Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89418/Gau-1288.inp" -scrdir="/home/scan-user-1/run/89418/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1289. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6646383.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- [S(CH3)3]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 1.67213 0.47541 0. C 2.26547 1.3145 -1.45336 H 1.90721 0.81123 -2.32701 H 1.91042 2.32387 -1.45239 H 3.33547 1.3128 -1.45434 C 2.26279 -1.20373 -0.00163 H 1.90771 -1.70757 0.873 H 1.90292 -1.70756 -0.8743 H 3.33278 -1.20544 -0.00456 C 2.26813 1.31262 1.45336 H 1.9132 2.32204 1.45426 H 1.91133 0.80831 2.32701 H 3.33813 1.31078 1.45246 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.672131 0.475410 0.000000 2 6 0 2.265475 1.314502 -1.453364 3 1 0 1.907207 0.811233 -2.327014 4 1 0 1.910417 2.323875 -1.452388 5 1 0 3.335473 1.312797 -1.454342 6 6 0 2.262786 -1.203734 -0.001626 7 1 0 1.907713 -1.707570 0.873001 8 1 0 1.902920 -1.707564 -0.874296 9 1 0 3.332780 -1.205440 -0.004561 10 6 0 2.268130 1.312621 1.453362 11 1 0 1.913200 2.322039 1.454262 12 1 0 1.911331 0.808312 2.327014 13 1 0 3.338128 1.310780 1.452461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906728 3.097411 3.830522 3.097414 7 H 2.362844 3.830521 4.072403 4.654029 4.071565 8 H 2.362844 3.098330 2.907705 4.072683 3.392822 9 H 2.362844 3.096495 3.390135 4.071288 2.905752 10 C 1.780000 2.906728 3.830522 3.097414 3.097413 11 H 2.362844 3.097341 4.071931 2.906652 3.391373 12 H 2.362844 3.830522 4.654030 4.071953 4.072019 13 H 2.362844 3.097486 4.072041 3.391588 2.906805 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.096495 3.830521 3.098331 0.000000 11 H 3.830522 4.071320 4.654029 4.072651 1.070000 12 H 3.097485 2.905827 4.071619 3.392927 1.070000 13 H 3.097340 3.390030 4.072349 2.907630 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 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 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 0.397442 -0.000001 -0.000363 2 6 0 -0.197221 -0.840038 -1.452642 3 1 0 0.158645 -0.336198 -2.326945 4 1 0 0.159446 -1.848843 -1.452318 5 1 0 -1.267221 -0.840038 -1.451663 6 6 0 -0.195890 1.678200 -0.000904 7 1 0 0.159978 2.182601 0.873073 8 1 0 0.161575 2.182603 -0.874229 9 1 0 -1.265890 1.678201 -0.001882 10 6 0 -0.194563 -0.838161 1.454084 11 1 0 0.161976 -1.847012 1.454332 12 1 0 0.163030 -0.333284 2.327083 13 1 0 -1.264562 -0.838025 1.455140 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893326 6.0893287 3.5260903 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 188.1663190343 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= 5.57D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960550. 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) = -517.671466530 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0042 ********************************************************************** 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 -- -89.16076 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18415 -6.18415 -6.17656 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67245 -0.67245 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62485 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15018 -0.15017 -0.14215 -0.10110 -0.05649 Alpha virt. eigenvalues -- -0.05645 -0.04368 -0.02204 -0.02198 -0.00358 Alpha virt. eigenvalues -- -0.00344 0.01681 0.16888 0.17856 0.17857 Alpha virt. eigenvalues -- 0.22424 0.23151 0.23153 0.37757 0.40822 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48396 0.48408 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60119 0.60131 0.66349 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70932 0.70937 0.72729 Alpha virt. eigenvalues -- 0.72732 0.74413 0.82730 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08237 1.20148 1.24191 1.24193 Alpha virt. eigenvalues -- 1.33569 1.33572 1.43266 1.77280 1.83657 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86616 1.86616 1.86867 Alpha virt. eigenvalues -- 1.90948 1.90950 1.94004 1.94024 1.94026 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18277 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63459 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67894 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24712 3.26170 3.26171 3.26331 3.71346 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23569 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16076 -10.41278 -10.41278 -10.41277 -8.22111 1 1 S 1S 0.99611 0.00000 0.00000 -0.00001 -0.27969 2 2S 0.01486 -0.00001 0.00003 -0.00016 1.02230 3 2PX -0.00009 0.00000 0.00000 -0.00001 -0.01013 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.02436 -0.00001 0.00004 -0.00026 0.08028 7 3PX 0.00012 0.00000 0.00001 -0.00004 -0.00199 8 3PY 0.00000 -0.00028 -0.00022 -0.00002 0.00000 9 3PZ 0.00000 -0.00022 0.00027 0.00006 0.00000 10 4S 0.00360 0.00049 -0.00148 0.00885 -0.02725 11 4PX -0.00037 -0.00015 0.00046 -0.00273 0.00572 12 4PY 0.00000 -0.00171 -0.00136 -0.00013 0.00000 13 4PZ 0.00000 -0.00136 0.00167 0.00036 0.00000 14 5XX 0.00849 -0.00003 0.00008 -0.00045 -0.01736 15 5YY 0.00849 0.00001 0.00007 -0.00028 -0.01683 16 5ZZ 0.00849 -0.00004 0.00002 -0.00028 -0.01683 17 5XY 0.00000 -0.00003 -0.00002 0.00000 0.00000 18 5XZ 0.00000 -0.00002 0.00003 0.00001 0.00000 19 5YZ 0.00000 -0.00002 0.00003 0.00001 0.00000 20 2 C 1S 0.00000 0.78500 -0.37877 0.47552 -0.00012 21 2S 0.00009 0.03981 -0.01922 0.02419 0.00002 22 2PX 0.00003 0.00018 -0.00008 0.00009 -0.00015 23 2PY 0.00005 0.00032 -0.00006 0.00012 -0.00037 24 2PZ 0.00009 0.00049 -0.00027 0.00019 -0.00065 25 3S 0.00022 -0.01265 0.00622 -0.00849 0.00169 26 3PX 0.00001 -0.00012 0.00008 -0.00024 -0.00028 27 3PY -0.00011 -0.00065 -0.00011 -0.00070 0.00147 28 3PZ -0.00020 -0.00077 0.00073 -0.00108 0.00254 29 4XX 0.00002 -0.00718 0.00347 -0.00441 -0.00031 30 4YY 0.00001 -0.00717 0.00351 -0.00443 -0.00038 31 4ZZ -0.00006 -0.00729 0.00350 -0.00457 -0.00051 32 4XY -0.00002 -0.00004 0.00003 -0.00002 -0.00012 33 4XZ -0.00004 -0.00007 0.00003 -0.00004 -0.00021 34 4YZ -0.00006 -0.00009 0.00008 -0.00013 -0.00014 35 3 H 1S -0.00006 -0.00009 0.00006 -0.00006 0.00014 36 2S -0.00024 0.00201 -0.00033 0.00116 0.00168 37 3PX 0.00000 0.00003 -0.00003 0.00002 0.00004 38 3PY 0.00001 0.00009 -0.00001 0.00004 -0.00005 39 3PZ -0.00004 -0.00006 0.00010 -0.00002 0.00023 40 4 H 1S -0.00006 -0.00010 0.00003 -0.00007 0.00014 41 2S -0.00024 0.00159 -0.00140 0.00100 0.00168 42 3PX 0.00000 0.00004 -0.00001 0.00003 0.00004 43 3PY -0.00004 -0.00013 0.00001 -0.00005 0.00022 44 3PZ -0.00001 0.00001 -0.00007 0.00001 0.00007 45 5 H 1S -0.00004 -0.00006 0.00002 0.00003 -0.00017 46 2S -0.00023 0.00212 -0.00093 0.00066 0.00171 47 3PX -0.00004 -0.00009 0.00005 -0.00009 0.00022 48 3PY -0.00001 0.00004 0.00004 -0.00002 0.00012 49 3PZ -0.00002 0.00004 -0.00003 -0.00005 0.00021 50 6 C 1S 0.00000 -0.60118 -0.59913 0.51520 -0.00012 51 2S 0.00009 -0.03048 -0.03039 0.02620 0.00002 52 2PX 0.00003 -0.00014 -0.00013 0.00009 -0.00015 53 2PY -0.00010 0.00046 0.00043 -0.00025 0.00075 54 2PZ 0.00000 0.00005 -0.00007 -0.00001 0.00000 55 3S 0.00022 0.00961 0.00976 -0.00913 0.00169 56 3PX 0.00001 0.00008 0.00011 -0.00025 -0.00028 57 3PY 0.00023 -0.00069 -0.00085 0.00134 -0.00294 58 3PZ 0.00000 -0.00031 0.00038 0.00008 0.00000 59 4XX 0.00002 0.00549 0.00549 -0.00477 -0.00031 60 4YY -0.00009 0.00559 0.00562 -0.00500 -0.00058 61 4ZZ 0.00004 0.00545 0.00545 -0.00473 -0.00031 62 4XY 0.00005 -0.00007 -0.00006 0.00005 0.00024 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00000 -0.00003 0.00003 0.00001 0.00000 65 7 H 1S -0.00006 0.00008 0.00006 -0.00007 0.00014 66 2S -0.00024 -0.00102 -0.00182 0.00108 0.00168 67 3PX 0.00000 -0.00004 -0.00002 0.00003 0.00004 68 3PY 0.00003 -0.00007 0.00004 0.00002 -0.00017 69 3PZ 0.00003 -0.00010 -0.00008 0.00006 -0.00016 70 8 H 1S -0.00006 0.00006 0.00008 -0.00007 0.00014 71 2S -0.00024 -0.00174 -0.00093 0.00126 0.00168 72 3PX 0.00000 -0.00002 -0.00004 0.00002 0.00004 73 3PY 0.00003 0.00002 -0.00007 0.00000 -0.00017 74 3PZ -0.00003 0.00008 0.00009 -0.00005 0.00016 75 9 H 1S -0.00004 0.00005 0.00004 0.00003 -0.00017 76 2S -0.00023 -0.00169 -0.00154 0.00077 0.00171 77 3PX -0.00004 0.00006 0.00007 -0.00009 0.00022 78 3PY 0.00003 0.00005 0.00003 0.00005 -0.00024 79 3PZ 0.00000 0.00003 -0.00004 -0.00001 0.00000 80 10 C 1S 0.00000 -0.09040 0.69528 0.70301 -0.00012 81 2S 0.00009 -0.00458 0.03524 0.03572 0.00002 82 2PX 0.00003 -0.00002 0.00016 0.00014 -0.00015 83 2PY 0.00005 0.00004 0.00028 0.00019 -0.00037 84 2PZ -0.00009 0.00011 -0.00046 -0.00034 0.00065 85 3S 0.00022 0.00140 -0.01102 -0.01214 0.00168 86 3PX 0.00001 0.00000 -0.00007 -0.00027 -0.00028 87 3PY -0.00011 -0.00039 -0.00043 -0.00077 0.00147 88 3PZ 0.00020 -0.00031 0.00059 0.00136 -0.00255 89 4XX 0.00002 0.00082 -0.00635 -0.00649 -0.00031 90 4YY 0.00001 0.00085 -0.00633 -0.00651 -0.00038 91 4ZZ -0.00006 0.00080 -0.00642 -0.00667 -0.00051 92 4XY -0.00002 0.00001 -0.00004 -0.00003 -0.00012 93 4XZ 0.00004 -0.00001 0.00007 0.00006 0.00021 94 4YZ 0.00006 -0.00003 0.00007 0.00016 0.00014 95 11 H 1S -0.00006 -0.00001 -0.00008 -0.00009 0.00014 96 2S -0.00024 -0.00078 0.00151 0.00162 0.00168 97 3PX 0.00000 0.00001 0.00004 0.00004 0.00004 98 3PY -0.00004 -0.00003 -0.00011 -0.00008 0.00022 99 3PZ 0.00001 0.00006 -0.00002 -0.00003 -0.00007 100 12 H 1S -0.00006 0.00003 -0.00008 -0.00009 0.00014 101 2S -0.00024 0.00037 0.00169 0.00159 0.00168 102 3PX 0.00000 -0.00002 0.00003 0.00004 0.00004 103 3PY 0.00001 0.00002 0.00008 0.00006 -0.00005 104 3PZ 0.00004 -0.00008 0.00006 0.00005 -0.00023 105 13 H 1S -0.00004 0.00001 -0.00007 0.00001 -0.00017 106 2S -0.00023 -0.00028 0.00202 0.00129 0.00171 107 3PX -0.00004 0.00001 -0.00007 -0.00011 0.00022 108 3PY -0.00001 0.00004 0.00004 -0.00002 0.00012 109 3PZ 0.00002 0.00004 -0.00005 0.00003 -0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -6.18415 -6.18415 -6.17656 -1.07912 -0.93500 1 1 S 1S 0.00000 0.00000 -0.00304 0.06054 0.00000 2 2S 0.00000 0.00000 0.01120 -0.27401 0.00000 3 2PX -0.00018 0.00087 0.99111 0.03775 0.00006 4 2PY 0.98323 0.11935 0.00007 0.00000 0.06535 5 2PZ -0.11935 0.98323 -0.00088 -0.00003 0.06175 6 3S 0.00000 0.00000 -0.00198 0.55884 0.00000 7 3PX -0.00001 0.00003 0.02970 -0.09071 -0.00013 8 3PY 0.03240 0.00393 0.00000 0.00000 -0.15461 9 3PZ -0.00393 0.03240 -0.00003 0.00008 -0.14608 10 4S 0.00000 0.00000 0.00216 0.11659 0.00001 11 4PX 0.00000 -0.00001 -0.00952 -0.00375 0.00000 12 4PY -0.00976 -0.00118 0.00000 0.00000 0.00228 13 4PZ 0.00119 -0.00976 0.00001 0.00000 0.00216 14 5XX 0.00000 0.00000 -0.00080 -0.01705 0.00003 15 5YY 0.00089 0.00011 0.00044 0.01011 -0.01903 16 5ZZ -0.00089 -0.00010 0.00044 0.01011 0.01900 17 5XY -0.00160 -0.00019 0.00000 0.00000 0.02006 18 5XZ 0.00019 -0.00160 0.00000 0.00003 0.01895 19 5YZ 0.00012 -0.00103 0.00000 0.00000 0.02082 20 2 C 1S -0.00001 -0.00003 0.00004 -0.07606 -0.15725 21 2S -0.00067 -0.00156 -0.00024 0.14242 0.30395 22 2PX 0.00022 0.00052 -0.00007 0.01795 0.00986 23 2PY 0.00001 0.00062 0.00020 0.03157 0.00061 24 2PZ 0.00051 0.00086 0.00035 0.05458 0.01201 25 3S 0.00177 0.00414 0.00014 0.12268 0.30086 26 3PX -0.00003 -0.00007 -0.00041 0.00509 0.00377 27 3PY 0.00011 0.00056 0.00000 0.00888 0.00834 28 3PZ 0.00045 0.00086 0.00000 0.01535 0.01972 29 4XX 0.00008 0.00018 -0.00003 -0.00495 -0.00717 30 4YY -0.00016 0.00042 0.00010 -0.00252 -0.00670 31 4ZZ 0.00071 0.00088 0.00046 0.00347 -0.00403 32 4XY -0.00007 0.00045 -0.00012 0.00231 0.00088 33 4XZ 0.00039 0.00055 -0.00022 0.00399 0.00181 34 4YZ 0.00011 0.00079 0.00036 0.00600 0.00160 35 3 H 1S -0.00018 -0.00023 -0.00009 0.03660 0.10547 36 2S 0.00041 -0.00232 0.00021 0.00134 0.02480 37 3PX 0.00002 -0.00012 0.00008 -0.00114 -0.00317 38 3PY 0.00007 -0.00020 0.00000 -0.00136 -0.00489 39 3PZ 0.00006 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0.39316 59 4XX -0.00786 60 4YY -0.00291 61 4ZZ -0.00794 62 4XY 0.00447 63 4XZ 0.00377 64 4YZ 0.00438 65 7 H 1S 0.52140 66 2S 0.24269 67 3PX 0.00300 68 3PY 0.00384 69 3PZ 0.00628 70 8 H 1S 0.52140 71 2S 0.24263 72 3PX 0.00300 73 3PY 0.00384 74 3PZ 0.00627 75 9 H 1S 0.52729 76 2S 0.25903 77 3PX 0.00833 78 3PY 0.00229 79 3PZ 0.00232 80 10 C 1S 1.99196 81 2S 