Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73427/Gau-7127.inp -scrdir=/home/scan-user-1/run/73427/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3926864.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------------- Sulphonium MO Analysis ---------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.02306 -0.32638 -0.00033 C 0.76282 -1.97074 0.00002 H 0.41281 -2.49693 0.89006 H 0.41601 -2.49576 -0.89196 H 1.85002 -1.87569 0.00204 C 0.76163 0.49436 1.42546 H 0.41163 1.52824 1.43708 H 0.41375 -0.01682 2.325 H 1.84897 0.44845 1.34307 C 0.76679 0.49624 -1.42218 H 0.42246 -0.014 -2.32363 H 0.41655 1.53003 -1.43393 H 1.85381 0.45052 -1.33573 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.023058 -0.326380 -0.000326 2 6 0 0.762817 -1.970741 0.000019 3 1 0 0.412810 -2.496925 0.890057 4 1 0 0.416012 -2.495764 -0.891957 5 1 0 1.850022 -1.875685 0.002036 6 6 0 0.761628 0.494362 1.425457 7 1 0 0.411626 1.528241 1.437082 8 1 0 0.413749 -0.016824 2.324997 9 1 0 1.848965 0.448445 1.343068 10 6 0 0.766785 0.496237 -1.422181 11 1 0 0.422457 -0.013997 -2.323626 12 1 0 0.416545 1.530034 -1.433927 13 1 0 1.853813 0.450522 -1.335726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822505 0.000000 3 H 2.386217 1.091578 0.000000 4 H 2.386214 1.091579 1.782017 0.000000 5 H 2.430798 1.091354 1.800028 1.800030 0.000000 6 C 1.822692 2.847562 3.058779 3.798778 2.971170 7 H 2.386360 3.798863 4.062167 4.649415 3.964222 8 H 2.386159 3.056986 2.865302 4.061274 3.303694 9 H 2.430953 2.972534 3.308015 3.964475 2.683272 10 C 1.822697 2.847569 3.798785 3.058799 2.971163 11 H 2.386166 3.056799 4.061131 2.865115 3.303412 12 H 2.386365 3.798886 4.649443 4.062116 3.964312 13 H 2.430950 2.972710 3.964599 3.308293 2.683442 6 7 8 9 10 6 C 0.000000 7 H 1.091578 0.000000 8 H 1.091560 1.782028 0.000000 9 H 1.091420 1.800206 1.800140 0.000000 10 C 2.847644 3.060483 3.798580 2.969849 0.000000 11 H 3.798564 4.064670 4.648632 3.961493 1.091560 12 H 3.060682 2.871014 4.064762 3.306564 1.091578 13 H 2.969667 3.306032 3.961451 2.678799 1.091419 11 12 13 11 H 0.000000 12 H 1.782030 0.000000 13 H 1.800140 1.800203 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 0.000002 0.000056 -0.521302 2 6 0 0.058100 1.642936 0.265522 3 1 0 0.967141 2.136919 -0.082569 4 1 0 -0.813763 2.199905 -0.082594 5 1 0 0.054704 1.547312 1.352674 6 6 0 1.393879 -0.871881 0.265490 7 1 0 1.368921 -1.905329 -0.085088 8 1 0 2.311872 -0.393229 -0.080465 9 1 0 1.311206 -0.823585 1.352702 10 6 0 -1.451986 -0.771249 0.265490 11 1 0 -2.333848 -0.228720 -0.080175 12 1 0 -1.500297 -1.803774 -0.085368 13 1 0 -1.365931 -0.729233 1.352699 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075207 5.9072083 3.6668692 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9444622056 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683277202 A.U. after 11 cycles Convg = 0.4726D-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 -10.41828 -10.41827 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06909 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66857 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62223 -0.62219 -0.60267 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17630 -0.17622 -0.13428 -0.09931 -0.05815 Alpha virt. eigenvalues -- -0.05805 -0.05752 -0.02783 -0.02766 -0.00513 Alpha virt. eigenvalues -- -0.00469 0.01358 0.16086 0.17613 0.17617 Alpha virt. eigenvalues -- 0.23365 0.23372 0.25279 0.37269 0.39640 Alpha virt. eigenvalues -- 0.39645 0.45546 0.48784 0.48813 0.56392 Alpha virt. eigenvalues -- 0.58604 0.59283 0.59329 0.65038 0.65042 Alpha virt. eigenvalues -- 0.65521 0.66933 0.71065 0.71081 0.71726 Alpha virt. eigenvalues -- 0.71743 0.71839 0.80387 0.80393 1.09258 Alpha virt. eigenvalues -- 1.10798 1.10811 1.21621 1.24091 1.24097 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39909 1.74937 1.81879 Alpha virt. eigenvalues -- 1.81888 1.82563 1.82573 1.84399 1.84406 Alpha virt. eigenvalues -- 1.87303 1.87313 1.89734 1.91314 1.91321 Alpha virt. eigenvalues -- 2.15002 2.15004 2.15223 2.15339 2.16385 Alpha virt. eigenvalues -- 2.16390 2.38466 2.42214 2.42235 2.59520 Alpha virt. eigenvalues -- 2.59530 2.62138 2.63295 2.63886 2.63888 Alpha virt. eigenvalues -- 2.93732 2.99013 2.99015 3.18693 3.20239 Alpha virt. eigenvalues -- 3.20247 3.21844 3.22615 3.22622 3.70239 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41825 -8.22561 1 1 S 1S 0.99611 0.00000 -0.00001 -0.00001 -0.27968 2 2S 0.01483 0.00000 -0.00019 -0.00018 1.02268 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 5 2PZ 0.00010 0.00000 0.00001 0.00001 0.00934 6 3S -0.02439 -0.00001 -0.00052 -0.00051 0.08141 7 3PX 0.00000 -0.00045 0.00000 0.00001 0.00000 8 3PY 0.00000 0.00001 -0.00032 0.00032 0.00000 9 3PZ -0.00015 0.00000 0.00005 0.00005 0.00207 10 4S 0.00402 0.00012 0.00742 0.00737 -0.03452 11 4PX 0.00000 -0.00169 -0.00002 0.00004 0.00000 12 4PY 0.00000 0.00004 -0.00119 0.00120 0.00000 13 4PZ 0.00060 0.00004 0.00281 0.00279 -0.00958 14 5XX 0.00845 0.00000 -0.00021 -0.00026 -0.01662 15 5YY 0.00845 -0.00001 -0.00026 -0.00021 -0.01662 16 5ZZ 0.00845 -0.00001 -0.00036 -0.00036 -0.01692 17 5XY 0.00000 0.00004 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 20 2 C 1S 0.00001 -0.00209 -0.16442 0.97924 -0.00020 21 2S 0.00009 -0.00010 -0.00818 0.04932 -0.00035 22 2PX 0.00000 0.00012 0.00001 -0.00002 0.00002 23 2PY -0.00010 0.00000 0.00023 -0.00059 0.00066 24 2PZ -0.00004 0.00000 0.00005 -0.00026 0.00021 25 3S -0.00004 0.00001 0.00142 -0.01634 0.00525 26 3PX 0.00001 -0.00084 0.00003 0.00007 -0.00016 27 3PY 0.00030 0.00004 0.00046 0.00193 -0.00443 28 3PZ 0.00000 0.00001 0.00034 0.00051 -0.00013 29 4XX 0.00005 0.00002 0.00143 -0.00877 -0.00042 30 4YY -0.00005 0.00002 0.00137 -0.00916 -0.00057 31 4ZZ 0.00003 0.00002 0.00146 -0.00884 -0.00049 32 4XY 0.00000 -0.00001 0.00000 -0.00002 -0.00001 33 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 34 4YZ -0.00004 0.00000 0.00000 -0.00016 -0.00030 35 3 H 1S -0.00005 0.00005 0.00004 -0.00011 0.00000 36 2S -0.00023 0.00067 -0.00039 0.00213 0.00174 37 3PX 0.00003 -0.00001 -0.00005 0.00017 -0.00017 38 3PY 0.00003 -0.00008 0.00000 0.00003 -0.00014 39 3PZ 0.00000 0.00002 0.00000 -0.00007 -0.00005 40 4 H 1S -0.00005 -0.00005 0.00004 -0.00011 0.00000 41 2S -0.00023 -0.00068 -0.00037 0.00213 0.00174 42 3PX -0.00003 0.00000 0.00005 -0.00016 0.00016 43 3PY 0.00003 0.00008 -0.00001 0.00005 -0.00015 44 3PZ 0.00000 -0.00002 0.00000 -0.00007 -0.00005 45 5 H 1S -0.00003 0.00000 0.00002 -0.00005 -0.00028 46 2S -0.00017 -0.00001 -0.00092 0.00220 0.00123 47 3PX 0.00000 0.00007 0.00000 0.00000 -0.00001 48 3PY 0.00003 0.00000 0.00008 -0.00003 -0.00020 49 3PZ 0.00004 0.00000 0.00001 0.00017 -0.00021 50 6 C 1S 0.00001 -0.69137 0.70311 0.11658 -0.00020 51 2S 0.00009 -0.03476 0.03544 0.00595 -0.00035 52 2PX -0.00009 0.00045 -0.00029 -0.00001 0.00056 53 2PY 0.00005 -0.00021 0.00027 -0.00008 -0.00035 54 2PZ -0.00004 0.00019 -0.00018 -0.00003 0.00021 55 3S -0.00004 0.01072 -0.01206 -0.00294 0.00525 56 3PX 0.00026 -0.00098 0.00107 0.00096 -0.00376 57 3PY -0.00016 0.00011 -0.00127 0.00000 0.00235 58 3PZ 0.00000 -0.00010 0.00047 0.00038 -0.00013 59 4XX -0.00002 0.00630 -0.00653 -0.00117 -0.00053 60 4YY 0.00002 0.00622 -0.00639 -0.00112 -0.00047 61 4ZZ 0.00003 0.00622 -0.00635 -0.00107 -0.00049 62 4XY 0.00005 -0.00011 0.00016 0.00008 0.00008 63 4XZ -0.00003 0.00008 -0.00010 -0.00003 -0.00025 64 4YZ 0.00002 -0.00005 0.00006 0.00002 0.00016 65 7 H 1S -0.00005 0.00007 -0.00011 0.00003 0.00000 66 2S -0.00023 -0.00186 0.00112 0.00065 0.00175 67 3PX 0.00001 0.00008 0.00000 -0.00004 -0.00004 68 3PY -0.00004 0.00010 -0.00014 0.00003 0.00022 69 3PZ 0.00000 0.00003 -0.00006 -0.00001 -0.00005 70 8 H 1S -0.00005 0.00012 -0.00005 -0.00003 0.00000 71 2S -0.00023 -0.00118 0.00193 -0.00018 0.00174 72 3PX 0.00004 -0.00013 0.00004 0.00005 -0.00021 73 3PY 0.00001 -0.00008 0.00010 -0.00002 -0.00006 74 3PZ 0.00000 0.00005 -0.00004 -0.00003 -0.00005 75 9 H 1S -0.00003 0.00005 -0.00003 0.00001 -0.00028 76 2S -0.00017 -0.00189 0.00145 -0.00015 0.00123 77 3PX 0.00002 0.00008 0.00002 0.00002 -0.00017 78 3PY -0.00002 -0.00001 0.00004 -0.00006 0.00010 79 3PZ 0.00004 -0.00010 0.00013 0.00005 -0.00021 80 10 C 1S 0.00001 0.71271 0.68158 0.11596 -0.00020 81 2S 0.00009 0.03583 0.03436 0.00592 -0.00035 82 2PX 0.00009 0.00048 0.00030 0.00001 -0.00058 83 2PY 0.00005 0.00019 0.00024 -0.00008 -0.00031 84 2PZ -0.00004 -0.00019 -0.00018 -0.00003 0.00021 85 3S -0.00004 -0.01109 -0.01172 -0.00293 0.00525 86 3PX -0.00027 -0.00102 -0.00113 -0.00096 0.00392 87 3PY -0.00014 -0.00008 -0.00119 0.00007 0.00208 88 3PZ 0.00000 0.00011 0.00047 0.00038 -0.00013 89 4XX -0.00003 -0.00651 -0.00635 -0.00117 -0.00054 90 4YY 0.00003 -0.00641 -0.00617 -0.00110 -0.00046 91 4ZZ 0.00003 -0.00642 -0.00616 -0.00107 -0.00049 92 4XY -0.00004 -0.00010 -0.00014 -0.00007 -0.00007 93 4XZ 0.00003 0.00009 0.00010 0.00003 0.00026 94 4YZ 0.00002 0.00004 0.00006 0.00001 0.00014 95 11 H 1S -0.00005 -0.00012 -0.00004 -0.00003 0.00000 96 2S -0.00023 0.00124 0.00189 -0.00018 0.00174 97 3PX -0.00004 -0.00012 -0.00003 -0.00005 0.00021 98 3PY 0.00001 0.00009 0.00010 -0.00002 -0.00008 99 3PZ 0.00000 -0.00005 -0.00004 -0.00003 -0.00005 100 12 H 1S -0.00005 -0.00007 -0.00011 0.00003 0.00000 101 2S -0.00023 0.00190 0.00106 0.00065 0.00175 102 3PX -0.00001 0.00007 -0.00001 0.00004 0.00005 103 3PY -0.00004 -0.00011 -0.00013 0.00002 0.00021 104 3PZ 0.00000 -0.00003 -0.00006 -0.00001 -0.00005 105 13 H 1S -0.00003 -0.00005 -0.00003 0.00001 -0.00028 106 2S -0.00017 0.00193 0.00139 -0.00015 0.00123 107 3PX -0.00003 0.00008 -0.00002 -0.00002 0.00017 108 3PY -0.00001 0.00000 0.00004 -0.00006 0.00009 109 3PZ 0.00004 0.00010 0.00012 0.00004 -0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06909 -0.92093 1 1 S 1S 0.00000 0.00000 0.00279 0.06031 0.00000 2 2S 0.00000 0.00000 -0.01040 -0.27360 0.00002 3 2PX 0.87562 0.46323 0.00007 0.00000 -0.00335 4 2PY -0.46323 0.87562 -0.00003 -0.00002 -0.08392 5 2PZ -0.00007 0.00000 0.99108 -0.04218 0.00000 6 3S 0.00000 0.00000 0.00102 0.55701 -0.00004 7 3PX 0.02832 0.01498 0.00000 0.00000 0.00796 8 3PY -0.01498 0.02832 0.00000 0.00004 0.19956 9 3PZ 0.00000 0.00000 0.02984 0.10053 0.00000 10 4S 0.00000 0.00001 0.00077 0.13487 -0.00004 11 4PX -0.00848 -0.00449 0.00000 0.00000 0.00004 12 4PY 0.00449 -0.00849 0.00000 0.00000 0.00114 13 4PZ 0.00000 0.00000 -0.00845 0.00818 -0.00001 14 5XX 0.00027 -0.00066 -0.00022 0.00665 -0.02269 15 5YY -0.00027 0.00066 -0.00022 0.00666 0.02269 16 5ZZ 0.00000 0.00000 0.00078 -0.01053 0.00000 17 5XY -0.00077 -0.00031 0.00000 0.00000 0.00174 18 5XZ 0.00134 0.00071 0.00000 0.00000 0.00122 19 5YZ -0.00071 0.00134 0.00000 0.00001 0.03048 20 2 C 1S -0.00004 0.00009 0.00000 -0.07442 -0.16370 21 2S -0.00079 0.00163 0.00056 0.14050 0.31739 22 2PX -0.00022 -0.00007 0.00002 -0.00209 -0.00009 23 2PY -0.00038 0.00081 0.00045 -0.05914 -0.00517 24 2PZ -0.00026 0.00053 0.00006 -0.02362 -0.01462 25 3S 0.00193 -0.00399 -0.00101 0.11998 0.32351 26 3PX -0.00014 -0.00003 0.00003 -0.00054 -0.00072 