Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86676/Gau-14520.inp" -scrdir="/home/scan-user-1/run/86676/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14521. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367399.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=1,40=1/1,7; 99/5=1,9=1/99; ----------- S(CH3)3 nbo ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.49671 0.62068 0.0001 C 0.29055 1.44264 1.42377 H -0.06093 2.47601 1.43628 H -0.05419 0.93099 2.32425 H 1.37773 1.39832 1.33848 C 0.28824 1.44431 -1.42388 H -0.05788 0.93363 -2.32439 H -0.06336 2.47765 -1.43468 H 1.37556 1.39998 -1.34038 C 0.29158 -1.02253 -0.00153 H -0.05524 -1.54916 0.88949 H -0.05685 -1.54813 -0.89253 H 1.37864 -0.92583 -0.00247 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.496711 0.620680 0.000101 2 6 0 0.290553 1.442642 1.423766 3 1 0 -0.060927 2.476009 1.436276 4 1 0 -0.054185 0.930989 2.324250 5 1 0 1.377732 1.398315 1.338485 6 6 0 0.288236 1.444306 -1.423881 7 1 0 -0.057881 0.933627 -2.324389 8 1 0 -0.063360 2.477653 -1.434683 9 1 0 1.375555 1.399979 -1.340376 10 6 0 0.291578 -1.022527 -0.001531 11 1 0 -0.055236 -1.549156 0.889492 12 1 0 -0.056852 -1.548135 -0.892527 13 1 0 1.378638 -0.925826 -0.002465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822698 0.000000 3 H 2.386368 1.091578 0.000000 4 H 2.386166 1.091560 1.782029 0.000000 5 H 2.430951 1.091419 1.800202 1.800142 0.000000 6 C 1.822697 2.847649 3.060527 3.798582 2.969812 7 H 2.386160 3.798575 4.064671 4.648640 3.961510 8 H 2.386367 3.060594 2.870961 4.064705 3.306384 9 H 2.430960 2.969770 3.306225 3.961514 2.678862 10 C 1.822507 2.847549 3.798856 3.056965 2.972516 11 H 2.386233 3.058738 4.062138 2.865249 3.307957 12 H 2.386215 3.798770 4.649417 4.061246 3.964469 13 H 2.430765 2.971146 3.964191 3.303687 2.683241 6 7 8 9 10 6 C 0.000000 7 H 1.091560 0.000000 8 H 1.091578 1.782028 0.000000 9 H 1.091422 1.800140 1.800209 0.000000 10 C 2.847517 3.056849 3.798837 2.972549 0.000000 11 H 3.798748 4.061188 4.649414 3.964451 1.091577 12 H 3.058779 2.865200 4.062136 3.308132 1.091577 13 H 2.971015 3.303404 3.964124 2.683167 1.091353 11 12 13 11 H 0.000000 12 H 1.782020 0.000000 13 H 1.800034 1.800030 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000003 0.000047 -0.521323 2 6 0 1.511065 -0.647889 0.265506 3 1 0 1.644861 -1.672941 -0.085080 4 1 0 2.344830 -0.034146 -0.080410 5 1 0 1.421923 -0.612858 1.352714 6 6 0 -1.316597 -0.984688 0.265499 7 1 0 -2.271192 -0.583874 -0.080335 8 1 0 -1.205954 -2.012463 -0.085184 9 1 0 -1.238126 -0.929792 1.352711 10 6 0 -0.194457 1.632402 0.265527 11 1 0 0.628150 2.259902 -0.082470 12 1 0 -1.141365 2.049158 -0.082640 13 1 0 -0.183241 1.537312 1.352672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076119 5.9071229 3.6669198 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9446533251 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960550. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683259032 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66857 -0.66215 -0.66213 Alpha occ. eigenvalues -- -0.62223 -0.62219 -0.60267 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17630 -0.17622 -0.13429 -0.09931 -0.05814 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02783 -0.02766 -0.00512 Alpha virt. eigenvalues -- -0.00470 0.01358 0.16086 0.17612 0.17616 Alpha virt. eigenvalues -- 0.23365 0.23373 0.25280 0.37269 0.39639 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48785 0.48813 0.56393 Alpha virt. eigenvalues -- 0.58604 0.59283 0.59327 0.65038 0.65042 Alpha virt. eigenvalues -- 0.65521 0.66933 0.71065 0.71081 0.71727 Alpha virt. eigenvalues -- 0.71743 0.71839 0.80387 0.80393 1.09257 Alpha virt. eigenvalues -- 1.10798 1.10810 1.21621 1.24091 1.24097 Alpha virt. eigenvalues -- 1.31728 1.31729 1.39908 1.74936 1.81879 Alpha virt. eigenvalues -- 1.81888 1.82563 1.82573 1.84399 1.84406 Alpha virt. eigenvalues -- 1.87303 1.87313 1.89734 1.91314 1.91320 Alpha virt. eigenvalues -- 2.15003 2.15004 2.15224 2.15339 2.16385 Alpha virt. eigenvalues -- 2.16390 2.38466 2.42215 2.42234 2.59520 Alpha virt. eigenvalues -- 2.59530 2.62139 2.63295 2.63886 2.63888 Alpha virt. eigenvalues -- 2.93732 2.99013 2.99016 3.18693 3.20239 Alpha virt. eigenvalues -- 3.20246 3.21844 3.22616 3.22622 3.70238 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23996 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41825 -8.22561 1 1 S 1S 0.99611 0.00000 -0.00001 -0.00001 -0.27968 2 2S 0.01483 -0.00002 -0.00018 -0.00018 1.02268 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 5 2PZ 0.00010 0.00000 0.00001 0.00001 0.00934 6 3S -0.02439 -0.00006 -0.00052 -0.00051 0.08141 7 3PX 0.00000 -0.00044 0.00009 -0.00004 0.00000 8 3PY 0.00000 -0.00009 -0.00031 0.00032 0.00000 9 3PZ -0.00015 0.00001 0.00005 0.00005 0.00207 10 4S 0.00402 0.00082 0.00739 0.00735 -0.03452 11 4PX 0.00000 -0.00166 0.00032 -0.00014 0.00000 12 4PY 0.00000 -0.00032 -0.00115 0.00120 0.00000 13 4PZ 0.00060 0.00031 0.00280 0.00278 -0.00958 14 5XX 0.00845 -0.00003 -0.00021 -0.00025 -0.01662 15 5YY 0.00845 -0.00002 -0.00026 -0.00021 -0.01662 16 5ZZ 0.00845 -0.00004 -0.00036 -0.00036 -0.01692 17 5XY 0.00000 0.00004 0.00000 -0.00001 0.00000 18 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 20 2 C 1S 0.00001 -0.62351 0.76387 0.11696 -0.00020 21 2S 0.00009 -0.03134 0.03849 0.00597 -0.00035 22 2PX -0.00010 0.00045 -0.00037 0.00000 0.00060 23 2PY 0.00004 -0.00012 0.00023 -0.00008 -0.00026 24 2PZ -0.00004 0.00017 -0.00020 -0.00003 0.00021 25 3S -0.00004 0.00956 -0.01300 -0.00294 0.00525 26 3PX 0.00028 -0.00086 0.00134 0.00095 -0.00408 27 3PY -0.00012 -0.00014 -0.00108 0.00015 0.00175 28 3PZ 0.00000 -0.00005 0.00048 0.00038 -0.00013 29 4XX -0.00003 0.00569 -0.00713 -0.00119 -0.00055 30 4YY 0.00003 0.00559 -0.00689 -0.00110 -0.00045 31 4ZZ 0.00003 0.00561 -0.00690 -0.00108 -0.00049 32 4XY 0.00004 -0.00008 0.00013 0.00006 0.00006 33 4XZ -0.00004 0.00008 -0.00011 -0.00003 -0.00027 34 4YZ 0.00002 -0.00003 0.00005 0.00001 0.00012 35 3 H 1S -0.00005 0.00006 -0.00011 0.00003 0.00000 36 2S -0.00023 -0.00175 0.00129 0.00065 0.00175 37 3PX 0.00002 0.00006 0.00002 -0.00004 -0.00007 38 3PY -0.00004 0.00010 -0.00015 0.00002 0.00021 39 3PZ 0.00000 0.00003 -0.00007 -0.00001 -0.00005 40 4 H 1S -0.00005 0.00011 -0.00006 -0.00003 0.00000 41 2S -0.00023 -0.00100 0.00203 -0.00018 0.00174 42 3PX 0.00004 -0.00011 0.00004 0.00005 -0.00020 43 3PY 0.00001 -0.00009 0.00012 -0.00002 -0.00009 44 3PZ 0.00000 0.00004 -0.00005 -0.00003 -0.00005 45 5 H 1S -0.00003 0.00004 -0.00004 0.00001 -0.00028 46 2S -0.00017 -0.00175 0.00161 -0.00015 0.00123 47 3PX 0.00003 0.00008 0.00000 0.00003 -0.00018 48 3PY -0.00001 0.00001 0.00004 -0.00006 0.00008 49 3PZ 0.00004 -0.00008 0.00014 0.00005 -0.00021 50 6 C 1S 0.00001 0.77264 0.61341 0.11272 -0.00020 51 2S 0.00009 0.03886 0.03093 0.00575 -0.00035 52 2PX 0.00008 0.00046 0.00021 0.00002 -0.00053 53 2PY 0.00006 0.00028 0.00026 -0.00008 -0.00039 54 2PZ -0.00004 -0.00021 -0.00016 -0.00002 0.00021 55 3S -0.00004 -0.01213 -0.01066 -0.00287 0.00525 56 3PX -0.00024 -0.00108 -0.00084 -0.00095 0.00355 57 3PY -0.00018 -0.00035 -0.00132 -0.00007 0.00266 58 3PZ 0.00000 0.00016 0.00046 0.00038 -0.00013 59 4XX -0.00001 -0.00704 -0.00569 -0.00112 -0.00052 60 4YY 0.00001 -0.00698 -0.00560 -0.00109 -0.00048 61 4ZZ 0.00003 -0.00696 -0.00555 -0.00104 -0.00049 62 4XY -0.00005 -0.00013 -0.00015 -0.00008 -0.00008 63 4XZ 0.00003 0.00009 0.00008 0.00003 0.00024 64 4YZ 0.00002 0.00006 0.00007 0.00002 0.00018 65 7 H 1S -0.00005 -0.00012 -0.00003 -0.00003 0.00000 66 2S -0.00023 0.00141 0.00177 -0.00018 0.00174 67 3PX -0.00004 -0.00014 -0.00003 -0.00004 0.00022 68 3PY 0.00001 0.00008 0.00009 -0.00003 -0.00004 69 3PZ 0.00000 -0.00005 -0.00003 -0.00003 -0.00005 70 8 H 1S -0.00005 -0.00008 -0.00010 0.00003 0.00000 71 2S -0.00023 0.00199 0.00088 0.00064 0.00175 72 3PX -0.00001 0.00009 0.00000 0.00003 0.00002 73 3PY -0.00004 -0.00011 -0.00013 0.00003 0.00022 74 3PZ 0.00000 -0.00004 -0.00006 -0.00001 -0.00005 75 9 H 1S -0.00003 -0.00005 -0.00003 0.00001 -0.00028 76 2S -0.00017 0.00205 0.00120 -0.00016 0.00123 77 3PX -0.00002 0.00007 -0.00003 -0.00001 0.00016 78 3PY -0.00002 0.00002 0.00004 -0.00006 0.00012 79 3PZ 0.00004 0.00011 0.00011 0.00004 -0.00021 80 10 C 1S 0.00001 -0.01446 -0.16179 0.97957 -0.00020 81 2S 0.00009 -0.00072 -0.00805 0.04934 -0.00035 82 2PX 0.00001 0.00012 -0.00004 0.00007 -0.00008 83 2PY -0.00010 0.00004 0.00023 -0.00058 0.00065 84 2PZ -0.00004 0.00000 0.00005 -0.00026 0.00021 85 3S -0.00004 0.00010 0.00138 -0.01634 0.00525 86 3PX -0.00004 -0.00083 0.00003 -0.00023 0.00052 87 3PY 0.00030 -0.00004 0.00046 0.00192 -0.00440 88 3PZ 0.00000 0.00004 0.00034 0.00051 -0.00013 89 4XX 0.00004 0.00013 0.00141 -0.00878 -0.00043 90 4YY -0.00004 0.00012 0.00135 -0.00915 -0.00057 91 4ZZ 0.00003 0.00013 0.00143 -0.00884 -0.00049 92 4XY 0.00001 -0.00001 0.00001 0.00005 0.00002 93 4XZ 0.00000 0.00000 0.00000 0.00002 0.00004 94 4YZ -0.00004 0.00000 0.00000 -0.00015 -0.00030 95 11 H 1S -0.00005 0.00005 0.00003 -0.00012 0.00000 96 2S -0.00023 0.00063 -0.00045 0.00213 0.00174 97 3PX 0.00002 0.00000 -0.00005 0.00016 -0.00014 98 3PY 0.00003 -0.00008 0.00000 0.00006 -0.00017 99 3PZ 0.00000 0.00002 0.00000 -0.00007 -0.00005 100 12 H 1S -0.00005 -0.00005 0.00004 -0.00011 0.00000 101 2S -0.00023 -0.00070 -0.00031 0.00214 0.00174 102 3PX -0.00003 -0.00001 0.00005 -0.00017 0.00018 103 3PY 0.00003 0.00008 -0.00001 0.00002 -0.00013 104 3PZ 0.00000 -0.00002 0.00000 -0.00007 -0.00005 105 13 H 1S -0.00003 0.00000 0.00002 -0.00005 -0.00028 106 2S -0.00017 -0.00009 -0.00091 0.00220 0.00123 107 3PX 0.00000 0.00007 -0.00002 0.00000 0.00002 108 3PY 0.00003 0.00002 0.00007 -0.00003 -0.00020 109 3PZ 0.00004 0.00000 0.00001 0.00017 -0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92093 1 1 S 1S 0.00000 0.00000 0.00279 0.06031 -0.00001 2 2S 0.00000 0.00000 -0.01040 -0.27360 0.00002 3 2PX 0.14777 0.97952 -0.00003 0.00000 0.02383 4 2PY 0.97952 -0.14777 -0.00021 -0.00002 -0.08053 5 2PZ 0.00021 0.00000 0.99108 -0.04218 0.00000 6 3S 0.00000 0.00000 0.00102 0.55701 -0.00005 7 3PX 0.00478 0.03168 0.00000 -0.00001 -0.05666 8 3PY 0.03168 -0.00478 -0.00001 0.00004 0.19151 9 3PZ 0.00001 0.00000 0.02984 0.10053 0.00001 10 4S 0.00001 0.00000 0.00077 0.13487 -0.00003 11 4PX -0.00143 -0.00949 0.00000 0.00000 -0.00033 12 4PY -0.00949 0.00143 0.00000 0.00000 0.00110 13 4PZ 0.00000 0.00000 -0.00845 0.00818 -0.00001 14 5XX -0.00063 0.00035 -0.00022 0.00665 -0.02269 15 5YY 0.00063 -0.00035 -0.00022 0.00666 0.02269 16 5ZZ 0.00000 0.00000 0.00078 -0.01053 0.00000 17 5XY -0.00040 -0.00072 0.00000 0.00000 -0.00179 18 5XZ 0.00023 0.00150 0.00000 0.00000 -0.00865 19 5YZ 0.00150 -0.00023 0.00000 0.00001 0.02925 20 2 C 1S -0.00002 0.00009 0.00000 -0.07438 0.10457 21 2S -0.00046 0.00175 0.00056 0.14044 -0.20274 22 2PX -0.00029 0.00078 0.00041 -0.05436 0.00926 23 2PY -0.00011 -0.00039 -0.00018 0.02332 0.01319 24 2PZ -0.00015 0.00057 0.00006 -0.02361 0.00934 25 3S 0.00111 -0.00428 -0.00102 0.11993 -0.20666 26 3PX -0.00029 0.00090 0.00066 -0.01404 0.01534 27 3PY -0.00002 -0.00042 -0.00029 0.00602 0.00088 28 3PZ -0.00008 0.00030 -0.00010 -0.00771 0.00601 29 4XX 0.00044 -0.00091 -0.00068 0.00342 0.00241 30 4YY -0.00017 -0.00012 -0.00001 -0.00369 0.00541 31 4ZZ 0.00007 -0.00026 0.00007 -0.00358 0.00394 32 4XY 0.00007 0.00060 0.00041 -0.00432 -0.00040 33 4XZ 0.00034 -0.00080 -0.00002 0.00504 -0.00163 34 4YZ 0.00019 0.00043 0.00001 -0.00216 0.00013 35 3 H 1S -0.00002 0.00024 0.00010 0.03586 -0.07690 36 2S -0.00167 0.00168 -0.00014 0.00089 -0.02089 37 3PX 0.00030 -0.00025 -0.00005 -0.00152 