0.69077 82 2PX 0.75734 83 2PY 0.73193 84 2PZ 0.64766 85 3S 0.69291 86 3PX 0.36004 87 3PY 0.35340 88 3PZ 0.27349 89 4XX -0.00786 90 4YY -0.00768 91 4ZZ -0.00516 92 4XY 0.00394 93 4XZ 0.00429 94 4YZ 0.00637 95 11 H 1S 0.52140 96 2S 0.24267 97 3PX 0.00300 98 3PY 0.00790 99 3PZ 0.00221 100 12 H 1S 0.52140 101 2S 0.24267 102 3PX 0.00300 103 3PY 0.00343 104 3PZ 0.00668 105 13 H 1S 0.52729 106 2S 0.25902 107 3PX 0.00833 108 3PY 0.00231 109 3PZ 0.00230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959779 0.261882 -0.028461 -0.028455 -0.038584 0.261874 2 C 0.261882 5.142921 0.386609 0.386607 0.376294 -0.028360 3 H -0.028461 0.386609 0.450688 -0.013466 -0.020656 -0.000475 4 H -0.028455 0.386607 -0.013466 0.450682 -0.020655 0.001972 5 H -0.038584 0.376294 -0.020656 -0.020655 0.504016 -0.003581 6 C 0.261874 -0.028360 -0.000475 0.001972 -0.003581 5.142944 7 H -0.028441 0.001972 0.000019 -0.000041 -0.000046 0.386591 8 H -0.028472 -0.000473 0.001396 0.000019 -0.000382 0.386621 9 H -0.038585 -0.003586 -0.000383 -0.000046 0.003432 0.376298 10 C 0.261889 -0.028368 0.001972 -0.000478 -0.003578 -0.028362 11 H -0.028457 -0.000477 0.000019 0.001399 -0.000382 0.001972 12 H -0.028455 0.001972 -0.000041 0.000019 -0.000046 -0.000480 13 H -0.038591 -0.003577 -0.000046 -0.000382 0.003425 -0.003576 7 8 9 10 11 12 1 S -0.028441 -0.028472 -0.038585 0.261889 -0.028457 -0.028455 2 C 0.001972 -0.000473 -0.003586 -0.028368 -0.000477 0.001972 3 H 0.000019 0.001396 -0.000383 0.001972 0.000019 -0.000041 4 H -0.000041 0.000019 -0.000046 -0.000478 0.001399 0.000019 5 H -0.000046 -0.000382 0.003432 -0.003578 -0.000382 -0.000046 6 C 0.386591 0.386621 0.376298 -0.028362 0.001972 -0.000480 7 H 0.450694 -0.013464 -0.020641 -0.000484 0.000019 0.001401 8 H -0.013464 0.450666 -0.020673 0.001972 -0.000041 0.000019 9 H -0.020641 -0.020673 0.504021 -0.003570 -0.000046 -0.000381 10 C -0.000484 0.001972 -0.003570 5.142909 0.386608 0.386607 11 H 0.000019 -0.000041 -0.000046 0.386608 0.450687 -0.013466 12 H 0.001401 0.000019 -0.000381 0.386607 -0.013466 0.450688 13 H -0.000382 -0.000046 0.003419 0.376297 -0.020655 -0.020658 13 1 S -0.038591 2 C -0.003577 3 H -0.000046 4 H -0.000382 5 H 0.003425 6 C -0.003576 7 H -0.000382 8 H -0.000046 9 H 0.003419 10 C 0.376297 11 H -0.020655 12 H -0.020658 13 H 0.504028 Mulliken charges: 1 1 S 0.541078 2 C -0.493414 3 H 0.222827 4 H 0.222826 5 H 0.200744 6 C -0.493437 7 H 0.222804 8 H 0.222857 9 H 0.200741 10 C -0.493414 11 H 0.222821 12 H 0.222822 13 H 0.200745 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541078 2 C 0.152983 6 C 0.152966 10 C 0.152973 Electronic spatial extent (au): = 414.6679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0388 Y= 0.0000 Z= 0.0010 Tot= 1.0388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3566 YY= -21.8650 ZZ= -21.8652 XY= 0.0001 XZ= 0.0083 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3277 YY= 3.1639 ZZ= 3.1637 XY= 0.0001 XZ= 0.0083 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5099 YYY= 4.0306 ZZZ= 0.0099 XYY= 0.9962 XXY= 0.0003 XXZ= 0.0026 XZZ= 0.9966 YZZ= -4.0310 YYZ= -0.0088 XYZ= -0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6337 YYYY= -194.6686 ZZZZ= -194.6707 XXXY= -0.0003 XXXZ= -0.0708 YYYX= -2.3566 YYYZ= 0.0004 ZZZX= -0.0496 ZZZY= 0.0047 XXYY= -49.0158 XXZZ= -49.0147 YYZZ= -64.8904 XXYZ= -0.0034 YYXZ= -0.0187 ZZXY= 2.3575 N-N= 1.881663190343D+02 E-N=-1.588157457506D+03 KE= 5.154979005731D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.160759 120.977848 2 O -10.412783 15.880341 3 O -10.412781 15.880328 4 O -10.412773 15.879830 5 O -8.221112 18.496612 6 O -6.184148 17.500691 7 O -6.184147 17.500690 8 O -6.176559 17.521970 9 O -1.079117 1.932847 10 O -0.934998 1.446234 11 O -0.934995 1.446237 12 O -0.813455 1.792030 13 O -0.672448 1.266837 14 O -0.672445 1.266901 15 O -0.672010 1.078787 16 O -0.624863 1.064885 17 O -0.624855 1.064986 18 O -0.611936 1.089349 19 O -0.597253 1.374236 20 O -0.597246 1.374260 21 O -0.488118 1.913052 22 V -0.150178 1.782934 23 V -0.150174 1.782997 24 V -0.142153 2.451938 25 V -0.101101 0.899253 26 V -0.056490 0.801134 27 V -0.056449 0.801299 28 V -0.043681 0.861484 29 V -0.022043 1.056216 30 V -0.021977 1.056390 31 V -0.003576 1.023625 32 V -0.003442 1.024260 33 V 0.016806 1.013912 34 V 0.168881 1.999978 35 V 0.178563 2.093147 36 V 0.178572 2.093183 37 V 0.224240 1.780135 38 V 0.231506 1.702863 39 V 0.231526 1.702849 40 V 0.377567 2.132661 41 V 0.408219 1.997458 42 V 0.408226 1.997388 43 V 0.427439 1.693152 44 V 0.483959 1.813838 45 V 0.484077 1.813749 46 V 0.559185 1.785473 47 V 0.585860 2.319825 48 V 0.601191 2.130122 49 V 0.601309 2.130229 50 V 0.663493 2.373570 51 V 0.663498 2.373948 52 V 0.664811 2.435104 53 V 0.683187 2.456765 54 V 0.709316 2.582976 55 V 0.709372 2.582821 56 V 0.727291 2.538799 57 V 0.727322 2.538863 58 V 0.744132 2.545948 59 V 0.827305 2.852839 60 V 0.827309 2.852803 61 V 1.064659 2.265655 62 V 1.082359 2.275294 63 V 1.082373 2.275276 64 V 1.201483 2.469562 65 V 1.241906 2.525921 66 V 1.241930 2.525984 67 V 1.335695 2.607923 68 V 1.335719 2.607998 69 V 1.432664 2.696035 70 V 1.772801 3.669819 71 V 1.836574 2.854881 72 V 1.836580 2.854859 73 V 1.837077 2.851559 74 V 1.866161 3.189237 75 V 1.866164 3.189287 76 V 1.868674 3.194411 77 V 1.909479 3.310619 78 V 1.909496 3.310494 79 V 1.940039 3.317232 80 V 1.940244 3.585391 81 V 1.940262 3.585351 82 V 2.147387 3.251418 83 V 2.157571 3.308431 84 V 2.157572 3.308413 85 V 2.158021 3.330224 86 V 2.182770 3.401320 87 V 2.182782 3.401366 88 V 2.426412 3.540222 89 V 2.469970 3.572728 90 V 2.469972 3.572727 91 V 2.634595 3.834975 92 V 2.634603 3.834974 93 V 2.667641 3.858370 94 V 2.677738 3.832224 95 V 2.678945 3.853376 96 V 2.678949 3.853372 97 V 3.001806 5.137743 98 V 3.047521 5.033923 99 V 3.047524 5.033929 100 V 3.237020 5.197521 101 V 3.247109 5.195650 102 V 3.247116 5.195650 103 V 3.261697 5.199230 104 V 3.261709 5.199218 105 V 3.263308 5.182603 106 V 3.713460 12.446564 107 V 4.186948 10.175474 108 V 4.235677 10.011328 109 V 4.235687 10.011368 Total kinetic energy from orbitals= 