Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106929/Gau-25844.inp" -scrdir="/home/scan-user-1/run/106929/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25845. 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 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9020005.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+ NBO ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.00002 0.00005 -0.52142 C 0.37149 -1.60106 0.26552 H -0.37771 -2.3149 -0.08214 H 1.35802 -1.91256 -0.08298 H 0.3504 -1.50764 1.3527 C -1.57235 0.4788 0.26556 H -1.816 1.48455 -0.08204 H -2.33535 -0.21982 -0.08299 H -1.48094 0.45033 1.35273 C 1.20088 1.12218 0.26556 H 2.1936 0.83059 -0.08261 H 0.97711 2.13239 -0.08247 H 1.13102 1.05676 1.35273 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000018 0.000049 -0.521422 2 6 0 0.371490 -1.601063 0.265516 3 1 0 -0.377711 -2.314896 -0.082137 4 1 0 1.358020 -1.912559 -0.082979 5 1 0 0.350400 -1.507635 1.352696 6 6 0 -1.572350 0.478800 0.265564 7 1 0 -1.815997 1.484547 -0.082043 8 1 0 -2.335346 -0.219821 -0.082985 9 1 0 -1.480941 0.450331 1.352730 10 6 0 1.200885 1.122179 0.265556 11 1 0 2.193598 0.830585 -0.082606 12 1 0 0.977109 2.132390 -0.082471 13 1 0 1.131017 1.056765 1.352731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822320 0.000000 3 H 2.386335 1.091660 0.000000 4 H 2.386330 1.091659 1.781751 0.000000 5 H 2.430683 1.091391 1.800156 1.800118 0.000000 6 C 1.822300 2.846813 3.058234 3.798309 2.970648 7 H 2.386329 3.798274 4.062565 4.649163 3.962941 8 H 2.386279 3.058798 2.867346 4.062796 3.306490 9 H 2.430706 2.970143 3.304912 3.962854 2.680940 10 C 1.822273 2.846743 3.798202 3.058726 2.970037 11 H 2.386273 3.058460 4.062718 2.867583 3.305260 12 H 2.386280 3.798229 4.649074 4.062845 3.962607 13 H 2.430707 2.970348 3.962727 3.306006 2.680580 6 7 8 9 10 6 C 0.000000 7 H 1.091660 0.000000 8 H 1.091660 1.781739 0.000000 9 H 1.091373 1.800122 1.800108 0.000000 10 C 2.846888 3.058384 3.798338 2.970777 0.000000 11 H 3.798334 4.062575 4.649160 3.963208 1.091661 12 H 3.058632 2.867253 4.062666 3.306227 1.091661 13 H 2.970550 3.305520 3.963158 2.681434 1.091380 11 12 13 11 H 0.000000 12 H 1.781724 0.000000 13 H 1.800119 1.800128 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 0.000018 -0.000049 -0.521422 2 6 0 -0.372172 1.600904 0.265516 3 1 0 0.376725 2.315056 -0.082137 4 1 0 -1.358835 1.911980 -0.082979 5 1 0 -0.351042 1.507485 1.352696 6 6 0 1.572554 -0.478130 0.265564 7 1 0 1.816630 -1.483773 -0.082043 8 1 0 2.335252 0.220816 -0.082985 9 1 0 1.481133 -0.449700 1.352730 10 6 0 -1.200406 -1.122691 0.265556 11 1 0 -2.193244 -0.831520 -0.082606 12 1 0 -0.976200 -2.132807 -0.082471 13 1 0 -1.130566 -1.057247 1.352731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9092925 5.9087547 3.6684022 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 185.9674848212 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= 4.29D-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) = -517.683283247 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -- -89.16713 -10.41826 -10.41825 -10.41825 -8.22566 Alpha occ. eigenvalues -- -6.18827 -6.18827 -6.18215 -1.06921 -0.92094 Alpha occ. eigenvalues -- -0.92093 -0.81209 -0.66865 -0.66216 -0.66216 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60257 -0.58065 -0.58065 Alpha occ. eigenvalues -- -0.51518 Alpha virt. eigenvalues -- -0.17625 -0.17623 -0.13415 -0.09927 -0.05817 Alpha virt. eigenvalues -- -0.05816 -0.05755 -0.02774 -0.02773 -0.00491 Alpha virt. eigenvalues -- -0.00485 0.01353 0.16083 0.17609 0.17610 Alpha virt. eigenvalues -- 0.23371 0.23373 0.25281 0.37276 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45557 0.48813 0.48816 0.56392 Alpha virt. eigenvalues -- 0.58623 0.59300 0.59305 0.65034 0.65034 Alpha virt. eigenvalues -- 0.65526 0.66918 0.71083 0.71086 0.71735 Alpha virt. eigenvalues -- 0.71737 0.71835 0.80392 0.80393 1.09245 Alpha virt. eigenvalues -- 1.10807 1.10811 1.21627 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31730 1.31731 1.39901 1.74942 1.81876 Alpha virt. eigenvalues -- 1.81878 1.82575 1.82576 1.84427 1.84428 Alpha virt. eigenvalues -- 1.87320 1.87321 1.89738 1.91330 1.91332 Alpha virt. eigenvalues -- 2.14987 2.14989 2.15197 2.15330 2.16362 Alpha virt. eigenvalues -- 2.16363 2.38502 2.42255 2.42259 2.59513 Alpha virt. eigenvalues -- 2.59513 2.62135 2.63280 2.63879 2.63880 Alpha virt. eigenvalues -- 2.93712 2.98995 2.98995 3.18689 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21836 3.22619 3.22620 3.70244 Alpha virt. eigenvalues -- 4.20645 4.23998 4.23999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16713 -10.41826 -10.41825 -10.41825 -8.22566 1 1 S 1S 0.99611 -0.00001 0.00000 -0.00002 -0.27968 2 2S 0.01483 -0.00009 -0.00002 -0.00025 1.02268 3 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 4 2PY 0.00000 -0.00002 0.00000 0.00001 0.00000 5 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 6 3S -0.02439 -0.00024 -0.00005 -0.00069 0.08141 7 3PX 0.00000 -0.00010 0.00044 0.00001 0.00000 8 3PY 0.00000 0.00042 0.00010 -0.00015 0.00000 9 3PZ -0.00015 0.00002 0.00000 0.00007 0.00207 10 4S 0.00402 0.00345 0.00068 0.00985 -0.03455 11 4PX 0.00000 -0.00039 0.00165 0.00002 0.00000 12 4PY 0.00000 0.00155 0.00037 -0.00057 0.00000 13 4PZ 0.00060 0.00131 0.00026 0.00373 -0.00959 14 5XX 0.00845 -0.00014 -0.00001 -0.00030 -0.01662 15 5YY 0.00845 -0.00008 -0.00004 -0.00032 -0.01662 16 5ZZ 0.00845 -0.00017 -0.00003 -0.00048 -0.01692 17 5XY 0.00000 -0.00001 -0.00003 0.00001 0.00000 18 5XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 19 5YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 