Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101033/Gau-5300.inp" -scrdir="/home/scan-user-1/run/101033/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5301. 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-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8129350.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- SMe3 Energy ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.26542 -0.82211 1.42393 C -0.26542 -0.82211 -1.42393 C -0.26542 1.64421 0. H 0.08271 2.16976 0.8911 H 0.08271 2.16976 -0.8911 H -1.35267 1.54896 0. H 0.08271 -0.31317 -2.32461 H 0.08271 -1.85659 -1.43352 H -1.35267 -0.77448 -1.34144 H 0.08271 -0.31317 2.32461 H -1.35267 -0.77448 1.34144 H 0.08271 -1.85659 1.43352 S 0.52121 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265423 -0.822105 1.423928 2 6 0 -0.265423 -0.822105 -1.423928 3 6 0 -0.265423 1.644211 0.000000 4 1 0 0.082712 2.169758 0.891096 5 1 0 0.082712 2.169758 -0.891096 6 1 0 -1.352673 1.548964 0.000000 7 1 0 0.082712 -0.313168 -2.324613 8 1 0 0.082712 -1.856591 -1.433518 9 1 0 -1.352673 -0.774482 -1.341442 10 1 0 0.082712 -0.313168 2.324613 11 1 0 -1.352673 -0.774482 1.341442 12 1 0 0.082712 -1.856591 1.433518 13 16 0 0.521210 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.847856 0.000000 3 C 2.847857 2.847857 0.000000 4 H 3.058816 3.798918 1.091536 0.000000 5 H 3.798918 3.058816 1.091536 1.782192 0.000000 6 H 2.971810 2.971810 1.091414 1.799936 1.799936 7 H 3.798918 1.091535 3.058816 4.062722 2.867036 8 H 3.058816 1.091536 3.798919 4.649228 4.062722 9 H 2.971810 1.091414 2.971810 3.963976 3.306311 10 H 1.091535 3.798918 3.058816 2.867036 4.062722 11 H 1.091414 2.971810 2.971810 3.306311 3.963976 12 H 1.091536 3.058816 3.798919 4.062722 4.649228 13 S 1.822696 1.822696 1.822696 2.386249 2.386249 6 7 8 9 10 6 H 0.000000 7 H 3.306311 0.000000 8 H 3.963977 1.782191 0.000000 9 H 2.682884 1.799935 1.799936 0.000000 10 H 3.306311 4.649226 4.062721 3.963976 0.000000 11 H 2.682884 3.963976 3.306311 2.682884 1.799935 12 H 3.963977 4.062721 2.867036 3.306311 1.782191 13 S 2.431199 2.386248 2.386249 2.431199 2.386248 11 12 13 11 H 0.000000 12 H 1.799936 0.000000 13 S 2.431199 2.386249 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group CS[SG(CHS),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265423 -0.822105 1.423928 2 6 0 -0.265423 -0.822105 -1.423928 3 6 0 -0.265423 1.644211 0.000000 4 1 0 0.082712 2.169758 0.891096 5 1 0 0.082712 2.169758 -0.891096 6 1 0 -1.352673 1.548964 0.000000 7 1 0 0.082712 -0.313168 -2.324613 8 1 0 0.082712 -1.856591 -1.433518 9 1 0 -1.352673 -0.774482 -1.341442 10 1 0 0.082712 -0.313168 2.324613 11 1 0 -1.352673 -0.774482 1.341442 12 1 0 0.082712 -1.856591 1.433518 13 16 0 0.521210 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9068510 5.9068496 3.6662219 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 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 185.9367426141 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27043753. 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) = -517.683278632 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -- -89.16709 -10.41826 -10.41826 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18210 -1.06905 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81209 -0.66850 -0.66216 -0.66216 Alpha occ. eigenvalues -- -0.62219 -0.62219 -0.60272 -0.58062 -0.58062 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17627 -0.17627 -0.13430 -0.09932 -0.05806 Alpha virt. eigenvalues -- -0.05806 -0.05752 -0.02775 -0.02775 -0.00494 Alpha virt. eigenvalues -- -0.00494 0.01361 0.16087 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25271 0.37268 0.39647 Alpha virt. eigenvalues -- 0.39648 0.45540 0.48794 0.48794 0.56399 Alpha virt. eigenvalues -- 0.58603 0.59307 0.59307 0.65041 0.65041 Alpha virt. eigenvalues -- 0.65518 0.66939 0.71069 0.71069 0.71734 Alpha virt. eigenvalues -- 0.71735 0.71841 0.80388 0.80388 1.09276 Alpha virt. eigenvalues -- 1.10798 1.10799 1.21614 1.24094 1.24094 Alpha virt. eigenvalues -- 1.31724 1.31724 1.39904 1.74934 1.81900 Alpha virt. eigenvalues -- 1.81900 1.82568 1.82579 1.84394 1.84395 Alpha virt. eigenvalues -- 1.87313 1.87313 1.89738 1.91311 1.91311 Alpha virt. eigenvalues -- 2.14995 2.14995 2.15228 2.15323 2.16384 Alpha virt. eigenvalues -- 2.16384 2.38473 2.42236 2.42236 2.59532 Alpha virt. eigenvalues -- 2.59532 2.62133 2.63313 2.63891 2.63891 Alpha virt. eigenvalues -- 2.93734 2.99015 2.99015 3.18700 3.20251 Alpha virt. eigenvalues -- 3.20251 3.21849 3.22619 3.22619 3.70236 Alpha virt. eigenvalues -- 4.20637 4.23991 4.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16709 -10.41826 -10.41826 -10.41826 -8.22561 1 1 C 1S 0.00001 -0.38950 0.70212 0.58418 -0.00020 2 2S 0.00009 -0.01958 0.03530 0.02950 -0.00035 3 2PX 0.00004 -0.00011 0.00019 0.00015 -0.00021 4 2PY 0.00005 -0.00023 0.00020 0.00013 -0.00033 5 2PZ -0.00009 0.00019 -0.00047 -0.00022 0.00057 6 3S -0.00004 0.00601 -0.01091 -0.01067 0.00524 7 3PX 0.00000 0.00004 -0.00010 -0.00060 0.00013 8 3PY -0.00015 0.00087 -0.00009 -0.00087 0.00222 9 3PZ 0.00026 -0.00005 0.00100 0.00146 -0.00384 10 4XX 0.00003 0.00351 -0.00632 -0.00529 -0.00049 11 4YY 0.00002 0.00349 -0.00632 -0.00534 -0.00046 12 4ZZ -0.00002 0.00356 -0.00641 -0.00550 -0.00053 13 4XY -0.00002 0.00003 -0.00005 -0.00005 -0.00015 14 4XZ 0.00003 -0.00004 0.00009 0.00009 0.00026 15 4YZ 0.00005 -0.00005 0.00010 0.00016 0.00007 16 2 C 1S 0.00001 -0.38950 -0.70212 0.58418 -0.00020 17 2S 0.00009 -0.01958 -0.03530 0.02950 -0.00035 18 2PX 0.00004 -0.00011 -0.00019 0.00015 -0.00021 19 2PY 0.00005 -0.00023 -0.00020 0.00013 -0.00033 20 2PZ 0.00009 -0.00019 -0.00047 0.00022 -0.00057 21 3S -0.00004 0.00601 0.01091 -0.01067 0.00524 22 3PX 0.00000 0.00004 0.00010 -0.00060 0.00013 23 3PY -0.00015 0.00087 0.00009 -0.00087 