s Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Mini Project/S(CH3)3/S(CH3)3 MO & NBO/Gau-693.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Mini Project/S(CH3)3/S(CH3)3 MO & NBO/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 717. 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: EM64M-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %chk=TC_S(CH3)3_MO_NBO.chk ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity i nt=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.07389 1.32741 -0.30474 H -0.27562 0.81933 -1.20543 H -0.2732 2.3623 -0.31367 H 1.16111 1.27845 -0.22291 C 0.07101 -1.13977 1.1175 H -0.27742 -1.6653 2.00855 H -0.27903 -1.66414 0.2264 H 1.15839 -1.04635 1.11658 C 0.0765 1.32557 2.54293 H -0.27054 2.36046 2.55381 H -0.27139 0.81634 3.4436 H 1.16356 1.27667 2.45906 S -0.71284 0.50571 1.11928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 estimate D2E/DX2 ! ! R2 R(1,3) 1.0916 estimate D2E/DX2 ! ! R3 R(1,4) 1.0914 estimate D2E/DX2 ! ! R4 R(1,13) 1.8226 estimate D2E/DX2 ! ! R5 R(5,6) 1.0916 estimate D2E/DX2 ! ! R6 R(5,7) 1.0916 estimate D2E/DX2 ! ! R7 R(5,8) 1.0914 estimate D2E/DX2 ! ! R8 R(5,13) 1.8226 estimate D2E/DX2 ! ! R9 R(9,10) 1.0916 estimate D2E/DX2 ! ! R10 R(9,11) 1.0916 estimate D2E/DX2 ! ! R11 R(9,12) 1.0914 estimate D2E/DX2 ! ! R12 R(9,13) 1.8226 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4338 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0969 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.2546 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0941 estimate D2E/DX2 ! ! A5 A(3,1,13) 107.2514 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5601 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4353 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.0953 estimate D2E/DX2 ! ! A9 A(6,5,13) 107.2517 estimate D2E/DX2 ! ! A10 A(7,5,8) 111.0954 estimate D2E/DX2 ! ! A11 A(7,5,13) 107.2518 estimate D2E/DX2 ! ! A12 A(8,5,13) 110.5614 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4338 estimate D2E/DX2 ! ! A14 A(10,9,12) 111.0942 estimate D2E/DX2 ! ! A15 A(10,9,13) 107.2515 estimate D2E/DX2 ! ! A16 A(11,9,12) 111.0969 estimate D2E/DX2 ! ! A17 A(11,9,13) 107.2546 estimate D2E/DX2 ! ! A18 A(12,9,13) 110.56 estimate D2E/DX2 ! ! A19 A(1,13,5) 102.7452 estimate D2E/DX2 ! ! A20 A(1,13,9) 102.7404 estimate D2E/DX2 ! ! A21 A(5,13,9) 102.745 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 68.0119 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 174.4534 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -174.5196 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -68.0781 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -53.2566 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 53.1849 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 174.485 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 68.047 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -68.0461 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -174.4841 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 53.2196 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -53.2184 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 68.0759 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 174.5176 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -174.4556 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -68.0139 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -53.1872 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 53.2545 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073893 1.327412 -0.304740 2 1 0 -0.275621 0.819333 -1.205431 3 1 0 -0.273196 2.362304 -0.313672 4 1 0 1.161109 1.278447 -0.222912 5 6 0 0.071008 -1.139769 1.117502 6 1 0 -0.277418 -1.665296 2.008553 7 1 0 -0.279033 -1.664140 0.226404 8 1 0 1.158391 -1.046352 1.116579 9 6 0 0.076500 1.325566 2.542925 10 1 0 -0.270539 2.360456 2.553813 11 1 0 -0.271394 0.816343 3.443598 12 1 0 1.163565 1.276672 2.459061 13 16 0 -0.712840 0.505705 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091582 1.782134 0.000000 4 H 1.091390 1.800089 1.800060 0.000000 5 C 2.847765 3.058472 3.798849 2.972002 0.000000 6 H 3.798821 4.062398 4.649119 3.964141 1.091582 7 H 3.058767 2.866671 4.062508 3.306767 1.091581 8 H 2.971707 3.305889 3.964089 2.683083 1.091390 9 C 2.847666 3.798741 3.058964 2.971271 2.847760 10 H 3.058943 4.062881 2.867487 3.306139 3.798844 11 H 3.798743 4.649031 4.062890 3.963445 3.058485 12 H 2.971288 3.963447 3.306196 2.681975 2.971977 13 S 1.822632 2.386171 2.386128 2.431110 1.822637 6 7 8 9 10 6 H 0.000000 7 H 1.782150 0.000000 8 H 1.800072 1.800073 0.000000 9 C 3.058768 3.798818 2.971691 0.000000 10 H 4.062515 4.649116 3.964067 1.091582 0.000000 11 H 2.866691 4.062412 3.305894 1.091581 1.782134 12 H 3.306745 3.964117 2.683044 1.091390 1.800061 13 S 2.386135 2.386137 2.431130 1.822632 2.386128 11 12 13 11 H 0.000000 12 H 1.800089 0.000000 13 S 2.386171 2.431109 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): 5.9074395 5.9070465 3.6665304 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 185.9418816586 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=18962651. 