20 2 C 1S 0.00001 0.95436 0.03164 0.27229 -0.00020 21 2S 0.00009 0.04802 0.00160 0.01381 -0.00035 22 2PX 0.00002 0.00014 -0.00011 0.00002 -0.00015 23 2PY -0.00010 -0.00061 -0.00004 -0.00004 0.00064 24 2PZ -0.00004 -0.00025 -0.00001 -0.00007 0.00021 25 3S -0.00004 -0.01536 -0.00060 -0.00573 0.00526 26 3PX -0.00007 -0.00036 0.00079 -0.00033 0.00101 27 3PY 0.00030 0.00151 0.00029 0.00120 -0.00433 28 3PZ 0.00000 0.00031 0.00004 0.00053 -0.00013 29 4XX 0.00004 -0.00854 -0.00029 -0.00249 -0.00043 30 4YY -0.00004 -0.00884 -0.00030 -0.00268 -0.00056 31 4ZZ 0.00003 -0.00860 -0.00029 -0.00248 -0.00049 32 4XY 0.00002 0.00008 0.00002 0.00006 0.00004 33 4XZ 0.00001 0.00003 0.00000 0.00001 0.00007 34 4YZ -0.00004 -0.00014 -0.00001 -0.00006 -0.00029 35 3 H 1S -0.00005 -0.00012 -0.00005 -0.00001 0.00000 36 2S -0.00023 0.00210 -0.00060 0.00061 0.00174 37 3PX 0.00002 0.00016 -0.00001 0.00002 -0.00013 38 3PY 0.00003 0.00008 0.00008 0.00001 -0.00018 39 3PZ 0.00000 -0.00006 -0.00002 -0.00003 -0.00005 40 4 H 1S -0.00005 -0.00012 0.00005 -0.00002 0.00000 41 2S -0.00023 0.00208 0.00074 0.00053 0.00174 42 3PX -0.00003 -0.00018 0.00002 -0.00003 0.00019 43 3PY 0.00002 0.00000 -0.00007 0.00001 -0.00011 44 3PZ 0.00000 -0.00006 0.00001 -0.00003 -0.00005 45 5 H 1S -0.00003 -0.00006 0.00000 0.00000 -0.00028 46 2S -0.00017 0.00238 0.00004 0.00012 0.00123 47 3PX -0.00001 0.00002 -0.00007 -0.00001 0.00004 48 3PY 0.00003 -0.00006 -0.00001 0.00005 -0.00019 49 3PZ 0.00004 0.00015 0.00001 0.00008 -0.00021 50 6 C 1S 0.00001 -0.20406 0.74059 0.62915 -0.00020 51 2S 0.00009 -0.01022 0.03724 0.03175 -0.00035 52 2PX -0.00010 0.00016 -0.00052 -0.00027 0.00063 53 2PY 0.00003 -0.00015 0.00010 0.00012 -0.00019 54 2PZ -0.00004 0.00006 -0.00020 -0.00016 0.00021 55 3S -0.00004 0.00264 -0.01161 -0.01128 0.00526 56 3PX 0.00029 0.00024 0.00110 0.00155 -0.00425 57 3PY -0.00009 0.00063 0.00010 -0.00075 0.00129 58 3PZ 0.00000 0.00014 0.00014 0.00058 -0.00013 59 4XX -0.00004 0.00182 -0.00681 -0.00595 -0.00056 60 4YY 0.00004 0.00180 -0.00663 -0.00568 -0.00044 61 4ZZ 0.00003 0.00183 -0.00667 -0.00570 -0.00049 62 4XY 0.00003 0.00000 0.00008 0.00010 0.00005 63 4XZ -0.00004 0.00002 -0.00010 -0.00011 -0.00028 64 4YZ 0.00001 -0.00001 0.00003 0.00003 0.00009 65 7 H 1S -0.00005 0.00008 -0.00007 -0.00008 0.00000 66 2S -0.00023 0.00009 0.00196 0.00114 0.00174 67 3PX 0.00002 -0.00005 -0.00005 0.00002 -0.00009 68 3PY -0.00004 0.00007 -0.00013 -0.00010 0.00020 69 3PZ 0.00000 0.00002 -0.00004 -0.00006 -0.00005 70 8 H 1S -0.00005 -0.00001 -0.00012 -0.00005 0.00000 71 2S -0.00023 -0.00100 0.00130 0.00157 0.00174 72 3PX 0.00004 0.00004 0.00011 0.00003 -0.00019 73 3PY 0.00002 -0.00006 0.00012 0.00009 -0.00011 74 3PZ 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 75 9 H 1S -0.00003 0.00002 -0.00005 -0.00002 -0.00028 76 2S -0.00017 -0.00077 0.00197 0.00109 0.00123 77 3PX 0.00003 0.00003 -0.00007 0.00003 -0.00019 78 3PY -0.00001 -0.00007 -0.00001 0.00002 0.00006 79 3PZ 0.00004 -0.00001 0.00011 0.00013 -0.00021 80 10 C 1S 0.00001 -0.18304 -0.66066 0.71831 -0.00020 81 2S 0.00009 -0.00916 -0.03321 0.03623 -0.00035 82 2PX 0.00008 -0.00007 -0.00040 0.00024 -0.00048 83 2PY 0.00007 -0.00020 -0.00029 0.00027 -0.00045 84 2PZ -0.00004 0.00005 0.00018 -0.00019 0.00021 85 3S -0.00004 0.00232 0.01016 -0.01267 0.00526 86 3PX -0.00022 -0.00052 0.00087 -0.00118 0.00324 87 3PY -0.00021 0.00045 0.00024 -0.00140 0.00303 88 3PZ 0.00000 0.00014 -0.00006 0.00060 -0.00013 89 4XX 0.00000 0.00163 0.00598 -0.00664 -0.00050 90 4YY 0.00000 0.00161 0.00598 -0.00661 -0.00049 91 4ZZ 0.00003 0.00164 0.00594 -0.00650 -0.00049 92 4XY -0.00005 0.00000 0.00010 -0.00020 -0.00008 93 4XZ 0.00003 -0.00001 -0.00007 0.00009 0.00022 94 4YZ 0.00003 -0.00001 -0.00006 0.00009 0.00020 95 11 H 1S -0.00005 -0.00001 0.00012 -0.00006 0.00000 96 2S -0.00023 -0.00097 -0.00112 0.00172 0.00174 97 3PX -0.00004 -0.00001 0.00014 -0.00008 0.00022 98 3PY 0.00000 -0.00007 -0.00005 0.00007 -0.00002 99 3PZ 0.00000 -0.00001 0.00005 -0.00005 -0.00005 100 12 H 1S -0.00005 0.00007 0.00006 -0.00009 0.00000 101 2S -0.00023 0.00014 -0.00179 0.00138 0.00174 102 3PX 0.00000 0.00002 -0.00009 0.00004 0.00000 103 3PY -0.00004 0.00009 0.00008 -0.00011 0.00022 104 3PZ 0.00000 0.00002 0.00003 -0.00006 -0.00005 105 13 H 1S -0.00003 0.00002 0.00004 -0.00003 -0.00028 106 2S -0.00017 -0.00072 -0.00184 0.00133 0.00123 107 3PX -0.00002 0.00001 -0.00008 -0.00002 0.00014 108 3PY -0.00002 -0.00007 -0.00002 0.00001 0.00013 109 3PZ 0.00004 -0.00001 -0.00009 0.00014 -0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -6.18827 -6.18827 -6.18215 -1.06921 -0.92094 1 1 S 1S 0.00000 0.00000 0.00279 0.06032 0.00000 2 2S 0.00000 0.00000 -0.01041 -0.27362 0.00000 3 2PX 0.75295 0.64370 0.00012 0.00000 0.07803 4 2PY -0.64370 0.75295 0.00001 0.00000 0.03119 5 2PZ -0.00008 -0.00009 0.99108 -0.04221 0.00000 6 3S 0.00000 0.00000 0.00101 0.55704 0.00000 7 3PX 0.02436 0.02082 0.00000 -0.00001 -0.18555 8 3PY -0.02082 0.02436 0.00000 0.00000 -0.07416 9 3PZ 0.00000 0.00000 0.02985 0.10060 0.00000 10 4S 0.00000 0.00000 0.00079 0.13486 -0.00001 11 4PX -0.00730 -0.00624 0.00000 0.00001 -0.00106 12 4PY 0.00624 -0.00729 0.00000 0.00000 -0.00042 13 4PZ 0.00000 0.00000 -0.00844 0.00819 -0.00001 14 5XX 0.00070 -0.00013 -0.00022 0.00665 -0.00683 15 5YY -0.00071 0.00013 -0.00022 0.00665 0.00683 16 5ZZ 0.00000 0.00000 0.00078 -0.01052 0.00000 17 5XY -0.00015 -0.00081 0.00000 0.00000 0.02505 18 5XZ 0.00115 0.00099 0.00000 0.00000 -0.02835 19 5YZ -0.00099 0.00115 0.00000 0.00000 -0.01133 20 2 C 1S -0.00008 0.00006 0.00000 -0.07439 0.02477 21 2S -0.00146 0.00107 0.00056 0.14045 -0.04801 22 2PX 0.00003 -0.00030 -0.00010 0.01340 -0.01997 23 2PY -0.00074 0.00048 0.00043 -0.05765 -0.00384 24 2PZ -0.00047 0.00035 0.00006 -0.02363 0.00222 25 3S 0.00356 -0.00263 -0.00102 0.11991 -0.04895 26 3PX 0.00011 -0.00024 -0.00017 0.00347 -0.00935 27 3PY -0.00083 0.00057 0.00071 -0.01488 0.00117 28 3PZ -0.00025 0.00019 -0.00010 -0.00769 0.00142 29 4XX -0.00013 -0.00006 0.00009 -0.00477 0.00034 30 4YY 0.00098 -0.00057 -0.00079 0.00450 0.00151 31 4ZZ 0.00022 -0.00016 0.00007 -0.00358 0.00094 32 4XY -0.00011 0.00043 0.00025 -0.00263 0.00186 33 4XZ 0.00001 0.00038 0.00001 -0.00124 0.00074 34 4YZ 0.00078 -0.00048 -0.00002 0.00535 -0.00021 35 3 H 1S -0.00022 0.00011 0.00010 0.03586 -0.02391 36 2S -0.00093 0.00217 -0.00014 0.00089 -0.00817 37 3PX -0.00001 0.00008 0.00005 -0.00244 0.00102 38 3PY 0.00014 -0.00041 -0.00003 -0.00366 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3PZ 0.00000 0.00000 0.00000 0.00051 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 1.43314 7 3PX 0.90913 8 3PY 0.90912 9 3PZ 1.18089 10 4S 0.35912 11 4PX 0.11326 12 4PY 0.11327 13 4PZ 0.38348 14 5XX 0.01478 15 5YY 0.01477 16 5ZZ -0.01921 17 5XY 0.02890 18 5XZ 0.02345 19 5YZ 0.02344 20 2 C 1S 1.99203 21 2S 0.69061 22 2PX 0.75264 23 2PY 0.61359 24 2PZ 0.72595 25 3S 0.71229 26 3PX 0.39079 27 3PY 0.25865 28 3PZ 0.35857 29 4XX -0.00819 30 4YY -0.00595 31 4ZZ -0.00668 32 4XY 0.00520 33 4XZ 0.00370 34 4YZ 0.00506 35 3 H 1S 0.51491 36 2S 0.25544 37 3PX 0.00479 38 3PY 0.00507 39 3PZ 0.00261 40 4 H 1S 0.51491 41 2S 0.25543 42 3PX 0.00706 43 3PY 0.00279 44 3PZ 0.00261 45 5 H 1S 0.51818 46 2S 0.26812 47 3PX 0.00211 48 3PY 0.00199 49 3PZ 0.00821 50 6 C 1S 1.99203 51 2S 0.69062 52 2PX 0.61876 53 2PY 0.74748 54 2PZ 0.72596 55 3S 0.71226 56 3PX 0.26355 57 3PY 0.38583 58 3PZ 0.35856 59 4XX -0.00609 60 4YY -0.00816 61 4ZZ -0.00668 62 4XY 0.00530 63 4XZ 0.00501 64 4YZ 0.00375 65 7 H 1S 0.51491 66 2S 0.25545 67 3PX 0.00257 68 3PY 0.00729 69 3PZ 0.00261 70 8 H 1S 0.51491 71 2S 0.25544 72 3PX 0.00544 73 3PY 0.00441 74 3PZ 0.00261 75 9 H 1S 0.51819 76 2S 0.26812 77 3PX 0.00199 78 3PY 0.00210 79 3PZ 0.00821 80 10 C 1S 1.99203 81 2S 0.69061 82 2PX 0.67794 83 2PY 0.68831 84 2PZ 0.72596 85 3S 0.71228 86 3PX 0.31978 87 3PY 0.32964 88 3PZ 0.35857 89 4XX -0.00738 90 4YY -0.00754 91 4ZZ -0.00668 92 4XY 0.00598 93 4XZ 0.00443 94 4YZ 0.00433 95 11 H 1S 0.51491 96 2S 0.25544 97 3PX 0.00743 98 3PY 0.00242 99 3PZ 0.00261 100 12 H 1S 0.51491 101 2S 0.25544 102 3PX 0.00228 103 3PY 0.00758 104 3PZ 0.00261 105 13 H 1S 0.51818 106 2S 0.26812 107 3PX 0.00204 108 3PY 0.00205 109 3PZ 0.00821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.970617 0.250723 -0.030562 -0.030564 -0.032236 0.250676 2 C 0.250723 5.163131 0.381860 0.381876 0.376161 -0.030158 3 H -0.030562 0.381860 0.462079 -0.014819 -0.018435 -0.000576 4 H -0.030564 0.381876 -0.014819 0.462056 -0.018441 0.002102 5 H -0.032236 0.376161 -0.018435 -0.018441 0.492258 -0.004111 6 C 0.250676 -0.030158 -0.000576 0.002102 -0.004111 5.163086 7 H -0.030564 0.002102 0.000001 -0.000053 0.000005 0.381864 8 H -0.030566 -0.000574 0.001492 0.000001 -0.000283 0.381875 9 H -0.032235 -0.004114 -0.000283 0.000005 0.004038 0.376176 10 C 0.250683 -0.030173 0.002102 -0.000572 -0.004115 -0.030162 11 H -0.030566 -0.000573 0.000001 0.001491 -0.000283 0.002102 12 H -0.030561 0.002102 -0.000053 0.000001 0.000005 -0.000576 13 H -0.032231 -0.004114 0.000005 -0.000283 0.004041 -0.004110 7 8 9 10 11 12 1 S -0.030564 -0.030566 -0.032235 0.250683 -0.030566 -0.030561 2 C 0.002102 -0.000574 -0.004114 -0.030173 -0.000573 0.002102 3 H 0.000001 0.001492 -0.000283 0.002102 0.000001 -0.000053 4 H -0.000053 0.000001 0.000005 -0.000572 0.001491 0.000001 5 H 0.000005 -0.000283 0.004038 -0.004115 -0.000283 0.000005 6 C 0.381864 0.381875 0.376176 -0.030162 0.002102 -0.000576 7 H 0.462100 -0.014823 -0.018440 -0.000576 0.000001 0.001493 8 H -0.014823 0.462077 -0.018439 0.002102 -0.000053 0.000001 9 H -0.018440 -0.018439 0.492256 -0.004108 0.000005 -0.000283 10 C -0.000576 0.002102 -0.004108 5.163170 0.381871 0.381867 11 H 0.000001 -0.000053 0.000005 0.381871 0.462073 -0.014821 12 H 0.001493 0.000001 -0.000283 0.381867 -0.014821 0.462071 13 H -0.000283 0.000005 0.004034 0.376170 -0.018439 -0.018437 13 1 S -0.032231 2 C -0.004114 3 H 0.000005 4 H -0.000283 5 H 0.004041 6 C -0.004110 7 H -0.000283 8 H 0.000005 9 H 0.004034 10 C 0.376170 11 H -0.018439 12 H -0.018437 13 H 0.492245 Mulliken charges: 1 1 S 0.557386 2 C -0.488249 3 H 0.217188 4 H 0.217200 5 H 0.201396 6 C -0.488187 7 H 0.217173 8 H 0.217186 9 H 0.201389 10 C -0.488259 11 H 0.217192 12 H 0.217190 13 H 0.201396 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557386 2 C 0.147535 6 C 0.147560 10 C 0.147518 Electronic spatial extent (au): = 413.8310 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.9640 Tot= 0.9640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8907 YY= -22.8917 ZZ= -30.6363 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5812 ZZ= -5.1634 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9100 YYY= 2.3334 ZZZ= 5.4586 XYY= -1.9089 XXY= -2.3344 XXZ= -0.7882 XZZ= -0.0011 YZZ= 0.0010 YYZ= -0.7874 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1057 YYYY= -194.0840 ZZZZ= -76.4078 XXXY= 0.0015 XXXZ= 1.6303 YYYX= -0.0025 YYYZ= 1.9940 ZZZX= -0.0013 ZZZY= 0.0009 XXYY= -64.6981 XXZZ= -50.5112 YYZZ= -50.5137 XXYZ= -1.9976 YYXZ= -1.6275 ZZXY= 0.0001 N-N= 1.859674848212D+02 E-N=-1.583558251836D+03 KE= 5.151298276088D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167132 120.978254 2 O -10.418259 15.883015 3 O -10.418252 15.883044 4 O -10.418246 15.882784 5 O -8.225662 18.498349 6 O -6.188266 