Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.32266 0.56455 -0.04107 H -3.71219 1.58415 -0.02552 H -3.71214 0.04024 -0.91569 H -3.57378 0.03405 0.87906 C -0.98115 -1.05582 -0.08059 C -0.98146 1.41163 1.34125 H 0.11038 -1.06118 -0.09045 H -1.36782 -1.49226 0.84198 H -1.35488 -1.59128 -0.95532 H -1.36855 0.83249 2.18143 H 0.11007 1.42258 1.34132 H -1.35498 2.43703 1.36564 S -1.51461 0.67963 -0.24051 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322664 0.564554 -0.041068 2 1 0 -3.712195 1.584151 -0.025523 3 1 0 -3.712140 0.040238 -0.915686 4 1 0 -3.573779 0.034047 0.879060 5 6 0 -0.981149 -1.055816 -0.080588 6 6 0 -0.981458 1.411628 1.341255 7 1 0 0.110381 -1.061182 -0.090449 8 1 0 -1.367816 -1.492256 0.841979 9 1 0 -1.354880 -1.591279 -0.955323 10 1 0 -1.368549 0.832489 2.181426 11 1 0 0.110069 1.422575 1.341323 12 1 0 -1.354981 2.437028 1.365644 13 16 0 -1.514608 0.679635 -0.240510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091583 1.782149 0.000000 4 H 1.091390 1.800071 1.800082 0.000000 5 C 2.847781 3.798825 3.058927 2.971609 0.000000 6 C 2.847735 3.058556 3.798830 2.971781 2.847792 7 H 3.798849 4.649095 4.062734 3.963901 1.091588 8 H 2.971813 3.963957 3.306627 2.682769 1.091385 9 H 3.058701 4.062612 2.867070 3.306079 1.091584 10 H 2.971504 3.305797 3.963859 2.682668 2.971949 11 H 3.798798 4.062521 4.649110 3.963892 3.058597 12 H 3.058885 2.866915 4.062667 3.306683 3.798854 13 S 1.822660 2.386159 2.386176 2.431133 1.822620 6 7 8 9 10 6 C 0.000000 7 H 3.058869 0.000000 8 H 2.971715 1.800087 0.000000 9 H 3.798837 1.782134 1.800074 0.000000 10 H 1.091388 3.306756 2.683012 3.964092 0.000000 11 H 1.091583 2.866884 3.306014 4.062509 1.800079 12 H 1.091585 4.062630 3.964045 4.649101 1.800063 13 S 1.822647 2.386116 2.431140 2.386110 2.431146 11 12 13 11 H 0.000000 12 H 1.782155 0.000000 13 S 2.386154 2.386135 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9072956 5.9070614 3.6664377 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9408124629 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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) = -517.683286952 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05809 -0.05752 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16085 0.17614 0.17615 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25271 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48794 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58598 0.59306 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80388 0.80389 1.09277 Alpha virt. eigenvalues -- 1.10798 1.10802 1.21619 1.24092 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39901 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84394 1.84394 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38462 2.42226 2.42226 2.59525 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99011 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 -0.25337 -0.68491 0.67279 -0.00020 2 2S 0.00009 -0.01271 -0.03443 0.03395 -0.00035 3 2PX 0.00011 -0.00023 -0.00053 0.00036 -0.00069 4 2PY 0.00000 0.00009 -0.00006 0.00001 0.00000 5 2PZ -0.00001 0.00005 -0.00001 -0.00006 -0.00001 6 3S -0.00004 0.00361 0.01057 -0.01201 0.00524 7 3PX -0.00029 0.00011 0.00083 -0.00189 0.00425 8 3PY 0.00005 -0.00068 0.00025 0.00011 -0.00064 9 3PZ -0.00008 -0.00027 0.00036 0.00008 0.00110 10 4XX -0.00006 0.00231 0.00633 -0.00642 -0.00072 11 4YY 0.00004 0.00225 0.00611 -0.00605 -0.00040 12 4ZZ 0.00004 0.00226 0.00612 -0.00606 -0.00036 13 4XY 0.00000 0.00002 0.00001 0.00000 -0.00011 14 4XZ 0.00000 -0.00001 -0.00003 -0.00001 0.00018 15 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00004 16 2 H 1S -0.00005 0.00008 0.00007 -0.00008 0.00000 17 2S -0.00023 0.00002 -0.00183 0.00134 0.00174 18 3PX -0.00003 0.00007 -0.00002 -0.00002 0.00016 19 3PY 0.00003 -0.00008 -0.00012 0.00012 -0.00014 20 3PZ 0.00001 0.00001 -0.00004 -0.00001 -0.00008 21 3 H 1S -0.00005 0.00000 0.00012 -0.00006 0.00000 22 2S -0.00023 -0.00115 -0.00119 0.00156 0.00174 23 3PX -0.00003 -0.00005 0.00005 0.00000 0.00016 24 3PY -0.00002 0.00005 0.00008 -0.00006 0.00014 25 3PZ -0.00002 0.00001 0.00012 -0.00010 0.00008 26 4 H 1S -0.00003 0.00002 0.00005 -0.00003 -0.00028 27 2S -0.00017 -0.00083 -0.00190 0.00119 0.00123 28 3PX -0.00004 -0.00003 -0.00004 -0.00006 0.00025 29 3PY -0.00001 0.00007 0.00003 -0.00007 0.00007 30 3PZ 0.00002 0.00000 -0.00011 0.00010 -0.00012 31 5 C 1S 0.00001 0.91091 0.04832 0.39224 -0.00020 32 2S 0.00009 0.04582 0.00244 0.01984 -0.00035 33 2PX -0.00004 -0.00021 -0.00011 -0.00002 0.00025 34 2PY 0.00011 0.00063 -0.00001 0.00015 -0.00064 35 2PZ 0.00000 -0.00001 -0.00006 -0.00004 -0.00002 36 3S -0.00004 -0.01448 -0.00083 -0.00766 0.00524 37 3PX 0.00014 0.00055 0.00073 0.00047 -0.00207 38 3PY -0.00025 -0.00126 0.00014 -0.00146 0.00373 39 3PZ -0.00009 -0.00022 0.00040 0.00002 0.00121 40 4XX 0.00003 -0.00817 -0.00043 -0.00359 -0.00039 41 4YY -0.00005 -0.00844 -0.00046 -0.00378 -0.00074 42 4ZZ 0.00004 -0.00815 -0.00044 -0.00355 -0.00035 43 4XY 0.00004 0.00012 0.00000 0.00011 0.00004 44 4XZ 0.00000 0.00001 0.00000 0.00001 -0.00010 45 4YZ 0.00000 0.00002 -0.00001 -0.00002 0.00015 46 6 C 1S 0.00001 -0.30330 0.71730 0.61599 -0.00020 