0.00176 38 3PY -0.00014 0.00014 -0.00002 0.00413 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0.00000 0.00000 106 107 108 109 106 2S 0.10208 107 3PX 0.00000 0.00011 108 3PY 0.00000 0.00000 0.00013 109 3PZ 0.00000 0.00000 0.00000 0.00051 Gross orbital populations: 1 1 1 S 1S 1.99862 2 2S 1.98932 3 2PX 1.98803 4 2PY 1.98803 5 2PZ 1.99106 6 3S 1.43319 7 3PX 0.90912 8 3PY 0.90909 9 3PZ 1.18084 10 4S 0.35918 11 4PX 0.11341 12 4PY 0.11339 13 4PZ 0.38368 14 5XX 0.01476 15 5YY 0.01476 16 5ZZ -0.01922 17 5XY 0.02888 18 5XZ 0.02341 19 5YZ 0.02342 20 2 C 1S 1.99203 21 2S 0.69063 22 2PX 0.62951 23 2PY 0.73656 24 2PZ 0.72596 25 3S 0.71236 26 3PX 0.27393 27 3PY 0.37541 28 3PZ 0.35856 29 4XX -0.00639 30 4YY -0.00810 31 4ZZ -0.00668 32 4XY 0.00554 33 4XZ 0.00489 34 4YZ 0.00387 35 3 H 1S 0.51494 36 2S 0.25536 37 3PX 0.00229 38 3PY 0.00755 39 3PZ 0.00262 40 4 H 1S 0.51496 41 2S 0.25545 42 3PX 0.00603 43 3PY 0.00383 44 3PZ 0.00260 45 5 H 1S 0.51818 46 2S 0.26814 47 3PX 0.00200 48 3PY 0.00209 49 3PZ 0.00821 50 6 C 1S 1.99203 51 2S 0.69064 52 2PX 0.66107 53 2PY 0.70500 54 2PZ 0.72596 55 3S 0.71235 56 3PX 0.30381 57 3PY 0.34549 58 3PZ 0.35855 59 4XX -0.00708 60 4YY -0.00779 61 4ZZ -0.00668 62 4XY 0.00592 63 4XZ 0.00457 64 4YZ 0.00418 65 7 H 1S 0.51496 66 2S 0.25546 67 3PX 0.00709 68 3PY 0.00277 69 3PZ 0.00260 70 8 H 1S 0.51495 71 2S 0.25536 72 3PX 0.00213 73 3PY 0.00771 74 3PZ 0.00262 75 9 H 1S 0.51818 76 2S 0.26814 77 3PX 0.00203 78 3PY 0.00206 79 3PZ 0.00821 80 10 C 1S 1.99203 81 2S 0.69062 82 2PX 0.75845 83 2PY 0.60769 84 2PZ 0.72602 85 3S 0.71231 86 3PX 0.39614 87 3PY 0.25319 88 3PZ 0.35855 89 4XX -0.00820 90 4YY -0.00580 91 4ZZ -0.00668 92 4XY 0.00506 93 4XZ 0.00364 94 4YZ 0.00511 95 11 H 1S 0.51495 96 2S 0.25542 97 3PX 0.00540 98 3PY 0.00445 99 3PZ 0.00261 100 12 H 1S 0.51495 101 2S 0.25542 102 3PX 0.00661 103 3PY 0.00324 104 3PZ 0.00261 105 13 H 1S 0.51820 106 2S 0.26810 107 3PX 0.00211 108 3PY 0.00198 109 3PZ 0.00821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971305 0.250611 -0.030583 -0.030579 -0.032228 0.250609 2 C 0.250611 5.162925 0.381903 0.381878 0.376166 -0.030108 3 H -0.030583 0.381903 0.461996 -0.014800 -0.018447 -0.000558 4 H -0.030579 0.381878 -0.014800 0.462122 -0.018439 0.002099 5 H -0.032228 0.376166 -0.018447 -0.018439 0.492260 -0.004125 6 C 0.250609 -0.030108 -0.000558 0.002099 -0.004125 5.162875 7 H -0.030581 0.002100 0.000000 -0.000053 0.000006 0.381878 8 H -0.030585 -0.000557 0.001478 0.000000 -0.000283 0.381904 9 H -0.032224 -0.004125 -0.000283 0.000006 0.004053 0.376166 10 C 0.250615 -0.030138 0.002099 -0.000582 -0.004089 -0.030131 11 H -0.030572 -0.000576 0.000001 0.001500 -0.000282 0.002099 12 H -0.030573 0.002099 -0.000052 0.000001 0.000004 -0.000577 13 H -0.032243 -0.004098 0.000005 -0.000283 0.004020 -0.004100 7 8 9 10 11 12 1 S -0.030581 -0.030585 -0.032224 0.250615 -0.030572 -0.030573 2 C 0.002100 -0.000557 -0.004125 -0.030138 -0.000576 0.002099 3 H 0.000000 0.001478 -0.000283 0.002099 0.000001 -0.000052 4 H -0.000053 0.000000 0.000006 -0.000582 0.001500 0.000001 5 H 0.000006 -0.000283 0.004053 -0.004089 -0.000282 0.000004 6 C 0.381878 0.381904 0.376166 -0.030131 0.002099 -0.000577 7 H 0.462140 -0.014804 -0.018439 -0.000583 0.000001 0.001500 8 H -0.014804 0.462013 -0.018448 0.002099 -0.000052 0.000001 9 H -0.018439 -0.018448 0.492265 -0.004090 0.000004 -0.000282 10 C -0.000583 0.002099 -0.004090 5.162964 0.381894 0.381893 11 H 0.000001 -0.000052 0.000004 0.381894 0.462063 -0.014798 12 H 0.001500 0.000001 -0.000282 0.381893 -0.014798 0.462060 13 H -0.000284 0.000005 0.004021 0.376173 -0.018447 -0.018447 13 1 S -0.032243 2 C -0.004098 3 H 0.000005 4 H -0.000283 5 H 0.004020 6 C -0.004100 7 H -0.000284 8 H 0.000005 9 H 0.004021 10 C 0.376173 11 H -0.018447 12 H -0.018447 13 H 0.492283 Mulliken charges: 1 1 S 0.557029 2 C -0.488078 3 H 0.217241 4 H 0.217129 5 H 0.201382 6 C -0.488033 7 H 0.217117 8 H 0.217229 9 H 0.201375 10 C -0.488124 11 H 0.217166 12 H 0.217171 13 H 0.201396 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557029 2 C 0.147673 6 C 0.147688 10 C 0.147609 Electronic spatial extent (au): = 413.9301 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.9649 Tot= 0.9649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8902 YY= -22.8908 ZZ= -30.6374 XY= 0.0000 XZ= -0.0002 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 2.5820 ZZ= -5.1646 XY= 0.0000 XZ= -0.0002 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0473 YYY= 2.8297 ZZZ= 5.4611 XYY= -1.0482 XXY= -2.8176 XXZ= -0.7805 XZZ= 0.0014 YZZ= -0.0127 YYZ= -0.7925 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2016 YYYY= -194.1966 ZZZZ= -76.4030 XXXY= -0.0117 XXXZ= 0.8943 YYYX= 0.0131 YYYZ= 2.4422 ZZZX= 0.0014 ZZZY= -0.0148 XXYY= -64.7007 XXZZ= -50.5416 YYZZ= -50.5002 XXYZ= -2.4091 YYXZ= -0.8983 ZZXY= -0.0048 N-N= 1.859446533251D+02 E-N=-1.583513425010D+03 KE= 5.151296524187D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167081 120.978255 2 O -10.418273 15.883048 3 O -10.418269 15.882904 4 O -10.418248 15.882899 5 O -8.225610 18.498355 6 O -6.188214 17.505055 7 O -6.188212 17.505056 8 O -6.182101 17.520700 9 O -1.069082 1.909438 10 O -0.920927 1.421241 11 O -0.920918 1.421167 12 O -0.812081 1.816982 13 O -0.668573 1.045082 14 O -0.662152 1.229498 15 O -0.662127 1.229929 16 O -0.622234 1.050733 17 O -0.622191 1.050971 18 O -0.602673 1.076967 19 O -0.580642 1.397816 20 O -0.580613 1.398086 21 O -0.515130 1.860647 22 V -0.176302 1.785944 23 V -0.176225 1.786200 24 V -0.134285 2.057457 25 V -0.099307 1.259988 26 V -0.058137 0.834059 27 V -0.058053 0.837437 28 V -0.057528 0.913022 29 V -0.027831 1.093462 30 V -0.027661 1.094562 31 V -0.005123 1.015467 32 V -0.004700 1.017855 33 V 0.013577 1.038302 34 V 0.160855 2.140442 35 V 0.176123 2.096181 36 V 0.176162 2.096598 37 V 0.233649 