Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63978/Gau-17279.inp -scrdir=/home/scan-user-1/run/63978/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17280. 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.2729210.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_energy_HCP ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 5.00146 1.3132 1.42402 H 4.65121 2.34701 1.43516 H 4.65519 0.80271 2.32459 H 6.0887 1.26752 1.33993 C 4.99864 1.31501 -1.4239 H 4.6508 0.80551 -2.32442 H 4.64817 2.34876 -1.43319 H 6.08605 1.26943 -1.34189 C 5.00349 -1.15212 -0.00151 H 4.65796 -1.67839 0.89023 H 4.6542 -1.67821 -0.89189 H 6.09054 -1.05501 -0.00379 S 4.21446 0.49088 0.00031 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.001458 1.313201 1.424017 2 1 0 4.651207 2.347009 1.435162 3 1 0 4.655192 0.802714 2.324587 4 1 0 6.088703 1.267519 1.339931 5 6 0 4.998641 1.315009 -1.423899 6 1 0 4.650800 0.805508 -2.324421 7 1 0 4.648167 2.348760 -1.433188 8 1 0 6.086052 1.269433 -1.341890 9 6 0 5.003491 -1.152118 -0.001511 10 1 0 4.657964 -1.678389 0.890233 11 1 0 4.654203 -1.678208 -0.891894 12 1 0 6.090543 -1.055005 -0.003785 13 16 0 4.214456 0.490875 0.000309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091569 1.782116 0.000000 4 H 1.091448 1.800212 1.800152 0.000000 5 C 2.847918 3.059405 3.798887 2.971404 0.000000 6 H 3.798882 4.063334 4.649010 3.963394 1.091570 7 H 3.059545 2.868352 4.063394 3.306722 1.091586 8 H 2.971279 3.306352 3.963362 2.681822 1.091451 9 C 2.847795 3.798950 3.058335 2.971833 2.847793 10 H 3.058191 4.062121 2.865878 3.305695 3.798907 11 H 3.799021 4.649470 4.062108 3.964359 3.059578 12 H 2.972058 3.964335 3.306459 2.683224 2.970848 13 S 1.822784 2.386375 2.386160 2.431166 1.822775 6 7 8 9 10 6 H 0.000000 7 H 1.782114 0.000000 8 H 1.800151 1.800220 0.000000 9 C 3.058202 3.798960 2.971946 0.000000 10 H 4.062486 4.649334 3.963769 1.091585 0.000000 11 H 2.867227 4.063189 3.307760 1.091583 1.782130 12 H 3.304500 3.963490 2.682081 1.091384 1.800045 13 S 2.386159 2.386368 2.431156 1.822637 2.386288 11 12 13 11 H 0.000000 12 H 1.800054 0.000000 13 S 2.386278 2.430939 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 1.408842 -0.847754 0.265487 2 1 0 1.400257 -1.882072 -0.083327 3 1 0 2.318468 -0.354713 -0.082384 4 1 0 1.326730 -0.799002 1.352750 5 6 0 -1.438609 -0.796194 0.265487 6 1 0 -2.329778 -0.270387 -0.082176 7 1 0 -1.467623 -1.830073 -0.083529 8 1 0 -1.354657 -0.750661 1.352752 9 6 0 0.029765 1.643847 0.265477 10 1 0 0.930863 2.152837 -0.081668 11 1 0 -0.850957 2.186049 -0.083667 12 1 0 0.026774 1.548296 1.352666 13 16 0 -0.000004 0.000021 -0.521258 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069889 5.9064919 3.6663119 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 185.9350733409 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) = -517.683278382 A.U. after 11 cycles Convg = 0.4460D-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 -10.41828 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66853 -0.66214 -0.66212 Alpha occ. eigenvalues -- -0.62221 -0.62220 -0.60268 -0.58063 -0.58060 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17629 -0.17625 -0.13432 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05805 -0.05754 -0.02779 -0.02772 -0.00500 Alpha virt. eigenvalues -- -0.00487 0.01358 0.16087 0.17615 0.17617 Alpha virt. eigenvalues -- 0.23366 0.23368 0.25276 0.37267 0.39642 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48791 0.48800 0.56393 Alpha virt. eigenvalues -- 0.58599 0.59301 0.59314 0.65038 0.65040 Alpha virt. eigenvalues -- 0.65518 0.66936 0.71067 0.71071 0.71728 Alpha virt. eigenvalues -- 0.71735 0.71839 0.80384 0.80389 1.09266 Alpha virt. eigenvalues -- 1.10795 1.10805 1.21620 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31728 1.31729 1.39907 1.74933 1.81885 Alpha virt. eigenvalues -- 1.81888 1.82557 1.82573 1.84394 1.84396 Alpha virt. eigenvalues -- 1.87299 1.87309 1.89732 1.91309 1.91312 Alpha virt. eigenvalues -- 2.15000 2.15002 2.15225 2.15335 2.16386 Alpha virt. eigenvalues -- 2.16388 2.38459 2.42214 2.42226 2.59519 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63295 2.63883 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99008 2.99011 3.18689 3.20240 Alpha virt. eigenvalues -- 3.20242 3.21843 3.22610 3.22616 3.70236 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 -10.41828 -10.41826 -8.22560 1 1 C 1S 0.00001 -0.51178 0.82480 0.20914 -0.00019 2 2S 0.00009 -0.02571 0.04154 0.01061 -0.00035 3 2PX -0.00009 0.00038 -0.00039 -0.00005 0.00056 4 2PY 0.00005 -0.00014 0.00031 -0.00004 -0.00034 5 2PZ -0.00004 0.00014 -0.00022 -0.00005 0.00021 6 3S -0.00004 0.00768 -0.01377 -0.00450 0.00524 7 3PX 0.00026 -0.00071 0.00117 0.00110 -0.00380 8 3PY -0.00016 -0.00020 -0.00123 -0.00013 0.00229 9 3PZ 0.00000 0.00001 0.00043 0.00044 -0.00013 10 4XX -0.00002 0.00464 -0.00763 -0.00203 -0.00053 11 4YY 0.00002 0.00459 -0.00747 -0.00196 -0.00046 12 4ZZ 0.00003 0.00460 -0.00745 -0.00191 -0.00049 13 4XY 0.00005 -0.00007 0.00016 0.00009 0.00007 14 4XZ -0.00003 0.00006 -0.00011 -0.00004 -0.00026 15 4YZ 0.00002 -0.00003 0.00007 0.00002 0.00015 16 2 H 1S -0.00005 0.00004 -0.00012 0.00002 0.00000 17 2S -0.00023 -0.00156 0.00144 0.00081 0.00174 18 3PX 0.00001 0.00007 -0.00001 -0.00004 -0.00004 19 3PY -0.00004 0.00007 -0.00016 0.00001 0.00022 20 3PZ 0.00000 0.00002 -0.00007 -0.00001 -0.00005 21 3 H 1S -0.00005 0.00010 -0.00007 -0.00004 0.00000 22 2S -0.00023 -0.00070 0.00216 0.00007 0.00174 23 3PX 0.00004 -0.00012 0.00006 0.00005 -0.00021 24 3PY 0.00001 -0.00005 0.00012 -0.00001 -0.00006 25 3PZ 0.00000 0.00004 -0.00005 -0.00003 -0.00005 26 4 H 1S -0.00003 0.00004 -0.00004 0.00000 -0.00028 27 2S -0.00017 -0.00150 0.00185 0.00005 0.00123 28 3PX 0.00002 0.00008 -0.00001 0.00002 -0.00017 29 3PY -0.00002 0.00001 0.00005 -0.00006 0.00010 30 3PZ 0.00004 -0.00006 0.00014 0.00006 -0.00021 31 5 C 1S 0.00001 0.84936 0.48046 0.18359 -0.00020 32 2S 0.00009 0.04272 0.02423 0.00933 -0.00035 33 2PX 0.00009 0.00053 0.00017 0.00003 -0.00057 34 2PY 0.00005 0.00025 0.00020 -0.00005 -0.00032 35 2PZ -0.00004 -0.00023 -0.00012 -0.00004 0.00021 36 3S -0.00004 -0.01346 -0.00842 -0.00410 0.00525 37 3PX -0.00027 -0.00123 -0.00072 -0.00107 0.00388 38 3PY -0.00015 -0.00037 -0.00115 -0.00009 0.00215 39 3PZ 0.00000 0.00021 0.00038 0.00043 -0.00013 40 4XX -0.00002 -0.00779 -0.00450 -0.00180 -0.00054 41 4YY 0.00002 -0.00765 -0.00436 -0.00172 -0.00046 42 4ZZ 0.00003 -0.00765 -0.00435 -0.00168 -0.00049 43 4XY -0.00004 -0.00013 -0.00011 -0.00009 -0.00007 44 4XZ 0.00003 0.00011 0.00007 0.00004 0.00026 45 4YZ 0.00002 0.00006 0.00004 0.00002 0.00014 46 6 H 1S -0.00005 -0.00013 -0.00001 -0.00003 0.00000 47 2S -0.00023 0.00164 0.00157 0.00003 0.00174 48 3PX -0.00004 -0.00013 0.00000 -0.00005 0.00021 49 3PY 0.00001 0.00011 0.00008 -0.00001 -0.00007 50 3PZ 0.00000 -0.00006 -0.00002 -0.00003 -0.00005 51 7 H 1S -0.00005 -0.00009 -0.00009 0.00002 0.00000 52 2S -0.00023 0.00208 0.00051 0.00074 0.00174 53 3PX -0.00001 0.00007 -0.00003 0.00003 0.00005 54 3PY -0.00004 -0.00014 -0.00011 0.00001 0.00021 55 3PZ 0.00000 -0.00005 -0.00005 -0.00001 -0.00005 56 8 H 1S -0.00003 -0.00005 -0.00002 0.00000 -0.00028 57 2S -0.00017 0.00220 0.00091 -0.00002 0.00123 58 3PX -0.00003 0.00007 -0.00003 -0.00002 0.00017 59 3PY -0.00001 0.00001 0.00005 -0.00006 0.00010 60 3PZ 0.00004 0.00013 0.00009 0.00006 -0.00021 61 9 C 1S 0.00001 -0.05130 -0.27352 0.95315 -0.00020 62 2S 0.00009 -0.00256 -0.01368 0.04802 -0.00035 63 2PX 0.00000 0.00012 -0.00002 -0.00001 0.00001 64 2PY -0.00010 0.00006 0.00029 -0.00056 0.00066 65 2PZ -0.00004 0.00002 0.00008 -0.00025 0.00021 66 3S -0.00004 0.00053 0.00329 -0.01606 0.00524 67 3PX 0.00001 -0.00081 0.00021 0.00005 -0.00008 68 3PY 0.00030 0.00011 0.00021 0.00197 -0.00443 69 3PZ 0.00000 0.00008 0.00027 0.00055 -0.00013 70 4XX 0.00005 0.00045 0.00241 -0.00854 -0.00042 71 4YY -0.00005 0.00044 0.00240 -0.00893 -0.00057 72 4ZZ 0.00003 0.00046 0.00244 -0.00861 -0.00049 73 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YZ -0.00004 0.00000 0.00002 -0.00015 -0.00030 76 10 H 1S -0.00005 0.00006 0.00004 -0.00011 0.00000 77 2S -0.00023 0.00053 -0.00078 0.00206 0.00174 78 3PX 0.00003 -0.00002 -0.00007 0.00016 -0.00017 79 3PY 0.00003 -0.00008 0.00001 0.00004 -0.00014 80 3PZ 0.00000 0.00002 0.00000 -0.00007 -0.00005 81 11 H 1S -0.00005 -0.00004 0.00006 -0.00011 0.00000 82 2S -0.00023 -0.00077 -0.00046 0.00209 0.00174 83 3PX -0.00003 0.00001 0.00007 -0.00016 0.00016 84 3PY 0.00003 0.00007 -0.00003 0.00004 -0.00015 85 3PZ 0.00000 -0.00002 0.00001 -0.00007 -0.00005 86 12 H 1S -0.00003 0.00001 0.00003 -0.00005 -0.00028 87 2S -0.00017 -0.00025 -0.00114 0.00208 0.00123 88 3PX 0.00000 0.00007 -0.00002 0.00000 0.00000 89 3PY 0.00003 0.00002 0.00008 -0.00003 -0.00020 90 3PZ 0.00004 0.00000 -0.00001 0.00016 -0.00021 91 13 S 1S 0.99611 0.00000 -0.00001 -0.00001 -0.27968 92 2S 0.01483 -0.00004 -0.00016 -0.00020 1.02268 93 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 95 2PZ 0.00010 0.00000 0.00001 0.00001 0.00934 96 3S -0.02439 -0.00012 -0.00044 -0.00057 0.08141 97 3PX 0.00000 -0.00044 0.00011 0.00001 0.00000 98 3PY 0.00000 -0.00007 -0.00035 0.00028 0.00000 99 3PZ -0.00015 0.00001 0.00004 0.00006 0.00207 100 4S 0.00401 0.00174 0.00627 0.00818 -0.03451 101 4PX 0.00000 -0.00165 0.00039 0.00005 0.00000 102 4PY 0.00000 -0.00028 -0.00130 0.00105 0.00000 103 4PZ 0.00060 0.00066 0.00237 0.00309 -0.00957 104 5XX 0.00845 -0.00005 -0.00017 -0.00028 -0.01662 105 5YY 0.00845 -0.00006 -0.00022 -0.00024 -0.01662 106 5ZZ 0.00845 -0.00008 -0.00031 -0.00040 -0.01692 107 5XY 0.00000 0.00004 -0.00001 0.00000 0.00000 108 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92091 1 1 C 1S 0.00009 -0.00003 0.00000 -0.07438 0.05246 2 2S 0.00173 -0.00055 0.00056 0.14043 -0.10171 3 2PX 0.00070 -0.00035 0.00038 -0.05067 0.01144 4 2PY -0.00050 -0.00004 -0.00023 0.03050 0.01580 5 2PZ 0.00056 -0.00018 0.00006 -0.02361 0.00469 