47 2S 0.00009 -0.01522 0.03607 0.03109 -0.00035 48 2PX -0.00004 0.00001 -0.00023 -0.00007 0.00025 49 2PY -0.00005 0.00019 -0.00021 -0.00013 0.00034 50 2PZ -0.00009 0.00021 -0.00045 -0.00029 0.00054 51 3S -0.00004 0.00438 -0.01122 -0.01113 0.00524 52 3PX 0.00014 0.00046 0.00078 0.00049 -0.00206 53 3PY 0.00020 -0.00056 0.00034 0.00097 -0.00292 54 3PZ 0.00017 -0.00007 0.00066 0.00147 -0.00262 55 4XX 0.00003 0.00271 -0.00642 -0.00559 -0.00039 56 4YY 0.00002 0.00270 -0.00646 -0.00563 -0.00034 57 4ZZ -0.00003 0.00276 -0.00659 -0.00576 -0.00076 58 4XY -0.00002 0.00001 -0.00004 -0.00008 0.00007 59 4XZ -0.00003 0.00002 -0.00007 -0.00011 -0.00009 60 4YZ -0.00004 0.00002 -0.00010 -0.00016 -0.00012 61 7 H 1S -0.00005 -0.00012 -0.00005 -0.00003 0.00000 62 2S -0.00023 0.00202 -0.00057 0.00086 0.00174 63 3PX 0.00004 0.00017 0.00006 0.00005 -0.00019 64 3PY -0.00002 0.00005 -0.00005 0.00002 0.00010 65 3PZ 0.00001 0.00002 -0.00003 -0.00001 -0.00008 66 8 H 1S -0.00003 -0.00006 0.00000 -0.00001 -0.00028 67 2S -0.00017 0.00234 0.00010 0.00042 0.00123 68 3PX 0.00000 -0.00007 -0.00006 -0.00001 -0.00003 69 3PY -0.00004 0.00000 -0.00002 -0.00008 0.00026 70 3PZ 0.00002 0.00013 -0.00003 0.00007 -0.00011 71 9 H 1S -0.00005 -0.00012 0.00004 -0.00003 0.00000 72 2S -0.00023 0.00197 0.00078 0.00081 0.00174 73 3PX -0.00001 -0.00010 -0.00004 -0.00002 0.00008 74 3PY -0.00003 -0.00006 0.00006 -0.00001 0.00019 75 3PZ -0.00002 -0.00014 0.00003 -0.00006 0.00008 76 10 H 1S -0.00003 0.00002 -0.00005 -0.00002 -0.00028 77 2S -0.00017 -0.00096 0.00192 0.00103 0.00123 78 3PX 0.00000 -0.00002 -0.00009 -0.00002 -0.00003 79 3PY 0.00000 0.00008 -0.00007 -0.00005 -0.00003 80 3PZ 0.00005 0.00000 0.00005 0.00012 -0.00028 81 11 H 1S -0.00005 0.00000 -0.00012 -0.00005 0.00000 82 2S -0.00023 -0.00123 0.00123 0.00146 0.00174 83 3PX 0.00004 -0.00002 0.00016 0.00009 -0.00019 84 3PY 0.00000 0.00007 -0.00001 -0.00002 0.00002 85 3PZ 0.00002 0.00003 0.00000 -0.00003 -0.00012 86 12 H 1S -0.00005 0.00009 -0.00007 -0.00007 0.00000 87 2S -0.00023 -0.00012 0.00193 0.00119 0.00174 88 3PX -0.00001 0.00001 -0.00010 -0.00004 0.00008 89 3PY 0.00003 -0.00010 0.00008 0.00010 -0.00017 90 3PZ 0.00002 -0.00002 -0.00003 -0.00002 -0.00013 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00005 -0.00001 -0.00026 1.02268 93 2PX -0.00003 -0.00001 -0.00002 0.00000 -0.00293 94 2PY -0.00005 0.00001 -0.00001 -0.00001 -0.00443 95 2PZ 0.00008 0.00001 -0.00001 0.00001 0.00768 96 3S -0.02439 -0.00015 -0.00003 -0.00071 0.08141 97 3PX 0.00005 0.00019 0.00038 -0.00008 -0.00065 98 3PY 0.00007 -0.00038 0.00012 0.00004 -0.00098 99 3PZ -0.00012 -0.00013 0.00022 0.00008 0.00170 100 4S 0.00401 0.00215 0.00049 0.01022 -0.03451 101 4PX -0.00019 0.00048 0.00135 -0.00144 0.00301 102 4PY -0.00028 -0.00178 0.00038 -0.00156 0.00454 103 4PZ 0.00049 0.00015 0.00096 0.00325 -0.00787 104 5XX 0.00845 -0.00008 -0.00003 -0.00034 -0.01665 105 5YY 0.00845 -0.00007 0.00000 -0.00036 -0.01669 106 5ZZ 0.00845 -0.00009 -0.00003 -0.00044 -0.01682 107 5XY 0.00000 -0.00003 0.00003 -0.00003 -0.00005 108 5XZ 0.00000 -0.00002 -0.00001 0.00006 0.00009 109 5YZ 0.00000 0.00003 0.00002 0.00007 0.00013 6 7 8 9 10 O O O O O Eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 1 1 C 1S 0.00004 -0.00009 0.00000 -0.07439 0.05417 2 2S 0.00074 -0.00165 0.00056 0.14044 -0.10503 3 2PX -0.00043 0.00095 -0.00044 0.06358 -0.00315 4 2PY -0.00024 0.00005 0.00004 0.00192 -0.01881 5 2PZ -0.00001 -0.00026 -0.00007 -0.00332 -0.00616 6 3S -0.00181 0.00404 -0.00101 0.11996 -0.10706 7 3PX -0.00044 0.00098 -0.00065 0.01694 -0.00774 8 3PY -0.00010 -0.00006 0.00016 0.00125 -0.00766 9 3PZ -0.00007 -0.00001 -0.00028 -0.00217 -0.00358 10 4XX -0.00065 0.00145 -0.00076 0.00701 0.00125 11 4YY -0.00009 -0.00019 0.00010 -0.00536 0.00241 12 4ZZ 0.00019 -0.00005 0.00003 -0.00550 0.00243 13 4XY -0.00040 0.00006 0.00015 0.00072 -0.00197 14 4XZ -0.00003 -0.00043 -0.00025 -0.00125 -0.00056 15 4YZ 0.00010 0.00003 0.00008 0.00014 0.00001 16 2 H 1S 0.00006 -0.00023 0.00010 0.03588 -0.04369 17 2S 0.00193 -0.00137 -0.00014 0.00091 -0.01301 18 3PX 0.00040 -0.00025 0.00002 0.00257 -0.00235 19 3PY -0.00001 0.00000 0.00000 -0.00370 0.00358 20 3PZ -0.00002 0.00005 0.00007 0.00000 -0.00006 21 3 H 1S 0.00014 -0.00020 0.00010 0.03588 -0.03038 22 2S -0.00025 -0.00235 -0.00014 0.00090 -0.00546 23 3PX -0.00008 -0.00046 0.00002 0.00257 -0.00061 24 3PY 0.00002 -0.00004 -0.00007 0.00185 -0.00186 25 3PZ -0.00001 0.00002 0.00003 0.00320 -0.00251 26 4 H 1S 0.00013 -0.00029 0.00014 0.03743 -0.03485 27 2S 0.00054 -0.00120 0.00147 0.00311 -0.00721 28 3PX 0.00009 -0.00020 0.00038 0.00230 -0.00075 29 3PY 0.00006 -0.00001 0.00002 0.00203 -0.00213 30 3PZ 0.00000 0.00007 -0.00004 -0.00353 0.00265 31 5 C 1S -0.00010 0.00001 0.00000 -0.07440 -0.16087 32 2S 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0.24521 39 3PZ 0.38522 40 4XX -0.00702 41 4YY -0.00440 42 4ZZ -0.00808 43 4XY 0.00313 44 4XZ 0.00388 45 4YZ 0.00560 46 6 C 1S 1.99203 47 2S 0.69063 48 2PX 0.74440 49 2PY 0.73008 50 2PZ 0.61758 51 3S 0.71236 52 3PX 0.37749 53 3PY 0.35781 54 3PZ 0.27260 55 4XX -0.00701 56 4YY -0.00799 57 4ZZ -0.00497 58 4XY 0.00363 59 4XZ 0.00339 60 4YZ 0.00608 61 7 H 1S 0.51495 62 2S 0.25541 63 