Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63975/Gau-16495.inp -scrdir=/home/scan-user-1/run/63975/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16496. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729206.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; ---------- S(CH3)3 MO ---------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.21645 1.24119 1.42403 H -1.56578 2.27532 1.43445 H -1.56371 0.73146 2.32464 H -0.12919 1.19451 1.34061 C -1.21893 1.24297 -1.42388 H -1.56649 0.7333 -2.32442 H -1.56958 2.27666 -1.43337 H -0.13153 1.19759 -1.34163 C -1.21437 -1.22415 -0.00151 H -1.56079 -1.7508 0.88965 H -1.56281 -1.74983 -0.89247 H -0.12731 -1.12709 -0.00269 S -2.00332 0.41888 0.00025 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216446 1.241193 1.424028 2 1 0 -1.565777 2.275321 1.434450 3 1 0 -1.563706 0.731464 2.324643 4 1 0 -0.129193 1.194508 1.340605 5 6 0 -1.218934 1.242973 -1.423880 6 1 0 -1.566487 0.733302 -2.324417 7 1 0 -1.569580 2.276662 -1.433371 8 1 0 -0.131533 1.197589 -1.341627 9 6 0 -1.214367 -1.224151 -0.001515 10 1 0 -1.560790 -1.750805 0.889655 11 1 0 -1.562809 -1.749828 -0.892474 12 1 0 -0.127309 -1.127088 -0.002693 13 16 0 -2.003320 0.418879 0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091568 1.782117 0.000000 4 H 1.091448 1.800205 1.800157 0.000000 5 C 2.847909 3.058774 3.798939 2.971912 0.000000 6 H 3.798858 4.062869 4.649061 3.963699 1.091570 7 H 3.059677 2.867824 4.063292 3.307676 1.091585 8 H 2.971159 3.305324 3.963575 2.682235 1.091451 9 C 2.847823 3.798919 3.059000 2.971329 2.847778 10 H 3.058787 4.062821 2.867204 3.305706 3.798949 11 H 3.798994 4.649345 4.062838 3.963711 3.059003 12 H 2.971617 3.963705 3.306652 2.682212 2.971297 13 S 1.822779 2.386370 2.386166 2.431155 1.822781 6 7 8 9 10 6 H 0.000000 7 H 1.782115 0.000000 8 H 1.800148 1.800221 0.000000 9 C 3.058020 3.798958 2.972079 0.000000 10 H 4.062152 4.649410 3.964142 1.091584 0.000000 11 H 2.866429 4.062664 3.307198 1.091584 1.782130 12 H 3.304950 3.963900 2.682702 1.091384 1.800049 13 S 2.386157 2.386367 2.431173 1.822634 2.386295 11 12 13 11 H 0.000000 12 H 1.800049 0.000000 13 S 2.386271 2.430935 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 6 0 1.562535 -0.511891 0.265490 2 1 0 1.784450 -1.522460 -0.082453 3 1 0 2.339385 0.171053 -0.083240 4 1 0 1.471940 -0.481660 1.352751 5 6 0 -1.224572 -1.097229 0.265480 6 1 0 -2.210640 -0.783435 -0.081978 7 1 0 -1.022238 -2.111452 -0.083762 8 1 0 -1.152740 -1.034322 1.352747 9 6 0 -0.337954 1.609014 0.265478 10 1 0 0.426182 2.306589 -0.082430 11 1 0 -1.317928 1.940437 -0.082898 12 1 0 -0.318593 1.515400 1.352668 13 16 0 0.000008 0.000031 -0.521256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069677 5.9065137 3.6663073 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 185.9350636966 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) = -517.683273456 A.U. after 11 cycles Convg = 0.3356D-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 -- -89.16707 -10.41828 -10.41827 -10.41827 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92090 -0.81207 -0.66853 -0.66214 -0.66213 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60268 -0.58063 -0.58059 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17629 -0.17625 -0.13432 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05806 -0.05754 -0.02777 -0.02774 -0.00496 Alpha virt. eigenvalues -- -0.00490 0.01358 0.16087 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25275 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48794 0.48797 0.56392 Alpha virt. eigenvalues -- 0.58599 0.59304 0.59310 0.65038 0.65040 Alpha virt. eigenvalues -- 0.65519 0.66936 0.71068 0.71070 0.71730 Alpha virt. eigenvalues -- 0.71733 0.71839 0.80384 0.80389 1.09266 Alpha virt. eigenvalues -- 1.10797 1.10803 1.21620 1.24092 1.24093 Alpha virt. eigenvalues -- 1.31728 1.31729 1.39906 1.74933 1.81885 Alpha virt. eigenvalues -- 1.81888 1.82557 1.82573 1.84394 1.84395 Alpha virt. eigenvalues -- 1.87299 1.87309 1.89732 1.91309 1.91311 Alpha virt. eigenvalues -- 2.15000 2.15002 2.15224 2.15335 2.16386 Alpha virt. eigenvalues -- 2.16388 2.38459 2.42215 2.42225 2.59520 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63295 2.63883 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99008 2.99011 3.18689 3.20241 Alpha virt. eigenvalues -- 3.20242 3.21843 3.22610 3.22616 3.70235 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23993 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16707 -10.41828 -10.41827 -10.41827 -8.22560 1 1 C 1S 0.00001 -0.56385 0.70869 0.40716 -0.00020 2 2S 0.00009 -0.02834 0.03567 0.02059 -0.00035 3 2PX -0.00010 0.00042 -0.00040 -0.00015 0.00062 4 2PY 0.00003 -0.00006 0.00022 0.00001 -0.00020 5 2PZ -0.00004 0.00015 -0.00019 -0.00010 0.00021 6 3S -0.00004 0.00860 -0.01158 -0.00781 0.00524 7 3PX 0.00029 -0.00077 0.00101 0.00142 -0.00421 8 3PY -0.00009 -0.00030 -0.00094 -0.00017 0.00138 9 3PZ 0.00000 -0.00003 0.00029 0.00054 -0.00013 10 4XX -0.00004 0.00515 -0.00657 -0.00391 -0.00056 11 4YY 0.00004 0.00504 -0.00636 -0.00370 -0.00044 12 4ZZ 0.00003 0.00507 -0.00639 -0.00370 -0.00049 13 4XY 0.00003 -0.00006 0.00008 0.00009 0.00005 14 4XZ -0.00004 0.00007 -0.00010 -0.00008 -0.00028 15 4YZ 0.00001 -0.00002 0.00004 0.00002 0.00009 16 2 H 1S -0.00005 0.00005 -0.00012 -0.00002 0.00000 17 2S -0.00023 -0.00167 0.00108 0.00109 0.00174 18 3PX 0.00002 0.00006 0.00004 -0.00002 -0.00009 19 3PY -0.00004 0.00009 -0.00015 -0.00004 0.00020 20 3PZ 0.00000 0.00002 -0.00006 -0.00003 -0.00005 21 3 H 1S -0.00005 0.00011 -0.00005 -0.00005 0.00000 22 2S -0.00023 -0.00082 0.00202 0.00064 0.00174 23 3PX 0.00004 -0.00010 0.00001 0.00006 -0.00019 24 3PY 0.00002 -0.00009 0.00012 0.00004 -0.00011 25 3PZ 0.00000 0.00004 -0.00003 -0.00004 -0.00005 26 4 H 1S -0.00003 0.00004 -0.00004 -0.00001 -0.00028 27 2S -0.00017 -0.00160 0.00169 0.00049 0.00123 28 3PX 0.00003 0.00007 -0.00002 0.00003 -0.00019 29 3PY -0.00001 0.00002 0.00006 -0.00003 0.00006 30 3PZ 0.00004 -0.00007 0.00011 0.00009 -0.00021 31 5 C 1S 0.00001 0.81383 0.44110 0.35925 -0.00019 32 2S 0.00009 0.04093 0.02222 0.01818 -0.00035 33 2PX 0.00008 0.00045 0.00012 0.00010 -0.00049 34 2PY 0.00007 0.00035 0.00025 0.00004 -0.00044 35 2PZ -0.00004 -0.00022 -0.00012 -0.00009 0.00021 36 3S -0.00004 -0.01280 -0.00742 -0.00706 0.00524 37 3PX -0.00023 -0.00105 -0.00018 -0.00117 0.00330 38 3PY -0.00020 -0.00055 -0.00116 -0.00071 0.00296 39 3PZ 0.00000 0.00017 0.00025 0.00053 -0.00013 40 4XX -0.00001 -0.00740 -0.00406 -0.00338 -0.00050 41 4YY 0.00000 -0.00738 -0.00402 -0.00336 -0.00049 42 4ZZ 0.00003 -0.00733 -0.00398 -0.00327 -0.00049 43 4XY -0.00005 -0.00014 -0.00010 -0.00014 -0.00008 44 4XZ 0.00003 0.00009 0.00005 0.00006 0.00022 45 4YZ 0.00003 0.00008 0.00005 0.00005 0.00020 46 6 H 1S -0.00005 -0.00012 -0.00001 -0.00004 0.00000 47 2S -0.00023 0.00155 0.00156 0.00056 0.00174 48 3PX -0.00004 -0.00015 -0.00001 -0.00006 0.00022 49 3PY 0.00000 0.00007 0.00008 0.00001 -0.00002 50 3PZ 0.00000 -0.00006 -0.00002 -0.00004 -0.00005 51 7 H 1S -0.00005 -0.00009 -0.00009 -0.00001 0.00000 52 2S -0.00023 0.00202 0.00036 0.00097 0.00174 53 3PX 0.00000 0.00009 -0.00001 0.00003 0.00000 54 3PY -0.00004 -0.00012 -0.00012 -0.00002 0.00022 55 3PZ 0.00000 -0.00004 -0.00005 -0.00003 -0.00005 56 8 H 1S -0.00003 -0.00005 -0.00002 -0.00001 -0.00028 57 2S -0.00017 0.00215 0.00097 0.00036 0.00123 58 3PX -0.00002 0.00007 -0.00003 -0.00002 0.00015 59 3PY -0.00002 0.00003 0.00006 -0.00005 0.00013 60 3PZ 0.00004 0.00012 0.00008 0.00009 -0.00021 61 9 C 1S 0.00001 -0.07553 -0.53771 0.83133 -0.00020 62 2S 0.00009 -0.00378 -0.02699 0.04191 -0.00035 63 2PX 0.00002 0.00010 -0.00011 0.00009 -0.00014 64 2PY -0.00010 0.00009 0.00043 -0.00044 0.00064 65 2PZ -0.00004 0.00002 0.00015 -0.00022 0.00021 66 3S -0.00004 0.00101 0.00779 -0.01440 0.00524 67 3PX -0.00006 -0.00080 0.00023 -0.00037 0.00091 68 3PY 0.00030 -0.00017 -0.00032 0.00192 -0.00434 69 3PZ 0.00000 0.00004 0.00010 0.00060 -0.00013 70 4XX 0.00004 0.00067 0.00478 -0.00747 -0.00043 71 4YY -0.00004 0.00067 0.00488 -0.00782 -0.00056 72 4ZZ 0.00003 0.00068 0.00483 -0.00752 -0.00049 73 4XY 0.00002 -0.00001 -0.00002 0.00009 0.00003 74 4XZ 0.00001 0.00000 -0.00001 0.00003 0.00006 75 4YZ -0.00004 0.00001 0.00006 -0.00014 -0.00029 76 10 H 1S -0.00005 0.00006 0.00007 -0.00009 0.00000 77 2S -0.00023 0.00049 -0.00132 0.00178 0.00174 78 3PX 0.00002 -0.00001 -0.00011 0.00012 -0.00013 79 3PY 0.00003 -0.00008 -0.00003 0.00006 -0.00018 80 3PZ 0.00000 0.00002 0.00002 -0.00006 -0.00005 81 11 H 1S -0.00005 -0.00004 0.00009 -0.00009 0.00000 82 2S -0.00023 -0.00083 -0.00107 0.00182 0.00174 83 3PX -0.00003 0.00000 0.00012 -0.00013 0.00019 84 3PY 0.00002 0.00007 -0.00001 0.00000 -0.00011 85 3PZ 0.00000 -0.00001 0.00003 -0.00006 -0.00005 86 12 H 1S -0.00003 0.00001 0.00004 -0.00004 -0.00028 87 2S -0.00017 -0.00027 -0.00170 0.00165 0.00123 88 3PX -0.00001 0.00006 -0.00003 0.00000 0.00004 89 3PY 0.00003 0.00003 0.00008 0.00000 -0.00019 90 3PZ 0.00004 -0.00001 -0.00006 0.00015 -0.00021 91 13 S 1S 0.99611 0.00000 -0.00001 -0.00002 -0.27968 92 2S 0.01483 -0.00003 -0.00009 -0.00024 1.02268 93 2PX 0.00000 0.00002 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00002 -0.00001 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00007 -0.00026 -0.00068 0.08141 97 3PX 0.00000 -0.00042 0.00017 -0.00002 0.00000 98 3PY 0.00000 -0.00017 -0.00039 0.00017 0.00000 99 3PZ -0.00015 0.00001 0.00003 0.00007 0.00207 100 4S 0.00401 0.00106 0.00372 0.00971 -0.03451 101 4PX 0.00000 -0.00157 0.00063 -0.00007 0.00000 102 4PY 0.00000 -0.00061 -0.00145 0.00062 0.00000 103 4PZ 0.00060 0.00040 0.00141 0.00367 -0.00957 104 5XX 0.00845 -0.00004 -0.00009 -0.00032 -0.01662 105 5YY 0.00845 -0.00003 -0.00015 -0.00030 -0.01662 106 5ZZ 0.00845 -0.00005 -0.00018 -0.00047 -0.01692 107 5XY 0.00000 0.00004 0.00001 -0.00001 0.00000 108 5XZ 0.00000 0.00002 -0.00001 0.00000 0.00000 109 5YZ 0.00000 0.00001 0.00002 -0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06904 -0.92091 1 1 C 1S -0.00007 0.00006 0.00000 -0.07438 0.08394 2 2S -0.00135 0.00121 0.00056 0.14043 -0.16276 3 2PX -0.00068 0.00052 0.00042 -0.05620 0.00801 4 2PY 0.00006 -0.00035 -0.00014 0.01842 0.01591 5 2PZ -0.00044 0.00039 0.00006 -0.02361 0.00751 6 3S 0.00330 -0.00295 -0.00101 0.11994 -0.16590 7 3PX -0.00075 0.00062 0.00069 -0.01452 0.01287 8 3PY 0.00015 -0.00031 -0.00022 0.00475 0.00384 9 3PZ -0.00023 0.00021 -0.00010 -0.00771 0.00484 10 4XX 0.00090 -0.00059 -0.00074 0.00402 0.00176 11 4YY -0.00011 -0.00011 0.00005 -0.00429 0.00451 12 4ZZ 0.00020 -0.00018 0.00007 -0.00358 0.00317 13 4XY -0.00017 0.00049 0.00033 -0.00352 -0.00095 14 4XZ 0.00073 -0.00052 -0.00002 0.00522 -0.00137 15 4YZ -0.00001 0.00042 0.00001 -0.00171 -0.00017 16 2 H 1S -0.00015 0.00019 0.00010 0.03588 -0.06344 17 2S -0.00232 0.00047 -0.00013 0.00090 -0.01773 18 3PX 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0.00792 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69064 3 2PX 0.62040 4 2PY 0.74559 5 2PZ 0.72599 6 3S 0.71237 7 3PX 0.26539 8 3PY 0.38389 9 3PZ 0.35858 10 4XX -0.00616 11 4YY -0.00814 12 4ZZ -0.00668 13 4XY 0.00534 14 4XZ 0.00498 15 4YZ 0.00377 16 2 H 1S 0.51495 17 2S 0.25542 18 3PX 0.00250 19 3PY 0.00735 20 3PZ 0.00261 21 3 H 1S 0.51496 22 2S 0.25542 23 3PX 0.00556 24 3PY 0.00429 25 3PZ 0.00261 26 4 H 1S 0.51816 27 2S 0.26814 28 3PX 0.00199 29 3PY 0.00210 30 3PZ 0.00821 31 5 C 1S 1.99203 32 2S 0.69064 33 2PX 0.67448 34 2PY 0.69150 35 2PZ 0.72600 36 3S 0.71239 37 3PX 0.31659 38 3PY 0.33274 39 3PZ 0.35859 40 4XX -0.00733 41 4YY -0.00760 42 4ZZ -0.00668 43 4XY 0.00598 44 4XZ 0.00445 45 4YZ 0.00430 46 6 H 1S 0.51496 47 2S 0.25543 48 3PX 0.00737 49 3PY 0.00248 50 3PZ 0.00261 51 7 H 1S 0.51495 52 2S 0.25539 53 3PX 0.00224 54 3PY 0.00761 55 3PZ 0.00261 56 8 H 1S 0.51816 57 2S 0.26814 58 3PX 0.00204 59 3PY 0.00205 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.75405 64 2PY 0.61199 65 2PZ 0.72602 66 3S 0.71236 67 3PX 0.39202 68 3PY 0.25737 69 3PZ 0.35857 70 4XX -0.00819 71 4YY -0.00593 72 4ZZ -0.00669 73 4XY 0.00516 74 4XZ 0.00369 75 4YZ 0.00506 76 10 H 1S 0.51494 77 2S 0.25541 78 3PX 0.00491 79 3PY 0.00495 80 3PZ 0.00261 81 11 H 1S 0.51494 82 2S 0.25540 83 3PX 0.00698 84 3PY 0.00287 85 3PZ 0.00261 86 12 H 1S 0.51818 87 2S 0.26811 88 3PX 0.00211 89 3PY 0.00199 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43319 97 3PX 0.90911 98 3PY 0.90908 99 3PZ 1.18082 100 4S 0.35918 101 4PX 0.11344 102 4PY 0.11342 103 4PZ 0.38375 104 5XX 0.01476 105 5YY 0.01476 106 5ZZ -0.01922 107 5XY 0.02887 108 5XZ 0.02341 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162834 0.381883 0.381896 0.376170 -0.030098 0.002099 2 H 0.381883 0.462086 -0.014800 -0.018446 -0.000571 0.000001 3 H 0.381896 -0.014800 0.462094 -0.018447 0.002099 -0.000053 4 H 0.376170 -0.018446 -0.018447 0.492256 -0.004100 0.000005 5 C -0.030098 -0.000571 0.002099 -0.004100 5.162900 0.381885 6 H 0.002099 0.000001 -0.000053 0.000005 0.381885 0.462114 7 H -0.000569 0.001490 0.000000 -0.000282 0.381893 -0.014797 8 H -0.004104 -0.000283 0.000005 0.004027 0.376160 -0.018447 9 C -0.030099 0.002098 -0.000572 -0.004102 -0.030111 -0.000575 10 H -0.000573 0.000001 0.001493 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000574 0.001496 12 H -0.004102 0.000005 -0.000282 0.004028 -0.004102 -0.000283 13 S 0.250572 -0.030579 -0.030593 -0.032221 0.250589 -0.030592 7 8 9 10 11 12 1 C -0.000569 -0.004104 -0.030099 -0.000573 0.002098 -0.004102 2 H 0.001490 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000000 0.000005 -0.000572 0.001493 0.000001 -0.000282 4 H -0.000282 0.004027 -0.004102 -0.000283 0.000005 0.004028 5 C 0.381893 0.376160 -0.030111 0.002098 -0.000574 -0.004102 6 H -0.014797 -0.018447 -0.000575 0.000001 0.001496 -0.000283 7 H 0.462033 -0.018445 0.002098 -0.000052 0.000001 0.000005 8 H -0.018445 0.492250 -0.004095 0.000005 -0.000282 0.004024 9 C 0.002098 -0.004095 5.162937 0.381883 0.381897 0.376158 10 H -0.000052 0.000005 0.381883 0.462060 -0.014792 -0.018450 11 H 0.000001 -0.000282 0.381897 -0.014792 0.462038 -0.018449 12 H 0.000005 0.004024 0.376158 -0.018450 -0.018449 0.492272 13 S -0.030576 -0.032219 0.250629 -0.030578 -0.030576 -0.032231 13 1 C 0.250572 2 H -0.030579 3 H -0.030593 4 H -0.032221 5 C 0.250589 6 H -0.030592 7 H -0.030576 8 H -0.032219 9 C 0.250629 10 H -0.030578 11 H -0.030576 12 H -0.032231 13 S 14.971412 Mulliken atomic charges: 1 1 C -0.488006 2 H 0.217168 3 H 0.217160 4 H 0.201391 5 C -0.488068 6 H 0.217146 7 H 0.217202 8 H 0.201403 9 C -0.488147 10 H 0.217188 11 H 0.217190 12 H 0.201407 13 S 0.556965 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147714 5 C 0.147683 9 C 0.147639 13 S 0.556965 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 413.9744 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8897 YY= -22.8895 ZZ= -30.6373 XY= -0.0003 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5827 ZZ= -5.1652 XY= -0.0003 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7512 YYY= 2.4476 ZZZ= 5.4625 XYY= -1.7529 XXY= -2.4450 XXZ= -0.7845 XZZ= 0.0016 YZZ= -0.0019 YYZ= -0.7864 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2242 YYYY= -194.1936 ZZZZ= -76.3963 XXXY= -0.0093 XXXZ= 1.4942 YYYX= 0.0040 YYYZ= 2.1066 ZZZX= 0.0018 ZZZY= -0.0022 XXYY= -64.7331 XXZZ= -50.5262 YYZZ= -50.5197 XXYZ= -2.1008 YYXZ= -1.4981 ZZXY= 0.0014 N-N= 1.859350636966D+02 E-N=-1.583494196079D+03 KE= 5.151290914253D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167073 120.978256 2 O -10.418278 15.883049 3 O -10.418275 15.883015 4 O -10.418267 15.882797 5 O -8.225600 18.498358 6 O -6.188203 17.505059 7 O -6.188202 17.505059 8 O -6.182091 17.520706 9 O -1.069041 1.909417 10 O -0.920913 1.421183 11 O -0.920902 1.421122 12 O -0.812075 1.817019 13 O -0.668532 1.045077 14 O -0.662136 1.229491 15 O -0.662126 1.229694 16 O -0.622204 1.050837 17 O -0.622199 1.050861 18 O -0.602684 1.076942 19 O -0.580631 1.397887 20 O -0.580594 1.398095 21 