Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105737/Gau-3083.inp" -scrdir="/home/scan-user-1/run/105737/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3086. 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: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8793933.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------- [S(CH3)3]+ MO+NBO ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0.00004 -0.52118 C 0.1536 -1.63694 0.26543 H 0.14501 -1.54209 1.35266 H -0.68466 -2.24333 -0.08265 H 1.08972 -2.07706 -0.08317 C -1.49449 0.68543 0.26547 H -1.59997 1.71493 -0.08176 H -2.34379 0.09542 -0.084 H -1.40851 0.64441 1.35269 C 1.34089 0.95145 0.26547 H 1.25374 1.98233 -0.0827 H 1.26331 0.89614 1.35268 H 2.28516 0.52899 -0.08302 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000001 0.000040 -0.521182 2 6 0 0.153597 -1.636935 0.265426 3 1 0 0.145010 -1.542090 1.352658 4 1 0 -0.684662 -2.243334 -0.082646 5 1 0 1.089720 -2.077060 -0.083165 6 6 0 -1.494491 0.685428 0.265466 7 1 0 -1.599973 1.714925 -0.081760 8 1 0 -2.343789 0.095420 -0.084004 9 1 0 -1.408510 0.644405 1.352686 10 6 0 1.340894 0.951447 0.265471 11 1 0 1.253743 1.982333 -0.082703 12 1 0 1.263306 0.896141 1.352684 13 1 0 2.285164 0.528988 -0.083020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822644 0.000000 3 H 2.431146 1.091395 0.000000 4 H 2.386169 1.091582 1.800055 0.000000 5 H 2.386147 1.091582 1.800072 1.782156 0.000000 6 C 1.822655 2.847730 2.971832 3.058538 3.798820 7 H 2.386175 3.798751 3.963668 4.062710 4.649043 8 H 2.386119 3.059427 3.307500 2.867486 4.063084 9 H 2.431149 2.970997 2.682198 3.305022 3.963482 10 C 1.822635 2.847700 2.971505 3.798775 3.058838 11 H 2.386131 3.798765 3.963724 4.649051 4.062705 12 H 2.431114 2.971541 2.682453 3.963717 3.306315 13 H 2.386158 3.058793 3.306175 4.062713 2.867154 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091580 1.782151 0.000000 9 H 1.091386 1.800085 1.800058 0.000000 10 C 2.847837 3.058131 3.798921 2.972463 0.000000 11 H 3.058754 2.866218 4.062349 3.307262 1.091580 12 H 2.971849 3.305511 3.964387 2.683649 1.091380 13 H 3.798909 4.062110 4.649214 3.964568 1.091588 11 12 13 11 H 0.000000 12 H 1.800067 0.000000 13 H 1.782145 1.800067 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 16 0 0.000001 -0.000040 -0.521182 2 6 0 -0.154771 1.636825 0.265426 3 1 0 -0.146116 1.541986 1.352658 4 1 0 0.683053 2.243825 -0.082646 5 1 0 -1.091210 2.076278 -0.083165 6 6 0 1.494982 -0.684356 0.265466 7 1 0 1.601202 -1.713777 -0.081760 8 1 0 2.343857 -0.093739 -0.084004 9 1 0 1.408972 -0.643394 1.352686 10 6 0 -1.340211 -0.952408 0.265471 11 1 0 -1.252321 -1.983231 -0.082703 12 1 0 -1.262663 -0.897047 1.352684 13 1 0 -2.284784 -0.530627 -0.083020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074272 5.9069246 3.6664702 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9409037872 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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. Keep R1 ints in memory in canonical form, NReq=18960332. 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) = -517.683265829 A.U. after 12 cycles NFock= 12 Conv=0.39D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41826 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17624 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05807 -0.05752 -0.02777 -0.02774 -0.00499 Alpha virt. eigenvalues -- -0.00487 0.01358 0.16087 0.17615 0.17617 Alpha virt. eigenvalues -- 0.23369 0.23370 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45545 0.48791 0.48799 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59301 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71069 0.71074 0.71730 Alpha virt. eigenvalues -- 0.71734 0.71840 0.80389 0.80389 1.09276 Alpha virt. eigenvalues -- 1.10799 1.10801 1.21619 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39900 1.74936 1.81887 Alpha virt. eigenvalues -- 1.81892 1.82561 1.82575 1.84394 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89731 1.91313 1.91315 Alpha virt. eigenvalues -- 2.14998 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42225 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63302 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18696 3.20244 Alpha virt. eigenvalues -- 3.20245 3.21842 3.22615 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41827 -10.41826 -10.41826 -8.22561 1 1 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 2 2S 0.01483 -0.00004 0.00000 -0.00026 1.02268 3 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00001 -0.00002 0.00000 0.00000 5 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 6 3S -0.02439 -0.00011 -0.00001 -0.00072 0.08141 7 3PX 0.00000 0.00040 0.00020 -0.00006 0.00000 8 3PY 0.00000 -0.00020 0.00041 0.00002 0.00000 9 3PZ -0.00015 0.00001 0.00000 0.00007 0.00207 10 4S 0.00401 0.00153 0.00018 0.01034 -0.03451 11 4PX 0.00000 0.00151 0.00074 -0.00024 0.00000 12 4PY 0.00000 -0.00074 0.00152 0.00008 0.00000 13 4PZ 0.00060 0.00058 0.00007 0.00391 -0.00957 14 5XX 0.00845 -0.00003 -0.00003 -0.00033 -0.01662 15 5YY 0.00845 -0.00007 0.00002 -0.00032 -0.01662 16 5ZZ 0.00845 -0.00007 -0.00001 -0.00050 -0.01692 17 5XY 0.00000 -0.00003 -0.00002 0.00000 0.00000 18 5XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 19 5YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 20 2 C 1S 0.00001 -0.33467 0.70283 0.61642 -0.00020 21 2S 0.00009 -0.01681 0.03534 0.03112 -0.00035 22 2PX 0.00001 -0.00013 -0.00001 0.00004 -0.00006 23 2PY -0.00010 0.00025 -0.00051 -0.00028 0.00065 24 2PZ -0.00004 0.00009 -0.00019 -0.00016 0.00021 25 3S -0.00004 0.00497 -0.01095 -0.01116 0.00525 26 3PX -0.00003 0.00073 0.00034 -0.00027 0.00042 27 3PY 0.00030 -0.00023 