Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2144. 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: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\3rdyearlab\Week 2\scation_nbo.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,savenbo,full) geom=connectivity ----------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 99/5=1,9=1/99; ------------ scation_freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.58401 -0.44064 0.26546 H 1.85153 -1.43996 -0.08287 H 2.32914 0.27699 -0.0829 H 1.49223 -0.41508 1.35268 C -1.17362 -1.15145 0.26545 H -2.1728 -0.88345 -0.08293 H -0.92472 -2.15558 -0.08287 H -1.10566 -1.08471 1.35267 C -0.4104 1.5921 0.26545 H 0.32132 2.32343 -0.08283 H -1.40441 1.87862 -0.08298 H -0.38672 1.49982 1.35267 S 0.00001 -0.00001 -0.52117 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584008 -0.440636 0.265460 2 1 0 1.851531 -1.439961 -0.082873 3 1 0 2.329136 0.276988 -0.082904 4 1 0 1.492234 -0.415084 1.352682 5 6 0 -1.173623 -1.151447 0.265453 6 1 0 -2.172804 -0.883450 -0.082932 7 1 0 -0.924722 -2.155575 -0.082874 8 1 0 -1.105657 -1.084705 1.352674 9 6 0 -0.410398 1.592097 0.265447 10 1 0 0.321322 2.323428 -0.082828 11 1 0 -1.404412 1.878616 -0.082982 12 1 0 -0.386724 1.499816 1.352671 13 16 0 0.000011 -0.000010 -0.521174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091584 1.782139 0.000000 4 H 1.091388 1.800079 1.800077 0.000000 5 C 2.847769 3.058780 3.798829 2.971716 0.000000 6 H 3.798829 4.062632 4.649095 3.963945 1.091584 7 H 3.058772 2.867000 4.062630 3.306329 1.091585 8 H 2.971727 3.306353 3.963950 2.682803 1.091386 9 C 2.847746 3.798819 3.058743 2.971677 2.847727 10 H 3.058714 4.062590 2.866922 3.306233 3.798805 11 H 3.798815 4.649099 4.062585 3.963931 3.058750 12 H 2.971728 3.963946 3.306370 2.682783 2.971608 13 S 1.822633 2.386146 2.386134 2.431122 1.822637 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800075 1.800083 0.000000 9 C 3.058722 3.798803 2.971652 0.000000 10 H 4.062602 4.649096 3.963875 1.091583 0.000000 11 H 2.866956 4.062610 3.306303 1.091586 1.782138 12 H 3.306206 3.963852 2.682651 1.091390 1.800090 13 S 2.386137 2.386148 2.431126 1.822639 2.386159 11 12 13 11 H 0.000000 12 H 1.800077 0.000000 13 S 2.386138 2.431119 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 1.584005 -0.440647 0.265460 2 1 0 1.851521 -1.439975 -0.082873 3 1 0 2.329139 0.276970 -0.082904 4 1 0 1.492231 -0.415095 1.352682 5 6 0 -1.173632 -1.151438 0.265453 6 1 0 -2.172811 -0.883434 -0.082932 7 1 0 -0.924739 -2.155568 -0.082874 8 1 0 -1.105665 -1.084697 1.352674 9 6 0 -0.410386 1.592100 0.265447 10 1 0 0.321339 2.323426 -0.082828 11 1 0 -1.404398 1.878627 -0.082982 12 1 0 -0.386713 1.499819 1.352671 13 16 0 0.000011 -0.000010 -0.521174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072973 5.9071409 3.6664896 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 185.9414503687 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=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683290751 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17625 -0.13428 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16087 0.17616 0.17617 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25270 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45545 0.48795 0.48795 0.56393 Alpha virt. eigenvalues -- 0.58599 0.59307 0.59308 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10800 1.10803 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39900 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81889 1.82559 1.82574 1.84394 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91315 1.91315 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42226 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23993 4.23994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 1 1 C 1S 0.00001 -0.39793 0.72225 0.55313 -0.00020 2 2S 0.00009 -0.01999 0.03633 0.02793 -0.00035 3 2PX -0.00010 0.00028 -0.00050 -0.00022 0.00063 4 2PY 0.00003 -0.00017 0.00006 0.00009 -0.00018 5 2PZ -0.00004 0.00011 -0.00019 -0.00014 0.00021 6 3S -0.00004 0.00592 -0.01144 -0.01015 0.00524 7 3PX 0.00029 -0.00017 0.00116 0.00153 -0.00427 8 3PY -0.00008 0.00072 0.00019 -0.00061 0.00119 9 3PZ 0.00000 0.00003 0.00018 0.00059 -0.00013 10 4XX -0.00004 0.00363 -0.00666 -0.00527 -0.00056 11 4YY 0.00004 0.00354 -0.00647 -0.00500 -0.00043 12 4ZZ 0.00003 0.00358 -0.00651 -0.00501 -0.00049 13 4XY 0.00003 -0.00002 0.00007 0.00009 0.00004 14 4XZ -0.00004 0.00005 -0.00010 -0.00010 -0.00029 15 4YZ 0.00001 -0.00002 0.00003 0.00003 0.00008 16 2 H 1S -0.00005 0.00010 -0.00006 -0.00006 0.00000 17 2S -0.00023 -0.00036 0.00198 0.00104 0.00174 18 3PX 0.00002 -0.00005 -0.00005 0.00002 -0.00010 19 3PY -0.00004 0.00010 -0.00012 -0.00009 0.00020 20 3PZ 0.00000 0.00003 -0.00003 -0.00005 -0.00005 21 3 H 1S -0.00005 0.00002 -0.00012 -0.00004 0.00000 22 2S -0.00023 -0.00140 0.00119 0.00133 0.00174 23 3PX 0.00004 0.00002 0.00011 0.00003 -0.00019 24 3PY 0.00002 -0.00008 0.00011 0.00007 -0.00012 25 3PZ 0.00000 0.00001 -0.00005 -0.00004 -0.00005 26 4 H 1S -0.00003 0.00003 -0.00004 -0.00002 -0.00028 27 2S -0.00017 -0.00119 0.00188 0.00086 0.00123 28 3PX 