3PX 0.00826 64 3PY 0.00206 65 3PZ 0.00214 66 8 H 1S 0.51818 67 2S 0.26808 68 3PX 0.00274 69 3PY 0.00324 70 3PZ 0.00632 71 9 H 1S 0.51495 72 2S 0.25541 73 3PX 0.00275 74 3PY 0.00380 75 3PZ 0.00591 76 10 H 1S 0.51818 77 2S 0.26810 78 3PX 0.00274 79 3PY 0.00354 80 3PZ 0.00602 81 11 H 1S 0.51495 82 2S 0.25542 83 3PX 0.00826 84 3PY 0.00217 85 3PZ 0.00203 86 12 H 1S 0.51495 87 2S 0.25542 88 3PX 0.00275 89 3PY 0.00766 90 3PZ 0.00204 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98833 94 2PY 1.98871 95 2PZ 1.99008 96 3S 1.43318 97 3PX 0.93593 98 3PY 0.97015 99 3PZ 1.09296 100 4S 0.35909 101 4PX 0.14009 102 4PY 0.17416 103 4PZ 0.29633 104 5XX 0.01962 105 5YY 0.01405 106 5ZZ -0.00098 107 5XY 0.01922 108 5XZ 0.01610 109 5YZ 0.01799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162915 0.381886 0.381889 0.376175 -0.030102 -0.030104 2 H 0.381886 0.462093 -0.014792 -0.018452 0.002099 -0.000573 3 H 0.381889 -0.014792 0.462078 -0.018449 -0.000573 0.002099 4 H 0.376175 -0.018452 -0.018449 0.492236 -0.004101 -0.004099 5 C -0.030102 0.002099 -0.000573 -0.004101 5.162911 -0.030107 6 C -0.030104 -0.000573 0.002099 -0.004099 -0.030107 5.162916 7 H 0.002099 -0.000053 0.000001 0.000005 0.381893 -0.000573 8 H -0.004101 0.000005 -0.000283 0.004024 0.376164 -0.004100 9 H -0.000573 0.000001 0.001493 -0.000283 0.381886 0.002099 10 H -0.004101 -0.000283 0.000005 0.004024 -0.004099 0.376175 11 H 0.002099 0.000001 -0.000052 0.000005 -0.000574 0.381889 12 H -0.000572 0.001494 0.000001 -0.000283 0.002099 0.381889 13 S 0.250585 -0.030588 -0.030588 -0.032218 0.250642 0.250590 7 8 9 10 11 12 1 C 0.002099 -0.004101 -0.000573 -0.004101 0.002099 -0.000572 2 H -0.000053 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000283 0.001493 0.000005 -0.000052 0.000001 4 H 0.000005 0.004024 -0.000283 0.004024 0.000005 -0.000283 5 C 0.381893 0.376164 0.381886 -0.004099 -0.000574 0.002099 6 C -0.000573 -0.004100 0.002099 0.376175 0.381889 0.381889 7 H 0.462075 -0.018448 -0.014793 -0.000283 0.001494 0.000001 8 H -0.018448 0.492219 -0.018447 0.004022 -0.000283 0.000005 9 H -0.014793 -0.018447 0.462076 0.000005 0.000001 -0.000053 10 H -0.000283 0.004022 0.000005 0.492233 -0.018448 -0.018452 11 H 0.001494 -0.000283 0.000001 -0.018448 0.462086 -0.014792 12 H 0.000001 0.000005 -0.000053 -0.018452 -0.014792 0.462081 13 S -0.030596 -0.032216 -0.030592 -0.032217 -0.030589 -0.030588 13 1 C 0.250585 2 H -0.030588 3 H -0.030588 4 H -0.032218 5 C 0.250642 6 C 0.250590 7 H -0.030596 8 H -0.032216 9 H -0.030592 10 H -0.032217 11 H -0.030589 12 H -0.030588 13 S 14.971334 Mulliken charges: 1 1 C -0.488095 2 H 0.217162 3 H 0.217171 4 H 0.201417 5 C -0.488139 6 C -0.488101 7 H 0.217176 8 H 0.201439 9 H 0.217178 10 H 0.201418 11 H 0.217163 12 H 0.217169 13 S 0.557042 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147655 5 C 0.147655 6 C 0.147649 13 S 0.557042 Electronic spatial extent (au): = 869.1425 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3646 Y= 1.6204 Z= 1.6978 Tot= 8.6876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1070 YY= -24.1275 ZZ= -27.6626 XY= -4.0046 XZ= -0.9048 YZ= 3.6691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1921 YY= -3.8285 ZZ= -7.3636 XY= -4.0046 XZ= -0.9048 YZ= 3.6691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 91.7563 YYY= -32.6014 ZZZ= -12.7990 XYY= 41.2078 XXY= -0.9257 XXZ= -6.9455 XZZ= 46.2550 YZZ= -12.3557 YYZ= -0.7918 XYZ= -3.2194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.7019 YYYY= -200.6493 ZZZZ= -123.7606 XXXY= 37.4768 XXXZ= 21.1297 YYYX= 61.5333 YYYZ= -23.5473 ZZZX= 5.3814 ZZZY= -30.1797 XXYY= -135.2966 XXZZ= -131.3143 YYZZ= -53.2398 XXYZ= -8.6246 YYXZ= -1.4126 ZZXY= 28.4312 N-N= 1.859408124629D+02 E-N=-1.583505675360D+03 KE= 5.151294347683D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167083 120.978256 2 O -10.418270 15.883036 3 O -10.418267 15.883048 4 O -10.418261 15.882770 5 O -8.225610 18.498356 6 O -6.188214 17.505053 7 O -6.188213 17.505054 8 O -6.182101 17.520706 9 O -1.069072 1.909480 10 O -0.920927 1.421193 11 O -0.920919 1.421188 12 O -0.812073 1.816946 13 O -0.668530 1.045145 14 O -0.662155 1.229666 15 O -0.662154 1.229702 16 O -0.622218 1.050830 17 O -0.622207 1.050854 18 O -0.602686 1.076947 19 O -0.580612 1.397919 20 O -0.580606 1.397947 21 O -0.515129 1.860621 22 V -0.176268 1.786031 23 V -0.176253 1.786037 24 V -0.134280 2.058371 25 V -0.099318 1.259217 26 V -0.058094 0.834157 27 V -0.058085 0.834196 28 V -0.057524 0.916026 29 V -0.027763 1.093907 30 V -0.027758 1.093935 31 V -0.004940 1.016627 32 V -0.004917 1.016726 33 V 0.013580 1.038283 34 V 0.160851 2.140503 35 V 0.176141 2.096519 36 V 0.176152 2.096426 37 V 0.233674 1.721839 38 V 0.233678 1.721837 39 V 0.252706 1.741871 40 V 0.372669 2.079758 41 V 0.396430 1.912895 42 V 0.396437 1.912921 43 V 0.455460 1.831623 44 V 0.487940 1.887052 45 V 0.487950 1.887056 46 V 0.563940 2.278681 47 V 0.585984 1.814170 48 V 0.593063 2.123085 49 V 0.593086 2.123123 50 V 0.650379 2.429865 51 V 0.650379 2.429843 52 V 0.655219 2.418193 53 V 0.669361 2.430599 54 V 0.710706 2.499069 55 V 0.710715 2.499132 56 V 0.717308 2.479566 57 V 0.717315 2.479685 58 V 0.718402 2.508241 59 V 0.803884 2.776197 60 