Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102677/Gau-24757.inp" -scrdir="/home/scan-user-1/run/102677/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24758. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311541.cx1b/rwf -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------ SCH34 6-31G Energy ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.00007 -0.00006 -0.52122 C 1.1128 -1.21025 0.26546 H 0.81247 -2.20033 -0.08249 H 2.12442 -0.99426 -0.08311 H 1.04855 -1.13972 1.35265 C 0.49186 1.56878 0.26542 H 1.49935 1.80372 -0.08286 H -0.20111 2.33691 -0.08286 H 0.46335 1.47781 1.35263 C -1.60457 -0.35845 0.26551 H -2.31174 0.39673 -0.08255 H -1.92343 -1.34254 -0.08294 H -1.51133 -0.33787 1.35268 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000068 -0.000059 -0.521219 2 6 0 1.112800 -1.210254 0.265462 3 1 0 0.812465 -2.200332 -0.082494 4 1 0 2.124417 -0.994259 -0.083108 5 1 0 1.048547 -1.139716 1.352654 6 6 0 0.491862 1.568781 0.265417 7 1 0 1.499347 1.803718 -0.082860 8 1 0 -0.201106 2.336911 -0.082855 9 1 0 0.463346 1.477810 1.352625 10 6 0 -1.604566 -0.358445 0.265512 11 1 0 -2.311735 0.396730 -0.082546 12 1 0 -1.923430 -1.342536 -0.082936 13 1 0 -1.511334 -0.337873 1.352682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822612 0.000000 3 H 2.386187 1.091572 0.000000 4 H 2.386171 1.091569 1.782086 0.000000 5 H 2.431010 1.091371 1.800081 1.800018 0.000000 6 C 1.822649 2.847560 3.798689 3.058738 2.971185 7 H 2.386214 3.058558 4.062539 2.866947 3.305711 8 H 2.386212 3.798691 4.649075 4.062604 3.963490 9 H 2.431078 2.971431 3.963607 3.306299 2.682145 10 C 1.822581 2.847746 3.058708 3.798830 2.971745 11 H 2.386143 3.798809 4.062679 4.649118 3.963832 12 H 2.386139 3.059015 2.867217 4.062802 3.306766 13 H 2.430956 2.971393 3.305832 3.963713 2.682525 6 7 8 9 10 6 C 0.000000 7 H 1.091567 0.000000 8 H 1.091568 1.782087 0.000000 9 H 1.091380 1.800036 1.800043 0.000000 10 C 2.847668 3.798761 3.058758 2.971516 0.000000 11 H 3.058584 4.062507 2.866890 3.305983 1.091568 12 H 3.798783 4.649120 4.062601 3.963822 1.091570 13 H 2.971577 3.963760 3.306347 2.682548 1.091354 11 12 13 11 H 0.000000 12 H 1.782085 0.000000 13 H 1.800045 1.800047 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000068 -0.000059 -0.521219 2 6 0 1.112907 -1.210155 0.265462 3 1 0 0.812660 -2.200260 -0.082494 4 1 0 2.124505 -0.994071 -0.083108 5 1 0 1.048648 -1.139623 1.352654 6 6 0 0.491723 1.568825 0.265417 7 1 0 1.499187 1.803851 -0.082860 8 1 0 -0.201313 2.336893 -0.082855 9 1 0 0.463215 1.477851 1.352625 10 6 0 -1.604534 -0.358587 0.265512 11 1 0 -2.311770 0.396525 -0.082546 12 1 0 -1.923311 -1.342706 -0.082936 13 1 0 -1.511304 -0.338007 1.352682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077256 5.9070571 3.6666950 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9444518616 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683274567 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41826 -10.41826 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18210 -1.06909 -0.92094 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66855 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60268 -0.58063 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17624 -0.13427 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02775 -0.00493 Alpha virt. eigenvalues -- -0.00490 0.01358 0.16085 0.17614 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25274 0.37268 0.39643 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48796 0.48797 0.56394 Alpha virt. eigenvalues -- 0.58602 0.59305 0.59307 0.65039 0.65039 Alpha virt. eigenvalues -- 0.65523 0.66935 0.71072 0.71074 0.71733 Alpha virt. eigenvalues -- 0.71734 0.71841 0.80390 0.80391 1.09269 Alpha virt. eigenvalues -- 1.10799 1.10805 1.21619 1.24093 1.24094 Alpha virt. eigenvalues -- 1.31729 1.31730 1.39904 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82565 1.82575 1.84399 1.84400 Alpha virt. eigenvalues -- 1.87313 1.87313 1.89734 1.91315 1.91318 Alpha virt. eigenvalues -- 2.15000 2.15001 2.15224 2.15337 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38469 2.42229 2.42231 2.59528 Alpha virt. eigenvalues -- 2.59529 2.62137 2.63303 2.63888 2.63889 Alpha virt. eigenvalues -- 2.93734 2.99015 2.99017 3.18699 3.20246 Alpha