27 3PY -0.00044 0.00093 0.00072 -0.01528 -0.02150 28 3PZ -0.00014 0.00028 -0.00010 -0.00770 -0.00942 29 4XX -0.00004 0.00013 0.00014 -0.00528 -0.00733 30 4YY 0.00050 -0.00108 -0.00084 0.00501 -0.00491 31 4ZZ 0.00012 -0.00025 0.00007 -0.00358 -0.00618 32 4XY 0.00031 0.00009 -0.00004 0.00042 0.00009 33 4XZ 0.00030 0.00011 0.00000 0.00019 0.00008 34 4YZ 0.00040 -0.00085 -0.00002 0.00549 0.00243 35 3 H 1S -0.00014 0.00020 0.00010 0.03589 0.11195 36 2S 0.00019 0.00236 -0.00014 0.00091 0.02792 37 3PX 0.00001 -0.00004 0.00004 -0.00331 -0.00918 38 3PY -0.00007 -0.00043 -0.00004 -0.00290 -0.00540 39 3PZ 0.00000 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56 3PX 0.29243 57 3PY 0.35689 58 3PZ 0.35856 59 4XX -0.00684 60 4YY -0.00793 61 4ZZ -0.00668 62 4XY 0.00581 63 4XZ 0.00469 64 4YZ 0.00406 65 7 H 1S 0.51494 66 2S 0.25536 67 3PX 0.00212 68 3PY 0.00773 69 3PZ 0.00262 70 8 H 1S 0.51497 71 2S 0.25545 72 3PX 0.00676 73 3PY 0.00310 74 3PZ 0.00260 75 9 H 1S 0.51818 76 2S 0.26814 77 3PX 0.00202 78 3PY 0.00208 79 3PZ 0.00821 80 10 C 1S 1.99203 81 2S 0.69063 82 2PX 0.63956 83 2PY 0.72650 84 2PZ 0.72597 85 3S 0.71237 86 3PX 0.28344 87 3PY 0.36591 88 3PZ 0.35856 89 4XX -0.00663 90 4YY -0.00802 91 4ZZ -0.00668 92 4XY 0.00570 93 4XZ 0.00478 94 4YZ 0.00397 95 11 H 1S 0.51496 96 2S 0.25545 97 3PX 0.00644 98 3PY 0.00342 99 3PZ 0.00260 100 12 H 1S 0.51494 101 2S 0.25535 102 3PX 0.00217 103 3PY 0.00768 104 3PZ 0.00262 105 13 H 1S 0.51818 106 2S 0.26813 107 3PX 0.00201 108 3PY 0.00208 109 3PZ 0.00821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971285 0.250618 -0.030578 -0.030571 -0.032251 0.250621 2 C 0.250618 5.162954 0.381891 0.381891 0.376176 -0.030121 3 H -0.030578 0.381891 0.462065 -0.014798 -0.018449 -0.000578 4 H -0.030571 0.381891 -0.014798 0.462058 -0.018448 0.002099 5 H -0.032251 0.376176 -0.018449 -0.018448 0.492290 -0.004099 6 C 0.250621 -0.030121 -0.000578 0.002099 -0.004099 5.162886 7 H -0.030588 0.002099 0.000001 -0.000052 0.000005 0.381905 8 H -0.030579 -0.000584 0.001500 0.000001 -0.000283 0.381876 9 H -0.032229 -0.004090 -0.000282 0.000005 0.004020 0.376163 10 C 0.250627 -0.030121 0.002099 -0.000579 -0.004099 -0.030113 11 H -0.030578 -0.000584 0.000001 0.001501 -0.000283 0.002099 12 H -0.030586 0.002099 -0.000052 0.000001 0.000005 -0.000556 13 H -0.032233 -0.004089 0.000004 -0.000282 0.004019 -0.004125 7 8 9 10 11 12 1 S -0.030588 -0.030579 -0.032229 0.250627 -0.030578 -0.030586 2 C 0.002099 -0.000584 -0.004090 -0.030121 -0.000584 0.002099 3 H 0.000001 0.001500 -0.000282 0.002099 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000579 0.001501 0.000001 5 H 0.000005 -0.000283 0.004020 -0.004099 -0.000283 0.000005 6 C 0.381905 0.381876 0.376163 -0.030113 0.002099 -0.000556 7 H 0.462011 -0.014804 -0.018448 -0.000557 0.000000 0.001478 8 H -0.014804 0.462135 -0.018437 0.002099 -0.000053 0.000000 9 H -0.018448 -0.018437 0.492262 -0.004125 0.000006 -0.000283 10 C -0.000557 0.002099 -0.004125 5.162919 0.381870 0.381909 11 H 0.000000 -0.000053 0.000006 0.381870 0.462135 -0.014802 12 H 0.001478 0.000000 -0.000283 0.381909 -0.014802 0.461988 13 H -0.000283 0.000006 0.004054 0.376161 -0.018437 -0.018447 13 1 S -0.032233 2 C -0.004089 3 H 0.000004 4 H -0.000282 5 H 0.004019 6 C -0.004125 7 H -0.000283 8 H 0.000006 9 H 0.004054 10 C 0.376161 11 H -0.018437 12 H -0.018447 13 H 0.492259 Mulliken atomic charges: 1 1 S 0.557042 2 C -0.488139 3 H 0.217177 4 H 0.217174 5 H 0.201398 6 C -0.488057 7 H 0.217232 8 H 0.217121 9 H 0.201383 10 C -0.488091 11 H 0.217124 12 H 0.217245 13 H 0.201392 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557042 2 C 0.147610 6 C 0.147678 10 C 0.147670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 413.9324 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9649 Tot= 0.9649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8903 YY= -22.8903 ZZ= -30.6374 XY= 0.0001 XZ= 0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5823 ZZ= -5.1647 XY= 0.0001 XZ= 0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3182 YYY= 3.0017 ZZZ= 5.4612 XYY= 0.3180 XXY= -2.9893 XXZ= -0.7803 XZZ= -0.0001 YZZ= -0.0130 YYZ= -0.7928 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2039 YYYY= -194.2049 ZZZZ= -76.4007 XXXY= 0.0030 XXXZ= -0.2737 YYYX= -0.0033 YYYZ= 2.5898 ZZZX= 0.0000 ZZZY= -0.0152 XXYY= -64.6981 XXZZ= -50.5421 YYZZ= -50.4992 XXYZ= -2.5555 YYXZ= 0.2741 ZZXY= 0.0021 N-N= 1.859444622056D+02 E-N=-1.583512994511D+03 KE= 5.151296106426D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167081 120.978255 2 O -10.418275 15.883050 3 O -10.418271 15.882903 4 O -10.418250 15.882899 5 O -8.225609 18.498355 6 O -6.188214 17.505060 7 O -6.188212 17.505052 8 O -6.182101 17.520700 9 O -1.069086 1.909437 10 O -0.920927 1.421243 11 O -0.920920 1.421166 12 O -0.812080 1.816971 13 O -0.668572 1.045098 14 O -0.662156 1.229494 15 O -0.662129 1.229941 16 O -0.622235 1.050727 17 O -0.622191 1.050974 18 O -0.602672 1.076967 19 O -0.580641 1.397812 20 O -0.580615 1.398066 21 O -0.515129 1.860636 22 V -0.176301 1.785955 23 V -0.176217 1.786240 24 V -0.134284 2.057591 25 V -0.099307 1.259846 26 V -0.058145 0.834013 27 V -0.058054 0.837422 28 V -0.057525 0.913047 29 V -0.027833 1.093468 30 V -0.027662 1.094558 31 V -0.005132 1.015437 32 V -0.004694 1.017887 33 V 0.013578 1.038307 34 V 0.160858 2.140423 35 V 0.176125 2.096170 36 V 0.176167 2.096597 37 V 0.233646 1.721718 38 V 0.233716 1.721869 39 V 0.252794 1.742024 40 V 0.372685 2.079901 41 V 0.396398 1.912995 42 V 0.396446 1.912774 43 V 0.455464 