0.00003 0.00004 -0.00007 0.00003 -0.00019 29 3PY -0.00001 -0.00007 -0.00002 0.00001 0.00005 30 3PZ 0.00004 -0.00005 0.00011 0.00012 -0.00021 31 5 C 1S 0.00001 -0.20352 -0.65911 0.71422 -0.00020 32 2S 0.00009 -0.01021 -0.03312 0.03603 -0.00035 33 2PX 0.00007 -0.00005 -0.00039 0.00024 -0.00047 34 2PY 0.00007 -0.00020 -0.00031 0.00026 -0.00046 35 2PZ -0.00004 0.00006 0.00018 -0.00018 0.00021 36 3S -0.00004 0.00290 0.01002 -0.01266 0.00524 37 3PX -0.00022 -0.00046 0.00075 -0.00126 0.00316 38 3PY -0.00021 0.00062 0.00027 -0.00135 0.00310 39 3PZ 0.00000 0.00006 -0.00003 0.00061 -0.00013 40 4XX 0.00000 0.00183 0.00595 -0.00660 -0.00050 41 4YY 0.00000 0.00181 0.00596 -0.00659 -0.00050 42 4ZZ 0.00003 0.00183 0.00593 -0.00646 -0.00049 43 4XY -0.00005 0.00002 0.00010 -0.00020 -0.00008 44 4XZ 0.00003 -0.00001 -0.00006 0.00009 0.00021 45 4YZ 0.00003 -0.00002 -0.00006 0.00009 0.00021 46 6 H 1S -0.00005 -0.00001 0.00011 -0.00007 0.00000 47 2S -0.00023 -0.00107 -0.00119 0.00161 0.00174 48 3PX -0.00004 -0.00002 0.00013 -0.00009 0.00022 49 3PY 0.00000 -0.00007 -0.00005 0.00006 -0.00001 50 3PZ 0.00000 -0.00001 0.00004 -0.00005 -0.00005 51 7 H 1S -0.00005 0.00008 0.00007 -0.00008 0.00000 52 2S -0.00023 0.00016 -0.00172 0.00148 0.00174 53 3PX 0.00000 0.00002 -0.00009 0.00005 -0.00001 54 3PY -0.00004 0.00009 0.00009 -0.00010 0.00022 55 3PZ 0.00000 0.00003 0.00003 -0.00006 -0.00005 56 8 H 1S -0.00003 0.00002 0.00005 -0.00003 -0.00028 57 2S -0.00017 -0.00066 -0.00189 0.00130 0.00123 58 3PX -0.00002 0.00002 -0.00007 -0.00001 0.00014 59 3PY -0.00002 -0.00007 -0.00003 0.00000 0.00014 60 3PZ 0.00004 -0.00002 -0.00009 0.00014 -0.00021 61 9 C 1S 0.00001 0.88667 0.17286 0.41218 -0.00020 62 2S 0.00009 0.04460 0.00871 0.02084 -0.00035 63 2PX 0.00003 0.00017 -0.00009 0.00005 -0.00016 64 2PY -0.00010 -0.00059 -0.00013 -0.00013 0.00064 65 2PZ -0.00004 -0.00024 -0.00005 -0.00010 0.00021 66 3S -0.00004 -0.01404 -0.00290 -0.00796 0.00524 67 3PX -0.00008 -0.00044 0.00071 -0.00046 0.00111 68 3PY 0.00029 0.00124 0.00055 0.00138 -0.00429 69 3PZ 0.00000 0.00022 0.00010 0.00057 -0.00013 70 4XX 0.00004 -0.00793 -0.00156 -0.00374 -0.00043 71 4YY -0.00004 -0.00818 -0.00161 -0.00397 -0.00056 72 4ZZ 0.00003 -0.00799 -0.00156 -0.00374 -0.00049 73 4XY 0.00003 0.00008 0.00003 0.00007 0.00004 74 4XZ 0.00001 0.00003 0.00000 0.00002 0.00007 75 4YZ -0.00004 -0.00012 -0.00003 -0.00008 -0.00029 76 10 H 1S -0.00005 -0.00011 -0.00007 -0.00003 0.00000 77 2S -0.00023 0.00204 -0.00029 0.00096 0.00174 78 3PX 0.00002 0.00015 0.00001 0.00005 -0.00012 79 3PY 0.00003 0.00007 0.00009 0.00002 -0.00018 80 3PZ 0.00000 -0.00005 -0.00003 -0.00004 -0.00005 81 11 H 1S -0.00005 -0.00012 0.00003 -0.00004 0.00000 82 2S -0.00023 0.00185 0.00104 0.00080 0.00174 83 3PX -0.00003 -0.00017 0.00000 -0.00005 0.00020 84 3PY 0.00002 0.00000 -0.00007 0.00001 -0.00010 85 3PZ 0.00000 -0.00006 0.00000 -0.00004 -0.00005 86 12 H 1S -0.00003 -0.00005 -0.00001 -0.00001 -0.00028 87 2S -0.00017 0.00230 0.00038 0.00048 0.00123 88 3PX -0.00001 0.00003 -0.00007 0.00000 0.00005 89 3PY 0.00003 -0.00007 -0.00002 0.00004 -0.00019 90 3PZ 0.00004 0.00013 0.00003 0.00010 -0.00021 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00004 -0.00004 -0.00026 1.02268 93 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 94 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00012 -0.00010 -0.00071 0.08141 97 3PX 0.00000 -0.00017 0.00042 -0.00003 0.00000 98 3PY 0.00000 0.00041 0.00016 -0.00009 0.00000 99 3PZ -0.00015 0.00001 0.00001 0.00007 0.00207 100 4S 0.00401 0.00173 0.00144 0.01021 -0.03451 101 4PX 0.00000 -0.00064 0.00156 -0.00011 0.00000 102 4PY 0.00000 0.00154 0.00061 -0.00035 0.00000 103 4PZ 0.00060 0.00066 0.00054 0.00386 -0.00957 104 5XX 0.00845 -0.00008 -0.00003 -0.00032 -0.01662 105 5YY 0.00845 -0.00003 -0.00006 -0.00033 -0.01662 106 5ZZ 0.00845 -0.00008 -0.00007 -0.00050 -0.01692 107 5XY 0.00000 -0.00001 -0.00003 0.00001 0.00000 108 5XZ 0.00000 0.00001 -0.00002 0.00000 0.00000 109 5YZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92092 1 1 C 1S 0.00009 0.00004 0.00000 -0.07439 0.11599 2 2S 0.00162 0.00081 0.00056 0.14045 -0.22489 3 2PX 0.00080 0.00033 0.00043 -0.05699 -0.00035 4 2PY -0.00012 -0.00030 -0.00012 0.01585 -0.01494 5 2PZ 0.00053 0.00026 0.00006 -0.02361 0.01037 6 3S -0.00396 -0.00197 -0.00101 0.11996 -0.22921 7 3PX 0.00090 0.00041 0.00069 -0.01473 0.01300 8 3PY -0.00019 -0.00024 -0.00019 0.00410 -0.01015 9 3PZ 0.00028 0.00014 -0.00010 -0.00770 0.00667 10 4XX -0.00105 -0.00036 -0.00077 0.00428 0.00423 11 4YY 0.00010 -0.00011 0.00007 -0.00456 0.00444 12 4ZZ -0.00024 -0.00012 0.00007 -0.00358 0.00437 13 4XY 0.00024 0.00042 0.00029 -0.00308 0.00172 14 4XZ -0.00085 -0.00033 -0.00002 0.00529 -0.00153 15 4YZ 0.00009 0.00039 0.00001 -0.00147 0.00093 16 2 H 1S 0.00019 0.00014 0.00010 0.03589 -0.07432 17 2S 0.00236 -0.00016 -0.00014 0.00091 -0.01695 18 3PX -0.00041 0.00007 -0.00004 -0.00205 0.00155 19 3PY 0.00014 0.00000 -0.00003 0.00390 -0.00696 20 3PZ -0.00018 -0.00001 0.00005 0.00095 -0.00213 21 3 H 1S 0.00023 0.00007 0.00010 0.03589 -0.08428 22 2S 0.00130 0.00198 -0.00014 0.00090 -0.02259 23 3PX -0.00021 -0.00037 -0.00002 -0.00377 