virt. eigenvalues -- 3.20247 3.21845 3.22619 3.22620 3.70238 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971295 0.250613 -0.030585 -0.030585 -0.032222 0.250618 2 C 0.250613 5.162916 0.381890 0.381894 0.376172 -0.030120 3 H -0.030585 0.381890 0.462075 -0.014794 -0.018445 0.002100 4 H -0.030585 0.381894 -0.014794 0.462068 -0.018453 -0.000572 5 H -0.032222 0.376172 -0.018445 -0.018453 0.492247 -0.004104 6 C 0.250618 -0.030120 0.002100 -0.000572 -0.004104 5.162911 7 H -0.030584 -0.000572 0.000001 0.001494 -0.000283 0.381891 8 H -0.030584 0.002100 -0.000053 0.000001 0.000005 0.381891 9 H -0.032219 -0.004103 0.000005 -0.000283 0.004028 0.376172 10 C 0.250612 -0.030112 -0.000573 0.002099 -0.004101 -0.030115 11 H -0.030585 0.002099 0.000001 -0.000052 0.000005 -0.000574 12 H -0.030587 -0.000572 0.001493 0.000001 -0.000282 0.002099 13 H -0.032224 -0.004103 -0.000283 0.000005 0.004026 -0.004101 7 8 9 10 11 12 1 S -0.030584 -0.030584 -0.032219 0.250612 -0.030585 -0.030587 2 C -0.000572 0.002100 -0.004103 -0.030112 0.002099 -0.000572 3 H 0.000001 -0.000053 0.000005 -0.000573 0.000001 0.001493 4 H 0.001494 0.000001 -0.000283 0.002099 -0.000052 0.000001 5 H -0.000283 0.000005 0.004028 -0.004101 0.000005 -0.000282 6 C 0.381891 0.381891 0.376172 -0.030115 -0.000574 0.002099 7 H 0.462077 -0.014794 -0.018451 0.002099 0.000001 -0.000052 8 H -0.014794 0.462078 -0.018450 -0.000573 0.001494 0.000001 9 H -0.018451 -0.018450 0.492250 -0.004102 -0.000283 0.000005 10 C 0.002099 -0.000573 -0.004102 5.162912 0.381892 0.381894 11 H 0.000001 0.001494 -0.000283 0.381892 0.462068 -0.014794 12 H -0.000052 0.000001 0.000005 0.381894 -0.014794 0.462062 13 H 0.000005 -0.000283 0.004025 0.376173 -0.018448 -0.018448 13 1 S -0.032224 2 C -0.004103 3 H -0.000283 4 H 0.000005 5 H 0.004026 6 C -0.004101 7 H 0.000005 8 H -0.000283 9 H 0.004025 10 C 0.376173 11 H -0.018448 12 H -0.018448 13 H 0.492244 Mulliken charges: 1 1 S 0.557038 2 C -0.488102 3 H 0.217168 4 H 0.217179 5 H 0.201407 6 C -0.488095 7 H 0.217170 8 H 0.217167 9 H 0.201406 10 C -0.488106 11 H 0.217175 12 H 0.217181 13 H 0.201412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557038 2 C 0.147653 6 C 0.147647 10 C 0.147662 Electronic spatial extent (au): = 413.9400 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8893 YY= -22.8906 ZZ= -30.6372 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5831 YY= 2.5818 ZZ= -5.1648 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3776 YYY= 1.8437 ZZZ= 5.4624 XYY= 2.3762 XXY= -1.8442 XXZ= -0.7847 XZZ= 0.0011 YZZ= 0.0003 YYZ= -0.7845 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2019 YYYY= -194.1799 ZZZZ= -76.3904 XXXY= -0.0007 XXXZ= -2.0418 YYYX= 0.0000 YYYZ= 1.5811 ZZZX= 0.0013 ZZZY= 0.0005 XXYY= -64.7290 XXZZ= -50.5184 YYZZ= -50.5165 XXYZ= -1.5806 YYXZ= 2.0403 ZZXY= 0.0008 N-N= 1.859444518616D+02 E-N=-1.583513055804D+03 KE= 5.151297583393D+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: SCH34 6-31G Energy Storage needed: 36272 in NPA, 48039 in NBO ( 917503025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.28722 2 S 1 S Cor( 2S) 1.99923 -8.86854 3 S 1 S Val( 3S) 1.54954 -0.91682 4 S 1 S Ryd( 4S) 0.00229 0.67071 5 S 1 S Ryd( 5S) 0.00001 3.65487 6 S 1 px Cor( 2p) 1.99989 -6.18072 7 S 1 px Val( 3p) 0.96890 -0.39977 8 S 1 px Ryd( 4p) 0.00201 0.19074 9 S 1 py Cor( 2p) 1.99989 -6.18072 10 S 1 py Val( 3p) 0.96894 -0.39979 11 S 1 py Ryd( 4p) 0.00201 0.19075 12 S 1 pz Cor( 2p) 1.99993 -6.17629 13 S 1 pz Val( 3p) 1.55202 -0.45672 14 S 1 pz Ryd( 4p) 0.00718 0.19704 15 S 1 dxy Ryd( 3d) 0.00721 0.76522 16 S 1 dxz Ryd( 3d) 0.00688 0.74527 17 S 1 dyz Ryd( 3d) 0.00688 0.74520 18 S 1 dx2y2 Ryd( 3d) 0.00721 0.76520 19 S 1 dz2 Ryd( 3d) 0.00309 0.69973 20 C 2 S Cor( 1S) 1.99943 -10.30667 21 C 2 S Val( 2S) 1.21217 -0.55113 22 C 2 S Ryd( 3S) 0.00152 0.95247 23 C 2 S Ryd( 4S) 0.00002 4.06516 24 C 2 px Val( 2p) 1.19737 -0.33810 25 C 2 px Ryd( 3p) 0.00137 0.45372 26 C 2 py Val( 2p) 1.17522 -0.34034 27 C 2 py Ryd( 3p) 0.00148 0.45112 28 C 2 pz Val( 2p) 1.25251 -0.32722 29 C 2 pz Ryd( 3p) 0.00068 0.42902 30 C 2 dxy Ryd( 3d) 0.00105 1.91314 31 C 2 dxz Ryd( 3d) 0.00076 1.88115 32 C 2 dyz Ryd( 3d) 0.00079 1.87174 33 C 2 dx2y2 Ryd( 3d) 0.00042 2.07534 34 C 2 dz2 Ryd( 3d) 0.00077 2.25678 35 H 3 S Val( 1S) 0.70160 -0.09033 