Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286508/Gau-4705.inp" -scrdir="/scratch/webmo-13362/286508/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4706. 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: EM64L-G09RevD.01 24-Apr-2013 26-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------- S(CH2Cl)2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 Cl 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 Cl 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.83508 B2 1.80605 B3 1.82594 B4 1.09021 B5 1.09087 B6 1.7951 B7 1.09013 B8 1.09156 A1 98.59683 A2 115.69028 A3 106.64867 A4 111.66001 A5 109.3645 A6 110.33955 A7 110.71814 D1 69.45607 D2 -171.73072 D3 -52.00206 D4 176.74141 D5 -64.64354 D6 58.0487 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.835077 3 6 0 1.785763 0.000000 2.105047 4 17 0 2.654739 1.540799 1.652429 5 1 0 1.940091 -0.150228 3.173776 6 1 0 2.277176 -0.798942 1.548091 7 17 0 -1.690807 -0.096265 -0.595212 8 1 0 0.437737 0.923682 -0.378909 9 1 0 0.540298 -0.866295 -0.386164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.835077 0.000000 3 C 2.760466 1.806054 0.000000 4 Cl 3.486003 3.074908 1.825936 0.000000 5 H 3.722818 2.361914 1.090214 2.384279 0.000000 6 H 2.867128 2.430268 1.090870 2.372304 1.782501 7 Cl 1.795097 2.962162 4.403091 5.159034 5.233699 8 H 1.090126 2.438552 2.973281 3.069571 4.003988 9 H 1.091563 2.444647 2.916810 3.797475 3.891701 6 7 8 9 6 H 0.000000 7 Cl 4.564252 0.000000 8 H 3.172428 2.370185 0.000000 9 H 2.600504 2.369488 1.792927 0.000000 Stoichiometry C2H4Cl2S Framework group C1[X(C2H4Cl2S)] Deg. of freedom 21 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 6 0 -0.972128 -0.433728 0.415771 2 16 0 -0.083837 1.020746 -0.264635 3 6 0 1.535479 0.718858 0.475981 4 17 0 2.450679 -0.718283 -0.180584 5 1 0 2.141494 1.602014 0.272642 6 1 0 1.462979 0.564470 1.553434 7 17 0 -2.695335 -0.365364 -0.082483 8 1 0 -0.544909 -1.356496 0.022887 9 1 0 -0.939121 -0.430701 1.506831 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1309887 0.9625720 0.8694452 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 228 primitive gaussians, 95 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 330.2716620632 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 95 RedAO= T EigKep= 1.18D-02 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=11360829. 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) = -1397.19236405 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0035 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55614-101.54884 -88.90882 -10.29124 -10.28854 Alpha occ. eigenvalues -- -9.47253 -9.46534 -7.97030 -7.23698 -7.22943 Alpha occ. eigenvalues -- -7.22653 -7.22613 -7.21948 -7.21918 -5.93569 Alpha occ. eigenvalues -- -5.93186 -5.92430 -0.88790 -0.86556 -0.78377 Alpha occ. eigenvalues -- -0.69426 -0.62231 -0.49582 -0.48499 -0.46957 Alpha occ. eigenvalues -- -0.43950 -0.41844 -0.36978 -0.32113 -0.31556 Alpha occ. eigenvalues -- -0.31005 -0.30705 -0.25880 Alpha virt. eigenvalues -- -0.01735 -0.00028 0.02296 0.06597 0.08088 Alpha virt. eigenvalues -- 0.10778 0.12289 0.14178 0.31911 0.34001 Alpha virt. eigenvalues -- 0.35397 0.36103 0.38236 0.40368 0.40929 Alpha virt. eigenvalues -- 0.43328 0.45664 0.46429 0.47248 0.49276 Alpha virt. eigenvalues -- 0.50041 0.52258 0.54501 0.58767 0.63643 Alpha virt. eigenvalues -- 0.71400 0.75803 0.78110 0.80563 0.82310 Alpha virt. eigenvalues -- 0.84675 0.84713 0.86366 0.87442 0.87718 Alpha virt. eigenvalues -- 0.89332 0.89444 0.93023 0.94448 0.96361 Alpha virt. eigenvalues -- 0.98156 1.03371 1.04712 1.08187 1.09665 Alpha virt. eigenvalues -- 1.31649 1.37674 1.66405 1.68232 1.71723 Alpha virt. eigenvalues -- 1.75170 2.04662 2.09097 