0.00222 24 3PZ -0.00026 0.00005 0.00100 -0.00146 0.00384 25 4XX 0.00003 0.00351 0.00632 -0.00529 -0.00049 26 4YY 0.00002 0.00349 0.00632 -0.00534 -0.00046 27 4ZZ -0.00002 0.00356 0.00641 -0.00550 -0.00053 28 4XY -0.00002 0.00003 0.00005 -0.00005 -0.00015 29 4XZ -0.00003 0.00004 0.00009 -0.00009 -0.00026 30 4YZ -0.00005 0.00005 0.00010 -0.00016 -0.00007 31 3 C 1S 0.00001 0.82616 0.00000 0.55083 -0.00020 32 2S 0.00009 0.04154 0.00000 0.02782 -0.00035 33 2PX 0.00004 0.00022 0.00000 0.00014 -0.00021 34 2PY -0.00010 -0.00059 0.00000 -0.00023 0.00066 35 2PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 36 3S -0.00004 -0.01288 0.00000 -0.01015 0.00524 37 3PX 0.00000 -0.00014 0.00000 -0.00060 0.00013 38 3PY 0.00030 0.00110 0.00000 0.00166 -0.00443 39 3PZ 0.00000 0.00000 0.00084 0.00000 0.00000 40 4XX 0.00003 -0.00744 0.00000 -0.00499 -0.00049 41 4YY -0.00005 -0.00761 0.00000 -0.00527 -0.00057 42 4ZZ 0.00005 -0.00737 0.00000 -0.00496 -0.00042 43 4XY 0.00004 0.00012 0.00000 0.00010 0.00030 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 H 1S -0.00005 -0.00011 -0.00005 -0.00005 0.00000 47 2S -0.00023 0.00182 -0.00067 0.00118 0.00174 48 3PX 0.00000 0.00005 0.00002 0.00005 0.00005 49 3PY 0.00003 0.00003 0.00008 0.00002 -0.00015 50 3PZ 0.00003 0.00016 0.00001 0.00008 -0.00016 51 5 H 1S -0.00005 -0.00011 0.00005 -0.00005 0.00000 52 2S -0.00023 0.00182 0.00067 0.00118 0.00174 53 3PX 0.00000 0.00005 -0.00002 0.00005 0.00005 54 3PY 0.00003 0.00003 -0.00008 0.00002 -0.00015 55 3PZ -0.00003 -0.00016 0.00001 -0.00008 0.00016 56 6 H 1S -0.00003 -0.00005 0.00000 -0.00002 -0.00028 57 2S -0.00017 0.00223 0.00000 0.00084 0.00123 58 3PX -0.00004 -0.00012 0.00000 -0.00012 0.00021 59 3PY 0.00003 -0.00008 0.00000 0.00003 -0.00020 60 3PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 61 7 H 1S -0.00005 0.00001 0.00012 -0.00005 0.00000 62 2S -0.00023 -0.00144 -0.00121 0.00127 0.00174 63 3PX 0.00000 -0.00001 -0.00005 0.00005 0.00005 64 3PY 0.00001 -0.00009 -0.00008 0.00006 -0.00007 65 3PZ -0.00004 -0.00001 0.00013 -0.00006 0.00021 66 8 H 1S -0.00005 0.00010 0.00007 -0.00006 0.00000 67 2S -0.00023 -0.00028 -0.00188 0.00124 0.00174 68 3PX 0.00000 -0.00004 -0.00003 0.00005 0.00005 69 3PY -0.00004 0.00011 0.00011 -0.00008 0.00022 70 3PZ -0.00001 0.00003 -0.00007 0.00002 0.00005 71 9 H 1S -0.00003 0.00003 0.00005 -0.00002 -0.00028 72 2S -0.00017 -0.00108 -0.00191 0.00093 0.00123 73 3PX -0.00004 0.00005 0.00010 -0.00012 0.00021 74 3PY -0.00001 -0.00007 0.00000 -0.00001 0.00010 75 3PZ -0.00003 0.00000 -0.00008 -0.00003 0.00017 76 10 H 1S -0.00005 0.00001 -0.00012 -0.00005 0.00000 77 2S -0.00023 -0.00144 0.00121 0.00127 0.00174 78 3PX 0.00000 -0.00001 0.00005 0.00005 0.00005 79 3PY 0.00001 -0.00009 0.00008 0.00006 -0.00007 80 3PZ 0.00004 0.00001 0.00013 0.00006 -0.00021 81 11 H 1S -0.00003 0.00003 -0.00005 -0.00002 -0.00028 82 2S -0.00017 -0.00108 0.00191 0.00093 0.00123 83 3PX -0.00004 0.00005 -0.00010 -0.00012 0.00021 84 3PY -0.00001 -0.00007 0.00000 -0.00001 0.00010 85 3PZ 0.00003 0.00000 -0.00008 0.00003 -0.00017 86 12 H 1S -0.00005 0.00010 -0.00007 -0.00006 0.00000 87 2S -0.00023 -0.00028 0.00188 0.00124 0.00174 88 3PX 0.00000 -0.00004 0.00003 0.00005 0.00005 89 3PY -0.00004 0.00011 -0.00011 -0.00008 0.00022 90 3PZ 0.00001 -0.00003 -0.00007 -0.00002 -0.00005 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00001 0.00000 -0.00026 1.02268 93 2PX -0.00010 0.00000 0.00000 -0.00001 -0.00934 94 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 96 3S -0.02439 -0.00002 0.00000 -0.00073 0.08141 97 3PX 0.00015 0.00000 0.00000 -0.00007 -0.00207 98 3PY 0.00000 0.00045 0.00000 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00045 0.00000 0.00000 100 4S 0.00401 0.00029 0.00000 0.01045 -0.03451 101 4PX -0.00060 -0.00011 0.00000 -0.00395 0.00957 102 4PY 0.00000 0.00169 0.00000 -0.00005 0.00000 103 4PZ 0.00000 0.00000 0.00169 0.00000 0.00000 104 5XX 0.00845 -0.00001 0.00000 -0.00051 -0.01692 105 5YY 0.00845 0.00002 0.00000 -0.00033 -0.01662 106 5ZZ 0.00845 -0.00004 0.00000 -0.00033 -0.01662 107 5XY 0.00000 0.00002 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 109 5YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18822 -6.18822 -6.18210 -1.06905 -0.92092 1 1 C 1S 0.00008 -0.00005 0.00000 -0.07439 -0.14178 2 2S 0.00157 -0.00091 -0.00056 0.14045 0.27489 3 2PX -0.00051 0.00029 0.00006 0.02361 0.01265 4 2PY -0.00049 0.00005 0.00022 0.02958 0.01112 5 2PZ 0.00062 -0.00049 -0.00039 -0.05123 0.00126 6 3S -0.00383 0.00221 0.00101 0.11998 0.28019 7 3PX -0.00027 0.00016 -0.00010 0.00770 0.00814 8 3PY -0.00050 0.00015 0.00036 0.00765 0.01318 9 3PZ 0.00074 -0.00050 -0.00062 -0.01324 -0.01391 10 4XX -0.00024 0.00014 -0.00007 -0.00358 -0.00535 11 4YY -0.00029 -0.00011 0.00010 -0.00271 -0.00508 12 4ZZ -0.00063 0.00064 0.00059 0.00245 -0.00552 13 4XY -0.00055 -0.00001 0.00001 0.00275 0.00135 14 4XZ 0.00062 -0.00055 -0.00002 -0.00476 -0.00165 15 4YZ 0.00066 -0.00020 -0.00049 -0.00516 -0.00155 16 2 C 1S -0.00008 -0.00005 0.00000 -0.07439 0.14178 17 2S -0.00157 -0.00091 -0.00056 0.14045 -0.27489 18 2PX 0.00051 0.00029 0.00006 0.02361 -0.01265 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0.00000 0.00000 0.00013 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00000 -0.00001 0.00001 97 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 98 3PY -0.00056 -0.00605 0.00001 0.00002 0.00005 99 3PZ -0.00049 -0.00329 0.00001 0.00002 0.00003 100 4S -0.00361 -0.00802 0.00000 -0.00010 0.00002 101 4PX -0.00033 -0.00028 -0.00002 0.00000 0.00001 102 4PY 0.00051 -0.00069 0.00001 0.00001 0.00006 103 4PZ -0.00209 -0.00288 0.00002 -0.00003 0.00001 104 5XX -0.00001 -0.00018 0.00000 0.00000 0.00000 105 5YY 0.00010 0.00121 0.00000 0.00000 0.00000 106 5ZZ -0.00003 -0.00063 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00010 