36 H 3 S Ryd( 2S) 0.00058 0.44963 37 H 3 px Ryd( 2p) 0.00007 2.15241 38 H 3 py Ryd( 2p) 0.00035 2.67885 39 H 3 pz Ryd( 2p) 0.00008 2.16748 40 H 4 S Val( 1S) 0.70159 -0.09033 41 H 4 S Ryd( 2S) 0.00058 0.44964 42 H 4 px Ryd( 2p) 0.00035 2.70670 43 H 4 py Ryd( 2p) 0.00006 2.12435 44 H 4 pz Ryd( 2p) 0.00008 2.16775 45 H 5 S Val( 1S) 0.71951 -0.10095 46 H 5 S Ryd( 2S) 0.00141 0.45781 47 H 5 px Ryd( 2p) 0.00005 2.09499 48 H 5 py Ryd( 2p) 0.00006 2.09152 49 H 5 pz Ryd( 2p) 0.00038 2.80440 50 C 6 S Cor( 1S) 1.99943 -10.30668 51 C 6 S Val( 2S) 1.21217 -0.55113 52 C 6 S Ryd( 3S) 0.00152 0.95248 53 C 6 S Ryd( 4S) 0.00002 4.06515 54 C 6 px Val( 2p) 1.29529 -0.32817 55 C 6 px Ryd( 3p) 0.00089 0.46548 56 C 6 py Val( 2p) 1.07727 -0.35025 57 C 6 py Ryd( 3p) 0.00196 0.43939 58 C 6 pz Val( 2p) 1.25252 -0.32722 59 C 6 pz Ryd( 3p) 0.00068 0.42903 60 C 6 dxy Ryd( 3d) 0.00063 2.02289 61 C 6 dxz Ryd( 3d) 0.00060 1.92141 62 C 6 dyz Ryd( 3d) 0.00095 1.83146 63 C 6 dx2y2 Ryd( 3d) 0.00085 1.96558 64 C 6 dz2 Ryd( 3d) 0.00077 2.25678 65 H 7 S Val( 1S) 0.70160 -0.09033 66 H 7 S Ryd( 2S) 0.00058 0.44964 67 H 7 px Ryd( 2p) 0.00032 2.71182 68 H 7 py Ryd( 2p) 0.00010 2.11933 69 H 7 pz Ryd( 2p) 0.00008 2.16763 70 H 8 S Val( 1S) 0.70160 -0.09033 71 H 8 S Ryd( 2S) 0.00058 0.44964 72 H 8 px Ryd( 2p) 0.00015 2.39424 73 H 8 py Ryd( 2p) 0.00026 2.43692 74 H 8 pz Ryd( 2p) 0.00008 2.16763 75 H 9 S Val( 1S) 0.71951 -0.10096 76 H 9 S Ryd( 2S) 0.00141 0.45781 77 H 9 px Ryd( 2p) 0.00004 2.11050 78 H 9 py Ryd( 2p) 0.00007 2.07600 79 H 9 pz Ryd( 2p) 0.00038 2.80439 80 C 10 S Cor( 1S) 1.99943 -10.30667 81 C 10 S Val( 2S) 1.21216 -0.55113 82 C 10 S Ryd( 3S) 0.00152 0.95246 83 C 10 S Ryd( 4S) 0.00002 4.06517 84 C 10 px Val( 2p) 1.06618 -0.35139 85 C 10 px Ryd( 3p) 0.00202 0.43803 86 C 10 py Val( 2p) 1.30643 -0.32705 87 C 10 py Ryd( 3p) 0.00084 0.46678 88 C 10 pz Val( 2p) 1.25251 -0.32722 89 C 10 pz Ryd( 3p) 0.00068 0.42902 90 C 10 dxy Ryd( 3d) 0.00053 2.04681 91 C 10 dxz Ryd( 3d) 0.00097 1.82690 92 C 10 dyz Ryd( 3d) 0.00058 1.92603 93 C 10 dx2y2 Ryd( 3d) 0.00094 1.94168 94 C 10 dz2 Ryd( 3d) 0.00077 2.25678 95 H 11 S Val( 1S) 0.70159 -0.09034 96 H 11 S Ryd( 2S) 0.00058 0.44964 97 H 11 px Ryd( 2p) 0.00024 2.38246 98 H 11 py Ryd( 2p) 0.00018 2.44877 99 H 11 pz Ryd( 2p) 0.00008 2.16753 100 H 12 S Val( 1S) 0.70159 -0.09033 101 H 12 S Ryd( 2S) 0.00058 0.44964 102 H 12 px Ryd( 2p) 0.00012 2.14574 103 H 12 py Ryd( 2p) 0.00030 2.68534 104 H 12 pz Ryd( 2p) 0.00008 2.16769 105 H 13 S Val( 1S) 0.71951 -0.10094 106 H 13 S Ryd( 2S) 0.00141 0.45779 107 H 13 px Ryd( 2p) 0.00007 2.07426 108 H 13 py Ryd( 2p) 0.00004 2.11226 109 H 13 pz Ryd( 2p) 0.00038 2.80442 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.91690 9.99896 5.03940 0.04475 15.08310 C 2 -0.84556 1.99943 4.83727 0.00887 6.84556 H 3 0.29733 0.00000 0.70160 0.00107 0.70267 H 4 0.29734 0.00000 0.70159 0.00107 0.70266 H 5 0.27860 0.00000 0.71951 0.00189 0.72140 C 6 -0.84555 1.99943 4.83725 0.00887 6.84555 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.29733 0.00000 0.70160 0.00107 0.70267 H 9 0.27860 0.00000 0.71951 0.00189 0.72140 C 10 -0.84557 1.99943 4.83728 0.00887 6.84557 H 11 0.29734 0.00000 0.70159 0.00107 0.70266 H 12 0.29734 0.00000 0.70159 0.00107 0.70266 H 13 0.27860 0.00000 0.71951 0.00189 0.72140 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08348 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 99.6896% of 26) Natural Minimal Basis 41.91652 ( 99.8012% of 42) Natural Rydberg Basis 0.08348 ( 0.1988% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) C 2 [core]2S( 1.21)2p( 3.63) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.72) C 6 [core]2S( 1.21)2p( 3.63) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) C 10 [core]2S( 1.21)2p( 3.63) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83522 0.16478 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83800 ( 99.377% of 26) ================== ============================ Total Lewis 41.83522 ( 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 0.16478 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98631) BD ( 1) S 1 - C 2 ( 51.33%) 0.7164* S 1 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 0.5495 -0.0242 0.0000 -0.5976 0.0263 0.0000 0.4039 0.0260 -0.0493 0.0420 -0.0456 -0.0041 -0.0051 ( 48.67%) 0.6976* C 2 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 -0.5538 0.0043 0.6021 -0.0047 -0.3636 -0.0098 -0.0264 0.0163 -0.0177 -0.0022 -0.0096 2. (1.98631) BD ( 1) S 1 - C 6 ( 51.33%) 0.7164* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 0.2428 -0.0107 0.0000 0.7747 -0.0341 0.0000 0.4038 0.0260 0.0282 0.0185 0.0592 -0.0406 -0.0051 ( 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 -0.2447 0.0019 -0.7806 0.0061 -0.3635 -0.0098 0.0152 0.0072 0.0229 -0.0218 -0.0096 3. (1.98631) BD ( 1) S 1 - C 10 ( 51.33%) 0.7164* S 1 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7923 0.0349 0.0000 -0.1771 0.0078 0.0000 0.4039 0.0260 0.0211 -0.0605 -0.0135 0.0448 -0.0051 ( 48.67%) 0.6976* C 10 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7984 -0.0062 0.1784 -0.0014 -0.3636 -0.0098 0.0113 -0.0234 -0.0052 0.0240 -0.0096 4. (1.98721) BD ( 1) C 2 - H 3 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2497 -0.0131 0.7730 0.0065 0.2728 -0.0079 -0.0122 -0.0076 -0.0129 0.0088 0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0030 -0.0220 -0.0058 5. (1.98721) BD ( 1) C 2 - H 4 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7910 0.0053 0.1839 -0.0136 -0.2733 0.0079 0.0106 -0.0136 -0.0065 0.0108 -0.0059 ( 35.17%) 0.5931* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0222 -0.0012 0.0058 6. (1.99412) BD ( 1) C 2 - H 5 ( 64.23%) 0.8014* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0633 0.0137 0.0693 -0.0149 0.8473 0.0075 -0.0023 -0.0060 0.0065 -0.0002 0.0193 ( 35.77%) 0.5981* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0013 0.0014 -0.0226 7. (1.98721) BD ( 1) C 6 - H 7 ( 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 0.7942 -0.0009 0.1703 0.0145 -0.2731 0.0079 0.0015 -0.0150 0.0001 0.0150 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0206 -0.0084 0.0058 8. (1.98722) BD ( 1) C 6 - H 8 ( 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 0.5549 -0.0091 -0.5931 -0.0114 0.2731 -0.0079 0.0146 -0.0124 0.0085 -0.0038 0.0059 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0121 0.0187 -0.0058 9. (1.99412) BD ( 1) C 6 - H 9 ( 64.23%) 0.8014* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0280 0.0060 -0.0895 0.0193 0.8473 0.0075 0.0013 -0.0027 -0.0085 -0.0019 0.0193 ( 35.77%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0006 -0.0018 -0.0226 10. (1.98721) BD ( 1) C 10 - H 11 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.5445 -0.0121 0.6027 -0.0081 -0.2729 0.0079 -0.0138 0.0074 -0.0131 -0.0062 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0176 -0.0136 0.0058 11. (1.98721) BD ( 1) C 10 - H 12 ( 64.83%) 0.8051* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2363 0.0144 0.7770 -0.0021 0.2732 -0.0079 -0.0040 -0.0011 -0.0150 0.0146 0.0059 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0101 -0.0198 -0.0058 12. (1.99412) BD ( 1) C 10 - H 13 ( 64.23%) 0.8014* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0916 -0.0197 0.0203 -0.0044 0.8473 0.0075 0.0010 0.0087 0.0019 0.0021 0.0193 ( 35.77%) 0.5981* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0018 0.0004 -0.0226 13. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99923) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99989) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99989) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97342) LP ( 1) S 1 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7122 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00672) RY*( 1) S 1 s( 23.80%)p 1.43( 34.11%)d 1.77( 42.10%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0394 -0.5827 0.0000 0.0000 0.0000 -0.0003 0.6488 23. (0.00450) RY*( 2) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0287 0.0450 0.0000 -0.0370 -0.0579 0.0000 0.0000 0.0000 0.9746 0.1267 -0.1631 0.0006 0.0000 24. (0.00450) RY*( 3) S 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0370 0.0580 0.0000 0.0287 0.0449 0.0000 0.0000 -0.0002 -0.0005 0.1630 0.1267 0.9746 0.0002 25. (0.00137) RY*( 4) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0848 0.0492 0.0000 0.0000 0.0000 0.1627 0.0001 0.9736 -0.1263 -0.0001 26. (0.00137) RY*( 5) S 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0848 0.0490 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.1263 0.9737 -0.0001 -0.1626 -0.0001 27. (0.00075) RY*( 6) S 1 s( 70.45%)p 0.38( 26.88%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8381 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0186 0.5181 0.0000 0.0000 0.0000 0.0001 -0.1636 28. (0.00012) RY*( 7) S 1 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 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0508 0.0002 -0.0600 -0.0394 0.0000 29. (0.00012) RY*( 8) S 1 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 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0394 -0.0598 -0.0001 -0.0509 0.0000 30. (0.00000) RY*( 9) S 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 31. (0.00000) RY*(10) S 1 s( 5.81%)p 6.71( 38.98%)d 9.50( 55.21%) 32. (0.00237) RY*( 1) C 2 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 0.0115 0.4331 -0.0125 -0.4709 -0.0019 -0.1352 -0.0430 0.1714 -0.1863 -0.0035 0.1705 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0082 0.6612 0.0075 0.6080 0.0000 -0.0002 0.0362 -0.0569 -0.0524 -0.4309 0.0000 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 0.0113 -0.1837 -0.0122 0.1995 0.0117 -0.8558 -0.1485 -0.1234 0.1341 -0.0124 -0.2869 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.08( 25.28%)d81.99( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 -0.0132 0.3191 0.0144 -0.3469 -0.0026 0.1740 -0.0038 -0.4684 0.5090 -0.0004 -0.5095 36. (0.00005) RY*( 5) C 2 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 37. (0.00002) RY*( 6) C 2 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 38. (0.00000) RY*( 7) C 2 s( 97.74%)p 0.01( 1.12%)d 0.01( 1.14%) 39. (0.00000) RY*( 8) C 2 s( 3.51%)p 1.06( 3.71%)d26.44( 92.78%) 40. (0.00001) RY*( 9) C 2 s( 20.71%)p 0.74( 15.28%)d 3.09( 64.01%) 41. (0.00000) RY*(10) C 2 s( 7.40%)p 0.53( 3.96%)d11.99( 88.65%) 42. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1258 0.0724 -0.1417 43. (0.00005) RY*( 2) H 3 s( 3.21%)p30.15( 96.79%) 44. (0.00004) RY*( 3) H 3 s( 0.83%)p99.99( 99.17%) 45. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 46. (0.00060) RY*( 1) H 4 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0617 0.1314 -0.1417 47. (0.00005) RY*( 2) H 4 s( 3.21%)p30.14( 96.79%) 48. (0.00004) RY*( 3) H 4 s( 0.82%)p99.99( 99.18%) 49. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 50. (0.00145) RY*( 1) H 5 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0956 0.1041 0.0013 51. (0.00004) RY*( 2) H 5 s( 0.92%)p99.99( 99.08%) 52. (0.00004) RY*( 3) H 5 s( 1.02%)p96.73( 98.98%) 53. (0.00000) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 54. (0.00237) RY*( 1) C 6 s( 47.72%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0328 0.0051 0.1913 0.0163 0.6105 -0.0019 -0.1352 0.0247 0.0757 0.2416 -0.0354 0.1705 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 0.0106 0.8572 -0.0033 -0.2686 0.0000 -0.0001 -0.3550 -0.0739 0.0232 -0.2468 0.0000 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.42( 80.63%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 0.0050 -0.0812 0.0159 -0.2588 0.0117 -0.8558 0.0851 -0.0545 -0.1739 -0.1223 -0.2869 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.08( 25.29%)d81.96( 73.81%) 0.0000 -0.0133 -0.0277 0.0898 -0.0058 0.1410 -0.0186 0.4498 -0.0026 0.1740 0.0021 -0.2070 -0.6601 -0.0031 -0.5094 58. (0.00005) RY*( 5) C 6 s( 16.49%)p 1.75( 28.86%)d 3.31( 54.65%) 59. (0.00002) RY*( 6) C 6 s( 0.46%)p39.06( 17.96%)d99.99( 81.58%) 60. (0.00000) RY*( 7) C 6 s( 0.01%)p 1.00( 1.46%)d67.33( 98.53%) 61. (0.00001) RY*( 8) C 6 s( 25.13%)p 0.73( 18.32%)d 2.25( 56.54%) 62. (0.00000) RY*( 9) C 6 s( 5.97%)p 0.53( 3.17%)d15.23( 90.87%) 63. (0.00000) RY*(10) C 6 s( 97.79%)p 0.01( 1.05%)d 0.01( 1.16%) 64. (0.00060) RY*( 1) H 7 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0001 -0.1451 -0.1417 65. (0.00005) RY*( 2) H 7 s( 3.21%)p30.15( 96.79%) 66. (0.00004) RY*( 3) H 7 s( 0.83%)p99.99( 99.17%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00060) RY*( 1) H 8 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 -0.0830 -0.1191 -0.1417 69. (0.00005) RY*( 2) H 8 s( 3.21%)p30.15( 96.79%) 70. (0.00004) RY*( 3) H 8 s( 0.83%)p99.99( 99.17%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00145) RY*( 1) H 9 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0423 -0.1348 0.0013 73. (0.00005) RY*( 2) H 9 s( 