17.505049 7 O -6.188265 17.505046 8 O -6.182154 17.520690 9 O -1.069208 1.909658 10 O -0.920942 1.421330 11 O -0.920934 1.421328 12 O -0.812091 1.816539 13 O -0.668646 1.045196 14 O -0.662160 1.230442 15 O -0.662155 1.230434 16 O -0.622216 1.050695 17 O -0.622204 1.050724 18 O -0.602575 1.076960 19 O -0.580652 1.397366 20 O -0.580646 1.397395 21 O -0.515177 1.860615 22 V -0.176246 1.785841 23 V -0.176225 1.785866 24 V -0.134151 2.055353 25 V -0.099275 1.261677 26 V -0.058170 0.834099 27 V -0.058162 0.834147 28 V -0.057550 0.916896 29 V -0.027743 1.094020 30 V -0.027733 1.094103 31 V -0.004907 1.016694 32 V -0.004853 1.016966 33 V 0.013533 1.038530 34 V 0.160827 2.140575 35 V 0.176090 2.096728 36 V 0.176101 2.096685 37 V 0.233713 1.721852 38 V 0.233730 1.721848 39 V 0.252813 1.742141 40 V 0.372765 2.080572 41 V 0.396436 1.912734 42 V 0.396437 1.912797 43 V 0.455571 1.831379 44 V 0.488126 1.887714 45 V 0.488162 1.887689 46 V 0.563919 2.278276 47 V 0.586232 1.813956 48 V 0.592998 2.122803 49 V 0.593054 2.122844 50 V 0.650339 2.429590 51 V 0.650342 2.429577 52 V 0.655258 2.418426 53 V 0.669184 2.430744 54 V 0.710831 2.496969 55 V 0.710856 2.497243 56 V 0.717352 2.481478 57 V 0.717373 2.481795 58 V 0.718347 2.508386 59 V 0.803923 2.776807 60 V 0.803926 2.776876 61 V 1.092454 2.266658 62 V 1.108070 2.318943 63 V 1.108114 2.318970 64 V 1.216266 2.475789 65 V 1.240925 2.512826 66 V 1.240941 2.512851 67 V 1.317304 2.585820 68 V 1.317315 2.585841 69 V 1.399014 2.682211 70 V 1.749420 3.571779 71 V 1.818761 2.882759 72 V 1.818776 2.882679 73 V 1.825748 2.958834 74 V 1.825759 3.028364 75 V 1.844272 3.126773 76 V 1.844278 3.126753 77 V 1.873204 3.216958 78 V 1.873214 3.217026 79 V 1.897379 3.267804 80 V 1.913303 3.548296 81 V 1.913320 3.548394 82 V 2.149871 3.284669 83 V 2.149889 3.284697 84 V 2.151972 3.250129 85 V 2.153304 3.309973 86 V 2.163619 3.353212 87 V 2.163634 3.353224 88 V 2.385023 3.474665 89 V 2.422555 3.507209 90 V 2.422589 3.507244 91 V 2.595127 3.785715 92 V 2.595129 3.785720 93 V 2.621350 3.804604 94 V 2.632801 3.773881 95 V 2.638789 3.793384 96 V 2.638801 3.793397 97 V 2.937116 5.040235 98 V 2.989951 4.939063 99 V 2.989954 4.939069 100 V 3.186892 5.071883 101 V 3.202359 5.067170 102 V 3.202362 5.067176 103 V 3.218365 5.053512 104 V 3.226194 5.083039 105 V 3.226202 5.083055 106 V 3.702436 12.396863 107 V 4.206453 10.207801 108 V 4.239980 9.992377 109 V 4.239990 9.992353 Total kinetic energy from orbitals= 5.151298276088D+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+ 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 -88.28698 2 S 1 S Cor( 2S) 1.99923 -8.86872 3 S 1 S Val( 3S) 1.54929 -0.91680 4 S 1 S Ryd( 4S) 0.00228 0.67098 5 S 1 S Ryd( 5S) 0.00001 3.65496 6 S 1 px Cor( 2p) 1.99989 -6.18076 7 S 1 px Val( 3p) 0.96880 -0.39976 8 S 1 px Ryd( 4p) 0.00201 0.19066 9 S 1 py Cor( 2p) 1.99989 -6.18076 10 S 1 py Val( 3p) 0.96881 -0.39977 11 S 1 py Ryd( 4p) 0.00201 0.19066 12 S 1 pz Cor( 2p) 1.99993 -6.17633 13 S 1 pz Val( 3p) 1.55188 -0.45671 14 S 1 pz Ryd( 4p) 0.00719 0.19693 15 S 1 dxy Ryd( 3d) 0.00722 0.76520 16 S 1 dxz Ryd( 3d) 0.00688 0.74539 17 S 1 dyz Ryd( 3d) 0.00688 0.74534 18 S 1 dx2y2 Ryd( 3d) 0.00722 0.76522 19 S 1 dz2 Ryd( 3d) 0.00309 0.69962 20 C 2 S Cor( 1S) 1.99943 -10.30668 21 C 2 S Val( 2S) 1.21217 -0.55117 22 C 2 S Ryd( 3S) 0.00152 0.95263 23 C 2 S Ryd( 4S) 0.00002 4.06513 24 C 2 px Val( 2p) 1.30554 -0.32723 25 C 2 px Ryd( 3p) 0.00084 0.46682 26 C 2 py Val( 2p) 1.06746 -0.35131 27 C 2 py Ryd( 3p) 0.00201 0.43826 28 C 2 pz Val( 2p) 1.25243 -0.32727 29 C 2 pz Ryd( 3p) 0.00068 0.42904 30 C 2 dxy Ryd( 3d) 0.00054 2.04500 31 C 2 dxz Ryd( 3d) 0.00058 1.92516 32 C 2 dyz Ryd( 3d) 0.00097 1.82752 33 C 2 dx2y2 Ryd( 3d) 0.00093 1.94349 34 C 2 dz2 Ryd( 3d) 0.00077 2.25675 35 H 3 S Val( 1S) 0.70153 -0.09037 36 H 3 S Ryd( 2S) 0.00058 0.44966 37 H 3 px Ryd( 2p) 0.00018 2.44304 38 H 3 py Ryd( 2p) 0.00024 2.38828 39 H 3 pz Ryd( 2p) 0.00008 2.16727 40 H 4 S Val( 1S) 0.70152 -0.09036 41 H 4 S Ryd( 2S) 0.00058 0.44965 42 H 4 px Ryd( 2p) 0.00030 2.68804 43 H 4 py Ryd( 2p) 0.00011 2.14300 44 H 4 pz Ryd( 2p) 0.00008 2.16762 45 H 5 S Val( 1S) 0.71950 -0.10099 46 H 5 S Ryd( 2S) 0.00141 0.45791 47 H 5 px Ryd( 2p) 0.00004 2.11203 48 H 5 py Ryd( 2p) 0.00007 2.07452 49 H 5 pz Ryd( 2p) 0.00038 2.80431 50 C 6 S Cor( 1S) 1.99943 -10.30667 51 C 6 S Val( 2S) 1.21216 -0.55116 52 C 6 S Ryd( 3S) 0.00152 0.95264 53 C 6 S Ryd( 4S) 0.00002 4.06515 54 C 6 px Val( 2p) 1.07629 -0.35041 55 C 6 px Ryd( 3p) 0.00197 0.43931 56 C 6 py Val( 2p) 1.29668 -0.32811 57 C 6 py Ryd( 3p) 0.00088 0.46578 58 C 6 pz Val( 2p) 1.25245 -0.32726 59 C 6 pz Ryd( 3p) 0.00068 0.42904 60 C 6 dxy Ryd( 3d) 0.00062 2.02543 61 C 6 dxz Ryd( 3d) 0.00096 1.83137 62 C 6 dyz Ryd( 3d) 0.00060 1.92134 63 C 6 dx2y2 Ryd( 3d) 0.00086 1.96305 64 C 6 dz2 Ryd( 3d) 0.00077 2.25677 65 H 7 S Val( 1S) 0.70153 -0.09038 66 H 7 S Ryd( 2S) 0.00058 0.44966 67 H 7 px Ryd( 2p) 0.00010 2.12179 68 H 7 py Ryd( 2p) 0.00032 2.70956 69 H 7 pz Ryd( 2p) 0.00008 2.16726 70 H 8 S Val( 1S) 0.70152 -0.09037 71 H 8 S Ryd( 2S) 0.00058 0.44967 72 H 8 px Ryd( 2p) 0.00026 2.43180 73 H 8 py Ryd( 2p) 0.00016 2.39922 74 H 8 pz Ryd( 2p) 0.00008 2.16765 75 H 9 S Val( 1S) 0.71950 -0.10097 76 H 9 S Ryd( 2S) 0.00141 0.45787 77 H 9 px Ryd( 2p) 0.00007 2.07591 78 H 9 py Ryd( 2p) 0.00004 2.11066 79 H 9 pz Ryd( 2p) 0.00038 2.80435 80 C 10 S Cor( 1S) 1.99943 -10.30667 81 C 10 S Val( 2S) 1.21216 -0.55117 82 C 10 S Ryd( 3S) 0.00152 0.95264 83 C 10 S Ryd( 4S) 0.00002 4.06514 84 C 10 px Val( 2p) 1.17763 -0.34017 85 C 10 px Ryd( 3p) 0.00147 0.45146 86 C 10 py Val( 2p) 1.19538 -0.33837 87 C 10 py Ryd( 3p) 0.00138 0.45361 88 C 