Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88858/Gau-22007.inp" -scrdir="/home/scan-user-1/run/88858/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622933.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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 -0.59723 0.86867 -0.03022 H -0.98637 1.88842 -0.01539 H -0.98686 0.34391 -0.9045 H -0.8486 0.33887 0.89025 C 1.74359 -0.75268 -0.06885 C 1.74423 1.71542 1.35182 H 2.83512 -0.75849 -0.07845 H 1.35654 -1.18856 0.85382 H 1.36984 -1.28837 -0.94343 H 1.35687 1.13681 2.19222 H 2.83576 1.72594 1.35194 H 1.3711 2.74097 1.37573 S 1.21087 0.98292 -0.22964 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597231 0.868666 -0.030223 2 1 0 -0.986372 1.888420 -0.015385 3 1 0 -0.986859 0.343905 -0.904503 4 1 0 -0.848595 0.338874 0.890249 5 6 0 1.743592 -0.752675 -0.068848 6 6 0 1.744227 1.715416 1.351815 7 1 0 2.835120 -0.758489 -0.078454 8 1 0 1.356541 -1.188558 0.853821 9 1 0 1.369840 -1.288365 -0.943433 10 1 0 1.356867 1.136805 2.192224 11 1 0 2.835756 1.725939 1.351936 12 1 0 1.371097 2.740968 1.375726 13 16 0 1.210874 0.982915 -0.229637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091581 1.782150 0.000000 4 H 1.091390 1.800069 1.800077 0.000000 5 C 2.847752 3.798808 3.058786 2.971663 0.000000 6 C 2.847708 3.058650 3.798795 2.971639 2.847763 7 H 3.798815 4.649076 4.062653 3.963880 1.091586 8 H 2.971688 3.963906 3.306308 2.682723 1.091385 9 H 3.058775 4.062631 2.867028 3.306320 1.091583 10 H 2.971476 3.305939 3.963768 2.682517 2.971891 11 H 3.798774 4.062589 4.649077 3.963779 3.058591 12 H 3.058843 2.867000 4.062673 3.306475 3.798827 13 S 1.822653 2.386154 2.386170 2.431120 1.822612 6 7 8 9 10 6 C 0.000000 7 H 3.058745 0.000000 8 H 2.971761 1.800081 0.000000 9 H 3.798819 1.782134 1.800072 0.000000 10 H 1.091387 3.306562 2.683027 3.964084 0.000000 11 H 1.091580 2.866775 3.306129 4.062469 1.800077 12 H 1.091584 4.062536 3.964060 4.649089 1.800058 13 S 1.822639 2.386110 2.431130 2.386103 2.431133 11 12 13 11 H 0.000000 12 H 1.782155 0.000000 13 S 2.386147 2.386129 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): 5.9073500 5.9071211 3.6665066 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 185.9417281481 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683274395 A.U. after 13 cycles NFock= 13 Conv=0.47D-09 -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 -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00491 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48794 0.48796 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59305 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71733 0.71840 0.80389 0.80390 1.09276 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21619 1.24093 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39900 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89731 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42225 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63885 2.63886 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 4.23994 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 0.84782 -0.17092 0.48779 -0.00020 2 2S 0.00009 0.04264 -0.00860 0.02465 -0.00035 3 2PX 0.00011 0.00064 -0.00012 0.00022 -0.00069 4 2PY 0.00000 0.00003 0.00010 0.00003 0.00000 5 2PZ -0.00001 -0.00002 0.00007 -0.00005 -0.00001 6 3S -0.00004 -0.01332 0.00277 -0.00917 0.00524 7 3PX -0.00029 -0.00118 0.00029 -0.00167 0.00425 8 3PY 0.00005 -0.00002 -0.00073 -0.00007 -0.00064 9 3PZ -0.00008 -0.00025 -0.00038 0.00003 0.00110 10 4XX -0.00006 -0.00787 0.00160 -0.00471 -0.00072 11 4YY 0.00004 -0.00757 0.00152 -0.00440 -0.00040 12 4ZZ 0.00004 -0.00758 0.00154 -0.00440 -0.00036 13 4XY 0.00000 -0.00001 0.00001 0.00001 -0.00011 14 4XZ 0.00000 0.00003 0.00000 -0.00001 0.00018 15 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00004 16 2 H 1S -0.00005 -0.00010 0.00007 -0.00004 0.00000 17 2S -0.00023 0.00198 0.00029 0.00108 0.00174 18 3PX -0.00003 -0.00001 0.00007 0.00000 0.00016 19 3PY 0.00003 0.00016 -0.00006 0.00008 -0.00014 20 3PZ 0.00001 0.00003 0.00003 -0.00001 -0.00008 21 3 H 