1.94%)p50.45( 98.06%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.10%)p99.99( 99.90%) 76. (0.00237) RY*( 1) C 10 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 -0.0166 -0.6244 -0.0037 -0.1395 -0.0019 -0.1353 0.0183 -0.2471 -0.0552 0.0390 0.1705 77. (0.00088) RY*( 2) C 10 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.1959 0.0108 0.8766 0.0000 -0.0001 0.3913 0.0169 -0.0756 -0.1841 0.0000 78. (0.00042) RY*( 3) C 10 s( 5.59%)p14.43( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2068 0.1136 -0.0162 0.2647 -0.0036 0.0591 0.0117 -0.8558 0.0635 0.1778 0.0397 0.1349 -0.2869 79. (0.00013) RY*( 4) C 10 s( 0.90%)p28.10( 25.28%)d82.06( 73.82%) 0.0000 -0.0133 -0.0275 0.0898 0.0191 -0.4600 0.0043 -0.1028 -0.0026 0.1740 0.0018 0.6750 0.1509 0.0035 -0.5096 80. (0.00005) RY*( 5) C 10 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 81. (0.00002) RY*( 6) C 10 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 82. (0.00000) RY*( 7) C 10 s( 97.97%)p 0.01( 0.87%)d 0.01( 1.15%) 83. (0.00000) RY*( 8) C 10 s( 0.02%)p79.00( 1.41%)d99.99( 98.57%) 84. (0.00000) RY*( 9) C 10 s( 22.95%)p 0.64( 14.66%)d 2.72( 62.39%) 85. (0.00001) RY*(10) C 10 s( 8.41%)p 0.85( 7.11%)d10.04( 84.47%) 86. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1256 0.0727 -0.1417 87. (0.00005) RY*( 2) H 11 s( 0.84%)p99.99( 99.16%) 88. (0.00004) RY*( 3) H 11 s( 3.19%)p30.32( 96.81%) 89. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 90. (0.00060) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1446 -0.0123 -0.1418 91. (0.00005) RY*( 2) H 12 s( 3.21%)p30.14( 96.79%) 92. (0.00004) RY*( 3) H 12 s( 0.83%)p99.99( 99.17%) 93. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 94. (0.00145) RY*( 1) H 13 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1380 0.0308 0.0013 95. (0.00005) RY*( 2) H 13 s( 1.94%)p50.42( 98.06%) 96. (0.00003) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.10%)p99.99( 99.90%) 98. (0.02231) BD*( 1) S 1 - C 2 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.5495 0.0242 0.0000 0.5976 -0.0263 0.0000 -0.4039 -0.0260 0.0493 -0.0420 0.0456 0.0041 0.0051 ( 51.33%) -0.7164* C 2 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.5538 -0.0043 -0.6021 0.0047 0.3636 0.0098 0.0264 -0.0163 0.0177 0.0022 0.0096 99. (0.02231) BD*( 1) S 1 - C 6 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 -0.2428 0.0107 0.0000 -0.7747 0.0341 0.0000 -0.4038 -0.0260 -0.0282 -0.0185 -0.0592 0.0406 0.0051 ( 51.33%) -0.7164* C 6 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.2447 -0.0019 0.7806 -0.0061 0.3635 0.0098 -0.0152 -0.0072 -0.0229 0.0218 0.0096 100. (0.02231) BD*( 1) S 1 - C 10 ( 48.67%) 0.6976* S 1 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.7923 -0.0349 0.0000 0.1771 -0.0078 0.0000 -0.4039 -0.0260 -0.0211 0.0605 0.0135 -0.0448 0.0051 ( 51.33%) -0.7164* C 10 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.7984 0.0062 -0.1784 0.0014 0.3636 0.0098 -0.0113 0.0234 0.0052 -0.0240 0.0096 101. (0.00461) BD*( 1) C 2 - H 3 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2497 0.0131 -0.7730 -0.0065 -0.2728 0.0079 0.0122 0.0076 0.0129 -0.0088 -0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0030 0.0220 0.0058 102. (0.00461) BD*( 1) C 2 - H 4 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7910 -0.0053 -0.1839 0.0136 0.2733 -0.0079 -0.0106 0.0136 0.0065 -0.0108 0.0059 ( 64.83%) -0.8051* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0222 0.0012 -0.0058 103. (0.01011) BD*( 1) C 2 - H 5 ( 35.77%) 0.5981* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0633 -0.0137 -0.0693 0.0149 -0.8473 -0.0075 0.0023 0.0060 -0.0065 0.0002 -0.0193 ( 64.23%) -0.8014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0013 -0.0014 0.0226 104. (0.00461) BD*( 1) C 6 - H 7 ( 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 -0.7942 0.0009 -0.1703 -0.0145 0.2731 -0.0079 -0.0015 0.0150 -0.0001 -0.0150 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0206 0.0084 -0.0058 105. (0.00461) BD*( 1) C 6 - H 8 ( 35.17%) 0.5931* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.5549 0.0091 0.5931 0.0114 -0.2731 0.0079 -0.0146 0.0124 -0.0085 0.0038 -0.0059 ( 64.83%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0121 -0.0187 0.0058 106. (0.01011) BD*( 1) C 6 - H 9 ( 35.77%) 