10 pz Val( 2p) 1.25245 -0.32727 89 C 10 pz Ryd( 3p) 0.00068 0.42905 90 C 10 dxy Ryd( 3d) 0.00105 1.91224 91 C 10 dxz Ryd( 3d) 0.00079 1.87276 92 C 10 dyz Ryd( 3d) 0.00076 1.87997 93 C 10 dx2y2 Ryd( 3d) 0.00042 2.07623 94 C 10 dz2 Ryd( 3d) 0.00077 2.25676 95 H 11 S Val( 1S) 0.70152 -0.09037 96 H 11 S Ryd( 2S) 0.00058 0.44966 97 H 11 px Ryd( 2p) 0.00035 2.68208 98 H 11 py Ryd( 2p) 0.00007 2.14906 99 H 11 pz Ryd( 2p) 0.00008 2.16749 100 H 12 S Val( 1S) 0.70152 -0.09037 101 H 12 S Ryd( 2S) 0.00058 0.44967 102 H 12 px Ryd( 2p) 0.00006 2.12674 103 H 12 py Ryd( 2p) 0.00035 2.70446 104 H 12 pz Ryd( 2p) 0.00008 2.16744 105 H 13 S Val( 1S) 0.71950 -0.10098 106 H 13 S Ryd( 2S) 0.00141 0.45788 107 H 13 px Ryd( 2p) 0.00006 2.09187 108 H 13 py Ryd( 2p) 0.00005 2.09469 109 H 13 pz Ryd( 2p) 0.00038 2.80434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91747 9.99895 5.03879 0.04479 15.08253 C 2 -0.84589 1.99943 4.83760 0.00887 6.84589 H 3 0.29740 0.00000 0.70153 0.00107 0.70260 H 4 0.29741 0.00000 0.70152 0.00107 0.70259 H 5 0.27860 0.00000 0.71950 0.00190 0.72140 C 6 -0.84588 1.99943 4.83759 0.00887 6.84588 H 7 0.29740 0.00000 0.70153 0.00107 0.70260 H 8 0.29740 0.00000 0.70152 0.00107 0.70260 H 9 0.27860 0.00000 0.71950 0.00190 0.72140 C 10 -0.84592 1.99943 4.83762 0.00887 6.84592 H 11 0.29741 0.00000 0.70152 0.00107 0.70259 H 12 0.29740 0.00000 0.70152 0.00107 0.70260 H 13 0.27861 0.00000 0.71950 0.00190 0.72139 ======================================================================= * Total * 1.00000 15.99723 25.91924 0.08352 42.00000 Natural Population -------------------------------------------------------- Core 15.99723 ( 99.9827% of 16) Valence 25.91924 ( 99.6894% of 26) Natural Minimal Basis 41.91648 ( 99.8011% of 42) Natural Rydberg Basis 0.08352 ( 0.1989% 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 41.83514 0.16486 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83792 ( 99.377% of 26) ================== ============================ Total Lewis 41.83514 ( 99.607% of 42) ----------------------------------------------------- Valence non-Lewis 0.12493 ( 0.297% of 42) Rydberg non-Lewis 0.03993 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16486 ( 0.393% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98631) BD ( 1) S 1 - C 2 ( 51.32%) 0.7164* S 1 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 -0.1838 0.0081 0.0000 0.7908 -0.0348 0.0000 0.4038 0.0260 -0.0218 -0.0140 0.0604 -0.0444 -0.0051 ( 48.68%) 0.6977* C 2 s( 19.72%)p 4.06( 80.14%)d 0.01( 0.14%) 0.0003 0.4439 0.0140 -0.0033 0.1852 -0.0014 -0.7966 0.0062 -0.3639 -0.0099 -0.0117 -0.0054 0.0234 -0.0238 -0.0096 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.32%) 0.7164* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 0.7767 -0.0342 0.0000 -0.2362 0.0104 0.0000 0.4039 0.0260 -0.0275 0.0594 -0.0180 0.0411 -0.0051 ( 48.68%) 0.6977* C 6 s( 19.73%)p 4.06( 80.14%)d 0.01( 0.14%) 0.0003 0.4439 0.0140 -0.0033 -0.7824 0.0061 0.2379 -0.0018 -0.3639 -0.0098 -0.0148 0.0230 -0.0070 0.0220 -0.0096 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.32%) 0.7164* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.5929 0.0261 0.0000 -0.5545 0.0244 0.0000 0.4039 0.0260 0.0494 -0.0453 -0.0424 0.0033 -0.0051 ( 48.68%) 0.6977* C 10 s( 19.73%)p 4.06( 80.14%)d 0.01( 0.14%) 0.0003 0.4439 0.0140 -0.0033 0.5973 -0.0046 0.5586 -0.0043 -0.3639 -0.0098 0.0265 -0.0176 -0.0164 0.0018 -0.0096 4. (1.98721) BD ( 1) C 2 - H 3 ( 64.83%) 0.8052* C 2 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 -0.0056 0.0006 0.5981 -0.0082 0.5498 0.0120 -0.2725 0.0079 0.0139 -0.0130 -0.0075 0.0059 -0.0059 ( 35.17%) 0.5930* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0135 -0.0177 0.0058 5. (1.98721) BD ( 1) C 2 - H 4 ( 64.83%) 0.8052* C 2 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 0.0056 -0.0006 0.7790 -0.0020 -0.2300 -0.0144 0.2732 -0.0080 0.0038 -0.0150 0.0010 -0.0146 0.0059 ( 35.17%) 0.5930* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0199 0.0099 -0.0058 6. (1.99411) 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 0.0209 -0.0046 -0.0918 0.0197 0.8472 0.0076 -0.0010 0.0020 -0.0087 -0.0021 0.0193 ( 35.77%) 0.5981* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0004 -0.0018 -0.0226 7. (1.98721) BD ( 1) C 6 - H 7 ( 64.83%) 0.8052* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 -0.0056 0.0006 0.1771 0.0145 -0.7929 0.0011 -0.2725 0.0080 -0.0018 0.0000 0.0150 -0.0150 -0.0059 ( 35.17%) 0.5930* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0086 0.0205 0.0058 8. (1.98721) BD ( 1) C 6 - H 8 ( 64.83%) 0.8052* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 -0.0056 0.0006 0.5886 0.0115 0.5596 -0.0090 -0.2733 0.0080 0.0145 -0.0084 -0.0125 -0.0040 -0.0059 ( 35.17%) 0.5930* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0186 -0.0123 0.0058 9. (1.99411) 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 0.5219 -0.0018 0.0010 -0.0899 0.0194 0.0278 -0.0059 0.8472 0.0075 -0.0013 -0.0085 0.0026 0.0019 0.0193 ( 35.77%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0018 0.0005 -0.0226 10. (1.98721) BD ( 1) C 10 - H 11 ( 64.83%) 0.8052* C 10 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 -0.0056 0.0006 -0.7752 -0.0063 0.2428 -0.0131 -0.2730 0.0080 -0.0121 0.0130 -0.0075 0.0091 -0.0059 ( 35.17%) 0.5930* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0221 -0.0028 0.0058 11. (1.98721) BD ( 1) C 10 - H 12 ( 64.83%) 0.8052* C 10 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 -0.0056 0.0006 0.1905 -0.0135 -0.7897 -0.0054 -0.2728 0.0080 -0.0108 -0.0066 0.0135 -0.0106 -0.0059 ( 35.17%) 0.5930* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0013 