5.154979005731D+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: [S(CH3)3]+ Optimisation Storage needed: 36272 in NPA, 48039 in NBO (1703935025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.22445 2 S 1 S Cor( 2S) 1.99911 -8.92326 3 S 1 S Val( 3S) 1.46080 -0.88031 4 S 1 S Ryd( 4S) 0.00387 0.45557 5 S 1 S Ryd( 5S) 0.00001 3.66578 6 S 1 px Cor( 2p) 1.99994 -6.17027 7 S 1 px Val( 3p) 1.65884 -0.46132 8 S 1 px Ryd( 4p) 0.00947 0.21156 9 S 1 py Cor( 2p) 1.99987 -6.17539 10 S 1 py Val( 3p) 0.95344 -0.38361 11 S 1 py Ryd( 4p) 0.00264 0.20595 12 S 1 pz Cor( 2p) 1.99987 -6.17539 13 S 1 pz Val( 3p) 0.95344 -0.38361 14 S 1 pz Ryd( 4p) 0.00264 0.20595 15 S 1 dxy Ryd( 3d) 0.00632 0.73739 16 S 1 dxz Ryd( 3d) 0.00632 0.73740 17 S 1 dyz Ryd( 3d) 0.00864 0.80917 18 S 1 dx2y2 Ryd( 3d) 0.00446 0.78358 19 S 1 dz2 Ryd( 3d) 0.00725 0.80064 20 C 2 S Cor( 1S) 1.99937 -10.29568 21 C 2 S Val( 2S) 1.19151 -0.53536 22 C 2 S Ryd( 3S) 0.00104 0.95033 23 C 2 S Ryd( 4S) 0.00003 4.07931 24 C 2 px Val( 2p) 1.27966 -0.32140 25 C 2 px Ryd( 3p) 0.00073 0.42534 26 C 2 py Val( 2p) 1.25607 -0.33026 27 C 2 py Ryd( 3p) 0.00123 0.44475 28 C 2 pz Val( 2p) 1.11528 -0.34557 29 C 2 pz Ryd( 3p) 0.00163 0.42714 30 C 2 dxy Ryd( 3d) 0.00059 1.93674 31 C 2 dxz Ryd( 3d) 0.00070 1.85488 32 C 2 dyz Ryd( 3d) 0.00103 1.99454 33 C 2 dx2y2 Ryd( 3d) 0.00075 2.28349 34 C 2 dz2 Ryd( 3d) 0.00074 2.06876 35 H 3 S Val( 1S) 0.69798 -0.07458 36 H 3 S Ryd( 2S) 0.00053 0.43963 37 H 3 px Ryd( 2p) 0.00008 2.19481 38 H 3 py Ryd( 2p) 0.00010 2.28230 39 H 3 pz Ryd( 2p) 0.00030 2.59753 40 H 4 S Val( 1S) 0.69798 -0.07458 41 H 4 S Ryd( 2S) 0.00053 0.43965 42 H 4 px Ryd( 2p) 0.00008 2.19517 43 H 4 py Ryd( 2p) 0.00033 2.77461 44 H 4 pz Ryd( 2p) 0.00006 2.10485 45 H 5 S Val( 1S) 0.72366 -0.08477 46 H 5 S Ryd( 2S) 0.00188 0.44590 47 H 5 px Ryd( 2p) 0.00036 2.86187 48 H 5 py Ryd( 2p) 0.00005 2.12288 49 H 5 pz Ryd( 2p) 0.00008 2.10189 50 C 6 S Cor( 1S) 1.99937 -10.29568 51 C 6 S Val( 2S) 1.19151 -0.53536 52 C 6 S Ryd( 3S) 0.00104 0.95032 53 C 6 S Ryd( 4S) 0.00003 4.07931 54 C 6 px Val( 2p) 1.27982 -0.32138 55 C 6 px Ryd( 3p) 0.00073 0.42535 56 C 6 py Val( 2p) 1.04432 -0.35328 57 C 6 py Ryd( 3p) 0.00183 0.41825 58 C 6 pz Val( 2p) 1.32687 -0.32256 59 C 6 pz Ryd( 3p) 0.00103 0.45362 60 C 6 dxy Ryd( 3d) 0.00075 1.81398 61 C 6 dxz Ryd( 3d) 0.00054 1.97795 62 C 6 dyz Ryd( 3d) 0.00031 2.08559 63 C 6 dx2y2 Ryd( 3d) 0.00121 2.11901 64 C 6 dz2 Ryd( 3d) 0.00099 2.14188 65 H 7 S Val( 1S) 0.69799 -0.07461 66 H 7 S Ryd( 2S) 0.00053 0.43964 67 H 7 px Ryd( 2p) 0.00008 2.19481 68 H 7 py Ryd( 2p) 0.00016 2.26181 69 H 7 pz Ryd( 2p) 0.00023 2.61793 70 H 8 S Val( 1S) 0.69797 -0.07455 71 H 8 S Ryd( 2S) 0.00053 0.43964 72 H 8 px Ryd( 2p) 0.00008 2.19560 73 H 8 py Ryd( 2p) 0.00016 2.26188 74 H 8 pz Ryd( 2p) 0.00023 2.61724 75 H 9 S Val( 1S) 0.72366 -0.08476 76 H 9 S Ryd( 2S) 0.00188 0.44588 77 H 9 px Ryd( 2p) 0.00036 2.86187 78 H 9 py Ryd( 2p) 0.00009 2.09134 79 H 9 pz Ryd( 2p) 0.00004 2.13343 80 C 10 S Cor( 1S) 1.99937 -10.29568 81 C 10 S Val( 2S) 1.19151 -0.53535 82 C 10 S Ryd( 3S) 0.00104 0.95031 83 C 10 S Ryd( 4S) 0.00003 4.07931 84 C 10 px Val( 2p) 1.27998 -0.32136 85 C 10 px Ryd( 3p) 0.00073 0.42537 86 C 10 py Val( 2p) 1.25639 -0.33022 87 C 10 py Ryd( 3p) 0.00123 0.44481 88 C 10 pz Val( 2p) 1.11463 -0.34563 89 C 10 pz Ryd( 3p) 0.00163 0.42706 90 C 10 dxy Ryd( 3d) 0.00059 1.93712 91 C 10 dxz Ryd( 3d) 0.00070 1.85514 92 C 10 dyz Ryd( 3d) 0.00103 1.99449 93 C 10 dx2y2 Ryd( 3d) 0.00075 2.28378 94 C 10 dz2 Ryd( 3d) 0.00074 2.06790 95 H 11 S Val( 1S) 0.69798 -0.07458 96 H 11 S Ryd( 2S) 0.00053 0.43964 97 H 11 px Ryd( 2p) 0.00008 2.19518 98 H 11 py Ryd( 2p) 0.00033 2.77470 99 H 11 pz Ryd( 2p) 0.00006 2.10476 100 H 12 S Val( 1S) 0.69798 -0.07458 101 H 12 S Ryd( 2S) 0.00053 0.43966 102 H 12 px Ryd( 2p) 0.00008 2.19566 103 H 12 py Ryd( 2p) 0.00010 2.28299 104 H 12 pz Ryd( 2p) 0.00030 2.59600 105 H 13 S Val( 1S) 0.72365 -0.08476 106 H 13 S Ryd( 2S) 0.00188 0.44587 107 H 13 px Ryd( 2p) 0.00036 2.86188 108 H 13 py Ryd( 2p) 0.00005 2.12293 109 H 13 pz Ryd( 2p) 0.00008 2.10184 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.92307 9.99879 5.02652 0.05162 15.07693 C 2 -0.85036 1.99937 4.84252 0.00847 6.85036 H 3 0.30102 0.00000 0.69798 0.00101 0.69898 H 4 0.30102 0.00000 0.69798 0.00101 0.69898 H 5 0.27398 0.00000 0.72366 0.00237 0.72602 C 6 -0.85037 1.99937 4.84252 0.00847 6.85037 H 7 0.30101 0.00000 0.69799 0.00101 0.69899 H 8 0.30102 0.00000 0.69797 0.00101 0.69898 H 9 0.27398 0.00000 0.72366 0.00237 0.72602 C 10 -0.85036 1.99937 4.84252 0.00847 6.85036 H 11 0.30101 0.00000 0.69798 0.00101 0.69899 H 12 0.30101 0.00000 0.69798 0.00101 0.69899 H 13 0.27398 0.00000 0.72365 0.00237 0.72602 ======================================================================= * Total * 1.00000 15.99691 25.91292 0.09017 42.00000 Natural Population -------------------------------------------------------- Core 15.99691 ( 99.9807% of 16) Valence 25.91292 ( 99.6651% of 26) Natural Minimal Basis 41.90983 ( 99.7853% of 42) Natural Rydberg Basis 0.09017 ( 0.2147% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.46)3p( 3.57)3d( 0.03)4p( 0.01) C 2 [core]2S( 1.19)2p( 3.65) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.72) C 6 [core]2S( 1.19)2p( 3.65) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.72) C 10 [core]2S( 1.19)2p( 3.65) 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 41.80591 0.19409 8 12 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99689 ( 99.981% of 16) Valence Lewis 25.80902 ( 99.265% of 26) ================== ============================ Total Lewis 41.80591 ( 99.538% of 42) ----------------------------------------------------- Valence non-Lewis 0.14854 ( 0.354% of 42) Rydberg non-Lewis 0.04554 ( 0.108% of 42) ================== ============================ Total non-Lewis 0.19409 ( 0.462% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98584) BD ( 1) S 1 - C 2 ( 51.21%) 0.7156* S 1 s( 21.08%)p 3.71( 78.29%)d 0.03( 0.64%) 0.0000 0.0001 0.4589 -0.0117 0.0009 0.0000 -0.3499 -0.0213 0.0000 -0.4062 0.0209 0.0000 -0.7023 0.0362 0.0279 0.0481 0.0486 0.0046 0.0296 ( 48.79%) 0.6985* C 2 s( 