2.14583 2.16737 Alpha virt. eigenvalues -- 2.19207 2.22895 3.85979 4.09822 4.12017 Alpha virt. eigenvalues -- 4.28495 4.29268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55614-101.54884 -88.90882 -10.29124 -10.28854 1 1 C 1S -0.00001 0.00000 -0.00001 -0.00087 0.99303 2 2S 0.00004 0.00000 0.00003 -0.00013 0.04942 3 2PX -0.00007 0.00002 0.00007 -0.00016 -0.00044 4 2PY 0.00000 0.00000 0.00009 0.00000 0.00036 5 2PZ -0.00002 0.00001 -0.00004 -0.00005 -0.00031 6 3S 0.00021 0.00002 0.00030 0.00020 -0.01568 7 3PX 0.00005 -0.00006 -0.00014 0.00070 0.00041 8 3PY 0.00003 -0.00002 -0.00006 -0.00040 -0.00060 9 3PZ -0.00001 -0.00004 0.00001 0.00048 0.00049 10 4XX -0.00005 0.00000 -0.00003 -0.00006 -0.00913 11 4YY -0.00002 0.00000 -0.00004 -0.00008 -0.00898 12 4ZZ -0.00002 0.00000 -0.00003 -0.00006 -0.00890 13 4XY 0.00000 0.00000 -0.00002 0.00001 -0.00009 14 4XZ -0.00001 0.00000 0.00001 0.00000 -0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00002 0.00007 16 2 S 1S 0.00000 0.00000 0.99611 0.00000 0.00000 17 2S 0.00000 0.00000 0.01486 -0.00003 -0.00005 18 2PX 0.00000 0.00000 0.00003 -0.00001 0.00003 19 2PY 0.00000 0.00000 -0.00007 0.00000 0.00001 20 2PZ 0.00000 0.00000 0.00005 0.00000 0.00000 21 3S 0.00006 0.00004 -0.02419 0.00019 0.00008 22 3PX 0.00002 -0.00003 -0.00004 0.00030 -0.00031 23 3PY 0.00002 0.00000 0.00012 -0.00002 -0.00024 24 3PZ -0.00001 -0.00001 -0.00008 0.00009 0.00010 25 4S -0.00012 -0.00008 0.00308 0.00277 0.00302 26 4PX 0.00007 -0.00005 0.00000 0.00137 -0.00037 27 4PY 0.00005 0.00003 -0.00020 -0.00063 -0.00143 28 4PZ -0.00001 0.00001 0.00012 0.00076 0.00080 29 5XX -0.00003 -0.00003 0.00846 -0.00010 -0.00006 30 5YY -0.00002 -0.00001 0.00848 -0.00013 -0.00015 31 5ZZ -0.00001 0.00000 0.00848 -0.00017 -0.00018 32 5XY -0.00002 0.00002 0.00000 0.00000 0.00007 33 5XZ 0.00000 0.00000 0.00000 -0.00002 0.00002 34 5YZ 0.00001 0.00000 0.00000 -0.00002 -0.00001 35 3 C 1S 0.00000 -0.00001 -0.00002 0.99303 0.00081 36 2S 0.00000 0.00002 0.00003 0.04937 -0.00003 37 2PX 0.00000 0.00005 -0.00011 -0.00007 0.00008 38 2PY 0.00000 -0.00005 0.00003 -0.00043 0.00010 39 2PZ 0.00000 -0.00002 -0.00003 -0.00036 0.00000 40 3S -0.00003 0.00018 0.00043 -0.01550 -0.00007 41 3PX 0.00000 -0.00005 0.00011 0.00031 0.00009 42 3PY 0.00000 0.00002 -0.00003 0.00068 -0.00061 43 3PZ 0.00001 0.00001 -0.00006 0.00043 0.00021 44 4XX 0.00000 -0.00002 -0.00008 -0.00906 -0.00008 45 4YY 0.00000 -0.00003 -0.00003 -0.00899 -0.00005 46 4ZZ 0.00000 -0.00002 -0.00005 -0.00892 -0.00006 47 4XY 0.00000 0.00000 0.00001 0.00014 0.00001 48 4XZ 0.00000 0.00000 -0.00002 -0.00002 -0.00002 49 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00001 50 4 Cl 1S 0.00001 0.99600 0.00000 -0.00001 0.00000 51 2S 0.00000 0.01517 0.00001 -0.00002 0.00003 52 2PX 0.00000 -0.00003 0.00000 0.00001 0.00000 53 2PY 0.00000 0.00004 0.00001 -0.00001 0.00000 54 2PZ 0.00000 0.00002 0.00001 0.00000 0.00001 55 3S 0.00000 -0.02103 0.00007 0.00008 0.00009 56 3PX 0.00000 0.00003 0.00001 -0.00013 -0.00002 57 3PY 0.00000 -0.00003 -0.00002 0.00016 -0.00002 58 3PZ 0.00000 -0.00001 -0.00003 0.00006 -0.00005 59 4S 0.00002 0.00160 -0.00030 0.00247 -0.00060 60 4PX -0.00001 -0.00003 0.00015 -0.00082 0.00033 61 4PY 0.00000 0.00002 -0.00013 0.00121 -0.00015 62 4PZ 0.00000 0.00001 0.00002 0.00056 -0.00004 63 5XX 0.00000 0.00755 -0.00002 -0.00011 0.00000 64 5YY 0.00000 0.00755 -0.00001 -0.00014 0.00006 65 5ZZ 0.00000 0.00755 0.00002 -0.00014 0.00006 66 5XY 0.00000 0.00001 0.00004 -0.00002 0.00003 67 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00002 68 5YZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 69 5 H 1S 0.00000 -0.00002 -0.00005 -0.00007 0.00000 70 2S -0.00001 -0.00006 -0.00021 0.00220 0.00044 71 6 H 1S 