1S -0.00005 -0.00012 -0.00003 -0.00004 0.00000 22 2S -0.00023 0.00175 -0.00104 0.00101 0.00174 23 3PX -0.00003 -0.00003 -0.00006 -0.00001 0.00016 24 3PY -0.00002 -0.00011 0.00003 -0.00003 0.00014 25 3PZ -0.00002 -0.00014 -0.00001 -0.00007 0.00008 26 4 H 1S -0.00003 -0.00005 0.00001 -0.00001 -0.00028 27 2S -0.00017 0.00225 -0.00042 0.00067 0.00123 28 3PX -0.00004 0.00003 0.00000 -0.00007 0.00025 29 3PY -0.00001 -0.00006 0.00007 -0.00004 0.00007 30 3PZ 0.00002 0.00013 0.00001 0.00008 -0.00012 31 5 C 1S 0.00001 -0.22831 0.71688 0.64801 -0.00020 32 2S 0.00009 -0.01147 0.03603 0.03270 -0.00035 33 2PX -0.00004 0.00016 -0.00015 -0.00010 0.00025 34 2PY 0.00011 -0.00014 0.00054 0.00033 -0.00064 35 2PZ 0.00000 0.00005 0.00002 -0.00005 -0.00002 36 3S -0.00004 0.00340 -0.01103 -0.01166 0.00524 37 3PX 0.00014 -0.00075 0.00015 0.00069 -0.00206 38 3PY -0.00025 -0.00006 -0.00084 -0.00175 0.00373 39 3PZ -0.00009 -0.00031 -0.00034 0.00000 0.00121 40 4XX 0.00003 0.00203 -0.00642 -0.00588 -0.00039 41 4YY -0.00005 0.00210 -0.00660 -0.00615 -0.00074 42 4ZZ 0.00004 0.00204 -0.00640 -0.00584 -0.00035 43 4XY 0.00004 -0.00002 0.00008 0.00014 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00010 45 4YZ 0.00000 0.00000 0.00003 -0.00001 0.00015 46 6 C 1S 0.00001 -0.46371 -0.66545 0.57279 -0.00020 47 2S 0.00009 -0.02330 -0.03347 0.02892 -0.00035 48 2PX -0.00004 0.00020 0.00010 -0.00008 0.00025 49 2PY -0.00005 0.00012 0.00027 -0.00009 0.00034 50 2PZ -0.00009 0.00030 0.00041 -0.00026 0.00054 51 3S -0.00004 0.00706 0.01045 -0.01049 0.00524 52 3PX 0.00014 -0.00076 0.00004 0.00069 -0.00207 53 3PY 0.00020 0.00003 -0.00086 0.00079 -0.00292 54 3PZ 0.00017 -0.00030 -0.00065 0.00145 -0.00262 55 4XX 0.00003 0.00414 0.00597 -0.00520 -0.00039 56 4YY 0.00002 0.00417 0.00598 -0.00525 -0.00034 57 4ZZ -0.00003 0.00425 0.00612 -0.00537 -0.00076 58 4XY -0.00002 0.00002 0.00005 -0.00007 0.00007 59 4XZ -0.00003 0.00004 0.00007 -0.00011 -0.00009 60 4YZ -0.00004 0.00005 0.00009 -0.00015 -0.00012 61 7 H 1S -0.00005 0.00008 -0.00008 -0.00007 0.00000 62 2S -0.00023 0.00012 0.00182 0.00136 0.00174 63 3PX 0.00004 -0.00009 0.00012 0.00011 -0.00019 64 3PY -0.00002 0.00004 0.00005 0.00003 0.00010 65 3PZ 0.00001 0.00002 0.00004 -0.00001 -0.00008 66 8 H 1S -0.00003 0.00002 -0.00005 -0.00002 -0.00028 67 2S -0.00017 -0.00068 0.00200 0.00111 0.00123 68 3PX 0.00000 0.00008 -0.00005 -0.00003 -0.00003 69 3PY -0.00004 0.00001 0.00002 -0.00008 0.00026 70 3PZ 0.00002 0.00000 0.00011 0.00010 -0.00011 71 9 H 1S -0.00005 -0.00001 -0.00012 -0.00006 0.00000 72 2S -0.00023 -0.00113 0.00134 0.00144 0.00174 73 3PX -0.00001 0.00006 -0.00007 -0.00005 0.00008 74 3PY -0.00003 -0.00004 -0.00007 -0.00002 0.00019 75 3PZ -0.00002 0.00000 -0.00012 -0.00009 0.00008 76 10 H 1S -0.00003 0.00003 0.00004 -0.00002 -0.00028 77 2S -0.00017 -0.00132 -0.00177 0.00090 0.00123 78 3PX 0.00000 0.00009 0.00002 -0.00003 -0.00003 79 3PY 0.00000 0.00003 0.00011 -0.00003 -0.00003 80 3PZ 0.00005 -0.00002 -0.00004 0.00012 -0.00028 81 11 H 1S -0.00005 0.00010 0.00006 -0.00006 0.00000 82 2S -0.00023 -0.00051 -0.00189 0.00115 0.00174 83 3PX 0.00004 -0.00013 -0.00010 0.00010 -0.00019 84 3PY 0.00000 -0.00002 0.00007 0.00000 0.00002 85 3PZ 0.00002 -0.00001 0.00004 -0.00002 -0.00012 86 12 H 1S -0.00005 0.00003 0.00012 -0.00005 0.00000 87 2S -0.00023 -0.00154 -0.00104 0.00131 0.00174 88 3PX -0.00001 0.00009 0.00005 -0.00004 0.00008 89 3PY 0.00003 -0.00003 -0.00015 0.00008 -0.00017 90 3PZ 0.00002 0.00003 0.00000 -0.00003 -0.00013 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00002 0.00002 -0.00026 1.02268 93 2PX -0.00003 0.00002 0.00000 0.00000 -0.00294 94 2PY -0.00005 0.00000 0.00002 0.00000 -0.00442 95 2PZ 0.00008 0.00001 0.00001 0.00001 0.00768 96 3S -0.02439 -0.00007 0.00005 -0.00072 0.08141 97 3PX 0.00005 -0.00043 0.00007 0.00002 -0.00065 98 3PY 0.00007 0.00000 -0.00040 -0.00006 -0.00098 99 3PZ -0.00012 -0.00015 -0.00021 0.00006 0.00170 100 4S 0.00401 0.00095 -0.00073 0.01039 -0.03451 101 4PX -0.00019 -0.00169 0.00035 -0.00107 0.00301 102 4PY -0.00028 -0.00015 -0.00136 -0.00197 0.00453 103 4PZ 0.00049 -0.00030 -0.00098 0.00323 -0.00787 104 5XX 0.00845 -0.00001 0.00002 -0.00035 -0.01665 105 5YY 0.00845 -0.00005 0.00002 -0.00037 -0.01669 106 5ZZ 0.00845 -0.00004 0.00004 -0.00045 -0.01682 107 5XY 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 108 5XZ 0.00000 0.00002 -0.00003 0.00005 0.00009 109 5YZ 0.00000 -0.00001 0.00000 0.00008 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 0.00003 -0.00009 0.00000 -0.07439 0.06314 2 2S 0.00055 -0.00173 0.00056 0.14045 -0.12242 3 2PX -0.00032 0.00099 -0.00044 0.06358 -0.00367 4 2PY -0.00023 0.00007 0.00004 0.00189 -0.01877 5 2PZ -0.00003 -0.00026 -0.00007 -0.00331 -0.00535 6 3S -0.00135 0.00421 -0.00101 0.11996 -0.12478 7 3PX -0.00033 0.00102 -0.00065 0.01694 -0.00902 8 3PY -0.00011 -0.00005 0.00016 0.00125 -0.00754 9 3PZ -0.00007 0.00000 -0.00028 -0.00217 -0.00337 10 4XX -0.00049 0.00151 -0.00076 0.00701 0.00145 11 4YY -0.00011 -0.00018 0.00010 -0.00536 0.00281 12 4ZZ 0.00019 -0.00007 0.00003 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0.00560 46 6 C 1S 1.99203 47 2S 0.69063 48 2PX 0.74439 49 2PY 0.73004 50 2PZ 0.61764 51 3S 0.71235 52 3PX 0.37747 53 3PY 0.35777 54 3PZ 0.27264 55 4XX -0.00701 56 4YY -0.00799 57 4ZZ -0.00498 58 4XY 0.00363 59 4XZ 0.00339 60 4YZ 0.00608 61 7 H 1S 0.51495 62 2S 0.25542 63 3PX 0.00826 64 3PY 0.00206 65 3PZ 0.00214 66 8 H 1S 0.51818 67 2S 0.26810 68 3PX 0.00274 69 3PY 0.00324 70 3PZ 0.00632 71 9 H 1S 0.51495 72 2S 0.25542 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 0.00767 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 0.93597 98 3PY 0.97003 99 3PZ 1.09305 100 4S 0.35911 101 4PX 0.14014 102 4PY 0.17402 103 4PZ 0.29642 104 5XX 0.01962 105 5YY 0.01407 106 5ZZ -0.00100 107 5XY 0.01921 108 5XZ 0.01610 109 5YZ 0.01800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162910 0.381890 0.381889 0.376171 -0.030112 -0.030114 2 H 0.381890 0.462081 -0.014791 -0.018450 0.002099 -0.000572 3 H 0.381889 -0.014791 0.462079 -0.018450 -0.000572 0.002099 4 H 0.376171 -0.018450 -0.018450 0.492236 -0.004101 -0.004101 5 C -0.030112 0.002099 -0.000572 -0.004101 5.162908 -0.030112 6 C -0.030114 -0.000572 0.002099 -0.004101 -0.030112 5.162908 7 H 0.002099 -0.000052 0.000001 0.000005 0.381890 -0.000573 8 H -0.004101 0.000005 -0.000283 0.004024 0.376173 -0.004099 9 H -0.000572 0.000001 0.001494 -0.000283 0.381891 0.002099 10 H -0.004102 -0.000283 0.000005 0.004025 -0.004099 0.376172 11 H 0.002099 0.000001 -0.000053 0.000005 -0.000573 0.381889 12 H -0.000571 0.001494 0.000001 -0.000283 0.002099 0.381891 13 S 0.250603 -0.030590 -0.030589 -0.032214 0.250598 0.250603 7 8 9 10 11 12 1 C 0.002099 -0.004101 -0.000572 -0.004102 0.002099 -0.000571 2 H -0.000052 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000283 0.001494 0.000005 -0.000053 0.000001 4 H 0.000005 0.004024 -0.000283 0.004025 0.000005 -0.000283 5 C 0.381890 0.376173 0.381891 -0.004099 -0.000573 0.002099 6 C -0.000573 -0.004099 0.002099 0.376172 0.381889 0.381891 7 H 0.462085 -0.018449 -0.014792 -0.000283 0.001495 0.000001 8 H -0.018449 0.492228 -0.018450 0.004022 -0.000283 0.000005 9 H -0.014792 -0.018450 0.462083 0.000005 0.000001 -0.000052 10 H -0.000283 0.004022 0.000005 0.492234 -0.018448 -0.018452 11 H 0.001495 -0.000283 0.000001 -0.018448 0.462085 -0.014791 12 H 0.000001 0.000005 -0.000052 -0.018452 -0.014791 0.462080 13 S -0.030591 -0.032213 -0.030592 -0.032214 -0.030589 -0.030592 13 1 C 0.250603 2 H -0.030590 3 H -0.030589 4 H -0.032214 5 C 0.250598 6 C 0.250603 7 H -0.030591 8 H -0.032213 9 H -0.030592 10 H -0.032214 11 H -0.030589 12 H -0.030592 13 S 14.971369 Mulliken charges: 1 1 C -0.488090 2 H 0.217168 3 H 0.217169 4 H 0.201416 5 C -0.488090 6 C -0.488089 7 H 0.217166 8 H 0.201420 9 H 0.217168 10 H 0.201418 11 H 0.217162 12 H 0.217171 13 S 0.557010 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147663 5 C 0.147664 6 C 0.147663 13 S 0.557010 Electronic spatial extent (au): = 666.3343 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7255 Y= 3.0789 Z= 1.7507 Tot= 5.9055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0260 YY= -22.6969 