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 109 5YZ 0.00008 0.00016 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.15759 2.35105 93 2PX 0.00000 0.00000 2.09494 94 2PY 0.00000 0.00000 0.00000 2.05839 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.05839 96 3S 0.00030 -0.12575 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.08920 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.05778 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05778 100 4S 0.00237 -0.06948 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01114 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00460 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00460 104 5XX 0.00006 -0.00382 0.00000 0.00000 0.00000 105 5YY 0.00007 -0.00540 0.00000 0.00000 0.00000 106 5ZZ 0.00007 -0.00540 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.21261 97 3PX 0.00000 0.92393 98 3PY 0.00000 0.00000 0.65307 99 3PZ 0.00000 0.00000 0.00000 0.65306 100 4S 0.37353 0.00000 0.00000 0.00000 0.24132 101 4PX 0.00000 0.24135 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.07786 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.07786 0.00000 104 5XX -0.01923 0.00000 0.00000 0.00000 0.00089 105 5YY -0.00099 0.00000 0.00000 0.00000 -0.00371 106 5ZZ -0.00099 0.00000 0.00000 0.00000 -0.00371 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.16194 102 4PY 0.00000 0.03091 103 4PZ 0.00000 0.00000 0.03091 104 5XX 0.00000 0.00000 0.00000 0.00397 105 5YY 0.00000 0.00000 0.00000 -0.00031 0.00831 106 5ZZ 0.00000 0.00000 0.00000 -0.00031 -0.00153 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 5ZZ 0.00831 107 5XY 0.00000 0.00792 108 5XZ 0.00000 0.00000 0.00792 109 5YZ 0.00000 0.00000 0.00000 0.00861 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69063 3 2PX 0.72604 4 2PY 0.72183 5 2PZ 0.64420 6 3S 0.71236 7 3PX 0.35860 8 3PY 0.36142 9 3PZ 0.28790 10 4XX -0.00668 11 4YY -0.00796 12 4ZZ -0.00673 13 4XY 0.00400 14 4XZ 0.00475 15 4YZ 0.00574 16 2 C 1S 1.99203 17 2S 0.69063 18 2PX 0.72604 19 2PY 0.72183 20 2PZ 0.64420 21 3S 0.71236 22 3PX 0.35860 23 3PY 0.36142 24 3PZ 0.28790 25 4XX -0.00668 26 4YY -0.00796 27 4ZZ -0.00673 28 4XY 0.00400 29 4XZ 0.00475 30 4YZ 0.00574 31 3 C 1S 1.99203 32 2S 0.69063 33 2PX 0.72604 34 2PY 0.60539 35 2PZ 0.76064 36 3S 0.71236 37 3PX 0.35860 38 3PY 0.25114 39 3PZ 0.39818 40 4XX -0.00668 41 4YY -0.00574 42 4ZZ -0.00820 43 4XY 0.00513 44 4XZ 0.00362 45 4YZ 0.00500 46 4 H 1S 0.51497 47 2S 0.25539 48 3PX 0.00261 49 3PY 0.00381 50 3PZ 0.00604 51 5 H 1S 0.51497 52 2S 0.25539 53 3PX 0.00261 54 3PY 0.00381 55 3PZ 0.00604 56 6 H 1S 0.51817 57 2S 0.26811 58 3PX 0.00821 59 3PY 0.00198 60 3PZ 0.00211 61 7 H 1S 0.51497 62 2S 0.25540 63 3PX 0.00261 64 3PY 0.00325 65 3PZ 0.00661 66 8 H 1S 0.51497 67 2S 0.25540 68 3PX 0.00261 69 3PY 0.00772 70 3PZ 0.00213 71 9 H 1S 0.51817 72 2S 0.26811 73 3PX 0.00821 74 3PY 0.00208 75 3PZ 0.00201 76 10 H 1S 0.51497 77 2S 0.25540 78 3PX 0.00261 79 3PY 0.00325 80 3PZ 0.00661 81 11 H 1S 0.51817 82 2S 0.26811 83 3PX 0.00821 84 3PY 0.00208 85 3PZ 0.00201 86 12 H 1S 0.51497 87 2S 0.25540 88 3PX 0.00261 89 3PY 0.00772 90 3PZ 0.00213 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.99106 94 2PY 1.98803 95 2PZ 1.98803 96 3S 1.43320 97 3PX 1.18083 98 3PY 0.90910 99 3PZ 0.90909 100 4S 0.35911 101 4PX 0.38372 102 4PY 0.11341 103 4PZ 0.11340 104 5XX -0.01922 105 5YY 0.01476 106 5ZZ 0.01476 107 5XY 0.02341 108 5XZ 0.02341 109 5YZ 0.02887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162902 -0.030102 -0.030094 -0.000573 0.002098 -0.004101 2 C -0.030102 5.162902 -0.030094 0.002098 -0.000573 -0.004101 3 C -0.030094 -0.030094 5.162897 0.381895 0.381895 0.376162 4 H -0.000573 0.002098 0.381895 0.462061 -0.014782 -0.018460 5 H 0.002098 -0.000573 0.381895 -0.014782 0.462061 -0.018460 6 H -0.004101 -0.004101 0.376162 -0.018460 -0.018460 0.492270 7 H 0.002098 0.381894 -0.000573 0.000001 0.001494 -0.000283 8 H -0.000572 0.381899 0.002098 -0.000052 0.000001 0.000005 9 H -0.004100 0.376158 -0.004100 0.000005 -0.000283 0.004023 10 H 0.381894 0.002098 -0.000573 0.001494 0.000001 -0.000283 11 H 0.376158 -0.004100 -0.004100 -0.000283 0.000005 0.004023 12 H 0.381899 -0.000572 0.002098 0.000001 -0.000052 0.000005 13 S 0.250617 0.250617 0.250618 -0.030582 -0.030582 -0.032212 7 8 9 10 11 12 1 C 0.002098 -0.000572 -0.004100 0.381894 0.376158 0.381899 2 C 0.381894 0.381899 0.376158 0.002098 -0.004100 -0.000572 3 C -0.000573 0.002098 -0.004100 -0.000573 -0.004100 0.002098 4 H 0.000001 -0.000052 0.000005 0.001494 -0.000283 0.000001 5 H 0.001494 0.000001 -0.000283 0.000001 0.000005 -0.000052 6 H -0.000283 0.000005 0.004023 -0.000283 0.004023 0.000005 7 H 0.462066 -0.014784 -0.018459 -0.000052 0.000005 0.000001 8 H -0.014784 0.462061 -0.018459 0.000001 -0.000283 0.001494 9 H -0.018459 -0.018459 0.492266 0.000005 0.004023 -0.000283 10 H -0.000052 0.000001 0.000005 0.462066 -0.018459 -0.014784 11 H 0.000005 -0.000283 0.004023 -0.018459 0.492266 -0.018459 12 H 0.000001 0.001494 -0.000283 -0.014784 -0.018459 0.462061 13 S -0.030581 -0.030583 -0.032210 -0.030581 -0.032210 -0.030583 13 1 C 0.250617 2 C 0.250617 3 C 0.250618 4 H -0.030582 5 H -0.030582 6 H -0.032212 7 H -0.030581 8 H -0.030583 9 H -0.032210 10 H -0.030581 11 H -0.032210 12 H -0.030583 13 S 14.971189 Mulliken charges: 1 1 C -0.488124 2 C -0.488124 3 C -0.488130 4 H 0.217179 5 H 0.217179 6 H 0.201411 7 H 0.217174 8 H 0.217175 9 H 0.201414 10 H 0.217174 11 H 0.201414 12 H 0.217175 13 S 0.557085 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147638 2 C 0.147638 3 C 0.147640 13 S 0.557085 Electronic spatial extent (au): = 413.9760 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9656 Y= 0.0000 Z= 0.0000 Tot= 0.9656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6377 YY= -22.8887 ZZ= -22.8888 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1660 