V 0.803889 2.776258 61 V 1.092766 2.266930 62 V 1.107983 2.319132 63 V 1.108020 2.319163 64 V 1.216194 2.475698 65 V 1.240923 2.512704 66 V 1.240932 2.512712 67 V 1.317308 2.585748 68 V 1.317317 2.585772 69 V 1.399009 2.682196 70 V 1.749363 3.571056 71 V 1.818882 2.881866 72 V 1.818896 2.881804 73 V 1.825595 3.154450 74 V 1.825744 2.832271 75 V 1.843940 3.127107 76 V 1.843940 3.127131 77 V 1.873097 3.216706 78 V 1.873103 3.216719 79 V 1.897313 3.267728 80 V 1.913137 3.548091 81 V 1.913150 3.548192 82 V 2.149988 3.284822 83 V 2.149996 3.284835 84 V 2.152240 3.250636 85 V 2.153361 3.310252 86 V 2.163883 3.353570 87 V 2.163896 3.353585 88 V 2.384624 3.474167 89 V 2.422256 3.506785 90 V 2.422261 3.506795 91 V 2.595255 3.785816 92 V 2.595264 3.785822 93 V 2.621321 3.804467 94 V 2.633009 3.774124 95 V 2.638846 3.793498 96 V 2.638853 3.793504 97 V 2.937298 5.040741 98 V 2.990114 4.939142 99 V 2.990118 4.939139 100 V 3.186947 5.071949 101 V 3.202441 5.067504 102 V 3.202442 5.067509 103 V 3.218420 5.054063 104 V 3.226146 5.083282 105 V 3.226146 5.083291 106 V 3.702368 12.397143 107 V 4.206395 10.207288 108 V 4.239932 9.992069 109 V 4.239939 9.992075 Total kinetic energy from orbitals= 5.151294347683D+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: Title Card Required 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 4.06515 5 C 1 px Val( 2p) 0.99826 -0.35782 6 C 1 px Ryd( 3p) 0.00208 0.42725 7 C 1 py Val( 2p) 1.31623 -0.32484 8 C 1 py Ryd( 3p) 0.00075 0.46080 9 C 1 pz Val( 2p) 1.31058 -0.32298 10 C 1 pz Ryd( 3p) 0.00070 0.44579 11 C 1 dxy Ryd( 3d) 0.00028 1.86578 12 C 1 dxz Ryd( 3d) 0.00036 1.83239 13 C 1 dyz Ryd( 3d) 0.00073 2.17824 14 C 1 dx2y2 Ryd( 3d) 0.00146 2.00292 15 C 1 dz2 Ryd( 3d) 0.00097 2.11872 16 H 2 S Val( 1S) 0.70160 -0.09035 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00014 2.16402 19 H 2 py Ryd( 2p) 0.00031 2.72234 20 H 2 pz Ryd( 2p) 0.00004 2.11233 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) 0.00014 2.16401 24 H 3 py Ryd( 2p) 0.00011 2.27830 25 H 3 pz Ryd( 2p) 0.00025 2.55641 26 H 4 S Val( 1S) 0.71950 -0.10095 27 H 4 S Ryd( 2S) 0.00141 0.45780 28 H 4 px Ryd( 2p) 0.00011 2.10301 29 H 4 py Ryd( 2p) 0.00011 2.27875 30 H 4 pz Ryd( 2p) 0.00027 2.60908 31 C 5 S Cor( 1S) 1.99943 -10.30669 32 C 5 S Val( 2S) 1.21218 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95244 34 C 5 S Ryd( 4S) 0.00002 4.06515 35 C 5 px Val( 2p) 1.29007 -0.32815 36 C 5 px Ryd( 3p) 0.00099 0.46149 37 C 5 py Val( 2p) 1.02313 -0.35468 38 C 5 py Ryd( 3p) 0.00184 0.42641 39 C 5 pz Val( 2p) 1.31192 -0.32285 40 C 5 pz Ryd( 3p) 0.00071 0.44589 41 C 5 dxy Ryd( 3d) 0.00053 1.78177 42 C 5 dxz Ryd( 3d) 0.00055 1.97728 43 C 5 dyz Ryd( 3d) 0.00052 2.03000 44 C 5 dx2y2 Ryd( 3d) 0.00122 2.08626 45 C 5 dz2 Ryd( 3d) 0.00098 2.12275 46 C 6 S Cor( 1S) 1.99943 -10.30668 47 C 6 S Val( 2S) 1.21218 -0.55114 48 C 6 S Ryd( 3S) 0.00152 0.95245 49 C 6 S Ryd( 4S) 0.00002 4.06515 50 C 6 px Val( 2p) 1.29009 -0.32813 51 C 6 px Ryd( 3p) 0.00099 0.46152 52 C 6 py Val( 2p) 1.26413 -0.33005 53 C 6 py Ryd( 3p) 0.00119 0.45422 54 C 6 pz Val( 2p) 1.07086 -0.34747 55 C 6 pz Ryd( 3p) 0.00135 0.41810 56 C 6 dxy Ryd( 3d) 0.00052 1.93702 57 C 6 dxz Ryd( 3d) 0.00055 1.82211 58 C 6 dyz Ryd( 3d) 0.00088 1.96821 59 C 6 dx2y2 Ryd( 3d) 0.00074 2.25938 60 C 6 dz2 Ryd( 3d) 0.00110 2.01133 61 H 7 S Val( 1S) 0.70159 -0.09035 62 H 7 S Ryd( 2S) 0.00058 0.44965 63 H 7 px Ryd( 2p) 0.00037 2.81374 64 H 7 py Ryd( 2p) 0.00008 2.07248 65 H 7 pz Ryd( 2p) 0.00004 2.11248 66 H 8 S Val( 1S) 0.71949 -0.10094 67 H 8 S Ryd( 2S) 0.00141 0.45778 68 H 8 px Ryd( 2p) 0.00007 2.19356 69 H 8 py Ryd( 2p) 0.00014 2.18584 70 H 8 pz Ryd( 2p) 0.00027 2.61143 71 H 9 S Val( 1S) 0.70159 -0.09035 72 H 9 S Ryd( 2S) 0.00058 0.44965 73 H 9 px Ryd( 2p) 0.00007 2.19542 74 H 9 py Ryd( 2p) 0.00018 2.24623 75 H 9 pz Ryd( 2p) 0.00025 2.55704 76 H 10 S Val( 1S) 0.71949 -0.10095 77 H 10 S Ryd( 2S) 0.00141 0.45779 78 H 10 px Ryd( 2p) 0.00007 2.19376 79 H 10 py Ryd( 2p) 0.00013 2.29445 80 H 10 pz Ryd( 2p) 0.00028 2.50262 81 H 11 S Val( 1S) 0.70160 -0.09035 82 H 11 S Ryd( 2S) 0.00058 0.44965 83 H 11 px Ryd( 2p) 0.00037 2.81376 84 H 11 py Ryd( 2p) 0.00005 2.11091 85 H 11 pz Ryd( 2p) 0.00007 2.07402 86 H 12 S Val( 1S) 0.70160 -0.09034 87 H 12 S Ryd( 2S) 0.00058 0.44966 88 H 12 px Ryd( 2p) 0.00007 2.19535 89 H 12 py Ryd( 2p) 0.00035 2.72871 90 H 12 pz Ryd( 2p) 0.00007 2.07466 91 S 13 S Cor( 1S) 2.00000 -88.28725 92 S 13 S Cor( 2S) 1.99923 -8.86852 93 S 13 S Val( 3S) 1.54955 -0.91682 94 S 13 S Ryd( 4S) 0.00229 0.67069 95 S 13 S Ryd( 5S) 0.00001 3.65486 96 S 13 px Cor( 2p) 1.99990 -6.18028 97 S 13 px Val( 3p) 1.02649 -0.40541 98 S 13 px Ryd( 4p) 0.00252 0.19138 99 S 13 py Cor( 2p) 1.99990 -6.17972 100 S 13 py Val( 3p) 1.09994 -0.41258 101 S 13 py Ryd( 4p) 0.00317 0.19215 102 S 13 pz Cor( 2p) 1.99992 -6.17772 103 S 13 pz Val( 3p) 1.36346 -0.43831 104 S 13 pz Ryd( 4p) 0.00551 0.19501 105 S 13 dxy Ryd( 3d) 0.00498 0.69176 106 S 13 dxz Ryd( 3d) 0.00453 0.68419 107 S 13 dyz Ryd( 3d) 0.00492 0.71869 108 S 13 dx2y2 Ryd( 3d) 0.00944 0.83983 109 S 13 dz2 Ryd( 3d) 0.00740 0.78614 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84554 1.99943 4.83724 0.00886 6.84554 H 2 0.29732 0.00000 