O -0.515119 1.860622 22 V -0.176291 1.786210 23 V -0.176252 1.786140 24 V -0.134318 2.058595 25 V -0.099324 1.259034 26 V -0.058096 0.834150 27 V -0.058061 0.834247 28 V -0.057539 0.915856 29 V -0.027774 1.093926 30 V -0.027740 1.094069 31 V -0.004958 1.016475 32 V -0.004905 1.016794 33 V 0.013578 1.038269 34 V 0.160867 2.140445 35 V 0.176149 2.096455 36 V 0.176164 2.096326 37 V 0.233665 1.721789 38 V 0.233681 1.721834 39 V 0.252748 1.741944 40 V 0.372666 2.079656 41 V 0.396428 1.912870 42 V 0.396436 1.912859 43 V 0.455450 1.831709 44 V 0.487938 1.887137 45 V 0.487972 1.887072 46 V 0.563922 2.278631 47 V 0.585990 1.814133 48 V 0.593044 2.123126 49 V 0.593099 2.123188 50 V 0.650383 2.430067 51 V 0.650401 2.429850 52 V 0.655186 2.418144 53 V 0.669362 2.430694 54 V 0.710675 2.499107 55 V 0.710702 2.499048 56 V 0.717299 2.479198 57 V 0.717330 2.479720 58 V 0.718388 2.508267 59 V 0.803840 2.776003 60 V 0.803885 2.776100 61 V 1.092656 2.266799 62 V 1.107972 2.319112 63 V 1.108033 2.319163 64 V 1.216197 2.475680 65 V 1.240924 2.512706 66 V 1.240934 2.512732 67 V 1.317282 2.585693 68 V 1.317286 2.585699 69 V 1.399059 2.682249 70 V 1.749329 3.571010 71 V 1.818853 2.881898 72 V 1.818876 2.881870 73 V 1.825566 3.154156 74 V 1.825730 2.832488 75 V 1.843939 3.127105 76 V 1.843954 3.127061 77 V 1.872992 3.216734 78 V 1.873090 3.216764 79 V 1.897318 3.267695 80 V 1.913094 3.547767 81 V 1.913113 3.548003 82 V 2.150004 3.284860 83 V 2.150016 3.284847 84 V 2.152244 3.250789 85 V 2.153352 3.310010 86 V 2.163864 3.353519 87 V 2.163876 3.353504 88 V 2.384589 3.474108 89 V 2.422148 3.506640 90 V 2.422248 3.506779 91 V 2.595196 3.785753 92 V 2.595258 3.785812 93 V 2.621331 3.804476 94 V 2.632949 3.774059 95 V 2.638834 3.793455 96 V 2.638841 3.793468 97 V 2.937273 5.040726 98 V 2.990079 4.939079 99 V 2.990108 4.939128 100 V 3.186894 5.071814 101 V 3.202406 5.067419 102 V 3.202421 5.067454 103 V 3.218432 5.054084 104 V 3.226101 5.083194 105 V 3.226162 5.083291 106 V 3.702351 12.397163 107 V 4.206376 10.207194 108 V 4.239924 9.992009 109 V 4.239934 9.992025 Total kinetic energy from orbitals= 5.151290914253D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: S(CH3)3 MO 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 C 1 S Cor( 1S) 1.99943 -10.30670 2 C 1 S Val( 2S) 1.21221 -0.55115 3 C 1 S Ryd( 3S) 0.00152 0.95242 4 C 1 S Ryd( 4S) 0.00002 4.06513 5 C 1 px Val( 2p) 1.07917 -0.35004 6 C 1 px Ryd( 3p) 0.00195 0.43960 7 C 1 py Val( 2p) 1.29330 -0.32836 8 C 1 py Ryd( 3p) 0.00090 0.46522 9 C 1 pz Val( 2p) 1.25248 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42903 11 C 1 dxy Ryd( 3d) 0.00064 2.01865 12 C 1 dxz Ryd( 3d) 0.00095 1.83235 13 C 1 dyz Ryd( 3d) 0.00060 1.92054 14 C 1 dx2y2 Ryd( 3d) 0.00083 1.96971 15 C 1 dz2 Ryd( 3d) 0.00077 2.25666 16 H 2 S Val( 1S) 0.70160 -0.09034 17 H 2 S Ryd( 2S) 0.00058 0.44962 18 H 2 px Ryd( 2p) 0.00010 2.11592 19 H 2 py Ryd( 2p) 0.00032 2.71528 20 H 2 pz Ryd( 2p) 0.00008 2.16746 21 H 3 S Val( 1S) 0.70162 -0.09033 22 H 3 S Ryd( 2S) 0.00058 0.44964 23 H 3 px Ryd( 2p) 0.00027 2.44518 24 H 3 py Ryd( 2p) 0.00015 2.38579 25 H 3 pz Ryd( 2p) 0.00008 2.16780 26 H 4 S Val( 1S) 0.71951 -0.10101 27 H 4 S Ryd( 2S) 0.00141 0.45786 28 H 4 px Ryd( 2p) 0.00007 2.07625 29 H 4 py Ryd( 2p) 0.00004 2.11014 30 H 4 pz Ryd( 2p) 0.00038 2.80422 31 C 5 S Cor( 1S) 1.99943 -10.30670 32 C 5 S Val( 2S) 1.21221 -0.55115 33 C 5 S Ryd( 3S) 0.00152 0.95241 34 C 5 S Ryd( 4S) 0.00002 4.06512 35 C 5 px Val( 2p) 1.17167 -0.34068 36 C 5 px Ryd( 3p) 0.00150 0.45064 37 C 5 py Val( 2p) 1.20081 -0.33774 38 C 5 py Ryd( 3p) 0.00136 0.45417 39 C 5 pz Val( 2p) 1.25249 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42903 41 C 5 dxy Ryd( 3d) 0.00105 1.91406 42 C 5 dxz Ryd( 3d) 0.00080 1.86999 43 C 5 dyz Ryd( 3d) 0.00075 1.88292 44 C 5 dx2y2 Ryd( 3d) 0.00043 2.07428 45 C 5 dz2 Ryd( 3d) 0.00077 2.25666 46 H 6 S Val( 1S) 0.70162 -0.09035 47 H 6 S Ryd( 2S) 0.00058 0.44965 48 H 6 px Ryd( 2p) 0.00035 2.67374 49 H 6 py Ryd( 2p) 0.00007 2.15767 50 H 6 pz Ryd( 2p) 0.00008 2.16726 51 H 7 S Val( 1S) 0.70159 -0.09031 52 H 7 S Ryd( 2S) 0.00058 0.44962 53 H 7 px Ryd( 2p) 0.00006 2.12056 54 H 7 py Ryd( 2p) 0.00035 2.71018 55 H 7 pz Ryd( 2p) 0.00008 2.16801 56 H 8 S Val( 1S) 0.71950 -0.10101 57 H 8 S Ryd( 2S) 0.00141 0.45784 58 H 8 px Ryd( 2p) 0.00006 2.09087 59 H 8 py Ryd( 2p) 0.00005 2.09550 60 H 8 pz Ryd( 2p) 0.00038 2.80421 61 C 9 S Cor( 1S) 1.99943 -10.30669 62 C 9 S Val( 2S) 1.21217 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95243 64 C 9 S Ryd( 4S) 0.00002 4.06514 65 C 9 px Val( 2p) 1.30785 -0.32692 66 C 9 px Ryd( 3p) 0.00083 0.46695 67 C 9 py Val( 2p) 1.06478 -0.35153 68 C 9 py Ryd( 3p) 0.00202 0.43788 69 C 9 pz Val( 2p) 1.25248 -0.32723 70 C 9 pz Ryd( 3p) 0.00068 0.42900 71 C 9 dxy Ryd( 3d) 0.00052 2.05008 72 C 9 dxz Ryd( 3d) 0.00058 1.92646 73 C 9 dyz Ryd( 3d) 0.00097 1.82627 74 C 9 dx2y2 Ryd( 3d) 0.00095 1.93848 75 C 9 dz2 Ryd( 3d) 0.00077 2.25676 76 H 10 S Val( 1S) 0.70158 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44963 78 H 10 px Ryd( 2p) 0.00018 2.45703 79 H 10 py Ryd( 2p) 0.00023 2.37423 80 H 10 pz Ryd( 2p) 0.00008 2.16743 81 H 11 S Val( 1S) 0.70158 -0.09034 82 H 11 S Ryd( 2S) 0.00058 0.44964 83 H 11 px Ryd( 2p) 0.00030 2.68061 84 H 11 py Ryd( 2p) 0.00012 2.15049 85 H 11 pz Ryd( 2p) 0.00008 2.16763 86 