6 3S -0.00421 0.00135 -0.00101 0.11996 -0.10367 7 3PX 0.00082 -0.00034 0.00062 -0.01310 0.01026 8 3PY -0.00054 0.00005 -0.00037 0.00789 0.00368 9 3PZ 0.00030 -0.00010 -0.00010 -0.00771 0.00302 10 4XX -0.00073 0.00049 -0.00058 0.00228 0.00034 11 4YY -0.00028 -0.00016 -0.00012 -0.00255 0.00359 12 4ZZ -0.00026 0.00008 0.00007 -0.00358 0.00198 13 4XY 0.00069 -0.00007 0.00050 -0.00526 -0.00049 14 4XZ -0.00072 0.00040 -0.00002 0.00470 -0.00100 15 4YZ 0.00055 0.00011 0.00001 -0.00283 -0.00015 16 2 H 1S 0.00024 -0.00003 0.00010 0.03587 -0.04254 17 2S 0.00158 -0.00176 -0.00014 0.00091 -0.01272 18 3PX -0.00021 0.00029 -0.00005 -0.00093 0.00082 19 3PY 0.00016 -0.00019 -0.00002 0.00430 -0.00397 20 3PZ -0.00013 0.00012 0.00005 0.00095 -0.00098 21 3 H 1S 0.00021 -0.00011 0.00010 0.03589 -0.02918 22 2S 0.00231 0.00051 -0.00014 0.00090 -0.00515 23 3PX -0.00037 -0.00010 -0.00001 -0.00424 0.00221 24 3PY 0.00019 0.00008 0.00005 -0.00119 0.00191 25 3PZ -0.00018 -0.00002 0.00005 0.00095 -0.00095 26 4 H 1S 0.00030 -0.00010 0.00014 0.03743 -0.03375 27 2S 0.00125 -0.00040 0.00147 0.00311 -0.00699 28 3PX -0.00014 0.00008 -0.00030 -0.00078 -0.00001 29 3PY 0.00010 0.00002 0.00018 0.00047 0.00062 30 3PZ -0.00013 0.00004 -0.00016 -0.00459 0.00332 31 5 C 1S -0.00007 -0.00006 0.00000 -0.07438 0.10809 32 2S -0.00134 -0.00122 0.00056 0.14044 -0.20958 33 2PX 0.00051 0.00061 -0.00039 0.05174 -0.01045 34 2PY 0.00046 0.00015 -0.00022 0.02865 0.01182 35 2PZ -0.00044 -0.00039 0.00006 -0.02361 0.00966 36 3S 0.00328 0.00297 -0.00101 0.11996 -0.21362 37 3PX 0.00062 0.00065 -0.00063 0.01337 -0.01567 38 3PY 0.00045 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5YZ 0.00000 0.00000 0.00000 0.00792 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69064 3 2PX 0.64661 4 2PY 0.71937 5 2PZ 0.72600 6 3S 0.71239 7 3PX 0.29021 8 3PY 0.35911 9 3PZ 0.35858 10 4XX -0.00679 11 4YY -0.00794 12 4ZZ -0.00668 13 4XY 0.00577 14 4XZ 0.00473 15 4YZ 0.00403 16 2 H 1S 0.51495 17 2S 0.25540 18 3PX 0.00212 19 3PY 0.00773 20 3PZ 0.00261 21 3 H 1S 0.51496 22 2S 0.25543 23 3PX 0.00668 24 3PY 0.00317 25 3PZ 0.00261 26 4 H 1S 0.51816 27 2S 0.26814 28 3PX 0.00201 29 3PY 0.00208 30 3PZ 0.00821 31 5 C 1S 1.99203 32 2S 0.69064 33 2PX 0.64176 34 2PY 0.72423 35 2PZ 0.72599 36 3S 0.71240 37 3PX 0.28560 38 3PY 0.36374 39 3PZ 0.35859 40 4XX -0.00668 41 4YY -0.00799 42 4ZZ -0.00668 43 4XY 0.00571 44 4XZ 0.00477 45 4YZ 0.00398 46 6 H 1S 0.51496 47 2S 0.25542 48 3PX 0.00652 49 3PY 0.00333 50 3PZ 0.00261 51 7 H 1S 0.51494 52 2S 0.25540 53 3PX 0.00215 54 3PY 0.00770 55 3PZ 0.00261 56 8 H 1S 0.51816 57 2S 0.26813 58 3PX 0.00201 59 3PY 0.00208 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.76056 64 2PY 0.60548 65 2PZ 0.72602 66 3S 0.71235 67 3PX 0.39816 68 3PY 0.25119 69 3PZ 0.35856 70 4XX -0.00821 71 4YY -0.00574 72 4ZZ -0.00668 73 4XY 0.00500 74 4XZ 0.00362 75 4YZ 0.00513 76 10 H 1S 0.51495 77 2S 0.25543 78 3PX 0.00614 79 3PY 0.00372 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25540 83 3PX 0.00594 84 3PY 0.00391 85 3PZ 0.00261 86 12 H 1S 0.51819 87 2S 0.26811 88 3PX 0.00211 89 3PY 0.00198 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 1.43320 97 3PX 0.90910 98 3PY 0.90909 99 3PZ 1.18081 100 4S 0.35917 101 4PX 0.11344 102 4PY 0.11342 103 4PZ 0.38374 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 5.162871 0.381895 0.381882 0.376159 -0.030104 0.002099 2 H 0.381895 0.462050 -0.014800 -0.018445 -0.000567 0.000000 3 H 0.381882 -0.014800 0.462115 -0.018446 0.002099 -0.000053 4 H 0.376159 -0.018445 -0.018446 0.492256 -0.004105 0.000005 5 C -0.030104 -0.000567 0.002099 -0.004105 5.162891 0.381879 6 H 0.002099 0.000000 -0.000053 0.000005 0.381879 0.462114 7 H -0.000568 0.001489 0.000000 -0.000282 0.381896 -0.014799 8 H -0.004105 -0.000283 0.000005 0.004031 0.376158 -0.018446 9 C -0.030103 0.002098 -0.000577 -0.004095 -0.030099 -0.000574 10 H -0.000579 0.000001 0.001498 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000571 0.001493 12 H -0.004096 0.000005 -0.000282 0.004020 -0.004107 -0.000283 13 S 0.250603 -0.030580 -0.030588 -0.032224 0.250606 -0.030591 7 8 9 10 11 12 1 C -0.000568 -0.004105 -0.030103 -0.000579 0.002098 -0.004096 2 H 0.001489 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000000 0.000005 -0.000577 0.001498 0.000001 -0.000282 4 H -0.000282 0.004031 -0.004095 -0.000283 0.000005 0.004020 5 C 0.381896 0.376158 -0.030099 0.002098 -0.000571 -0.004107 6 H -0.014799 -0.018446 -0.000574 0.000001 0.001493 -0.000283 7 H 0.462036 -0.018443 0.002098 -0.000052 0.000000 0.000005 8 H -0.018443 0.492249 -0.004099 0.000005 -0.000282 0.004029 9 C 0.002098 -0.004099 5.162918 0.381884 0.381893 0.376171 10 H -0.000052 0.000005 0.381884 0.462082 -0.014793 -0.018449 11 H 0.000000 -0.000282 0.381893 -0.014793 0.462044 -0.018454 12 H 0.000005 0.004029 0.376171 -0.018449 -0.018454 0.492283 13 S -0.030579 -0.032223 0.250604 -0.030575 -0.030579 -0.032239 13 1 C 0.250603 2 H -0.030580 3 H -0.030588 4 H -0.032224 5 C 0.250606 