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) = -517.683273613 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.62220 -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 -0.02777 -0.02775 -0.00498 Alpha virt. eigenvalues -- -0.00488 0.01358 0.16086 0.17614 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48792 0.48799 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59303 0.59312 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71069 0.71074 0.71731 Alpha virt. eigenvalues -- 0.71734 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21619 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74937 1.81887 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89732 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14998 2.15001 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42226 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63301 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20245 3.21842 3.22615 3.22616 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 -0.67629 -0.48096 0.54521 -0.00020 2 2S 0.00009 -0.03400 -0.02419 0.02754 -0.00035 3 2PX -0.00004 0.00018 0.00013 -0.00014 0.00021 4 2PY -0.00005 0.00019 0.00025 -0.00011 0.00033 5 2PZ 0.00009 -0.00045 -0.00024 0.00020 -0.00057 6 3S -0.00004 0.01049 0.00759 -0.01006 0.00524 7 3PX 0.00000 -0.00010 -0.00011 0.00060 -0.00013 8 3PY 0.00015 -0.00004 -0.00095 0.00077 -0.00222 9 3PZ -0.00026 0.00098 0.00025 -0.00145 0.00384 10 4XX 0.00003 0.00609 0.00433 -0.00494 -0.00049 11 4YY 0.00002 0.00608 0.00432 -0.00499 -0.00046 12 4ZZ -0.00002 0.00617 0.00441 -0.00514 -0.00053 13 4XY -0.00002 0.00004 0.00004 -0.00005 -0.00015 14 4XZ 0.00003 -0.00008 -0.00006 0.00009 0.00026 15 4YZ 0.00005 -0.00010 -0.00007 0.00015 0.00007 16 2 H 1S -0.00005 0.00012 0.00002 -0.00005 0.00000 17 2S -0.00023 -0.00112 -0.00162 0.00113 0.00174 18 3PX 0.00000 0.00005 0.00001 -0.00005 -0.00005 19 3PY -0.00001 0.00008 0.00009 -0.00005 0.00007 20 3PZ -0.00004 0.00013 0.00000 -0.00006 0.00021 21 3 H 1S -0.00005 0.00006 0.00010 -0.00005 0.00000 22 2S -0.00023 -0.00185 -0.00049 0.00122 0.00174 23 3PX 0.00000 0.00003 0.00004 -0.00005 -0.00005 24 3PY 0.00004 -0.00010 -0.00012 0.00007 -0.00022 25 3PZ -0.00001 -0.00007 0.00003 0.00002 0.00005 26 4 H 1S -0.00003 0.00004 0.00003 -0.00002 -0.00028 27 2S -0.00017 -0.00185 -0.00126 0.00083 0.00123 28 3PX 0.00004 -0.00009 -0.00007 0.00012 -0.00021 29 3PY 0.00001 0.00000 0.00007 0.00002 -0.00010 30 3PZ -0.00003 -0.00008 -0.00001 -0.00003 0.00017 31 5 C 1S 0.00001 -0.03428 0.76490 0.63222 -0.00020 32 2S 0.00009 -0.00172 0.03845 0.03191 -0.00035 33 2PX -0.00004 0.00001 -0.00021 -0.00016 0.00021 34 2PY 0.00010 -0.00003 0.00056 0.00029 -0.00066 35 2PZ 0.00000 -0.00012 -0.00001 0.00000 0.00000 36 3S -0.00004 0.00052 -0.01177 -0.01142 0.00524 37 3PX 0.00000 0.00000 0.00007 0.00061 -0.00012 38 3PY -0.00030 0.00004 -0.00092 -0.00176 0.00443 39 3PZ 0.00000 0.00083 0.00004 -0.00001 0.00000 40 4XX 0.00003 0.00031 -0.00688 -0.00573 -0.00049 41 4YY -0.00005 0.00031 -0.00703 -0.00602 -0.00057 42 4ZZ 0.00005 0.00031 -0.00682 -0.00569 -0.00042 43 4XY 0.00004 0.00000 0.00010 0.00011 0.00030 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 6 H 1S -0.00005 -0.00004 -0.00011 -0.00006 0.00000 47 2S -0.00023 -0.00075 0.00165 0.00137 0.00174 48 3PX 0.00000 -0.00002 -0.00004 -0.00005 -0.00005 49 3PY -0.00003 -0.00008 -0.00004 -0.00002 0.00015 50 3PZ 0.00003 0.00000 0.00015 0.00009 -0.00016 51 7 H 1S -0.00005 0.00005 -0.00010 -0.00006 0.00000 52 2S -0.00023 0.00060 0.00172 0.00136 0.00174 53 3PX 0.00000 0.00002 -0.00004 -0.00005 -0.00005 54 3PY -0.00003 0.00008 -0.00003 -0.00003 0.00015 55 3PZ -0.00003 0.00001 -0.00015 -0.00009 0.00016 56 8 H 1S -0.00003 0.00000 -0.00005 -0.00002 -0.00028 57 2S -0.00017 -0.00010 0.00213 0.00106 0.00123 58 3PX 0.00004 0.00000 0.00010 0.00013 -0.00021 59 3PY -0.00003 0.00000 0.00008 -0.00002 0.00020 60 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 61 9 C 1S 0.00001 0.72622 -0.41178 0.53757 -0.00020 62 2S 0.00009 0.03651 -0.02071 0.02715 -0.00035 63 2PX -0.00004 -0.00020 0.00011 -0.00014 0.00021 64 2PY -0.00005 -0.00021 0.00023 -0.00011 0.00033 65 2PZ -0.00009 -0.00048 0.00019 -0.00020 0.00057 66 3S -0.00004 -0.01130 0.00652 -0.00994 0.00524 67 3PX 0.00000 0.00011 -0.00010 0.00060 -0.00013 68 3PY 0.00015 0.00014 -0.00094 0.00077 -0.00221 69 3PZ 0.00026 0.00101 -0.00015 0.00144 -0.00384 70 4XX 0.00003 -0.00654 0.00371 -0.00487 -0.00049 71 4YY 0.00002 -0.00653 0.00370 -0.00492 -0.00046 72 4ZZ -0.00002 -0.00663 0.00378 -0.00507 -0.00053 73 4XY -0.00002 -0.00005 0.00003 -0.00005 -0.00015 74 4XZ -0.00003 -0.00009 0.00005 -0.00009 -0.00026 75 4YZ -0.00005 -0.00011 0.00006 -0.00015 -0.00007 76 10 H 1S -0.00005 -0.00007 0.00010 -0.00005 0.00000 77 2S -0.00023 0.00191 -0.00031 0.00119 0.00174 78 3PX 0.00000 -0.00003 0.00004 -0.00005 -0.00005 79 3PY 0.00004 0.00011 -0.00011 0.00007 -0.00022 80 3PZ 0.00001 -0.00007 -0.00003 -0.00002 -0.00005 81 11 H 1S -0.00005 -0.00012 0.00001 -0.00005 0.00000 82 2S -0.00023 0.00129 -0.00150 0.00111 0.00174 83 3PX 0.00000 -0.00005 0.00001 -0.00005 -0.00005 84 3PY -0.00001 -0.00009 0.00009 -0.00005 0.00007 85 3PZ 0.00004 0.00013 0.00001 0.00006 -0.00021 86 12 H 1S -0.00003 -0.00005 0.00003 -0.00002 -0.00028 87 2S -0.00017 0.00197 -0.00107 0.00080 0.00123 88 3PX 0.00004 0.00010 -0.00006 0.00012 -0.00021 89 3PY 0.00001 -0.00001 0.00007 0.00002 -0.00010 90 3PZ 0.00003 -0.00008 0.00000 0.00003 -0.00017 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 0.00000 0.00002 -0.00026 1.02268 93 2PX 0.00010 0.00000 0.00000 0.00001 0.00934 94 2PY 0.00000 0.00000 0.00002 0.00000 -0.00002 95 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00001 96 3S -0.02439 -0.00001 0.00005 -0.00073 0.08141 97 3PX -0.00015 0.00000 -0.00001 0.00007 0.00207 98 3PY 0.00000 0.00002 -0.00045 -0.00003 0.00000 99 3PZ 0.00000 0.00045 0.00002 0.00000 0.00000 100 4S 0.00401 0.00010 -0.00078 0.01043 -0.03451 101 4PX 0.00060 0.00004 -0.00030 0.00394 -0.00957 102 4PY 0.00000 0.00008 -0.00169 -0.00013 0.00002 103 4PZ 0.00000 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3PY 0.00381 50 3PZ 0.00604 51 7 H 1S 0.51495 52 2S 0.25542 53 3PX 0.00262 54 3PY 0.00381 55 3PZ 0.00604 56 8 H 1S 0.51818 57 2S 0.26810 58 3PX 0.00821 59 3PY 0.00198 60 3PZ 0.00211 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.72580 64 2PY 0.72202 65 2PZ 0.64425 66 3S 0.71235 67 3PX 0.35841 68 3PY 0.36159 69 3PZ 0.28789 70 4XX -0.00668 71 4YY -0.00796 72 4ZZ -0.00673 73 4XY 0.00399 74 4XZ 0.00477 75 4YZ 0.00573 76 10 H 1S 0.51495 77 2S 0.25541 78 3PX 0.00260 79 3PY 0.00772 80 3PZ 0.00214 81 11 H 1S 0.51495 82 2S 0.25543 83 3PX 0.00261 84 3PY 0.00325 85 3PZ 0.00661 86 12 H 1S 0.51818 87 2S 0.26810 88 