ZZ= -27.6273 XY= 1.8468 XZ= 3.7763 YZ= 4.2159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0907 YY= 0.4199 ZZ= -4.5106 XY= 1.8468 XZ= 3.7763 YZ= 4.2159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.8639 YYY= -53.9822 ZZZ= -13.7102 XYY= -23.8568 XXY= -16.4908 XXZ= 0.5301 XZZ= -29.0579 YZZ= -20.6621 YYZ= 1.3362 XYZ= 7.9288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.5804 YYYY= -253.3848 ZZZZ= -124.3002 XXXY= -48.3371 XXXZ= -22.2398 YYYX= -49.4161 YYYZ= -23.7889 ZZZX= -30.4841 ZZZY= -34.7275 XXYY= -98.1499 XXZZ= -84.6377 YYZZ= -63.2688 XXYZ= 1.1264 YYXZ= 0.6218 ZZXY= -13.9160 N-N= 1.859417281481D+02 E-N=-1.583507588323D+03 KE= 5.151295270936D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167081 120.978256 2 O -10.418266 15.883046 3 O -10.418265 15.883046 4 O -10.418258 15.882759 5 O -8.225609 18.498355 6 O -6.188212 17.505051 7 O -6.188212 17.505054 8 O -6.182100 17.520704 9 O -1.069074 1.909484 10 O -0.920927 1.421198 11 O -0.920921 1.421192 12 O -0.812073 1.816946 13 O -0.668531 1.045143 14 O -0.662156 1.229682 15 O -0.662154 1.229694 16 O -0.622217 1.050837 17 O -0.622207 1.050858 18 O -0.602687 1.076950 19 O -0.580612 1.397924 20 O -0.580607 1.397948 21 O -0.515129 1.860638 22 V -0.176265 1.786057 23 V -0.176252 1.786038 24 V -0.134276 2.058235 25 V -0.099317 1.259346 26 V -0.058088 0.834205 27 V -0.058081 0.834216 28 V -0.057526 0.916030 29 V -0.027761 1.093875 30 V -0.027755 1.093938 31 V -0.004945 1.016605 32 V -0.004910 1.016773 33 V 0.013581 1.038278 34 V 0.160857 2.140490 35 V 0.176152 2.096424 36 V 0.176155 2.096443 37 V 0.233684 1.721813 38 V 0.233692 1.721827 39 V 0.252713 1.741867 40 V 0.372671 2.079772 41 V 0.396438 1.912950 42 V 0.396440 1.912911 43 V 0.455451 1.831616 44 V 0.487940 1.887063 45 V 0.487957 1.887042 46 V 0.563947 2.278687 47 V 0.585989 1.814191 48 V 0.593054 2.123083 49 V 0.593094 2.123121 50 V 0.650380 2.429829 51 V 0.650381 2.429894 52 V 0.655221 2.418201 53 V 0.669359 2.430594 54 V 0.710709 2.498946 55 V 0.710721 2.499145 56 V 0.717315 2.479548 57 V 0.717327 2.479806 58 V 0.718403 2.508247 59 V 0.803890 2.776210 60 V 0.803895 2.776269 61 V 1.092761 2.266918 62 V 1.107993 2.319148 63 V 1.108019 2.319169 64 V 1.216194 2.475700 65 V 1.240926 2.512710 66 V 1.240936 2.512720 67 V 1.317307 2.585748 68 V 1.317317 2.585774 69 V 1.398999 2.682190 70 V 1.749368 3.571093 71 V 1.818882 2.881853 72 V 1.818898 2.881776 73 V 1.825601 3.154441 74 V 1.825744 2.832286 75 V 1.843945 3.127150 76 V 1.843948 3.127134 77 V 1.873101 3.216699 78 V 1.873105 3.216706 79 V 1.897313 3.267731 80 V 1.913141 3.548110 81 V 1.913158 3.548225 82 V 2.149990 3.284827 83 V 2.149999 3.284841 84 V 2.152245 3.250624 85 V 2.153361 3.310271 86 V 2.163885 3.353575 87 V 2.163901 3.353593 88 V 2.384629 3.474173 89 V 2.422253 3.506788 90 V 2.422265 3.506800 91 V 2.595260 3.785820 92 V 2.595267 3.785825 93 V 2.621324 3.804472 94 V 2.633013 3.774130 95 V 2.638850 3.793504 96 V 2.638856 3.793508 97 V 2.937303 5.040741 98 V 2.990119 4.939151 99 V 2.990123 4.939148 100 V 3.186951 5.071953 101 V 3.202441 5.067516 102 V 3.202444 5.067511 103 V 3.218420 5.054074 104 V 3.226153 5.083290 105 V 3.226154 5.083300 106 V 3.702373 12.397146 107 V 4.206405 10.207294 108 V 4.239939 9.992077 109 V 4.239941 9.992088 Total kinetic energy from orbitals= 5.151295270936D+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 (1703935025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30668 2 C 1 S Val( 2S) 1.21218 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95246 4 C 1 S Ryd( 4S) 0.00002 4.06515 5 C 1 px Val( 2p) 0.99825 -0.35783 6 C 1 px Ryd( 3p) 0.00208 0.42725 7 C 1 py Val( 2p) 1.31625 -0.32484 8 C 1 py Ryd( 3p) 0.00075 0.46083 9 C 1 pz Val( 2p) 1.31057 -0.32298 10 C 1 pz Ryd( 3p) 0.00070 0.44577 11 C 1 dxy Ryd( 3d) 0.00028 1.86560 12 C 1 dxz Ryd( 3d) 0.00036 1.83252 13 C 1 dyz Ryd( 3d) 0.00073 2.17798 14 C 1 dx2y2 Ryd( 3d) 0.00146 2.00313 15 C 1 dz2 Ryd( 3d) 0.00097 2.11883 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) 0.00014 2.16384 19 H 2 py Ryd( 2p) 0.00031 2.72255 20 H 2 pz