0.5981* C 6 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0280 -0.0060 0.0895 -0.0193 -0.8473 -0.0075 -0.0013 0.0027 0.0085 0.0019 -0.0193 ( 64.23%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0006 0.0018 0.0226 107. (0.00461) BD*( 1) C 10 - H 11 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.5445 0.0121 -0.6027 0.0081 0.2729 -0.0079 0.0138 -0.0074 0.0131 0.0062 0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0176 0.0136 -0.0058 108. (0.00461) BD*( 1) C 10 - H 12 ( 35.17%) 0.5931* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2363 -0.0144 -0.7770 0.0021 -0.2732 0.0079 0.0040 0.0011 0.0150 -0.0146 -0.0059 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0101 0.0198 0.0058 109. (0.01011) BD*( 1) C 10 - H 13 ( 35.77%) 0.5981* C 10 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0916 0.0197 -0.0203 0.0044 -0.8473 -0.0075 -0.0010 -0.0087 -0.0019 -0.0021 -0.0193 ( 64.23%) -0.8014* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0018 -0.0004 0.0226 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - C 2 64.4 312.6 61.0 312.6 3.4 -- -- -- 2. BD ( 1) S 1 - C 6 64.4 72.6 61.0 72.6 3.4 -- -- -- 3. BD ( 1) S 1 - C 10 64.4 192.6 61.0 192.6 3.4 -- -- -- 21. LP ( 1) S 1 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - C 2 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 1. BD ( 1) S 1 - C 2 /105. BD*( 1) C 6 - H 8 1.21 1.10 0.033 1. BD ( 1) S 1 - C 2 /107. BD*( 1) C 10 - H 11 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 0.54 0.76 0.018 2. BD ( 1) S 1 - C 6 /101. BD*( 1) C 2 - H 3 1.21 1.10 0.033 2. BD ( 1) S 1 - C 6 /108. BD*( 1) C 10 - H 12 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 / 98. BD*( 1) S 1 - C 2 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 0.54 0.76 0.018 3. BD ( 1) S 1 - C 10 /102. BD*( 1) C 2 - H 4 1.21 1.10 0.033 3. BD ( 1) S 1 - C 10 /104. BD*( 1) C 6 - H 7 1.21 1.10 0.033 4. BD ( 1) C 2 - H 3 / 24. RY*( 3) S 1 0.62 1.43 0.027 4. BD ( 1) C 2 - H 3 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 5. BD ( 1) C 2 - H 4 / 24. RY*( 3) S 1 0.55 1.43 0.025 5. BD ( 1) C 2 - H 4 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 7. BD ( 1) C 6 - H 7 / 23. RY*( 2) S 1 0.61 1.43 0.026 7. BD ( 1) C 6 - H 7 /100. BD*( 1) S 1 - C 10 1.86 0.66 0.031 8. BD ( 1) C 6 - H 8 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 10. BD ( 1) C 10 - H 11 / 98. BD*( 1) S 1 - C 2 1.86 0.66 0.031 11. BD ( 1) C 10 - H 12 / 23. RY*( 2) S 1 0.65 1.43 0.027 11. BD ( 1) C 10 - H 12 / 99. BD*( 1) S 1 - C 6 1.86 0.66 0.031 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.63 10.82 0.074 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.63 10.82 0.074 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.61 10.79 0.073 18. CR ( 1) C 2 / 98. BD*( 1) S 1 - C 2 0.93 10.24 0.087 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.63 10.82 0.074 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.63 10.82 0.074 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.61 10.79 0.073 19. CR ( 1) C 6 / 99. BD*( 1) S 1 - C 6 0.93 10.24 0.087 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.63 10.82 0.074 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.63 10.82 0.074 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.61 10.79 0.073 20. CR ( 1) C 10 /100. BD*( 1) S 1 - C 10 0.93 10.24 0.087 21. LP ( 1) S 1 /103. BD*( 1) C 2 - H 5 2.32 1.02 0.043 21. LP ( 1) S 1 /106. BD*( 1) C 6 - H 9 2.32 1.02 0.043 21. LP ( 1) S 1 /109. BD*( 1) C 10 - H 13 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) S 1 - C 2 1.98631 -0.83007 105(v),107(v),100(g),99(g) 2. BD ( 1) S 1 - C 6 1.98631 -0.83004 101(v),108(v),100(g),98(g) 3. BD ( 1) S 1 - C 10 1.98631 -0.83009 102(v),104(v),98(g),99(g) 4. BD ( 1) C 2 - H 3 1.98721 -0.72256 99(v),24(v) 5. BD ( 1) C 2 - H 4 1.98721 -0.72256 100(v),24(v) 6. BD ( 1) C 2 - H 5 1.99412 -0.72710 7. BD ( 1) C 6 - H 7 1.98721 -0.72256 100(v),23(v) 8. BD ( 1) C 6 - H 8 1.98722 -0.72255 98(v) 9. BD ( 1) C 6 - H 9 1.99412 -0.72709 10. BD ( 1) C 10 - H 11 1.98721 -0.72256 98(v) 11. BD ( 1) C 10 - H 12 1.98721 -0.72256 99(v),23(v) 12. BD ( 1) C 10 - H 13 1.99412 -0.72710 13. CR ( 1) S 1 2.00000 -88.28722 14. CR ( 2) S 1 1.99923 -8.86855 15. CR ( 3) S 1 1.99989 -6.18072 16. CR ( 4) S 1 1.99989 -6.18072 