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 72 2S 0.00001 -0.00008 -0.00016 0.00238 -0.00039 73 7 Cl 1S 0.99600 -0.00001 0.00000 0.00000 -0.00001 74 2S 0.01517 0.00000 0.00001 -0.00003 -0.00002 75 2PX 0.00005 0.00000 0.00001 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 78 3S -0.02103 0.00000 0.00008 -0.00010 0.00012 79 3PX -0.00005 -0.00001 -0.00004 0.00001 0.00017 80 3PY -0.00001 0.00000 0.00001 -0.00002 0.00001 81 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00003 82 4S 0.00160 -0.00004 -0.00031 0.00075 0.00262 83 4PX 0.00004 -0.00002 -0.00017 0.00045 0.00159 84 4PY 0.00001 0.00000 -0.00007 0.00010 -0.00003 85 4PZ 0.00000 -0.00001 0.00000 0.00005 0.00044 86 5XX 0.00755 0.00000 -0.00004 0.00002 -0.00017 87 5YY 0.00756 0.00000 0.00000 -0.00007 -0.00015 88 5ZZ 0.00756 0.00000 0.00001 -0.00007 -0.00016 89 5XY 0.00000 0.00000 -0.00002 0.00002 0.00003 90 5XZ 0.00000 0.00000 0.00000 0.00001 -0.00003 91 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 92 8 H 1S -0.00002 0.00001 -0.00004 -0.00002 -0.00004 93 2S -0.00008 -0.00006 -0.00016 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0.00000 -0.00052 -0.00690 0.21284 95 2S 0.00000 -0.00736 -0.02153 0.09863 0.13425 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.68781 3 2PX 0.56358 4 2PY 0.70430 5 2PZ 0.74234 6 3S 0.73628 7 3PX 0.29067 8 3PY 0.36812 9 3PZ 0.37753 10 4XX 0.00385 11 4YY 0.00602 12 4ZZ 0.01081 13 4XY 0.01020 14 4XZ 0.00680 15 4YZ 0.00526 16 2 S 1S 1.99863 17 2S 1.98841 18 2PX 1.98715 19 2PY 1.98935 20 2PZ 1.99112 21 3S 1.42696 22 3PX 0.81539 23 3PY 1.00315 24 3PZ 1.16621 25 4S 0.46401 26 4PX 0.12186 27 4PY 0.31375 28 4PZ 0.49184 29 5XX 0.01142 30 5YY -0.00400 31 5ZZ -0.01916 32 5XY 0.01759 33 5XZ 0.01597 34 5YZ 0.00922 35 3 C 1S 1.99204 36 2S 0.68739 37 2PX 0.64692 38 2PY 0.64027 39 2PZ 0.71892 40 3S 0.73553 41 3PX 0.33512 42 3PY 0.34694 43 3PZ 0.37151 44 4XX 0.00195 45 4YY 0.00571 46 4ZZ 0.00994 47 4XY 0.01299 48 4XZ 0.00642 49 4YZ 0.00481 50 4 Cl 1S 1.99865 51 2S 1.98796 52 2PX 1.99132 53 2PY 1.99003 54 2PZ 1.99204 55 3S 1.46723 56 3PX 1.21919 57 3PY 1.09228 58 3PZ 1.27652 59 4S 0.53594 60 4PX 0.54837 61 4PY 0.39318 62 4PZ 0.60210 63 5XX -0.01521 64 5YY -0.00344 65 5ZZ -0.01914 66 5XY 0.00855 67 5XZ 0.00248 68 5YZ 0.00503 69 5 H 1S 0.51995 70 2S 0.24482 71 6 H 1S 0.52233 72 2S 0.25579 73 7 Cl 1S 1.99865 74 2S 1.98793 75 2PX 1.98856 76 2PY 1.99252 77 2PZ 1.99230 78 3S 1.46845 79 3PX 0.96506 80 3PY 1.32556 81 3PZ 1.30172 82 4S 0.53206 83 4PX 0.25083 84 4PY 0.63893 85 4PZ 0.61033 86 5XX 0.01180 87 5YY -0.02123 88 5ZZ -0.02006 89 5XY 0.00421 90 5XZ 0.00653 91 5YZ 0.00031 92 8 H 1S 0.52064 93 2S 0.23702 94 9 H 1S 0.52375 95 2S 0.25723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.362360 0.228901 -0.015636 -0.005488 0.002492 -0.006207 2 S 0.228901 15.582794 0.248594 -0.060607 -0.036371 -0.040088 3 C -0.015636 0.248594 5.371329 0.188104 0.368823 0.359498 4 Cl -0.005488 -0.060607 0.188104 17.039156 -0.042558 -0.055357 5 H 0.002492 -0.036371 0.368823 -0.042558 0.497850 -0.025417 6 H -0.006207 -0.040088 0.359498 -0.055357 -0.025417 0.539353 7 Cl 0.221111 -0.043213 0.002471 -0.000043 -0.000050 0.000035 8 H 0.360844 -0.044589 -0.003913 0.010696 0.000001 -0.000927 9 H 0.357206 -0.046534 -0.002811 -0.000815 0.000000 0.007228 7 8 9 1 C 0.221111 0.360844 0.357206 2 S -0.043213 -0.044589 -0.046534 3 C 0.002471 -0.003913 -0.002811 4 Cl -0.000043 0.010696 -0.000815 5 H -0.000050 0.000001 0.000000 6 H 0.000035 -0.000927 0.007228 7 Cl 16.936547 -0.041044 -0.041347 8 H -0.041044 0.512890 -0.036302 9 H -0.041347 -0.036302 0.544351 Mulliken charges: 1 1 C -0.505583 2 S 0.211113 3 C -0.516457 4 Cl -0.073088 5 H 0.235230 6 H 0.221883 7 Cl -0.034467 8 H 0.242344 9 H 