3PX 0.00821 89 3PY 0.00208 90 3PZ 0.00201 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.99106 94 2PY 1.98803 95 2PZ 1.98803 96 3S 1.43319 97 3PX 1.18084 98 3PY 0.90910 99 3PZ 0.90911 100 4S 0.35911 101 4PX 0.38374 102 4PY 0.11341 103 4PZ 0.11341 104 5XX -0.01922 105 5YY 0.01481 106 5ZZ 0.01476 107 5XY 0.02337 108 5XZ 0.02346 109 5YZ 0.02884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162915 0.381888 0.381892 0.376171 -0.030112 0.002099 2 H 0.381888 0.462084 -0.014792 -0.018446 -0.000575 0.000001 3 H 0.381892 -0.014792 0.462078 -0.018453 0.002099 -0.000052 4 H 0.376171 -0.018446 -0.018453 0.492236 -0.004098 0.000005 5 C -0.030112 -0.000575 0.002099 -0.004098 5.162916 0.381890 6 H 0.002099 0.000001 -0.000052 0.000005 0.381890 0.462080 7 H -0.000573 0.001495 0.000001 -0.000282 0.381890 -0.014791 8 H -0.004099 -0.000283 0.000005 0.004021 0.376170 -0.018450 9 C -0.030112 0.002099 -0.000570 -0.004106 -0.030112 -0.000573 10 H -0.000570 0.000001 0.001492 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000575 0.001495 12 H -0.004105 0.000005 -0.000283 0.004030 -0.004098 -0.000282 13 S 0.250605 -0.030585 -0.030593 -0.032214 0.250599 -0.030590 7 8 9 10 11 12 1 C -0.000573 -0.004099 -0.030112 -0.000570 0.002099 -0.004105 2 H 0.001495 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000570 0.001492 0.000001 -0.000283 4 H -0.000282 0.004021 -0.004106 -0.000283 0.000005 0.004030 5 C 0.381890 0.376170 -0.030112 0.002099 -0.000575 -0.004098 6 H -0.014791 -0.018450 -0.000573 0.000001 0.001495 -0.000282 7 H 0.462080 -0.018450 0.002099 -0.000052 0.000001 0.000005 8 H -0.018450 0.492236 -0.004099 0.000005 -0.000283 0.004021 9 C 0.002099 -0.004099 5.162915 0.381892 0.381888 0.376171 10 H -0.000052 0.000005 0.381892 0.462078 -0.014792 -0.018453 11 H 0.000001 -0.000283 0.381888 -0.014792 0.462084 -0.018447 12 H 0.000005 0.004021 0.376171 -0.018453 -0.018447 0.492236 13 S -0.030589 -0.032215 0.250605 -0.030593 -0.030585 -0.032214 13 1 C 0.250605 2 H -0.030585 3 H -0.030593 4 H -0.032214 5 C 0.250599 6 H -0.030590 7 H -0.030589 8 H -0.032215 9 C 0.250605 10 H -0.030593 11 H -0.030585 12 H -0.032214 13 S 14.971339 Mulliken charges: 1 1 C -0.488098 2 H 0.217161 3 H 0.217177 4 H 0.201414 5 C -0.488095 6 H 0.217167 7 H 0.217167 8 H 0.201419 9 C -0.488098 10 H 0.217176 11 H 0.217162 12 H 0.201414 13 S 0.557031 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147655 5 C 0.147659 9 C 0.147655 13 S 0.557031 Electronic spatial extent (au): = 645.7048 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= 2.4232 Z= 5.3730 Tot= 5.8943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8303 YY= -21.6675 ZZ= -16.8800 XY= 0.0359 XZ= 0.0571 YZ= 2.7107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7044 YY= 1.4584 ZZ= 6.2460 XY= 0.0359 XZ= 0.0571 YZ= 2.7107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1510 YYY= -37.0563 ZZZ= -70.0981 XYY= 3.6214 XXY= -15.5790 XXZ= -34.5023 XZZ= 3.6808 YZZ= -5.5160 YYZ= -24.2471 XYZ= 0.0466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.3485 YYYY= -234.9629 ZZZZ= -358.5542 XXXY= 11.5690 XXXZ= 25.8370 YYYX= 3.3790 YYYZ= -41.4641 ZZZX= 12.1664 ZZZY= -25.3020 XXYY= -58.9325 XXZZ= -89.6654 YYZZ= -94.6703 XXYZ= -17.4308 YYXZ= 4.0393 ZZXY= 3.8612 N-N= 1.859418816586D+02 E-N=-1.583507882352D+03 KE= 5.151295248082D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167081 120.978256 2 O -10.418266 15.883048 3 O -10.418265 15.883046 4 O -10.418258 15.882757 5 O -8.225609 18.498355 6 O -6.188213 17.505052 7 O -6.188213 17.505054 8 O -6.182100 17.520704 9 O -1.069075 1.909484 10 O -0.920926 1.421192 11 O -0.920922 1.421199 12 O -0.812073 1.816944 13 O -0.668533 1.045142 14 O -0.662155 1.229664 15 O -0.662153 1.229716 16 O -0.622218 1.050820 17 O -0.622205 1.050879 18 O -0.602686 1.076951 19 O -0.580612 1.397949 20 O -0.580609 1.397914 21 O -0.515129 1.860636 22 V -0.176267 1.786000 23 V -0.176251 1.786088 24 V -0.134276 2.058198 25 V -0.099316 1.259374 26 V -0.058091 0.834179 27 V -0.058079 0.834311 28 V -0.057527 0.915968 29 V -0.027769 1.093804 30 V -0.027746 1.094019 31 V -0.004976 1.016437 32 V -0.004878 1.016942 33 V 0.013581 1.038279 34 V 0.160857 2.140486 35 V 0.176145 2.096432 36 V 0.176158 2.096451 37 V 0.233680 1.721812 38 V 0.233694 1.721825 39 V 0.252719 1.741874 40 V 0.372673 2.079783 41 V 0.396435 1.912972 42 V 0.396441 1.912874 43 V 0.455453 1.831611 44 V 0.487916 1.887080 45 V 0.487986 1.887044 46 V 0.563947 2.278679 47 V 0.585994 1.814190 48 V 0.593025 2.123052 49 V 0.593120 2.123148 50 V 0.650380 2.429944 51 V 0.650383 2.429785 52 V 0.655219 2.418200 53 V 0.669357 2.430605 54 V 0.710691 2.498802 55 V 0.710740 2.499217 56 V 0.717309 2.479455 57 V 0.717335 2.479959 58 V 0.718402 2.508253 59 V 0.803891 2.776234 60 V 0.803894 2.776246 61 V 1.092750 2.266906 62 V 1.107993 2.319162 63 V 1.108021 2.319150 64 V 1.216194 2.475700 65 V 1.240922 2.512706 66 V 1.240941 2.512732 67 V 1.317307 2.585769 68 V 1.317311 2.585747 69 V 1.399006 2.682197 70 V 1.749367 3.571103 71 V 1.818875 2.881871 72 V 1.818903 2.881768 73 V 1.825603 3.154456 74 V 1.825744 2.832272 75 V 1.843952 3.127151 76 V 1.843952 3.127142 77 V 1.873098 3.216764 78 V 1.873105 3.216659 79 V 1.897316 3.267734 80 V 1.913145 3.548117 81 V 1.913155 3.548201 82 V 2.149982 3.284814 83 V 2.150007 3.284852 84 V 2.152243 3.250616 85 V 2.153358 3.310263 86 V 2.163880 3.353576 87 V 2.163897 3.353579 88 V 2.384634 3.474180 89 V 2.422256 3.506796 90 V 2.422268 3.506799 91 V 2.595260 3.785818 92 V 2.595263 3.785824 93 V 2.621326 3.804476 94 V 2.633009 3.774126 95 V 2.638847 3.793501 96 V 2.638861 3.793509 97 V 2.937302 5.040737 98 V 2.990117 4.939150 99 V 2.990122 4.939149 100 V 3.186948 5.071945 101 V 3.202437 5.067509 102 V 3.202447 5.067510 103 V 3.218422 5.054076 104 V 3.226153 5.083292 105 V 3.226157 5.083297 106 V 3.702373 12.397141 107 V 4.206404 10.207299 108 V 4.239937 9.992064 109 V 4.239943 9.992106 Total kinetic energy from