1.831558 44 V 0.487841 1.887434 45 V 0.488128 1.886971 46 V 0.563924 2.278587 47 V 0.586036 1.814483 48 V 0.592830 2.122494 49 V 0.593286 2.123333 50 V 0.650375 2.430387 51 V 0.650418 2.429483 52 V 0.655206 2.418267 53 V 0.669333 2.430724 54 V 0.710648 2.497439 55 V 0.710810 2.500044 56 V 0.717258 2.478365 57 V 0.717426 2.481363 58 V 0.718390 2.508332 59 V 0.803870 2.776204 60 V 0.803933 2.776255 61 V 1.092581 2.266727 62 V 1.107979 2.319004 63 V 1.108106 2.319278 64 V 1.216211 2.475713 65 V 1.240906 2.512741 66 V 1.240972 2.512811 67 V 1.317286 2.585783 68 V 1.317290 2.585693 69 V 1.399093 2.682273 70 V 1.749365 3.571293 71 V 1.818792 2.882283 72 V 1.818884 2.881757 73 V 1.825628 3.154434 74 V 1.825727 2.832344 75 V 1.843990 3.127060 76 V 1.844059 3.127035 77 V 1.873033 3.216627 78 V 1.873131 3.216912 79 V 1.897344 3.267712 80 V 1.913138 3.547750 81 V 1.913207 3.548406 82 V 2.150020 3.284898 83 V 2.150042 3.284910 84 V 2.152234 3.250635 85 V 2.153391 3.310177 86 V 2.163846 3.353481 87 V 2.163902 3.353572 88 V 2.384664 3.474218 89 V 2.422142 3.506677 90 V 2.422349 3.506902 91 V 2.595197 3.785767 92 V 2.595296 3.785878 93 V 2.621384 3.804567 94 V 2.632954 3.774065 95 V 2.638861 3.793465 96 V 2.638878 3.793524 97 V 2.937315 5.040747 98 V 2.990131 4.939193 99 V 2.990151 4.939238 100 V 3.186928 5.071951 101 V 3.202392 5.067535 102 V 3.202467 5.067477 103 V 3.218445 5.054100 104 V 3.226149 5.083279 105 V 3.226221 5.083377 106 V 3.702386 12.397058 107 V 4.206406 10.207328 108 V 4.239948 9.992117 109 V 4.239952 9.992091 Total kinetic energy from orbitals= 5.151296106426D+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: Sulphonium MO Analysis Storage needed: 36272 in NPA, 48039 in NBO (1703935025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.28724 2 S 1 S Cor( 2S) 1.99923 -8.86852 3 S 1 S Val( 3S) 1.54957 -0.91683 4 S 1 S Ryd( 4S) 0.00228 0.67079 5 S 1 S Ryd( 5S) 0.00001 3.65487 6 S 1 px Cor( 2p) 1.99989 -6.18072 7 S 1 px Val( 3p) 0.96896 -0.39980 8 S 1 px Ryd( 4p) 0.00200 0.19080 9 S 1 py Cor( 2p) 1.99989 -6.18072 10 S 1 py Val( 3p) 0.96890 -0.39978 11 S 1 py Ryd( 4p) 0.00201 0.19073 12 S 1 pz Cor( 2p) 1.99993 -6.17629 13 S 1 pz Val( 3p) 1.55197 -0.45671 14 S 1 pz Ryd( 4p) 0.00718 0.19704 15 S 1 dxy Ryd( 3d) 0.00721 0.76520 16 S 1 dxz Ryd( 3d) 0.00688 0.74514 17 S 1 dyz Ryd( 3d) 0.00688 0.74538 18 S 1 dx2y2 Ryd( 3d) 0.00721 0.76517 19 S 1 dz2 Ryd( 3d) 0.00309 0.69968 20 C 2 S Cor( 1S) 1.99943 -10.30666 21 C 2 S Val( 2S) 1.21215 -0.55113 22 C 2 S Ryd( 3S) 0.00152 0.95248 23 C 2 S Ryd( 4S) 0.00002 4.06518 24 C 2 px Val( 2p) 1.31874 -0.32582 25 C 2 px Ryd( 3p) 0.00077 0.46833 26 C 2 py Val( 2p) 1.05398 -0.35263 27 C 2 py Ryd( 3p) 0.00208 0.43661 28 C 2 pz Val( 2p) 1.25249 -0.32723 29 C 2 pz Ryd( 3p) 0.00068 0.42900 30 C 2 dxy Ryd( 3d) 0.00042 2.07591 31 C 2 dxz Ryd( 3d) 0.00056 1.93083 32 C 2 dyz Ryd( 3d) 0.00099 1.82196 33 C 2 dx2y2 Ryd( 3d) 0.00105 1.91270 34 C 2 dz2 Ryd( 3d) 0.00077 2.25680 35 H 3 S Val( 1S) 0.70158 -0.09034 36 H 3 S Ryd( 2S) 0.00058 0.44966 37 H 3 px Ryd( 2p) 0.00025 2.60218 38 H 3 py Ryd( 2p) 0.00016 2.22909 39 H 3 pz Ryd( 2p) 0.00008 2.16753 40 H 4 S Val( 1S) 0.70158 -0.09034 41 H 4 S Ryd( 2S) 0.00058 0.44966 42 H 4 px Ryd( 2p) 0.00023 2.56286 43 H 4 py Ryd( 2p) 0.00018 2.26840 44 H 4 pz Ryd( 2p) 0.00008 2.16754 45 H 5 S Val( 1S) 0.71950 -0.10093 46 H 5 S Ryd( 2S) 0.00141 0.45777 47 H 5 px Ryd( 2p) 0.00003 2.11419 48 H 5 py Ryd( 2p) 0.00008 2.07238 49 H 5 pz Ryd( 2p) 0.00038 2.80438 50 C 6 S Cor( 1S) 1.99943 -10.30669 51 C 6 S Val( 2S) 1.21219 -0.55115 52 C 6 S Ryd( 3S) 0.00152 0.95246 53 C 6 S Ryd( 4S) 0.00002 4.06513 54 C 6 px Val( 2p) 1.12814 -0.34510 55 C 6 px Ryd( 3p) 0.00171 0.44544 56 C 6 py Val( 2p) 1.24445 -0.33333 57 C 6 py Ryd( 3p) 0.00114 0.45941 58 C 6 pz Val( 2p) 1.25243 -0.32723 59 C 6 pz Ryd( 3p) 0.00068 0.42901 60 C 6 dxy Ryd( 3d) 0.00094 1.94472 61 C 6 dxz Ryd( 3d) 0.00087 1.85149 62 C 6 dyz Ryd( 3d) 0.00068 1.90142 63 C 6 dx2y2 Ryd( 3d) 0.00054 2.04371 64 C 6 dz2 Ryd( 3d) 0.00077 2.25666 65 H 7 S Val( 1S) 0.70156 -0.09028 66 H 7 S Ryd( 2S) 0.00058 0.44956 67 H 7 px Ryd( 2p) 0.00006 2.09222 68 H 7 py Ryd( 2p) 0.00035 2.73808 69 H 7 pz Ryd( 2p) 0.00008 2.16857 70 H 8 S Val( 1S) 0.70163 -0.09037 71 H 8 S Ryd( 2S) 0.00058 0.44965 72 H 8 px Ryd( 2p) 0.00032 2.59226 73 H 8 py Ryd( 2p) 0.00009 2.23975 74 H 8 pz Ryd( 2p) 0.00008 2.16662 75 H 9 S Val( 1S) 0.71953 -0.10102 76 H 9 S Ryd( 2S) 0.00141 0.45791 77 H 9 px Ryd( 2p) 0.00006 2.08405 78 H 9 py Ryd( 2p) 0.00004 2.10240 79 H 9 pz Ryd( 2p) 0.00038 2.80426 80 C 10 S Cor( 1S) 1.99943 -10.30669 81 C 10 S Val( 2S) 1.21219 -0.55115 82 C 10 S Ryd( 3S) 0.00152 0.95245 83 C 10 S Ryd( 4S) 0.00002 4.06513 84 C 10 px Val( 2p) 1.11190 -0.34674 85 C 10 px Ryd( 3p) 0.00179 0.44350 86 C 10 py Val( 2p) 1.26069 -0.33169 87 C 10 py Ryd( 3p) 0.00106 0.46134 88 C 10 pz Val( 2p) 1.25243 -0.32723 89 C 10 pz Ryd( 3p) 0.00068 0.42901 90 C 10 dxy Ryd( 3d) 0.00086 1.96523 91 C 10 dxz Ryd( 3d) 0.00089 1.84477 92 C 10 dyz Ryd( 3d) 0.00066 1.90815 93 C 10 dx2y2 Ryd( 3d) 0.00062 2.02321 94 C 10 dz2 Ryd( 3d) 0.00077 2.25666 95 H 11 S Val( 1S) 0.70163 -0.09037 96 H 11 S Ryd( 2S) 0.00058 0.44966 97 H 11 px Ryd( 2p) 0.00031 2.55195 98 H 11 py Ryd( 2p) 0.00011 2.28017 99 H 11 pz Ryd( 2p) 0.00008 2.16650 100 H 12 S Val( 1S) 0.70155 -0.09027 101 H 12 S Ryd( 2S) 0.00058 0.44956 102 H 12 px Ryd( 2p) 0.00007 2.09158 103 H 12 py Ryd( 2p) 0.00035 2.73862 104 H 12 pz Ryd( 2p) 0.00008 2.16869 105 H 13 S Val( 1S) 0.71953 -0.10102 106 H 13 S Ryd( 2S) 0.00141 0.45790 