0.219025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044213 2 S 0.211113 3 C -0.059345 4 Cl -0.073088 7 Cl -0.034467 Electronic spatial extent (au): = 1185.3624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8962 Y= 0.4326 Z= 1.9647 Tot= 2.2024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3913 YY= -50.4572 ZZ= -50.2336 XY= 4.0101 XZ= 1.0832 YZ= 0.2171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0306 YY= 1.9035 ZZ= 2.1271 XY= 4.0101 XZ= 1.0832 YZ= 0.2171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0470 YYY= -4.2226 ZZZ= 5.2744 XYY= 5.9100 XXY= 8.1722 XXZ= -0.0060 XZZ= 0.1968 YZZ= -1.4535 YYZ= -1.8524 XYZ= 2.1014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1217.7761 YYYY= -223.9189 ZZZZ= -93.2719 XXXY= 6.9508 XXXZ= 8.9863 YYYX= 4.3010 YYYZ= -0.2714 ZZZX= 0.8683 ZZZY= 1.3402 XXYY= -228.9421 XXZZ= -215.6862 YYZZ= -54.9771 XXYZ= 4.1596 YYXZ= -1.8761 ZZXY= 0.4183 N-N= 3.302716620632D+02 E-N=-3.975620829960D+03 KE= 1.392289821954D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.556136 136.907100 2 O -101.548844 136.907090 3 O -88.908822 120.978518 4 O -10.291245 15.886903 5 O -10.288544 15.886688 6 O -9.472528 21.547900 7 O -9.465340 21.547763 8 O -7.970302 18.499027 9 O -7.236979 20.535259 10 O -7.229429 20.536462 11 O -7.226529 20.553979 12 O -7.226133 20.555538 13 O -7.219476 20.553467 14 O -7.219185 20.554867 15 O -5.935692 17.499752 16 O -5.931864 17.510773 17 O -5.924298 17.526181 18 O -0.887904 2.215523 19 O -0.865563 2.528973 20 O -0.783771 2.643945 21 O -0.694256 2.031984 22 O -0.622311 1.985246 23 O -0.495819 1.098531 24 O -0.484985 1.147921 25 O -0.469568 1.567385 26 O -0.439496 1.865780 27 O -0.418439 1.951378 28 O -0.369780 2.015769 29 O -0.321131 2.256019 30 O -0.315563 2.308303 31 O -0.310054 2.258877 32 O -0.307053 2.345848 33 O -0.258797 1.936162 34 V -0.017349 2.075626 35 V -0.000283 2.281502 36 V 0.022961 1.874884 37 V 0.065971 2.025391 38 V 0.080885 1.016919 39 V 0.107777 1.092512 40 V 0.122893 0.987497 41 V 0.141777 1.041739 42 V 0.319111 2.072142 43 V 0.340008 2.229356 44 V 0.353966 2.266155 45 V 0.361030 2.242676 46 V 0.382362 1.934741 47 V 0.403683 2.552064 48 V 0.409289 2.590873 49 V 0.433283 2.322791 50 V 0.456644 2.643239 51 V 0.464291 2.582675 52 V 0.472475 2.490599 53 V 0.492756 2.056498 54 V 0.500405 2.357019 55 V 0.522578 2.196040 56 V 0.545014 2.069239 57 V 0.587667 2.295897 58 V 0.636433 2.330847 59 V 0.714001 2.397856 60 V 0.758025 2.388603 61 V 0.781099 2.320967 62 V 0.805635 2.614476 63 V 0.823103 2.611056 64 V 0.846747 2.439224 65 V 0.847128 2.576288 66 V 0.863663 2.596019 67 V 0.874422 2.606927 68 V 0.877176 2.602330 69 V 0.893320 2.561859 70 V 0.894443 2.632098 71 V 0.930229 2.683937 72 V 0.944480 2.610591 73 V 0.963609 2.567781 74 V 0.981556 2.738477 75 V 1.033708 2.874628 76 V 1.047121 2.880614 77 V 1.081871 2.574051 78 V 1.096647 2.710158 79 V 1.316491 2.464079 80 V 1.376736 2.556168 81 V 1.664054 2.958763 82 V 1.682323 2.981842 83 V 1.717233 3.028368 84 V 1.751698 3.089904 85 V 2.046624 3.857838 86 V 2.090969 3.773199 87 V 2.145834 3.797199 88 V 2.167375 3.834331 89 V 2.192072 3.631325 90 V 2.228954 3.668928 91 V 3.859788 12.264543 92 V 4.098218 11.434414 93 V 4.120170 11.677054 94 V 4.284951 13.994562 95 V 4.292676 13.777021 Total kinetic energy from orbitals= 1.392289821954D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286508/Gau-4706.EIn" output file "/scratch/webmo-13362/286508/Gau-4706.EOu" message file "/scratch/webmo-13362/286508/Gau-4706.EMs" fchk file "/scratch/webmo-13362/286508/Gau-4706.EFC" mat. el file "/scratch/webmo-13362/286508/Gau-4706.EUF" Writing Wrt12E file "/scratch/webmo-13362/286508/Gau-4706.