orbitals= 5.151295248082D+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 0.95246 4 C 1 S Ryd( 4S) 0.00002 4.06515 5 C 1 px Val( 2p) 1.25253 -0.32722 6 C 1 px Ryd( 3p) 0.00068 0.42904 7 C 1 py Val( 2p) 1.25272 -0.33249 8 C 1 py Ryd( 3p) 0.00110 0.46035 9 C 1 pz Val( 2p) 1.11984 -0.34595 10 C 1 pz Ryd( 3p) 0.00175 0.44447 11 C 1 dxy Ryd( 3d) 0.00067 1.90336 12 C 1 dxz Ryd( 3d) 0.00088 1.84955 13 C 1 dyz Ryd( 3d) 0.00090 1.95245 14 C 1 dx2y2 Ryd( 3d) 0.00072 2.25694 15 C 1 dz2 Ryd( 3d) 0.00063 2.03576 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) 0.00008 2.16810 19 H 2 py Ryd( 2p) 0.00010 2.25788 20 H 2 pz Ryd( 2p) 0.00032 2.57270 21 H 3 S Val( 1S) 0.70159 -0.09034 22 H 3 S Ryd( 2S) 0.00058 0.44965 23 H 3 px Ryd( 2p) 0.00008 2.16715 24 H 3 py Ryd( 2p) 0.00035 2.74066 25 H 3 pz Ryd( 2p) 0.00007 2.09094 26 H 4 S Val( 1S) 0.71950 -0.10096 27 H 4 S Ryd( 2S) 0.00141 0.45781 28 H 4 px Ryd( 2p) 0.00038 2.80436 29 H 4 py Ryd( 2p) 0.00004 2.10382 30 H 4 pz Ryd( 2p) 0.00006 2.08265 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21218 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95245 34 C 5 S Ryd( 4S) 0.00002 4.06515 35 C 5 px Val( 2p) 1.25298 -0.32717 36 C 5 px Ryd( 3p) 0.00068 0.42909 37 C 5 py Val( 2p) 1.05306 -0.35271 38 C 5 py Ryd( 3p) 0.00208 0.43647 39 C 5 pz Val( 2p) 1.31904 -0.32577 40 C 5 pz Ryd( 3p) 0.00077 0.46829 41 C 5 dxy Ryd( 3d) 0.00099 1.82100 42 C 5 dxz Ryd( 3d) 0.00056 1.93232 43 C 5 dyz Ryd( 3d) 0.00042 2.07537 44 C 5 dx2y2 Ryd( 3d) 0.00084 2.06125 45 C 5 dz2 Ryd( 3d) 0.00098 2.10815 46 H 6 S Val( 1S) 0.70160 -0.09034 47 H 6 S Ryd( 2S) 0.00058 0.44966 48 H 6 px Ryd( 2p) 0.00008 2.16776 49 H 6 py Ryd( 2p) 0.00017 2.24803 50 H 6 pz Ryd( 2p) 0.00024 2.58293 51 H 7 S Val( 1S) 0.70160 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44966 53 H 7 px Ryd( 2p) 0.00008 2.16841 54 H 7 py Ryd( 2p) 0.00017 2.24731 55 H 7 pz Ryd( 2p) 0.00024 2.58300 56 H 8 S Val( 1S) 0.71949 -0.10095 57 H 8 S Ryd( 2S) 0.00141 0.45778 58 H 8 px Ryd( 2p) 0.00038 2.80460 59 H 8 py Ryd( 2p) 0.00008 2.07197 60 H 8 pz Ryd( 2p) 0.00003 2.11425 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21218 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95246 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.25213 -0.32726 66 C 9 px Ryd( 3p) 0.00068 0.42899 67 C 9 py Val( 2p) 1.25301 -0.33246 68 C 9 py Ryd( 3p) 0.00110 0.46038 69 C 9 pz Val( 2p) 1.11994 -0.34594 70 C 9 pz Ryd( 3p) 0.00175 0.44448 71 C 9 dxy Ryd( 3d) 0.00067 1.90320 72 C 9 dxz Ryd( 3d) 0.00089 1.84936 73 C 9 dyz Ryd( 3d) 0.00089 1.95308 74 C 9 dx2y2 Ryd( 3d) 0.00072 2.25688 75 C 9 dz2 Ryd( 3d) 0.00063 2.03555 76 H 10 S Val( 1S) 0.70159 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00008 2.16706 79 H 10 py Ryd( 2p) 0.00035 2.74069 80 H 10 pz Ryd( 2p) 0.00007 2.09100 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) 0.00008 2.16738 84 H 11 py Ryd( 2p) 0.00010 2.25860 85 H 11 pz Ryd( 2p) 0.00032 2.57270 86 H 12 S Val( 1S) 0.71950 -0.10096 87 H 12 S Ryd( 2S) 0.00141 0.45781 88 H 12 px Ryd( 2p) 0.00038 2.80414 89 H 12 py Ryd( 2p) 0.00004 2.10387 90 H 12 pz Ryd( 2p) 0.00006 2.08282 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 -0.91682 94 S 13 S Ryd( 4S) 0.00229 0.67069 95 S 13 S Ryd( 5S) 0.00001 3.65487 96 S 13 px Cor( 2p) 1.99993 -6.17629 97 S 13 px Val( 3p) 1.55202 -0.45672 98 S 13 px Ryd( 4p) 0.00718 0.19705 99 S 13 py Cor( 2p) 1.99989 -6.18072 100 S 13 py Val( 3p) 0.96892 -0.39978 101 S 13 py Ryd( 4p) 0.00201 0.19075 102 S 13 pz Cor( 2p) 1.99989 -6.18072 103 S 13 pz Val( 3p) 0.96893 -0.39978 104 S 13 pz Ryd( 4p) 0.00201 0.19076 105 S 13 dxy Ryd( 3d) 0.00687 0.74486 106 S 13 dxz Ryd( 3d) 0.00689 0.74558 107 S 13 dyz Ryd( 3d) 0.00720 0.76484 108 S 13 dx2y2 Ryd( 3d) 0.00413 0.71651 109 S 13 dz2 Ryd( 3d) 0.00618 0.74883 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84556 1.99943 4.83726 0.00887 6.84556 H 2 0.29733 0.00000 0.70160 0.00107 0.70267 H 3 0.29733 0.00000 0.70159 0.00107 0.70267 H 4 0.27861 0.00000 0.71950 0.00189 0.72139 C 5 -0.84556 1.99943 4.83727 0.00887 6.84556 H 6 0.29733 0.00000 0.70160 0.00107 0.70267 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.27861 0.00000 0.71949 0.00189 0.72139 C 9 -0.84555 1.99943 4.83726 0.00887 6.84555 H 10 0.29733 0.00000 0.70159 0.00107 0.70267 H 11 0.29733 0.00000 0.70160 0.00107 0.70267 H 12 0.27861 0.00000 0.71950 0.00189 0.72139 S 13 0.91687 9.99896 5.03942 0.04475 15.08313 ======================================================================= * 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) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83521 0.16479 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83799 ( 99.377% of 26) ================== ============================ Total Lewis 41.83521 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12488 ( 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 -0.2741 0.0079 -0.4115 0.0113 -0.6998 -0.0092 0.0103 0.0110 0.0148 -0.0036 0.0053 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0058 0.0077 0.0209 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 -0.2721 0.0079 0.8125 0.0023 0.0076 -0.0144 -0.0146 -0.0034 0.0050 -0.0122 -0.0094 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0058 -0.0219 0.0037 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 0.8473 0.0075 -0.0479 0.0101 0.0806 -0.0175 -0.0045 0.0077 -0.0020 0.0173 -0.0086 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0226 -0.0009 0.0016 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 -0.3635 -0.0098 -0.4089 0.0032 0.7085 -0.0055 0.0120 -0.0208 -0.0230 -0.0017 0.0163 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.4039 0.0259 0.0000 0.4057 -0.0179 0.0000 -0.7032 0.0309 0.0310 -0.0537 -0.0428 0.0080 0.0240 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2732 0.0079 -0.4000 -0.0136 0.7069 -0.0052 0.0044 -0.0144 -0.0098 0.0007 0.0129 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0058 0.0142 -0.0171 