107 H 13 px Ryd( 2p) 0.00007 2.08149 108 H 13 py Ryd( 2p) 0.00004 2.10496 109 H 13 pz Ryd( 2p) 0.00038 2.80426 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91689 9.99896 5.03941 0.04475 15.08311 C 2 -0.84566 1.99943 4.83736 0.00887 6.84566 H 3 0.29734 0.00000 0.70158 0.00107 0.70266 H 4 0.29734 0.00000 0.70158 0.00107 0.70266 H 5 0.27860 0.00000 0.71950 0.00190 0.72140 C 6 -0.84550 1.99943 4.83721 0.00887 6.84550 H 7 0.29737 0.00000 0.70156 0.00107 0.70263 H 8 0.29730 0.00000 0.70163 0.00107 0.70270 H 9 0.27858 0.00000 0.71953 0.00189 0.72142 C 10 -0.84551 1.99943 4.83722 0.00887 6.84551 H 11 0.29730 0.00000 0.70163 0.00107 0.70270 H 12 0.29738 0.00000 0.70155 0.00107 0.70262 H 13 0.27858 0.00000 0.71953 0.00189 0.72142 ======================================================================= * 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( 0.70) H 4 1S( 0.70) H 5 1S( 0.72) 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( 0.70) H 13 1S( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83524 0.16476 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83802 ( 99.377% of 26) ================== ============================ Total Lewis 41.83524 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12486 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16476 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98632) BD ( 1) S 1 - C 2 ( 51.33%) 0.7164* S 1 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.0287 -0.0013 0.0000 0.8113 -0.0357 0.0000 0.4040 0.0260 0.0035 0.0022 0.0620 -0.0493 -0.0051 ( 48.67%) 0.6977* C 2 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4438 0.0140 -0.0033 -0.0289 0.0002 -0.8175 0.0064 -0.3637 -0.0098 0.0019 0.0008 0.0240 -0.0265 -0.0096 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.33%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 0.6883 -0.0303 0.0000 -0.4306 0.0189 0.0000 0.4038 0.0260 -0.0445 0.0526 -0.0329 0.0216 -0.0051 ( 48.67%) 0.6976* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.6936 0.0054 0.4337 -0.0034 -0.3637 -0.0098 -0.0239 0.0204 -0.0127 0.0116 -0.0096 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.33%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 -0.7170 0.0315 0.0000 -0.3809 0.0168 0.0000 0.4038 0.0260 0.0410 -0.0548 -0.0291 0.0277 -0.0051 ( 48.67%) 0.6976* C 10 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7225 -0.0056 0.3836 -0.0030 -0.3637 -0.0098 0.0220 -0.0212 -0.0113 0.0149 -0.0096 4. (1.98721) BD ( 1) C 2 - H 3 ( 64.83%) 0.8052* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7206 -0.0048 0.3749 0.0138 -0.2730 0.0079 0.0090 -0.0145 -0.0039 0.0121 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0176 -0.0136 0.0058 5. (1.98721) BD ( 1) C 2 - H 4 ( 64.83%) 0.8052* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6923 -0.0057 -0.4248 -0.0134 0.2730 -0.0079 0.0106 -0.0142 0.0049 -0.0107 0.0059 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0166 0.0148 -0.0058 6. (1.99412) BD ( 1) C 2 - H 5 ( 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 -0.0033 0.0007 -0.0939 0.0202 0.8473 0.0075 0.0002 -0.0003 -0.0089 -0.0023 0.0193 ( 35.77%) 0.5981* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0001 -0.0019 -0.0226 7. (1.98722) BD ( 1) C 6 - H 7 ( 64.83%) 0.8052* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 -0.0343 0.0143 -0.8109 -0.0028 -0.2749 0.0079 0.0059 0.0039 0.0146 -0.0139 -0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0030 0.0220 0.0059 8. (1.98721) BD ( 1) C 6 - H 8 ( 64.82%) 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 0.7139 0.0088 0.3887 -0.0117 -0.2712 0.0079 0.0147 -0.0113 -0.0099 0.0038 -0.0059 ( 35.18%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0211 -0.0070 0.0058 9. (1.99412) BD ( 1) C 6 - H 9 ( 64.22%) 0.8014* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0809 0.0172 0.0479 -0.0107 0.8472 0.0075 -0.0021 -0.0076 0.0046 0.0010 0.0193 ( 35.78%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0015 0.0010 -0.0226 10. (1.98721) BD ( 1) C 10 - H 11 ( 64.82%) 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 -0.6846 -0.0096 0.4383 -0.0110 -0.2710 0.0079 -0.0151 0.0105 -0.0106 0.0017 -0.0059 ( 35.18%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0206 -0.0085 0.0058 11. (1.98722) BD ( 1) C 10 - H 12 ( 64.83%) 0.8052* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0057 0.0006 -0.0232 -0.0144 -0.8112 -0.0017 -0.2751 0.0079 -0.0039 -0.0029 0.0148 -0.0145 -0.0058 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0045 0.0218 0.0059 12. (1.99412) BD ( 1) C 10 - H 13 ( 64.22%) 0.8014* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0842 -0.0179 0.0418 -0.0095 0.8472 0.0075 0.0019 0.0079 0.0041 0.0013 0.0193 ( 35.78%) 0.5981* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 -0.0226 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. (1.97343) 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 -0.7121 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00672) RY*( 1) S 1 s( 23.78%)p 1.43( 34.11%)d 1.77( 42.11%) 0.0000 0.0000 0.0151 0.4874 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0394 -0.5827 0.0000 0.0000 -0.0001 0.0001 0.6489 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 0.0000 0.0000 0.0000 0.0466 0.0729 0.0000 -0.0047 -0.0075 0.0000 0.0000 0.0000 0.9745 0.2057 -0.0208 0.0047 0.0000 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 0.0005 0.0000 0.0000 -0.0047 -0.0074 0.0000 -0.0466 -0.0729 0.0000 0.0000 0.0003 0.0047 -0.0208 -0.2053 -0.9746 0.0001 