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4560 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: S(CH2Cl)2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.28851 2 C 1 s Val( 2s) 1.21116 -0.35506 3 C 1 s Ryd( 3s) 0.00136 1.21406 4 C 1 s Ryd( 4s) 0.00002 3.98755 5 C 1 px Val( 2p) 0.94440 -0.19126 6 C 1 px Ryd( 3p) 0.00307 0.66846 7 C 1 py Val( 2p) 1.18951 -0.18082 8 C 1 py Ryd( 3p) 0.00195 0.60810 9 C 1 pz Val( 2p) 1.24341 -0.16779 10 C 1 pz Ryd( 3p) 0.00152 0.62149 11 C 1 dxy Ryd( 3d) 0.00180 1.83623 12 C 1 dxz Ryd( 3d) 0.00146 1.70343 13 C 1 dyz Ryd( 3d) 0.00117 1.78758 14 C 1 dx2y2 Ryd( 3d) 0.00217 1.84550 15 C 1 dz2 Ryd( 3d) 0.00205 2.06524 16 S 2 s Cor( 1s) 2.00000 -88.30735 17 S 2 s Cor( 2s) 1.99999 -8.57114 18 S 2 s Val( 3s) 1.69935 -0.55315 19 S 2 s Ryd( 4s) 0.00715 0.49868 20 S 2 s Ryd( 5s) 0.00000 3.91055 21 S 2 px Cor( 2p) 1.99998 -5.93459 22 S 2 px Val( 3p) 0.93025 -0.17479 23 S 2 px Ryd( 4p) 0.00782 0.40352 24 S 2 py Cor( 2p) 1.99999 -5.93043 25 S 2 py Val( 3p) 1.35619 -0.21438 26 S 2 py Ryd( 4p) 0.00368 0.37713 27 S 2 pz Cor( 2p) 1.99999 -5.92671 28 S 2 pz Val( 3p) 1.68009 -0.23569 29 S 2 pz Ryd( 4p) 0.00530 0.37738 30 S 2 dxy Ryd( 3d) 0.00458 0.93951 31 S 2 dxz Ryd( 3d) 0.00434 0.94132 32 S 2 dyz Ryd( 3d) 0.00332 0.91282 33 S 2 dx2y2 Ryd( 3d) 0.00470 0.95526 34 S 2 dz2 Ryd( 3d) 0.00230 0.88360 35 C 3 s Cor( 1s) 1.99999 -10.29121 36 C 3 s Val( 2s) 1.20799 -0.35532 37 C 3 s Ryd( 3s) 0.00102 1.17372 38 C 3 s Ryd( 4s) 0.00002 4.01697 39 C 3 px Val( 2p) 1.10219 -0.19392 40 C 3 px Ryd( 3p) 0.00289 0.63764 41 C 3 py Val( 2p) 1.09135 -0.18346 42 C 3 py Ryd( 3p) 0.00263 0.65605 43 C 3 pz Val( 2p) 1.21273 -0.17439 44 C 3 pz Ryd( 3p) 0.00188 0.61460 45 C 3 dxy Ryd( 3d) 0.00215 1.91441 46 C 3 dxz Ryd( 3d) 0.00154 1.75195 47 C 3 dyz Ryd( 3d) 0.00112 1.71012 48 C 3 dx2y2 Ryd( 3d) 0.00167 1.78625 49 C 3 dz2 Ryd( 3d) 0.00207 2.06827 50 Cl 4 s Cor( 1s) 2.00000 -101.43068 51 Cl 4 s Cor( 2s) 2.00000 -9.58320 52 Cl 4 s Val( 3s) 1.87447 -0.73456 53 Cl 4 s Ryd( 4s) 0.00297 0.55364 54 Cl 4 s Ryd( 5s) 0.00000 4.23209 55 Cl 4 px Cor( 2p) 1.99999 -7.22203 56 Cl 4 px Val( 3p) 1.78147 -0.30689 57 Cl 4 px Ryd( 4p) 0.00231 0.50227 58 Cl 4 py Cor( 2p) 1.99999 -7.22550 59 Cl 4 py Val( 3p) 1.52278 -0.28813 60 Cl 4 py Ryd( 4p) 0.00315 0.46858 61 Cl 4 pz Cor( 2p) 2.00000 -7.22047 62 Cl 4 pz Val( 3p) 1.88537 -0.31109 63 Cl 4 pz Ryd( 4p) 0.00190 0.47540 64 Cl 4 dxy Ryd( 3d) 0.00290 1.01199 65 Cl 4 dxz Ryd( 3d) 0.00086 0.91932 66 Cl 4 dyz Ryd( 3d) 0.00174 0.96798 67 Cl 4 dx2y2 Ryd( 3d) 0.00143 0.94980 68 Cl 4 dz2 Ryd( 3d) 0.00103 0.91857 69 H 5 s Val( 1s) 0.71892 0.08268 70 H 5 s Ryd( 2s) 0.00155 0.57662 71 H 6 s Val( 1s) 0.73784 0.07184 72 H 6 s Ryd( 2s) 0.00302 0.59047 73 Cl 7 s Cor( 1s) 2.00000 -101.46775 74 Cl 7 s Cor( 2s) 2.00000 -9.56060 75 Cl 7 s Val( 3s) 1.86077 -0.73450 76 Cl 7 s Ryd( 4s) 0.00294 0.56905 77 Cl 7 s Ryd( 5s) 0.00000 4.23084 78 Cl 7 px Cor( 2p) 1.99999 -7.23621 79 Cl 7 px Val( 3p) 1.26849 -0.27622 80 Cl 7 px Ryd( 4p) 0.00364 0.46646 81 Cl 7 py Cor( 2p) 2.00000 -7.22636 82 Cl 7 py Val( 3p) 1.96707 -0.32160 83 Cl 7 py Ryd( 4p) 0.00202 0.48808 84 Cl 7 pz Cor( 2p) 2.00000 -7.22699 85 Cl 7 pz Val( 3p) 1.91788 -0.31743 86 Cl 7 pz Ryd( 4p) 0.00208 0.47350 87 Cl 7 dxy Ryd( 3d) 0.00143 0.92846 88 Cl 7 dxz Ryd( 3d) 0.00222 0.97571 89 Cl 7 dyz Ryd( 3d) 0.00011 0.87557 90 Cl 7 dx2y2 Ryd( 3d) 0.00396 1.05130 91 Cl 7 dz2 Ryd( 3d) 0.00131 0.92257 92 H 8 s Val( 1s) 0.72864 0.08789 93 H 8 s Ryd( 2s) 0.00340 0.59944 94 H 9 s Val( 1s) 0.74200 0.07310 95 H 9 s Ryd( 2s) 0.00302 0.59347 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.60504 1.99999 4.58848 0.01656 6.60504 S 2 0.29095 9.99996 5.66589 0.04320 15.70905 C 3 -0.63125 1.99999 4.61427 0.01699 6.63125 Cl 4 -0.08238 9.99998 7.06409 0.01830 17.08238 H 5 0.27953 