0.0222 0.0058 12. (1.99411) BD ( 1) C 10 - H 13 ( 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 0.0687 -0.0148 0.0643 -0.0138 0.8472 0.0075 0.0023 0.0065 0.0061 0.0002 0.0193 ( 35.77%) 0.5981* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0014 0.0013 -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. (1.97340) LP ( 1) S 1 s( 49.13%)p 1.04( 50.86%)d 0.00( 0.01%) 0.0000 -0.0002 0.7009 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( 23.75%)p 1.44( 34.13%)d 1.77( 42.12%) 0.0000 0.0000 0.0151 0.4871 0.0032 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0394 -0.5829 0.0000 0.0000 0.0000 -0.0003 0.6490 23. (0.00451) 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 0.0363 0.0569 0.0000 0.0296 0.0464 0.0000 0.0000 0.0000 0.9746 0.1598 0.1307 -0.0004 0.0000 24. (0.00451) RY*( 3) 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 -0.0296 -0.0464 0.0000 0.0363 0.0568 0.0000 0.0000 -0.0002 0.0003 -0.1306 0.1599 0.9746 0.0002 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 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0848 0.0491 0.0000 0.0000 0.0002 -0.1304 0.0001 0.9736 -0.1594 -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 -0.0001 0.0000 0.0000 -0.0848 0.0488 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 -0.1593 0.9737 -0.0001 0.1303 0.0000 27. (0.00075) RY*( 6) S 1 s( 70.51%)p 0.38( 26.81%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8385 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0186 0.5175 0.0000 0.0001 -0.0003 0.0001 -0.1636 28. (0.00012) RY*( 7) 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 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0001 -0.0407 0.0003 -0.0599 -0.0498 0.0000 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 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0499 -0.0596 -0.0003 0.0408 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 6.73( 39.02%)d 9.52( 55.18%) 32. (0.00237) RY*( 1) C 2 s( 47.73%)p 0.90( 42.77%)d 0.20( 9.50%) 0.0000 -0.0165 0.6899 0.0327 -0.0039 -0.1445 0.0166 0.6231 -0.0020 -0.1349 -0.0191 -0.0574 0.2465 -0.0387 0.1706 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0003 0.0000 -0.0108 -0.8750 -0.0025 -0.2032 0.0000 -0.0002 0.3880 0.0754 0.0178 -0.1907 0.0001 34. (0.00042) RY*( 3) C 2 s( 5.58%)p14.44( 80.66%)d 2.46( 13.76%) 0.0000 0.0142 0.2067 0.1136 -0.0038 0.0614 0.0162 -0.2640 0.0117 -0.8560 -0.0660 0.0411 -0.1769 -0.1340 -0.2869 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.01( 25.28%)d81.79( 73.82%) 0.0000 -0.0133 -0.0276 0.0899 0.0044 -0.1069 -0.0190 0.4591 -0.0026 0.1737 -0.0019 0.1567 -0.6737 -0.0036 -0.5097 36. (0.00005) RY*( 5) C 2 s( 16.50%)p 1.75( 28.89%)d 3.31( 54.62%) 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( 1.41%)d69.90( 98.59%) 39. (0.00000) RY*( 8) C 2 s( 97.72%)p 0.01( 1.11%)d 0.01( 1.17%) 40. (0.00000) RY*( 9) C 2 s( 24.52%)p 0.63( 15.56%)d 2.44( 59.93%) 41. (0.00001) RY*(10) C 2 s( 7.10%)p 0.84( 5.97%)d12.24( 86.92%) 42. (0.00060) RY*( 1) H 3 s( 95.90%)p 0.04( 4.10%) -0.0015 0.9793 0.0733 -0.1245 -0.1419 43. (0.00005) RY*( 2) H 3 s( 3.18%)p30.44( 96.82%) 44. (0.00004) RY*( 3) H 3 s( 0.84%)p99.99( 99.16%) 45. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 46. (0.00060) RY*( 1) H 4 s( 95.90%)p 0.04( 4.10%) -0.0015 0.9793 -0.0109 -0.1440 -0.1419 47. (0.00005) RY*( 2) H 4 s( 3.18%)p30.44( 96.82%) 48. (0.00004) RY*( 3) H 4 s( 0.84%)p99.99( 99.16%) 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 0.9900 0.0319 -0.1376 0.0012 51. (0.00005) RY*( 2) H 5 s( 1.94%)p50.48( 98.06%) 52. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 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 0.0327 0.0163 0.6121 -0.0049 -0.1857 -0.0020 -0.1350 -0.0241 0.2422 -0.0736 0.0358 0.1706 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0003 0.0000 -0.0032 -0.2611 -0.0106 -0.8595 0.0000 0.0002 0.3591 0.0226 0.0741 0.2407 0.0001 56. (0.00042) RY*( 3) C 6 s( 5.58%)p14.45( 80.66%)d 2.46( 13.76%) 0.0000 0.0142 0.2067 0.1135 0.0160 -0.2594 -0.0048 0.0787 0.0117 -0.8560 -0.0831 -0.1738 0.0528 0.1241 -0.2869 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.03( 25.27%)d81.89( 73.83%) 0.0000 -0.0133 -0.0276 0.0899 -0.0187 0.4510 0.0057 -0.1372 -0.0026 0.1737 -0.0023 -0.6618 0.2010 0.0034 -0.5098 58. (0.00005) RY*( 5) C 6 s( 16.50%)p 1.75( 28.89%)d 3.31( 54.62%) 59. (0.00001) RY*( 6) C 6 s( 2.03%)p 8.14( 16.52%)d40.15( 81.45%) 60. (0.00000) RY*( 7) C 6 s( 97.97%)p 0.01( 0.87%)d 0.01( 1.16%) 61. (0.00000) RY*( 8) C 6 s( 0.45%)p 1.96( 0.88%)d99.99( 98.67%) 62. (0.00001) RY*( 9) C 6 s( 19.91%)p 0.80( 15.83%)d 3.23( 64.26%) 63. (0.00001) RY*(10) C 6 s( 8.99%)p 0.87( 7.83%)d 9.25( 83.17%) 64. (0.00060) RY*( 1) H 7 s( 95.90%)p 0.04( 4.10%) -0.0015 0.9793 -0.1445 -0.0013 -0.1418 65. (0.00005) RY*( 2) H 7 s( 3.18%)p30.44( 96.82%) 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. (0.00060) RY*( 1) H 8 s( 95.90%)p 0.04( 4.10%) -0.0015 0.9793 -0.1194 0.0814 -0.1419 69. (0.00005) RY*( 2) H 8 s( 0.99%)p99.99( 99.01%) 70. (0.00004) RY*( 3) H 8 s( 3.03%)p31.97( 96.97%) 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 -0.1352 0.0412 0.0013 73. (0.00005) RY*( 2) H 9 s( 1.94%)p50.47( 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( 0.11%)p99.99( 99.89%) 76. (0.00237) RY*( 1) C 10 s( 47.72%)p 0.90( 42.77%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0327 -0.0124 -0.4671 -0.0116 -0.4371 -0.0020 -0.1350 0.0430 -0.1849 -0.1729 0.0029 0.1706 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0001 0.0000 -0.0076 -0.6137 0.0081 0.6560 0.0000 -0.0002 0.0289 0.0528 -0.0566 -0.4313 0.0000 78. (0.00042) RY*( 3) C 10 