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 -0.0002 0.0000 0.0848 -0.0481 0.0000 0.0000 0.0001 -0.0209 -0.0043 -0.9737 0.2046 -0.0001 26. (0.00137) RY*( 5) S 1 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0847 0.0500 0.0000 0.0004 -0.0004 0.0000 0.0000 0.0000 -0.2052 0.9735 -0.0043 -0.0209 0.0000 27. (0.00075) RY*( 6) S 1 s( 70.47%)p 0.38( 26.85%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8382 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 -0.0186 0.5179 0.0000 0.0000 0.0003 0.0005 -0.1637 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0004 0.0000 0.0444 0.9952 0.0000 0.0000 0.0009 0.0068 0.0002 -0.0589 -0.0641 -0.0002 29. (0.00012) RY*( 8) 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 0.0445 0.9951 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0637 -0.0608 0.0000 -0.0067 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( 5.80%)p 6.72( 39.00%)d 9.51( 55.19%) 32. (0.00237) RY*( 1) C 2 s( 47.70%)p 0.90( 42.80%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 0.0006 0.0225 0.0170 0.6394 -0.0019 -0.1354 0.0031 0.0090 0.2530 -0.0431 0.1706 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0001 0.0000 0.0111 0.8977 -0.0004 -0.0317 0.0000 -0.0001 -0.4314 -0.0774 0.0028 -0.0305 0.0000 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.43( 80.62%)d 2.47( 13.79%) 0.0000 0.0143 0.2068 0.1136 0.0006 -0.0097 0.0166 -0.2712 0.0117 -0.8557 0.0106 -0.0064 -0.1820 -0.1489 -0.2872 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.21( 25.30%)d82.30( 73.80%) 0.0000 -0.0133 -0.0277 0.0896 -0.0007 0.0167 -0.0195 0.4712 -0.0026 0.1741 0.0002 -0.0245 -0.6908 -0.0042 -0.5101 36. (0.00005) RY*( 5) C 2 s( 16.48%)p 1.75( 28.85%)d 3.32( 54.67%) 37. (0.00002) RY*( 6) C 2 s( 0.00%)p 1.00( 17.88%)d 4.59( 82.12%) 38. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 1.48%)d66.67( 98.52%) 39. (0.00000) RY*( 8) C 2 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 40. (0.00000) RY*( 9) C 2 s( 23.36%)p 0.64( 14.90%)d 2.64( 61.74%) 41. (0.00001) RY*(10) C 2 s( 8.06%)p 0.85( 6.82%)d10.56( 85.12%) 42. (0.00060) RY*( 1) H 3 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0386 -0.1398 -0.1418 43. (0.00005) RY*( 2) H 3 s( 3.21%)p30.18( 96.79%) 44. (0.00004) RY*( 3) H 3 s( 0.83%)p99.99( 99.17%) 45. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 46. (0.00060) RY*( 1) H 4 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0483 -0.1367 -0.1418 47. (0.00005) RY*( 2) H 4 s( 3.21%)p30.18( 96.79%) 48. (0.00004) RY*( 3) H 4 s( 0.83%)p99.99( 99.17%) 49. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 50. (0.00145) RY*( 1) H 5 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 -0.0050 -0.1413 0.0014 51. (0.00005) RY*( 2) H 5 s( 1.95%)p50.40( 98.05%) 52. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 54. (0.00237) RY*( 1) C 6 s( 47.73%)p 0.90( 42.77%)d 0.20( 9.50%) 0.0000 -0.0165 0.6899 0.0328 0.0144 0.5424 -0.0090 -0.3392 -0.0019 -0.1349 -0.0387 0.2145 -0.1344 0.0191 0.1706 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 0.0059 0.4763 0.0094 0.7616 0.0000 0.0009 -0.1895 -0.0410 -0.0657 -0.3887 0.0004 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.42( 80.65%)d 2.46( 13.76%) 0.0000 0.0143 0.2069 0.1136 0.0141 -0.2294 -0.0088 0.1443 0.0117 -0.8559 -0.1342 -0.1544 0.0966 0.0648 -0.2868 57. (0.00013) RY*( 4) C 6 s( 0.90%)p27.99( 25.28%)d81.72( 73.81%) 0.0000 -0.0133 -0.0277 0.0899 -0.0166 0.3998 0.0103 -0.2497 -0.0026 0.1739 -0.0033 -0.5860 0.3677 0.0018 -0.5094 58. (0.00005) RY*( 5) C 6 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.63%) 59. (0.00000) RY*( 6) C 6 s( 8.86%)p 0.95( 8.40%)d 9.34( 82.73%) 60. (0.00001) RY*( 7) C 6 s( 1.70%)p 9.81( 16.67%)d48.04( 81.63%) 61. (0.00000) RY*( 8) C 6 s( 1.75%)p 0.95( 1.65%)d55.32( 96.60%) 62. (0.00000) RY*( 9) C 6 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 63. (0.00001) RY*(10) C 6 s( 19.06%)p 0.75( 14.37%)d 3.49( 66.57%) 64. (0.00060) RY*( 1) H 7 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.1402 0.0365 -0.1419 65. (0.00005) RY*( 2) H 7 s( 3.20%)p30.28( 96.80%) 66. (0.00004) RY*( 3) H 7 s( 0.84%)p99.99( 99.16%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00061) RY*( 1) H 8 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0943 0.1104 -0.1417 69. (0.00005) RY*( 2) H 8 s( 1.45%)p68.20( 98.55%) 70. (0.00004) RY*( 3) H 8 s( 2.59%)p37.58( 97.41%) 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 0.9899 -0.1201 0.0747 0.0012 73. (0.00004) RY*( 2) H 9 s( 1.43%)p69.16( 98.57%) 74. (0.00004) RY*( 3) H 9 s( 0.52%)p99.99( 99.48%) 75. (0.00000) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 76. (0.00237) RY*( 1) C 10 s( 47.72%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 -0.0150 -0.5650 -0.0080 -0.3001 -0.0019 -0.1350 0.0356 -0.2234 -0.1190 0.0243 0.1706 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0002 0.0000 -0.0052 -0.4213 0.0098 0.7933 0.0000 0.0011 0.2424 0.0363 -0.0684 -0.3581 0.0004 78. (0.00042) RY*( 3) C 10 s( 5.59%)p14.42( 80.64%)d 2.46( 13.76%) 0.0000 0.0143 0.2069 0.1137 -0.0147 0.2390 -0.0078 0.1279 0.0117 -0.8559 0.1238 0.1608 0.0855 0.0830 -0.2868 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.00( 25.29%)d81.73( 73.81%) 0.0000 -0.0133 -0.0277 0.0899 0.0173 -0.4165 0.0091 -0.2209 -0.0026 0.1739 0.0030 0.6105 0.3255 0.0023 -0.5093 80. (0.00005) RY*( 5) C 10 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 81. (0.00001) RY*( 6) C 10 s( 7.58%)p 1.27( 9.65%)d10.92( 82.77%) 82. (0.00001) RY*( 7) C 10 s( 2.73%)p 5.60( 15.29%)d30.04( 81.98%) 83. (0.00000) RY*( 8) C 10 s( 1.37%)p 0.98( 1.34%)d71.08( 97.29%) 84. (0.00000) RY*( 9) C 10 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 85. (0.00001) RY*(10) C 10 s( 19.70%)p 0.75( 14.83%)d 3.32( 65.47%) 86. (0.00061) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1019 0.1035 -0.1417 87. (0.00005) RY*( 2) H 11 s( 1.35%)p73.34( 98.65%) 88. (0.00004) RY*( 3) H 11 s( 2.69%)p36.15( 97.31%) 89. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 90. (0.00060) RY*( 1) H 12 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1424 0.0265 -0.1419 91. (0.00005) RY*( 2) H 12 s( 3.20%)p30.28( 96.80%) 92. (0.00004) RY*( 3) H 12 s( 0.84%)p99.99( 99.16%) 93. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 94. (0.00145) RY*( 1) H 13 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.1251 0.0660 0.0012 95. (0.00005) RY*( 2) H 13 s( 1.54%)p63.90( 98.46%) 96. (0.00004) RY*( 3) H 13 s( 0.41%)p99.99( 99.59%) 97. (0.00000) RY*( 4) H 13 s( 0.11%)p99.99( 99.89%) 98. (0.02230) BD*( 1) S 1 - C 2 ( 48.67%) 0.6977* S 1 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.0287 0.0013 0.0000 -0.8113 0.0357 0.0000 -0.4040 -0.0260 -0.0035 -0.0022 -0.0620 0.0493 0.0051 ( 51.33%) -0.7164* C 2 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4438 -0.0140 0.0033 0.0289 -0.0002 0.8175 -0.0064 0.3637 0.0098 -0.0019 -0.0008 -0.0240 0.0265 0.0096 99. (0.02230) 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 -0.4116 0.0075 -0.0012 0.0000 -0.6883 0.0303 0.0000 0.4306 -0.0189 0.0000 -0.4038 -0.0260 0.0445 -0.0526 0.0329 -0.0216 0.0051 ( 51.33%) -0.7165* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.6936 -0.0054 -0.4337 0.0034 0.3637 0.0098 0.0239 -0.0204 0.0127 -0.0116 0.0096 100. (0.02230) 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 -0.4116 0.0075 -0.0012 0.0000 0.7170 -0.0315 0.0000 0.3809 -0.0168 0.0000 -0.4038 -0.0260 -0.0410 0.0548 0.0291 -0.0277 0.0051 ( 51.33%) -0.7165* C 10 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.7225 0.0056 -0.3836 0.0030 0.3637 0.0098 -0.0220 0.0212 0.0113 -0.0149 0.0096 101. (0.00461) BD*( 1) C 2 - H 3 ( 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 -0.7206 0.0048 -0.3749 -0.0138 0.2730 -0.0079 -0.0090 0.0145 0.0039 -0.0121 0.0059 ( 64.83%) -0.8052* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0176 0.0136 -0.0058 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 -0.6923 0.0057 0.4248 0.0134 -0.2730 0.0079 -0.0106 0.0142 -0.0049 0.0107 -0.0059 ( 64.83%) -0.8052* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0166 -0.0148 0.0058 103. (0.01011) BD*( 1) C 2 - H 5 ( 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 0.0033 -0.0007 0.0939 -0.0202 -0.8473 -0.0075 -0.0002 0.0003 0.0089 0.0023 -0.0193 ( 64.23%) -0.8014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0001 0.0019 0.0226 104. (0.00461) 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 -0.5148 0.0056 -0.0006 0.0343 -0.0143 0.8109 0.0028 0.2749 -0.0079 -0.0059 -0.0039 -0.0146 0.0139 0.0058 ( 64.83%) -0.8052* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0030 -0.0220 -0.0059 105. (0.00460) BD*( 1) C 6 - H 8 ( 35.18%) 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 -0.7139 -0.0088 -0.3887 0.0117 0.2712 -0.0079 -0.0147 0.0113 0.0099 -0.0038 0.0059 ( 64.82%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0211 0.0070 -0.0058 106. (0.01010) BD*( 1) C 6 - H 9 ( 35.78%) 0.5981* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0809 -0.0172 -0.0479 0.0107 -0.8472 -0.0075 0.0021 0.0076 -0.0046 -0.0010 -0.0193 ( 64.22%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0015 -0.0010 0.0226 107. (0.00460) BD*( 1) C 10 - H 11 ( 35.18%) 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 0.6846 0.0096 -0.4383 0.0110 0.2710 -0.0079 0.0151 -0.0105 0.0106 -0.0017 0.0059 ( 64.82%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0206 0.0085 -0.0058 108. (0.00461) BD*( 1) C 10 - H 12 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0057 -0.0006 0.0232 0.0144 0.8112 0.0017 0.2751 -0.0079 0.0039 0.0029 -0.0148 0.0145 0.0058 ( 64.83%) -0.8052* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0045 -0.0218 -0.0059 109. (0.01010) BD*( 1) C 10 - H 13 ( 35.78%) 0.5981* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0842 0.0179 -0.0418 0.0095 -0.8472 -0.0075 -0.0019 -0.0079 -0.0041 -0.0013 -0.0193 ( 64.22%) -0.8014* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 0.0226 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 88.0 61.0 88.0 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 64.4 328.0 61.0 328.0 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 64.4 208.0 61.0 208.0 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 /108. BD*( 1) C 10 - H 12 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 /102. BD*( 1) C 2 - H 4 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 /107. BD*( 1) C 10 - H 11 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 /101. BD*( 1) C 2 - H 3 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 4. BD ( 1) C 2 - H 3 / 23. RY*( 2) S 1 0.62 1.43 0.027 4. BD ( 1) C 2 - H 3 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 5. BD ( 1) C 2 - H 4 / 23. RY*( 2) S 1 0.56 1.43 0.025 5. BD ( 1) C 2 - H 4 / 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 0.65 1.43 0.027 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 / 24. RY*( 3) S 1 0.62 1.43 0.027 10. BD ( 1) C 10 - H 11 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 11. BD ( 1) C 10 - H 12 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.63 