0.70160 0.00107 0.70268 H 3 0.29733 0.00000 0.70160 0.00107 0.70267 H 4 0.27861 0.00000 0.71950 0.00189 0.72139 C 5 -0.84558 1.99943 4.83729 0.00886 6.84558 C 6 -0.84554 1.99943 4.83725 0.00886 6.84554 H 7 0.29734 0.00000 0.70159 0.00107 0.70266 H 8 0.27862 0.00000 0.71949 0.00189 0.72138 H 9 0.29734 0.00000 0.70159 0.00107 0.70266 H 10 0.27861 0.00000 0.71949 0.00189 0.72139 H 11 0.29732 0.00000 0.70160 0.00107 0.70268 H 12 0.29733 0.00000 0.70160 0.00107 0.70267 S 13 0.91684 9.99896 5.03945 0.04475 15.08316 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 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) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.72) H 9 1S( 0.70) H 10 1S( 0.72) H 11 1S( 0.70) H 12 1S( 0.70) 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 -0.2939 -0.0154 0.8047 -0.0062 0.0196 0.0002 -0.0057 0.0003 -0.0001 -0.0176 -0.0121 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0116 -0.0198 0.0001 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 -0.2939 -0.0154 -0.4201 0.0029 -0.6866 0.0054 0.0026 0.0051 0.0167 -0.0031 0.0130 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0116 0.0099 0.0172 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 -0.1772 -0.0216 -0.4165 -0.0004 0.7224 0.0007 0.0011 -0.0019 -0.0164 -0.0035 0.0130 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0089 0.0104 -0.0181 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 0.8909 -0.0030 0.0440 0.0056 -0.0763 -0.0098 0.0032 -0.0055 0.0001 0.0316 -0.0183 ( 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 -0.0076 0.0012 0.0000 -0.8976 0.0258 0.0000 -0.0642 -0.0179 0.0000 0.1112 0.0311 0.0162 -0.0281 -0.0041 0.0639 -0.0342 5. (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 0.8569 -0.0003 0.0083 -0.0166 -0.0002 0.0000 0.0073 -0.0010 0.0001 0.0170 -0.0121 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0226 0.0039 0.0007 6. (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 -0.3106 0.0072 -0.3240 -0.0203 0.7247 0.0002 0.0032 -0.0142 -0.0080 0.0015 0.0134 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0062 0.0123 -0.0181 7. (1.98721) BD ( 1) C 5 - H 9 ( 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 -0.3055 0.0083 -0.4123 -0.0135 -0.6863 0.0050 0.0040 0.0144 0.0102 0.0011 0.0127 ( 35.17%) 0.5931* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0055 0.0141 0.0173 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 -0.2742 0.0061 0.8503 -0.0006 -0.0566 -0.0100 -0.0186 0.0016 -0.0038 -0.0259 -0.0185 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 0.2585 -0.0251 0.0000 -0.8643 0.0173 0.0000 0.0917 0.0319 -0.0307 0.0056 -0.0251 -0.0590 -0.0351 9. (1.99412) BD ( 1) C 6 - H 10 ( 64.23%) 0.8014* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.3109 0.0072 -0.4644 0.0100 0.6437 0.0177 0.0107 -0.0099 -0.0147 -0.0043 0.0034 ( 35.77%) 0.5981* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0062 0.0095 -0.0197 10. (1.98721) BD ( 1) C 6 - H 11 ( 64.83%) 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 0.8568 -0.0003 -0.0042 0.0084 -0.0069 0.0143 -0.0028 -0.0068 0.0018 0.0184 -0.0096 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0226 -0.0025 -0.0031 11. (1.98721) BD ( 1) C 6 - H 12 ( 64.83%) 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 -0.3053 0.0083 0.8005 0.0024 0.0124 0.0142 -0.0144 0.0037 -0.0049 -0.0120 -0.0099 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0055 -0.0220 -0.0035 12. (1.98631) BD ( 1) C 6 - S 13 ( 48.67%) 0.6976* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.2741 -0.0061 0.3775 -0.0089 0.7641 0.0044 -0.0079 -0.0169 -0.0232 0.0026 -0.0219 ( 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 0.0076 -0.0012 0.0000 -0.2584 0.0251 0.0000 -0.3541 0.0363 0.0000 -0.7937 -0.0010 -0.0105 -0.0293 -0.0395 0.0032 -0.0614 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 0.0000 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 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 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99990) 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. (1.99990) 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. (1.99992) 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 0.2237 0.0114 0.0000 0.3376 0.0172 0.0000 -0.5858 -0.0299 -0.0026 0.0045 0.0068 0.0011 -0.0052 22. (0.00237) RY*( 1) C 1 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 -0.0156 -0.5649 0.0036 0.1642 -0.0062 -0.2855 0.1389 -0.2413 -0.0704 0.1108 -0.0170 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0096 0.7783 0.0055 0.4484 0.3769 0.2171 0.0313 0.0270 0.0467 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 -0.0195 0.5264 -0.0029 0.3631 0.0051 -0.6301 -0.1692 0.2936 0.0759 0.0846 -0.0996 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.09( 25.28%)d82.03( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 0.0194 -0.5021 -0.0018 -0.0085 0.0032 0.0148 -0.4092 0.7101 0.1638 -0.1991 0.0055 26. (0.00005) RY*( 5) C 1 s( 16.51%)p 1.75( 28.86%)d 3.31( 54.63%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 28. (0.00000) RY*( 7) C 1 s( 97.91%)p 0.01( 0.96%)d 0.01( 1.13%) 29. (0.00000) RY*( 8) C 1 s( 0.01%)p 1.00( 0.50%)d99.99( 99.49%) 30. (0.00001) RY*( 9) C 1 s( 27.14%)p 0.67( 18.18%)d 2.01( 54.68%) 31. (0.00000) RY*(10) C 1 s( 4.28%)p 1.03( 4.42%)d21.32( 91.30%) 32. (0.00061) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1760 0.0832 -0.0571 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.12( 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 0.1760 0.0077 -0.1006 37. (0.00005) RY*( 2) H 3 s( 4.04%)p23.77( 95.96%) 38. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 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 0.1337 -0.0228 0.0396 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( 9.51%) 0.0000 -0.0165 0.6897 0.0328 0.0087 0.3461 -0.0132 -0.4661 -0.0066 -0.3009 0.0254 0.0229 -0.2479 -0.1785 -0.0246 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.68%)d 0.24( 19.32%) 0.0000 0.0000 0.0001 0.0000 0.0091 0.7384 0.0033 0.2671 0.0054 0.4359 0.2711 -0.0349 0.2110 -0.2665 0.0542 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0042 0.1401 -0.0193 0.6305 0.0047 -0.6236 -0.1755 -0.0401 0.3075 0.0520 -0.0899 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.13( 25.29%)d82.08( 73.81%) 0.0000 -0.0133 -0.0276 0.0898 -0.0085 0.1693 0.0174 -0.4731 0.0037 0.0034 -0.1582 -0.1086 0.7188 0.4286 0.0292 48. (0.00005) RY*( 5) C 5 s( 16.51%)p 1.75( 28.86%)d 3.31( 54.64%) 49. (0.00002) RY*( 6) C 5 s( 5.25%)p 3.47( 18.21%)d14.57( 76.54%) 50. (0.00000) RY*( 7) C 5 s( 0.06%)p13.63( 0.83%)d99.99( 99.11%) 51. (0.00000) RY*( 8) C 5 s( 97.72%)p 0.01( 0.99%)d 0.01( 1.29%) 52. (0.00001) RY*( 9) C 5 s( 25.52%)p 0.81( 20.59%)d 2.11( 53.89%) 53. (0.00000) RY*(10) C 5 s( 0.80%)p 1.69( 1.36%)d99.99( 97.84%) 54. (0.00237) RY*( 1) C 6 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 0.0087 0.3462 0.0124 0.4940 0.0081 0.2524 -0.0325 -0.0106 -0.0272 0.0118 0.3049 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0001 0.0000 -0.0091 -0.7385 0.0063 0.5112 0.0002 0.0124 0.1058 0.2520 -0.1796 0.2933 -0.0073 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0042 0.1401 0.0057 0.2233 0.0190 -0.8582 0.1227 0.1317 0.1978 -0.0427 -0.2536 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.10( 25.28%)d82.08( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 -0.0085 0.1690 -0.0119 0.2343 -0.0132 0.4110 0.1732 0.0827 0.1494 -0.0628 -0.8217 58. (0.00005) RY*( 5) C 6 s( 16.51%)p 1.75( 28.87%)d 3.31( 54.62%) 59. (0.00001) RY*( 6) C 6 s( 9.20%)p 1.54( 14.17%)d 8.33( 76.63%) 60. (0.00001) RY*( 7) C 6 s( 16.09%)p 0.89( 14.30%)d 4.32( 69.60%) 61. (0.00000) RY*( 8) C 6 s( 8.40%)p 0.60( 5.04%)d10.31( 86.56%) 62. (0.00000) RY*( 9) C 6 s( 0.05%)p99.99( 7.94%)d99.99( 92.01%) 63. (0.00000) RY*(10) C 6 s( 95.60%)p 0.01( 0.51%)d 0.04( 3.90%) 64. (0.00061) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0146 0.1949 -0.0544 65. (0.00005) RY*( 2) H 7 s( 3.21%)p30.12( 96.79%) 66. (0.00004) RY*( 3) H 7 s( 0.82%)p99.99( 99.18%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0675 0.1164 0.0430 69. (0.00004) RY*( 2) H 8 s( 0.55%)p99.99( 99.45%) 70. (0.00004) RY*( 3) H 8 s( 1.39%)p70.76( 98.61%) 71. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 72. (0.00060) RY*( 1) H 9 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0571 0.1690 -0.0967 73. (0.00005) RY*( 2) H 9 s( 0.37%)p99.99( 99.63%) 74. (0.00005) RY*( 3) H 9 s( 3.66%)p26.29( 96.34%) 75. (0.00001) RY*( 4) H 9 s( 0.13%)p99.99( 99.87%) 76. (0.00145) RY*( 1) H 10 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0675 -0.0956 -0.0792 77. (0.00004) RY*( 2) H 10 s( 0.77%)p99.99( 99.23%) 78. (0.00004) RY*( 3) H 10 s( 1.17%)p84.48( 98.83%) 79. (0.00000) RY*( 4) H 10 s( 0.10%)p99.99( 99.90%) 80. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0146 -0.0507 -0.1959 81. (0.00004) RY*( 2) H 11 s( 0.28%)p99.99( 99.72%) 82. (0.00005) RY*( 3) H 11 s( 3.76%)p25.58( 96.24%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00060) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0571 -0.0011 -0.1947 85. (0.00005) RY*( 2) H 12 s( 0.32%)p99.99( 99.68%) 86. (0.00005) RY*( 3) H 12 s( 3.72%)p25.89( 96.28%) 87. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 88. (0.00672) RY*( 1) S 13 s( 23.80%)p 1.43( 34.11%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4877 0.0032 0.0000 -0.0124 0.1831 0.0000 -0.0187 0.2762 0.0000 0.0324 -0.4793 0.1674 -0.2903 -0.4382 -0.0707 0.3340 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 -0.0021 -0.0034 0.0000 -0.0402 -0.0630 0.0000 -0.0240 -0.0375 0.8677 0.4750 0.0799 0.0133 0.0857 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0444 0.0696 0.0000 -0.0093 -0.0146 0.0000 0.0116 0.0183 -0.1866 0.4187 -0.5132 0.7176 -0.0637 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 0.0003 0.0000 0.0000 -0.0675 0.0391 0.0000 0.0511 -0.0299 0.0000 0.0037 -0.0020 -0.2498 0.5535 -0.3984 -0.6777 -0.0601 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 -0.0438 0.0256 0.0000 -0.0544 0.0315 0.0000 -0.0481 0.0278 -0.2759 0.2930 0.3327 0.0705 0.8443 93. (0.00075) RY*( 6) S 13 s( 70.44%)p 0.38( 26.89%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8380 0.0453 0.0000 0.0059 -0.1628 0.0000 0.0088 -0.2456 0.0000 -0.0153 0.4263 -0.0422 0.0730 0.1106 0.0181 -0.0841 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0169 0.0000 0.0386 0.8649 0.0000 