Ryd( 2p) 0.00004 2.11232 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 2.16407 24 H 3 py Ryd( 2p) 0.00011 2.27858 25 H 3 pz Ryd( 2p) 0.00025 2.55607 26 H 4 S Val( 1S) 0.71950 -0.10096 27 H 4 S Ryd( 2S) 0.00141 0.45780 28 H 4 px Ryd( 2p) 0.00011 2.10309 29 H 4 py Ryd( 2p) 0.00011 2.27830 30 H 4 pz Ryd( 2p) 0.00027 2.60945 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21217 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95246 34 C 5 S Ryd( 4S) 0.00002 4.06516 35 C 5 px Val( 2p) 1.29013 -0.32813 36 C 5 px Ryd( 3p) 0.00099 0.46152 37 C 5 py Val( 2p) 1.02308 -0.35468 38 C 5 py Ryd( 3p) 0.00184 0.42642 39 C 5 pz Val( 2p) 1.31189 -0.32284 40 C 5 pz Ryd( 3p) 0.00071 0.44590 41 C 5 dxy Ryd( 3d) 0.00052 1.78168 42 C 5 dxz Ryd( 3d) 0.00055 1.97752 43 C 5 dyz Ryd( 3d) 0.00052 2.02978 44 C 5 dx2y2 Ryd( 3d) 0.00122 2.08637 45 C 5 dz2 Ryd( 3d) 0.00098 2.12272 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 0.95246 49 C 6 S Ryd( 4S) 0.00002 4.06515 50 C 6 px Val( 2p) 1.29007 -0.32813 51 C 6 px Ryd( 3p) 0.00099 0.46152 52 C 6 py Val( 2p) 1.26406 -0.33006 53 C 6 py Ryd( 3p) 0.00119 0.45423 54 C 6 pz Val( 2p) 1.07095 -0.34746 55 C 6 pz Ryd( 3p) 0.00135 0.41810 56 C 6 dxy Ryd( 3d) 0.00052 1.93675 57 C 6 dxz Ryd( 3d) 0.00055 1.82234 58 C 6 dyz Ryd( 3d) 0.00088 1.96799 59 C 6 dx2y2 Ryd( 3d) 0.00074 2.25955 60 C 6 dz2 Ryd( 3d) 0.00110 2.01145 61 H 7 S Val( 1S) 0.70160 -0.09035 62 H 7 S Ryd( 2S) 0.00058 0.44966 63 H 7 px Ryd( 2p) 0.00037 2.81375 64 H 7 py Ryd( 2p) 0.00008 2.07248 65 H 7 pz Ryd( 2p) 0.00004 2.11247 66 H 8 S Val( 1S) 0.71949 -0.10095 67 H 8 S Ryd( 2S) 0.00141 0.45778 68 H 8 px Ryd( 2p) 0.00007 2.19375 69 H 8 py Ryd( 2p) 0.00014 2.18554 70 H 8 pz Ryd( 2p) 0.00027 2.61154 71 H 9 S Val( 1S) 0.70160 -0.09035 72 H 9 S Ryd( 2S) 0.00058 0.44965 73 H 9 px Ryd( 2p) 0.00007 2.19545 74 H 9 py Ryd( 2p) 0.00018 2.24638 75 H 9 pz Ryd( 2p) 0.00025 2.55688 76 H 10 S Val( 1S) 0.71950 -0.10095 77 H 10 S Ryd( 2S) 0.00141 0.45779 78 H 10 px Ryd( 2p) 0.00007 2.19387 79 H 10 py Ryd( 2p) 0.00012 2.29409 80 H 10 pz Ryd( 2p) 0.00028 2.50288 81 H 11 S Val( 1S) 0.70160 -0.09034 82 H 11 S Ryd( 2S) 0.00058 0.44965 83 H 11 px Ryd( 2p) 0.00037 2.81377 84 H 11 py Ryd( 2p) 0.00005 2.11090 85 H 11 pz Ryd( 2p) 0.00007 2.07403 86 H 12 S Val( 1S) 0.70160 -0.09034 87 H 12 S Ryd( 2S) 0.00058 0.44965 88 H 12 px Ryd( 2p) 0.00007 2.19518 89 H 12 py Ryd( 2p) 0.00035 2.72890 90 H 12 pz Ryd( 2p) 0.00007 2.07465 91 S 13 S Cor( 1S) 2.00000 -88.28724 92 S 13 S Cor( 2S) 1.99923 -8.86853 93 S 13 S Val( 3S) 1.54955 -0.91681 94 S 13 S Ryd( 4S) 0.00229 0.67068 95 S 13 S Ryd( 5S) 0.00001 3.65487 96 S 13 px Cor( 2p) 1.99990 -6.18028 97 S 13 px Val( 3p) 1.02657 -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) 1.09965 -0.41255 101 S 13 py Ryd( 4p) 0.00317 0.19217 102 S 13 pz Cor( 2p) 1.99992 -6.17772 103 S 13 pz Val( 3p) 1.36365 -0.43833 104 S 13 pz Ryd( 4p) 0.00551 0.19502 105 S 13 dxy Ryd( 3d) 0.00497 0.69166 106 S 13 dxz Ryd( 3d) 0.00453 0.68422 107 S 13 dyz Ryd( 3d) 0.00492 0.71876 108 S 13 dx2y2 Ryd( 3d) 0.00944 0.83994 109 S 13 dz2 Ryd( 3d) 0.00740 0.78606 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84554 1.99943 4.83725 0.00887 6.84554 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 0.71950 0.00189 0.72139 C 5 -0.84557 1.99943 4.83727 0.00886 6.84557 C 6 -0.84555 1.99943 4.83726 0.00887 6.84555 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.27861 0.00000 0.71949 0.00189 0.72139 H 9 0.29733 0.00000 0.70160 0.00107 0.70267 H 10 0.27861 0.00000 0.71950 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 0.91686 9.99896 5.03943 0.04475 15.08314 ======================================================================= * 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 0.12488 ( 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 -0.2936 -0.0154 0.8048 -0.0062 0.0190 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 -0.2940 -0.0154 -0.4205 0.0029 -0.6863 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 0.5219 -0.0018 0.0010 -0.1774 -0.0216 -0.4159 -0.0004 0.7226 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 