6 H -0.030591 7 H -0.030579 8 H -0.032223 9 C 0.250604 10 H -0.030575 11 H -0.030579 12 H -0.032239 13 S 14.971374 Mulliken atomic charges: 1 1 C -0.488052 2 H 0.217189 3 H 0.217146 4 H 0.201403 5 C -0.488073 6 H 0.217154 7 H 0.217199 8 H 0.201404 9 C -0.488120 10 H 0.217163 11 H 0.217198 12 H 0.201398 13 S 0.556992 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147686 5 C 0.147683 9 C 0.147639 13 S 0.556992 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 413.9743 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8898 YY= -22.8895 ZZ= -30.6373 XY= 0.0002 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5827 ZZ= -5.1651 XY= 0.0002 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1599 YYY= 3.0068 ZZZ= 5.4625 XYY= 0.1625 XXY= -3.0035 XXZ= -0.7838 XZZ= -0.0027 YZZ= -0.0037 YYZ= -0.7871 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2318 YYYY= -194.2008 ZZZZ= -76.3965 XXXY= 0.0079 XXXZ= -0.1396 YYYX= -0.0037 YYYZ= 2.5844 ZZZX= -0.0032 ZZZY= -0.0046 XXYY= -64.7259 XXZZ= -50.5286 YYZZ= -50.5174 XXYZ= -2.5741 YYXZ= 0.1463 ZZXY= -0.0043 N-N= 1.859350733409D+02 E-N=-1.583494197920D+03 KE= 5.151290940812D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167075 120.978256 2 O -10.418281 15.883044 3 O -10.418276 15.882948 4 O -10.418264 15.882870 5 O -8.225601 18.498359 6 O -6.188205 17.505063 7 O -6.188203 17.505058 8 O -6.182092 17.520705 9 O -1.069043 1.909420 10 O -0.920910 1.421182 11 O -0.920905 1.421124 12 O -0.812074 1.817017 13 O -0.668532 1.045091 14 O -0.662140 1.229486 15 O -0.662125 1.229707 16 O -0.622207 1.050815 17 O -0.622196 1.050880 18 O -0.602683 1.076943 19 O -0.580628 1.397904 20 O -0.580598 1.398068 21 O -0.515121 1.860609 22 V -0.176293 1.786185 23 V -0.176250 1.786194 24 V -0.134316 2.058595 25 V -0.099320 1.259016 26 V -0.058103 0.834286 27 V -0.058053 0.834354 28 V -0.057537 0.915650 29 V -0.027788 1.093826 30 V -0.027725 1.094150 31 V -0.004995 1.016264 32 V -0.004867 1.017017 33 V 0.013579 1.038272 34 V 0.160867 2.140428 35 V 0.176151 2.096403 36 V 0.176165 2.096356 37 V 0.233664 1.721781 38 V 0.233685 1.721848 39 V 0.252762 1.741956 40 V 0.372667 2.079662 41 V 0.396424 1.912885 42 V 0.396443 1.912849 43 V 0.455455 1.831698 44 V 0.487908 1.887176 45 V 0.488003 1.887023 46 V 0.563929 2.278635 47 V 0.585991 1.814160 48 V 0.593007 2.123088 49 V 0.593144 2.123203 50 V 0.650381 2.430118 51 V 0.650403 2.429791 52 V 0.655185 2.418152 53 V 0.669362 2.430692 54 V 0.710667 2.498770 55 V 0.710712 2.499392 56 V 0.717283 2.478947 57 V 0.717346 2.479967 58 V 0.718387 2.508263 59 V 0.803838 2.775999 60 V 0.803887 2.776092 61 V 1.092662 2.266802 62 V 1.107950 2.319084 63 V 1.108052 2.319187 64 V 1.216197 2.475680 65 V 1.240921 2.512708 66 V 1.240937 2.512730 67 V 1.317281 2.585703 68 V 1.317287 2.585687 69 V 1.399067 2.682248 70 V 1.749329 3.571003 71 V 1.818850 2.881934 72 V 1.818876 2.881837 73 V 1.825569 3.154256 74 V 1.825730 2.832386 75 V 1.843938 3.127082 76 V 1.843956 3.127083 77 V 1.872991 3.216709 78 V 1.873090 3.216780 79 V 1.897317 3.267694 80 V 1.913090 3.547742 81 V 1.913116 3.548033 82 V 2.150004 3.284853 83 V 2.150015 3.284852 84 V 2.152246 3.250728 85 V 2.153352 3.310073 86 V 2.163864 3.353510 87 V 2.163877 3.353512 88 V 2.384589 3.474108 89 V 2.422138 3.506635 90 V 2.422256 3.506782 91 V 2.595191 3.785748 92 V 2.595262 3.785816 93 V 2.621331 3.804476 94 V 2.632949 3.774058 95 V 2.638834 3.793453 96 V 2.638840 3.793470 97 V 2.937273 5.040728 98 V 2.990078 4.939081 99 V 2.990110 4.939129 100 V 3.186894 5.071814 101 V 3.202404 5.067447 102 V 3.202422 5.067425 103 V 3.218432 5.054084 104 V 3.226099 5.083196 105 V 3.226164 5.083288 106 V 3.702360 12.397150 107 V 4.206376 10.207209 108 V 4.239921 9.991967 109 V 4.239933 9.992068 Total kinetic energy from orbitals= 5.151290940812D+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_energy_HCP 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 0.95241 4 C 1 S Ryd( 4S) 0.00002 4.06512 5 C 1 px Val( 2p) 1.12400 -0.34550 6 C 1 px Ryd( 3p) 0.00173 0.44494 7 C 1 py Val( 2p) 1.24847 -0.33291 8 C 1 py Ryd( 3p) 0.00112 0.45987 9 C 1 pz Val( 2p) 1.25249 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42903 11 C 1 dxy Ryd( 3d) 0.00092 1.94835 12 C 1 dxz Ryd( 3d) 0.00088 1.85054 13 C 1 dyz Ryd( 3d) 0.00067 1.90236 14 C 1 dx2y2 Ryd( 3d) 0.00056 2.04000 15 C 1 dz2 Ryd( 3d) 0.00077 2.25666 16 H 2 S Val( 1S) 0.70159 -0.09032 17 H 2 S Ryd( 2S) 0.00058 0.44961 18 H 2 px Ryd( 2p) 0.00007 2.09136 19 H 2 py Ryd( 2p) 0.00035 2.73952 20 H 2 pz Ryd( 2p) 0.00008 2.16783 21 H 3 S Val( 1S) 0.70163 -0.09035 22 H 3 S Ryd( 2S) 0.00058 0.44966 23 H 3 px Ryd( 2p) 0.00032 2.58278 24 H 3 py Ryd( 2p) 0.00010 2.24850 25 H 3 pz Ryd( 2p) 0.00008 2.16744 26 H 4 S Val( 1S) 0.71950 -0.10101 27 H 4 S Ryd( 2S) 0.00141 0.45784 28 H 4 px Ryd( 2p) 0.00006 2.08334 29 H 4 py Ryd( 2p) 0.00004 2.10304 30 H 4 pz Ryd( 2p) 0.00038 2.80422 31 C 5 S Cor( 1S) 1.99943 -10.30671 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) 