0.00000 0.71892 0.00155 0.72047 H 6 0.25914 0.00000 0.73784 0.00302 0.74086 Cl 7 -0.03390 9.99998 7.01421 0.01971 17.03390 H 8 0.26796 0.00000 0.72864 0.00340 0.73204 H 9 0.25498 0.00000 0.74200 0.00302 0.74502 ==================================================================== * Total * 0.00000 33.99992 31.87434 0.12575 66.00000 Natural Population --------------------------------------------------------- Core 33.99992 ( 99.9998% of 34) Valence 31.87434 ( 99.6073% of 32) Natural Minimal Basis 65.87425 ( 99.8095% of 66) Natural Rydberg Basis 0.12575 ( 0.1905% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.21)2p( 3.38)3p( 0.01)3d( 0.01) S 2 [core]3s( 1.70)3p( 3.97)4s( 0.01)3d( 0.02)4p( 0.02) C 3 [core]2s( 1.21)2p( 3.41)3p( 0.01)3d( 0.01) Cl 4 [core]3s( 1.87)3p( 5.19)3d( 0.01)4p( 0.01) H 5 1s( 0.72) H 6 1s( 0.74) Cl 7 [core]3s( 1.86)3p( 5.15)3d( 0.01)4p( 0.01) H 8 1s( 0.73) H 9 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 65.63979 0.36021 17 8 0 8 1 0 2 2 1.89 65.69754 0.30246 17 8 0 8 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 33.99992 (100.000% of 34) Valence Lewis 31.69762 ( 99.055% of 32) ================== ============================= Total Lewis 65.69754 ( 99.542% of 66) ----------------------------------------------------- Valence non-Lewis 0.24584 ( 0.372% of 66) Rydberg non-Lewis 0.05662 ( 0.086% of 66) ================== ============================= Total non-Lewis 0.30246 ( 0.458% of 66) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 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 2. (2.00000) CR ( 1) S 2 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 3. (1.99999) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99998) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 4) S 2 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 6. (1.99999) CR ( 5) S 2 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 7. (1.99999) CR ( 1) C 3 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 8. (2.00000) CR ( 1)Cl 4 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 9. (2.00000) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 4)Cl 4 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 12. (2.00000) CR ( 5)Cl 4 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 13. (2.00000) CR ( 1)Cl 7 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. (2.00000) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 4)Cl 7 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. (2.00000) CR ( 5)Cl 7 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. (1.98459) LP ( 1) S 2 s( 70.23%)p 0.42( 29.75%)d 0.00( 0.02%) 0.0000 0.0000 0.8378 0.0197 0.0002 0.0000 -0.1315 0.0015 0.0000 0.3044 -0.0004 0.0000 -0.4330 -0.0079 0.0025 -0.0060 0.0121 0.0017 -0.0009 19. (1.89282) LP ( 2) S 2 s( 1.82%)p53.77( 98.13%)d 0.03( 0.05%) 0.0000 0.0000 0.1350 0.0057 0.0001 0.0000 -0.2672 -0.0102 0.0000 0.5844 0.0231 0.0000 0.7526 0.0369 0.0104 0.0033 -0.0006 0.0051 0.0180 20. (1.99639) LP ( 1)Cl 4 s( 83.64%)p 0.20( 16.35%)d 0.00( 0.01%) 0.0000 0.0000 0.9145 0.0099 0.0001 0.0000 0.0741 -0.0080 0.0000 -0.3052 0.0092 0.0000 -0.2544 0.0029 0.0046 0.0027 -0.0051 0.0035 0.0009 21. (1.98254) LP ( 2)Cl 4 s( 0.22%)p99.99( 99.76%)d 0.08( 0.02%) 0.0000 0.0000 0.0470 0.0028 0.0000 0.0000 -0.3129 -0.0065 0.0000 -0.5681 -0.0081 0.0000 0.7594 0.0122 0.0016 -0.0072 0.0046 0.0083 0.0065 22. (1.96738) LP ( 3)Cl 4 s( 2.20%)p44.35( 97.77%)d 0.01( 0.02%) 0.0000 0.0000 0.1485 -0.0014 0.0002 0.0000 0.8221 0.0121 0.0000 0.2276 0.0048 0.0000 0.4999 0.0073 0.0075 0.0017 0.0073 -0.0088 0.0060 23. (1.99629) LP ( 1)Cl 7 s( 84.33%)p 0.19( 15.66%)d 0.00( 0.01%) 0.0000 0.0000 0.9182 0.0111 0.0000 0.0000 -0.3525 0.0122 0.0000 0.1017 0.0005 0.0000 -0.1479 0.0032 