0.00628 24 3PY 0.00003 0.00009 0.00005 -0.00228 0.00494 25 3PZ -0.00011 -0.00014 0.00005 0.00095 -0.00215 26 4 H 1S 0.00029 0.00014 0.00014 0.03744 -0.07462 27 2S 0.00117 0.00058 0.00147 0.00311 -0.01543 28 3PX -0.00016 -0.00006 -0.00033 -0.00087 -0.00081 29 3PY 0.00002 0.00007 0.00009 0.00024 -0.00018 30 3PZ -0.00012 -0.00006 -0.00016 -0.00459 0.00733 31 5 C 1S -0.00001 -0.00010 0.00000 -0.07439 -0.15805 32 2S -0.00011 -0.00181 0.00056 0.14045 0.30644 33 2PX -0.00012 0.00065 -0.00032 0.04223 -0.00018 34 2PY 0.00020 0.00062 -0.00031 0.04143 0.00732 35 2PZ -0.00004 -0.00059 0.00006 -0.02361 -0.01413 36 3S 0.00028 0.00442 -0.00101 0.11995 0.31235 37 3PX -0.00005 0.00074 -0.00051 0.01091 0.01320 38 3PY 0.00014 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0.00503 76 10 H 1S 0.51495 77 2S 0.25541 78 3PX 0.00465 79 3PY 0.00520 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25542 83 3PX 0.00715 84 3PY 0.00270 85 3PZ 0.00261 86 12 H 1S 0.51818 87 2S 0.26810 88 3PX 0.00210 89 3PY 0.00199 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43317 97 3PX 0.90911 98 3PY 0.90910 99 3PZ 1.18083 100 4S 0.35915 101 4PX 0.11340 102 4PY 0.11341 103 4PZ 0.38378 104 5XX 0.01477 105 5YY 0.01477 106 5ZZ -0.01922 107 5XY 0.02888 108 5XZ 0.02341 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162873 0.381890 0.381889 0.376170 -0.030110 0.002099 2 H 0.381890 0.462089 -0.014794 -0.018451 -0.000572 0.000001 3 H 0.381889 -0.014794 0.462083 -0.018448 0.002099 -0.000052 4 H 0.376170 -0.018451 -0.018448 0.492235 -0.004100 0.000005 5 C -0.030110 -0.000572 0.002099 -0.004100 5.162940 0.381890 6 H 0.002099 0.000001 -0.000052 0.000005 0.381890 0.462074 7 H -0.000573 0.001494 0.000001 -0.000283 0.381890 -0.014792 8 H -0.004100 -0.000283 0.000005 0.004023 0.376169 -0.018449 9 C -0.030097 0.002099 -0.000574 -0.004102 -0.030113 -0.000573 10 H -0.000574 0.000001 0.001494 -0.000283 0.002099 0.000001 11 H 0.002100 -0.000053 0.000001 0.000005 -0.000572 0.001494 12 H -0.004101 0.000005 -0.000283 0.004023 -0.004101 -0.000283 13 S 0.250604 -0.030595 -0.030591 -0.032216 0.250595 -0.030591 7 8 9 10 11 12 1 C -0.000573 -0.004100 -0.030097 -0.000574 0.002100 -0.004101 2 H 0.001494 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000574 0.001494 0.000001 -0.000283 4 H -0.000283 0.004023 -0.004102 -0.000283 0.000005 0.004023 5 C 0.381890 0.376169 -0.030113 0.002099 -0.000572 -0.004101 6 H -0.014792 -0.018449 -0.000573 0.000001 0.001494 -0.000283 7 H 0.462071 -0.018448 0.002099 -0.000053 0.000001 0.000005 8 H -0.018448 0.492226 -0.004101 0.000005 -0.000283 0.004024 9 C 0.002099 -0.004101 5.162888 0.381885 0.381893 0.376166 10 H -0.000053 0.000005 0.381885 0.462079 -0.014793 -0.018447 11 H 0.000001 -0.000283 0.381893 -0.014793 0.462081 -0.018451 12 H 0.000005 0.004024 0.376166 -0.018447 -0.018451 0.492234 13 S -0.030589 -0.032210 0.250619 -0.030590 -0.030596 -0.032216 13 1 C 0.250604 2 H -0.030595 3 H -0.030591 4 H -0.032216 5 C 0.250595 6 H -0.030591 7 H -0.030589 8 H -0.032210 9 C 0.250619 10 H -0.030590 11 H -0.030596 12 H -0.032216 13 S 14.971402 Mulliken charges: 1 1 C -0.488070 2 H 0.217168 3 H 0.217170 4 H 0.201420 5 C -0.488114 6 H 0.217176 7 H 0.217176 8 H 0.201422 9 C -0.488091 10 H 0.217175 11 H 0.217172 12 H 0.201423 13 S 0.556974 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147688 5 C 0.147659 9 C 0.147679 13 S 0.556974 Electronic spatial extent (au): = 413.9542 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.9650 Tot= 0.9650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8899 YY= -22.8901 ZZ= -30.6368 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5822 ZZ= -5.1645 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0653 YYY= 2.1866 ZZZ= 5.4632 XYY= -2.0649 XXY= -2.1865 XXZ= -0.7846 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.7846 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2090 YYYY= -194.2023 ZZZZ= -76.3852 XXXY= 0.0000 XXXZ= 1.7736 YYYX= 0.0000 YYYZ= 1.8775 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -64.7351 XXZZ= -50.5168 YYZZ= -50.5167 XXYZ= -1.8777 YYXZ= -1.7727 ZZXY= -0.0003 N-N= 1.859414503687D+02 E-N=-1.583507008503D+03 KE= 5.151294610218D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167078 120.978256 2 O -10.418270 15.883041 3 O -10.418267 15.883043 4 O -10.418261 15.882770 5 O -8.225606 18.498355 6 O -6.188210 17.505053 7 O -6.188210 17.505053 8 O -6.182098 17.520705 9 O -1.069075 1.909465 10 O -0.920925 1.421190 11 O -0.920922 1.421195 12 O -0.812072 1.816943 13 O -0.668534 1.045132 14 O -0.662157 1.229678 15 O -0.662153 1.229698 16 O -0.622213 1.050843 17 O -0.622211 1.050845 18 O -0.602684 1.076950 19 O -0.580610 1.397926 20 O -0.580608 1.397938 21 O -0.515127 1.860651 22 V -0.176259 1.786071 23 V -0.176251 1.786137 24 V -0.134276 2.058277 25 V -0.099321 1.259311 26 V -0.058095 0.834138 27 V -0.058085 0.834185 28 V -0.057526 0.916038 29 V -0.027762 1.093938 30 V -0.027758 1.093924 31 V -0.004932 1.016660 32 V -0.004923 1.016696 33 V 0.013580 1.038286 34 V 0.160868 2.140470 35 V 0.176156 2.096437 36 V 0.176171 2.096355 37 V 0.233668 1.721851 38 V 0.233684 1.721823 39 V 0.252696 1.741886 40 