1.11569 -0.34635 36 C 5 px Ryd( 3p) 0.00177 0.44395 37 C 5 py Val( 2p) 1.25680 -0.33207 38 C 5 py Ryd( 3p) 0.00108 0.46084 39 C 5 pz Val( 2p) 1.25248 -0.32723 40 C 5 pz Ryd( 3p) 0.00068 0.42903 41 C 5 dxy Ryd( 3d) 0.00088 1.95881 42 C 5 dxz Ryd( 3d) 0.00089 1.84703 43 C 5 dyz Ryd( 3d) 0.00066 1.90586 44 C 5 dx2y2 Ryd( 3d) 0.00060 2.02954 45 C 5 dz2 Ryd( 3d) 0.00077 2.25665 46 H 6 S Val( 1S) 0.70162 -0.09034 47 H 6 S Ryd( 2S) 0.00058 0.44964 48 H 6 px Ryd( 2p) 0.00031 2.56216 49 H 6 py Ryd( 2p) 0.00010 2.26918 50 H 6 pz Ryd( 2p) 0.00008 2.16735 51 H 7 S Val( 1S) 0.70158 -0.09032 52 H 7 S Ryd( 2S) 0.00058 0.44961 53 H 7 px Ryd( 2p) 0.00007 2.09097 54 H 7 py Ryd( 2p) 0.00035 2.73983 55 H 7 pz Ryd( 2p) 0.00008 2.16791 56 H 8 S Val( 1S) 0.71951 -0.10102 57 H 8 S Ryd( 2S) 0.00141 0.45787 58 H 8 px Ryd( 2p) 0.00007 2.08202 59 H 8 py Ryd( 2p) 0.00004 2.10436 60 H 8 pz Ryd( 2p) 0.00038 2.80422 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21217 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95244 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.31897 -0.32578 66 C 9 px Ryd( 3p) 0.00077 0.46831 67 C 9 py Val( 2p) 1.05364 -0.35265 68 C 9 py Ryd( 3p) 0.00208 0.43656 69 C 9 pz Val( 2p) 1.25248 -0.32722 70 C 9 pz Ryd( 3p) 0.00068 0.42900 71 C 9 dxy Ryd( 3d) 0.00042 2.07636 72 C 9 dxz Ryd( 3d) 0.00056 1.93099 73 C 9 dyz Ryd( 3d) 0.00099 1.82174 74 C 9 dx2y2 Ryd( 3d) 0.00106 1.91220 75 C 9 dz2 Ryd( 3d) 0.00077 2.25676 76 H 10 S Val( 1S) 0.70160 -0.09035 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00025 2.59361 79 H 10 py Ryd( 2p) 0.00017 2.23792 80 H 10 pz Ryd( 2p) 0.00008 2.16711 81 H 11 S Val( 1S) 0.70158 -0.09032 82 H 11 S Ryd( 2S) 0.00058 0.44963 83 H 11 px Ryd( 2p) 0.00024 2.57209 84 H 11 py Ryd( 2p) 0.00018 2.25874 85 H 11 pz Ryd( 2p) 0.00008 2.16796 86 H 12 S Val( 1S) 0.71951 -0.10096 87 H 12 S Ryd( 2S) 0.00141 0.45782 88 H 12 px Ryd( 2p) 0.00003 2.11423 89 H 12 py Ryd( 2p) 0.00008 2.07229 90 H 12 pz Ryd( 2p) 0.00038 2.80434 91 S 13 S Cor( 1S) 2.00000 -88.28733 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 0.67077 95 S 13 S Ryd( 5S) 0.00001 3.65483 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 0.19080 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96895 -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) 1.55199 -0.45672 104 S 13 pz Ryd( 4p) 0.00717 0.19707 105 S 13 dxy Ryd( 3d) 0.00721 0.76517 106 S 13 dxz Ryd( 3d) 0.00688 0.74517 107 S 13 dyz Ryd( 3d) 0.00688 0.74525 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76518 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 -0.84546 1.99943 4.83717 0.00886 6.84546 H 2 0.29734 0.00000 0.70159 0.00107 0.70266 H 3 0.29730 0.00000 0.70163 0.00107 0.70270 H 4 0.27860 0.00000 0.71950 0.00189 0.72140 C 5 -0.84547 1.99943 4.83718 0.00886 6.84547 H 6 0.29731 0.00000 0.70162 0.00107 0.70269 H 7 0.29734 0.00000 0.70158 0.00107 0.70266 H 8 0.27860 0.00000 0.71951 0.00189 0.72140 C 9 -0.84556 1.99943 4.83727 0.00886 6.84556 H 10 0.29733 0.00000 0.70160 0.00107 0.70267 H 11 0.29735 0.00000 0.70158 0.00107 0.70265 H 12 0.27859 0.00000 0.71951 0.00190 0.72141 S 13 0.91674 9.99896 5.03957 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 -0.0214 0.0143 -0.8118 -0.0025 -0.2735 0.0079 0.0055 0.0037 0.0146 -0.0141 -0.0058 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0033 0.0220 0.0058 2. (1.98722) BD ( 1) C 1 - H 3 ( 64.82%) 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 0.7071 0.0090 0.3998 -0.0115 -0.2727 0.0079 0.0147 -0.0111 -0.0101 0.0033 -0.0059 ( 35.18%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0210 -0.0074 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 -0.0806 0.0173 0.0480 -0.0104 0.8473 0.0075 -0.0021 -0.0076 0.0046 0.0011 0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0010 -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 0.7010 -0.0055 -0.4217 0.0033 0.3635 0.0098 0.0235 -0.0206 0.0124 -0.0124 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 -0.6956 0.0306 0.0000 0.4186 -0.0184 0.0000 -0.4039 -0.0260 0.0437 -0.0531 0.0320 -0.0232 0.0051 5. (1.98721) 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 -0.6922 -0.0094 0.4253 -0.0112 -0.2726 0.0079 -0.0150 0.0108 -0.0105 0.0022 -0.0059 ( 35.18%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0207 -0.0081 0.0058 6. (1.98722) BD ( 1) C 5 - H 7 ( 64.83%) 0.8052* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 -0.0081 -0.0144 -0.8120 -0.0020 -0.2736 0.0079 -0.0045 -0.0031 0.0147 -0.0144 -0.0058 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0041 0.0219 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 0.0824 -0.0177 0.0449 -0.0098 0.8473 0.0075 0.0020 0.0078 0.0043 0.0012 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 -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 0.7158 -0.0056 0.3961 -0.0031 -0.3636 -0.0098 0.0225 -0.0210 -0.0116 0.0141 -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 -0.7103 0.0312 0.0000 -0.3931 0.0173 0.0000 0.4039 