0.0021 -0.0048 0.0002 -0.0070 0.0030 24. (1.98122) LP ( 2)Cl 7 s( 0.01%)p99.99( 99.97%)d 1.90( 0.02%) 0.0000 0.0000 0.0105 -0.0004 0.0000 0.0000 0.2069 0.0035 0.0000 -0.5520 -0.0093 0.0000 -0.8074 -0.0134 -0.0077 -0.0105 -0.0023 0.0030 -0.0052 25. (1.96303) LP ( 3)Cl 7 s( 0.85%)p99.99( 99.13%)d 0.03( 0.03%) 0.0000 0.0000 0.0920 -0.0007 0.0002 0.0000 -0.2136 -0.0030 0.0000 -0.8268 -0.0136 0.0000 0.5117 0.0085 -0.0130 0.0071 -0.0044 -0.0041 0.0044 26. (1.98825) BD ( 1) C 1- S 2 ( 54.86%) 0.7407* C 1 s( 23.60%)p 3.23( 76.27%)d 0.01( 0.14%) 0.0000 0.4857 0.0090 0.0014 0.3957 -0.0160 0.7032 -0.0044 -0.3336 -0.0024 0.0227 -0.0103 -0.0205 -0.0145 -0.0104 ( 45.14%) 0.6719* S 2 s( 13.73%)p 6.23( 85.51%)d 0.06( 0.76%) 0.0000 0.0000 0.3672 -0.0500 -0.0005 0.0000 -0.4583 0.0559 0.0000 -0.7266 0.0332 0.0000 0.3360 -0.0043 0.0515 -0.0273 -0.0488 -0.0365 -0.0213 27. (1.99281) BD ( 1) C 1-Cl 7 ( 45.70%) 0.6760* C 1 s( 18.94%)p 4.27( 80.83%)d 0.01( 0.23%) 0.0000 0.4350 -0.0128 0.0027 -0.8579 -0.0085 0.0588 -0.0041 -0.2622 0.0008 -0.0069 0.0238 -0.0030 0.0366 -0.0173 ( 54.30%) 0.7369*Cl 7 s( 15.01%)p 5.63( 84.46%)d 0.04( 0.53%) 0.0000 0.0000 0.3843 -0.0492 0.0000 0.0000 0.8817 -0.0536 0.0000 -0.0297 0.0053 0.0000 0.2513 -0.0175 -0.0025 0.0329 -0.0013 0.0586 -0.0288 28. (1.99547) BD ( 1) C 1- H 8 ( 64.32%) 0.8020* C 1 s( 28.93%)p 2.45( 70.98%)d 0.00( 0.09%) 0.0000 0.5378 -0.0002 -0.0013 0.3230 -0.0034 -0.7070 -0.0088 -0.3249 0.0028 -0.0153 -0.0077 0.0179 -0.0141 -0.0081 ( 35.68%) 0.5974* H 8 s(100.00%) 1.0000 0.0091 29. (1.99575) BD ( 1) C 1- H 9 ( 63.64%) 0.7977* C 1 s( 28.51%)p 2.50( 71.40%)d 0.00( 0.09%) 0.0000 0.5340 -0.0005 -0.0015 0.0139 -0.0055 0.0243 -0.0080 0.8444 0.0061 0.0008 -0.0003 0.0026 0.0009 0.0299 ( 36.36%) 0.6030* H 9 s(100.00%) 1.0000 0.0085 30. (1.98331) BD ( 1) S 2- C 3 ( 44.55%) 0.6675* S 2 s( 14.66%)p 5.77( 84.54%)d 0.05( 0.79%) 0.0000 0.0000 0.3793 -0.0525 0.0000 0.0000 0.8262 -0.0652 0.0000 -0.1711 -0.0160 0.0000 0.3590 -0.0089 -0.0361 0.0578 -0.0176 0.0513 -0.0188 ( 55.45%) 0.7446* C 3 s( 25.38%)p 2.93( 74.48%)d 0.01( 0.14%) 0.0000 0.5038 0.0044 0.0009 -0.7710 0.0074 0.0604 0.0160 -0.3826 -0.0048 -0.0054 0.0252 -0.0040 0.0259 -0.0084 31. (1.99495) BD ( 1) C 3-Cl 4 ( 44.97%) 0.6706* C 3 s( 18.43%)p 4.41( 81.37%)d 0.01( 0.20%) 0.0000 0.4293 -0.0032 0.0031 0.4052 0.0133 -0.7178 -0.0070 -0.3660 -0.0040 -0.0290 -0.0141 0.0242 -0.0157 -0.0130 ( 55.03%) 0.7418*Cl 4 s( 14.11%)p 6.05( 85.41%)d 0.03( 0.48%) 0.0000 0.0000 0.3727 -0.0468 -0.0005 0.0000 -0.4670 0.0259 0.0000 0.7251 -0.0442 0.0000 0.3273 -0.0203 -0.0481 -0.0219 0.0329 -0.0203 -0.0221 32. (1.98859) BD ( 1) C 3- H 5 ( 64.35%) 0.8022* C 3 s( 27.58%)p 2.62( 72.32%)d 0.00( 0.09%) 0.0000 0.5252 -0.0041 -0.0011 0.4836 0.0032 0.6767 -0.0006 -0.1772 0.0066 0.0221 -0.0061 -0.0117 -0.0105 -0.0128 ( 35.65%) 0.5971* H 5 s(100.00%) 1.0000 0.0044 33. (1.99424) BD ( 1) C 3- H 6 ( 63.81%) 0.7988* C 3 s( 28.57%)p 2.50( 71.34%)d 0.00( 0.09%) 0.0000 0.5345 0.0016 -0.0015 -0.0735 0.0101 -0.1452 0.0068 0.8287 0.0101 0.0016 -0.0047 -0.0094 0.0006 0.0282 ( 36.19%) 0.6016* H 6 s(100.00%) 1.0000 0.0084 ---------------- non-Lewis ---------------------------------------------------- 34. (0.03106) BD*( 1) C 1- S 2 ( 45.14%) 0.6719* C 1 s( 23.60%)p 3.23( 76.27%)d 0.01( 0.14%) 0.0000 0.4857 0.0090 0.0014 0.3957 -0.0160 0.7032 -0.0044 -0.3336 -0.0024 0.0227 -0.0103 -0.0205 -0.0145 -0.0104 ( 54.86%) -0.7407* S 2 s( 13.73%)p 6.23( 85.51%)d 0.06( 0.76%) 0.0000 0.0000 0.3672 -0.0500 -0.0005 0.0000 -0.4583 0.0559 0.0000 -0.7266 0.0332 0.0000 0.3360 -0.0043 0.0515 -0.0273 -0.0488 -0.0365 -0.0213 35. (0.01332) BD*( 1) C 1-Cl 7 ( 54.30%) 0.7369* C 1 s( 18.94%)p 4.27( 80.83%)d 0.01( 0.23%) 0.0000 0.4350 -0.0128 0.0027 -0.8579 -0.0085 