0.0436 0.0056 -0.0762 -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 -0.0075 0.0012 0.0000 -0.8977 0.0258 0.0000 -0.0637 -0.0179 0.0000 0.1112 0.0311 0.0161 -0.0281 -0.0040 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 -0.0004 0.0079 -0.0166 0.0000 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 -0.3109 0.0072 -0.3235 -0.0203 0.7248 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 -0.4124 -0.0135 -0.6862 0.0051 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 -0.2739 0.0061 0.8504 -0.0006 -0.0570 -0.0099 -0.0185 0.0016 -0.0039 -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 -0.0076 0.0012 0.0000 0.2582 -0.0251 0.0000 -0.8643 0.0173 0.0000 0.0921 0.0319 -0.0306 0.0056 -0.0252 -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 -0.3111 0.0072 -0.4640 0.0100 0.6438 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 -0.0045 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 -0.3050 0.0083 0.8007 0.0024 0.0120 0.0142 -0.0144 0.0037 -0.0050 -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 0.2742 -0.0061 0.3777 -0.0089 0.7639 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 0.0075 -0.0012 0.0000 -0.2585 0.0251 0.0000 -0.3544 0.0363 0.0000 -0.7936 -0.0010 -0.0106 -0.0293 -0.0396 0.0033 -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 0.2239 0.0114 0.0000 0.3372 0.0172 0.0000 -0.5860 -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 0.0328 -0.0156 -0.5648 0.0036 0.1645 -0.0062 -0.2855 0.1388 -0.2413 -0.0702 0.1110 -0.0169 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0096 0.7785 0.0055 0.4481 0.3769 0.2170 0.0313 0.0272 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 0.2069 0.1136 -0.0195 0.5266 -0.0029 0.3626 0.0051 -0.6303 -0.1691 0.2937 0.0757 0.0844 -0.0997 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.09( 25.28%)d82.01( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0194 -0.5021 -0.0018 -0.0083 0.0032 0.0147 -0.4087 0.7104 0.1634 -0.1996 0.0054 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( 17.89%)d 4.59( 82.11%) 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( 0.51%)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( 4.43%)d21.31( 91.29%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1761 0.0831 -0.0571 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.11( 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 0.0076 -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( 9.50%) 0.0000 -0.0165 0.6897 0.0328 0.0087 0.3461 -0.0132 -0.4663 -0.0066 -0.3006 0.0256 0.0227 -0.2479 -0.1783 -0.0244 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 0.0091 0.7385 0.0033 0.2671 0.0054 0.4360 0.2712 -0.0349 0.2109 -0.2662 0.0540 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 0.1404 -0.0193 0.6302 0.0047 -0.6238 -0.1755 -0.0399 0.3074 0.0516 -0.0901 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.11( 25.28%)d82.09( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 -0.0085 0.1690 0.0174 -0.4731 0.0037 0.0036 -0.1587 -0.1081 0.7192 0.4281 0.0286 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 49. (0.00002) RY*( 6) C 5 s( 5.25%)p 3.47( 18.20%)d14.59( 76.56%) 50. (0.00000) RY*( 7) C 5 s( 0.06%)p13.59( 0.82%)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( 20.58%)d 2.11( 53.90%) 53. (0.00000) RY*(10) C 5 s( 0.81%)p 1.68( 1.36%)d99.99( 97.82%) 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 0.3463 0.0124 0.4940 0.0081 0.2522 -0.0325 -0.0106 -0.0270 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 0.0000 0.0000 -0.0091 -0.7383 0.0063 0.5114 0.0001 0.0121 0.1057 0.2519 -0.1796 0.2934 -0.0073 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0042 0.1403 0.0057 0.2229 0.0190 -0.8583 0.1228 0.1318 0.1976 -0.0427 -0.2538 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.10( 25.28%)d82.05( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 -0.0085 0.1691 -0.0119 0.2344 -0.0132 0.4110 0.1733 0.0827 0.1487 -0.0627 -0.8217 58. (0.00005) RY*( 5) C 6 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 59. (0.00001) RY*( 6) C 6 s( 9.19%)p 1.54( 14.16%)d 8.34( 76.65%) 60. (0.00001) RY*( 7) C 6 s( 16.10%)p 0.89( 14.31%)d 4.32( 69.60%) 61. (0.00000) RY*( 8) C 6 s( 8.41%)p 0.60( 5.05%)d10.29( 86.54%) 62. (0.00000) RY*( 9) C 6 s( 0.05%)p99.99( 7.95%)d99.99( 92.00%) 63. (0.00000) RY*(10) C 6 s( 95.60%)p 0.01( 0.51%)d 0.04( 3.90%) 64. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0147 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 0.1165 0.0429 69. (0.00004) RY*( 2) H 8 s( 0.55%)p99.99( 99.45%) 70. (0.00004) RY*( 3) H 8 s( 1.39%)p70.73( 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 -0.0570 0.1690 -0.0968 73. (0.00005) RY*( 2) H 9 s( 0.37%)p99.99( 99.63%) 74. (0.00005) RY*( 3) H 9 s( 3.67%)p26.28( 96.33%) 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 -0.0676 -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%)p84.51( 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 -0.0509 -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%)p25.59( 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 -0.0012 -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( 23.81%)p 1.43( 34.10%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4877 0.0032 0.0000 -0.0124 0.1833 0.0000 -0.0186 0.2759 0.0000 0.0324 -0.4794 0.1674 -0.2906 -0.4378 -0.0703 0.3344 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 -0.0022 -0.0034 0.0000 -0.0402 -0.0630 0.0000 -0.0240 -0.0375 0.8680 0.4744 0.0801 0.0136 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 -0.1865 0.4189 -0.5130 0.7176 -0.0633 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 0.0675 -0.0392 0.0000 -0.0511 0.0296 0.0000 -0.0036 0.0021 0.2488 -0.5533 0.3991 0.6778 0.0598 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 0.0000 0.0000 0.0000 -0.0438 0.0255 0.0000 -0.0544 0.0315 0.0000 -0.0480 0.0279 -0.2758 0.2933 0.3332 0.0700 0.8440 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 0.0059 -0.1630 0.0000 0.0088 -0.2453 0.0000 -0.0153 0.4264 -0.0422 0.0733 0.1104 0.0177 -0.0843 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 -0.0170 0.0000 0.0387 0.8652 0.0000 0.0220 0.4914 0.0687 0.0410 -0.0193 -0.0153 -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 0.9445 0.0000 -0.0063 -0.1406 0.0000 0.0125 0.2801 0.0349 -0.0577 0.0457 -0.0303 -0.0142 96. (0.00000) RY*( 9) S 13 s( 5.81%)p 6.71( 38.98%)d 9.50( 55.21%) 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 0.2936 0.0154 -0.8048 0.0062 -0.0190 -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 0.2940 0.0154 0.4205 -0.0029 0.6863 -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. (0.01011) 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 -0.5219 0.0018 -0.0010 0.1774 0.0216 0.4159 0.0004 -0.7226 -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 0.0436 0.0056 -0.0762 -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 -0.0075 0.0012 0.0000 -0.8977 0.0258 0.0000 -0.0637 -0.0179 0.0000 0.1112 0.0311 0.0161 -0.0281 -0.0040 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 0.0004 -0.0079 0.0166 0.0000 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 0.3109 -0.0072 0.3235 0.0203 -0.7248 -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 0.4124 0.0135 0.6862 -0.0051 -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 -0.2739 0.0061 0.8504 -0.0006 -0.0570 -0.0099 -0.0185 0.0016 -0.0039 -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 -0.0076 0.0012 0.0000 0.2582 -0.0251 0.0000 -0.8643 0.0173 0.0000 0.0921 0.0319 -0.0306 0.0056 -0.0252 -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 0.3111 -0.0072 0.4640 -0.0100 -0.6438 -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 0.0045 -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 0.3050 -0.0083 -0.8007 -0.0024 -0.0120 -0.0142 0.0144 -0.0037 0.0050 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 0.2742 -0.0061 0.3777 -0.0089 0.7639 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 0.0075 -0.0012 0.0000 -0.2585 0.0251 0.0000 -0.3544 0.0363 0.0000 -0.7936 -0.0010 -0.0106 -0.0293 -0.0396 0.0033 -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 -- -- -- 80.8 185.3 3.4 8. BD ( 1) C 5 - S 13 