17. CR ( 5) S 1 1.99993 -6.17626 18. CR ( 1) C 2 1.99942 -10.30644 98(g),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99942 -10.30644 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99942 -10.30643 100(g),86(v),90(v),94(v) 21. LP ( 1) S 1 1.97342 -0.75309 109(v),103(v),106(v) 22. RY*( 1) S 1 0.00672 0.32859 23. RY*( 2) S 1 0.00450 0.70722 24. RY*( 3) S 1 0.00450 0.70722 25. RY*( 4) S 1 0.00137 0.78727 26. RY*( 5) S 1 0.00137 0.78728 27. RY*( 6) S 1 0.00075 0.66088 28. RY*( 7) S 1 0.00012 0.18380 29. RY*( 8) S 1 0.00012 0.18383 30. RY*( 9) S 1 0.00000 3.66842 31. RY*( 10) S 1 0.00000 0.56717 32. RY*( 1) C 2 0.00237 0.91167 33. RY*( 2) C 2 0.00088 0.76702 34. RY*( 3) C 2 0.00042 0.69080 35. RY*( 4) C 2 0.00013 1.53339 36. RY*( 5) C 2 0.00005 1.37094 37. RY*( 6) C 2 0.00002 1.56582 38. RY*( 7) C 2 0.00000 3.98451 39. RY*( 8) C 2 0.00000 2.04780 40. RY*( 9) C 2 0.00001 1.56745 41. RY*( 10) C 2 0.00000 1.89483 42. RY*( 1) H 3 0.00060 0.51082 43. RY*( 2) H 3 0.00005 2.07665 44. RY*( 3) H 3 0.00004 2.09430 45. RY*( 4) H 3 0.00001 2.76140 46. RY*( 1) H 4 0.00060 0.51081 47. RY*( 2) H 4 0.00005 2.07661 48. RY*( 3) H 4 0.00004 2.09438 49. RY*( 4) H 4 0.00001 2.76143 50. RY*( 1) H 5 0.00145 0.48437 51. RY*( 2) H 5 0.00004 2.10465 52. RY*( 3) H 5 0.00004 2.10361 53. RY*( 4) H 5 0.00000 2.74960 54. RY*( 1) C 6 0.00237 0.91169 55. RY*( 2) C 6 0.00088 0.76699 56. RY*( 3) C 6 0.00042 0.69089 57. RY*( 4) C 6 0.00013 1.53330 58. RY*( 5) C 6 0.00005 1.37102 59. RY*( 6) C 6 0.00002 1.56503 60. RY*( 7) C 6 0.00000 2.13615 61. RY*( 8) C 6 0.00001 1.44612 62. RY*( 9) C 6 0.00000 1.92555 63. RY*( 10) C 6 0.00000 3.98752 64. RY*( 1) H 7 0.00060 0.51080 65. RY*( 2) H 7 0.00005 2.07663 66. RY*( 3) H 7 0.00004 2.09435 67. RY*( 4) H 7 0.00001 2.76143 68. RY*( 1) H 8 0.00060 0.51081 69. RY*( 2) H 8 0.00005 2.07664 70. RY*( 3) H 8 0.00004 2.09434 71. RY*( 4) H 8 0.00001 2.76142 72. RY*( 1) H 9 0.00145 0.48436 73. RY*( 2) H 9 0.00005 2.09400 74. RY*( 3) H 9 0.00003 2.11426 75. RY*( 4) H 9 0.00000 2.74959 76. RY*( 1) C 10 0.00237 0.91165 77. RY*( 2) C 10 0.00088 0.76706 78. RY*( 3) C 10 0.00042 0.69077 79. RY*( 4) C 10 0.00013 1.53342 80. RY*( 5) C 10 0.00005 1.37088 81. RY*( 6) C 10 0.00002 1.56575 82. RY*( 7) C 10 0.00000 3.99279 83. RY*( 8) C 10 0.00000 2.13431 84. RY*( 9) C 10 0.00000 1.53223 85. RY*( 10) C 10 0.00001 1.83538 86. RY*( 1) H 11 0.00060 0.51083 87. RY*( 2) H 11 0.00005 2.12104 88. RY*( 3) H 11 0.00004 2.04991 89. RY*( 4) H 11 0.00001 2.76140 90. RY*( 1) H 12 0.00060 0.51083 91. RY*( 2) H 12 0.00005 2.07663 92. RY*( 3) H 12 0.00004 2.09434 93. RY*( 4) H 12 0.00001 2.76141 94. RY*( 1) H 13 0.00145 0.48436 95. RY*( 2) H 13 0.00005 2.09400 96. RY*( 3) H 13 0.00003 2.11426 97. RY*( 4) H 13 0.00000 2.74963 98. BD*( 1) S 1 - C 2 0.02231 -0.06534 99. BD*( 1) S 1 - C 6 0.02231 -0.06537 100. BD*( 1) S 1 - C 10 0.02231 -0.06532 101. BD*( 1) C 2 - H 3 0.00461 0.26957 102. BD*( 1) C 2 - H 4 0.00461 0.26957 103. BD*( 1) C 2 - H 5 0.01011 0.26314 104. BD*( 1) C 6 - H 7 0.00461 0.26958 105. BD*( 1) C 6 - H 8 0.00461 0.26958 106. BD*( 1) C 6 - H 9 0.01011 0.26313 107. BD*( 1) C 10 - H 11 0.00461 0.26956 108. BD*( 1) C 10 - H 12 0.00461 0.26957 109. BD*( 1) C 10 - H 13 0.01011 0.26317 ------------------------------- Total Lewis 41.83522 ( 99.6077%) 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-CX1-29-15-1\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\20-No v-2014\0\\# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=u ltrafine\\SCH34 6-31G Energy\\1,1\S,0,-0.000068,-0.000059,-0.521219\C, 0,1.1128,-1.210254,0.265462\H,0,0.812465,-2.200332,-0.082494\H,0,2.124 417,-0.994259,-0.083108\H,0,1.048547,-1.139716,1.352654\C,0,0.491862,1 .568781,0.265417\H,0,1.499347,1.803718,-0.08286\H,0,-0.201106,2.336911 ,-0.082855\H,0,0.463346,1.47781,1.352625\C,0,-1.604566,-0.358445,0.265 512\H,0,-2.311735,0.39673,-0.082546\H,0,-1.92343,-1.342536,-0.082936\H ,0,-1.511334,-0.337873,1.352682\\Version=ES64L-G09RevD.01\State=1-A\HF =-517.6832746\RMSD=1.766e-09\Dipole=-0.000001,-0.0000033,0.3796937\Qua drupole=1.9204606,1.9194737,-3.8399343,-0.0000186,0.0000423,0.0000787\ PG=C01 [X(C3H9S1)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 1 minutes 3.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 19:03:26 2014.