1.721716 38 V 0.233732 1.721833 39 V 0.252801 1.742009 40 V 0.372686 2.079896 41 V 0.396394 1.912979 42 V 0.396443 1.912769 43 V 0.455463 1.831582 44 V 0.487846 1.887436 45 V 0.488127 1.886987 46 V 0.563926 2.278588 47 V 0.586042 1.814482 48 V 0.592834 2.122505 49 V 0.593273 2.123333 50 V 0.650375 2.430404 51 V 0.650419 2.429510 52 V 0.655209 2.418265 53 V 0.669332 2.430729 54 V 0.710653 2.497484 55 V 0.710809 2.499963 56 V 0.717270 2.478428 57 V 0.717428 2.481311 58 V 0.718390 2.508339 59 V 0.803871 2.776215 60 V 0.803935 2.776240 61 V 1.092570 2.266707 62 V 1.107985 2.319013 63 V 1.108104 2.319296 64 V 1.216212 2.475714 65 V 1.240910 2.512752 66 V 1.240972 2.512811 67 V 1.317282 2.585781 68 V 1.317286 2.585691 69 V 1.399080 2.682267 70 V 1.749364 3.571314 71 V 1.818791 2.882270 72 V 1.818882 2.881758 73 V 1.825631 3.154406 74 V 1.825725 2.832376 75 V 1.843992 3.127065 76 V 1.844065 3.127047 77 V 1.873033 3.216638 78 V 1.873130 3.216898 79 V 1.897342 3.267708 80 V 1.913138 3.547737 81 V 1.913204 3.548401 82 V 2.150025 3.284908 83 V 2.150043 3.284910 84 V 2.152237 3.250639 85 V 2.153391 3.310179 86 V 2.163848 3.353483 87 V 2.163901 3.353569 88 V 2.384665 3.474217 89 V 2.422145 3.506679 90 V 2.422337 3.506893 91 V 2.595197 3.785767 92 V 2.595297 3.785876 93 V 2.621385 3.804569 94 V 2.632953 3.774066 95 V 2.638862 3.793465 96 V 2.638880 3.793524 97 V 2.937317 5.040742 98 V 2.990130 4.939190 99 V 2.990156 4.939246 100 V 3.186929 5.071951 101 V 3.202392 5.067536 102 V 3.202464 5.067476 103 V 3.218443 5.054100 104 V 3.226158 5.083278 105 V 3.226223 5.083379 106 V 3.702380 12.397068 107 V 4.206413 10.207308 108 V 4.239949 9.992128 109 V 4.239960 9.992090 Total kinetic energy from orbitals= 5.151296524187D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: S(CH3)3 nbo Storage needed: 36272 in NPA, 48039 in NBO (1703935025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.28723 2 S 1 S Cor( 2S) 1.99923 -8.86852 3 S 1 S Val( 3S) 1.54957 -0.91683 4 S 1 S Ryd( 4S) 0.00228 0.67080 5 S 1 S Ryd( 5S) 0.00001 3.65485 6 S 1 px Cor( 2p) 1.99989 -6.18072 7 S 1 px Val( 3p) 0.96896 -0.39979 8 S 1 px Ryd( 4p) 0.00200 0.19079 9 S 1 py Cor( 2p) 1.99989 -6.18072 10 S 1 py Val( 3p) 0.96890 -0.39978 11 S 1 py Ryd( 4p) 0.00201 0.19072 12 S 1 pz Cor( 2p) 1.99993 -6.17629 13 S 1 pz Val( 3p) 1.55196 -0.45671 14 S 1 pz Ryd( 4p) 0.00718 0.19703 15 S 1 dxy Ryd( 3d) 0.00721 0.76520 16 S 1 dxz Ryd( 3d) 0.00688 0.74515 17 S 1 dyz Ryd( 3d) 0.00688 0.74537 18 S 1 dx2y2 Ryd( 3d) 0.00721 0.76517 19 S 1 dz2 Ryd( 3d) 0.00309 0.69966 20 C 2 S Cor( 1S) 1.99943 -10.30669 21 C 2 S Val( 2S) 1.21219 -0.55115 22 C 2 S Ryd( 3S) 0.00152 0.95246 23 C 2 S Ryd( 4S) 0.00002 4.06513 24 C 2 px Val( 2p) 1.09472 -0.34848 25 C 2 px Ryd( 3p) 0.00188 0.44145 26 C 2 py Val( 2p) 1.27788 -0.32995 27 C 2 py Ryd( 3p) 0.00098 0.46340 28 C 2 pz Val( 2p) 1.25242 -0.32723 29 C 2 pz Ryd( 3p) 0.00068 0.42901 30 C 2 dxy Ryd( 3d) 0.00075 1.99182 31 C 2 dxz Ryd( 3d) 0.00092 1.83791 32 C 2 dyz Ryd( 3d) 0.00063 1.91500 33 C 2 dx2y2 Ryd( 3d) 0.00072 1.99663 34 C 2 dz2 Ryd( 3d) 0.00077 2.25667 35 H 3 S Val( 1S) 0.70156 -0.09027 36 H 3 S Ryd( 2S) 0.00058 0.44956 37 H 3 px Ryd( 2p) 0.00008 2.09904 38 H 3 py Ryd( 2p) 0.00034 2.73126 39 H 3 pz Ryd( 2p) 0.00008 2.16857 40 H 4 S Val( 1S) 0.70163 -0.09037 41 H 4 S Ryd( 2S) 0.00058 0.44966 42 H 4 px Ryd( 2p) 0.00029 2.50117 43 H 4 py Ryd( 2p) 0.00013 2.33086 44 H 4 pz Ryd( 2p) 0.00008 2.16661 45 H 5 S Val( 1S) 0.71953 -0.10102 46 H 5 S Ryd( 2S) 0.00141 0.45791 47 H 5 px Ryd( 2p) 0.00007 2.07877 48 H 5 py Ryd( 2p) 0.00004 2.10768 49 H 5 pz Ryd( 2p) 0.00038 2.80425 50 C 6 S Cor( 1S) 1.99943 -10.30669 51 C 6 S Val( 2S) 1.21219 -0.55115 52 C 6 S Ryd( 3S) 0.00152 0.95246 53 C 6 S Ryd( 4S) 0.00002 4.06514 54 C 6 px Val( 2p) 1.14870 -0.34301 55 C 6 px Ryd( 3p) 0.00161 0.44790 56 C 6 py Val( 2p) 1.22388 -0.33541 57 C 6 py Ryd( 3p) 0.00124 0.45697 58 C 6 pz Val( 2p) 1.25242 -0.32723 59 C 6 pz Ryd( 3p) 0.00068 0.42901 60 C 6 dxy Ryd( 3d) 0.00101 1.92599 61 C 6 dxz Ryd( 3d) 0.00083 1.85985 62 C 6 dyz Ryd( 3d) 0.00072 1.89306 63 C 6 dx2y2 Ryd( 3d) 0.00047 2.06245 64 C 6 dz2 Ryd( 3d) 0.00077 2.25666 65 H 7 S Val( 1S) 0.70163 -0.09037 66 H 7 S Ryd( 2S) 0.00058 0.44966 67 H 7 px Ryd( 2p) 0.00034 2.63509 68 H 7 py Ryd( 2p) 0.00008 2.19697 69 H 7 pz Ryd( 2p) 0.00008 2.16657 70 H 8 S Val( 1S) 0.70156 -0.09027 71 H 8 S Ryd( 2S) 0.00058 0.44956 72 H 8 px Ryd( 2p) 0.00006 2.10125 73 H 8 py Ryd( 2p) 0.00036 2.72902 74 H 8 pz Ryd( 2p) 0.00008 2.16861 75 H 9 S Val( 1S) 0.71953 -0.10102 76 H 9 S Ryd( 2S) 0.00141 0.45791 77 H 9 px Ryd( 2p) 0.00006 2.08730 78 H 9 py Ryd( 2p) 0.00005 2.09915 79 H 9 pz Ryd( 2p) 0.00038 2.80425 80 C 10 S Cor( 1S) 1.99943 -10.30666 81 C 10 S Val( 2S) 1.21215 -0.55113 82 C 10 S Ryd( 3S) 0.00152 0.95250 83 C 10 S Ryd( 4S) 0.00002 4.06517 84 C 10 px Val( 2p) 1.31536 -0.32616 85 C 10 px Ryd( 3p) 0.00079 0.46795 86 C 10 py Val( 2p) 1.05738 -0.35229 87 C 10 py Ryd( 3p) 0.00206 0.43702 88 C 10 pz Val( 2p) 1.25248 -0.32723 89 C 10 pz Ryd( 3p) 0.00068 0.42899 90 C 10 dxy Ryd( 3d) 0.00045 2.06769 91 C 10 dxz Ryd( 3d) 0.00056 1.92943 92 C 10 dyz Ryd( 3d) 0.00098 1.82336 93 C 10 dx2y2 Ryd( 3d) 0.00102 1.92095 94 C 10 dz2 Ryd( 3d) 0.00077 2.25680 95 H 11 S Val( 1S) 0.70158 -0.09034 96 H 11 S Ryd( 2S) 0.00058 0.44966 97 H 11 px Ryd( 2p) 0.00021 2.51294 98 H 11 py Ryd( 2p) 0.00021 2.31836 99 H 11 pz Ryd( 2p) 0.00008 2.16748 100 H 12 S Val( 1S) 0.70158 -0.09034 101 H 12 S Ryd( 2S) 0.00058 0.44966 102 H 12 px Ryd( 2p) 0.00028 2.64358 103 H 12 py Ryd( 2p) 0.00014 2.18767 104 H 12 pz Ryd( 2p) 0.00008 2.16755 105 H 13 S Val( 1S) 0.71951 -0.10095 106 H 13 S Ryd( 2S) 0.00141 0.45778 107 H 13 px Ryd( 2p) 0.00003 2.11365 108 H 13 py Ryd( 2p) 0.00007 2.07292 109 H 13 pz Ryd( 2p) 0.00038 2.80437 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91690 