0.00096 0.00171 -0.00441 28 3PZ 0.00000 0.00003 0.00011 0.00060 -0.00013 29 4XX 0.00004 0.00298 -0.00627 -0.00555 -0.00043 30 4YY -0.00005 0.00305 -0.00647 -0.00587 -0.00057 31 4ZZ 0.00003 0.00301 -0.00633 -0.00558 -0.00049 32 4XY 0.00001 0.00000 0.00003 0.00003 0.00002 33 4XZ 0.00000 -0.00001 0.00001 0.00001 0.00003 34 4YZ -0.00004 0.00004 -0.00010 -0.00011 -0.00030 35 3 H 1S -0.00003 0.00002 -0.00005 -0.00002 -0.00028 36 2S -0.00017 -0.00101 0.00190 0.00102 0.00123 37 3PX 0.00000 -0.00006 -0.00003 0.00001 0.00002 38 3PY 0.00003 0.00004 -0.00007 0.00003 -0.00020 39 3PZ 0.00004 -0.00004 0.00010 0.00013 -0.00021 40 4 H 1S -0.00005 0.00001 -0.00012 -0.00005 0.00000 41 2S -0.00023 -0.00131 0.00120 0.00142 0.00174 42 3PX 0.00003 -0.00007 0.00013 0.00009 -0.00015 43 3PY 0.00003 0.00005 0.00008 0.00002 -0.00016 44 3PZ 0.00000 0.00000 -0.00005 -0.00005 -0.00005 45 5 H 1S -0.00005 0.00009 -0.00007 -0.00007 0.00000 46 2S -0.00023 -0.00017 0.00190 0.00124 0.00174 47 3PX -0.00003 0.00008 -0.00013 -0.00009 0.00018 48 3PY 0.00003 -0.00007 -0.00002 0.00003 -0.00013 49 3PZ 0.00000 0.00003 -0.00003 -0.00005 -0.00005 50 6 C 1S 0.00001 0.88544 0.02827 0.44849 -0.00020 51 2S 0.00009 0.04453 0.00142 0.02267 -0.00035 52 2PX -0.00009 -0.00056 -0.00007 -0.00015 0.00060 53 2PY 0.00004 0.00026 -0.00010 0.00007 -0.00027 54 2PZ -0.00004 -0.00024 -0.00001 -0.00011 0.00021 55 3S -0.00004 -0.01399 -0.00047 -0.00855 0.00524 56 3PX 0.00028 0.00116 0.00040 0.00137 -0.00403 57 3PY -0.00013 -0.00055 0.00074 -0.00064 0.00184 58 3PZ 0.00000 0.00021 0.00001 0.00058 -0.00013 59 4XX -0.00003 -0.00813 -0.00025 -0.00428 -0.00054 60 4YY 0.00003 -0.00795 -0.00026 -0.00410 -0.00045 61 4ZZ 0.00003 -0.00798 -0.00026 -0.00407 -0.00049 62 4XY 0.00004 0.00012 0.00001 0.00012 0.00006 63 4XZ -0.00003 -0.00012 -0.00001 -0.00008 -0.00027 64 4YZ 0.00002 0.00005 0.00000 0.00004 0.00012 65 7 H 1S -0.00005 -0.00012 0.00005 -0.00004 0.00000 66 2S -0.00023 0.00193 0.00073 0.00095 0.00174 67 3PX 0.00001 -0.00003 -0.00007 -0.00001 -0.00007 68 3PY -0.00004 -0.00016 0.00003 -0.00006 0.00021 69 3PZ 0.00000 -0.00005 0.00002 -0.00004 -0.00005 70 8 H 1S -0.00005 -0.00011 -0.00005 -0.00004 0.00000 71 2S -0.00023 0.00196 -0.00061 0.00097 0.00174 72 3PX 0.00004 0.00010 0.00008 0.00004 -0.00020 73 3PY 0.00001 0.00013 -0.00002 0.00004 -0.00009 74 3PZ 0.00000 -0.00005 -0.00002 -0.00004 -0.00005 75 9 H 1S -0.00003 -0.00006 0.00000 -0.00001 -0.00028 76 2S -0.00017 0.00231 0.00007 0.00057 0.00123 77 3PX 0.00003 -0.00007 -0.00003 0.00004 -0.00018 78 3PY -0.00001 0.00003 -0.00006 -0.00002 0.00008 79 3PZ 0.00004 0.00013 0.00000 0.00010 -0.00021 80 10 C 1S 0.00001 -0.29990 -0.70084 0.63626 -0.00020 81 2S 0.00009 -0.01506 -0.03523 0.03211 -0.00035 82 2PX 0.00008 -0.00026 -0.00038 0.00025 -0.00053 83 2PY 0.00006 -0.00005 -0.00034 0.00016 -0.00038 84 2PZ -0.00004 0.00008 0.00019 -0.00016 0.00021 85 3S -0.00004 0.00443 0.01086 -0.01147 0.00524 86 3PX -0.00025 0.00063 0.00049 -0.00149 0.00361 87 3PY -0.00018 -0.00045 0.00084 -0.00094 0.00257 88 3PZ 0.00000 0.00003 -0.00010 0.00061 -0.00013 89 4XX -0.00002 0.00270 0.00639 -0.00594 -0.00052 90 4YY 0.00001 0.00270 0.00631 -0.00583 -0.00047 91 4ZZ 0.00003 0.00269 0.00631 -0.00576 -0.00049 92 4XY -0.00005 0.00004 0.00011 -0.00018 -0.00008 93 4XZ 0.00003 -0.00003 -0.00008 0.00009 0.00024 94 4YZ 0.00002 -0.00002 -0.00006 0.00007 0.00017 95 11 H 1S -0.00005 0.00000 0.00012 -0.00006 0.00000 96 2S -0.00023 -0.00125 -0.00122 0.00145 0.00174 97 3PX -0.00001 -0.00008 -0.00003 0.00004 0.00003 98 3PY -0.00004 0.00001 0.00015 -0.00008 0.00022 99 3PZ 0.00000 0.00000 0.00005 -0.00005 -0.00005 100 12 H 1S -0.00003 0.00002 0.00005 -0.00002 -0.00028 101 2S -0.00017 -0.00091 -0.00192 0.00108 0.00123 102 3PX -0.00002 -0.00007 -0.00004 -0.00001 0.00016 103 3PY -0.00002 0.00003 -0.00007 -0.00002 0.00011 104 3PZ 0.00004 -0.00004 -0.00010 0.00013 -0.00021 105 13 H 1S -0.00005 0.00009 0.00007 -0.00007 0.00000 106 2S -0.00023 -0.00008 -0.00187 0.00129 0.00174 107 3PX -0.00004 0.00010 0.00007 -0.00008 0.00021 108 3PY 0.00001 -0.00001 -0.00011 0.00006 -0.00005 109 3PZ 0.00000 0.00003 0.00003 -0.00005 -0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 1 1 S 1S 0.00000 0.00000 0.00279 0.06031 0.00000 2 2S 0.00000 0.00000 -0.01040 -0.27361 0.00000 3 2PX 0.54796 0.82524 -0.00009 0.00000 -0.08398 4 2PY 0.82524 -0.54796 0.00000 0.00000 0.00058 5 2PZ 0.00005 0.00007 0.99108 -0.04217 0.00000 6 3S 0.00000 0.00000 0.00102 0.55704 0.00000 7 3PX 0.01772 0.02669 0.00000 -0.00001 0.19971 8 3PY 0.02669 -0.01772 0.00000 0.00001 -0.00137 9 3PZ 0.00000 0.00000 0.02984 0.10050 0.00000 10 4S 0.00000 0.00000 0.00077 0.13485 0.00000 11 4PX -0.00531 -0.00800 0.00000 0.00000 0.00116 12 4PY -0.00800 0.00531 0.00000 0.00000 -0.00001 13 4PZ 0.00000 0.00000 -0.00845 0.00816 0.00000 14 5XX -0.00046 0.00055 -0.00022 0.00667 0.00650 15 5YY 0.00046 -0.00055 -0.00022 0.00666 -0.00650 16 5ZZ 0.00000 0.00000 0.00078 -0.01054 0.00000 17 5XY -0.00063 -0.00053 0.00000 0.00000 -0.02516 18 5XZ 0.00084 0.00126 0.00000 0.00000 0.03050 19 5YZ 0.00126 -0.00084 0.00000 0.00000 -0.00021 20 2 C 1S 0.00007 -0.00006 0.00000 -0.07439 0.01653 21 2S 0.00141 -0.00114 0.00056 0.14046 -0.03205 22 2PX -0.00021 -0.00012 -0.00004 0.00557 0.02029 23 2PY 0.00068 -0.00058 0.00044 -0.05890 0.00244 24 2PZ 0.00046 -0.00037 0.00006 -0.02361 0.00148 25 3S -0.00344 0.00279 -0.00102 0.11995 -0.03267 26 3PX -0.00016 -0.00005 -0.00007 0.00143 0.00862 27 3PY 0.00079 -0.00065 0.00072 -0.01522 0.00300 28 3PZ 0.00024 -0.00020 -0.00010 -0.00771 0.00095 29 4XX 0.00007 -0.00012 0.00013 -0.00520 0.00106 30 4YY -0.00089 0.00078 -0.00083 0.00494 0.00018 31 4ZZ -0.00021 0.00017 0.00007 -0.00358 0.00062 32 4XY 0.00031 0.00015 