YY= 2.5831 ZZ= 2.5829 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4621 YYY= 3.0070 ZZZ= 0.0000 XYY= 0.7807 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.7807 YZZ= -3.0071 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.3885 YYYY= -194.2074 ZZZZ= -194.2084 XXXY= 0.0002 XXXZ= 0.0000 YYYX= -2.5839 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5202 XXZZ= -50.5202 YYZZ= -64.7358 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5841 N-N= 1.859367426141D+02 E-N=-1.583497658378D+03 KE= 5.151295201803D+02 Symmetry A' KE= 4.360001081000D+02 Symmetry A" KE= 7.912941208028D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167086 120.978256 2 O -10.418264 15.883047 3 O -10.418263 15.883048 4 O -10.418256 15.882756 5 O -8.225612 18.498360 6 O -6.188217 17.505061 7 O -6.188215 17.505057 8 O -6.182103 17.520707 9 O -1.069053 1.909480 10 O -0.920921 1.421172 11 O -0.920920 1.421171 12 O -0.812091 1.816935 13 O -0.668496 1.045208 14 O -0.662164 1.229598 15 O -0.662162 1.229602 16 O -0.622188 1.050992 17 O -0.622187 1.050991 18 O -0.602715 1.076964 19 O -0.580622 1.397871 20 O -0.580620 1.397887 21 O -0.515120 1.860596 22 V -0.176268 1.786201 23 V -0.176267 1.786189 24 V -0.134301 2.059203 25 V -0.099316 1.258397 26 V -0.058062 0.834131 27 V -0.058059 0.834149 28 V -0.057524 0.916055 29 V -0.027747 1.093799 30 V -0.027746 1.093818 31 V -0.004936 1.016731 32 V -0.004936 1.016737 33 V 0.013605 1.038206 34 V 0.160865 2.140425 35 V 0.176150 2.096461 36 V 0.176156 2.096438 37 V 0.233668 1.721800 38 V 0.233675 1.721783 39 V 0.252712 1.741818 40 V 0.372680 2.079736 41 V 0.396472 1.912877 42 V 0.396478 1.912890 43 V 0.455395 1.831512 44 V 0.487943 1.886873 45 V 0.487944 1.886869 46 V 0.563987 2.278667 47 V 0.586028 1.814180 48 V 0.593066 2.123207 49 V 0.593066 2.123203 50 V 0.650406 2.429952 51 V 0.650407 2.429945 52 V 0.655180 2.418104 53 V 0.669395 2.430774 54 V 0.710687 2.498822 55 V 0.710687 2.498814 56 V 0.717343 2.479938 57 V 0.717346 2.479934 58 V 0.718414 2.508390 59 V 0.803878 2.776104 60 V 0.803878 2.776115 61 V 1.092765 2.266886 62 V 1.107984 2.319136 63 V 1.107994 2.319133 64 V 1.216136 2.475628 65 V 1.240938 2.512713 66 V 1.240938 2.512713 67 V 1.317236 2.585645 68 V 1.317237 2.585644 69 V 1.399044 2.682279 70 V 1.749335 3.570956 71 V 1.819003 2.881287 72 V 1.819003 2.881285 73 V 1.825678 3.154490 74 V 1.825790 2.832207 75 V 1.843943 3.127685 76 V 1.843946 3.127683 77 V 1.873133 3.217015 78 V 1.873133 3.217017 79 V 1.897378 3.267910 80 V 1.913106 3.547895 81 V 1.913107 3.547897 82 V 2.149946 3.284709 83 V 2.149947 3.284709 84 V 2.152279 3.250660 85 V 2.153228 3.310062 86 V 2.163844 3.353566 87 V 2.163844 3.353566 88 V 2.384734 3.474286 89 V 2.422357 3.506916 90 V 2.422358 3.506915 91 V 2.595321 3.785871 92 V 2.595321 3.785871 93 V 2.621326 3.804460 94 V 2.633129 3.774283 95 V 2.638912 3.793592 96 V 2.638913 3.793592 97 V 2.937342 5.040835 98 V 2.990151 4.939160 99 V 2.990151 4.939159 100 V 3.187000 5.071912 101 V 3.202508 5.067628 102 V 3.202510 5.067630 103 V 3.218493 5.054337 104 V 3.226189 5.083429 105 V 3.226193 5.083430 106 V 3.702356 12.397196 107 V 4.206372 10.207297 108 V 4.239911 9.992082 109 V 4.239915 9.992079 Total kinetic energy from orbitals= 5.151295201803D+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: SMe3 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 C 1 S Cor( 1S) 1.99943 -10.30668 2 C 1 S Val( 2S) 1.21217 -0.55112 3 C 1 S Ryd( 3S) 0.00152 0.95244 4 C 1 S Ryd( 4S) 0.00002 4.06514 5 C 1 px Val( 2p) 1.25254 -0.32722 6 C 1 px Ryd( 3p) 0.00068 0.42902 7 C 1 py Val( 2p) 1.25266 -0.33247 8 C 1 py Ryd( 3p) 0.00110 0.46035 9 C 1 pz Val( 2p) 1.11987 -0.34593 10 C 1 pz Ryd( 3p) 0.00175 0.44446 11 C 1 dxy Ryd( 3d) 0.00067 1.90373 12 C 1 dxz Ryd( 3d) 0.00088 1.84893 13 C 1 dyz Ryd( 3d) 0.00090 1.95321 14 C 1 dx2y2 Ryd( 3d) 0.00072 2.25648 15 C 1 dz2 Ryd( 3d) 0.00063 2.03579 16 C 2 S Cor( 1S) 1.99943 -10.30668 17 C 2 S Val( 2S) 1.21217 -0.55112 18 C 2 S Ryd( 3S) 0.00152 0.95244 19 C 2 S Ryd( 4S) 0.00002 4.06514 20 C 2 px Val( 2p) 1.25254 -0.32722 21 C 2 px Ryd( 3p) 0.00068 0.42902 22 C 2 py Val( 2p) 1.25266 -0.33247 23 C 2 py Ryd( 3p) 0.00110 0.46035 24 C 2 pz Val( 2p) 1.11987 -0.34593 25 C 2 pz Ryd( 3p) 0.00175 0.44446 26 C 2 dxy Ryd( 3d) 0.00067 1.90373 27 C 2 dxz Ryd( 3d) 0.00088 1.84893 28 C 2 dyz Ryd( 3d) 0.00090 1.95321 29 C 2 dx2y2 Ryd( 3d) 0.00072 2.25648 30 C 2 dz2 Ryd( 3d) 0.00063 2.03579 31 C 3 S Cor( 1S) 1.99943 -10.30668 32 C 3 S Val( 2S) 1.21217 -0.55112 33 C 3 S Ryd( 3S) 0.00152 0.95244 34 C 3 S Ryd( 4S) 0.00002 4.06515 35 C 3 px Val( 2p) 1.25254 -0.32722 36 C 3 px Ryd( 3p) 0.00068 0.42903 37 C 3 py Val( 2p) 1.05347 -0.35265 38 C 3 py Ryd( 3p) 0.00208 0.43651 39 C 3 pz Val( 2p) 1.31905 -0.32575 40 C 3 pz Ryd( 3p) 0.00077 0.46830 41 C 3 dxy Ryd( 3d) 0.00099 1.82153 42 C 3 dxz Ryd( 3d) 0.00056 1.93114 43 C 3 dyz Ryd( 3d) 0.00042 2.07661 44 C 3 dx2y2 Ryd( 3d) 0.00084 2.06059 45 C 3 dz2 Ryd( 3d) 0.00098 2.10828 46 H 4 S Val( 1S) 0.70161 -0.09030 47 H 4 S Ryd( 2S) 0.00058 0.44961 48 H 4 px Ryd( 2p) 0.00008 2.16759 49 H 4 py Ryd( 2p) 0.00017 2.24818 50 H 4 pz Ryd( 2p) 0.00024 2.58310 51 H 5 S Val( 1S) 0.70161 -0.09030 52 H 5 S Ryd( 2S) 0.00058 0.44961 53 H 5 px Ryd( 2p) 0.00008 2.16759 54 H 5 py Ryd( 2p) 0.00017 2.24818 55 H 5 pz Ryd( 2p) 0.00024 2.58310 56 H 6 S Val( 1S) 0.71950 -0.10097 57 H 6 S Ryd( 2S) 0.00141 0.45781 58 H 6 px Ryd( 2p) 0.00038 2.80434 59 H 6 py Ryd( 2p) 0.00008 2.07220 60 H 6 pz Ryd( 2p) 0.00003 2.11427 61 H 7 S Val( 1S) 0.70161 -0.09030 62 H 7 S Ryd( 2S) 0.00058 0.44961 63 H 7 px Ryd( 2p) 0.00008 2.16759 64 H 7 py Ryd( 2p) 0.00010 2.25844 65 H 7 pz Ryd( 2p) 0.00032 2.57283 66 H 8 S Val( 1S) 0.70161 -0.09030 67 H 8 S Ryd( 2S) 0.00058 0.44961 68 H 8 px Ryd( 2p) 0.00008 2.16759 69 H 8 py Ryd( 2p) 0.00035 2.74029 70 H 8 pz Ryd( 