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2745 0.0079 -0.3991 -0.0136 -0.7069 0.0052 0.0044 0.0144 0.0098 0.0007 0.0128 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0058 0.0142 0.0171 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.8474 0.0075 0.0923 -0.0202 -0.0007 0.0000 0.0088 0.0000 0.0000 0.0156 -0.0117 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0226 0.0019 0.0000 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 -0.3621 -0.0098 0.8187 -0.0064 0.0009 0.0000 -0.0240 0.0000 0.0001 -0.0217 -0.0182 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.4025 0.0260 0.0000 -0.8125 0.0357 0.0000 -0.0009 0.0000 -0.0619 -0.0001 0.0001 -0.0294 -0.0403 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2721 0.0080 0.8125 0.0022 -0.0060 0.0144 -0.0146 0.0034 -0.0050 -0.0122 -0.0094 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0058 -0.0219 -0.0037 10. (1.98721) BD ( 1) C 9 - H 11 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2728 0.0080 -0.4124 0.0113 0.6998 0.0092 0.0103 -0.0110 -0.0148 -0.0037 0.0053 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0058 0.0078 -0.0209 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.8471 0.0076 -0.0478 0.0101 -0.0822 0.0175 -0.0045 -0.0077 0.0020 0.0173 -0.0086 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0226 -0.0009 -0.0016 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.3648 0.0098 0.4080 -0.0032 0.7084 -0.0055 -0.0120 -0.0209 -0.0229 0.0016 -0.0163 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.4052 -0.0259 0.0000 -0.4048 0.0179 0.0000 -0.7030 0.0310 -0.0310 -0.0538 -0.0427 -0.0081 -0.0239 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 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 0.0000 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 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99989) 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 0.0000 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 -0.7122 -0.0364 0.0000 0.0012 0.0001 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0050 22. (0.00237) RY*( 1) C 1 s( 47.71%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 -0.0019 -0.1352 0.0085 0.3204 -0.0147 -0.5537 0.1262 -0.2195 -0.0371 0.1587 -0.0663 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 0.0015 0.0096 0.7776 0.0056 0.4496 -0.0674 -0.0381 0.2159 0.1871 0.3247 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 0.0117 -0.8558 0.0083 -0.1345 -0.0144 0.2356 -0.0906 0.1580 -0.1294 -0.2115 0.2075 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.09( 25.28%)d82.02( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 -0.0026 0.1739 -0.0098 0.2356 0.0169 -0.4082 -0.3450 0.5996 -0.0039 -0.4409 0.2554 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( 17.90%)d 4.59( 82.10%) 28. (0.00000) RY*( 7) C 1 s( 98.03%)p 0.01( 0.81%)d 0.01( 1.17%) 29. (0.00000) RY*( 8) C 1 s( 24.52%)p 0.65( 15.97%)d 2.43( 59.51%) 30. (0.00001) RY*( 9) C 1 s( 5.32%)p 0.92( 4.89%)d16.88( 89.80%) 31. (0.00000) RY*(10) C 1 s( 1.48%)p 1.63( 2.41%)d64.98( 96.11%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1418 -0.1069 0.0982 33. (0.00004) RY*( 2) H 2 s( 2.69%)p36.16( 97.31%) 34. (0.00005) RY*( 3) H 2 s( 1.35%)p73.28( 98.65%) 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 -0.1417 -0.0314 0.1418 37. (0.00005) RY*( 2) H 3 s( 3.21%)p30.13( 96.79%) 38. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 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 0.0014 -0.0707 0.1224 41. (0.00004) RY*( 2) H 4 s( 0.48%)p99.99( 99.52%) 42. (0.00004) RY*( 3) H 4 s( 1.46%)p67.34( 98.54%) 43. (0.00000) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 -0.0020 -0.1364 -0.0170 -0.6395 0.0000 -0.0003 -0.2536 -0.0005 0.0003 0.1252 -0.1226 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 0.0000 0.0008 0.0000 -0.0006 0.0111 0.8982 0.0004 -0.0767 0.4326 0.0002 0.0006 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 0.0116 -0.8553 -0.0167 0.2728 0.0000 0.0010 0.1833 0.0004 0.0000 -0.3223 0.0144 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.13( 25.28%)d82.13( 73.82%) 0.0000 -0.0133 -0.0276 0.0897 -0.0026 0.1732 0.0195 -0.4717 0.0000 -0.0005 0.6932 0.0012 -0.0006 -0.4408 0.2515 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( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 50. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 1.47%)d67.06( 98.53%) 51. (0.00000) RY*( 8) C 5 s( 97.98%)p 0.01( 0.89%)d 0.01( 1.13%) 52. (0.00001) RY*( 9) C 5 s( 29.38%)p 0.71( 20.89%)d 1.69( 49.73%) 53. (0.00000) RY*(10) C 5 s( 2.00%)p 0.41( 0.82%)d48.67( 97.19%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1414 0.1388 0.0438 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.11( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1415 0.1388 -0.0434 59. (0.00005) RY*( 2) H 7 s( 3.21%)p30.11( 96.79%) 60. (0.00004) RY*( 3) H 7 s( 0.82%)p99.99( 99.18%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0016 0.1413 0.0001 63. (0.00005) RY*( 2) H 8 s( 1.94%)p50.43( 98.06%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.71%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 -0.0019 -0.1341 0.0085 0.3197 0.0148 0.5544 0.1260 0.2191 0.0368 0.1591 -0.0669 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0096 0.7782 -0.0055 -0.4486 -0.0679 0.0387 -0.2167 0.1869 0.3240 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0117 -0.8562 0.0083 -0.1342 0.0144 -0.2342 -0.0902 -0.1571 0.1293 -0.2116 0.2083 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.09( 25.28%)d82.01( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 -0.0026 0.1747 -0.0097 0.2351 -0.0169 0.4082 -0.3442 -0.5984 0.0046 -0.4419 0.2574 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 72. (0.00000) RY*( 7) C 9 s( 98.03%)p 0.01( 0.81%)d 0.01( 1.17%) 73. (0.00000) RY*( 8) C 9 s( 24.49%)p 0.65( 15.95%)d 2.43( 59.56%) 74. (0.00001) RY*( 9) C 9 s( 5.34%)p 0.92( 4.90%)d16.82( 89.76%) 