9.99896 5.03939 0.04475 15.08310 C 2 -0.84551 1.99943 4.83722 0.00887 6.84551 H 3 0.29737 0.00000 0.70156 0.00107 0.70263 H 4 0.29730 0.00000 0.70163 0.00107 0.70270 H 5 0.27858 0.00000 0.71953 0.00189 0.72142 C 6 -0.84550 1.99943 4.83720 0.00887 6.84550 H 7 0.29729 0.00000 0.70163 0.00107 0.70271 H 8 0.29737 0.00000 0.70156 0.00107 0.70263 H 9 0.27857 0.00000 0.71953 0.00189 0.72143 C 10 -0.84565 1.99943 4.83736 0.00887 6.84565 H 11 0.29734 0.00000 0.70158 0.00107 0.70266 H 12 0.29734 0.00000 0.70158 0.00107 0.70266 H 13 0.27859 0.00000 0.71951 0.00190 0.72141 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08348 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 99.6896% of 26) Natural Minimal Basis 41.91652 ( 99.8012% of 42) Natural Rydberg Basis 0.08348 ( 0.1988% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) C 2 [core]2S( 1.21)2p( 3.63) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.72) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) C 10 [core]2S( 1.21)2p( 3.63) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83524 0.16476 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83802 ( 99.377% of 26) ================== ============================ Total Lewis 41.83524 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12486 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16476 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98631) BD ( 1) S 1 - C 2 ( 51.33%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 0.7462 -0.0328 0.0000 -0.3200 0.0141 0.0000 0.4039 0.0260 -0.0358 0.0570 -0.0244 0.0341 -0.0051 ( 48.67%) 0.6976* C 2 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.7519 0.0059 0.3223 -0.0025 -0.3637 -0.0098 -0.0192 0.0221 -0.0095 0.0183 -0.0096 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.33%) 0.7165* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 -0.6501 0.0286 0.0000 -0.4863 0.0214 0.0000 0.4038 0.0260 0.0474 -0.0497 -0.0371 0.0140 -0.0051 ( 48.67%) 0.6976* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.6552 -0.0051 0.4898 -0.0038 -0.3637 -0.0098 0.0255 -0.0192 -0.0144 0.0075 -0.0096 3. (1.98632) BD ( 1) S 1 - C 10 ( 51.33%) 0.7164* S 1 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.0960 0.0042 0.0000 0.8061 -0.0355 0.0000 0.4040 0.0260 -0.0116 -0.0073 0.0616 -0.0481 -0.0051 ( 48.67%) 0.6977* C 10 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.0968 -0.0007 -0.8122 0.0063 -0.3638 -0.0098 -0.0062 -0.0028 0.0239 -0.0258 -0.0096 4. (1.98722) BD ( 1) C 2 - H 3 ( 64.83%) 0.8052* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.0905 0.0145 -0.8065 -0.0005 -0.2749 0.0079 0.0014 0.0016 0.0150 -0.0150 -0.0058 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0063 0.0213 0.0059 5. (1.98721) BD ( 1) C 2 - H 4 ( 64.82%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6459 0.0105 0.4935 -0.0102 -0.2712 0.0079 0.0151 -0.0096 -0.0115 -0.0008 -0.0059 ( 35.18%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0198 -0.0102 0.0058 6. (1.99412) BD ( 1) C 2 - H 5 ( 64.22%) 0.8014* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0873 0.0186 0.0349 -0.0080 0.8472 0.0075 -0.0017 -0.0082 0.0034 0.0016 0.0193 ( 35.78%) 0.5981* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0017 0.0008 -0.0226 7. (1.98721) BD ( 1) C 6 - H 7 ( 64.82%) 0.8051* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7437 -0.0078 0.3281 -0.0123 -0.2711 0.0079 -0.0138 0.0120 -0.0089 0.0062 -0.0059 ( 35.18%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0216 -0.0053 0.0058 8. (1.98722) BD ( 1) C 6 - H 8 ( 64.83%) 0.8052* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0057 0.0006 0.1015 -0.0140 -0.8052 -0.0039 -0.2749 0.0079 -0.0081 -0.0051 0.0142 -0.0127 -0.0058 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0011 0.0222 0.0059 9. (1.99412) BD ( 1) C 6 - H 9 ( 64.22%) 0.8014* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0767 -0.0162 0.0544 -0.0121 0.8472 0.0075 0.0022 0.0072 0.0052 0.0007 0.0193 ( 35.78%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0015 0.0012 -0.0226 10. (1.98721) BD ( 1) C 10 - H 11 ( 64.83%) 0.8052* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6546 -0.0068 0.4809 0.0129 -0.2729 0.0079 0.0123 -0.0138 -0.0060 0.0088 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0153 -0.0161 0.0058 11. (1.98721) BD ( 1) C 10 - H 12 ( 64.83%) 0.8052* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7492 -0.0036 -0.3137 -0.0141 0.2730 -0.0079 0.0069 -0.0148 0.0026 -0.0134 0.0059 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0187 0.0121 -0.0058 12. (1.99412) BD ( 1) C 10 - H 13 ( 64.23%) 0.8014* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0110 -0.0024 -0.0934 0.0201 0.8473 0.0075 -0.0005 0.0010 -0.0088 -0.0023 0.0193 ( 35.77%) 0.5981* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0002 -0.0018 -0.0226 13. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99923) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99989) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99989) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97343) LP ( 1) S 1 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7121 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00672) RY*( 1) S 1 s( 23.79%)p 1.43( 34.10%)d 1.77( 42.11%) 0.0000 0.0000 0.0151 0.4875 0.0032 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0005 0.0000 0.0394 -0.5827 0.0000 0.0000 -0.0001 -0.0001 0.6489 23. (0.00450) RY*( 2) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0441 -0.0690 0.0000 -0.0157 -0.0245 0.0000 0.0000 0.0001 -0.9744 -0.1948 -0.0693 0.0134 0.0000 24. (0.00450) RY*( 3) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0157 0.0246 0.0000 -0.0441 -0.0690 0.0000 0.0000 0.0004 -0.0134 0.0693 -0.1944 -0.9745 0.0000 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0012 -0.0004 0.0000 -0.0848 0.0481 0.0000 0.0000 0.0001 -0.0690 -0.0138 0.9736 -0.1938 0.0001 26. (0.00137) RY*( 5) S 1 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0847 0.0499 0.0000 -0.0012 0.0009 0.0000 0.0000 -0.0001 -0.1943 0.9735 0.0137 0.0690 0.0000 27. (0.00075) RY*( 6) S 1 s( 70.47%)p 0.38( 26.85%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8382 0.0453 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0007 0.0000 -0.0186 0.5179 0.0002 0.0001 0.0000 0.0007 -0.1637 28. (0.00012) RY*( 7) S 1 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0004 0.0000 0.0444 0.9952 0.0000 0.0000 0.0009 -0.0224 -0.0002 -0.0589 -0.0604 -0.0002 29. (0.00012) RY*( 8) S 1 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 -0.0600 -0.0607 -0.0003 0.0224 0.0000 30. (0.00000) RY*( 9) S 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 31. (0.00000) RY*(10) S 1 s( 5.80%)p 6.72( 39.01%)d 9.51( 55.19%) 32. (0.00237) RY*( 1) C 2 s( 47.73%)p 0.90( 42.77%)d 0.20( 9.50%) 0.0000 -0.0165 0.6899 0.0328 0.0157 0.5878 -0.0067 -0.2526 -0.0019 -0.1349 -0.0309 0.2325 -0.0999 0.0300 0.1705 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0006 0.0000 0.0044 0.3542 0.0102 0.8255 0.0000 0.0010 -0.2984 -0.0302 -0.0713 -0.3129 0.0005 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.42( 80.65%)d 2.46( 13.76%) 0.0000 0.0143 0.2069 0.1136 0.0153 -0.2488 -0.0066 0.1075 0.0117 -0.8559 -0.1083 -0.1673 0.0718 0.1024 -0.2868 35. (0.00013) RY*( 4) C 2 s( 0.90%)p27.98( 25.28%)d81.68( 73.81%) 0.0000 -0.0133 -0.0278 0.0899 -0.0180 0.4335 0.0077 -0.1853 -0.0026 0.1738 -0.0025 -0.6355 0.2736 0.0028 -0.5094 36. (0.00005) RY*( 5) C 2 s( 16.49%)p 1.75( 28.85%)d 3.31( 54.66%) 37. (0.00001) RY*( 6) C 2 s( 3.70%)p 3.90( 14.44%)d22.10( 81.86%) 38. (0.00000) RY*( 7) C 2 s( 97.96%)p 0.01( 0.86%)d 0.01( 1.18%) 39. (0.00000) RY*( 8) C 2 s( 0.86%)p 1.39( 1.20%)d99.99( 97.95%) 40. (0.00001) RY*( 9) C 2 s( 16.89%)p 0.99( 16.75%)d 3.93( 66.36%) 41. (0.00001) RY*(10) C 2 s( 9.93%)p 0.88( 8.72%)d 8.19( 81.35%) 42. (0.00060) RY*( 1) H 3 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.1441 0.0146 -0.1419 43. (0.00005) RY*( 2) H 3 s( 3.20%)p30.27( 96.80%) 44. (0.00004) RY*( 3) H 3 s( 0.84%)p99.99( 99.16%) 45. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 46. (0.00061) RY*( 1) H 4 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1101 0.0947 -0.1417 47. (0.00005) RY*( 2) H 4 s( 1.21%)p81.47( 98.79%) 48. (0.00004) RY*( 3) H 4 s( 2.83%)p34.39( 97.17%) 49. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 50. (0.00145) RY*( 1) H 5 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 -0.1301 0.0554 0.0012 51. (0.00005) RY*( 2) H 5 s( 1.95%)p50.38( 98.05%) 52. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 54. (0.00237) RY*( 1) C 6 s( 47.73%)p 0.90( 42.77%)d 0.20( 9.50%) 0.0000 -0.0165 0.6899 0.0328 -0.0136 -0.5121 -0.0102 -0.3834 -0.0019 -0.1349 0.0412 -0.2025 -0.1518 0.0125 0.1706 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0004 0.0000 -0.0066 -0.5381 0.0089 0.7193 0.0000 0.0010 0.1225 0.0462 -0.0621 -0.4147 0.0005 56. (0.00042) RY*( 3) C 6 s( 5.60%)p14.41( 80.64%)d 2.46( 13.76%) 0.0000 0.0143 0.2070 0.1137 -0.0133 0.2166 -0.0100 0.1629 0.0117 -0.8559 0.1431 0.1458 0.1091 0.0416 -0.2868 57. (0.00013) RY*( 4) C 6 s( 0.90%)p27.98( 25.29%)d81.69( 73.81%) 0.0000 -0.0133 -0.0278 0.0899 0.0156 -0.3778 0.0117 -0.2820 -0.0026 0.1738 0.0035 0.5534 0.4152 0.0013 -0.5093 58. (0.00005) RY*( 5) C 6 s( 16.49%)p 1.75( 28.85%)d 3.32( 54.66%) 59. (0.00002) RY*( 6) C 6 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 60. (0.00000) RY*( 7) C 6 s( 97.75%)p 0.01( 1.11%)d 0.01( 1.14%) 61. (0.00000) RY*( 8) C 6 s( 2.47%)p 1.22( 3.01%)d38.20( 94.52%) 62. (0.00001) RY*( 9) C 6 s( 21.57%)p 0.74( 15.88%)d 2.90( 62.54%) 63. (0.00000) RY*(10) C 6 s( 7.54%)p 0.54( 4.08%)d11.73( 88.38%) 64. (0.00061) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0848 0.1179 -0.1417 65. (0.00005) RY*( 2) H 7 s( 1.55%)p63.45( 98.45%) 66. (0.00004) RY*( 3) H 7 s( 2.49%)p39.22( 97.51%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00060) RY*( 1) H 8 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1367 0.0480 -0.1419 69. (0.00005) RY*( 2) H 8 s( 3.20%)p30.28( 96.80%) 70. (0.00004) RY*( 3) H 8 s( 0.84%)p99.99( 99.16%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00145) RY*( 1) H 9 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.1134 0.0844 0.0012 73. (0.00004) RY*( 2) H 9 s( 1.28%)p77.19( 98.72%) 74. (0.00004) RY*( 3) H 9 s( 0.67%)p99.99( 99.33%) 75. (0.00000) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 76. (0.00237) RY*( 1) C 10 s( 47.70%)p 0.90( 42.80%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 -0.0020 -0.0759 0.0169 0.6353 -0.0019 -0.1354 -0.0101 -0.0299 0.2513 -0.0419 0.1705 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0002 0.0000 0.0110 0.8920 0.0013 0.1064 0.0000 0.0000 -0.4202 -0.0769 -0.0091 0.1015 0.0001 78. (0.00042) RY*( 3) C 10 s( 5.59%)p14.43( 80.62%)d 2.47( 13.79%) 0.0000 0.0143 0.2068 0.1136 -0.0020 0.0321 0.0165 -0.2695 0.0117 -0.8557 -0.0351 0.0216 -0.1808 -0.1451 -0.2872 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.20( 25.29%)d82.31( 73.81%) 0.0000 -0.0133 -0.0276 0.0896 0.0023 -0.0557 -0.0194 0.4680 -0.0026 0.1742 -0.0010 0.0818 -0.6864 -0.0041 -0.5102 80. (0.00005) RY*( 5) C 10 s( 16.48%)p 1.75( 28.86%)d 3.32( 54.66%) 81. (0.00002) RY*( 6) C 10 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 82. (0.00000) RY*( 7) C 10 s( 0.01%)p99.99( 1.46%)d99.99( 98.52%) 83. (0.00000) RY*( 8) C 10 s( 97.96%)p 0.01( 0.88%)d 0.01( 1.16%) 84. (0.00000) RY*( 9) C 10 s( 23.32%)p 0.64( 14.88%)d 2.65( 61.81%) 85. (0.00001) RY*(10) C 10 s( 8.09%)p 0.85( 6.86%)d10.51( 85.05%) 86. (0.00060) RY*( 1) H 11 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0595 -0.1322 -0.1418 87. (0.00005) RY*( 2) H 11 s( 3.21%)p30.17( 96.79%) 88. (0.00004) RY*( 3) H 11 s( 0.83%)p99.99( 99.17%) 89. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 90. (0.00060) RY*( 1) H 12 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0268 -0.1425 -0.1418 91. (0.00005) RY*( 2) H 12 s( 3.21%)p30.18( 96.79%) 92. (0.00004) RY*( 3) H 12 s( 0.83%)p99.99( 99.17%) 93. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 94. (0.00145) RY*( 1) H 13 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.0167 -0.1404 0.0013 95. (0.00005) RY*( 2) H 13 s( 1.95%)p50.39( 98.05%) 96. (0.00003) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.10%)p99.99( 99.90%) 98. (0.02230) BD*( 1) S 1 - C 2 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 -0.7462 0.0328 0.0000 0.3200 -0.0141 0.0000 -0.4039 -0.0260 0.0358 -0.0570 0.0244 -0.0341 0.0051 ( 51.33%) -0.7165* C 2 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7519 -0.0059 -0.3223 0.0025 0.3637 0.0098 0.0192 -0.0221 0.0095 -0.0183 0.0096 99. (0.02230) BD*( 1) S 1 - C 6 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 0.6501 -0.0286 0.0000 0.4863 -0.0214 0.0000 -0.4038 -0.0260 -0.0474 0.0497 0.0371 -0.0140 0.0051 ( 51.33%) -0.7165* C 6 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.6552 0.0051 -0.4898 0.0038 0.3637 0.0098 -0.0255 0.0192 0.0144 -0.0075 0.0096 100. (0.02230) BD*( 1) S 1 - C 10 ( 48.67%) 0.6977* S 1 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.0960 -0.0042 0.0000 -0.8061 0.0355 0.0000 -0.4040 -0.0260 0.0116 0.0073 -0.0616 0.0481 0.0051 ( 51.33%) -0.7164* C 10 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.0968 0.0007 0.8122 -0.0063 0.3638 0.0098 0.0062 0.0028 -0.0239 0.0258 0.0096 101. (0.00461) BD*( 1) C 2 - H 3 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.0905 -0.0145 0.8065 0.0005 0.2749 -0.0079 -0.0014 -0.0016 -0.0150 0.0150 0.0058 ( 64.83%) -0.8052* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0063 -0.0213 -0.0059 102. (0.00460) BD*( 1) C 2 - H 4 ( 35.18%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6459 -0.0105 -0.4935 0.0102 0.2712 -0.0079 -0.0151 0.0096 0.0115 0.0008 0.0059 ( 64.82%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0198 0.0102 -0.0058 103. (0.01010) BD*( 1) C 2 - H 5 ( 35.78%) 0.5981* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0873 -0.0186 -0.0349 0.0080 -0.8472 -0.0075 0.0017 0.0082 -0.0034 -0.0016 -0.0193 ( 64.22%) -0.8014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0017 -0.0008 0.0226 104. (0.00460) BD*( 1) C 6 - H 7 ( 35.18%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7437 0.0078 -0.3281 0.0123 0.2711 -0.0079 0.0138 -0.0120 0.0089 -0.0062 0.0059 ( 64.82%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0216 0.0053 -0.0058 105. (0.00461) BD*( 1) C 6 - H 8 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0057 -0.0006 -0.1015 0.0140 0.8052 0.0039 0.2749 -0.0079 0.0081 0.0051 -0.0142 0.0127 0.0058 ( 64.83%) -0.8052* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0011 -0.0222 -0.0059 106. (0.01010) BD*( 1) C 6 - H 9 ( 35.78%) 0.5981* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0767 0.0162 -0.0544 0.0121 -0.8472 -0.0075 -0.0022 -0.0072 -0.0052 -0.0007 -0.0193 ( 64.22%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0015 -0.0012 0.0226 107. (0.00461) BD*( 1) C 10 - H 11 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6546 0.0068 -0.4809 -0.0129 0.2729 -0.0079 -0.0123 0.0138 0.0060 -0.0088 0.0059 ( 64.83%) -0.8052* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0153 0.0161 -0.0058 108. (0.00461) BD*( 1) C 10 - H 12 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7492 0.0036 0.3137 0.0141 -0.2730 0.0079 -0.0069 0.0148 -0.0026 0.0134 -0.0059 ( 64.83%) -0.8052* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0187 -0.0121 0.0058 109. (0.01011) BD*( 1) C 10 - H 13 ( 35.77%) 0.5981* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0110 0.0024 0.0934 -0.0201 -0.8473 -0.0075 0.0005 -0.0010 0.0088 0.0023 -0.0193 ( 64.23%) -0.8014* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0002 0.0018 0.0226 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - C 2 64.4 336.8 61.0 336.8 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 64.4 216.8 61.0 216.8 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 64.4 96.8 61.0 96.8 3.4 -- -- -- 21. LP ( 1) S 1 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - C 2 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /104. BD*( 1) C 6 - H 7 1.21 1.10 0.033 1. BD ( 1) S 1 - C 2 /108. BD*( 1) C 10 - H 12 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /102. BD*( 1) C 2 - H 4 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 /107. BD*( 1) C 10 - H 11 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 /101. BD*( 1) C 2 - H 3 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 /105. BD*( 1) C 6 - H 8 1.21 1.10 0.033 4. BD ( 1) C 2 - H 3 / 23. RY*( 2) S 1 0.51 1.43 0.024 4. BD ( 1) C 2 - H 3 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 5. BD ( 1) C 2 - H 4 / 24. RY*( 3) S 1 0.55 1.43 0.025 5. BD ( 1) C 2 - H 4 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 7. BD ( 1) C 6 - H 7 / 24. RY*( 3) S 1 0.66 1.43 0.028 7. BD ( 1) C 6 - H 7 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 8. BD ( 1) C 6 - H 8 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 10. BD ( 1) C 10 - H 11 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 11. BD ( 1) C 10 - H 12 / 23. RY*( 2) S 1 0.65 1.43 0.027 11. BD ( 1) C 10 - H 12 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.63 10.82 0.074 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.63 10.82 0.074 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.61 10.79 0.073 18. CR ( 1) C 2 / 98. BD*( 1) S 1 - C 2 0.93 10.24 0.087 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.63 