10.82 0.074 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 0.61 10.79 0.073 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 0.63 10.82 0.074 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.61 10.79 0.073 20. CR ( 1) C 10 /100. BD*( 1) S 1 - C 10 0.93 10.24 0.087 21. LP ( 1) S 1 /103. BD*( 1) C 2 - H 5 2.32 1.02 0.043 21. LP ( 1) S 1 /106. BD*( 1) C 6 - H 9 2.31 1.02 0.043 21. LP ( 1) S 1 /109. BD*( 1) C 10 - H 13 2.31 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 1.98632 -0.83014 104(v),108(v),99(g),100(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83002 102(v),107(v),98(g),100(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.83001 101(v),105(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98721 -0.72255 100(v),23(v) 5. BD ( 1) C 2 - H 4 1.98721 -0.72255 99(v),23(v) 6. BD ( 1) C 2 - H 5 1.99412 -0.72709 7. BD ( 1) C 6 - H 7 1.98722 -0.72255 98(v) 8. BD ( 1) C 6 - H 8 1.98721 -0.72257 100(v),24(v) 9. BD ( 1) C 6 - H 9 1.99412 -0.72709 10. BD ( 1) C 10 - H 11 1.98721 -0.72258 99(v),24(v) 11. BD ( 1) C 10 - H 12 1.98722 -0.72255 98(v) 12. BD ( 1) C 10 - H 13 1.99412 -0.72709 13. CR ( 1) S 1 2.00000 -88.28724 14. CR ( 2) S 1 1.99923 -8.86853 15. CR ( 3) S 1 1.99989 -6.18072 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 -10.30642 98(g),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99942 -10.30645 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30645 100(g),90(v),86(v),94(v) 21. LP ( 1) S 1 1.97343 -0.75311 103(v),106(v),109(v) 22. RY*( 1) S 1 0.00672 0.32864 23. RY*( 2) S 1 0.00450 0.70716 24. RY*( 3) S 1 0.00450 0.70723 25. RY*( 4) S 1 0.00137 0.78725 26. RY*( 5) S 1 0.00137 0.78735 27. RY*( 6) S 1 0.00075 0.66103 28. RY*( 7) S 1 0.00012 0.18391 29. RY*( 8) S 1 0.00012 0.18374 30. RY*( 9) S 1 0.00000 3.66843 31. RY*( 10) S 1 0.00000 0.56700 32. RY*( 1) C 2 0.00237 0.91163 33. RY*( 2) C 2 0.00088 0.76715 34. RY*( 3) C 2 0.00042 0.69108 35. RY*( 4) C 2 0.00013 1.53321 36. RY*( 5) C 2 0.00005 1.37112 37. RY*( 6) C 2 0.00002 1.56561 38. RY*( 7) C 2 0.00000 2.13830 39. RY*( 8) C 2 0.00000 3.99282 40. RY*( 9) C 2 0.00000 1.52200 41. RY*( 10) C 2 0.00001 1.84149 42. RY*( 1) H 3 0.00060 0.51078 43. RY*( 2) H 3 0.00005 2.07667 44. RY*( 3) H 3 0.00004 2.09435 45. RY*( 4) H 3 0.00001 2.76144 46. RY*( 1) H 4 0.00060 0.51080 47. RY*( 2) H 4 0.00005 2.07666 48. RY*( 3) H 4 0.00004 2.09434 49. RY*( 4) H 4 0.00001 2.76144 50. RY*( 1) H 5 0.00145 0.48434 51. RY*( 2) H 5 0.00005 2.09394 52. RY*( 3) H 5 0.00003 2.11424 53. RY*( 4) H 5 0.00000 2.74971 54. RY*( 1) C 6 0.00237 0.91172 55. RY*( 2) C 6 0.00088 0.76703 56. RY*( 3) C 6 0.00042 0.69065 57. RY*( 4) C 6 0.00013 1.53321 58. RY*( 5) C 6 0.00005 1.37092 59. RY*( 6) C 6 0.00000 1.79079 60. RY*( 7) C 6 0.00001 1.76390 61. RY*( 8) C 6 0.00000 1.93613 62. RY*( 9) C 6 0.00000 3.99290 63. RY*( 10) C 6 0.00001 1.57683 64. RY*( 1) H 7 0.00060 0.51067 65. RY*( 2) H 7 0.00005 2.07695 66. RY*( 3) H 7 0.00004 2.09413 67. RY*( 4) H 7 0.00001 2.76147 68. RY*( 1) H 8 0.00061 0.51087 69. RY*( 2) H 8 0.00005 2.11221 70. RY*( 3) H 8 0.00004 2.05863 71. RY*( 4) H 8 0.00001 2.76138 72. RY*( 1) H 9 0.00145 0.48450 73. RY*( 2) H 9 0.00004 2.09930 74. RY*( 3) H 9 0.00004 2.10892 75. RY*( 4) H 9 0.00000 2.74942 76. RY*( 1) C 10 0.00237 0.91170 77. RY*( 2) C 10 0.00088 0.76708 78. RY*( 3) C 10 0.00042 0.69070 79. RY*( 4) C 10 0.00013 1.53313 80. RY*( 5) C 10 0.00005 1.37104 81. RY*( 6) C 10 0.00001 1.78730 82. RY*( 7) C 10 0.00001 1.77015 83. RY*( 8) C 10 0.00000 1.94588 84. RY*( 9) C 10 0.00000 3.99294 85. RY*( 10) C 10 0.00001 1.56415 86. RY*( 1) H 11 0.00061 0.51087 87. RY*( 2) H 11 0.00005 2.11383 88. RY*( 3) H 11 0.00004 2.05700 89. RY*( 4) H 11 0.00001 2.76136 90. RY*( 1) H 12 0.00060 0.51068 91. RY*( 2) H 12 0.00005 2.07697 92. RY*( 3) H 12 0.00004 2.09412 93. RY*( 4) H 12 0.00001 2.76147 94. RY*( 1) H 13 0.00145 0.48449 95. RY*( 2) H 13 0.00005 2.09810 96. RY*( 3) H 13 0.00004 2.11012 97. RY*( 4) H 13 0.00000 2.74942 98. BD*( 1) S 1 - C 2 0.02230 -0.06528 99. BD*( 1) S 1 - C 6 0.02230 -0.06540 100. BD*( 1) S 1 - C 10 0.02230 -0.06540 101. BD*( 1) C 2 - H 3 0.00461 0.26955 102. BD*( 1) C 2 - H 4 0.00461 0.26955 103. BD*( 1) C 2 - H 5 0.01011 0.26317 104. BD*( 1) C 6 - H 7 0.00461 0.26961 105. BD*( 1) C 6 - H 8 0.00460 0.26956 106. BD*( 1) C 6 - H 9 0.01010 0.26305 107. BD*( 1) C 10 - H 11 0.00460 0.26955 108. BD*( 1) C 10 - H 12 0.00461 0.26961 109. BD*( 1) C 10 - H 13 0.01010 0.26305 ------------------------------- Total Lewis 41.83524 ( 99.6077%) Valence non-Lewis 0.12486 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27-Feb -2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Sulphon ium MO Analysis\\1,1\S,0,-0.023058,-0.32638002,-0.000326\C,0,0.7628170 6,-1.97074115,0.000019\H,0,0.41281003,-2.49692519,0.89005707\H,0,0.416 01203,-2.49576419,-0.89195707\H,0,1.85002214,-1.87568514,0.002036\C,0, 0.76162806,0.49436204,1.42545711\H,0,0.41162603,1.52824112,1.43708211\ H,0,0.41374903,-0.016824,2.32499718\H,0,1.84896514,0.44844503,1.343068 1\C,0,0.76678506,0.49623704,-1.42218111\H,0,0.42245703,-0.013997,-2.32 362618\H,0,0.41654503,1.53003411,-1.43392711\H,0,1.85381314,0.45052203 ,-1.3357261\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.6832772\RMSD=4 .726e-09\Dipole=0.3796129,-0.0002269,0.0006828\Quadrupole=-3.839823,1. 9199048,1.9199182,0.0027301,-0.0104101,-0.0000393\PG=C01 [X(C3H9S1)]\\ @ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 60.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 19:00:59 2013.