 1- C 2, ( C 1- H 21), ( C 2- O 13), S 15- O 16, ( S 15-Cl 17), O 13, ( O 16), Cl 17 12 0.45 C 1- C 2, ( C 1- H 21), ( C 2- O 13), O 13 13 0.36 ( C 4- H 9), H 9- H 14, ( O 13- H 14), O 13- S 15, ( S 15- O 16), O 16 14 0.33 ( C 4- H 9), H 9- H 14, ( O 13- H 14), O 13 15 0.28 C 2- C 3, ( C 2- O 13), ( C 3- H 11), H 11 16 0.28 C 4- C 5, ( C 4- H 9), ( C 5- H 7), O 13- S 15, ( S 15- O 16), H 9, ( O 13), O 16 17 0.25 ( C 4- H 9), H 9- H 14, ( O 13- H 14), S 15- O 16, ( S 15-Cl 17), O 13, ( O 16), Cl 17 18 0.25 C 2- C 3, ( C 2- H 18), ( C 3- H 12), O 13- S 15, ( S 15- O 16), H 12, ( O 13), O 16 19 0.25 C 1- C 2, ( C 1- H 20), ( C 2- H 18), O 13- S 15, ( S 15- O 16), ( O 13), O 16, H 18 20 0.24 ( C 2- C 3), C 3- C 4, ( C 4- C 5), O 13- S 15, ( S 15- O 16), C 2, ( O 13), O 16 21 0.24 ( C 2- C 3), C 3- C 4, ( C 4- C 5), O 13- S 15, ( S 15- O 16), C 5, ( O 13), O 16 22 0.24 ( C 1- C 2), C 2- C 3, ( C 3- C 4), O 13- S 15, ( S 15- O 16), C 4, ( O 13), O 16 23 0.24 C 1- C 2, ( C 1- H 19), ( C 2- C 3), O 13- S 15, ( S 15- O 16), ( O 13), O 16, H 19 24 0.24 C 1- C 2, ( C 1- H 19), ( C 2- C 3), O 13- S 15, ( S 15- O 16), C 3, ( O 13), O 16 25 0.23 C 3- C 4, ( C 3- H 11), ( C 4- H 9), O 13- S 15, ( S 15- O 16), H 11, ( O 13), O 16 26 0.22 C 2- C 3, ( C 2- H 18), ( C 3- H 12), S 15- O 16, ( S 15-Cl 17), ( O 16), Cl 17, H 18 27 0.21 C 3- C 4, ( C 3- H 12), ( C 4- H 10), O 13- S 15, ( S 15- O 16), H 10, ( O 13), O 16 28 0.21 C 1- C 2, ( C 1- H 20), ( C 2- H 18), O 13- S 15, ( S 15- O 16), ( O 13), O 16, H 20 29 0.20 C 4- C 5, ( C 4- H 10), ( C 5- H 8), O 13- S 15, ( S 15- O 16), H 8, ( O 13), O 16 30 0.20 C 2- O 13, ( C 2- H 18), O 13- S 15, ( S 15- O 16), ( O 13), ( O 13), O 16, H 18 31 0.19 ( C 3- C 4), C 4- C 5, ( C 5- H 6), S 15- O 16, ( S 15-Cl 17), C 3, ( O 16), Cl 17 32 0.18 C 1- C 2, ( C 1- H 21), ( C 2- O 13), H 21 33 0.18 ( C 3- C 4), C 4- C 5, ( C 5- H 6), O 13- S 15, ( S 15- O 16), C 3, ( O 13), O 16 34 0.17 C 3- C 4, ( C 3- H 12), ( C 4- H 10), S 15- O 16, ( S 15-Cl 17), H 12, ( O 16), Cl 17 35 0.17 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 9 36 0.17 C 2- C 3, ( C 2- H 18), ( C 3- H 12), O 13- S 15, ( S 15- O 16), ( O 13), O 16, H 18 37 0.17 C 2- O 13, ( C 2- H 18), ( O 13), H 18 38 0.16 C 1- C 2, ( C 1- H 21), ( C 2- O 13), O 13- S 15, ( S 15- O 16), ( O 13), O 16, H 21 39 0.16 C 4- C 5, ( C 4- H 10), ( C 5- H 8), O 13- S 15, ( S 15- O 16), H 10, ( O 13), O 16 40 0.16 C 4- C 5, ( C 4- H 10), ( C 5- H 8), S 15- O 16, ( S 15-Cl 17), H 10, ( O 16), Cl 17 41 0.16 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 42 0.16 ( C 1- C 2), C 2- O 13, O 13- S 15, ( S 15- O 16), C 1, ( O 13), ( O 13), O 16 43 0.15 C 3- C 4, ( C 3- H 12), ( C 4- H 10), H 10 44 0.15 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 45 0.15 C 1- C 2, ( C 1- H 19), ( C 2- C 3), H 19 46 0.15 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 47 0.15 ( C 3- C 4), C 4- C 5, ( C 5- H 6), O 13- S 15, ( S 15- O 16), H 6, ( O 13), O 16 48 0.14 ( C 1- C 2), C 2- C 3, ( C 3- C 4), O 13- S 15, ( S 15- O 16), C 1, ( O 13), O 16 49 0.14 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 50 0.14 C 4- C 5, ( C 4- H 9), ( C 5- H 7), S 15- O 16, ( S 15-Cl 17), H 9, ( O 16), Cl 17 51 0.14 C 2- C 3, ( C 2- H 18), ( C 3- H 12), H 12 52 0.14 ( C 2- C 3), C 3- C 4, ( C 4- C 5), S 15- O 16, ( S 15-Cl 17), C 2, ( O 16), Cl 17 53 0.14 C 1- C 2, ( C 1- H 20), ( C 2- H 18), H 18 54 0.14 C 1- C 2, ( C 1- H 19), ( C 2- C 3), S 15- O 16, ( S 15-Cl 17), C 3, ( O 16), Cl 17 55 0.14 C 1- C 2, ( C 1- H 20), ( C 2- H 18), S 15- O 16, ( S 15-Cl 17), ( O 16), Cl 17, H 18 56 0.14 C 1- C 2, ( C 1- H 20), ( C 2- H 18), H 20 57 0.13 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 8 58 0.12 C 3- C 4, ( C 3- H 12), ( C 4- H 10), O 13- S 15, ( S 15- O 16), H 12, ( O 13), O 16 59 0.12 ( C 1- C 2), C 2- O 13, C 1, ( O 13) 60 0.11 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 61-106 1.26 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0051 1.