V 0.372671 2.079773 41 V 0.396441 1.912938 42 V 0.396446 1.912954 43 V 0.455447 1.831625 44 V 0.487947 1.887066 45 V 0.487955 1.887075 46 V 0.563931 2.278667 47 V 0.585990 1.814169 48 V 0.593067 2.123098 49 V 0.593081 2.123104 50 V 0.650379 2.429851 51 V 0.650381 2.429859 52 V 0.655220 2.418199 53 V 0.669358 2.430600 54 V 0.710713 2.498999 55 V 0.710717 2.499040 56 V 0.717308 2.479637 57 V 0.717321 2.479724 58 V 0.718399 2.508250 59 V 0.803888 2.776225 60 V 0.803894 2.776245 61 V 1.092750 2.266915 62 V 1.108000 2.319145 63 V 1.108027 2.319150 64 V 1.216197 2.475701 65 V 1.240929 2.512712 66 V 1.240931 2.512716 67 V 1.317314 2.585760 68 V 1.317317 2.585759 69 V 1.399003 2.682196 70 V 1.749366 3.571084 71 V 1.818883 2.881857 72 V 1.818887 2.881846 73 V 1.825594 3.154438 74 V 1.825743 2.832292 75 V 1.843944 3.127117 76 V 1.843950 3.127103 77 V 1.873099 3.216706 78 V 1.873102 3.216710 79 V 1.897314 3.267726 80 V 1.913147 3.548141 81 V 1.913152 3.548166 82 V 2.149992 3.284830 83 V 2.150000 3.284841 84 V 2.152240 3.250609 85 V 2.153364 3.310276 86 V 2.163889 3.353576 87 V 2.163891 3.353576 88 V 2.384625 3.474171 89 V 2.422255 3.506789 90 V 2.422262 3.506792 91 V 2.595257 3.785819 92 V 2.595259 3.785819 93 V 2.621325 3.804474 94 V 2.633005 3.774118 95 V 2.638848 3.793497 96 V 2.638853 3.793503 97 V 2.937299 5.040738 98 V 2.990116 4.939144 99 V 2.990117 4.939148 100 V 3.186946 5.071950 101 V 3.202439 5.067501 102 V 3.202441 5.067507 103 V 3.218420 5.054060 104 V 3.226147 5.083288 105 V 3.226151 5.083286 106 V 3.702371 12.397141 107 V 4.206399 10.207302 108 V 4.239934 9.992081 109 V 4.239945 9.992069 Total kinetic energy from orbitals= 5.151294610218D+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: scation_freq Storage needed: 36272 in NPA, 48039 in NBO ( 268434481 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30668 2 C 1 S Val( 2S) 1.21218 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95245 4 C 1 S Ryd( 4S) 0.00002 4.06516 5 C 1 px Val( 2p) 1.07256 -0.35074 6 C 1 px Ryd( 3p) 0.00199 0.43880 7 C 1 py Val( 2p) 1.29997 -0.32770 8 C 1 py Ryd( 3p) 0.00087 0.46600 9 C 1 pz Val( 2p) 1.25255 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00059 2.03254 12 C 1 dxz Ryd( 3d) 0.00096 1.82952 13 C 1 dyz Ryd( 3d) 0.00059 1.92341 14 C 1 dx2y2 Ryd( 3d) 0.00089 1.95583 15 C 1 dz2 Ryd( 3d) 0.00077 2.25676 16 H 2 S Val( 1S) 0.70160 -0.09034 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00010 2.12852 19 H 2 py Ryd( 2p) 0.00031 2.70255 20 H 2 pz Ryd( 2p) 0.00008 2.16764 21 H 3 S Val( 1S) 0.70160 -0.09034 22 H 3 S Ryd( 2S) 0.00058 0.44965 23 H 3 px Ryd( 2p) 0.00025 2.41579 24 H 3 py Ryd( 2p) 0.00016 2.41527 25 H 3 pz Ryd( 2p) 0.00008 2.16766 26 H 4 S Val( 1S) 0.71949 -0.10095 27 H 4 S Ryd( 2S) 0.00141 0.45779 28 H 4 px Ryd( 2p) 0.00007 2.07523 29 H 4 py Ryd( 2p) 0.00004 2.11123 30 H 4 pz Ryd( 2p) 0.00038 2.80438 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21218 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95245 34 C 5 S Ryd( 4S) 0.00002 4.06515 35 C 5 px Val( 2p) 1.18373 -0.33948 36 C 5 px Ryd( 3p) 0.00144 0.45209 37 C 5 py Val( 2p) 1.18881 -0.33896 38 C 5 py Ryd( 3p) 0.00141 0.45270 39 C 5 pz Val( 2p) 1.25255 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00106 1.91204 42 C 5 dxz Ryd( 3d) 0.00078 1.87543 43 C 5 dyz Ryd( 3d) 0.00077 1.87751 44 C 5 dx2y2 Ryd( 3d) 0.00042 2.07632 45 C 5 dz2 Ryd( 3d) 0.00077 2.25676 46 H 6 S Val( 1S) 0.70160 -0.09035 47 H 6 S Ryd( 2S) 0.00058 0.44965 48 H 6 px Ryd( 2p) 0.00035 2.69042 49 H 6 py Ryd( 2p) 0.00007 2.14063 50 H 6 pz Ryd( 2p) 0.00008 2.16766 51 H 7 S Val( 1S) 0.70159 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44965 53 H 7 px Ryd( 2p) 0.00006 2.13423 54 H 7 py Ryd( 2p) 0.00035 2.69683 55 H 7 pz Ryd( 2p) 0.00008 2.16764 56 H 8 S Val( 1S) 0.71949 -0.10095 57 H 8 S Ryd( 2S) 0.00141 0.45779 58 H 8 px Ryd( 2p) 0.00005 2.09282 59 H 8 py Ryd( 2p) 0.00005 2.09363 60 H 8 pz Ryd( 2p) 0.00038 2.80438 61 C 9 S Cor( 1S) 1.99943 -10.30669 62 C 9 S Val( 2S) 1.21218 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95245 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.30250 -0.32745 66 C 9 px Ryd( 3p) 0.00085 0.46630 67 C 9 py Val( 2p) 1.07003 -0.35099 68 C 9 py Ryd( 3p) 0.00200 0.43850 69 C 9 pz Val( 2p) 1.25255 -0.32722 70 C 9 pz Ryd( 3p) 0.00068 0.42904 71 C 9 dxy Ryd( 3d) 0.00057 2.03800 72 C 9 dxz Ryd( 3d) 0.00059 1.92447 73 C 9 dyz Ryd( 3d) 0.00096 1.82846 74 C 9 dx2y2 Ryd( 3d) 0.00091 1.95036 75 C 9 dz2 Ryd( 3d) 0.00077 2.25675 76 H 10 S Val( 1S) 0.70159 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00017 2.42767 79 H 10 py Ryd( 2p) 0.00025 2.40342 80 H 10 pz Ryd( 2p) 0.00008 2.16762 81 H 11 S Val( 1S) 0.70159 -0.09034 82 H 11 S Ryd( 2S) 0.00058 0.44965 83 H 11 px Ryd( 2p) 0.00031 2.69651 84 H 11 py Ryd( 2p) 0.00011 2.13452 85 H 11 pz Ryd( 2p) 0.00008 2.16768 86 H 12 S Val( 1S) 0.71949 -0.10095 87 H 12 S Ryd( 2S) 0.00141 0.45779 88 H 12 px Ryd( 2p) 0.00004 2.11163 89 H 12 py Ryd( 2p) 0.00007 2.07483 90 H 12 pz Ryd( 2p) 0.00038 2.80437 91 S 13 S Cor( 1S) 2.00000 -88.28725 92 S 13 S Cor( 2S) 1.99923 -8.86851 93 S 13 S Val( 3S) 1.54955 -0.91682 94 S 13 S Ryd( 4S) 