95.1 107.1 -- -- -- 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 -- -- 145.4 56.4 -- -- -- -- 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 -0.83005 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 -0.83007 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 -0.72256 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 -10.30644 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),64(v),72(v),68(v) 15. CR ( 1) C 6 1.99942 -10.30644 109(g),80(v),84(v),76(v) 16. CR ( 1) S 13 2.00000 -88.28724 17. CR ( 2) S 13 1.99923 -8.86854 18. CR ( 3) S 13 1.99990 -6.18027 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 0.91167 23. RY*( 2) C 1 0.00088 0.76701 24. RY*( 3) C 1 0.00042 0.69079 25. RY*( 4) C 1 0.00013 1.53340 26. RY*( 5) C 1 0.00005 1.37085 27. RY*( 6) C 1 0.00002 1.56577 28. RY*( 7) C 1 0.00000 3.98895 29. RY*( 8) C 1 0.00000 2.06747 30. RY*( 9) C 1 0.00001 1.43802 31. RY*( 10) C 1 0.00000 2.00017 32. RY*( 1) H 2 0.00060 0.51085 33. RY*( 2) H 2 0.00005 2.07656 34. RY*( 3) H 2 0.00004 2.09437 35. RY*( 4) H 2 0.00001 2.76137 36. RY*( 1) H 3 0.00060 0.51085 37. RY*( 2) H 3 0.00005 2.04784 38. RY*( 3) H 3 0.00004 2.12310 39. RY*( 4) H 3 0.00001 2.76137 40. RY*( 1) H 4 0.00145 0.48436 41. RY*( 2) H 4 0.00005 2.09399 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 0.76703 46. RY*( 3) C 5 0.00042 0.69077 47. RY*( 4) C 5 0.00013 1.53345 48. RY*( 5) C 5 0.00005 1.37090 49. RY*( 6) C 5 0.00002 1.52000 50. RY*( 7) C 5 0.00000 2.07509 51. RY*( 8) C 5 0.00000 3.98498 52. RY*( 9) C 5 0.00001 1.40770 53. RY*( 10) C 5 0.00000 2.07254 54. RY*( 1) C 6 0.00237 0.91167 55. RY*( 2) C 6 0.00088 0.76702 56. RY*( 3) C 6 0.00042 0.69081 57. RY*( 4) C 6 0.00013 1.53341 58. RY*( 5) C 6 0.00005 1.37087 59. RY*( 6) C 6 0.00001 1.59448 60. RY*( 7) C 6 0.00001 1.59005 61. RY*( 8) C 6 0.00000 1.88081 62. RY*( 9) C 6 0.00000 2.10663 63. RY*( 10) C 6 0.00000 3.88838 64. RY*( 1) H 7 0.00060 0.51087 65. RY*( 2) H 7 0.00005 2.07656 66. RY*( 3) H 7 0.00004 2.09435 67. RY*( 4) H 7 0.00001 2.76137 68. RY*( 1) H 8 0.00145 0.48433 69. RY*( 2) H 8 0.00004 2.10852 70. RY*( 3) H 8 0.00004 2.09973 71. RY*( 4) H 8 0.00000 2.74955 72. RY*( 1) H 9 0.00060 0.51087 73. RY*( 2) H 9 0.00005 2.12590 74. RY*( 3) H 9 0.00005 2.04502 75. RY*( 4) H 9 0.00001 2.76138 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 2.10207 79. RY*( 4) H 10 0.00000 2.74956 80. RY*( 1) H 11 0.00060 0.51086 81. RY*( 2) H 11 0.00004 2.12648 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 0.51086 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 0.32857 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 0.78726 92. RY*( 5) S 13 0.00137 0.78726 93. RY*( 6) S 13 0.00075 0.66085 94. RY*( 7) S 13 0.00012 0.18383 95. RY*( 8) S 13 0.00012 0.18382 96. RY*( 9) S 13 0.00000 0.56717 97. RY*( 10) S 13 0.00000 3.66850 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 -0.06537 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 -0.06534 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 0.26955 109. BD*( 1) C 6 - S 13 0.02231 -0.06536 ------------------------------- Total Lewis 41.83521 ( 99.6076%) Valence non-Lewis 0.12488 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\02-Ma r-2014\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity i nt=ultrafine scf=conver=9\\Title Card Required\\1,1\C,0,-0.597231,0.86 8666,-0.030223\H,0,-0.986372,1.88842,-0.015385\H,0,-0.986859,0.343905, -0.904503\H,0,-0.848595,0.338874,0.890249\C,0,1.743592,-0.752675,-0.06 8848\C,0,1.744227,1.715416,1.351815\H,0,2.83512,-0.758489,-0.078454\H, 0,1.356541,-1.188558,0.853821\H,0,1.36984,-1.288365,-0.943433\H,0,1.35 6867,1.136805,2.192224\H,0,2.835756,1.725939,1.351936\H,0,1.371097,2.7 40968,1.375726\S,0,1.210874,0.982915,-0.229637\\Version=ES64L-G09RevD. 01\HF=-517.6832744\RMSD=4.699e-10\Dipole=-0.1193817,-0.179794,0.312402 4\Quadrupole=3.0413352,0.3121643,-3.3534995,1.373066,2.8075761,3.13438 76\PG=C01 [X(C3H9S1)]\\@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 1 minutes 33.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:35:22 2014.