H 12 S Val( 1S) 0.71951 -0.10097 87 H 12 S Ryd( 2S) 0.00141 0.45783 88 H 12 px Ryd( 2p) 0.00004 2.11246 89 H 12 py Ryd( 2p) 0.00007 2.07404 90 H 12 pz Ryd( 2p) 0.00038 2.80435 91 S 13 S Cor( 1S) 2.00000 -88.28732 92 S 13 S Cor( 2S) 1.99923 -8.86846 93 S 13 S Val( 3S) 1.54964 -0.91684 94 S 13 S Ryd( 4S) 0.00229 0.67075 95 S 13 S Ryd( 5S) 0.00001 3.65482 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96898 -0.39980 98 S 13 px Ryd( 4p) 0.00200 0.19079 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96894 -0.39979 101 S 13 py Ryd( 4p) 0.00201 0.19077 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55200 -0.45672 104 S 13 pz Ryd( 4p) 0.00717 0.19706 105 S 13 dxy Ryd( 3d) 0.00721 0.76518 106 S 13 dxz Ryd( 3d) 0.00688 0.74518 107 S 13 dyz Ryd( 3d) 0.00688 0.74524 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76517 109 S 13 dz2 Ryd( 3d) 0.00309 0.69970 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84545 1.99943 4.83716 0.00886 6.84545 H 2 0.29733 0.00000 0.70160 0.00107 0.70267 H 3 0.29731 0.00000 0.70162 0.00107 0.70269 H 4 0.27860 0.00000 0.71951 0.00189 0.72140 C 5 -0.84548 1.99943 4.83718 0.00886 6.84548 H 6 0.29730 0.00000 0.70162 0.00107 0.70270 H 7 0.29734 0.00000 0.70159 0.00107 0.70266 H 8 0.27860 0.00000 0.71950 0.00189 0.72140 C 9 -0.84558 1.99943 4.83729 0.00886 6.84558 H 10 0.29734 0.00000 0.70158 0.00107 0.70266 H 11 0.29735 0.00000 0.70158 0.00107 0.70265 H 12 0.27859 0.00000 0.71951 0.00189 0.72141 S 13 0.91674 9.99896 5.03956 0.04474 15.08326 ======================================================================= * Total * 1.00000 15.99724 25.91931 0.08346 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91931 ( 99.6896% of 26) Natural Minimal Basis 41.91654 ( 99.8013% of 42) Natural Rydberg Basis 0.08346 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.62) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.62) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) 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 41.83526 0.16474 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83804 ( 99.377% of 26) ================== ============================ Total Lewis 41.83526 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12485 ( 0.297% of 42) Rydberg non-Lewis 0.03989 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16474 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98722) BD ( 1) C 1 - H 2 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.1599 0.0145 -0.7964 0.0007 -0.2728 0.0079 -0.0012 0.0003 0.0150 -0.0151 -0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0081 0.0207 0.0058 2. (1.98722) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6002 0.0113 0.5470 -0.0092 -0.2734 0.0079 0.0147 -0.0086 -0.0123 -0.0034 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0188 -0.0119 0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0891 0.0192 0.0296 -0.0063 0.8473 0.0075 -0.0014 -0.0084 0.0028 0.0019 0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0018 0.0006 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.7775 -0.0061 -0.2546 0.0020 0.3636 0.0098 0.0157 -0.0228 0.0075 -0.0214 0.0096 ( 51.33%) 0.7165* S 13 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 -0.7715 0.0339 0.0000 0.2528 -0.0111 0.0000 -0.4039 -0.0260 0.0293 -0.0589 0.0193 -0.0399 0.0051 5. (1.98722) BD ( 1) C 5 - H 6 ( 64.82%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7696 -0.0066 0.2602 -0.0130 -0.2724 0.0079 -0.0125 0.0128 -0.0078 0.0085 -0.0059 ( 35.18%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0220 -0.0033 0.0058 6. (1.98722) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.1732 -0.0136 -0.7933 -0.0052 -0.2738 0.0079 -0.0103 -0.0063 0.0137 -0.0110 -0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0009 0.0222 0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0705 -0.0151 0.0620 -0.0135 0.8473 0.0075 0.0023 0.0066 0.0059 0.0003 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0014 0.0013 -0.0226 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4436 0.0140 -0.0033 0.6094 -0.0048 0.5459 -0.0043 -0.3635 -0.0098 0.0264 -0.0179 -0.0160 0.0029 -0.0096 ( 51.33%) 0.7165* S 13 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 -0.6046 0.0266 0.0000 -0.5418 0.0238 0.0000 0.4039 0.0260 0.0492 -0.0462 -0.0414 0.0054 -0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8052* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6097 -0.0079 0.5368 0.0122 -0.2728 0.0079 0.0136 -0.0132 -0.0072 0.0065 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0139 -0.0174 0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 64.83%) 0.8052* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7739 -0.0023 -0.2463 -0.0144 0.2732 -0.0079 0.0044 -0.0150 0.0013 -0.0144 0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0197 0.0104 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0191 -0.0042 -0.0920 0.0198 0.8473 0.0075 -0.0009 0.0018 -0.0087 -0.0021 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0004 -0.0018 -0.0226 12. (1.98632) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.1682 0.0013 0.8006 -0.0062 0.3636 0.0098 0.0107 0.0049 -0.0235 0.0243 0.0096 ( 51.33%) 0.7164* S 13 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 0.1669 -0.0074 0.0000 -0.7945 0.0350 0.0000 -0.4039 -0.0260 0.0199 0.0127 -0.0607 