0.00229 0.67067 95 S 13 S Ryd( 5S) 0.00001 3.65487 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96893 -0.39978 98 S 13 px Ryd( 4p) 0.00201 0.19078 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96893 -0.39979 101 S 13 py Ryd( 4p) 0.00201 0.19078 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55203 -0.45672 104 S 13 pz Ryd( 4p) 0.00718 0.19706 105 S 13 dxy Ryd( 3d) 0.00721 0.76522 106 S 13 dxz Ryd( 3d) 0.00688 0.74522 107 S 13 dyz Ryd( 3d) 0.00688 0.74521 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76522 109 S 13 dz2 Ryd( 3d) 0.00309 0.69976 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84555 1.99943 4.83726 0.00886 6.84555 H 2 0.29733 0.00000 0.70160 0.00107 0.70267 H 3 0.29733 0.00000 0.70160 0.00107 0.70267 H 4 0.27861 0.00000 0.71949 0.00189 0.72139 C 5 -0.84556 1.99943 4.83727 0.00886 6.84556 H 6 0.29733 0.00000 0.70160 0.00107 0.70267 H 7 0.29733 0.00000 0.70159 0.00107 0.70267 H 8 0.27861 0.00000 0.71949 0.00189 0.72139 C 9 -0.84556 1.99943 4.83727 0.00886 6.84556 H 10 0.29733 0.00000 0.70159 0.00107 0.70267 H 11 0.29733 0.00000 0.70159 0.00107 0.70267 H 12 0.27861 0.00000 0.71949 0.00189 0.72139 S 13 0.91685 9.99896 5.03944 0.04475 15.08315 ======================================================================= * Total * 1.00000 15.99724 25.91930 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91930 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.63) 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 41.83521 0.16479 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83799 ( 99.377% of 26) ================== ============================ Total Lewis 41.83521 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12489 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16479 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) 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 -0.5147 0.0056 -0.0006 -0.1959 -0.0145 0.7882 -0.0014 0.2731 -0.0079 0.0025 0.0004 -0.0150 0.0149 0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0091 -0.0203 -0.0058 2. (1.98721) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.5748 0.0117 0.5738 -0.0087 -0.2731 0.0079 0.0143 -0.0081 -0.0127 -0.0047 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0183 -0.0127 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 0.5220 -0.0018 0.0010 -0.0903 0.0195 0.0251 -0.0054 0.8473 0.0075 -0.0012 -0.0085 0.0024 0.0020 0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0018 0.0005 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7882 -0.0061 -0.2193 0.0017 0.3635 0.0098 0.0137 -0.0231 0.0064 -0.0227 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 -0.4117 0.0075 -0.0012 0.0000 -0.7821 0.0344 0.0000 0.2176 -0.0096 0.0000 -0.4039 -0.0260 0.0255 -0.0597 0.0166 -0.0424 0.0051 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.83%) 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 -0.7806 -0.0060 0.2245 -0.0133 -0.2732 0.0079 -0.0116 0.0132 -0.0072 0.0096 -0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0221 -0.0023 0.0058 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.2095 -0.0134 -0.7847 -0.0058 -0.2731 0.0079 -0.0113 -0.0070 0.0133 -0.0101 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0019 0.0222 0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 0.0669 -0.0144 0.0657 -0.0142 0.8473 0.0075 0.0023 0.0063 0.0062 0.0000 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0013 0.0013 -0.0226 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.5840 -0.0045 0.5729 -0.0045 -0.3635 -0.0098 0.0265 -0.0171 -0.0168 0.0005 -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 -0.5795 0.0255 0.0000 -0.5686 0.0250 0.0000 0.4039 0.0259 0.0494 -0.0443 -0.0434 0.0009 -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 0.5847 -0.0085 0.5638 0.0119 -0.2731 0.0079 0.0142 -0.0128 -0.0078 0.0053 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0131 -0.0180 0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 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 0.7843 -0.0017 -0.2109 -0.0145 0.2732 -0.0079 0.0031 -0.0150 0.0006 -0.0148 0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0201 0.0095 -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 0.5220 -0.0018 0.0010 0.0233 -0.0050 -0.0908 0.0196 0.8473 0.0075 -0.0011 0.0022 -0.0086 -0.0020 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0005 -0.0018 -0.0226 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.2042 0.0016 0.7922 -0.0062 0.3635 0.0098 0.0128 0.0060 -0.0233 0.0232 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 -0.4117 0.0075 -0.0012 0.0000 0.2026 -0.0089 0.0000 -0.7862 0.0346 0.0000 -0.4039 -0.0260 0.0239 0.0155 -0.0601 0.0433 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 -0.0001 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 -0.0001 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. (1.97342) LP ( 1) S 13 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 -0.7122 -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( 42.78%)d 0.20( 9.51%) 0.0000 -0.0165 0.6898 0.0328 0.0164 0.6164 -0.0046 -0.1710 -0.0019 -0.1352 -0.0224 0.2440 -0.0679 0.0369 