20.75%)p 3.81( 79.10%)d 0.01( 0.14%) 0.0002 0.4555 0.0094 -0.0038 0.2777 0.0115 0.4230 -0.0009 0.7313 -0.0016 0.0088 0.0152 0.0258 -0.0051 0.0201 2. (1.98584) BD ( 1) S 1 - C 6 ( 51.21%) 0.7156* S 1 s( 21.07%)p 3.71( 78.29%)d 0.03( 0.64%) 0.0000 0.0001 0.4589 -0.0117 0.0009 0.0000 -0.3493 -0.0214 0.0000 0.8116 -0.0418 0.0000 -0.0002 0.0000 -0.0556 0.0000 0.0000 -0.0375 -0.0431 ( 48.79%) 0.6985* C 6 s( 20.75%)p 3.81( 79.10%)d 0.01( 0.14%) 0.0002 0.4555 0.0094 -0.0038 0.2770 0.0115 -0.8451 0.0018 0.0003 0.0000 -0.0175 0.0000 0.0000 -0.0275 -0.0185 3. (1.98584) BD ( 1) S 1 - C 10 ( 51.21%) 0.7156* S 1 s( 21.07%)p 3.71( 78.29%)d 0.03( 0.64%) 0.0000 0.0001 0.4589 -0.0117 0.0009 0.0000 -0.3487 -0.0214 0.0000 -0.4053 0.0209 0.0000 0.7034 -0.0362 0.0277 -0.0481 -0.0486 0.0046 0.0299 ( 48.79%) 0.6985* C 10 s( 20.75%)p 3.81( 79.10%)d 0.01( 0.14%) 0.0002 0.4555 0.0094 -0.0038 0.2763 0.0115 0.4221 -0.0009 -0.7324 0.0015 0.0087 -0.0151 -0.0258 -0.0051 0.0202 4. (1.98446) BD ( 1) C 2 - H 3 ( 64.97%) 0.8061* C 2 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 0.5177 -0.0046 0.0008 0.2987 -0.0066 0.4234 -0.0130 -0.6802 -0.0087 0.0106 -0.0100 -0.0139 -0.0043 0.0044 ( 35.03%) 0.5918* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0062 -0.0077 0.0202 5. (1.98446) BD ( 1) C 2 - H 4 ( 64.97%) 0.8061* C 2 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 -0.5177 0.0046 -0.0008 -0.2994 0.0067 0.8005 0.0010 -0.0275 0.0156 0.0139 -0.0042 0.0056 0.0115 0.0081 ( 35.03%) 0.5918* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0062 -0.0214 -0.0034 6. (1.99397) BD ( 1) C 2 - H 5 ( 64.08%) 0.8005* C 2 s( 25.58%)p 2.91( 74.38%)d 0.00( 0.05%) -0.0001 -0.5057 0.0007 -0.0010 0.8621 0.0050 -0.0053 0.0100 -0.0099 0.0172 0.0033 0.0058 -0.0012 -0.0180 0.0096 ( 35.92%) 0.5993* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 -0.0219 -0.0018 -0.0032 7. (1.98446) BD ( 1) C 6 - H 7 ( 64.97%) 0.8061* C 6 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 0.5177 -0.0046 0.0008 0.2987 -0.0066 0.3767 0.0141 0.7071 -0.0069 0.0033 0.0142 0.0083 0.0005 0.0127 ( 35.03%) 0.5918* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0062 -0.0137 -0.0168 8. (1.98447) BD ( 1) C 6 - H 8 ( 64.97%) 0.8061* C 6 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 0.5178 -0.0046 0.0008 0.3000 -0.0066 0.3767 0.0140 -0.7066 0.0069 0.0033 -0.0142 -0.0083 0.0005 0.0127 ( 35.03%) 0.5918* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0062 -0.0137 0.0168 9. (1.99397) BD ( 1) C 6 - H 9 ( 64.08%) 0.8005* C 6 s( 25.58%)p 2.91( 74.38%)d 0.00( 0.05%) -0.0001 -0.5057 0.0007 -0.0010 0.8621 0.0050 0.0105 -0.0199 0.0008 0.0000 -0.0066 0.0000 0.0000 -0.0170 0.0114 ( 35.92%) 0.5993* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 -0.0219 0.0037 0.0000 10. (1.98446) BD ( 1) C 10 - H 11 ( 64.97%) 0.8061* C 10 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 -0.5177 0.0046 -0.0008 -0.2992 0.0066 0.8006 0.0010 0.0270 -0.0156 0.0139 0.0042 -0.0056 0.0115 0.0081 ( 35.03%) 0.5918* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0062 -0.0214 0.0035 11. (1.98447) BD ( 1) C 10 - H 12 ( 64.97%) 0.8061* C 10 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 0.5178 -0.0046 0.0008 0.3001 -0.0066 0.4242 -0.0130 0.6791 0.0087 0.0106 0.0100 0.0139 -0.0043 0.0043 ( 35.03%) 0.5918* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0062 -0.0077 -0.0202 12. (1.99397) BD ( 1) C 10 - H 13 ( 64.08%) 0.8005* C 10 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.05%) -0.0001 -0.5057 0.0007 -0.0010 0.8621 0.0050 -0.0053 0.0099 0.0082 -0.0172 0.0033 -0.0057 0.0012 -0.0181 0.0096 ( 35.92%) 0.5993* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 -0.0219 -0.0018 0.0032 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. (1.99911) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99994) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99987) 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. (1.99987) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99937) 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 19. (1.99937) CR ( 1) C 6 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 20. (1.99937) CR ( 1) C 10 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 21. (1.96281) LP ( 1) S 1 s( 36.78%)p 1.72( 63.21%)d 0.00( 0.01%) 0.0000 -0.0002 0.6064 0.0129 -0.0013 0.0000 0.7936 0.0473 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0047 22. (0.00866) RY*( 1) S 1 s( 31.27%)p 1.25( 38.97%)d 0.95( 29.75%) 0.0000 0.0000 0.0164 0.5589 0.0069 0.0000 -0.0522 0.6221 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0004 0.0000 -0.0007 -0.0001 0.4724 -0.2727 23. (0.00519) RY*( 2) S 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 -0.0001 0.0000 -0.0576 -0.0445 -0.0004 0.1817 -0.9807 0.0002 -0.0002 24. (0.00519) RY*( 3) S 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0576 0.0445 0.0000 -0.0001 0.0000 -0.1817 0.0013 0.0002 0.4903 0.8493 25. (0.00209) RY*( 4) S 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0804 0.0212 0.0000 0.0000 -0.0005 0.9809 0.0001 -0.0004 0.0881 0.1525 26. (0.00209) RY*( 5) S 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0804 -0.0212 -0.0002 -0.9809 -0.1761 -0.0006 0.0019 27. (0.00089) RY*( 6) S 1 s( 60.38%)p 0.65( 38.95%)d 0.01( 0.68%) 0.0000 0.0000 0.0043 0.7757 0.0443 0.0000 0.0204 -0.6237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0001 0.0002 0.0003 -0.0713 0.0411 28. (0.00013) RY*( 7) S 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0467 0.9975 0.0000 0.0000 0.0000 -0.0163 -0.0001 -0.0001 -0.0255 -0.0441 29. (0.00013) RY*( 8) S 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0467 0.9975 0.0004 -0.0163 -0.0510 0.0000 0.0001 30. (0.00000) RY*( 9) S 1 s( 8.41%)p 2.62( 22.07%)d 8.27( 69.52%) 31. (0.00000) RY*(10) S 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 32. (0.00194) RY*( 1) C 2 s( 41.94%)p 1.09( 45.55%)d 0.30( 12.52%) 0.0000 -0.0147 0.6463 0.0371 0.0056 0.2352 -0.0057 -0.3164 -0.0099 -0.5476 0.1536 0.2654 0.0589 0.1579 -0.0523 33. (0.00105) RY*( 2) C 2 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0111 0.8127 -0.0064 -0.4699 0.0202 -0.0120 0.1713 -0.1489 -0.2577 34. (0.00044) RY*( 3) C 2 s( 3.81%)p18.88( 71.98%)d 6.35( 24.20%) 0.0000 0.0087 0.1481 0.1269 -0.0099 0.8158 -0.0086 0.1164 -0.0148 0.2009 -0.1699 -0.2934 0.1356 -0.2382 0.2280 35. (0.00019) RY*( 4) C 2 s( 0.56%)p63.33( 35.68%)d99.99( 63.76%) 0.0000 -0.0144 0.0573 0.0462 -0.0006 -0.3368 0.0075 -0.2470 0.0130 -0.4268 -0.3271 -0.5651 0.0412 -0.3839 0.2494 36. (0.00008) RY*( 5) C 2 s( 19.28%)p 1.44( 27.74%)d 2.75( 52.99%) 37. (0.00002) RY*( 6) C 2 s( 6.11%)p 1.94( 11.86%)d13.43( 82.03%) 38. (0.00000) RY*( 7) C 2 s( 97.52%)p 0.01( 1.16%)d 0.01( 1.32%) 39. (0.00001) RY*( 8) C 2 s( 23.45%)p 0.55( 12.84%)d 2.72( 63.72%) 40. (0.00000) RY*( 9) C 2 s( 4.27%)p 0.81( 3.45%)d21.61( 92.28%) 41. (0.00000) RY*(10) C 2 s( 3.12%)p 0.58( 1.82%)d30.44( 95.06%) 42. (0.00055) RY*( 1) H 3 s( 96.39%)p 0.04( 3.61%) -0.0014 0.9818 0.1157 0.1124 0.1006 43. (0.00005) RY*( 2) H 3 s( 2.05%)p47.71( 97.95%) 44. (0.00005) RY*( 3) H 3 s( 1.50%)p65.61( 98.50%) 45. (0.00001) RY*( 4) H 3 s( 0.11%)p99.99( 99.89%) 46. (0.00055) RY*( 1) H 4 s( 96.39%)p 0.04( 3.61%) -0.0014 0.9818 0.1158 0.0312 0.1475 47. (0.00005) RY*( 2) H 4 s( 1.47%)p66.99( 98.53%) 48. (0.00005) RY*( 3) H 4 s( 2.08%)p46.98( 97.92%) 49. (0.00001) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 50. (0.00193) RY*( 1) H 5 s( 97.92%)p 0.02( 2.08%) -0.0042 0.9895 -0.0233 0.0713 0.1233 51. (0.00004) RY*( 2) H 5 s( 0.56%)p99.99( 99.44%) 52. (0.00005) RY*( 3) H 5 s( 1.51%)p65.19( 98.49%) 53. (0.00000) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 54. (0.00194) RY*( 1) C 6 s( 41.93%)p 1.09( 45.55%)d 0.30( 12.52%) 0.0000 -0.0147 0.6463 0.0371 0.0056 0.2358 0.0115 0.6322 0.0000 -0.0006 -0.3068 0.0001 0.0003 0.1067 -0.1402 55. (0.00105) RY*( 2) C 6 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0006 0.0128 0.9388 -0.0001 0.0232 -0.3435 0.0002 0.0002 56. (0.00044) RY*( 3) C 6 s( 3.81%)p18.88( 71.97%)d 6.35( 24.22%) 0.0000 0.0087 0.1481 0.1269 -0.0099 0.8155 0.0171 -0.2329 0.0000 -0.0007 0.3397 0.0000 -0.0005 -0.3552 0.0245 57. (0.00019) RY*( 4) C 6 s( 0.56%)p63.53( 35.69%)d99.99( 63.74%) 0.0000 -0.0144 0.0573 0.0462 -0.0006 -0.3364 -0.0151 0.4935 0.0000 -0.0001 0.6535 -0.0004 -0.0007 -0.4187 0.1873 58. (0.00008) RY*( 5) C 6 s( 19.28%)p 1.44( 27.74%)d 2.75( 52.99%) 59. (0.00002) RY*( 6) C 6 s( 0.00%)p 1.00( 11.08%)d 8.03( 88.92%) 60. (0.00000) RY*( 7) C 6 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 61. (0.00000) RY*( 8) C 6 s( 98.03%)p 0.01( 1.28%)d 0.01( 0.69%) 62. (0.00001) RY*( 9) C 6 s( 32.01%)p 0.51( 16.47%)d 1.61( 51.51%) 63. (0.00000) RY*(10) C 6 s( 4.42%)p 0.33( 1.46%)d21.27( 94.11%) 64. (0.00055) RY*( 1) H 7 s( 96.38%)p 0.04( 3.62%) -0.0014 0.9817 0.1157 -0.1435 0.0469 65. (0.00005) RY*( 2) H 7 s( 1.69%)p58.20( 98.31%) 66. (0.00005) RY*( 3) H 7 s( 1.87%)p52.52( 98.13%) 67. (0.00001) RY*( 4) H 7 s( 0.11%)p99.99( 99.89%) 68. (0.00055) RY*( 1) H 8 s( 96.39%)p 0.04( 3.61%) -0.0014 0.9818 0.1156 -0.1433 -0.0469 69. (0.00005) RY*( 2) H 8 s( 1.69%)p58.21( 98.31%) 70. (0.00005) RY*( 3) H 8 s( 1.86%)p52.69( 98.14%) 71. (0.00001) RY*( 4) H 8 s( 0.11%)p99.99( 99.89%) 72. (0.00193) RY*( 1) H 9 s( 97.92%)p 0.02( 2.08%) -0.0042 0.9895 -0.0234 -0.1424 -0.0001 73. (0.00006) RY*( 2) H 9 s( 2.07%)p47.21( 97.93%) 74. (0.00004) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 76. (0.00194) RY*( 1) C 10 s( 41.93%)p 1.09( 45.56%)d 0.30( 12.51%) 0.0000 -0.0147 0.6463 0.0371 0.0056 0.2364 -0.0057 -0.3155 0.0099 0.5477 0.1532 -0.2660 -0.0591 0.1575 -0.0513 77. (0.00105) RY*( 2) C 10 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 -0.0111 -0.8135 -0.0064 -0.4687 -0.0199 -0.0114 0.1721 0.1486 0.2574 78. (0.00044) RY*( 3) C 10 s( 3.81%)p18.88( 71.94%)d 6.36( 24.25%) 0.0000 0.0087 0.1481 0.1269 -0.0099 0.8152 -0.0085 0.1164 0.0148 -0.2024 -0.1699 0.2951 -0.1352 -0.2378 0.2274 79. (0.00019) RY*( 4) C 10 s( 0.56%)p64.00( 35.73%)d99.99( 63.72%) 0.0000 -0.0144 0.0570 0.0461 -0.0006 -0.3362 0.0075 -0.2466 -0.0131 0.4281 -0.3264 0.5668 -0.0404 -0.3827 0.2475 80. (0.00008) RY*( 5) C 10 s( 19.28%)p 1.44( 27.73%)d 2.75( 52.99%) 81. (0.00002) RY*( 6) C 10 s( 6.17%)p 1.92( 11.87%)d13.27( 81.96%) 82. (0.00000) RY*( 7) C 10 s( 97.52%)p 0.01( 1.16%)d 0.01( 1.32%) 83. (0.00001) RY*( 8) C 10 s( 23.42%)p 0.55( 12.84%)d 2.72( 63.75%) 84. (0.00000) RY*( 9) C 10 s( 4.26%)p 0.81( 3.43%)d21.69( 92.31%) 85. (0.00000) RY*(10) C 10 s( 3.11%)p 0.58( 1.81%)d30.58( 95.08%) 86. (0.00055) RY*( 1) H 11 s( 96.39%)p 0.04( 3.61%) -0.0014 0.9818 0.1155 0.0310 -0.1478 87. (0.00005) RY*( 2) H 11 s( 1.46%)p67.39( 98.54%) 88. (0.00005) RY*( 3) H 11 s( 2.09%)p46.78( 97.91%) 89. (0.00001) RY*( 4) H 11 s( 0.11%)p99.99( 99.89%) 90. (0.00055) RY*( 1) H 12 s( 96.39%)p 0.04( 3.61%) -0.0014 0.9818 0.1156 0.1122 -0.1009 91. (0.00005) RY*( 2) H 12 s( 2.06%)p47.66( 97.94%) 92. (0.00005) RY*( 3) H 12 s( 1.50%)p65.68( 98.50%) 93. (0.00001) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 94. (0.00193) RY*( 1) H 13 s( 97.92%)p 0.02( 2.08%) -0.0042 0.9895 -0.0235 0.0711 -0.1234 95. (0.00004) RY*( 2) H 13 s( 0.56%)p99.99( 99.44%) 96. (0.00005) RY*( 3) H 13 s( 1.51%)p65.12( 98.49%) 97. (0.00000) RY*( 4) H 13 s( 0.06%)p99.99( 99.94%) 98. (0.02734) BD*( 1) S 1 - C 2 ( 48.79%) 0.6985* S 1 s( 21.08%)p 3.71( 78.29%)d 0.03( 0.64%) 0.0000 -0.0001 -0.4589 0.0117 -0.0009 0.0000 0.3499 0.0213 0.0000 0.4062 -0.0209 0.0000 0.7023 -0.0362 -0.0279 -0.0481 -0.0486 -0.0046 -0.0296 ( 51.21%) -0.7156* C 2 s( 20.75%)p 3.81( 79.10%)d 0.01( 0.14%) -0.0002 -0.4555 -0.0094 0.0038 -0.2777 -0.0115 -0.4230 0.0009 -0.7313 0.0016 -0.0088 -0.0152 -0.0258 0.0051 -0.0201 99. (0.02734) BD*( 1) S 1 - C 6 ( 48.79%) 0.6985* S 1 s( 21.07%)p 3.71( 78.29%)d 0.03( 0.64%) 0.0000 -0.0001 -0.4589 0.0117 -0.0009 0.0000 0.3493 0.0214 0.0000 -0.8116 0.0418 0.0000 0.0002 0.0000 0.0556 0.0000 0.0000 0.0375 0.0431 ( 51.21%) -0.7156* C 6 s( 20.75%)p 3.81( 79.10%)d 0.01( 0.14%) -0.0002 -0.4555 -0.0094 0.0038 -0.2770 -0.0115 0.8451 -0.0018 -0.0003 0.0000 0.0175 0.0000 0.0000 0.0275 0.0185 100. (0.02735) BD*( 1) S 1 - C 10 ( 48.79%) 0.6985* S 1 s( 21.07%)p 3.71( 78.29%)d 0.03( 0.64%) 0.0000 -0.0001 -0.4589 