s( 5.58%)p14.46( 80.66%)d 2.47( 13.76%) 0.0000 0.0142 0.2067 0.1135 -0.0122 0.1981 -0.0114 0.1851 0.0117 -0.8560 0.1491 0.1326 0.1240 0.0100 -0.2868 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.02( 25.26%)d81.89( 73.84%) 0.0000 -0.0133 -0.0275 0.0899 0.0143 -0.3442 0.0133 -0.3219 -0.0026 0.1737 0.0042 0.5052 0.4724 0.0002 -0.5099 80. (0.00005) RY*( 5) C 10 s( 16.51%)p 1.75( 28.89%)d 3.31( 54.60%) 81. (0.00002) RY*( 6) C 10 s( 0.00%)p 1.00( 17.88%)d 4.59( 82.12%) 82. (0.00000) RY*( 7) C 10 s( 97.75%)p 0.01( 1.11%)d 0.01( 1.14%) 83. (0.00000) RY*( 8) C 10 s( 2.74%)p 1.17( 3.22%)d34.30( 94.04%) 84. (0.00001) RY*( 9) C 10 s( 21.32%)p 0.74( 15.68%)d 2.96( 63.01%) 85. (0.00000) RY*(10) C 10 s( 7.54%)p 0.54( 4.04%)d11.73( 88.42%) 86. (0.00060) RY*( 1) H 11 s( 95.90%)p 0.04( 4.10%) -0.0015 0.9793 0.0712 0.1257 -0.1419 87. (0.00005) RY*( 2) H 11 s( 3.18%)p30.44( 96.82%) 88. (0.00004) RY*( 3) H 11 s( 0.84%)p99.99( 99.16%) 89. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 90. (0.00060) RY*( 1) H 12 s( 95.90%)p 0.04( 4.10%) -0.0015 0.9793 0.1302 0.0626 -0.1419 91. (0.00005) RY*( 2) H 12 s( 3.18%)p30.44( 96.82%) 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 0.9900 0.1032 0.0965 0.0013 95. (0.00004) RY*( 2) H 13 s( 1.07%)p92.81( 98.93%) 96. (0.00004) RY*( 3) H 13 s( 0.88%)p99.99( 99.12%) 97. (0.00000) RY*( 4) H 13 s( 0.11%)p99.99( 99.89%) 98. (0.02230) BD*( 1) S 1 - C 2 ( 48.68%) 0.6977* S 1 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 0.1838 -0.0081 0.0000 -0.7908 0.0348 0.0000 -0.4038 -0.0260 0.0218 0.0140 -0.0604 0.0444 0.0051 ( 51.32%) -0.7164* C 2 s( 19.72%)p 4.06( 80.14%)d 0.01( 0.14%) -0.0003 -0.4439 -0.0140 0.0033 -0.1852 0.0014 0.7966 -0.0062 0.3639 0.0099 0.0117 0.0054 -0.0234 0.0238 0.0096 99. (0.02230) BD*( 1) S 1 - C 6 ( 48.68%) 0.6977* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0075 -0.0012 0.0000 -0.7767 0.0342 0.0000 0.2362 -0.0104 0.0000 -0.4039 -0.0260 0.0275 -0.0594 0.0180 -0.0411 0.0051 ( 51.32%) -0.7164* C 6 s( 19.73%)p 4.06( 80.14%)d 0.01( 0.14%) -0.0003 -0.4439 -0.0140 0.0033 0.7824 -0.0061 -0.2379 0.0018 0.3639 0.0098 0.0148 -0.0230 0.0070 -0.0220 0.0096 100. (0.02230) BD*( 1) S 1 - C 10 ( 48.68%) 0.6977* S 1 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.5929 -0.0261 0.0000 0.5545 -0.0244 0.0000 -0.4039 -0.0260 -0.0494 0.0453 0.0424 -0.0033 0.0051 ( 51.32%) -0.7164* C 10 s( 19.73%)p 4.06( 80.14%)d 0.01( 0.14%) -0.0003 -0.4439 -0.0140 0.0033 -0.5973 0.0046 -0.5586 0.0043 0.3639 0.0098 -0.0265 0.0176 0.0164 -0.0018 0.0096 101. (0.00461) BD*( 1) C 2 - H 3 ( 35.17%) 0.5930* C 2 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 0.0056 -0.0006 -0.5981 0.0082 -0.5498 -0.0120 0.2725 -0.0079 -0.0139 0.0130 0.0075 -0.0059 0.0059 ( 64.83%) -0.8052* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0135 0.0177 -0.0058 102. (0.00462) BD*( 1) C 2 - H 4 ( 35.17%) 0.5930* C 2 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 -0.0056 0.0006 -0.7790 0.0020 0.2300 0.0144 -0.2732 0.0080 -0.0038 0.0150 -0.0010 0.0146 -0.0059 ( 64.83%) -0.8052* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0199 -0.0099 0.0058 103. (0.01012) 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 -0.0209 0.0046 0.0918 -0.0197 -0.8472 -0.0076 0.0010 -0.0020 0.0087 0.0021 -0.0193 ( 64.23%) -0.8014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0004 0.0018 0.0226 104. (0.00461) BD*( 1) C 6 - H 7 ( 35.17%) 0.5930* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 0.0056 -0.0006 -0.1771 -0.0145 0.7929 -0.0011 0.2725 -0.0080 0.0018 0.0000 -0.0150 0.0150 0.0059 ( 64.83%) -0.8052* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0086 -0.0205 -0.0058 105. (0.00461) BD*( 1) C 6 - H 8 ( 35.17%) 0.5930* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 0.0056 -0.0006 -0.5886 -0.0115 -0.5596 0.0090 0.2733 -0.0080 -0.0145 0.0084 0.0125 0.0040 0.0059 ( 64.83%) -0.8052* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0186 0.0123 -0.0058 106. (0.01012) 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 -0.5219 0.0018 -0.0010 0.0899 -0.0194 -0.0278 0.0059 -0.8472 -0.0075 0.0013 0.0085 -0.0026 -0.0019 -0.0193 ( 64.23%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0018 -0.0005 0.0226 107. (0.00461) BD*( 1) C 10 - H 11 ( 35.17%) 0.5930* C 10 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 0.0056 -0.0006 0.7752 0.0063 -0.2428 0.0131 0.2730 -0.0080 0.0121 -0.0130 0.0075 -0.0091 0.0059 ( 64.83%) -0.8052* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0221 0.0028 -0.0058 108. (0.00461) BD*( 1) C 10 - H 12 ( 35.17%) 0.5930* C 10 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 0.0056 -0.0006 -0.1905 0.0135 0.7897 0.0054 0.2728 -0.0080 0.0108 0.0066 -0.0135 0.0106 0.0059 ( 64.83%) -0.8052* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0013 -0.0222 -0.0058 109. (0.01012) BD*( 1) C 10 - H 13 ( 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 -0.0687 0.0148 -0.0643 0.0138 -0.8472 -0.0075 -0.0023 -0.0065 -0.0061 -0.0002 -0.0193 ( 64.23%) -0.8014* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0014 -0.0013 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 64.4 103.1 61.0 103.1 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 64.4 343.1 61.0 343.1 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 64.4 223.1 61.0 223.1 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 0.77 0.018 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 0.54 0.77 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 0.77 0.018 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 0.54 0.77 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 0.77 0.018 