75. (0.00000) RY*(10) C 9 s( 1.49%)p 1.62( 2.41%)d64.46( 96.10%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1419 -0.0312 -0.1416 77. (0.00005) RY*( 2) H 10 s( 3.21%)p30.13( 96.79%) 78. (0.00004) RY*( 3) H 10 s( 0.82%)p99.99( 99.18%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1420 -0.1067 -0.0981 81. (0.00004) RY*( 2) H 11 s( 2.69%)p36.13( 97.31%) 82. (0.00005) RY*( 3) H 11 s( 1.34%)p73.38( 98.66%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0011 -0.0705 -0.1225 85. (0.00004) RY*( 2) H 12 s( 0.48%)p99.99( 99.52%) 86. (0.00004) RY*( 3) H 12 s( 1.47%)p67.24( 98.53%) 87. (0.00000) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 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 0.4876 0.0032 0.0000 0.0394 -0.5827 0.0000 -0.0001 0.0008 0.0000 0.0000 0.0005 -0.0019 -0.0010 0.0000 0.5619 -0.3242 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 0.0000 -0.0001 0.0000 0.0001 0.0001 0.0000 -0.0468 -0.0734 0.0013 -0.2049 0.9749 -0.0001 0.0004 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 0.0001 0.0001 0.0000 0.0468 0.0734 0.0000 0.0001 0.0001 0.2081 -0.0005 -0.0001 -0.4865 -0.8441 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 -0.0001 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0848 0.0489 0.0000 0.0000 0.0000 0.9733 0.0003 -0.0013 0.1062 0.1783 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0848 0.0494 0.0001 0.9740 0.2044 0.0011 -0.0012 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 -0.0186 0.5182 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0005 0.0005 0.0003 0.0000 -0.1416 0.0818 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 0.0001 0.0015 0.0000 0.0444 0.9951 0.0000 0.0000 0.0000 -0.0599 0.0000 -0.0001 0.0320 0.0558 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 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0001 -0.0601 0.0644 0.0000 0.0002 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 0.2741 -0.0079 0.4115 -0.0113 0.6998 0.0092 -0.0103 -0.0110 -0.0148 0.0036 -0.0053 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0058 -0.0077 -0.0209 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 0.2721 -0.0079 -0.8125 -0.0023 -0.0076 0.0144 0.0146 0.0034 -0.0050 0.0122 0.0094 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0058 0.0219 -0.0037 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 -0.8473 -0.0075 0.0479 -0.0101 -0.0806 0.0175 0.0045 -0.0077 0.0020 -0.0173 0.0086 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0226 0.0009 -0.0016 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7164* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.3635 -0.0098 -0.4089 0.0032 0.7085 -0.0055 0.0120 -0.0208 -0.0230 -0.0017 0.0163 ( 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 0.4039 0.0259 0.0000 0.4057 -0.0179 0.0000 -0.7032 0.0309 0.0310 -0.0537 -0.0428 0.0080 0.0240 102. (0.00461) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2732 -0.0079 0.4000 0.0136 -0.7069 0.0052 -0.0044 0.0144 0.0098 -0.0007 -0.0129 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0058 -0.0142 0.0171 103. (0.00461) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2745 -0.0079 0.3991 0.0136 0.7069 -0.0052 -0.0044 -0.0144 -0.0098 -0.0007 -0.0128 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0058 -0.0142 -0.0171 104. (0.01011) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.8474 -0.0075 -0.0923 0.0202 0.0007 0.0000 -0.0088 0.0000 0.0000 -0.0156 0.0117 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0226 -0.0019 0.0000 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 -0.3621 -0.0098 0.8187 -0.0064 0.0009 0.0000 -0.0240 0.0000 0.0001 -0.0217 -0.0182 ( 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 0.4025 0.0260 0.0000 -0.8125 0.0357 0.0000 -0.0009 0.0000 -0.0619 -0.0001 0.0001 -0.0294 -0.0403 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2721 -0.0080 -0.8125 -0.0022 0.0060 -0.0144 0.0146 -0.0034 0.0050 0.0122 0.0094 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0058 0.0219 0.0037 107. (0.00461) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2728 -0.0080 0.4124 -0.0113 -0.6998 -0.0092 -0.0103 0.0110 0.0148 0.0037 -0.0053 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0058 -0.0078 0.0209 108. (0.01011) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.8471 -0.0076 0.0478 -0.0101 0.0822 -0.0175 0.0045 0.0077 -0.0020 -0.0173 0.0086 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0226 0.0009 0.0016 109. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7164* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.3648 0.0098 0.4080 -0.0032 0.7084 -0.0055 -0.0120 -0.0209 -0.0229 0.0016 -0.0163 ( 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 -0.4052 -0.0259 0.0000 -0.4048 0.0179 0.0000 -0.7030 0.0310 -0.0310 -0.0538 -0.0427 -0.0081 -0.0239 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 38.6 226.2 -- -- -- 139.3 42.1 3.4 8. BD ( 1) C 5 - S 13 89.9 115.5 -- -- -- 90.1 298.9 3.4 12. BD ( 1) C 9 - S 13 141.4 226.1 -- -- -- 40.8 41.9 3.4 21. LP ( 1) S 13 -- -- 89.9 179.9 -- -- -- -- 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 / 90. RY*( 3) S 13 0.64 1.43 0.027 1. BD ( 1) C 1 - H 2 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 / 89. RY*( 2) S 13 0.59 1.43 0.026 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 / 89. RY*( 2) S 13 0.59 1.43 0.026 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 / 90. RY*( 3) S 13 0.64 1.43 0.027 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72256 109(v),90(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72255 105(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72709 4. BD ( 1) C 1 - S 13 1.98631 -0.83006 107(v),102(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72255 101(v),89(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v),89(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72709 8. BD ( 1) C 5 - S 13 1.98631 -0.83006 99(v),106(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 