0.0260 0.0419 -0.0543 -0.0300 0.0263 -0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7145 -0.0050 0.3868 0.0137 -0.2722 0.0079 0.0094 -0.0144 -0.0041 0.0118 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0174 -0.0139 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 0.6990 -0.0055 -0.4131 -0.0135 0.2738 -0.0079 0.0103 -0.0143 0.0046 -0.0111 0.0058 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0169 0.0145 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0027 0.0004 -0.0939 0.0202 0.8473 0.0075 0.0001 -0.0002 -0.0089 -0.0023 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0019 -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 0.0148 -0.0001 0.8179 -0.0064 0.3636 0.0098 -0.0010 -0.0004 -0.0240 0.0265 0.0096 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.0147 0.0006 0.0000 -0.8117 0.0357 0.0000 -0.4039 -0.0260 -0.0018 -0.0011 -0.0620 0.0494 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( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 0.0146 0.5482 -0.0088 -0.3298 -0.0019 -0.1352 -0.0381 0.2169 -0.1306 0.0203 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 0.0057 0.4631 0.0095 0.7697 0.0000 0.0004 -0.2026 -0.0399 -0.0664 -0.3821 0.0002 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.63%)d 2.46( 13.78%) 0.0000 0.0143 0.2069 0.1137 0.0142 -0.2322 -0.0086 0.1400 0.0116 -0.8558 -0.1317 -0.1563 0.0940 0.0695 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.09( 25.29%)d81.97( 73.80%) 0.0000 -0.0133 -0.0278 0.0898 -0.0167 0.4041 0.0101 -0.2429 -0.0026 0.1740 -0.0032 -0.5926 0.3569 0.0018 -0.5094 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 27. (0.00000) RY*( 6) C 1 s( 8.62%)p 1.01( 8.71%)d 9.60( 82.67%) 28. (0.00001) RY*( 7) C 1 s( 1.91%)p 8.55( 16.36%)d42.70( 81.73%) 29. (0.00000) RY*( 8) C 1 s( 1.66%)p 0.95( 1.59%)d58.13( 96.75%) 30. (0.00000) RY*( 9) C 1 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 31. (0.00001) RY*(10) C 1 s( 19.20%)p 0.75( 14.44%)d 3.46( 66.36%) 32. (0.00060) RY*( 1) H 2 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.1410 0.0341 -0.1418 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.20( 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 -0.0962 0.1087 -0.1417 37. (0.00005) RY*( 2) H 3 s( 1.42%)p69.46( 98.58%) 38. (0.00004) RY*( 3) H 3 s( 2.62%)p37.18( 97.38%) 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 -0.1212 0.0728 0.0013 41. (0.00004) RY*( 2) H 4 s( 1.45%)p67.94( 98.55%) 42. (0.00004) RY*( 3) H 4 s( 0.49%)p99.99( 99.51%) 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( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 -0.0149 -0.5597 -0.0083 -0.3098 -0.0019 -0.1351 0.0365 -0.2214 -0.1227 0.0229 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.4350 0.0097 0.7859 0.0000 0.0002 0.2298 0.0375 -0.0678 -0.3664 0.0001 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 -0.0145 0.2372 -0.0080 0.1314 0.0117 -0.8558 0.1263 0.1595 0.0882 0.0790 -0.2868 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.05( 25.29%)d81.86( 73.81%) 0.0000 -0.0133 -0.0277 0.0898 0.0171 -0.4125 0.0095 -0.2283 -0.0026 0.1739 0.0031 0.6052 0.3352 0.0019 -0.5093 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 49. (0.00001) RY*( 6) C 5 s( 7.95%)p 1.18( 9.35%)d10.40( 82.70%) 50. (0.00001) RY*( 7) C 5 s( 2.43%)p 6.43( 15.64%)d33.69( 81.93%) 51. (0.00000) RY*( 8) C 5 s( 1.48%)p 0.97( 1.43%)d65.77( 97.09%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 53. (0.00001) RY*(10) C 5 s( 19.53%)p 0.75( 14.69%)d 3.37( 65.78%) 54. (0.00061) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1001 0.1052 -0.1417 55. (0.00005) RY*( 2) H 6 s( 1.37%)p72.09( 98.63%) 56. (0.00004) RY*( 3) H 6 s( 2.67%)p36.46( 97.33%) 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 0.1421 0.0289 -0.1418 59. (0.00005) RY*( 2) H 7 s( 3.20%)p30.21( 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 0.1238 0.0684 0.0013 63. (0.00005) RY*( 2) H 8 s( 1.51%)p65.23( 98.49%) 64. (0.00004) RY*( 3) H 8 s( 0.44%)p99.99( 99.56%) 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 0.0003 0.0116 0.0170 0.6396 -0.0019 -0.1352 0.0016 0.0045 0.2531 -0.0431 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 0.0001 0.0000 0.0111 0.8981 -0.0002 -0.0162 0.0000 0.0002 -0.4322 -0.0775 0.0014 -0.0158 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 0.0003 -0.0048 0.0166 -0.2713 0.0117 -0.8558 0.0053 -0.0033 -0.1821 -0.1490 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.12( 25.29%)d82.08( 73.81%) 0.0000 -0.0133 -0.0276 0.0897 -0.0004 0.0085 -0.0195 0.4713 -0.0026 0.1740 0.0001 -0.0122 -0.6915 -0.0040 -0.5097 70. (0.00005) RY*( 5) C 9 s( 16.48%)p 1.75( 28.85%)d 3.32( 54.67%) 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( 1.47%)d67.05( 98.53%) 73. (0.00000) RY*( 8) C 9 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 74. (0.00000) RY*( 9) C 9 s( 23.38%)p 0.64( 14.92%)d 2.64( 61.70%) 75. (0.00001) RY*(10) C 9 s( 8.02%)p 0.85( 6.81%)d10.62( 85.17%) 76. (0.00060) RY*( 1) H 