10.82 0.074 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.63 10.82 0.074 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.61 10.79 0.073 19. CR ( 1) C 6 / 99. BD*( 1) S 1 - C 6 0.93 10.24 0.087 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.63 10.82 0.074 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.63 10.82 0.074 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.61 10.79 0.073 20. CR ( 1) C 10 /100. BD*( 1) S 1 - C 10 0.93 10.24 0.087 21. LP ( 1) S 1 /103. BD*( 1) C 2 - H 5 2.31 1.02 0.043 21. LP ( 1) S 1 /106. BD*( 1) C 6 - H 9 2.31 1.02 0.043 21. LP ( 1) S 1 /109. BD*( 1) C 10 - H 13 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) S 1 - C 2 1.98631 -0.83001 108(v),104(v),100(g),99(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83001 107(v),102(v),100(g),98(g) 3. BD ( 1) S 1 - C 10 1.98632 -0.83013 105(v),101(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98722 -0.72255 100(v),23(v) 5. BD ( 1) C 2 - H 4 1.98721 -0.72258 99(v),24(v) 6. BD ( 1) C 2 - H 5 1.99412 -0.72709 7. BD ( 1) C 6 - H 7 1.98721 -0.72258 98(v),24(v) 8. BD ( 1) C 6 - H 8 1.98722 -0.72255 100(v) 9. BD ( 1) C 6 - H 9 1.99412 -0.72709 10. BD ( 1) C 10 - H 11 1.98721 -0.72256 99(v) 11. BD ( 1) C 10 - H 12 1.98721 -0.72255 98(v),23(v) 12. BD ( 1) C 10 - H 13 1.99412 -0.72709 13. CR ( 1) S 1 2.00000 -88.28723 14. CR ( 2) S 1 1.99923 -8.86854 15. CR ( 3) S 1 1.99989 -6.18072 16. CR ( 4) S 1 1.99989 -6.18072 17. CR ( 5) S 1 1.99993 -6.17626 18. CR ( 1) C 2 1.99942 -10.30645 98(g),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99942 -10.30645 99(g),68(v),64(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30642 100(g),86(v),90(v),94(v) 21. LP ( 1) S 1 1.97343 -0.75312 109(v),106(v),103(v) 22. RY*( 1) S 1 0.00672 0.32866 23. RY*( 2) S 1 0.00450 0.70718 24. RY*( 3) S 1 0.00450 0.70722 25. RY*( 4) S 1 0.00137 0.78725 26. RY*( 5) S 1 0.00137 0.78734 27. RY*( 6) S 1 0.00075 0.66102 28. RY*( 7) S 1 0.00012 0.18391 29. RY*( 8) S 1 0.00012 0.18374 30. RY*( 9) S 1 0.00000 3.66843 31. RY*( 10) S 1 0.00000 0.56696 32. RY*( 1) C 2 0.00237 0.91170 33. RY*( 2) C 2 0.00088 0.76693 34. RY*( 3) C 2 0.00042 0.69062 35. RY*( 4) C 2 0.00013 1.53320 36. RY*( 5) C 2 0.00005 1.37128 37. RY*( 6) C 2 0.00001 1.76698 38. RY*( 7) C 2 0.00000 3.99295 39. RY*( 8) C 2 0.00000 1.93128 40. RY*( 9) C 2 0.00001 1.56016 41. RY*( 10) C 2 0.00001 1.80898 42. RY*( 1) H 3 0.00060 0.51070 43. RY*( 2) H 3 0.00005 2.07697 44. RY*( 3) H 3 0.00004 2.09412 45. RY*( 4) H 3 0.00001 2.76143 46. RY*( 1) H 4 0.00061 0.51088 47. RY*( 2) H 4 0.00005 2.11588 48. RY*( 3) H 4 0.00004 2.05494 49. RY*( 4) H 4 0.00001 2.76138 50. RY*( 1) H 5 0.00145 0.48450 51. RY*( 2) H 5 0.00005 2.09399 52. RY*( 3) H 5 0.00003 2.11420 53. RY*( 4) H 5 0.00000 2.74944 54. RY*( 1) C 6 0.00237 0.91174 55. RY*( 2) C 6 0.00088 0.76700 56. RY*( 3) C 6 0.00042 0.69069 57. RY*( 4) C 6 0.00013 1.53313 58. RY*( 5) C 6 0.00005 1.37132 59. RY*( 6) C 6 0.00002 1.56589 60. RY*( 7) C 6 0.00000 3.98503 61. RY*( 8) C 6 0.00000 2.07540 62. RY*( 9) C 6 0.00001 1.54091 63. RY*( 10) C 6 0.00000 1.89299 64. RY*( 1) H 7 0.00061 0.51088 65. RY*( 2) H 7 0.00005 2.11044 66. RY*( 3) H 7 0.00004 2.06037 67. RY*( 4) H 7 0.00001 2.76139 68. RY*( 1) H 8 0.00060 0.51068 69. RY*( 2) H 8 0.00005 2.07698 70. RY*( 3) H 8 0.00004 2.09412 71. RY*( 4) H 8 0.00001 2.76146 72. RY*( 1) H 9 0.00145 0.48450 73. RY*( 2) H 9 0.00004 2.10078 74. RY*( 3) H 9 0.00004 2.10742 75. RY*( 4) H 9 0.00000 2.74943 76. RY*( 1) C 10 0.00237 0.91158 77. RY*( 2) C 10 0.00088 0.76694 78. RY*( 3) C 10 0.00042 0.69109 79. RY*( 4) C 10 0.00013 1.53337 80. RY*( 5) C 10 0.00005 1.37095 81. RY*( 6) C 10 0.00002 1.56582 82. RY*( 7) C 10 0.00000 2.13740 83. RY*( 8) C 10 0.00000 3.99270 84. RY*( 9) C 10 0.00000 1.52326 85. RY*( 10) C 10 0.00001 1.84135 86. RY*( 1) H 11 0.00060 0.51081 87. RY*( 2) H 11 0.00005 2.07665 88. RY*( 3) H 11 0.00004 2.09435 89. RY*( 4) H 11 0.00001 2.76143 90. RY*( 1) H 12 0.00060 0.51083 91. RY*( 2) H 12 0.00005 2.07667 92. RY*( 3) H 12 0.00004 2.09434 93. RY*( 4) H 12 0.00001 2.76143 94. RY*( 1) H 13 0.00145 0.48436 95. RY*( 2) H 13 0.00005 2.09393 96. RY*( 3) H 13 0.00003 2.11424 97. RY*( 4) H 13 0.00000 2.74971 98. BD*( 1) S 1 - C 2 0.02230 -0.06540 99. BD*( 1) S 1 - C 6 0.02230 -0.06540 100. BD*( 1) S 1 - C 10 0.02230 -0.06528 101. BD*( 1) C 2 - H 3 0.00461 0.26961 102. BD*( 1) C 2 - H 4 0.00460 0.26955 103. BD*( 1) C 2 - H 5 0.01010 0.26305 104. BD*( 1) C 6 - H 7 0.00460 0.26955 105. BD*( 1) C 6 - H 8 0.00461 0.26961 106. BD*( 1) C 6 - H 9 0.01010 0.26304 107. BD*( 1) C 10 - H 11 0.00461 0.26955 108. BD*( 1) C 10 - H 12 0.00461 0.26955 109. BD*( 1) C 10 - H 13 0.01011 0.26316 ------------------------------- Total Lewis 41.83524 ( 99.6077%) Valence non-Lewis 0.12486 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-10-4\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27-Ja n-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\S(CH3) 3 nbo\\1,1\S,0,-0.49671071,0.62068034,0.00010098\C,0,0.29055333,1.4426 4242,1.42376637\H,0,-0.06092699,2.47600945,1.43627644\H,0,-0.05418509, 0.93098931,2.3242495\H,0,1.37773191,1.3983151,1.33848495\C,0,0.2882358 ,1.44430642,-1.42388092\H,0,-0.0578809,0.93362689,-2.32438853\H,0,-0.0 6336017,2.47765339,-1.43468306\H,0,1.37555513,1.39997944,-1.34037605\C ,0,0.29157792,-1.02252661,-0.00153132\H,0,-0.0552358,-1.54915623,0.889 49195\H,0,-0.05685183,-1.54813499,-0.89252726\H,0,1.37863779,-0.925826 15,-0.0024652\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.683259\RMSD= 4.068e-09\Dipole=0.3796257,0.0002985,-0.0002916\Quadrupole=-3.8397314, 1.9196559,1.9200755,-0.005637,0.0046222,0.0000581\PG=C01 [X(C3H9S1)]\\ @ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 36.3 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:47:44 2014.