0.00011 -0.00112 -0.00192 33 4XZ 0.00027 0.00019 0.00000 -0.00052 -0.00065 34 4YZ -0.00071 0.00061 -0.00002 0.00547 -0.00031 35 3 H 1S 0.00025 -0.00020 0.00015 0.03744 -0.01064 36 2S 0.00102 -0.00083 0.00147 0.00312 -0.00220 37 3PX 0.00005 0.00004 0.00003 0.00009 0.00056 38 3PY -0.00014 0.00012 -0.00035 -0.00090 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3PZ 0.00000 0.00000 0.00000 0.00016 Gross orbital populations: 1 1 1 S 1S 1.99862 2 2S 1.98932 3 2PX 1.98803 4 2PY 1.98803 5 2PZ 1.99106 6 3S 1.43319 7 3PX 0.90910 8 3PY 0.90910 9 3PZ 1.18084 10 4S 0.35912 11 4PX 0.11341 12 4PY 0.11341 13 4PZ 0.38374 14 5XX 0.01477 15 5YY 0.01476 16 5ZZ -0.01922 17 5XY 0.02888 18 5XZ 0.02341 19 5YZ 0.02341 20 2 C 1S 1.99203 21 2S 0.69063 22 2PX 0.75925 23 2PY 0.60678 24 2PZ 0.72604 25 3S 0.71235 26 3PX 0.39686 27 3PY 0.25242 28 3PZ 0.35860 29 4XX -0.00820 30 4YY -0.00578 31 4ZZ -0.00668 32 4XY 0.00503 33 4XZ 0.00364 34 4YZ 0.00511 35 3 H 1S 0.51818 36 2S 0.26811 37 3PX 0.00211 38 3PY 0.00198 39 3PZ 0.00821 40 4 H 1S 0.51495 41 2S 0.25543 42 3PX 0.00554 43 3PY 0.00432 44 3PZ 0.00261 45 5 H 1S 0.51495 46 2S 0.25542 47 3PX 0.00650 48 3PY 0.00335 49 3PZ 0.00261 50 6 C 1S 1.99203 51 2S 0.69063 52 2PX 0.63229 53 2PY 0.73372 54 2PZ 0.72606 55 3S 0.71237 56 3PX 0.27662 57 3PY 0.37270 58 3PZ 0.35859 59 4XX -0.00645 60 4YY -0.00806 61 4ZZ -0.00668 62 4XY 0.00556 63 4XZ 0.00487 64 4YZ 0.00388 65 7 H 1S 0.51495 66 2S 0.25543 67 3PX 0.00224 68 3PY 0.00761 69 3PZ 0.00261 70 8 H 1S 0.51495 71 2S 0.25540 72 3PX 0.00615 73 3PY 0.00369 74 3PZ 0.00261 75 9 H 1S 0.51818 76 2S 0.26810 77 3PX 0.00200 78 3PY 0.00209 79 3PZ 0.00821 80 10 C 1S 1.99203 81 2S 0.69063 82 2PX 0.65748 83 2PY 0.70854 84 2PZ 0.72606 85 3S 0.71234 86 3PX 0.30046 87 3PY 0.34881 88 3PZ 0.35858 89 4XX -0.00701 90 4YY -0.00782 91 4ZZ -0.00668 92 4XY 0.00588 93 4XZ 0.00462 94 4YZ 0.00413 95 11 H 1S 0.51496 96 2S 0.25543 97 3PX 0.00212 98 3PY 0.00773 99 3PZ 0.00261 100 12 H 1S 0.51818 101 2S 0.26810 102 3PX 0.00202 103 3PY 0.00207 104 3PZ 0.00821 105 13 H 1S 0.51495 106 2S 0.25542 107 3PX 0.00700 108 3PY 0.00285 109 3PZ 0.00261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971345 0.250602 -0.032205 -0.030586 -0.030592 0.250605 2 C 0.250602 5.162913 0.376172 0.381891 0.381889 -0.030119 3 H -0.032205 0.376172 0.492229 -0.018451 -0.018451 -0.004103 4 H -0.030586 0.381891 -0.018451 0.462091 -0.014792 -0.000571 5 H -0.030592 0.381889 -0.018451 -0.014792 0.462086 0.002099 6 C 0.250605 -0.030119 -0.004103 -0.000571 0.002099 5.162939 7 H -0.030582 0.002099 0.000005 0.000001 -0.000052 0.381886 8 H -0.030595 -0.000568 -0.000282 0.001492 0.000000 0.381892 9 H -0.032212 -0.004105 0.004028 -0.000283 0.000005 0.376168 10 C 0.250594 -0.030116 -0.004103 0.002099 -0.000571 -0.030108 11 H -0.030590 0.002099 0.000005 -0.000053 0.000001 -0.000575 12 H -0.032211 -0.004102 0.004026 0.000005 -0.000283 -0.004097 13 H -0.030589 -0.000571 -0.000283 0.000001 0.001493 0.002099 7 8 9 10 11 12 1 S -0.030582 -0.030595 -0.032212 0.250594 -0.030590 -0.032211 2 C 0.002099 -0.000568 -0.004105 -0.030116 0.002099 -0.004102 3 H 0.000005 -0.000282 0.004028 -0.004103 0.000005 0.004026 4 H 0.000001 0.001492 -0.000283 0.002099 -0.000053 0.000005 5 H -0.000052 0.000000 0.000005 -0.000571 0.000001 -0.000283 6 C 0.381886 0.381892 0.376168 -0.030108 -0.000575 -0.004097 7 H 0.462082 -0.014789 -0.018444 -0.000577 0.001497 -0.000283 8 H -0.014789 0.462060 -0.018456 0.002099 0.000001 0.000005 9 H -0.018444 -0.018456 0.492231 -0.004093 -0.000282 0.004017 10 C -0.000577 0.002099 -0.004093 5.162882 0.381889 0.376172 11 H 0.001497 0.000001 -0.000282 0.381889 0.462099 -0.018450 12 H -0.000283 0.000005 0.004017 0.376172 -0.018450 0.492241 13 H 0.000001 -0.000052 0.000005 0.381893 -0.014793 -0.018452 13 1 S -0.030589 2 C -0.000571 3 H -0.000283 4 H 0.000001 5 H 0.001493 6 C 0.002099 7 H 0.000001 8 H -0.000052 9 H 0.000005 10 C 0.381893 11 H -0.014793 12 H -0.018452 13 H 0.462084 Mulliken charges: 1 1 S 0.557019 2 C -0.488083 3 H 0.201413 4 H 0.217157 5 H 0.217168 6 C -0.488116 7 H 0.217157 8 H 0.217193 9 H 0.201422 10 C -0.488060 11 H 0.217152 12 H 0.201411 13 H 0.217166 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557019 2 C 0.147655 6 C 0.147656 10 C 0.147670 Electronic spatial extent (au): = 413.9565 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8897 YY= -22.8905 ZZ= -30.6368 XY= -0.0001 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 2.5818 ZZ= -5.1645 XY= -0.0001 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8400 YYY= 2.8844 ZZZ= 5.4632 XYY= -0.8402 XXY= -2.8884 XXZ= -0.7856 XZZ= 0.0006 YZZ= 0.0035 YYZ= -0.7827 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2135 YYYY= -194.1906 ZZZZ= -76.3859 XXXY= 0.0001 XXXZ= 0.7157 YYYX= -0.0022 YYYZ= 2.4756 ZZZX= 0.0006 ZZZY= 0.0040 XXYY= -64.7414 XXZZ= -50.5134 YYZZ= -50.5208 XXYZ= -2.4831 YYXZ= -0.7166 ZZXY= 0.0021 N-N= 1.859409037872D+02 E-N=-1.583506007429D+03 KE= 5.151295304161D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167079 120.978256 2 O -10.418266 15.883042 3 O -10.418264 15.883048 4 O -10.418257 15.882762 5 O -8.225607 18.498356 6 O -6.188212 17.505055 7 O -6.188210 17.505052 8 O -6.182098 17.520705 9 O -1.069069 1.909484 10 O -0.920925 1.421188 11 O -0.920919 1.421193 12 O -0.812073 1.816949 13 O -0.668527 1.045140 14 O -0.662155 1.229650 15 O -0.662150 1.229722 16 O -0.622219 1.050808 17 O -0.622201 1.050889 18 O -0.602687 1.076947 19 O -0.580610 1.397915 20 O -0.580607 1.397950 21 O -0.515127 1.860654 22 V -0.176272 1.786034 23 V -0.176245 1.786168 24 V -0.134277 2.058326 25 V -0.099317 1.259279 26 V -0.058094 0.834313 27 V -0.058067 0.834276 28 V -0.057523 0.915859 29 V -0.027773 1.093760 30 V -0.027741 1.094032 31 V -0.004988 1.016358 32 V -0.004868 1.017017 33 V 0.013581 1.038273 34 V 0.160866 2.140465 35 V 0.176153 2.096393 36 V 0.176173 2.096394 37 V 0.233688 1.721790 38 V 0.233699 1.721831 39 V 0.252718 1.741857 40 V 0.372673 2.079755 41 V 0.396442 1.913001 42 V 0.396451 1.912879 43 V 0.455447 1.831625 44 V 0.487911 1.887085 45 V 0.487990 1.886999 46 V 0.563951 2.278681 47 V 0.585989 1.814212 48 V 0.593015 2.123056 49 V 0.593139 2.123154 50 V 0.650376 2.429964 51 V 0.650387 2.429782 52 V 0.655223 2.418189 53 V 0.669361 2.430604 54 V 0.710685 2.498768 55 V 0.710743 2.499319 56 V 0.717302 2.479339 57 V 0.717344 2.479986 58 V 0.718403 2.508254 59 V 0.803887 2.776212 60 V 0.803894 2.776230 61 V 1.092762 2.266914 62 V 1.107990 2.319160 63 V 1.108013 2.319147 64 V 1.216192 2.475695 65 V 1.240918 2.512697 66 V 1.240943 2.512728 67 V 1.317309 2.585749 68 V 1.317310 2.585751 69 V 1.399001 2.682192 70 V 1.749363 3.571066 71 V 1.818873 2.881893 72 V 1.818917 2.881699 73 V 1.825605 3.154452 74 V 1.825746 2.832275 75 V 1.843941 3.127168 76 V 1.843952 3.127147 77 V 1.873103 3.216757 78 V 1.873109 3.216692 79 V 1.897314 3.267734 80 V 1.913133 3.548059 81 V 1.913150 3.548205 82 V 2.149983 3.284814 83 V 2.149997 3.284836 84 V 2.152241 3.250721 85 V 2.153356 3.310160 86 V 2.163875 3.353571 87 V 2.163900 3.353581 88 V 2.384633 3.474175 89 V 2.422254 3.506792 90 V 2.422273 3.506803 91 V 2.595263 3.785818 92 V 2.595267 3.785824 93 V 2.621321 3.804467 94 V 2.633018 3.774136 95 V 2.638851 3.793502 96 V 2.638857 3.793511 97 V 2.937302 5.040740 98 V 2.990117 4.939137 99 V 2.990122 4.939154 100 V 3.186955 5.071953 101 V 3.202436 5.067520 102 V 3.202454 5.067507 103 V 3.218421 5.054073 104 V 3.226149 5.083284 105 V 3.226160 5.083301 106 V 3.702374 12.397157 107 V 4.206405 10.207286 108 V 4.239936 9.992065 109 V 4.239942 9.992091 Total kinetic energy from orbitals= 5.151295304161D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [S(CH3)3]+ MO+NBO Storage needed: 36272 in NPA, 48039 in NBO ( 917503025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.28725 2 S 1 S Cor( 2S) 1.99923 -8.86852 3 S 1 S Val( 3S) 1.54956 -0.91681 4 S 1 S Ryd( 4S) 0.00229 0.67068 5 S 1 S Ryd( 5S) 0.00001 3.65487 6 S 1 px Cor( 2p) 1.99989 -6.18071 7 S 1 px Val( 3p) 0.96892 -0.39978 8 S 1 px Ryd( 4p) 0.00201 0.19078 9 S 1 py Cor( 2p) 1.99989 -6.18071 10 S 1 py Val( 3p) 0.96893 -0.39978 11 S 1 py Ryd( 4p) 0.00201 0.19078 12 S 1 pz Cor( 2p) 1.99993 -6.17628 13 S 1 pz Val( 3p) 1.55202 -0.45672 14 S 1 pz Ryd( 4p) 0.00718 0.19706 15 S 1 dxy Ryd( 3d) 0.00721 0.76520 16 S 1 dxz Ryd( 3d) 0.00688 0.74525 17 S 1 dyz Ryd( 3d) 0.00688 0.74518 18 S 1 dx2y2 Ryd( 3d) 0.00721 0.76523 19 S 1 dz2 Ryd( 3d) 0.00309 0.69975 20 C 2 S Cor( 1S) 1.99943 -10.30668 21 C 2 S Val( 2S) 1.21218 -0.55114 22 C 2 S Ryd( 3S) 0.00152 0.95248 23 C 2 S Ryd( 4S) 0.00002 4.06515 24 C 2 px Val( 2p) 1.31669 -0.32600 25 C 2 px Ryd( 3p) 0.00078 0.46802 26 C 2 py Val( 2p) 1.05584 -0.35243 27 C 2 py Ryd( 3p) 0.00207 0.43680 28 C 2 pz Val( 2p) 1.25254 -0.32722 29 C 2 pz Ryd( 3p) 0.00068 0.42904 30 C 2 dxy Ryd( 3d) 0.00044 2.07069 31 C 2 dxz Ryd( 3d) 0.00056 1.93033 32 C 2 dyz Ryd( 3d) 0.00099 1.82257 33 C 2 dx2y2 Ryd( 3d) 0.00103 1.91771 34 C 2 dz2 Ryd( 3d) 0.00077 2.25676 35 H 3 S Val( 1S) 0.71950 -0.10096 36 H 3 S Ryd( 2S) 0.00141 0.45782 37 H 3 px Ryd( 2p) 0.00003 2.11388 38 H 3 py Ryd( 2p) 0.00007 2.07257 39 H 3 pz Ryd( 2p) 0.00038 2.80437 40 H 4 S Val( 1S) 0.70160 -0.09034 41 H 4 S Ryd( 2S) 0.00058 0.44964 42 H 4 px Ryd( 2p) 0.00022 2.52804 43 H 4 py Ryd( 2p) 0.00020 2.30312 44 H 4 pz Ryd( 2p) 0.00008 2.16753 45 H 5 S Val( 1S) 0.70160 -0.09034 46 H 5 S Ryd( 2S) 0.00058 0.44965 47 H 5 px Ryd( 2p) 0.00027 2.63197 48 H 5 py Ryd( 2p) 0.00015 2.19901 49 H 5 pz Ryd( 2p) 0.00008 2.16775 50 C 6 S Cor( 1S) 1.99943 -10.30668 51 C 6 S Val( 2S) 1.21218 -0.55114 52 C 6 S Ryd( 3S) 0.00152 0.95245 53 C 6 S Ryd( 4S) 0.00002 4.06515 54 C 6 px Val( 2p) 1.09949 -0.34801 55 C 6 px Ryd( 3p) 0.00185 0.44201 56 C 6 py Val( 2p) 1.27304 -0.33043 57 C 6 py Ryd( 3p) 0.00100 0.46278 58 C 6 pz Val( 2p) 1.25255 -0.32722 59 C 6 pz Ryd( 3p) 0.00068 0.42904 60 C 6 dxy Ryd( 3d) 0.00078 1.98147 61 C 6 dxz Ryd( 3d) 0.00092 1.84103 62 C 6 dyz Ryd( 3d) 0.00063 1.91191 63 C 6 dx2y2 Ryd( 3d) 0.00069 2.00690 64 C 6 dz2 Ryd( 3d) 0.00077 2.25676 65 H 7 S Val( 1S) 0.70160 -0.09036 66 H 7 S Ryd( 2S) 0.00058 0.44966 67 H 7 px Ryd( 2p) 0.00008 2.09543 68 H 7 py Ryd( 2p) 0.00034 2.73602 69 H 7 pz Ryd( 2p) 0.00008 2.16718 70 H 8 S Val( 1S) 0.70159 -0.09033 71 H 8 S Ryd( 2S) 0.00058 0.44965 72 H 8 px Ryd( 2p) 0.00029 2.51681 73 H 8 py Ryd( 2p) 0.00012 2.31385 74 H 8 pz Ryd( 2p) 0.00008 2.16813 75 H 9 S Val( 1S) 0.71949 -0.10095 76 H 9 S Ryd( 2S) 0.00141 0.45778 77 H 9 px Ryd( 2p) 0.00007 2.07947 78 H 9 py Ryd( 2p) 0.00004 2.10698 79 H 9 pz Ryd( 2p) 0.00038 2.80438 80 C 10 S Cor( 1S) 1.99943 -10.30668 81 C 10 S Val( 2S) 1.21218 -0.55113 82 C 10 S Ryd( 3S) 0.00152 0.95246 83 C 10 S Ryd( 4S) 0.00002 4.06515 84 C 10 px Val( 2p) 1.14260 -0.34364 85 C 10 px Ryd( 3p) 0.00164 0.44718 86 C 10 py Val( 2p) 1.22993 -0.33479 87 C 10 py Ryd( 3p) 0.00121 0.45764 88 C 10 pz Val( 2p) 1.25255 -0.32721 89 C 10 pz Ryd( 3p) 0.00068 0.42904 90 C 10 dxy Ryd( 3d) 0.00099 1.92970 91 C 10 dxz Ryd( 3d) 0.00085 1.85851 92 C 10 dyz Ryd( 3d) 0.00070 1.89442 93 C 10 dx2y2 Ryd( 3d) 0.00049 2.05869 94 C 10 dz2 Ryd( 3d) 0.00077 2.25677 95 H 11 S Val( 1S) 0.70161 -0.09035 96 H 11 S Ryd( 2S) 0.00058 0.44966 97 H 11 px Ryd( 2p) 0.00006 2.09780 98 H 11 py Ryd( 2p) 0.00036 2.73334 99 H 11 pz Ryd( 2p) 0.00008 2.16758 100 H 12 S Val( 1S) 0.71950 -0.10094 101 H 12 S Ryd( 2S) 0.00141 0.45778 102 H 12 px Ryd( 2p) 0.00006 2.08631 103 H 12 py Ryd( 2p) 0.00005 