2p) 0.00007 2.09098 71 H 9 S Val( 1S) 0.71950 -0.10097 72 H 9 S Ryd( 2S) 0.00141 0.45781 73 H 9 px Ryd( 2p) 0.00038 2.80434 74 H 9 py Ryd( 2p) 0.00004 2.10375 75 H 9 pz Ryd( 2p) 0.00006 2.08272 76 H 10 S Val( 1S) 0.70161 -0.09030 77 H 10 S Ryd( 2S) 0.00058 0.44961 78 H 10 px Ryd( 2p) 0.00008 2.16759 79 H 10 py Ryd( 2p) 0.00010 2.25844 80 H 10 pz Ryd( 2p) 0.00032 2.57283 81 H 11 S Val( 1S) 0.71950 -0.10097 82 H 11 S Ryd( 2S) 0.00141 0.45781 83 H 11 px Ryd( 2p) 0.00038 2.80434 84 H 11 py Ryd( 2p) 0.00004 2.10375 85 H 11 pz Ryd( 2p) 0.00006 2.08272 86 H 12 S Val( 1S) 0.70161 -0.09030 87 H 12 S Ryd( 2S) 0.00058 0.44961 88 H 12 px Ryd( 2p) 0.00008 2.16759 89 H 12 py Ryd( 2p) 0.00035 2.74029 90 H 12 pz Ryd( 2p) 0.00007 2.09098 91 S 13 S Cor( 1S) 2.00000 -88.28731 92 S 13 S Cor( 2S) 1.99923 -8.86850 93 S 13 S Val( 3S) 1.54960 -0.91683 94 S 13 S Ryd( 4S) 0.00229 0.67070 95 S 13 S Ryd( 5S) 0.00001 3.65483 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 0.19708 99 S 13 py Cor( 2p) 1.99989 -6.18072 100 S 13 py Val( 3p) 0.96895 -0.39979 101 S 13 py Ryd( 4p) 0.00201 0.19078 102 S 13 pz Cor( 2p) 1.99989 -6.18072 103 S 13 pz Val( 3p) 0.96894 -0.39979 104 S 13 pz Ryd( 4p) 0.00201 0.19079 105 S 13 dxy Ryd( 3d) 0.00688 0.74519 106 S 13 dxz Ryd( 3d) 0.00688 0.74520 107 S 13 dyz Ryd( 3d) 0.00721 0.76519 108 S 13 dx2y2 Ryd( 3d) 0.00412 0.71609 109 S 13 dz2 Ryd( 3d) 0.00618 0.74882 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84552 1.99943 4.83723 0.00886 6.84552 C 2 -0.84552 1.99943 4.83723 0.00886 6.84552 C 3 -0.84551 1.99943 4.83723 0.00886 6.84551 H 4 0.29732 0.00000 0.70161 0.00107 0.70268 H 5 0.29732 0.00000 0.70161 0.00107 0.70268 H 6 0.27861 0.00000 0.71950 0.00189 0.72139 H 7 0.29732 0.00000 0.70161 0.00107 0.70268 H 8 0.29732 0.00000 0.70161 0.00107 0.70268 H 9 0.27861 0.00000 0.71950 0.00189 0.72139 H 10 0.29732 0.00000 0.70161 0.00107 0.70268 H 11 0.27861 0.00000 0.71950 0.00189 0.72139 H 12 0.29732 0.00000 0.70161 0.00107 0.70268 S 13 0.91680 9.99896 5.03951 0.04474 15.08320 ======================================================================= * Total * 1.00000 15.99724 25.91931 0.08346 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91931 ( 99.6896% of 26) Natural Minimal Basis 41.91654 ( 99.8013% of 42) Natural Rydberg Basis 0.08346 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) C 2 [core]2S( 1.21)2p( 3.63) C 3 [core]2S( 1.21)2p( 3.63) H 4 1S( 0.70) H 5 1S( 0.70) H 6 1S( 0.72) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) H 10 1S( 0.70) H 11 1S( 0.72) H 12 1S( 0.70) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83524 0.16476 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83802 ( 99.377% of 26) ================== ============================ Total Lewis 41.83524 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12487 ( 0.297% of 42) Rydberg non-Lewis 0.03989 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16476 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98722) BD ( 1) C 1 - H 10 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.2731 -0.0079 0.4122 -0.0113 0.6998 0.0092 0.0103 0.0110 0.0148 -0.0037 0.0054 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0058 -0.0078 -0.0209 2. (1.99412) BD ( 1) C 1 - H 11 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.8473 0.0075 -0.0469 0.0101 0.0812 -0.0175 0.0044 -0.0077 0.0020 -0.0173 0.0086 ( 35.77%) 0.5981* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0226 -0.0009 0.0016 3. (1.98722) BD ( 1) C 1 - H 12 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.2731 0.0079 0.8122 0.0023 0.0070 -0.0144 0.0146 0.0034 -0.0050 0.0122 0.0094 ( 35.17%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0058 -0.0219 0.0037 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 -0.4091 0.0032 0.7085 -0.0055 -0.0120 0.0208 0.0230 0.0017 -0.0163 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.4039 0.0260 0.0000 0.4059 -0.0179 0.0000 -0.7031 0.0309 -0.0310 0.0537 0.0428 -0.0079 -0.0240 5. (1.98722) BD ( 1) C 2 - H 7 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.2731 -0.0079 0.4122 -0.0113 -0.6998 -0.0092 0.0103 -0.0110 -0.0148 -0.0037 0.0054 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0058 -0.0078 0.0209 6. (1.98722) BD ( 1) C 2 - H 8 ( 64.83%) 0.8051* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.2731 0.0079 0.8122 0.0023 -0.0070 0.0144 0.0146 -0.0034 0.0050 0.0122 0.0094 ( 35.17%) 0.5931* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0058 -0.0219 -0.0037 7. (1.99412) BD ( 1) C 2 - H 9 ( 64.23%) 0.8014* C 2 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.8473 0.0075 -0.0469 0.0101 -0.0812 0.0175 0.0044 0.0077 -0.0020 -0.0173 0.0086 ( 35.77%) 0.5981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0226 -0.0009 -0.0016 8. (1.98631) BD ( 1) C 2 - S 13 ( 48.67%) 0.6976* C 2 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 0.4091 -0.0032 0.7085 -0.0055 0.0120 0.0208 0.0230 -0.0017 0.0163 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.4039 -0.0260 0.0000 -0.4059 0.0179 0.0000 -0.7031 0.0309 0.0310 0.0537 0.0428 0.0079 0.0240 9. (1.98722) BD ( 1) C 3 - H 4 ( 64.83%) 0.8051* C 3 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.2731 -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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0058 -0.0142 -0.0171 10. (1.98722) BD ( 1) C 3 - H 5 ( 64.83%) 0.8051* C 3 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.2731 -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 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0058 -0.0142 0.0171 11. (1.99412) BD ( 1) C 3 - H 6 ( 64.23%) 0.8014* C 3 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.8473 0.0075 0.0938 -0.0202 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0155 0.0117 ( 35.77%) 0.5981* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0226 