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 0.54 0.77 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 /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 0.65 1.43 0.027 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 / 23. RY*( 2) S 1 0.62 1.43 0.027 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 /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 / 24. RY*( 3) S 1 0.56 1.43 0.025 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 2.32 1.02 0.044 21. LP ( 1) S 1 /109. BD*( 1) C 10 - H 13 2.32 1.02 0.044 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 -0.83027 104(v),108(v),99(g),100(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83029 102(v),107(v),98(g),100(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.83030 101(v),105(v),99(g),98(g) 4. BD ( 1) C 2 - H 3 1.98721 -0.72250 100(v) 5. BD ( 1) C 2 - H 4 1.98721 -0.72250 99(v),23(v) 6. BD ( 1) C 2 - H 5 1.99411 -0.72710 7. BD ( 1) C 6 - H 7 1.98721 -0.72250 98(v),23(v) 8. BD ( 1) C 6 - H 8 1.98721 -0.72249 100(v) 9. BD ( 1) C 6 - H 9 1.99411 -0.72710 10. BD ( 1) C 10 - H 11 1.98721 -0.72250 99(v),24(v) 11. BD ( 1) C 10 - H 12 1.98721 -0.72249 98(v),24(v) 12. BD ( 1) C 10 - H 13 1.99411 -0.72711 13. CR ( 1) S 1 2.00000 -88.28698 14. CR ( 2) S 1 1.99923 -8.86873 15. CR ( 3) S 1 1.99989 -6.18076 16. CR ( 4) S 1 1.99989 -6.18076 17. CR ( 5) S 1 1.99993 -6.17631 18. CR ( 1) C 2 1.99942 -10.30644 98(g),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99942 -10.30643 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30643 100(g),86(v),90(v),94(v) 21. LP ( 1) S 1 1.97340 -0.75313 109(v),106(v),103(v) 22. RY*( 1) S 1 0.00672 0.32866 23. RY*( 2) S 1 0.00451 0.70720 24. RY*( 3) S 1 0.00451 0.70723 25. RY*( 4) S 1 0.00137 0.78738 26. RY*( 5) S 1 0.00137 0.78736 27. RY*( 6) S 1 0.00075 0.66114 28. RY*( 7) S 1 0.00012 0.18373 29. RY*( 8) S 1 0.00012 0.18377 30. RY*( 9) S 1 0.00000 3.66855 31. RY*( 10) S 1 0.00000 0.56686 32. RY*( 1) C 2 0.00237 0.91182 33. RY*( 2) C 2 0.00088 0.76712 34. RY*( 3) C 2 0.00042 0.69057 35. RY*( 4) C 2 0.00013 1.53354 36. RY*( 5) C 2 0.00005 1.37080 37. RY*( 6) C 2 0.00002 1.56605 38. RY*( 7) C 2 0.00000 2.13395 39. RY*( 8) C 2 0.00000 3.98539 40. RY*( 9) C 2 0.00000 1.50229 41. RY*( 10) C 2 0.00001 1.87288 42. RY*( 1) H 3 0.00060 0.51061 43. RY*( 2) H 3 0.00005 2.07697 44. RY*( 3) H 3 0.00004 2.09396 45. RY*( 4) H 3 0.00001 2.76151 46. RY*( 1) H 4 0.00060 0.51058 47. RY*( 2) H 4 0.00005 2.07696 48. RY*( 3) H 4 0.00004 2.09400 49. RY*( 4) H 4 0.00001 2.76156 50. RY*( 1) H 5 0.00145 0.48444 51. RY*( 2) H 5 0.00005 2.09406 52. RY*( 3) H 5 0.00003 2.11418 53. RY*( 4) H 5 0.00000 2.74961 54. RY*( 1) C 6 0.00237 0.91183 55. RY*( 2) C 6 0.00088 0.76710 56. RY*( 3) C 6 0.00042 0.69052 57. RY*( 4) C 6 0.00013 1.53367 58. RY*( 5) C 6 0.00005 1.37079 59. RY*( 6) C 6 0.00001 1.75949 60. RY*( 7) C 6 0.00000 3.99281 61. RY*( 8) C 6 0.00000 1.93956 62. RY*( 9) C 6 0.00001 1.54318 63. RY*( 10) C 6 0.00001 1.82555 64. RY*( 1) H 7 0.00060 0.51059 65. RY*( 2) H 7 0.00005 2.07693 66. RY*( 3) H 7 0.00004 2.09399 67. RY*( 4) H 7 0.00001 2.76155 68. RY*( 1) H 8 0.00060 0.51063 69. RY*( 2) H 8 0.00005 2.11893 70. RY*( 3) H 8 0.00004 2.05201 71. RY*( 4) H 8 0.00001 2.76156 72. RY*( 1) H 9 0.00145 0.48441 73. RY*( 2) H 9 0.00005 2.09405 74. RY*( 3) H 9 0.00003 2.11419 75. RY*( 4) H 9 0.00000 2.74966 76. RY*( 1) C 10 0.00237 0.91176 77. RY*( 2) C 10 0.00088 0.76701 78. RY*( 3) C 10 0.00042 0.69046 79. RY*( 4) C 10 0.00013 1.53387 80. RY*( 5) C 10 0.00005 1.37062 81. RY*( 6) C 10 0.00002 1.56611 82. RY*( 7) C 10 0.00000 3.98476 83. RY*( 8) C 10 0.00000 2.06732 84. RY*( 9) C 10 0.00001 1.55115 85. RY*( 10) C 10 0.00000 1.89142 86. RY*( 1) H 11 0.00060 0.51061 87. RY*( 2) H 11 0.00005 2.07694 88. RY*( 3) H 11 0.00004 2.09398 89. RY*( 4) H 11 0.00001 2.76156 90. RY*( 1) H 12 0.00060 0.51063 91. RY*( 2) H 12 0.00005 2.07696 92. RY*( 3) H 12 0.00004 2.09397 93. RY*( 4) H 12 0.00001 2.76154 94. RY*( 1) H 13 0.00145 0.48442 95. RY*( 2) H 13 0.00004 2.10312 96. RY*( 3) H 13 0.00004 2.10511 97. RY*( 4) H 13 0.00000 2.74964 98. BD*( 1) S 1 - C 2 0.02230 -0.06517 99. BD*( 1) S 1 - C 6 0.02230 -0.06515 100. BD*( 1) S 1 - C 10 0.02230 -0.06514 101. BD*( 1) C 2 - H 3 0.00461 0.26943 102. BD*( 1) C 2 - H 4 0.00462 0.26944 103. BD*( 1) C 2 - H 5 0.01012 0.26308 104. BD*( 1) C 6 - H 7 0.00461 0.26943 105. BD*( 1) C 6 - H 8 0.00461 0.26943 106. BD*( 1) C 6 - H 9 0.01012 0.26312 107. BD*( 1) C 10 - H 11 0.00461 0.26942 108. BD*( 1) C 10 - H 12 0.00461 0.26943 109. BD*( 1) C 10 - H 13 0.01012 0.26310 ------------------------------- Total Lewis 41.83514 ( 99.6075%) Valence non-Lewis 0.12493 ( 0.2975%) Rydberg non-Lewis 0.03993 ( 0.0951%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-4\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\06-Ma r-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\S(CH3)3 + NBO\\1,1\S,0,-0.000018,0.000049,-0.521422\C,0,0.37149,-1.601063,0.26 5516\H,0,-0.377711,-2.314896,-0.082137\H,0,1.35802,-1.912559,-0.082979 \H,0,0.3504,-1.507635,1.352696\C,0,-1.57235,0.4788,0.265564\H,0,-1.815 997,1.484547,-0.082043\H,0,-2.335346,-0.219821,-0.082985\H,0,-1.480941 ,0.450331,1.35273\C,0,1.200885,1.122179,0.265556\H,0,2.193598,0.830585 ,-0.082606\H,0,0.977109,2.13239,-0.082471\H,0,1.131017,1.056765,1.3527 31\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.6832832\RMSD=3.597e-09\ Dipole=0.0000275,-0.0000242,0.3792681\Quadrupole=1.9197694,1.9190708,- 3.8388402,-0.0000762,-0.0000365,0.0001221\PG=C01 [X(C3H9S1)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 23.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:45:31 2015.