2.10016 104 H 12 pz Ryd( 2p) 0.00038 2.80439 105 H 13 S Val( 1S) 0.70160 -0.09035 106 H 13 S Ryd( 2S) 0.00058 0.44965 107 H 13 px Ryd( 2p) 0.00033 2.62314 108 H 13 py Ryd( 2p) 0.00008 2.20786 109 H 13 pz Ryd( 2p) 0.00008 2.16771 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91686 9.99896 5.03943 0.04475 15.08314 C 2 -0.84555 1.99943 4.83726 0.00887 6.84555 H 3 0.27861 0.00000 0.71950 0.00189 0.72139 H 4 0.29733 0.00000 0.70160 0.00107 0.70267 H 5 0.29733 0.00000 0.70160 0.00107 0.70267 C 6 -0.84556 1.99943 4.83726 0.00887 6.84556 H 7 0.29732 0.00000 0.70160 0.00107 0.70268 H 8 0.29733 0.00000 0.70159 0.00107 0.70267 H 9 0.27861 0.00000 0.71949 0.00189 0.72139 C 10 -0.84555 1.99943 4.83725 0.00886 6.84555 H 11 0.29732 0.00000 0.70161 0.00107 0.70268 H 12 0.27861 0.00000 0.71950 0.00189 0.72139 H 13 0.29733 0.00000 0.70160 0.00107 0.70267 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) C 2 [core]2S( 1.21)2p( 3.63) H 3 1S( 0.72) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) C 10 [core]2S( 1.21)2p( 3.63) H 11 1S( 0.70) H 12 1S( 0.72) H 13 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83522 0.16478 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83799 ( 99.377% of 26) ================== ============================ Total Lewis 41.83522 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12488 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16478 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98631) BD ( 1) S 1 - C 2 ( 51.33%) 0.7164* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.0764 0.0034 0.0000 0.8083 -0.0356 0.0000 0.4038 0.0259 -0.0093 -0.0058 0.0617 -0.0486 -0.0051 ( 48.67%) 0.6976* C 2 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.0770 -0.0006 -0.8145 0.0063 -0.3635 -0.0098 -0.0050 -0.0023 0.0239 -0.0261 -0.0096 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.33%) 0.7164* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 0.7382 -0.0325 0.0000 -0.3379 0.0149 0.0000 0.4039 0.0260 -0.0374 0.0564 -0.0258 0.0323 -0.0051 ( 48.67%) 0.6976* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.7439 0.0058 0.3405 -0.0027 -0.3635 -0.0098 -0.0201 0.0218 -0.0100 0.0173 -0.0096 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.33%) 0.7164* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 -0.6617 0.0291 0.0000 -0.4703 0.0207 0.0000 0.4039 0.0259 0.0467 -0.0506 -0.0359 0.0163 -0.0051 ( 48.67%) 0.6976* C 10 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.6669 -0.0052 0.4739 -0.0037 -0.3635 -0.0098 0.0251 -0.0196 -0.0139 0.0087 -0.0096 4. (1.99412) BD ( 1) C 2 - H 3 ( 64.23%) 0.8014* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0086 -0.0019 -0.0933 0.0201 0.8473 0.0075 -0.0004 0.0008 -0.0088 -0.0023 0.0193 ( 35.77%) 0.5981* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0002 -0.0019 -0.0226 5. (1.98721) BD ( 1) C 2 - H 4 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6662 -0.0065 0.4647 0.0130 -0.2729 0.0079 0.0118 -0.0139 -0.0057 0.0094 -0.0059 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0157 -0.0157 0.0058 6. (1.98721) BD ( 1) C 2 - H 5 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7413 -0.0039 -0.3318 -0.0140 0.2733 -0.0079 0.0075 -0.0147 0.0030 -0.0131 0.0059 ( 35.17%) 0.5931* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0184 0.0125 -0.0058 7. (1.98721) BD ( 1) C 6 - H 7 ( 64.83%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.0689 0.0145 -0.8096 -0.0009 -0.2723 0.0079 0.0023 0.0020 0.0149 -0.0150 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0057 0.0215 0.0058 8. (1.98721) BD ( 1) C 6 - H 8 ( 64.83%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6580 0.0102 0.4756 -0.0104 -0.2740 0.0079 0.0151 -0.0100 -0.0113 0.0000 -0.0058 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0200 -0.0097 0.0058 9. (1.99412) BD ( 1) C 6 - H 9 ( 64.23%) 0.8014* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0848 0.0184 0.0400 -0.0084 0.8473 0.0075 -0.0018 -0.0080 0.0037 0.0015 0.0193 ( 35.77%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0017 0.0007 -0.0226 10. (1.98721) BD ( 1) C 10 - H 11 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.0835 -0.0141 -0.8079 -0.0036 -0.2730 0.0079 -0.0076 -0.0048 0.0143 -0.0131 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0016 0.0222 0.0058 11. (1.99412) BD ( 1) C 10 - H 12 ( 64.23%) 0.8014* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0763 -0.0165 0.0544 -0.0117 0.8473 0.0075 0.0022 0.0072 0.0051 0.0008 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0015 0.0011 -0.0226 12. (1.98721) BD ( 1) C 10 - H 13 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7355 -0.0080 0.3444 -0.0121 -0.2733 0.0079 -0.0141 0.0119 -0.0092 0.0055 -0.0059 ( 35.17%) 0.5931* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0215 -0.0058 0.0058 13. (2.00000) CR ( 1) S 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 0.0000 0.0000 0.0000 0.0000 14. (1.99923) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99989) CR ( 3) S 1 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. (1.99989) CR ( 4) S 1 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. (1.99993) CR ( 5) S 1 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97342) LP ( 1) S 1 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00672) RY*( 1) S 1 s( 23.81%)p 1.43( 34.10%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4877 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0394 -0.5827 -0.0001 0.0000 0.0001 -0.0002 0.6488 23. (0.00450) RY*( 2) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0451 0.0707 0.0000 0.0126 0.0196 0.0000 0.0000 0.0000 0.9745 0.1988 0.0555 -0.0110 0.0001 24. (0.00450) RY*( 3) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0125 -0.0196 0.0000 0.0451 0.0708 0.0000 0.0000 0.0000 0.0110 -0.0555 0.1990 0.9745 0.0001 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0004 0.0000 -0.0847 0.0495 0.0000 0.0000 0.0001 -0.0553 -0.0113 0.9735 -0.1985 -0.0001 26. (0.00137) RY*( 5) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0848 0.0490 0.0000 -0.0010 0.0002 0.0000 0.0000 -0.0001 -0.1982 0.9736 0.0113 0.0553 0.0000 27. (0.00075) RY*( 6) S 1 s( 70.44%)p 0.38( 26.89%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8380 0.0453 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0186 0.5182 0.0000 0.0000 0.0000 -0.0001 -0.1636 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0002 -0.0180 0.0004 -0.0603 -0.0618 0.0001 29. (0.00012) RY*( 8) S 1 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 0.9951 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 -0.0618 -0.0598 -0.0002 0.0179 0.0000 30. (0.00000) RY*( 9) S 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 31. (0.00000) RY*(10) S 1 s( 5.81%)p 6.70( 38.97%)d 9.50( 55.21%) 32. (0.00237) RY*( 1) C 2 s( 47.71%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 -0.0016 -0.0603 0.0169 0.6369 -0.0019 -0.1352 -0.0081 -0.0239 0.2520 -0.0424 0.1705 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0001 0.0000 0.0110 0.8943 0.0011 0.0847 0.0000 0.0000 -0.4247 -0.0770 -0.0073 0.0810 0.0000 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 -0.0016 0.0256 0.0166 -0.2701 0.0116 -0.8558 -0.0279 0.0172 -0.1814 -0.1464 -0.2868 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.07( 25.28%)d81.96( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0018 -0.0444 -0.0194 0.4692 -0.0026 0.1739 -0.0007 0.0652 -0.6888 -0.0037 -0.5094 36. (0.00005) RY*( 5) C 2 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 37. (0.00002) RY*( 6) C 2 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 38. (0.00000) RY*( 7) C 2 s( 0.01%)p 1.00( 1.45%)d67.75( 98.54%) 39. (0.00000) RY*( 8) C 2 s( 97.96%)p 0.01( 0.88%)d 0.01( 1.16%) 40. (0.00000) RY*( 9) C 2 s( 23.31%)p 0.64( 14.88%)d 2.65( 61.81%) 41. (0.00001) RY*(10) C 2 s( 8.07%)p 0.85( 6.85%)d10.55( 85.08%) 42. (0.00145) RY*( 1) H 3 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0133 -0.1407 0.0014 43. (0.00005) RY*( 2) H 3 s( 1.94%)p50.44( 98.06%) 44. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.11%)p99.99( 99.89%) 46. (0.00060) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0565 -0.1338 -0.1416 47. (0.00005) RY*( 2) H 4 s( 3.21%)p30.11( 96.79%) 48. (0.00004) RY*( 3) H 4 s( 0.82%)p99.99( 99.18%) 49. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 50. (0.00060) RY*( 1) H 5 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0303 -0.1420 -0.1417 51. (0.00005) RY*( 2) H 5 s( 3.21%)p30.12( 96.79%) 52. (0.00004) RY*( 3) H 5 s( 0.82%)p99.99( 99.18%) 53. (0.00001) RY*( 4) H 5 s( 0.13%)p99.99( 99.87%) 54. (0.00237) RY*( 1) C 6 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0155 0.5816 -0.0071 -0.2665 -0.0019 -0.1353 -0.0326 0.2302 -0.1052 0.0282 0.1705 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0002 0.0000 0.0046 0.3740 0.0101 0.8167 0.0000 -0.0003 -0.2825 -0.0321 -0.0704 -0.3274 0.0000 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0151 -0.2468 -0.0069 0.1128 0.0117 -0.8558 -0.1127 -0.1657 0.0758 0.0974 -0.2869 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.12( 25.28%)d82.09( 73.82%) 0.0000 -0.0133 -0.0276 0.0897 -0.0178 0.4286 0.0081 -0.1961 -0.0026 0.1740 -0.0028 -0.6292 0.2876 0.0025 -0.5095 58. (0.00005) RY*( 5) C 6 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 59. (0.00001) RY*( 6) C 6 s( 4.22%)p 3.31( 13.93%)d19.42( 81.85%) 60. (0.00000) RY*( 7) C 6 s( 97.96%)p 0.01( 0.86%)d 0.01( 1.18%) 61. (0.00000) RY*( 8) C 6 s( 0.94%)p 1.38( 1.29%)d99.99( 97.77%) 62. (0.00001) RY*( 9) C 6 s( 15.95%)p 1.06( 16.87%)d 4.21( 67.18%) 63. (0.00001) RY*(10) C 6 s( 10.29%)p 0.87( 9.00%)d 7.84( 80.70%) 64. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1442 0.0180 -0.1417 65. (0.00005) RY*( 2) H 7 s( 3.22%)p30.10( 96.78%) 66. (0.00004) RY*( 3) H 7 s( 0.82%)p99.99( 99.18%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00060) RY*( 1) H 8 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1078 0.0972 -0.1418 69. (0.00005) RY*( 2) H 8 s( 1.25%)p79.16( 98.75%) 70. (0.00004) RY*( 3) H 8 s( 2.79%)p34.84( 97.21%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00145) RY*( 1) H 9 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1284 0.0590 0.0014 73. (0.00005) RY*( 2) H 9 s( 1.94%)p50.43( 98.06%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.10%)p99.99( 99.90%) 76. (0.00237) RY*( 1) C 10 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 -0.0139 -0.5214 -0.0099 -0.3707 -0.0019 -0.1353 0.0407 -0.2064 -0.1466 0.0142 0.1705 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0001 0.0000 -0.0064 -0.5204 0.0090 0.7321 0.0000 -0.0003 0.1422 0.0448 -0.0631 -0.4084 0.0000 78. (0.00042) RY*( 3) C 10 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 -0.0136 0.2213 -0.0096 0.1570 0.0117 -0.8558 0.1407 0.1486 0.1056 0.0491 -0.2869 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.13( 25.29%)d82.13( 73.82%) 0.0000 -0.0133 -0.0276 0.0897 0.0159 -0.3842 0.0113 -0.2731 -0.0026 0.1740 0.0037 0.5639 0.4006 0.0012 -0.5096 80. (0.00005) RY*( 5) C 10 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.65%) 81. (0.00002) RY*( 6) C 10 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 82. (0.00000) RY*( 7) C 10 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 83. (0.00000) RY*( 8) C 10 s( 1.65%)p 1.57( 2.59%)d58.06( 95.76%) 84. (0.00000) RY*( 9) C 10 s( 10.85%)p 0.58( 6.28%)d 7.64( 82.87%) 85. (0.00001) RY*(10) C 10 s( 18.90%)p 0.76( 14.34%)d 3.53( 66.77%) 86. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1382 0.0447 -0.1417 87. (0.00005) RY*( 2) H 11 s( 3.21%)p30.11( 96.79%) 88. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 89. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 90. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1152 0.0819 0.0014 91. (0.00004) RY*( 2) H 12 s( 1.32%)p74.95( 98.68%) 92. (0.00004) RY*( 3) H 12 s( 0.63%)p99.99( 99.37%) 93. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 94. (0.00060) RY*( 1) H 13 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0877 0.1158 -0.1417 95. (0.00005) RY*( 2) H 13 s( 1.52%)p64.85( 98.48%) 96. (0.00004) RY*( 3) H 13 s( 2.52%)p38.70( 97.48%) 97. (0.00001) RY*( 4) H 13 s( 0.13%)p99.99( 99.87%) 98. (0.02231) BD*( 1) S 1 - C 2 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.0764 -0.0034 0.0000 -0.8083 0.0356 0.0000 -0.4038 -0.0259 0.0093 0.0058 -0.0617 0.0486 0.0051 ( 51.33%) -0.7164* C 2 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.0770 0.0006 0.8145 -0.0063 0.3635 0.0098 0.0050 0.0023 -0.0239 0.0261 0.0096 99. (0.02231) BD*( 1) S 1 - C 6 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.7382 0.0325 0.0000 0.3379 -0.0149 0.0000 -0.4039 -0.0260 0.0374 -0.0564 0.0258 -0.0323 0.0051 ( 51.33%) -0.7164* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7439 -0.0058 -0.3405 0.0027 0.3635 0.0098 0.0201 -0.0218 0.0100 -0.0173 0.0096 100. (0.02231) BD*( 1) S 1 - C 10 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 0.6617 -0.0291 0.0000 0.4703 -0.0207 0.0000 -0.4039 -0.0259 -0.0467 0.0506 0.0359 -0.0163 0.0051 ( 51.33%) -0.7164* C 10 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.6669 0.0052 -0.4739 0.0037 0.3635 0.0098 -0.0251 0.0196 0.0139 -0.0087 0.0096 101. (0.01011) BD*( 1) C 2 - H 3 ( 35.77%) 0.5981* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0086 0.0019 0.0933 -0.0201 -0.8473 -0.0075 0.0004 -0.0008 0.0088 0.0023 -0.0193 ( 64.23%) -0.8014* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0002 0.0019 0.0226 102. (0.00461) BD*( 1) C 2 - H 4 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6662 0.0065 -0.4647 -0.0130 0.2729 -0.0079 -0.0118 0.0139 0.0057 -0.0094 0.0059 ( 64.83%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0157 0.0157 -0.0058 103. (0.00461) BD*( 1) C 2 - H 5 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7413 0.0039 0.3318 0.0140 -0.2733 0.0079 -0.0075 0.0147 -0.0030 0.0131 -0.0059 ( 64.83%) -0.8051* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0184 -0.0125 0.0058 104. (0.00460) BD*( 1) C 6 - H 7 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.0689 -0.0145 0.8096 0.0009 0.2723 -0.0079 -0.0023 -0.0020 -0.0149 0.0150 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0057 -0.0215 -0.0058 105. (0.00461) BD*( 1) C 6 - H 8 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6580 -0.0102 -0.4756 0.0104 0.2740 -0.0079 -0.0151 0.0100 0.0113 0.0000 0.0058 ( 64.83%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0200 0.0097 -0.0058 106. (0.01010) BD*( 1) C 6 - H 9 ( 35.77%) 0.5981* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0848 -0.0184 -0.0400 0.0084 -0.8473 -0.0075 0.0018 0.0080 -0.0037 -0.0015 -0.0193 ( 64.23%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0017 -0.0007 0.0226 107. (0.00461) BD*( 1) C 10 - H 11 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.0835 0.0141 0.8079 0.0036 0.2730 -0.0079 0.0076 0.0048 -0.0143 0.0131 0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0016 -0.0222 -0.0058 108. (0.01011) BD*( 1) C 10 - H 12 ( 35.77%) 0.5981* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 -0.0763 0.0165 -0.0544 0.0117 -0.8473 -0.0075 -0.0022 -0.0072 -0.0051 -0.0008 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0015 -0.0011 0.0226 109. (0.00461) BD*( 1) C 10 - H 13 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7355 0.0080 -0.3444 0.0121 0.2733 -0.0079 0.0141 -0.0119 0.0092 -0.0055 0.0059 ( 64.83%) -0.8051* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0215 0.0058 -0.0058 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - C 2 64.4 95.4 61.0 95.4 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 64.4 335.4 61.0 335.4 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 64.4 215.4 61.0 215.4 3.4 -- -- -- 21. LP ( 1) S 1 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - C 2 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /104. BD*( 1) C 6 - H 7 1.21 1.10 0.033 1. BD ( 1) S 1 - C 2 /107. BD*( 1) C 10 - H 11 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /103. BD*( 1) C 2 - H 5 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 /109. BD*( 1) C 10 - H 13 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 /102. BD*( 1) C 2 - H 4 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 /105. BD*( 1) C 6 - H 8 1.21 1.10 0.033 5. BD ( 1) C 2 - H 4 / 23. RY*( 2) S 1 0.50 1.43 0.024 5. BD ( 1) C 2 - H 4 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 6. BD ( 1) C 2 - H 5 / 23. RY*( 2) S 1 0.65 1.43 0.027 6. BD ( 1) C 2 - H 5 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 7. BD ( 1) C 6 - H 7 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 8. BD ( 1) C 6 - H 8 / 24. RY*( 3) S 1 0.58 1.43 0.026 8. BD ( 1) C 6 - H 8 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 10. BD ( 1) C 10 - H 11 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 12. BD ( 1) C 10 - H 13 / 24. RY*( 3) S 1 0.66 1.43 0.028 12. BD ( 1) C 10 - H 13 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.61 10.79 0.073 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.63 10.82 0.074 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.63 10.82 0.074 18. CR ( 1) C 2 / 98. BD*( 1) S 1 - C 2 0.93 10.24 