0.0453 0.0051 13. (1.99942) CR ( 1) C 1 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 14. (1.99942) CR ( 1) C 5 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 15. (1.99942) CR ( 1) C 9 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 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 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 18. (1.99989) CR ( 3) S 13 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 19. (1.99989) CR ( 4) S 13 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 20. (1.99993) CR ( 5) S 13 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 21. (1.97344) LP ( 1) S 13 s( 49.15%)p 1.03( 50.84%)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. (0.00237) RY*( 1) C 1 s( 47.72%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 0.0162 0.6079 -0.0053 -0.1992 -0.0019 -0.1350 -0.0255 0.2406 -0.0788 0.0348 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0001 0.0000 0.0035 0.2796 0.0105 0.8536 0.0000 0.0001 -0.3487 -0.0240 -0.0737 -0.2559 0.0001 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 0.0158 -0.2577 -0.0052 0.0845 0.0116 -0.8558 -0.0882 -0.1732 0.0567 0.1200 -0.2868 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.05( 25.29%)d81.84( 73.80%) 0.0000 -0.0133 -0.0278 0.0898 -0.0186 0.4482 0.0061 -0.1466 -0.0026 0.1738 -0.0020 -0.6575 0.2153 0.0031 -0.5093 26. (0.00005) RY*( 5) C 1 s( 16.49%)p 1.75( 28.84%)d 3.32( 54.67%) 27. (0.00001) RY*( 6) C 1 s( 2.32%)p 6.97( 16.17%)d35.12( 81.51%) 28. (0.00000) RY*( 7) C 1 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.16%) 29. (0.00000) RY*( 8) C 1 s( 0.52%)p 1.80( 0.93%)d99.99( 98.55%) 30. (0.00001) RY*( 9) C 1 s( 19.37%)p 0.83( 15.99%)d 3.34( 64.64%) 31. (0.00001) RY*(10) C 1 s( 9.18%)p 0.87( 8.01%)d 9.02( 82.81%) 32. (0.00060) RY*( 1) H 2 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.1451 0.0017 -0.1417 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.19( 96.79%) 34. (0.00004) RY*( 3) H 2 s( 0.83%)p99.99( 99.17%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00061) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1181 0.0845 -0.1418 37. (0.00005) RY*( 2) H 3 s( 1.05%)p94.57( 98.95%) 38. (0.00004) RY*( 3) H 3 s( 2.99%)p32.42( 97.01%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 -0.1343 0.0441 0.0013 41. (0.00005) RY*( 2) H 4 s( 1.95%)p50.40( 98.05%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 -0.0127 -0.4763 -0.0114 -0.4272 -0.0019 -0.1352 0.0429 -0.1885 -0.1690 0.0049 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0003 0.0000 -0.0074 -0.5995 0.0083 0.6689 0.0000 0.0003 0.0475 0.0516 -0.0578 -0.4299 0.0002 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.63%)d 2.46( 13.78%) 0.0000 0.0143 0.2069 0.1137 -0.0124 0.2018 -0.0111 0.1812 0.0116 -0.8558 0.1481 0.1358 0.1217 0.0161 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.08( 25.29%)d81.92( 73.80%) 0.0000 -0.0133 -0.0278 0.0898 0.0145 -0.3513 0.0130 -0.3145 -0.0026 0.1739 0.0036 0.5150 0.4619 0.0004 -0.5094 48. (0.00005) RY*( 5) C 5 s( 16.49%)p 1.75( 28.84%)d 3.31( 54.66%) 49. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 50. (0.00000) RY*( 7) C 5 s( 97.75%)p 0.01( 1.12%)d 0.01( 1.13%) 51. (0.00000) RY*( 8) C 5 s( 2.68%)p 1.18( 3.17%)d35.19( 94.16%) 52. (0.00001) RY*( 9) C 5 s( 21.41%)p 0.74( 15.75%)d 2.94( 62.85%) 53. (0.00000) RY*(10) C 5 s( 7.53%)p 0.54( 4.04%)d11.75( 88.43%) 54. (0.00061) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0741 0.1249 -0.1417 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.11( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1321 0.0600 -0.1418 59. (0.00005) RY*( 2) H 7 s( 3.20%)p30.20( 96.80%) 60. (0.00004) RY*( 3) H 7 s( 0.83%)p99.99( 99.17%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.1054 0.0943 0.0013 63. (0.00004) RY*( 2) H 8 s( 1.11%)p89.06( 98.89%) 64. (0.00004) RY*( 3) H 8 s( 0.84%)p99.99( 99.16%) 65. (0.00000) RY*( 4) H 8 s( 0.11%)p99.99( 99.89%) 66. (0.00237) RY*( 1) C 9 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0328 -0.0035 -0.1313 0.0167 0.6261 -0.0019 -0.1352 -0.0174 -0.0521 0.2478 -0.0394 0.1706 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0002 0.0000 -0.0109 -0.8791 -0.0023 -0.1846 0.0000 0.0000 0.3960 0.0758 0.0161 -0.1740 0.0001 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.42( 80.63%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 -0.0034 0.0557 0.0163 -0.2655 0.0117 -0.8558 -0.0600 0.0375 -0.1783 -0.1365 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.11( 25.28%)d82.08( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 0.0040 -0.0971 -0.0191 0.4612 -0.0026 0.1741 -0.0017 0.1422 -0.6769 -0.0036 -0.5097 70. (0.00005) RY*( 5) C 9 s( 16.49%)p 1.75( 28.85%)d 3.31( 54.65%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 72. (0.00000) RY*( 7) C 9 s( 0.00%)p 1.00( 1.44%)d68.26( 98.55%) 73. (0.00000) RY*( 8) C 9 s( 97.80%)p 0.01( 1.06%)d 0.01( 1.15%) 74. (0.00000) RY*( 9) C 9 s( 5.45%)p 0.52( 2.83%)d16.82( 91.72%) 75. (0.00001) RY*(10) C 9 s( 26.11%)p 0.72( 18.74%)d 2.11( 55.15%) 76. (0.00060) RY*( 1) H 10 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0710 -0.1265 -0.1417 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.15( 96.79%) 78. (0.00004) RY*( 3) H 10 s( 0.82%)p99.99( 99.18%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0141 -0.1444 -0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.15( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0290 -0.1383 0.0013 85. (0.00005) RY*( 2) H 12 s( 1.94%)p50.42( 98.06%) 86. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.80%)p 1.43( 34.10%)d 1.77( 42.10%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 -0.5826 0.0001 0.0000 0.0001 -0.0002 0.6488 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0604 0.0000 0.0265 0.0413 0.0000 0.0000 0.0001 0.9744 0.1703 0.1169 -0.0197 -0.0001 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0265 0.0414 0.0000 -0.0386 -0.0606 0.0000 0.0000 0.0002 -0.0197 0.1169 -0.1703 -0.9744 -0.0001 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0006 0.0000 -0.0847 0.0491 0.0000 0.0000 0.0002 -0.1165 -0.0201 0.9734 -0.1699 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0847 -0.0494 0.0000 0.0018 -0.0006 0.0000 0.0000 0.0001 0.1698 -0.9734 -0.0201 -0.1165 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.45%)p 0.38( 26.87%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8381 0.0453 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0186 0.5180 -0.0001 0.0002 -0.0001 0.0003 -0.1637 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0003 0.0000 0.0445 0.9951 0.0000 0.0000 0.0002 -0.0374 0.0004 -0.0599 -0.0523 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0445 -0.9951 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0521 0.0602 0.0004 -0.0374 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.72( 39.00%)d 9.51( 55.20%) 98. (0.00460) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.1599 -0.0145 0.7964 -0.0007 0.2728 -0.0079 0.0012 -0.0003 -0.0150 0.0151 0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0081 -0.0207 -0.0058 99. (0.00460) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6002 -0.0113 -0.5470 0.0092 0.2734 -0.0079 -0.0147 0.0086 0.0123 0.0034 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0188 0.0119 -0.0058 100. (0.01010) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0891 -0.0192 -0.0296 0.0063 -0.8473 -0.0075 0.0014 0.0084 -0.0028 -0.0019 -0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0018 -0.0006 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.7775 -0.0061 -0.2546 0.0020 0.3636 0.0098 0.0157 -0.0228 0.0075 -0.0214 0.0096 ( 48.67%) -0.6976* S 13 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 -0.7715 0.0339 0.0000 0.2528 -0.0111 0.0000 -0.4039 -0.0260 0.0293 -0.0589 0.0193 -0.0399 0.0051 102. (0.00460) BD*( 1) C 5 - H 6 ( 35.18%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7696 0.0066 -0.2602 0.0130 0.2724 -0.0079 0.0125 -0.0128 0.0078 -0.0085 0.0059 ( 64.82%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0220 0.0033 -0.0058 103. (0.00460) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.1732 0.0136 0.7933 0.0052 0.2738 -0.0079 0.0103 0.0063 -0.0137 0.0110 0.0058 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0009 -0.0222 -0.0058 104. (0.01010) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0705 0.0151 -0.0620 0.0135 -0.8473 -0.0075 -0.0023 -0.0066 -0.0059 -0.0003 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0014 -0.0013 0.0226 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7165* C 5 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4436 0.0140 -0.0033 0.6094 -0.0048 0.5459 -0.0043 -0.3635 -0.0098 0.0264 -0.0179 -0.0160 0.0029 -0.0096 ( 48.67%) -0.6976* S 13 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 -0.6046 0.0266 0.0000 -0.5418 0.0238 0.0000 0.4039 0.0260 0.0492 -0.0462 -0.0414 0.0054 -0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6097 0.0079 -0.5368 -0.0122 0.2728 -0.0079 -0.0136 0.0132 0.0072 -0.0065 0.0059 ( 64.83%) -0.8052* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0139 0.0174 -0.0058 107. (0.00461) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7739 0.0023 0.2463 0.0144 -0.2732 0.0079 -0.0044 0.0150 -0.0013 0.0144 -0.0059 ( 64.83%) -0.8052* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0197 -0.0104 0.0058 108. (0.01010) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0191 0.0042 0.0920 -0.0198 -0.8473 -0.0075 0.0009 -0.0018 0.0087 0.0021 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0004 0.0018 0.0226 109. (0.02230) BD*( 1) C 9 - S 13 ( 51.33%) 0.7164* C 9 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.1682 0.0013 0.8006 -0.0062 0.3636 0.0098 0.0107 0.0049 -0.0235 0.0243 0.0096 ( 48.67%) -0.6976* S 13 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 0.1669 -0.0074 0.0000 -0.7945 0.0350 0.0000 -0.4039 -0.0260 0.0199 0.0127 -0.0607 0.0453 0.0051 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 ======================================================================================== 4. BD ( 1) C 1 - S 13 115.6 161.9 -- -- -- 61.0 341.9 3.4 8. BD ( 1) C 5 - S 13 115.6 41.9 -- -- -- 61.0 221.9 3.4 12. BD ( 1) C 9 - S 13 115.6 281.9 -- -- -- 61.0 101.9 3.4 21. LP ( 1) S 13 -- -- 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) C 1 - H 2 / 89. RY*( 2) S 13 0.60 1.43 0.026 1. BD ( 1) C 1 - H 2 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 / 90. RY*( 3) S 13 0.64 1.43 0.027 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 / 90. RY*( 3) S 13 0.53 1.43 0.025 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 / 89. RY*( 2) S 13 0.66 1.43 