105(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72256 101(v),90(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72709 12. BD ( 1) C 9 - S 13 1.98631 -0.83006 98(v),103(v),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),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30644 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28724 17. CR ( 2) S 13 1.99923 -8.86854 18. CR ( 3) S 13 1.99993 -6.17626 19. CR ( 4) S 13 1.99989 -6.18072 20. CR ( 5) S 13 1.99989 -6.18072 21. LP ( 1) S 13 1.97342 -0.75308 104(v),100(v),108(v) 22. RY*( 1) C 1 0.00237 0.91168 23. RY*( 2) C 1 0.00088 0.76702 24. RY*( 3) C 1 0.00042 0.69076 25. RY*( 4) C 1 0.00013 1.53343 26. RY*( 5) C 1 0.00005 1.37089 27. RY*( 6) C 1 0.00002 1.56577 28. RY*( 7) C 1 0.00000 3.99314 29. RY*( 8) C 1 0.00000 1.49488 30. RY*( 9) C 1 0.00001 1.90663 31. RY*( 10) C 1 0.00000 2.09993 32. RY*( 1) H 2 0.00060 0.51085 33. RY*( 2) H 2 0.00004 2.05713 34. RY*( 3) H 2 0.00005 2.11377 35. RY*( 4) H 2 0.00001 2.76136 36. RY*( 1) H 3 0.00060 0.51084 37. RY*( 2) H 3 0.00005 2.07660 38. RY*( 3) H 3 0.00004 2.09437 39. RY*( 4) H 3 0.00001 2.76139 40. RY*( 1) H 4 0.00145 0.48436 41. RY*( 2) H 4 0.00004 2.10924 42. RY*( 3) H 4 0.00004 2.09901 43. RY*( 4) H 4 0.00000 2.74955 44. RY*( 1) C 5 0.00237 0.91163 45. RY*( 2) C 5 0.00088 0.76703 46. RY*( 3) C 5 0.00042 0.69083 47. RY*( 4) C 5 0.00013 1.53342 48. RY*( 5) C 5 0.00005 1.37082 49. RY*( 6) C 5 0.00002 1.56568 50. RY*( 7) C 5 0.00000 2.13833 51. RY*( 8) C 5 0.00000 3.99193 52. RY*( 9) C 5 0.00001 1.35542 53. RY*( 10) C 5 0.00000 2.00904 54. RY*( 1) H 6 0.00060 0.51087 55. RY*( 2) H 6 0.00005 2.07655 56. RY*( 3) H 6 0.00004 2.09438 57. RY*( 4) H 6 0.00001 2.76136 58. RY*( 1) H 7 0.00060 0.51087 59. RY*( 2) H 7 0.00005 2.07655 60. RY*( 3) H 7 0.00004 2.09438 61. RY*( 4) H 7 0.00001 2.76136 62. RY*( 1) H 8 0.00145 0.48433 63. RY*( 2) H 8 0.00005 2.09399 64. RY*( 3) H 8 0.00003 2.11425 65. RY*( 4) H 8 0.00000 2.74955 66. RY*( 1) C 9 0.00237 0.91169 67. RY*( 2) C 9 0.00088 0.76702 68. RY*( 3) C 9 0.00042 0.69076 69. RY*( 4) C 9 0.00013 1.53343 70. RY*( 5) C 9 0.00005 1.37089 71. RY*( 6) C 9 0.00002 1.56578 72. RY*( 7) C 9 0.00000 3.99313 73. RY*( 8) C 9 0.00000 1.49565 74. RY*( 9) C 9 0.00001 1.90613 75. RY*( 10) C 9 0.00000 2.09965 76. RY*( 1) H 10 0.00060 0.51084 77. RY*( 2) H 10 0.00005 2.07660 78. RY*( 3) H 10 0.00004 2.09437 79. RY*( 4) H 10 0.00001 2.76139 80. RY*( 1) H 11 0.00060 0.51085 81. RY*( 2) H 11 0.00004 2.05711 82. RY*( 3) H 11 0.00005 2.11380 83. RY*( 4) H 11 0.00001 2.76137 84. RY*( 1) H 12 0.00145 0.48436 85. RY*( 2) H 12 0.00004 2.10927 86. RY*( 3) H 12 0.00004 2.09899 87. RY*( 4) H 12 0.00000 2.74955 88. RY*( 1) S 13 0.00672 0.32857 89. RY*( 2) S 13 0.00450 0.70721 90. RY*( 3) S 13 0.00450 0.70723 91. RY*( 4) S 13 0.00137 0.78724 92. RY*( 5) S 13 0.00137 0.78729 93. RY*( 6) S 13 0.00075 0.66087 94. RY*( 7) S 13 0.00012 0.18385 95. RY*( 8) S 13 0.00012 0.18380 96. RY*( 9) S 13 0.00000 0.56719 97. RY*( 10) S 13 0.00000 3.66846 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 0.26312 101. BD*( 1) C 1 - S 13 0.02231 -0.06535 102. BD*( 1) C 5 - H 6 0.00461 0.26955 103. BD*( 1) C 5 - H 7 0.00461 0.26955 104. BD*( 1) C 5 - H 8 0.01011 0.26313 105. BD*( 1) C 5 - S 13 0.02231 -0.06536 106. BD*( 1) C 9 - H 10 0.00461 0.26955 107. BD*( 1) C 9 - H 11 0.00461 0.26955 108. BD*( 1) C 9 - H 12 0.01011 0.26312 109. BD*( 1) C 9 - S 13 0.02231 -0.06535 ------------------------------- 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003521 -0.000000423 0.000000887 2 1 -0.000001547 0.000000151 -0.000001562 3 1 -0.000001207 0.000001466 -0.000000853 4 1 0.000000053 -0.000000338 0.000000324 5 6 0.000003123 0.000000995 -0.000000011 6 1 -0.000001935 -0.000001368 0.000000730 7 1 -0.000001962 -0.000001341 -0.000000787 8 1 -0.000000311 0.000000152 -0.000000037 9 6 0.000003557 -0.000000467 -0.000000861 10 1 -0.000001172 0.000001422 0.000000914 11 1 -0.000001484 0.000000084 0.000001580 12 1 0.000000091 -0.000000377 -0.000000330 13 16 -0.000000727 0.000000044 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001807 RMS 0.000000855 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04990 0.07221 Eigenvalues --- 0.07221 0.07221 0.07679 0.07679 0.07679 Eigenvalues --- 0.13397 0.13398 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24412 0.24412 0.24412 0.34630 Eigenvalues --- 0.34630 0.34631 0.34631 0.34631 0.34631 Eigenvalues --- 0.34652 0.34653 0.34653 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R2 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R3 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R4 3.44428 0.00000 0.00000 0.00001 0.00001 3.44428 R5 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R6 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R7 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R8 3.44428 0.00000 0.00000 0.00001 0.00001 3.44429 R9 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R10 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R12 3.44428 0.00000 0.00000 0.00001 0.00001 3.44428 A1 1.90998 0.00000 0.00000 -0.00001 -0.00001 1.90997 A2 1.93901 0.00000 0.00000 0.00001 0.00001 1.93901 A3 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A4 1.93896 0.00000 0.00000 0.00001 0.00001 1.93896 A5 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A6 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A7 1.91001 0.00000 0.00000 -0.00001 -0.00001 1.90999 A8 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A9 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A10 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A11 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A12 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A13 1.90998 0.00000 0.00000 -0.00001 -0.00001 1.90997 A14 1.93896 0.00000 0.00000 0.00001 0.00001 1.93897 A15 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A16 1.93901 0.00000 0.00000 0.00001 0.00001 