0.087 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.63 10.82 0.074 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.63 10.82 0.074 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.61 10.79 0.073 19. CR ( 1) C 6 / 99. BD*( 1) S 1 - C 6 0.93 10.24 0.087 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.63 10.82 0.074 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.61 10.79 0.073 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.63 10.82 0.074 20. CR ( 1) C 10 /100. BD*( 1) S 1 - C 10 0.93 10.24 0.087 21. LP ( 1) S 1 /101. BD*( 1) C 2 - H 3 2.32 1.02 0.043 21. LP ( 1) S 1 /106. BD*( 1) C 6 - H 9 2.32 1.02 0.043 21. LP ( 1) S 1 /108. BD*( 1) C 10 - H 12 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) S 1 - C 2 1.98631 -0.83005 107(v),104(v),99(g),100(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83004 103(v),109(v),100(g),98(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.83006 102(v),105(v),99(g),98(g) 4. BD ( 1) C 2 - H 3 1.99412 -0.72709 5. BD ( 1) C 2 - H 4 1.98721 -0.72255 100(v),23(v) 6. BD ( 1) C 2 - H 5 1.98721 -0.72255 99(v),23(v) 7. BD ( 1) C 6 - H 7 1.98721 -0.72256 98(v) 8. BD ( 1) C 6 - H 8 1.98721 -0.72255 100(v),24(v) 9. BD ( 1) C 6 - H 9 1.99412 -0.72709 10. BD ( 1) C 10 - H 11 1.98721 -0.72255 98(v) 11. BD ( 1) C 10 - H 12 1.99412 -0.72709 12. BD ( 1) C 10 - H 13 1.98721 -0.72255 99(v),24(v) 13. CR ( 1) S 1 2.00000 -88.28724 14. CR ( 2) S 1 1.99923 -8.86854 15. CR ( 3) S 1 1.99989 -6.18071 16. CR ( 4) S 1 1.99989 -6.18071 17. CR ( 5) S 1 1.99993 -6.17626 18. CR ( 1) C 2 1.99942 -10.30644 98(g),46(v),50(v),42(v) 19. CR ( 1) C 6 1.99942 -10.30644 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30644 100(g),86(v),94(v),90(v) 21. LP ( 1) S 1 1.97342 -0.75308 101(v),106(v),108(v) 22. RY*( 1) S 1 0.00672 0.32858 23. RY*( 2) S 1 0.00450 0.70724 24. RY*( 3) S 1 0.00450 0.70721 25. RY*( 4) S 1 0.00137 0.78729 26. RY*( 5) S 1 0.00137 0.78724 27. RY*( 6) S 1 0.00075 0.66086 28. RY*( 7) S 1 0.00012 0.18382 29. RY*( 8) S 1 0.00012 0.18386 30. RY*( 9) S 1 0.00000 3.66841 31. RY*( 10) S 1 0.00000 0.56724 32. RY*( 1) C 2 0.00237 0.91170 33. RY*( 2) C 2 0.00088 0.76695 34. RY*( 3) C 2 0.00042 0.69075 35. RY*( 4) C 2 0.00013 1.53347 36. RY*( 5) C 2 0.00005 1.37093 37. RY*( 6) C 2 0.00002 1.56589 38. RY*( 7) C 2 0.00000 2.13760 39. RY*( 8) C 2 0.00000 3.99262 40. RY*( 9) C 2 0.00000 1.52290 41. RY*( 10) C 2 0.00001 1.84134 42. RY*( 1) H 3 0.00145 0.48437 43. RY*( 2) H 3 0.00005 2.09400 44. RY*( 3) H 3 0.00003 2.11426 45. RY*( 4) H 3 0.00000 2.74954 46. RY*( 1) H 4 0.00060 0.51084 47. RY*( 2) H 4 0.00005 2.07653 48. RY*( 3) H 4 0.00004 2.09438 49. RY*( 4) H 4 0.00001 2.76138 50. RY*( 1) H 5 0.00060 0.51085 51. RY*( 2) H 5 0.00005 2.07660 52. RY*( 3) H 5 0.00004 2.09436 53. RY*( 4) H 5 0.00001 2.76137 54. RY*( 1) C 6 0.00237 0.91162 55. RY*( 2) C 6 0.00088 0.76698 56. RY*( 3) C 6 0.00042 0.69082 57. RY*( 4) C 6 0.00013 1.53338 58. RY*( 5) C 6 0.00005 1.37100 59. RY*( 6) C 6 0.00001 1.76566 60. RY*( 7) C 6 0.00000 3.99308 61. RY*( 8) C 6 0.00000 1.92729 62. RY*( 9) C 6 0.00001 1.57141 63. RY*( 10) C 6 0.00001 1.80285 64. RY*( 1) H 7 0.00060 0.51090 65. RY*( 2) H 7 0.00005 2.07651 66. RY*( 3) H 7 0.00004 2.09436 67. RY*( 4) H 7 0.00001 2.76131 68. RY*( 1) H 8 0.00060 0.51085 69. RY*( 2) H 8 0.00005 2.11533 70. RY*( 3) H 8 0.00004 2.05567 71. RY*( 4) H 8 0.00001 2.76139 72. RY*( 1) H 9 0.00145 0.48434 73. RY*( 2) H 9 0.00005 2.09399 74. RY*( 3) H 9 0.00003 2.11425 75. RY*( 4) H 9 0.00000 2.74955 76. RY*( 1) C 10 0.00237 0.91166 77. RY*( 2) C 10 0.00088 0.76702 78. RY*( 3) C 10 0.00042 0.69085 79. RY*( 4) C 10 0.00013 1.53339 80. RY*( 5) C 10 0.00005 1.37093 81. RY*( 6) C 10 0.00002 1.56572 82. RY*( 7) C 10 0.00000 3.99300 83. RY*( 8) C 10 0.00000 2.08646 84. RY*( 9) C 10 0.00000 1.81284 85. RY*( 10) C 10 0.00001 1.60230 86. RY*( 1) H 11 0.00060 0.51088 87. RY*( 2) H 11 0.00005 2.07655 88. RY*( 3) H 11 0.00004 2.09438 89. RY*( 4) H 11 0.00001 2.76137 90. RY*( 1) H 12 0.00145 0.48433 91. RY*( 2) H 12 0.00004 2.10052 92. RY*( 3) H 12 0.00004 2.10771 93. RY*( 4) H 12 0.00000 2.74958 94. RY*( 1) H 13 0.00060 0.51085 95. RY*( 2) H 13 0.00005 2.11098 96. RY*( 3) H 13 0.00004 2.05996 97. RY*( 4) H 13 0.00001 2.76137 98. BD*( 1) S 1 - C 2 0.02231 -0.06536 99. BD*( 1) S 1 - C 6 0.02231 -0.06537 100. BD*( 1) S 1 - C 10 0.02231 -0.06535 101. BD*( 1) C 2 - H 3 0.01011 0.26311 102. BD*( 1) C 2 - H 4 0.00461 0.26955 103. BD*( 1) C 2 - H 5 0.00461 0.26955 104. BD*( 1) C 6 - H 7 0.00460 0.26953 105. BD*( 1) C 6 - H 8 0.00461 0.26956 106. BD*( 1) C 6 - H 9 0.01010 0.26314 107. BD*( 1) C 10 - H 11 0.00461 0.26955 108. BD*( 1) C 10 - H 12 0.01011 0.26315 109. BD*( 1) C 10 - H 13 0.00461 0.26954 ------------------------------- Total Lewis 41.83522 ( 99.6077%) Valence non-Lewis 0.12488 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\10-Fe b-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[S(CH3) 3]+ MO+NBO\\1,1\S,0,-0.000001,0.00004,-0.521182\C,0,0.153597,-1.636935 ,0.265426\H,0,0.14501,-1.54209,1.352658\H,0,-0.684662,-2.243334,-0.082 646\H,0,1.08972,-2.07706,-0.083165\C,0,-1.494491,0.685428,0.265466\H,0 ,-1.599973,1.714925,-0.08176\H,0,-2.343789,0.09542,-0.084004\H,0,-1.40 851,0.644405,1.352686\C,0,1.340894,0.951447,0.265471\H,0,1.253743,1.98 2333,-0.082703\H,0,1.263306,0.896141,1.352684\H,0,2.285164,0.528988,-0 .08302\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.6832658\RMSD=3.868e -09\Dipole=-0.0000244,0.0000043,0.3797017\Quadrupole=1.9201206,1.91952 84,-3.839649,-0.0000435,0.0000118,0.0000509\PG=C01 [X(C3H9S1)]\\@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 32.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 22:32:35 2015.