10 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0411 -0.1392 -0.1417 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.13( 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 -0.0460 -0.1375 -0.1418 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.17( 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 0.9899 -0.0027 -0.1413 0.0013 85. (0.00005) RY*( 2) H 12 s( 1.95%)p50.41( 98.05%) 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( 23.79%)p 1.43( 34.11%)d 1.77( 42.10%) 0.0000 0.0000 0.0151 0.4875 0.0032 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0394 -0.5827 0.0000 0.0000 0.0001 -0.0001 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 -0.0001 0.0000 0.0000 0.0467 0.0731 0.0000 -0.0024 -0.0039 0.0000 0.0000 -0.0001 0.9746 0.2063 -0.0105 0.0024 0.0000 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 -0.0024 -0.0039 0.0000 -0.0468 -0.0732 0.0000 0.0000 0.0002 0.0024 -0.0107 -0.2063 -0.9746 -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 0.0004 0.0000 0.0000 0.0002 -0.0006 0.0000 0.0848 -0.0490 0.0000 0.0000 0.0001 -0.0105 -0.0022 -0.9736 0.2057 -0.0001 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 0.0001 0.0000 0.0000 -0.0847 0.0495 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0000 -0.2057 0.9736 -0.0022 -0.0107 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.46%)p 0.38( 26.87%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8382 0.0453 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0186 0.5180 0.0001 -0.0001 0.0004 0.0001 -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 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0445 0.9951 0.0000 0.0000 0.0003 0.0035 0.0001 -0.0598 -0.0642 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 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 -0.0640 -0.0603 -0.0005 -0.0035 -0.0001 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( 38.99%)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 0.0214 -0.0143 0.8118 0.0025 0.2735 -0.0079 -0.0055 -0.0037 -0.0146 0.0141 0.0058 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0033 -0.0220 -0.0058 99. (0.00460) BD*( 1) C 1 - H 3 ( 35.18%) 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 -0.7071 -0.0090 -0.3998 0.0115 0.2727 -0.0079 -0.0147 0.0111 0.0101 -0.0033 0.0059 ( 64.82%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0210 0.0074 -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 0.0806 -0.0173 -0.0480 0.0104 -0.8473 -0.0075 0.0021 0.0076 -0.0046 -0.0011 -0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0010 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 0.7010 -0.0055 -0.4217 0.0033 0.3635 0.0098 0.0235 -0.0206 0.0124 -0.0124 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 -0.6956 0.0306 0.0000 0.4186 -0.0184 0.0000 -0.4039 -0.0260 0.0437 -0.0531 0.0320 -0.0232 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 0.6922 0.0094 -0.4253 0.0112 0.2726 -0.0079 0.0150 -0.0108 0.0105 -0.0022 0.0059 ( 64.82%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0207 0.0081 -0.0058 103. (0.00461) 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 0.0081 0.0144 0.8120 0.0020 0.2736 -0.0079 0.0045 0.0031 -0.0147 0.0144 0.0058 ( 64.83%) -0.8052* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0041 -0.0219 -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 -0.0824 0.0177 -0.0449 0.0098 -0.8473 -0.0075 -0.0020 -0.0078 -0.0043 -0.0012 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 0.0226 105. (0.02230) 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 0.7158 -0.0056 0.3961 -0.0031 -0.3636 -0.0098 0.0225 -0.0210 -0.0116 0.0141 -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 -0.7103 0.0312 0.0000 -0.3931 0.0173 0.0000 0.4039 0.0260 0.0419 -0.0543 -0.0300 0.0263 -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 -0.7145 0.0050 -0.3868 -0.0137 0.2722 -0.0079 -0.0094 0.0144 0.0041 -0.0118 0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0174 0.0139 -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 -0.6990 0.0055 0.4131 0.0135 -0.2738 0.0079 -0.0103 0.0143 -0.0046 0.0111 -0.0058 ( 64.83%) -0.8052* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0169 -0.0145 0.0058 108. (0.01010) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0027 -0.0004 0.0939 -0.0202 -0.8473 -0.0075 -0.0001 0.0002 0.0089 0.0023 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0019 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 0.0148 -0.0001 0.8179 -0.0064 0.3636 0.0098 -0.0010 -0.0004 -0.0240 0.0265 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 -0.4117 0.0076 -0.0012 0.0000 -0.0147 0.0006 0.0000 -0.8117 0.0357 0.0000 -0.4039 -0.0260 -0.0018 -0.0011 -0.0620 0.0494 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 13 115.6 149.0 -- -- -- 61.0 329.0 3.4 8. BD ( 1) C 5 - S 13 115.6 29.0 -- -- -- 61.0 209.0 3.4 12. BD ( 1) C 9 - S 13 115.6 269.0 -- -- -- 61.0 89.0 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 