1.93901 A17 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.79324 0.00000 0.00000 0.00001 0.00001 1.79325 A20 1.79316 0.00000 0.00000 0.00001 0.00001 1.79316 A21 1.79324 0.00000 0.00000 0.00001 0.00001 1.79324 D1 1.18703 0.00000 0.00000 0.00000 0.00000 1.18704 D2 3.04479 0.00000 0.00000 0.00001 0.00001 3.04480 D3 -3.04594 0.00000 0.00000 -0.00001 -0.00001 -3.04595 D4 -1.18819 0.00000 0.00000 0.00000 0.00000 -1.18819 D5 -0.92950 0.00000 0.00000 0.00000 0.00000 -0.92951 D6 0.92825 0.00000 0.00000 0.00001 0.00001 0.92826 D7 3.04534 0.00000 0.00000 0.00001 0.00001 3.04535 D8 1.18764 0.00000 0.00000 0.00000 0.00000 1.18765 D9 -1.18763 0.00000 0.00000 0.00000 0.00000 -1.18763 D10 -3.04532 0.00000 0.00000 -0.00001 -0.00001 -3.04533 D11 0.92886 0.00000 0.00000 0.00001 0.00001 0.92886 D12 -0.92884 0.00000 0.00000 0.00000 0.00000 -0.92884 D13 1.18815 0.00000 0.00000 0.00000 0.00000 1.18815 D14 3.04591 0.00000 0.00000 0.00001 0.00001 3.04592 D15 -3.04482 0.00000 0.00000 -0.00001 -0.00001 -3.04484 D16 -1.18707 0.00000 0.00000 0.00000 0.00000 -1.18707 D17 -0.92829 0.00000 0.00000 -0.00001 -0.00001 -0.92830 D18 0.92947 0.00000 0.00000 0.00000 0.00000 0.92947 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.167236D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0969 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2546 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0941 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2514 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5601 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4353 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0953 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2517 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0954 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2518 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5614 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4338 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0942 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2515 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0969 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2546 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.56 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7452 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7404 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.745 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0119 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4534 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.5196 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0781 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.2566 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.1849 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.485 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.047 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0461 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4841 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2196 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2184 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0759 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.5176 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4556 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0139 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.1872 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073893 1.327412 -0.304740 2 1 0 -0.275621 0.819333 -1.205431 3 1 0 -0.273196 2.362304 -0.313672 4 1 0 1.161109 1.278447 -0.222912 5 6 0 0.071008 -1.139769 1.117502 6 1 0 -0.277418 -1.665296 2.008553 7 1 0 -0.279033 -1.664140 0.226404 8 1 0 1.158391 -1.046352 1.116579 9 6 0 0.076500 1.325566 2.542925 10 1 0 -0.270539 2.360456 2.553813 11 1 0 -0.271394 0.816343 3.443598 12 1 0 1.163565 1.276672 2.459061 13 16 0 -0.712840 0.505705 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091582 1.782134 0.000000 4 H 1.091390 1.800089 1.800060 0.000000 5 C 2.847765 3.058472 3.798849 2.972002 0.000000 6 H 3.798821 4.062398 4.649119 3.964141 1.091582 7 H 3.058767 2.866671 4.062508 3.306767 1.091581 8 H 2.971707 3.305889 3.964089 2.683083 1.091390 9 C 2.847666 3.798741 3.058964 2.971271 2.847760 10 H 3.058943 4.062881 2.867487 3.306139 3.798844 11 H 3.798743 4.649031 4.062890 3.963445 3.058485 12 H 2.971288 3.963447 3.306196 2.681975 2.971977 13 S 1.822632 2.386171 2.386128 2.431110 1.822637 6 7 8 9 10 6 H 0.000000 7 H 1.782150 0.000000 8 H 1.800072 1.800073 0.000000 9 C 3.058768 3.798818 2.971691 0.000000 10 H 4.062515 4.649116 3.964067 1.091582 0.000000 11 H 2.866691 4.062412 3.305894 1.091581 1.782134 12 H 3.306745 3.964117 2.683044 1.091390 1.800061 13 S 2.386135 2.386137 2.431130 1.822632 2.386128 11 12 13 11 H 0.000000 12 H 1.800089 0.000000 13 S 2.386171 2.431109 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): 5.9074395 5.9070465 3.6665304 1\1\GINC-DYN1214-9\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\TC1309\27-Jan-201 4\0\\# opt=tight b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectiv ity int=ultrafine scf=conver=9\\Title Card Required\\1,1\C,0.07389256, 1.32741242,-0.30473953\H,-0.27562065,0.81933311,-1.20543087\H,-0.27319 628,2.36230449,-0.31367193\H,1.16110855,1.27844672,-0.22291173\C,0.071 0075,-1.1397689,1.11750219\H,-0.27741818,-1.6652955,2.00855305\H,-0.27 903296,-1.66414042,0.2264039\H,1.15839133,-1.04635233,1.11657869\C,0.0 7650039,1.32556582,2.54292516\H,-0.27053897,2.36045577,2.55381291\H,-0 .27139381,0.8163431,3.44359751\H,1.16356493,1.27667187,2.45906109\S,-0 .71283977,0.50570501,1.11928209\\Version=EM64M-G09RevD.01\HF=-517.6832 736\RMSD=3.252e-10\RMSF=1.334e-06\Dipole=0.3797,-0.0006385,-0.0003481\ Quadrupole=-5.7280434,1.0843216,4.6437219,0.0266987,0.042456,2.0153175 \PG=C01 [X(C3H9S1)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 1 minutes 41.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:31:06 2014.