0.0220 0.4919 0.0686 0.0411 -0.0193 -0.0154 -0.0272 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 0.0422 0.9446 0.0000 -0.0063 -0.1406 0.0000 0.0125 0.2798 0.0349 -0.0577 0.0457 -0.0303 -0.0141 96. (0.00000) RY*( 9) S 13 s( 5.81%)p 6.70( 38.97%)d 9.50( 55.22%) 97. (0.00000) RY*(10) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 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 0.2939 0.0154 -0.8047 0.0062 -0.0196 -0.0002 0.0057 -0.0003 0.0001 0.0176 0.0121 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0116 0.0198 -0.0001 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 0.2939 0.0154 0.4201 -0.0029 0.6866 -0.0054 -0.0026 -0.0051 -0.0167 0.0031 -0.0130 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0116 -0.0099 -0.0172 100. (0.01010) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.1772 0.0216 0.4165 0.0004 -0.7224 -0.0007 -0.0011 0.0019 0.0164 0.0035 -0.0130 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0089 -0.0104 0.0181 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 0.8909 -0.0030 0.0440 0.0056 -0.0763 -0.0098 0.0032 -0.0055 0.0001 0.0316 -0.0183 ( 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 -0.8976 0.0258 0.0000 -0.0642 -0.0179 0.0000 0.1112 0.0311 0.0162 -0.0281 -0.0041 0.0639 -0.0342 102. (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 -0.8569 0.0003 -0.0083 0.0166 0.0002 0.0000 -0.0073 0.0010 -0.0001 -0.0170 0.0121 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0226 -0.0039 -0.0007 103. (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 0.3106 -0.0072 0.3240 0.0203 -0.7247 -0.0002 -0.0032 0.0142 0.0080 -0.0015 -0.0134 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0062 -0.0123 0.0181 104. (0.00461) BD*( 1) C 5 - H 9 ( 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 0.3055 -0.0083 0.4123 0.0135 0.6863 -0.0050 -0.0040 -0.0144 -0.0102 -0.0011 -0.0127 ( 64.83%) -0.8051* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0055 -0.0141 -0.0173 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 -0.2742 0.0061 0.8503 -0.0006 -0.0566 -0.0100 -0.0186 0.0016 -0.0038 -0.0259 -0.0185 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0075 0.0012 0.0000 0.2585 -0.0251 0.0000 -0.8643 0.0173 0.0000 0.0917 0.0319 -0.0307 0.0056 -0.0251 -0.0590 -0.0351 106. (0.01011) BD*( 1) C 6 - H 10 ( 35.77%) 0.5981* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.3109 -0.0072 0.4644 -0.0100 -0.6437 -0.0177 -0.0107 0.0099 0.0147 0.0043 -0.0034 ( 64.23%) -0.8014* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0062 -0.0095 0.0197 107. (0.00461) BD*( 1) C 6 - H 11 ( 35.17%) 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 -0.8568 0.0003 0.0042 -0.0084 0.0069 -0.0143 0.0028 0.0068 -0.0018 -0.0184 0.0096 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0226 0.0025 0.0031 108. (0.00461) BD*( 1) C 6 - H 12 ( 35.17%) 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 0.3053 -0.0083 -0.8005 -0.0024 -0.0124 -0.0142 0.0144 -0.0037 0.0049 0.0120 0.0099 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0055 0.0220 0.0035 109. (0.02231) BD*( 1) C 6 - S 13 ( 51.33%) 0.7165* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.2741 -0.0061 0.3775 -0.0089 0.7641 0.0044 -0.0079 -0.0169 -0.0232 0.0026 -0.0219 ( 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 -0.2584 0.0251 0.0000 -0.3541 0.0363 0.0000 -0.7937 -0.0010 -0.0105 -0.0293 -0.0395 0.0032 -0.0614 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 96.3 3.6 -- -- -- 80.8 185.4 3.4 8. BD ( 1) C 5 - S 13 95.0 107.1 -- -- -- 82.0 285.4 3.4 12. BD ( 1) C 6 - S 13 150.2 233.9 -- -- -- 26.4 53.7 3.4 21. LP ( 1) S 13 -- -- 145.3 56.5 -- -- -- -- 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 0.61 1.43 0.026 1. BD ( 1) C 1 - H 2 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 89. RY*( 2) S 13 0.57 1.43 0.026 2. BD ( 1) C 1 - H 3 /109. BD*( 1) C 6 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 7 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 6 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 6 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 7 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 7. BD ( 1) C 5 - H 9 / 90. RY*( 3) S 13 0.62 1.43 0.027 7. BD ( 1) C 5 - H 9 /109. BD*( 1) C 6 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 98. BD*( 1) C 1 - H 2 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 /108. BD*( 1) C 6 - H 12 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 6 - S 13 0.54 0.76 0.018 10. BD ( 1) C 6 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 11. BD ( 1) C 6 - H 12 / 90. RY*( 3) S 13 0.65 1.43 0.027 11. BD ( 1) C 6 - H 12 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 6 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 12. BD ( 1) C 6 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 6 - S 13 /104. BD*( 1) C 5 - H 9 1.21 1.10 0.033 12. BD ( 1) C 6 - 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 / 64. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 68. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 / 72. RY*( 1) H 9 0.63 10.82 0.074 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 6 / 76. RY*( 1) H 10 0.61 10.79 0.073 15. CR ( 1) C 6 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 6 / 84. RY*( 1) H 12 0.63 10.82 0.074 15. CR ( 1) C 6 /109. BD*( 1) C 6 - 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 /103. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /106. BD*( 1) C 6 - H 10 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 105(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72255 109(v),89(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72709 4. BD ( 1) C 1 - S 13 1.98631 -0.83004 102(v),107(v),105(g),109(g) 5. BD ( 1) C 5 - H 7 1.98721 -0.72255 101(v) 6. BD ( 1) C 5 - H 8 1.99412 -0.72709 7. BD ( 1) C 5 - H 9 1.98721 -0.72255 109(v),90(v) 8. BD ( 1) C 5 - S 13 1.98631 -0.83008 98(v),108(v),101(g),109(g) 9. BD ( 1) C 6 - H 10 1.99412 -0.72709 10. BD ( 1) C 6 - H 11 1.98721 -0.72255 101(v) 11. BD ( 1) C 6 - H 12 1.98721 -0.72255 105(v),90(v) 12. BD ( 1) C 6 - S 13 1.98631 -0.83005 99(v),104(v),105(g),101(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 -10.30645 105(g),64(v),72(v),68(v) 15. CR ( 1) C 6 1.99942 -10.30645 109(g),80(v),84(v),76(v) 16. CR ( 1) S 13 2.00000 -88.28725 17. CR ( 2) S 13 1.99923 -8.86854 18. CR ( 3) S 13 1.99990 -6.18028 19. CR ( 4) S 13 1.99990 -6.17972 20. CR ( 5) S 13 1.99992 -6.17770 21. LP ( 1) S 13 1.97342 -0.75308 103(v),106(v),100(v) 22. RY*( 1) C 1 0.00237 0.91168 23. RY*( 2) C 1 0.00088 0.76709 24. RY*( 3) C 1 0.00042 0.69078 25. RY*( 4) C 1 0.00013 1.53342 26. RY*( 5) C 1 0.00005 1.37078 27. RY*( 6) C 1 0.00002 1.56569 28. RY*( 7) C 1 0.00000 3.98896 29. RY*( 8) C 1 0.00000 2.06736 30. RY*( 9) C 1 0.00001 1.43803 31. RY*( 10) C 1 0.00000 2.00032 32. RY*( 1) H 2 0.00061 0.51083 33. RY*( 2) H 2 0.00005 2.07655 34. RY*( 3) H 2 0.00004 2.09438 35. RY*( 4) H 2 0.00001 2.76138 36. RY*( 1) H 3 0.00060 0.51084 37. RY*( 2) H 3 0.00005 2.04788 38. RY*( 3) H 3 0.00004 2.12307 39. RY*( 4) H 3 0.00001 2.76137 40. RY*( 1) H 4 0.00145 0.48435 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 0.91167 45. RY*( 2) C 5 0.00088 0.76720 46. RY*( 3) C 5 0.00042 0.69081 47. RY*( 4) C 5 0.00013 1.53329 48. RY*( 5) C 5 0.00005 1.37089 49. RY*( 6) C 5 0.00002 1.51988 50. RY*( 7) C 5 0.00000 2.07515 51. RY*( 8) C 5 0.00000 3.98497 52. RY*( 9) C 5 0.00001 1.40747 53. RY*( 10) C 5 0.00000 2.07270 54. RY*( 1) C 6 0.00237 0.91165 55. RY*( 2) C 6 0.00088 0.76705 56. RY*( 3) C 6 0.00042 0.69074 57. RY*( 4) C 6 0.00013 1.53354 58. RY*( 5) C 6 0.00005 1.37059 59. RY*( 6) C 6 0.00001 1.59443 60. RY*( 7) C 6 0.00001 1.58997 61. RY*( 8) C 6 0.00000 1.88109 62. RY*( 9) C 6 0.00000 2.10667 63. RY*( 10) C 6 0.00000 3.88837 64. RY*( 1) H 7 0.00061 0.51085 65. RY*( 2) H 7 0.00005 2.07657 66. RY*( 3) H 7 0.00004 2.09436 67. RY*( 4) H 7 0.00001 2.76137 68. RY*( 1) H 8 0.00145 0.48432 69. RY*( 2) H 8 0.00004 2.10853 70. RY*( 3) H 8 0.00004 2.09974 71. RY*( 4) H 8 0.00000 2.74953 72. RY*( 1) H 9 0.00060 0.51085 73. RY*( 2) H 9 0.00005 2.12589 74. RY*( 3) H 9 0.00005 2.04503 75. RY*( 4) H 9 0.00001 2.76137 76. RY*( 1) H 10 0.00145 0.48434 77. RY*( 2) H 10 0.00004 2.10618 78. RY*( 3) H 10 0.00004 2.10206 79. RY*( 4) H 10 0.00000 2.74955 80. RY*( 1) H 11 0.00060 0.51086 81. RY*( 2) H 11 0.00004 2.12647 82. RY*( 3) H 11 0.00005 2.04444 83. RY*( 4) H 11 0.00001 2.76136 84. RY*( 1) H 12 0.00060 0.51085 85. RY*( 2) H 12 0.00005 2.12627 86. RY*( 3) H 12 0.00005 2.04468 87. RY*( 4) H 12 0.00001 2.76137 88. RY*( 1) S 13 0.00672 0.32855 89. RY*( 2) S 13 0.00450 0.70722 90. RY*( 3) S 13 0.00450 0.70722 91. RY*( 4) S 13 0.00137 0.78727 92. RY*( 5) S 13 0.00137 0.78725 93. RY*( 6) S 13 0.00075 0.66086 94. RY*( 7) S 13 0.00012 0.18381 95. RY*( 8) S 13 0.00012 0.18381 96. RY*( 9) S 13 0.00000 0.56719 97. RY*( 10) S 13 0.00000 3.66849 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 0.01010 0.26313 101. BD*( 1) C 1 - S 13 0.02231 -0.06537 102. BD*( 1) C 5 - H 7 0.00461 0.26954 103. BD*( 1) C 5 - H 8 0.01011 0.26314 104. BD*( 1) C 5 - H 9 0.00461 0.26954 105. BD*( 1) C 5 - S 13 0.02231 -0.06535 106. BD*( 1) C 6 - H 10 0.01011 0.26313 107. BD*( 1) C 6 - H 11 0.00461 0.26955 108. BD*( 1) C 6 - H 12 0.00461 0.26954 109. BD*( 1) C 6 - S 13 0.02231 -0.06536 ------------------------------- Total Lewis 41.83521 ( 99.6076%) 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 1|1| IMPERIAL COLLEGE-CHWS-114|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|NL411|0 3-Mar-2014|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivi ty||Title Card Required||1,1|C,0,-3.32266412,0.5645538,-0.04106801|H,0 ,-3.7121945,1.58415098,-0.02552341|H,0,-3.71213964,0.04023828,-0.91568 576|H,0,-3.57377941,0.03404656,0.87906014|C,0,-0.98114879,-1.05581606, -0.08058827|C,0,-0.98145842,1.41162837,1.34125491|H,0,0.11038125,-1.06 118198,-0.09044888|H,0,-1.36781552,-1.49225573,0.84197947|H,0,-1.35488 047,-1.59127921,-0.9553226|H,0,-1.36854879,0.83248917,2.18142554|H,0,0 .11006942,1.42257541,1.3413229|H,0,-1.3549806,2.43702753,1.36564433|S, 0,-1.51460796,0.67963498,-0.24050993||Version=EM64W-G09RevD.01|HF=-517 .683287|RMSD=4.293e-009|Dipole=-0.1192676,-0.1799971,0.3123327|Quadrup ole=8.3210175,-2.8463775,-5.47464,-2.9773237,-0.6726981,2.7279039|PG=C 01 [X(C3H9S1)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 20:02:06 2014.