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 90. RY*( 3) S 13 0.65 1.43 0.027 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 0.63 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 /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 / 89. RY*( 2) S 13 0.61 1.43 0.026 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 0.58 1.43 0.026 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) 2. BD ( 1) C 1 - H 3 1.98722 -0.72256 105(v),90(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),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72256 101(v),90(v) 6. BD ( 1) C 5 - H 7 1.98722 -0.72256 109(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72707 8. BD ( 1) C 5 - S 13 1.98631 -0.82997 106(v),99(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72256 105(v),89(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72255 101(v),89(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72708 12. BD ( 1) C 9 - S 13 1.98632 -0.83006 103(v),98(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30647 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30647 105(g),58(v),54(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30644 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),100(v),104(v) 22. RY*( 1) C 1 0.00237 0.91160 23. RY*( 2) C 1 0.00088 0.76705 24. RY*( 3) C 1 0.00042 0.69090 25. RY*( 4) C 1 0.00013 1.53309 26. RY*( 5) C 1 0.00005 1.37099 27. RY*( 6) C 1 0.00000 1.78822 28. RY*( 7) C 1 0.00001 1.76587 29. RY*( 8) C 1 0.00000 1.93858 30. RY*( 9) C 1 0.00000 3.99300 31. RY*( 10) C 1 0.00001 1.57459 32. RY*( 1) H 2 0.00060 0.51077 33. RY*( 2) H 2 0.00005 2.07673 34. RY*( 3) H 2 0.00004 2.09422 35. RY*( 4) H 2 0.00001 2.76138 36. RY*( 1) H 3 0.00061 0.51088 37. RY*( 2) H 3 0.00005 2.11264 38. RY*( 3) H 3 0.00004 2.05829 39. RY*( 4) H 3 0.00001 2.76137 40. RY*( 1) H 4 0.00145 0.48442 41. RY*( 2) H 4 0.00004 2.09907 42. RY*( 3) H 4 0.00004 2.10910 43. RY*( 4) H 4 0.00000 2.74937 44. RY*( 1) C 5 0.00237 0.91164 45. RY*( 2) C 5 0.00088 0.76710 46. RY*( 3) C 5 0.00042 0.69077 47. RY*( 4) C 5 0.00013 1.53314 48. RY*( 5) C 5 0.00005 1.37107 49. RY*( 6) C 5 0.00001 1.78666 50. RY*( 7) C 5 0.00001 1.76921 51. RY*( 8) C 5 0.00000 1.94336 52. RY*( 9) C 5 0.00000 3.99299 53. RY*( 10) C 5 0.00001 1.56791 54. RY*( 1) H 6 0.00061 0.51085 55. RY*( 2) H 6 0.00005 2.11345 56. RY*( 3) H 6 0.00004 2.05746 57. RY*( 4) H 6 0.00001 2.76136 58. RY*( 1) H 7 0.00060 0.51077 59. RY*( 2) H 7 0.00005 2.07676 60. RY*( 3) H 7 0.00004 2.09421 61. RY*( 4) H 7 0.00001 2.76138 62. RY*( 1) H 8 0.00145 0.48445 63. RY*( 2) H 8 0.00005 2.09845 64. RY*( 3) H 8 0.00004 2.10974 65. RY*( 4) H 8 0.00000 2.74935 66. RY*( 1) C 9 0.00237 0.91168 67. RY*( 2) C 9 0.00088 0.76720 68. RY*( 3) C 9 0.00042 0.69087 69. RY*( 4) C 9 0.00013 1.53326 70. RY*( 5) C 9 0.00005 1.37117 71. RY*( 6) C 9 0.00002 1.56566 72. RY*( 7) C 9 0.00000 2.13816 73. RY*( 8) C 9 0.00000 3.99273 74. RY*( 9) C 9 0.00000 1.52126 75. RY*( 10) C 9 0.00001 1.84213 76. RY*( 1) H 10 0.00060 0.51079 77. RY*( 2) H 10 0.00005 2.07655 78. RY*( 3) H 10 0.00004 2.09440 79. RY*( 4) H 10 0.00001 2.76135 80. RY*( 1) H 11 0.00060 0.51075 81. RY*( 2) H 11 0.00005 2.07671 82. RY*( 3) H 11 0.00004 2.09436 83. RY*( 4) H 11 0.00001 2.76140 84. RY*( 1) H 12 0.00145 0.48439 85. RY*( 2) H 12 0.00005 2.09394 86. RY*( 3) H 12 0.00003 2.11424 87. RY*( 4) H 12 0.00000 2.74963 88. RY*( 1) S 13 0.00672 0.32861 89. RY*( 2) S 13 0.00450 0.70720 90. RY*( 3) S 13 0.00450 0.70718 91. RY*( 4) S 13 0.00137 0.78728 92. RY*( 5) S 13 0.00137 0.78727 93. RY*( 6) S 13 0.00075 0.66101 94. RY*( 7) S 13 0.00012 0.18385 95. RY*( 8) S 13 0.00012 0.18381 96. RY*( 9) S 13 0.00000 3.66839 97. RY*( 10) S 13 0.00000 0.56709 98. BD*( 1) C 1 - H 2 0.00460 0.26957 99. BD*( 1) C 1 - H 3 0.00460 0.26957 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 0.26957 103. BD*( 1) C 5 - H 7 0.00461 0.26958 104. BD*( 1) C 5 - H 8 0.01010 0.26302 105. BD*( 1) C 5 - S 13 0.02230 -0.06545 106. BD*( 1) C 9 - H 10 0.00461 0.26954 107. BD*( 1) C 9 - H 11 0.00461 0.26957 108. BD*( 1) C 9 - H 12 0.01010 0.26313 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 _energy_HCP\\1,1\C,0,5.00145823,1.31320138,1.42401733\H,0,4.65120686,2 .34700885,1.43516163\H,0,4.65519153,0.80271433,2.3245866\H,0,6.0887031 6,1.26751905,1.33993058\C,0,4.9986406,1.31500877,-1.42389868\H,0,4.650 7999,0.80550787,-2.32442079\H,0,4.648167,2.34875975,-1.43318775\H,0,6. 08605172,1.26943325,-1.34188961\C,0,5.00349096,-1.15211774,-0.00151129 \H,0,4.65796357,-1.67838928,0.89023256\H,0,4.65420306,-1.67820835,-0.8 918935\H,0,6.09054348,-1.05500501,-0.00378506\S,0,4.2144558,0.490875,0 .00030866\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.6832784\RMSD=4.4 60e-09\Dipole=0.3796999,0.000522,-0.0003737\Quadrupole=-3.8401084,1.92 01712,1.9199372,-0.0082588,0.0057909,-0.0001184\PG=C01 [X(C3H9S1)]\\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 58.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:45:47 2012.