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.68%)d 0.24( 19.32%) 0.0000 0.0000 0.0004 0.0000 -0.0030 -0.2405 -0.0107 -0.8654 0.0000 0.0000 0.3704 0.0210 0.0746 0.2235 0.0001 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0160 -0.2613 -0.0045 0.0726 0.0117 -0.8558 -0.0769 -0.1756 0.0488 0.1276 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.11( 25.29%)d82.03( 73.81%) 0.0000 -0.0133 -0.0276 0.0898 -0.0188 0.4542 0.0052 -0.1265 -0.0026 0.1739 -0.0019 -0.6665 0.1854 0.0032 -0.5094 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 28. (0.00000) RY*( 7) C 1 s( 27.08%)p 0.65( 17.47%)d 2.05( 55.44%) 29. (0.00000) RY*( 8) C 1 s( 0.02%)p57.74( 1.38%)d99.99( 98.59%) 30. (0.00000) RY*( 9) C 1 s( 97.72%)p 0.01( 1.12%)d 0.01( 1.16%) 31. (0.00001) RY*(10) C 1 s( 4.52%)p 0.90( 4.09%)d20.20( 91.39%) 32. (0.00061) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1451 -0.0049 -0.1417 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.13( 96.79%) 34. (0.00004) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1218 0.0791 -0.1417 37. (0.00005) RY*( 2) H 3 s( 0.96%)p99.99( 99.04%) 38. (0.00004) RY*( 3) H 3 s( 3.08%)p31.45( 96.92%) 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 0.9900 -0.1362 0.0379 0.0014 41. (0.00005) RY*( 2) H 4 s( 1.94%)p50.44( 98.06%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 -0.0122 -0.4566 -0.0119 -0.4481 -0.0019 -0.1353 0.0432 -0.1807 -0.1773 0.0008 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.6291 0.0079 0.6412 0.0000 0.0000 0.0083 0.0542 -0.0553 -0.4324 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.44( 80.65%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 -0.0119 0.1937 -0.0116 0.1900 0.0117 -0.8558 0.1489 0.1301 0.1276 0.0028 -0.2868 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.10( 25.28%)d82.05( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 0.0139 -0.3364 0.0137 -0.3301 -0.0026 0.1740 0.0038 0.4939 0.4845 0.0001 -0.5095 48. (0.00005) RY*( 5) C 5 s( 16.52%)p 1.75( 28.87%)d 3.31( 54.62%) 49. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 50. (0.00000) RY*( 7) C 5 s( 97.74%)p 0.01( 1.12%)d 0.01( 1.14%) 51. (0.00000) RY*( 8) C 5 s( 2.83%)p 1.16( 3.28%)d33.12( 93.88%) 52. (0.00001) RY*( 9) C 5 s( 21.25%)p 0.74( 15.63%)d 2.97( 63.13%) 53. (0.00000) RY*(10) C 5 s( 7.52%)p 0.54( 4.02%)d11.77( 88.46%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0684 0.1281 -0.1417 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.12( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1294 0.0659 -0.1417 59. (0.00005) RY*( 2) H 7 s( 3.21%)p30.12( 96.79%) 60. (0.00004) RY*( 3) H 7 s( 0.82%)p99.99( 99.18%) 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 0.9900 0.1009 0.0990 0.0014 63. (0.00004) RY*( 2) H 8 s( 1.02%)p96.95( 98.98%) 64. (0.00004) RY*( 3) H 8 s( 0.92%)p99.99( 99.08%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.71%)p 0.90( 42.78%)d 0.20( 9.51%) 0.0000 -0.0165 0.6898 0.0328 -0.0043 -0.1592 0.0165 0.6196 -0.0019 -0.1352 -0.0210 -0.0632 0.2452 -0.0377 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.68%)d 0.24( 19.32%) 0.0000 0.0000 0.0004 0.0000 -0.0108 -0.8698 -0.0027 -0.2240 0.0000 -0.0001 0.3787 0.0749 0.0196 -0.2092 0.0001 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 -0.0042 0.0677 0.0161 -0.2626 0.0117 -0.8558 -0.0721 0.0455 -0.1765 -0.1304 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.11( 25.30%)d82.02( 73.80%) 0.0000 -0.0133 -0.0276 0.0898 0.0049 -0.1179 -0.0189 0.4565 -0.0026 0.1739 -0.0018 0.1727 -0.6699 -0.0032 -0.5094 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 72. (0.00000) RY*( 7) C 9 s( 0.01%)p 1.00( 1.44%)d68.67( 98.56%) 73. (0.00000) RY*( 8) C 9 s( 97.79%)p 0.01( 1.06%)d 0.01( 1.15%) 74. (0.00000) RY*( 9) C 9 s( 5.62%)p 0.52( 2.94%)d16.27( 91.44%) 75. (0.00001) RY*(10) C 9 s( 25.93%)p 0.72( 18.63%)d 2.14( 55.44%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0767 -0.1232 -0.1417 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.14( 96.79%) 78. (0.00004) RY*( 3) H 10 s( 0.83%)p99.99( 99.17%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00061) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0077 -0.1450 -0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.12( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0352 -0.1369 0.0014 85. (0.00005) RY*( 2) H 12 s( 1.94%)p50.44( 98.06%) 86. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.81%)p 1.43( 34.10%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4877 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0394 -0.5826 0.0001 0.0000 0.0000 -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 0.0000 0.0000 0.0000 0.0341 0.0534 0.0000 0.0321 0.0504 0.0000 0.0000 0.0001 0.9746 0.1502 0.1417 -0.0004 -0.0001 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0321 -0.0504 0.0000 0.0341 0.0534 0.0000 0.0000 -0.0001 0.0004 -0.1417 0.1502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0848 0.0493 0.0000 0.0000 0.0001 -0.1414 0.0000 0.9736 -0.1497 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0848 0.0492 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.1497 0.9736 -0.0001 0.1414 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.43%)p 