0.0117 -0.0009 0.0000 0.3487 0.0214 0.0000 0.4053 -0.0209 0.0000 -0.7034 0.0362 -0.0277 0.0481 0.0486 -0.0046 -0.0299 ( 51.21%) -0.7156* C 10 s( 20.75%)p 3.81( 79.10%)d 0.01( 0.14%) -0.0002 -0.4555 -0.0094 0.0038 -0.2763 -0.0115 -0.4221 0.0009 0.7324 -0.0015 -0.0087 0.0151 0.0258 0.0051 -0.0202 101. (0.00500) BD*( 1) C 2 - H 3 ( 35.03%) 0.5918* C 2 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 -0.5177 0.0046 -0.0008 -0.2987 0.0066 -0.4234 0.0130 0.6802 0.0087 -0.0106 0.0100 0.0139 0.0043 -0.0044 ( 64.97%) -0.8061* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0062 0.0077 -0.0202 102. (0.00500) BD*( 1) C 2 - H 4 ( 35.03%) 0.5918* C 2 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 0.5177 -0.0046 0.0008 0.2994 -0.0067 -0.8005 -0.0010 0.0275 -0.0156 -0.0139 0.0042 -0.0056 -0.0115 -0.0081 ( 64.97%) -0.8061* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0062 0.0214 0.0034 103. (0.01217) BD*( 1) C 2 - H 5 ( 35.92%) 0.5993* C 2 s( 25.58%)p 2.91( 74.38%)d 0.00( 0.05%) 0.0001 0.5057 -0.0007 0.0010 -0.8621 -0.0050 0.0053 -0.0100 0.0099 -0.0172 -0.0033 -0.0058 0.0012 0.0180 -0.0096 ( 64.08%) -0.8005* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 0.0219 0.0018 0.0032 104. (0.00499) BD*( 1) C 6 - H 7 ( 35.03%) 0.5918* C 6 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 -0.5177 0.0046 -0.0008 -0.2987 0.0066 -0.3767 -0.0141 -0.7071 0.0069 -0.0033 -0.0142 -0.0083 -0.0005 -0.0127 ( 64.97%) -0.8061* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0062 0.0137 0.0168 105. (0.00500) BD*( 1) C 6 - H 8 ( 35.03%) 0.5918* C 6 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 -0.5178 0.0046 -0.0008 -0.3000 0.0066 -0.3767 -0.0140 0.7066 -0.0069 -0.0033 0.0142 0.0083 -0.0005 -0.0127 ( 64.97%) -0.8061* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0062 0.0137 -0.0168 106. (0.01217) BD*( 1) C 6 - H 9 ( 35.92%) 0.5993* C 6 s( 25.58%)p 2.91( 74.38%)d 0.00( 0.05%) 0.0001 0.5057 -0.0007 0.0010 -0.8621 -0.0050 -0.0105 0.0199 -0.0008 0.0000 0.0066 0.0000 0.0000 0.0170 -0.0114 ( 64.08%) -0.8005* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 0.0219 -0.0037 0.0000 107. (0.00500) BD*( 1) C 10 - H 11 ( 35.03%) 0.5918* C 10 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 0.5177 -0.0046 0.0008 0.2992 -0.0066 -0.8006 -0.0010 -0.0270 0.0156 -0.0139 -0.0042 0.0056 -0.0115 -0.0081 ( 64.97%) -0.8061* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0062 0.0214 -0.0035 108. (0.00500) BD*( 1) C 10 - H 12 ( 35.03%) 0.5918* C 10 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0000 -0.5178 0.0046 -0.0008 -0.3001 0.0066 -0.4242 0.0130 -0.6791 -0.0087 -0.0106 -0.0100 -0.0139 0.0043 -0.0043 ( 64.97%) -0.8061* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0062 0.0077 0.0202 109. (0.01217) BD*( 1) C 10 - H 13 ( 35.92%) 0.5993* C 10 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.05%) 0.0001 0.5057 -0.0007 0.0010 -0.8621 -0.0050 0.0053 -0.0099 -0.0082 0.0172 -0.0033 0.0057 -0.0012 0.0181 -0.0096 ( 64.08%) -0.8005* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 0.0219 0.0018 -0.0032 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 2 144.7 234.7 141.2 226.1 6.2 -- -- -- 2. BD ( 1) S 1 - C 6 90.0 109.5 90.0 115.7 6.2 -- -- -- 3. BD ( 1) S 1 - C 10 35.2 234.8 38.7 226.1 6.2 -- -- -- 21. LP ( 1) S 1 -- -- 90.1 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 1.03 0.84 0.026 1. BD ( 1) S 1 - C 2 /100. BD*( 1) S 1 - C 10 1.03 0.84 0.026 1. BD ( 1) S 1 - C 2 /104. BD*( 1) C 6 - H 7 1.15 1.17 0.033 1. BD ( 1) S 1 - C 2 /108. BD*( 1) C 10 - H 12 1.15 1.17 0.033 2. BD ( 1) S 1 - C 6 / 98. BD*( 1) S 1 - C 2 1.03 0.84 0.026 2. BD ( 1) S 1 - C 6 /100. BD*( 1) S 1 - C 10 1.03 0.84 0.026 2. BD ( 1) S 1 - C 6 /102. BD*( 1) C 2 - H 4 1.15 1.17 0.033 2. BD ( 1) S 1 - C 6 /107. BD*( 1) C 10 - H 11 1.15 1.17 0.033 3. BD ( 1) S 1 - C 10 / 98. BD*( 1) S 1 - C 2 1.03 0.84 0.026 3. BD ( 1) S 1 - C 10 / 99. BD*( 1) S 1 - C 6 1.03 0.84 0.026 3. BD ( 1) S 1 - C 10 /101. BD*( 1) C 2 - H 3 1.15 1.17 0.033 3. BD ( 1) S 1 - C 10 /105. BD*( 1) C 6 - H 8 1.15 1.17 0.033 4. BD ( 1) C 2 - H 3 / 24. RY*( 3) S 1 0.70 1.49 0.029 4. BD ( 1) C 2 - H 3 /100. BD*( 1) S 1 - C 10 2.63 0.70 0.038 4. BD ( 1) C 2 - H 3 /102. BD*( 1) C 2 - H 4 0.65 1.03 0.023 4. BD ( 1) C 2 - H 3 /103. BD*( 1) C 2 - H 5 0.55 1.03 0.021 5. BD ( 1) C 2 - H 4 / 99. BD*( 1) S 1 - C 6 2.63 0.70 0.038 5. BD ( 1) C 2 - H 4 /101. BD*( 1) C 2 - H 3 0.65 1.03 0.023 5. BD ( 1) C 2 - H 4 /103. BD*( 1) C 2 - H 5 0.55 1.03 0.021 6. BD ( 1) C 2 - H 5 / 22. RY*( 1) S 1 0.59 0.99 0.022 6. BD ( 1) C 2 - H 5 /101. BD*( 1) C 2 - H 3 0.59 1.03 0.022 6. BD ( 1) C 2 - H 5 /102. BD*( 1) C 2 - H 4 0.59 1.03 0.022 7. BD ( 1) C 6 - H 7 / 23. RY*( 2) S 1 0.67 1.49 0.028 7. BD ( 1) C 6 - H 7 / 98. BD*( 1) S 1 - C 2 2.63 0.70 0.038 7. BD ( 1) C 6 - H 7 /105. BD*( 1) C 6 - H 8 0.66 1.03 0.023 7. BD ( 1) C 6 - H 7 /106. BD*( 1) C 6 - H 9 0.55 1.03 0.021 8. BD ( 1) C 6 - H 8 / 23. RY*( 2) S 1 0.66 1.49 0.028 8. BD ( 1) C 6 - H 8 /100. BD*( 1) S 1 - C 10 2.63 0.70 0.038 8. BD ( 1) C 6 - H 8 /104. BD*( 1) C 6 - H 7 0.65 1.03 0.023 8. BD ( 1) C 6 - H 8 /106. BD*( 1) C 6 - H 9 0.55 1.03 0.021 9. BD ( 1) C 6 - H 9 / 22. RY*( 1) S 1 0.59 0.99 0.022 9. BD ( 1) C 6 - H 9 /104. BD*( 1) C 6 - H 7 0.59 1.03 0.022 9. BD ( 1) C 6 - H 9 /105. BD*( 1) C 6 - H 8 0.59 1.03 0.022 10. BD ( 1) C 10 - H 11 / 99. BD*( 1) S 1 - C 6 2.63 0.70 0.038 10. BD ( 1) C 10 - H 11 /108. BD*( 1) C 10 - H 12 0.65 1.03 0.023 10. BD ( 1) C 10 - H 11 /109. BD*( 1) C 10 - H 13 0.55 1.03 0.021 11. BD ( 1) C 10 - H 12 / 24. RY*( 3) S 1 0.70 1.49 0.029 11. BD ( 1) C 10 - H 12 / 98. BD*( 1) S 1 - C 2 2.63 0.70 0.038 11. BD ( 1) C 10 - H 12 /107. BD*( 1) C 10 - H 11 0.65 1.03 0.023 11. BD ( 1) C 10 - H 12 /109. BD*( 1) C 10 - H 13 0.55 1.03 0.021 12. BD ( 1) C 10 - H 13 / 22. RY*( 1) S 1 0.59 0.99 0.022 12. BD ( 1) C 10 - H 13 /107. BD*( 1) C 10 - H 11 0.59 1.03 0.022 12. BD ( 1) C 10 - H 13 /108. BD*( 1) C 10 - H 12 0.59 1.03 0.022 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.67 10.79 0.076 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.67 10.79 0.076 