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0287 0.0066 1.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9472 --- 0.9455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0815 --- 0.0737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0193 0.0104 1.0085 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9455 --- 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0737 --- 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0085 0.0039 1.0133 0.0000 0.0000 0.0000 0.9782 c 0.0000 0.0000 0.9623 --- 0.9387 0.0000 0.0000 0.0000 0.7775 i 0.0000 0.0000 0.0462 --- 0.0746 0.0000 0.0000 0.0000 0.2008 5. C t 0.0000 0.0000 0.0000 1.0133 0.0040 0.9931 0.9925 0.9917 0.0000 c 0.0000 0.0000 0.0000 0.9387 --- 0.7379 0.7476 0.7492 0.0000 i 0.0000 0.0000 0.0000 0.0746 --- 0.2552 0.2449 0.2425 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9931 0.0022 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7379 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2552 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9925 0.0000 0.0015 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7476 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2449 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9917 0.0000 0.0000 0.0041 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7492 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2425 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9782 0.0000 0.0000 0.0000 0.0000 0.0075 c 0.0000 0.0000 0.0000 0.7775 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2008 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7358 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2484 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. O t 0.0000 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.4886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 15. S t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. Cl t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.9623 0.0000 0.0000 0.0000 0.0000 0.9791 c 0.0000 0.0000 0.0000 0.4886 0.0000 0.0000 0.0000 0.0000 0.7182 i 0.0000 0.0000 0.0000 0.4737 0.0000 0.0000 0.0000 0.0000 0.2609 3. C t 0.0000 0.9716 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7003 0.7220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2713 0.2619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 0.0000 0.0000 10. H t 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. O t 0.0000 0.0000 0.0000 1.6214 0.9905 0.4194 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.4352 0.1554 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.5554 0.2640 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.4352 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.5554 --- 0.0000 0.0000 0.0000 0.0000 15. S t 0.0000 0.0000 0.0000 0.4194 0.0000 1.0007 1.7444 0.8337 0.0000 c 0.0000 0.0000 0.0000 0.1554 0.0000 --- 0.9289 0.5658 0.0000 i 0.0000 0.0000 0.0000 0.2640 0.0000 --- 0.8155 0.2679 0.0000 16. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.7444 2.2548 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9289 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.8155 --- 0.0000 0.0000 17. Cl t 0.0000 0.0000 0.0000 0.0000 0.0000 0.8337 0.0000 3.1653 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5658 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2679 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 ---- ------ ------ ------ 1. C t 0.9908 0.9913 0.9802 c 0.7375 0.7296 0.7136 i 0.2533 0.2617 0.2666 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 13. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 15. S t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 16. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 17. Cl t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 19. H t 0.0039 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 20. H t 0.0000 0.0034 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 21. H t 0.0000 0.0000 0.0035 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9910 3.1279 0.8632 2. C 3.9894 3.0995 0.8899 3. C 3.9833 3.3301 0.6532 4. C 3.9843 3.4143 0.5700 5. C 3.9906 3.1734 0.8172 6. H 0.9931 0.7379 0.2552 7. H 0.9925 0.7476 0.2449 8. H 0.9917 0.7492 0.2425 9. H 0.9877 0.7775 0.2102 10. H 0.9842 0.7358 0.2484 11. H 0.9716 0.7003 0.2713 12. H 0.9839 0.7220 0.2619 13. O 2.3723 1.0792 1.2931 14. H 1.0000 0.4352 0.5648 15. S 2.9975 1.6502 1.3474 16. O 1.7444 0.9289 0.8155 17. Cl 0.8337 0.5658 0.2679 18. H 0.9791 0.7182 0.2609 19. H 0.9908 0.7375 0.2533 20. H 0.9913 0.7296 0.2617 21. H 0.9802 0.7136 0.2666 $NRTSTR STR ! Wgt = 35.91% LONE 13 2 15 1 16 2 17 3 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 S 2 13 S 2 18 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 13 14 D 15 16 S 15 17 END END STR ! Wgt = 24.13% LONE 13 1 15 1 16 3 17 3 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 S 2 13 S 2 18 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 13 14 S 13 15 S 15 16 S 15 17 END END STR ! Wgt = 9.96% LONE 13 1 15 1 16 2 17 4 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 S 2 13 S 2 18 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 13 14 S 13 15 D 15 16 END END STR ! Wgt = 9.82% LONE 13 2 15 1 16 1 17 4 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 S 2 13 S 2 18 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 13 14 T 15 16 END END $END Maximum scratch memory used by NBO was 3950009 words (30.14 MB) Maximum scratch memory used by G09NBO was 156151 words (1.19 MB) Read Unf file /scratch/webmo-13362/379099/Gau-32064.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H12O2SCl(+1) (S)-2-pentanol with SOCl leaving group NAtoms= 21 NBasis= 167 NBsUse= 167 ICharg= 1 Multip= 1 NE= 90 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 21 LenBuf= 4000 N= 21 0 0 0 0 Recovered energy= -1206.25694117 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C5H12Cl1O2S1(1+)\BESSELMAN\21- May-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conn ectivity\\C5H12O2SCl(+1) (S)-2-pentanol with SOCl leaving group\\1,1\C \C,1,1.513316176\C,2,1.527942018,1,115.7470047\C,3,1.538167489,2,115.5 259852,1,177.9622713,0\C,4,1.53342478,3,112.1586944,2,173.918591,0\H,5 ,1.093547445,4,110.7763608,3,179.5665936,0\H,5,1.095281893,4,110.72138 39,3,-60.79509548,0\H,5,1.0952683,4,111.3475521,3,59.40968302,0\H,4,1. 106510003,3,111.1676778,2,-65.75944315,0\H,4,1.098280186,3,109.6439356 ,2,51.62846727,0\H,3,1.098029863,2,105.1758316,1,-61.86214712,0\H,3,1. 097233069,2,109.3561761,1,52.03880941,0\O,2,1.533834455,1,106.6012241, 3,117.9315978,0\H,13,0.984455645,2,107.5590834,1,-153.4956842,0\S,13,2 .028801436,2,117.1757223,1,86.7817381,0\O,15,1.450416217,13,102.959454 9,2,4.97293434,0\Cl,15,2.043993617,13,93.98477409,2,-107.5587376,0\H,2 ,1.096031092,1,111.7501566,3,-128.0466201,0\H,1,1.093470478,2,112.0679 603,3,-179.5077676,0\H,1,1.093651454,2,111.2302642,3,-56.73470554,0\H, 1,1.095135383,2,108.289803,3,62.32262377,0\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-1206.2569412\RMSD=8.765e-09\Dipole=0.0925525,0.2980486,0. 529136\Quadrupole=5.6761145,-4.4175404,-1.2585741,-6.8161211,2.2929047 ,0.2447662\PG=C01 [X(C5H12Cl1O2S1)]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 1 minutes 8.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 07:05:11 2019.