0.38( 26.89%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8380 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0186 0.5182 -0.0001 0.0000 -0.0001 0.0001 -0.1637 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 -0.0442 0.0000 -0.0601 -0.0468 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0468 -0.0601 0.0000 0.0442 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.71( 38.98%)d 9.50( 55.21%) 98. (0.00461) 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 0.5147 -0.0056 0.0006 0.1959 0.0145 -0.7882 0.0014 -0.2731 0.0079 -0.0025 -0.0004 0.0150 -0.0149 -0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0091 0.0203 0.0058 99. (0.00461) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.5748 -0.0117 -0.5738 0.0087 0.2731 -0.0079 -0.0143 0.0081 0.0127 0.0047 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0183 0.0127 -0.0058 100. (0.01011) 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 -0.5220 0.0018 -0.0010 0.0903 -0.0195 -0.0251 0.0054 -0.8473 -0.0075 0.0012 0.0085 -0.0024 -0.0020 -0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0018 -0.0005 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7882 -0.0061 -0.2193 0.0017 0.3635 0.0098 0.0137 -0.0231 0.0064 -0.0227 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 0.0075 -0.0012 0.0000 -0.7821 0.0344 0.0000 0.2176 -0.0096 0.0000 -0.4039 -0.0260 0.0255 -0.0597 0.0166 -0.0424 0.0051 102. (0.00461) BD*( 1) C 5 - H 6 ( 35.17%) 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 0.7806 0.0060 -0.2245 0.0133 0.2732 -0.0079 0.0116 -0.0132 0.0072 -0.0096 0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0221 0.0023 -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 -0.5147 0.0056 -0.0006 -0.2095 0.0134 0.7847 0.0058 0.2731 -0.0079 0.0113 0.0070 -0.0133 0.0101 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0019 -0.0222 -0.0058 104. (0.01011) 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 -0.5220 0.0018 -0.0010 -0.0669 0.0144 -0.0657 0.0142 -0.8473 -0.0075 -0.0023 -0.0063 -0.0062 0.0000 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0013 -0.0013 0.0226 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7164* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.5840 -0.0045 0.5729 -0.0045 -0.3635 -0.0098 0.0265 -0.0171 -0.0168 0.0005 -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 -0.5795 0.0255 0.0000 -0.5686 0.0250 0.0000 0.4039 0.0259 0.0494 -0.0443 -0.0434 0.0009 -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 -0.5847 0.0085 -0.5638 -0.0119 0.2731 -0.0079 -0.0142 0.0128 0.0078 -0.0053 0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0131 0.0180 -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 -0.7843 0.0017 0.2109 0.0145 -0.2732 0.0079 -0.0031 0.0150 -0.0006 0.0148 -0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0201 -0.0095 0.0058 108. (0.01011) 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 -0.5220 0.0018 -0.0010 -0.0233 0.0050 0.0908 -0.0196 -0.8473 -0.0075 0.0011 -0.0022 0.0086 0.0020 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0005 0.0018 0.0226 109. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7165* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.2042 0.0016 0.7922 -0.0062 0.3635 0.0098 0.0128 0.0060 -0.0233 0.0232 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 0.0075 -0.0012 0.0000 0.2026 -0.0089 0.0000 -0.7862 0.0346 0.0000 -0.4039 -0.0260 0.0239 0.0155 -0.0601 0.0433 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 13 115.6 164.5 -- -- -- 61.0 344.5 3.4 8. BD ( 1) C 5 - S 13 115.6 44.5 -- -- -- 61.0 224.5 3.4 12. BD ( 1) C 9 - S 13 115.6 284.5 -- -- -- 61.0 104.5 3.4 21. LP ( 1) S 13 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 89. RY*( 2) S 13 0.63 1.43 0.027 1. BD ( 1) C 1 - H 2 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 / 90. RY*( 3) S 13 0.60 1.43 0.026 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 / 90. RY*( 3) S 13 0.58 1.43 0.026 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 / 89. RY*( 2) S 13 0.64 1.43 0.027 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 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) C 1 - H 2 1.98721 -0.72255 109(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72255 105(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72709 4. BD ( 1) C 1 - S 13 1.98631 -0.83006 107(v),102(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72255 101(v),90(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72709 8. BD ( 1) C 5 - S 13 1.98631 -0.83005 99(v),106(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 105(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 -0.72709 12. BD ( 1) C 9 - S 13 1.98631 -0.83006 98(v),103(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30645 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28725 17. CR ( 2) S 13 1.99923 -8.86853 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 -6.17626 21. LP ( 1) S 13 1.97342 -0.75308 100(v),104(v),108(v) 22. RY*( 1) C 1 0.00237 0.91174 23. RY*( 2) C 1 0.00088 0.76723 24. RY*( 3) C 1 0.00042 0.69079 25. RY*( 4) C 1 0.00013 1.53323 26. RY*( 5) C 1 0.00005 1.37095 27. RY*( 6) C 1 