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.58 10.77 0.071 18. CR ( 1) C 2 / 98. BD*( 1) S 1 - C 2 0.90 10.26 0.087 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.67 10.79 0.076 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.67 10.79 0.076 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.58 10.77 0.071 19. CR ( 1) C 6 / 99. BD*( 1) S 1 - C 6 0.90 10.26 0.087 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.67 10.79 0.076 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.67 10.79 0.076 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.58 10.77 0.071 20. CR ( 1) C 10 /100. BD*( 1) S 1 - C 10 0.90 10.26 0.087 21. LP ( 1) S 1 /103. BD*( 1) C 2 - H 5 3.24 0.96 0.050 21. LP ( 1) S 1 /106. BD*( 1) C 6 - H 9 3.24 0.96 0.050 21. LP ( 1) S 1 /109. BD*( 1) C 10 - H 13 3.24 0.96 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) S 1 - C 2 1.98584 -0.86799 104(v),108(v),100(g),99(g) 2. BD ( 1) S 1 - C 6 1.98584 -0.86799 102(v),107(v),98(g),100(g) 3. BD ( 1) S 1 - C 10 1.98584 -0.86799 105(v),101(v),99(g),98(g) 4. BD ( 1) C 2 - H 3 1.98446 -0.73172 100(v),24(v),102(g),103(g) 5. BD ( 1) C 2 - H 4 1.98446 -0.73173 99(v),101(g),103(g) 6. BD ( 1) C 2 - H 5 1.99397 -0.72802 101(g),102(g),22(v) 7. BD ( 1) C 6 - H 7 1.98446 -0.73173 98(v),23(v),105(g),106(g) 8. BD ( 1) C 6 - H 8 1.98447 -0.73172 100(v),23(v),104(g),106(g) 9. BD ( 1) C 6 - H 9 1.99397 -0.72802 104(g),105(g),22(v) 10. BD ( 1) C 10 - H 11 1.98446 -0.73172 99(v),108(g),109(g) 11. BD ( 1) C 10 - H 12 1.98447 -0.73172 98(v),24(v),107(g),109(g) 12. BD ( 1) C 10 - H 13 1.99397 -0.72802 107(g),108(g),22(v) 13. CR ( 1) S 1 2.00000 -88.22444 14. CR ( 2) S 1 1.99911 -8.92327 15. CR ( 3) S 1 1.99994 -6.17025 16. CR ( 4) S 1 1.99987 -6.17538 17. CR ( 5) S 1 1.99987 -6.17538 18. CR ( 1) C 2 1.99937 -10.29549 98(g),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99937 -10.29549 99(g),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99937 -10.29548 100(g),86(v),90(v),94(v) 21. LP ( 1) S 1 1.96281 -0.66914 109(v),103(v),106(v) 22. RY*( 1) S 1 0.00866 0.26158 23. RY*( 2) S 1 0.00519 0.75767 24. RY*( 3) S 1 0.00519 0.75767 25. RY*( 4) S 1 0.00209 0.76291 26. RY*( 5) S 1 0.00209 0.76291 27. RY*( 6) S 1 0.00089 0.45936 28. RY*( 7) S 1 0.00013 0.20686 29. RY*( 8) S 1 0.00013 0.20686 30. RY*( 9) S 1 0.00000 0.71581 31. RY*( 10) S 1 0.00000 3.67178 32. RY*( 1) C 2 0.00194 0.90724 33. RY*( 2) C 2 0.00105 0.65067 34. RY*( 3) C 2 0.00044 0.85657 35. RY*( 4) C 2 0.00019 1.39971 36. RY*( 5) C 2 0.00008 1.33442 37. RY*( 6) C 2 0.00002 1.65357 38. RY*( 7) C 2 0.00000 4.00463 39. RY*( 8) C 2 0.00001 1.58668 40. RY*( 9) C 2 0.00000 1.99153 41. RY*( 10) C 2 0.00000 2.06384 42. RY*( 1) H 3 0.00055 0.49358 43. RY*( 2) H 3 0.00005 2.07571 44. RY*( 3) H 3 0.00005 2.12901 45. RY*( 4) H 3 0.00001 2.81049 46. RY*( 1) H 4 0.00055 0.49361 47. RY*( 2) H 4 0.00005 2.08806 48. RY*( 3) H 4 0.00005 2.11664 49. RY*( 4) H 4 0.00001 2.81050 50. RY*( 1) H 5 0.00193 0.47117 51. RY*( 2) H 5 0.00004 2.12629 52. RY*( 3) H 5 0.00005 2.11428 53. RY*( 4) H 5 0.00000 2.81355 54. RY*( 1) C 6 0.00194 0.90721 55. RY*( 2) C 6 0.00105 0.65070 56. RY*( 3) C 6 0.00044 0.85679 57. RY*( 4) C 6 0.00019 1.39946 58. RY*( 5) C 6 0.00008 1.33445 59. RY*( 6) C 6 0.00002 1.72628 60. RY*( 7) C 6 0.00000 2.13564 61. RY*( 8) C 6 0.00000 4.01234 62. RY*( 9) C 6 0.00001 1.41671 63. RY*( 10) C 6 0.00000 2.00925 64. RY*( 1) H 7 0.00055 0.49367 65. RY*( 2) H 7 0.00005 2.08313 66. RY*( 3) H 7 0.00005 2.12150 67. RY*( 4) H 7 0.00001 2.81042 68. RY*( 1) H 8 0.00055 0.49352 69. RY*( 2) H 8 0.00005 2.08320 70. RY*( 3) H 8 0.00005 2.12162 71. RY*( 4) H 8 0.00001 2.81055 72. RY*( 1) H 9 0.00193 0.47116 73. RY*( 2) H 9 0.00006 2.10713 74. RY*( 3) H 9 0.00004 2.13343 75. RY*( 4) H 9 0.00000 2.81356 76. RY*( 1) C 10 0.00194 0.90715 77. RY*( 2) C 10 0.00105 0.65067 78. RY*( 3) C 10 0.00044 0.85722 79. RY*( 4) C 10 0.00019 1.39895 80. RY*( 5) C 10 0.00008 1.33451 81. RY*( 6) C 10 0.00002 1.65279 82. RY*( 7) C 10 0.00000 4.00474 83. RY*( 8) C 10 0.00001 1.58674 84. RY*( 9) C 10 0.00000 1.99191 85. RY*( 10) C 10 0.00000 2.06418 86. RY*( 1) H 11 0.00055 0.49361 87. RY*( 2) H 11 0.00005 2.08825 88. RY*( 3) H 11 0.00005 2.11645 89. RY*( 4) H 11 0.00001 2.81049 90. RY*( 1) H 12 0.00055 0.49363 91. RY*( 2) H 12 0.00005 2.07568 92. RY*( 3) H 12 0.00005 2.12904 93. RY*( 4) H 12 0.00001 2.81049 94. RY*( 1) H 13 0.00193 0.47114 95. RY*( 2) H 13 0.00004 2.12630 96. RY*( 3) H 13 0.00005 2.11426 97. RY*( 4) H 13 0.00000 2.81356 98. BD*( 1) S 1 - C 2 0.02734 -0.03180 99. BD*( 1) S 1 - C 6 0.02734 -0.03180 100. BD*( 1) S 1 - C 10 0.02735 -0.03180 101. BD*( 1) C 2 - H 3 0.00500 0.30064 102. BD*( 1) C 2 - H 4 0.00500 0.30063 103. BD*( 1) C 2 - H 5 0.01217 0.29454 104. BD*( 1) C 6 - H 7 0.00499 0.30061 105. BD*( 1) C 6 - H 8 0.00500 0.30065 106. BD*( 1) C 6 - H 9 0.01217 0.29454 107. BD*( 1) C 10 - H 11 0.00500 0.30063 108. BD*( 1) C 10 - H 12 0.00500 0.30064 109. BD*( 1) C 10 - H 13 0.01217 0.29454 ------------------------------- Total Lewis 41.80591 ( 99.5379%) Valence non-Lewis 0.14854 ( 0.3537%) Rydberg non-Lewis 0.04554 ( 0.1084%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-10-1\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\06-Ma r-2014\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[S(CH3) 3]+ Optimisation\\1,1\S,0,1.67213114,0.47540983,0.\C,0,2.26547475,1.31 450215,-1.45336418\H,0,1.90720707,0.81123269,-2.32701408\H,0,1.9104169 6,2.32387473,-1.45238754\H,0,3.33547294,1.31279698,-1.45434206\C,0,2.2 6278563,-1.20373419,-0.00162615\H,0,1.90771286,-1.70757048,0.87300081\ H,0,1.90292002,-1.70756425,-0.87429563\H,0,3.33278024,-1.20544048,-0.0 0456116\C,0,2.26813022,1.31262124,1.45336236\H,0,1.91320039,2.32203889 ,1.45426233\H,0,1.91133102,0.80831181,2.32701351\H,0,3.33812826,1.3107 8032,1.45246128\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.6714665\RM SD=4.140e-09\Dipole=0.4087012,-0.0006441,-0.0003628\Quadrupole=-4.7044 524,2.3522832,2.3521692,0.0113218,0.0067426,-0.0003329\PG=C01 [X(C3H9S 1)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 13:34:02 2014.