0.0019 0.0000 12. (1.98631) BD ( 1) C 3 - S 13 ( 48.67%) 0.6976* C 3 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 0.8181 -0.0064 0.0000 0.0000 0.0240 0.0000 0.0000 0.0216 0.0182 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0076 -0.0012 0.0000 0.4039 0.0260 0.0000 -0.8119 0.0357 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 0.0292 0.0403 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 2 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 15. (1.99942) CR ( 1) C 3 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0050 22. (0.00237) RY*( 1) C 1 s( 47.70%)p 0.90( 42.80%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0019 0.1354 -0.0085 -0.3197 0.0148 0.5542 0.1266 -0.2193 -0.0374 0.1584 -0.0666 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0096 -0.7780 -0.0055 -0.4490 -0.0670 -0.0388 0.2162 0.1873 0.3243 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.63%)d 2.47( 13.78%) 0.0000 0.0143 0.2068 0.1137 -0.0117 0.8557 -0.0083 0.1356 0.0144 -0.2350 -0.0912 0.1579 -0.1290 -0.2113 0.2080 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.11( 25.29%)d82.05( 73.81%) 0.0000 -0.0133 -0.0275 0.0898 0.0026 -0.1742 0.0098 -0.2357 -0.0169 0.4081 -0.3459 0.5991 -0.0033 -0.4403 0.2563 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.66%) 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( 24.54%)p 0.65( 15.98%)d 2.42( 59.47%) 30. (0.00001) RY*( 9) C 1 s( 5.31%)p 0.92( 4.87%)d16.93( 89.82%) 31. (0.00000) RY*(10) C 1 s( 1.49%)p 1.62( 2.41%)d64.48( 96.10%) 32. (0.00237) RY*( 1) C 2 s( 47.70%)p 0.90( 42.80%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0019 0.1354 -0.0085 -0.3197 -0.0148 -0.5542 0.1266 0.2193 0.0374 0.1584 -0.0666 33. (0.00088) RY*( 2) C 2 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0096 -0.7780 0.0055 0.4490 -0.0670 0.0388 -0.2162 0.1873 0.3243 34. (0.00042) RY*( 3) C 2 s( 5.59%)p14.42( 80.63%)d 2.47( 13.78%) 0.0000 0.0143 0.2068 0.1137 -0.0117 0.8557 -0.0083 0.1356 -0.0144 0.2350 -0.0912 -0.1579 0.1290 -0.2113 0.2080 35. (0.00013) RY*( 4) C 2 s( 0.90%)p28.11( 25.29%)d82.05( 73.81%) 0.0000 -0.0133 -0.0275 0.0898 0.0026 -0.1742 0.0098 -0.2357 0.0169 -0.4081 -0.3459 -0.5991 0.0033 -0.4403 0.2563 36. (0.00005) RY*( 5) C 2 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.66%) 37. (0.00002) RY*( 6) C 2 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 38. (0.00000) RY*( 7) C 2 s( 98.03%)p 0.01( 0.81%)d 0.01( 1.17%) 39. (0.00000) RY*( 8) C 2 s( 24.54%)p 0.65( 15.98%)d 2.42( 59.47%) 40. (0.00001) RY*( 9) C 2 s( 5.31%)p 0.92( 4.87%)d16.93( 89.82%) 41. (0.00000) RY*(10) C 2 s( 1.49%)p 1.62( 2.41%)d64.48( 96.10%) 42. (0.00237) RY*( 1) C 3 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0019 0.1353 0.0170 0.6398 0.0000 0.0000 -0.2532 0.0000 0.0000 0.1261 -0.1226 43. (0.00088) RY*( 2) C 3 s( 0.00%)p 1.00( 80.69%)d 0.24( 19.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.8982 0.0000 0.0775 -0.4325 0.0000 0.0000 44. (0.00042) RY*( 3) C 3 s( 5.59%)p14.42( 80.63%)d 2.46( 13.78%) 0.0000 0.0143 0.2069 0.1137 -0.0116 0.8557 0.0166 -0.2713 0.0000 0.0000 0.1823 0.0000 0.0000 -0.3230 0.0145 45. (0.00013) RY*( 4) C 3 s( 0.90%)p28.09( 25.29%)d81.98( 73.81%) 0.0000 -0.0133 -0.0276 0.0898 0.0026 -0.1740 -0.0195 0.4715 0.0000 0.0000 0.6918 0.0000 0.0000 -0.4430 0.2515 46. (0.00005) RY*( 5) C 3 s( 16.48%)p 1.75( 28.83%)d 3.32( 54.68%) 47. (0.00002) RY*( 6) C 3 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 48. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 1.47%)d67.24( 98.53%) 49. (0.00000) RY*( 8) C 3 s( 97.98%)p 0.01( 0.89%)d 0.01( 1.13%) 50. (0.00001) RY*( 9) C 3 s( 29.40%)p 0.71( 20.91%)d 1.69( 49.69%) 51. (0.00000) RY*(10) C 3 s( 2.00%)p 0.41( 0.82%)d48.67( 97.19%) 52. (0.00060) RY*( 1) H 4 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1416 -0.1385 0.0436 53. (0.00005) RY*( 2) H 4 s( 3.22%)p30.08( 96.78%) 54. (0.00004) RY*( 3) H 4 s( 0.82%)p99.99( 99.18%) 55. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 56. (0.00060) RY*( 1) H 5 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1416 -0.1385 -0.0436 57. (0.00005) RY*( 2) H 5 s( 3.22%)p30.08( 96.78%) 58. (0.00004) RY*( 3) H 5 s( 0.82%)p99.99( 99.18%) 59. (0.00001) RY*( 4) H 5 s( 0.13%)p99.99( 99.87%) 60. (0.00145) RY*( 1) H 6 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0014 -0.1413 0.0000 61. (0.00005) RY*( 2) H 6 s( 1.94%)p50.49( 98.06%) 62. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 64. (0.00060) RY*( 1) H 7 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1416 0.1070 0.0981 65. (0.00004) RY*( 2) H 7 s( 2.68%)p36.27( 97.32%) 66. (0.00005) RY*( 3) H 7 s( 1.35%)p73.00( 98.65%) 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 0.1416 0.0315 0.1418 69. (0.00005) RY*( 2) H 8 s( 3.22%)p30.08( 96.78%) 70. (0.00004) RY*( 3) H 8 s( 0.82%)p99.99( 99.18%) 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 -0.0014 0.0706 0.1223 73. (0.00004) RY*( 2) H 9 s( 0.48%)p99.99( 99.52%) 74. (0.00005) RY*( 3) H 9 s( 1.46%)p67.36( 98.54%) 75. (0.00000) RY*( 4) H 9 s( 0.10%)p99.99( 99.90%) 76. (0.00060) RY*( 1) H 10 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1416 0.1070 -0.0981 77. (0.00004) RY*( 2) H 10 s( 2.68%)p36.27( 97.32%) 78. (0.00005) RY*( 3) H 10 s( 1.35%)p73.00( 98.65%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00145) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.0014 0.0706 -0.1223 81. (0.00004) RY*( 2) H 11 s( 0.48%)p99.99( 99.52%) 82. (0.00005) RY*( 3) H 11 s( 1.46%)p67.36( 98.54%) 83. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 84. (0.00060) RY*( 1) H 12 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1416 0.0315 -0.1418 85. (0.00005) RY*( 2) H 12 s( 3.22%)p30.08( 96.78%) 86. (0.00004) RY*( 3) H 12 s( 0.82%)p99.99( 99.18%) 87. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 88. (0.00672) RY*( 1) S 13 s( 23.80%)p 1.43( 34.11%)d 1.77( 42.10%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 -0.0394 0.5827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5619 -0.3244 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0731 0.0000 -0.2066 0.9746 0.0000 0.0000 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0731 0.0000 0.0000 0.0000 -0.2066 0.0000 0.0000 0.4873 0.8440 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 0.0000 -0.0001 0.0000 0.0847 -0.0494 0.0000 0.0000 0.0000 0.9736 0.0000 0.0000 0.1030 0.1784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0847 -0.0494 0.0000 0.9736 0.2061 0.0000 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.44%)p 0.38( 26.89%)d 0.04( 2.67%) 0.0000 0.0000 -0.0012 0.8381 0.0452 0.0000 0.0186 -0.5182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.1416 0.0817 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 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0602 0.0000 0.0000 -0.0320 -0.0555 95. (0.00012) RY*( 8) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0602 -0.0641 0.0000 0.0000 96. (0.00000) RY*( 9) S 13 s( 5.82%)p 6.70( 38.97%)d 9.49( 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 10 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.2731 0.0079 -0.4122 0.0113 -0.6998 -0.0092 -0.0103 -0.0110 -0.0148 0.0037 -0.0054 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0058 0.0078 0.0209 99. (0.01011) BD*( 1) C 1 - H 11 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.8473 -0.0075 0.0469 -0.0101 -0.0812 0.0175 -0.0044 0.0077 -0.0020 0.0173 -0.0086 ( 64.23%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0226 0.0009 -0.0016 100. (0.00461) BD*( 1) C 1 - H 12 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.2731 -0.0079 -0.8122 -0.0023 -0.0070 0.0144 -0.0146 -0.0034 0.0050 -0.0122 -0.0094 ( 64.83%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0058 0.0219 -0.0037 101. (0.02230) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.3635 -0.0098 -0.4091 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 0.0260 0.0000 0.4059 -0.0179 0.0000 -0.7031 0.0309 -0.0310 0.0537 0.0428 -0.0079 -0.0240 102. (0.00461) BD*( 1) C 2 - H 7 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.2731 0.0079 -0.4122 0.0113 0.6998 0.0092 -0.0103 0.0110 0.0148 0.0037 -0.0054 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0058 0.0078 -0.0209 103. (0.00461) BD*( 1) C 2 - H 8 ( 35.17%) 0.5931* C 2 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.2731 -0.0079 -0.8122 -0.0023 0.0070 -0.0144 -0.0146 0.0034 -0.0050 -0.0122 -0.0094 ( 64.83%) -0.8051* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0058 0.0219 0.0037 104. (0.01011) BD*( 1) C 2 - H 9 ( 35.77%) 0.5981* C 2 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.8473 -0.0075 0.0469 -0.0101 0.0812 -0.0175 -0.0044 -0.0077 0.0020 0.0173 -0.0086 ( 64.23%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0226 0.0009 0.0016 105. (0.02230) BD*( 1) C 2 - S 13 ( 51.33%) 0.7165* C 2 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 0.4091 -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 -0.0260 0.0000 -0.4059 0.0179 0.0000 -0.7031 0.0309 0.0310 0.0537 0.0428 0.0079 0.0240 106. (0.00461) BD*( 1) C 3 - H 4 ( 35.17%) 0.5931* C 3 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.2731 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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0058 0.0142 0.0171 107. (0.00461) BD*( 1) C 3 - H 5 ( 35.17%) 0.5931* C 3 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.2731 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 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0058 0.0142 -0.0171 108. (0.01011) BD*( 1) C 3 - H 6 ( 35.77%) 0.5981* C 3 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.8473 -0.0075 -0.0938 0.0202 0.0000 0.0000 0.0089 0.0000 0.0000 0.0155 -0.0117 ( 64.23%) -0.8014* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0226 -0.0019 0.0000 109. (0.02230) BD*( 1) C 3 - S 13 ( 51.33%) 0.7165* C 3 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 0.8181 -0.0064 0.0000 0.0000 0.0240 0.0000 0.0000 0.0216 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 -0.4116 0.0076 -0.0012 0.0000 0.4039 0.0260 0.0000 -0.8119 0.0357 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 0.0292 0.0403 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 13 141.4 46.3 -- -- -- 40.7 222.1 3.4 8. BD ( 1) C 2 - S 13 38.6 46.3 -- -- -- 139.3 222.1 3.4 12. BD ( 1) C 3 - S 13 90.0 295.6 -- -- -- 90.0 119.0 3.4 21. LP ( 1) S 13 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 10 / 90. RY*( 3) S 13 0.64 1.43 0.027 1. BD ( 1) C 1 - H 10 /105. BD*( 1) C 2 - S 13 1.86 0.66 0.031 3. BD ( 1) C 1 - H 12 /109. BD*( 1) C 3 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 2 - H 7 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 2 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 3 - H 5 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 3 - S 13 0.54 0.76 0.018 5. BD ( 1) C 2 - H 7 / 90. RY*( 3) S 13 0.64 1.43 0.027 5. BD ( 1) C 2 - H 7 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 2 - H 8 /109. BD*( 1) C 3 - S 13 1.86 0.66 0.031 8. BD ( 1) C 2 - S 13 / 98. BD*( 1) C 1 - H 10 1.21 1.10 0.033 8. BD ( 1) C 2 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 2 - S 13 /106. BD*( 1) C 3 - H 4 1.21 1.10 0.033 8. BD ( 1) C 2 - S 13 /109. BD*( 1) C 3 - S 13 0.54 0.76 0.018 9. BD ( 1) C 3 - H 4 / 89. RY*( 2) S 13 0.59 1.43 0.026 9. BD ( 1) C 3 - H 4 /105. BD*( 1) C 2 - S 13 1.86 0.66 0.031 10. BD ( 1) C 3 - H 5 / 89. RY*( 2) S 13 0.59 1.43 0.026 10. BD ( 1) C 3 - H 5 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 3 - S 13 /100. BD*( 1) C 1 - H 12 1.21 1.10 0.033 12. BD ( 1) C 3 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 3 - S 13 /103. BD*( 1) C 2 - H 8 1.21 1.10 0.033 12. BD ( 1) C 3 - S 13 /105. BD*( 1) C 2 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 76. RY*( 1) H 10 0.63 10.82 0.074 13. CR ( 1) C 1 / 80. RY*( 1) H 11 0.61 10.79 0.073 13. CR ( 1) C 1 / 84. RY*( 1) H 12 0.63 10.82 0.074 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 2 / 64. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 2 / 68. RY*( 1) H 8 0.63 10.82 0.074 14. CR ( 1) C 2 / 72. RY*( 1) H 9 0.61 10.79 0.073 14. CR ( 1) C 2 /105. BD*( 1) C 2 - S 13 0.93 10.24 0.087 15. CR ( 1) C 3 / 52. RY*( 1) H 4 0.63 10.82 0.074 15. CR ( 1) C 3 / 56. RY*( 1) H 5 0.63 10.82 0.074 15. CR ( 1) C 3 / 60. RY*( 1) H 6 0.61 10.79 0.073 15. CR ( 1) C 3 /109. BD*( 1) C 3 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 / 99. BD*( 1) C 1 - H 11 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 2 - H 9 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 3 - H 6 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 10 1.98722 -0.72257 105(v),90(v) 2. BD ( 1) C 1 - H 11 1.99412 -0.72705 3. BD ( 1) C 1 - H 12 1.98722 -0.72257 109(v) 4. BD ( 1) C 1 - S 13 1.98631 -0.83003 107(v),102(v),105(g),109(g) 5. BD ( 1) C 2 - H 7 1.98722 -0.72257 101(v),90(v) 6. BD ( 1) C 2 - H 8 1.98722 -0.72257 109(v) 7. BD ( 1) C 2 - H 9 1.99412 -0.72705 8. BD ( 1) C 2 - S 13 1.98631 -0.83003 106(v),98(v),101(g),109(g) 9. BD ( 1) C 3 - H 4 1.98722 -0.72257 105(v),89(v) 10. BD ( 1) C 3 - H 5 1.98722 -0.72257 101(v),89(v) 11. BD ( 1) C 3 - H 6 1.99412 -0.72705 12. BD ( 1) C 3 - S 13 1.98631 -0.83003 100(v),103(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),76(v),84(v),80(v) 14. CR ( 1) C 2 1.99942 -10.30644 105(g),64(v),68(v),72(v) 15. CR ( 1) C 3 1.99942 -10.30644 109(g),52(v),56(v),60(v) 16. CR ( 1) S 13 2.00000 -88.28730 17. CR ( 2) S 13 1.99923 -8.86851 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 -0.75309 99(v),104(v),108(v) 22. RY*( 1) C 1 0.00237 0.91160 23. RY*( 2) C 1 0.00088 0.76711 24. RY*( 3) C 1 0.00042 0.69103 25. RY*( 4) C 1 0.00013 1.53335 26. RY*( 5) C 1 0.00005 1.37108 27. RY*( 6) C 1 0.00002 1.56584 28. RY*( 7) C 1 0.00000 3.99311 29. RY*( 8) C 1 0.00000 1.49455 30. RY*( 9) C 1 0.00001 1.90692 31. RY*( 10) C 1 0.00000 2.09957 32. RY*( 1) C 2 0.00237 0.91160 33. RY*( 2) C 2 0.00088 0.76711 34. RY*( 3) C 2 0.00042 0.69103 35. RY*( 4) C 2 0.00013 1.53335 36. RY*( 5) C 2 0.00005 1.37108 37. RY*( 6) C 2 0.00002 1.56584 38. RY*( 7) C 2 0.00000 3.99311 39. RY*( 8) C 2 0.00000 1.49455 40. RY*( 9) C 2 0.00001 1.90692 41. RY*( 10) C 2 0.00000 2.09957 42. RY*( 1) C 3 0.00237 0.91165 43. RY*( 2) C 3 0.00088 0.76719 44. RY*( 3) C 3 0.00042 0.69100 45. RY*( 4) C 3 0.00013 1.53320 46. RY*( 5) C 3 0.00005 1.37143 47. RY*( 6) C 3 0.00002 1.56578 48. RY*( 7) C 3 0.00000 2.13815 49. RY*( 8) C 3 0.00000 3.99188 50. RY*( 9) C 3 0.00001 1.35473 51. RY*( 10) C 3 0.00000 2.00917 52. RY*( 1) H 4 0.00060 0.51076 53. RY*( 2) H 4 0.00005 2.07653 54. RY*( 3) H 4 0.00004 2.09453 55. RY*( 4) H 4 0.00001 2.76144 56. RY*( 1) H 5 0.00060 0.51076 57. RY*( 2) H 5 0.00005 2.07653 58. RY*( 3) H 5 0.00004 2.09453 59. RY*( 4) H 5 0.00001 2.76144 60. RY*( 1) H 6 0.00145 0.48434 61. RY*( 2) H 6 0.00005 2.09394 62. RY*( 3) H 6 0.00003 2.11427 63. RY*( 4) H 6 0.00000 2.74959 64. RY*( 1) H 7 0.00060 0.51077 65. RY*( 2) H 7 0.00004 2.05724 66. RY*( 3) H 7 0.00005 2.11383 67. RY*( 4) H 7 0.00001 2.76143 68. RY*( 1) H 8 0.00060 0.51077 69. RY*( 2) H 8 0.00005 2.07651 70. RY*( 3) H 8 0.00004 2.09453 71. RY*( 4) H 8 0.00001 2.76145 72. RY*( 1) H 9 0.00145 0.48434 73. RY*( 2) H 9 0.00004 2.10925 74. RY*( 3) H 9 0.00005 2.09897 75. RY*( 4) H 9 0.00000 2.74958 76. RY*( 1) H 10 0.00060 0.51077 77. RY*( 2) H 10 0.00004 2.05724 78. RY*( 3) H 10 0.00005 2.11383 79. RY*( 4) H 10 0.00001 2.76143 80. RY*( 1) H 11 0.00145 0.48434 81. RY*( 2) H 11 0.00004 2.10925 82. RY*( 3) H 11 0.00005 2.09897 83. RY*( 4) H 11 0.00000 2.74958 84. RY*( 1) H 12 0.00060 0.51077 85. RY*( 2) H 12 0.00005 2.07651 86. RY*( 3) H 12 0.00004 2.09453 87. RY*( 4) H 12 0.00001 2.76145 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 0.70722 91. RY*( 4) S 13 0.00137 0.78729 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 0.18379 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 3.66842 98. BD*( 1) C 1 - H 10 0.00461 0.26964 99. BD*( 1) C 1 - H 11 0.01011 0.26309 100. BD*( 1) C 1 - H 12 0.00461 0.26963 101. BD*( 1) C 1 - S 13 0.02230 -0.06539 102. BD*( 1) C 2 - H 7 0.00461 0.26964 103. BD*( 1) C 2 - H 8 0.00461 0.26963 104. BD*( 1) C 2 - H 9 0.01011 0.26309 105. BD*( 1) C 2 - S 13 0.02230 -0.06539 106. BD*( 1) C 3 - H 4 0.00461 0.26963 107. BD*( 1) C 3 - H 5 0.00461 0.26963 108. BD*( 1) C 3 - H 6 0.01011 0.26309 109. BD*( 1) C 3 - S 13 0.02230 -0.06539 ------------------------------- Total Lewis 41.83524 ( 99.6077%) Valence non-Lewis 0.12487 ( 0.2973%) Rydberg non-Lewis 0.03989 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-6-1-1\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\20-Oct- 2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\SMe3 Ene rgy\\1,1\C,0,-0.265423,-0.82210516,1.42392811\C,0,-0.265423,-0.8221051 6,-1.42392811\C,0,-0.265423,1.64421103,0.\H,0,0.08271203,2.16975807,0. 89109607\H,0,0.08271203,2.16975807,-0.89109607\H,0,-1.35267308,1.54896 402,0.\H,0,0.08271203,-0.31316812,-2.32461317\H,0,0.08271203,-1.856591 24,-1.43351811\H,0,-1.35267308,-0.77448215,-1.3414421\H,0,0.08271203,- 0.31316812,2.32461317\H,0,-1.35267308,-0.77448215,1.3414421\H,0,0.0827 1203,-1.85659124,1.43351811\S,0,0.52121006,-0.00000009,0.\\Version=ES6 4L-G09RevD.01\State=1-A'\HF=-517.6832786\RMSD=4.142e-09\Dipole=-0.3798 909,-0.0000104,0.\Quadrupole=-3.8407806,1.9204471,1.9203334,0.0000575, 0.,0.\PG=CS [SG(C1H1S1),X(C2H8)]\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 15.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 12:56:41 2014.