0.00002 1.56555 28. RY*( 7) C 1 0.00000 1.44193 29. RY*( 8) C 1 0.00000 2.13235 30. RY*( 9) C 1 0.00000 3.98547 31. RY*( 10) C 1 0.00001 1.93488 32. RY*( 1) H 2 0.00061 0.51082 33. RY*( 2) H 2 0.00005 2.07657 34. RY*( 3) H 2 0.00004 2.09437 35. RY*( 4) H 2 0.00001 2.76139 36. RY*( 1) H 3 0.00060 0.51085 37. RY*( 2) H 3 0.00005 2.11953 38. RY*( 3) H 3 0.00004 2.05140 39. RY*( 4) H 3 0.00001 2.76137 40. RY*( 1) H 4 0.00145 0.48434 41. RY*( 2) H 4 0.00005 2.09400 42. RY*( 3) H 4 0.00003 2.11425 43. RY*( 4) H 4 0.00000 2.74955 44. RY*( 1) C 5 0.00237 0.91165 45. RY*( 2) C 5 0.00088 0.76704 46. RY*( 3) C 5 0.00042 0.69072 47. RY*( 4) C 5 0.00013 1.53350 48. RY*( 5) C 5 0.00005 1.37061 49. RY*( 6) C 5 0.00002 1.56571 50. RY*( 7) C 5 0.00000 3.98466 51. RY*( 8) C 5 0.00000 2.06488 52. RY*( 9) C 5 0.00001 1.55332 53. RY*( 10) C 5 0.00000 1.89203 54. RY*( 1) H 6 0.00060 0.51085 55. RY*( 2) H 6 0.00005 2.07657 56. RY*( 3) H 6 0.00004 2.09436 57. RY*( 4) H 6 0.00001 2.76137 58. RY*( 1) H 7 0.00060 0.51085 59. RY*( 2) H 7 0.00005 2.07658 60. RY*( 3) H 7 0.00004 2.09435 61. RY*( 4) H 7 0.00001 2.76136 62. RY*( 1) H 8 0.00145 0.48435 63. RY*( 2) H 8 0.00004 2.10361 64. RY*( 3) H 8 0.00004 2.10463 65. RY*( 4) H 8 0.00000 2.74956 66. RY*( 1) C 9 0.00237 0.91173 67. RY*( 2) C 9 0.00088 0.76722 68. RY*( 3) C 9 0.00042 0.69082 69. RY*( 4) C 9 0.00013 1.53318 70. RY*( 5) C 9 0.00005 1.37096 71. RY*( 6) C 9 0.00002 1.56556 72. RY*( 7) C 9 0.00000 2.13611 73. RY*( 8) C 9 0.00000 3.98767 74. RY*( 9) C 9 0.00000 1.93236 75. RY*( 10) C 9 0.00001 1.43847 76. RY*( 1) H 10 0.00060 0.51084 77. RY*( 2) H 10 0.00005 2.07661 78. RY*( 3) H 10 0.00004 2.09434 79. RY*( 4) H 10 0.00001 2.76136 80. RY*( 1) H 11 0.00061 0.51083 81. RY*( 2) H 11 0.00005 2.07656 82. RY*( 3) H 11 0.00004 2.09437 83. RY*( 4) H 11 0.00001 2.76139 84. RY*( 1) H 12 0.00145 0.48435 85. RY*( 2) H 12 0.00005 2.09401 86. RY*( 3) H 12 0.00003 2.11425 87. RY*( 4) H 12 0.00000 2.74954 88. RY*( 1) S 13 0.00672 0.32858 89. RY*( 2) S 13 0.00450 0.70721 90. RY*( 3) S 13 0.00450 0.70723 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 0.66084 94. RY*( 7) S 13 0.00012 0.18383 95. RY*( 8) S 13 0.00012 0.18384 96. RY*( 9) S 13 0.00000 3.66841 97. RY*( 10) S 13 0.00000 0.56724 98. BD*( 1) C 1 - H 2 0.00461 0.26955 99. BD*( 1) C 1 - H 3 0.00461 0.26955 100. BD*( 1) C 1 - H 4 0.01011 0.26313 101. BD*( 1) C 1 - S 13 0.02231 -0.06535 102. BD*( 1) C 5 - H 6 0.00461 0.26954 103. BD*( 1) C 5 - H 7 0.00461 0.26954 104. BD*( 1) C 5 - H 8 0.01011 0.26313 105. BD*( 1) C 5 - S 13 0.02231 -0.06536 106. BD*( 1) C 9 - H 10 0.00461 0.26955 107. BD*( 1) C 9 - H 11 0.00461 0.26954 108. BD*( 1) C 9 - H 12 0.01011 0.26313 109. BD*( 1) C 9 - S 13 0.02231 -0.06536 ------------------------------- Total Lewis 41.83521 ( 99.6077%) Valence non-Lewis 0.12489 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 16 15 13 14 17 19 18 20 4 12 Sorting of NBOs: 8 21 7 11 3 9 10 6 1 5 Sorting of NBOs: 2 109 105 101 94 95 108 104 100 107 Sorting of NBOs: 102 103 99 98 106 88 40 84 62 32 Sorting of NBOs: 80 76 36 58 54 97 93 46 24 68 Sorting of NBOs: 89 90 45 67 23 92 91 44 66 22 Sorting of NBOs: 48 26 70 75 28 69 25 47 52 27 Sorting of NBOs: 71 49 53 74 31 38 51 81 33 55 Sorting of NBOs: 59 77 41 85 78 60 56 34 82 63 Sorting of NBOs: 64 86 42 37 29 72 87 43 65 79 Sorting of NBOs: 61 57 39 83 35 96 50 30 73 Reordering of NBOs for storage: 16 15 13 14 17 19 18 20 4 12 Reordering of NBOs for storage: 8 21 7 11 3 9 10 6 1 5 Reordering of NBOs for storage: 2 109 105 101 108 104 100 107 102 103 Reordering of NBOs for storage: 99 98 106 94 95 88 40 84 62 32 Reordering of NBOs for storage: 80 76 36 58 54 97 93 46 24 68 Reordering of NBOs for storage: 89 90 45 67 23 92 91 44 66 22 Reordering of NBOs for storage: 48 26 70 75 28 69 25 47 52 27 Reordering of NBOs for storage: 71 49 53 74 31 38 51 81 33 55 Reordering of NBOs for storage: 59 77 41 85 78 60 56 34 82 63 Reordering of NBOs for storage: 64 86 42 37 29 72 87 43 65 79 Reordering of NBOs for storage: 61 57 39 83 35 96 50 30 73 Labels of output orbitals: CR CR CR CR CR CR CR CR BD BD BD LP BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* 1|1| IMPERIAL COLLEGE-CHWS-270|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|ML4111| 05-Mar-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,savenbo,full) geom=connecti vity||scation_freq||1,1|C,0,1.58400841,-0.44063552,0.26545979|H,0,1.85 153141,-1.43996098,-0.08287324|H,0,2.32913645,0.27698767,-0.08290424|H ,0,1.49223394,-0.41508403,1.35268187|C,0,-1.17362347,-1.15144703,0.265 45279|H,0,-2.17280419,-0.88345025,-0.08293224|H,0,-0.92472245,-2.15557 521,-0.08287424|H,0,-1.10565725,-1.08470506,1.35267387|C,0,-0.41039812 ,1.59209723,0.26544679|H,0,0.32132159,2.32342809,-0.08282824|H,0,-1.40 441222,1.87861627,-0.08298224|H,0,-0.38672391,1.49981637,1.35267087|S, 0,0.00001098,-0.00001006,-0.52117427||Version=EM64W-G09RevD.01|State=1 -A|HF=-517.6832908|RMSD=3.149e-009|Dipole=-0.0000226,-0.0000004,0.3796 51|Quadrupole=1.9199295,1.9197682,-3.8396977,-0.0000768,0.0000245,-0.0 000096|PG=C01 [X(C3H9S1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 20:00:03 2014.