0.027 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.31 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.31 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 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) C 1 - H 2 1.98722 -0.72256 109(v),89(v) 2. BD ( 1) C 1 - H 3 1.98722 -0.72256 105(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72707 4. BD ( 1) C 1 - S 13 1.98631 -0.82996 107(v),102(v),109(g),105(g) 5. BD ( 1) C 5 - H 6 1.98722 -0.72256 101(v),90(v) 6. BD ( 1) C 5 - H 7 1.98722 -0.72256 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72707 8. BD ( 1) C 5 - S 13 1.98631 -0.82996 106(v),99(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72256 105(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72256 101(v),89(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72708 12. BD ( 1) C 9 - S 13 1.98632 -0.83007 103(v),98(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30646 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30646 105(g),58(v),54(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28732 17. CR ( 2) S 13 1.99923 -8.86847 18. CR ( 3) S 13 1.99989 -6.18071 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17625 21. LP ( 1) S 13 1.97344 -0.75311 108(v),104(v),100(v) 22. RY*( 1) C 1 0.00237 0.91171 23. RY*( 2) C 1 0.00088 0.76706 24. RY*( 3) C 1 0.00042 0.69076 25. RY*( 4) C 1 0.00013 1.53305 26. RY*( 5) C 1 0.00005 1.37130 27. RY*( 6) C 1 0.00001 1.75999 28. RY*( 7) C 1 0.00000 3.99281 29. RY*( 8) C 1 0.00000 1.93875 30. RY*( 9) C 1 0.00001 1.54645 31. RY*( 10) C 1 0.00001 1.82203 32. RY*( 1) H 2 0.00060 0.51078 33. RY*( 2) H 2 0.00005 2.07668 34. RY*( 3) H 2 0.00004 2.09425 35. RY*( 4) H 2 0.00001 2.76136 36. RY*( 1) H 3 0.00061 0.51086 37. RY*( 2) H 3 0.00005 2.11829 38. RY*( 3) H 3 0.00004 2.05266 39. RY*( 4) H 3 0.00001 2.76141 40. RY*( 1) H 4 0.00145 0.48445 41. RY*( 2) H 4 0.00005 2.09397 42. RY*( 3) H 4 0.00003 2.11419 43. RY*( 4) H 4 0.00000 2.74938 44. RY*( 1) C 5 0.00237 0.91161 45. RY*( 2) C 5 0.00088 0.76702 46. RY*( 3) C 5 0.00042 0.69087 47. RY*( 4) C 5 0.00013 1.53308 48. RY*( 5) C 5 0.00005 1.37120 49. RY*( 6) C 5 0.00002 1.56565 50. RY*( 7) C 5 0.00000 3.98477 51. RY*( 8) C 5 0.00000 2.06963 52. RY*( 9) C 5 0.00001 1.54787 53. RY*( 10) C 5 0.00000 1.89220 54. RY*( 1) H 6 0.00061 0.51088 55. RY*( 2) H 6 0.00005 2.07653 56. RY*( 3) H 6 0.00004 2.09435 57. RY*( 4) H 6 0.00001 2.76137 58. RY*( 1) H 7 0.00060 0.51079 59. RY*( 2) H 7 0.00005 2.07679 60. RY*( 3) H 7 0.00004 2.09422 61. RY*( 4) H 7 0.00001 2.76136 62. RY*( 1) H 8 0.00145 0.48443 63. RY*( 2) H 8 0.00004 2.10255 64. RY*( 3) H 8 0.00004 2.10560 65. RY*( 4) H 8 0.00000 2.74937 66. RY*( 1) C 9 0.00237 0.91164 67. RY*( 2) C 9 0.00088 0.76715 68. RY*( 3) C 9 0.00042 0.69086 69. RY*( 4) C 9 0.00013 1.53333 70. RY*( 5) C 9 0.00005 1.37102 71. RY*( 6) C 9 0.00002 1.56573 72. RY*( 7) C 9 0.00000 2.13656 73. RY*( 8) C 9 0.00000 3.98765 74. RY*( 9) C 9 0.00000 1.93573 75. RY*( 10) C 9 0.00001 1.43439 76. RY*( 1) H 10 0.00060 0.51076 77. RY*( 2) H 10 0.00005 2.07662 78. RY*( 3) H 10 0.00004 2.09439 79. RY*( 4) H 10 0.00001 2.76135 80. RY*( 1) H 11 0.00060 0.51079 81. RY*( 2) H 11 0.00005 2.07662 82. RY*( 3) H 11 0.00004 2.09437 83. RY*( 4) H 11 0.00001 2.76138 84. RY*( 1) H 12 0.00145 0.48440 85. RY*( 2) H 12 0.00005 2.09395 86. RY*( 3) H 12 0.00003 2.11424 87. RY*( 4) H 12 0.00000 2.74961 88. RY*( 1) S 13 0.00672 0.32862 89. RY*( 2) S 13 0.00450 0.70722 90. RY*( 3) S 13 0.00450 0.70717 91. RY*( 4) S 13 0.00137 0.78729 92. RY*( 5) S 13 0.00137 0.78725 93. RY*( 6) S 13 0.00075 0.66098 94. RY*( 7) S 13 0.00012 0.18384 95. RY*( 8) S 13 0.00012 0.18382 96. RY*( 9) S 13 0.00000 3.66838 97. RY*( 10) S 13 0.00000 0.56708 98. BD*( 1) C 1 - H 2 0.00460 0.26956 99. BD*( 1) C 1 - H 3 0.00460 0.26958 100. BD*( 1) C 1 - H 4 0.01010 0.26303 101. BD*( 1) C 1 - S 13 0.02231 -0.06545 102. BD*( 1) C 5 - H 6 0.00460 0.26956 103. BD*( 1) C 5 - H 7 0.00460 0.26958 104. BD*( 1) C 5 - H 8 0.01010 0.26303 105. BD*( 1) C 5 - S 13 0.02231 -0.06545 106. BD*( 1) C 9 - H 10 0.00461 0.26955 107. BD*( 1) C 9 - H 11 0.00461 0.26955 108. BD*( 1) C 9 - H 12 0.01010 0.26312 109. BD*( 1) C 9 - S 13 0.02230 -0.06536 ------------------------------- Total Lewis 41.83526 ( 99.6078%) Valence non-Lewis 0.12485 ( 0.2973%) Rydberg non-Lewis 0.03989 ( 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\19-Oct -2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\S(CH3)3 MO\\1,1\C,0,-1.21644621,1.24119334,1.4240275\H,0,-1.56577677,2.275320 89,1.43445021\H,0,-1.56370574,0.73146438,2.32464297\H,0,-0.12919316,1. 19450755,1.34060523\C,0,-1.21893364,1.24297252,-1.42388022\H,0,-1.5664 8739,0.7333023,-2.32441708\H,0,-1.5695804,2.27666218,-1.43337099\H,0,- 0.13153274,1.19758911,-1.34162697\C,0,-1.21436746,-1.22415067,-0.00151 499\H,0,-1.56079049,-1.75080476,0.88965454\H,0,-1.56280861,-1.74982835 ,-0.89247367\H,0,-0.12730853,-1.12708812,-0.00269253\S,0,-2.00332032,0 .41887882,0.0002467\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.683273 5\RMSD=3.356e-09\Dipole=0.3796941,0.0004517,-0.0003534\Quadrupole=-3.8 401538,1.9202586,1.9198952,-0.0079849,0.0049753,0.0001735\PG=C01 [X(C3 H9S1)]\\@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 0 minutes 58.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:22:29 2012.