0.0588 -0.0041 -0.2622 0.0008 -0.0069 0.0238 -0.0030 0.0366 -0.0173 ( 45.70%) -0.6760*Cl 7 s( 15.01%)p 5.63( 84.46%)d 0.04( 0.53%) 0.0000 0.0000 0.3843 -0.0492 0.0000 0.0000 0.8817 -0.0536 0.0000 -0.0297 0.0053 0.0000 0.2513 -0.0175 -0.0025 0.0329 -0.0013 0.0586 -0.0288 36. (0.02567) BD*( 1) C 1- H 8 ( 35.68%) 0.5974* C 1 s( 28.93%)p 2.45( 70.98%)d 0.00( 0.09%) 0.0000 -0.5378 0.0002 0.0013 -0.3230 0.0034 0.7070 0.0088 0.3249 -0.0028 0.0153 0.0077 -0.0179 0.0141 0.0081 ( 64.32%) -0.8020* H 8 s(100.00%) -1.0000 -0.0091 37. (0.02553) BD*( 1) C 1- H 9 ( 36.36%) 0.6030* C 1 s( 28.51%)p 2.50( 71.40%)d 0.00( 0.09%) 0.0000 -0.5340 0.0005 0.0015 -0.0139 0.0055 -0.0243 0.0080 -0.8444 -0.0061 -0.0008 0.0003 -0.0026 -0.0009 -0.0299 ( 63.64%) -0.7977* H 9 s(100.00%) -1.0000 -0.0085 38. (0.03801) BD*( 1) S 2- C 3 ( 55.45%) 0.7446* S 2 s( 14.66%)p 5.77( 84.54%)d 0.05( 0.79%) 0.0000 0.0000 -0.3793 0.0525 0.0000 0.0000 -0.8262 0.0652 0.0000 0.1711 0.0160 0.0000 -0.3590 0.0089 0.0361 -0.0578 0.0176 -0.0513 0.0188 ( 44.55%) -0.6675* C 3 s( 25.38%)p 2.93( 74.48%)d 0.01( 0.14%) 0.0000 -0.5038 -0.0044 -0.0009 0.7710 -0.0074 -0.0604 -0.0160 0.3826 0.0048 0.0054 -0.0252 0.0040 -0.0259 0.0084 39. (0.07166) BD*( 1) C 3-Cl 4 ( 55.03%) 0.7418* C 3 s( 18.43%)p 4.41( 81.37%)d 0.01( 0.20%) 0.0000 0.4293 -0.0032 0.0031 0.4052 0.0133 -0.7178 -0.0070 -0.3660 -0.0040 -0.0290 -0.0141 0.0242 -0.0157 -0.0130 ( 44.97%) -0.6706*Cl 4 s( 14.11%)p 6.05( 85.41%)d 0.03( 0.48%) 0.0000 0.0000 0.3727 -0.0468 -0.0005 0.0000 -0.4670 0.0259 0.0000 0.7251 -0.0442 0.0000 0.3273 -0.0203 -0.0481 -0.0219 0.0329 -0.0203 -0.0221 40. (0.01536) BD*( 1) C 3- H 5 ( 35.65%) 0.5971* C 3 s( 27.58%)p 2.62( 72.32%)d 0.00( 0.09%) 0.0000 -0.5252 0.0041 0.0011 -0.4836 -0.0032 -0.6767 0.0006 0.1772 -0.0066 -0.0221 0.0061 0.0117 0.0105 0.0128 ( 64.35%) -0.8022* H 5 s(100.00%) -1.0000 -0.0044 41. (0.02524) BD*( 1) C 3- H 6 ( 36.19%) 0.6016* C 3 s( 28.57%)p 2.50( 71.34%)d 0.00( 0.09%) 0.0000 -0.5345 -0.0016 0.0015 0.0735 -0.0101 0.1452 -0.0068 -0.8287 -0.0101 -0.0016 0.0047 0.0094 -0.0006 -0.0282 ( 63.81%) -0.7988* H 6 s(100.00%) -1.0000 -0.0084 42. (0.00327) RY ( 1) C 1 s( 9.48%)p 7.09( 67.20%)d 2.46( 23.32%) 0.0000 -0.0161 0.3063 -0.0266 -0.0121 -0.5906 0.0003 -0.5163 -0.0062 0.2376 -0.3175 0.0764 -0.1437 -0.2535 0.2041 43. (0.00239) RY ( 2) C 1 s( 0.10%)p99.99( 78.31%)d99.99( 21.60%) 0.0000 0.0038 0.0240 0.0194 0.0017 0.6757 0.0207 -0.5697 0.0029 -0.0384 -0.4021 0.0471 0.0920 -0.1036 -0.1813 44. (0.00214) RY ( 3) C 1 s( 0.22%)p99.99( 70.15%)d99.99( 29.62%) 0.0000 -0.0033 0.0425 -0.0207 -0.0119 -0.2966 -0.0030 -0.1373 0.0189 -0.7709 -0.0304 -0.3236 0.0796 -0.1316 -0.4085 45. (0.00132) RY ( 4) C 1 s( 60.37%)p 0.13( 7.94%)d 0.52( 31.69%) 0.0000 0.0068 0.7761 0.0368 -0.0338 0.2618 -0.0148 0.0718 -0.0008 0.0657 0.3907 -0.2813 -0.1082 -0.2710 0.0017 46. (0.00094) RY ( 5) C 1 s( 0.06%)p 9.65( 0.58%)d99.99( 99.36%) 0.0000 0.0006 0.0217 0.0114 0.0046 0.0437 -0.0022 0.0141 -0.0058 0.0604 -0.3252 -0.6753 -0.3789 0.5085 0.1724 47. (0.00023) RY ( 6) C 1 s( 21.65%)p 1.30( 28.21%)d 2.32( 50.15%) 0.0000 0.0078 0.4620 -0.0542 0.0154 0.0309 0.0126 0.4535 -0.0021 -0.2739 -0.5632 0.3762 0.0792 0.1637 0.0986 48. (0.00003) RY ( 7) C 1 s( 10.65%)p 1.42( 15.08%)d 6.98( 74.28%) 49. (0.00001) RY ( 8) C 1 s( 6.51%)p 2.76( 18.00%)d11.59( 75.48%) 50. (0.00000) RY ( 9) C 1 s( 13.60%)p 1.07( 14.52%)d 5.28( 71.87%) 51. (0.00000) RY (10) C 1 s( 77.38%)p 0.01( 0.53%)d 0.29( 22.09%) 52. (0.00447) RY ( 1) S 2 s( 14.00%)p 4.35( 60.86%)d 1.80( 25.14%) 0.0000 0.0000 0.0121 0.3739 -0.0082 0.0000 0.0038 0.1882 0.0000 -0.0077 -0.3758 0.0000 0.0391 -0.6560 -0.0808 0.0654 -0.1783 -0.0865 0.4486 53. (0.00395) RY ( 2) S 2 s( 26.84%)p 1.08( 28.91%)d 1.65( 44.25%) 0.0000 0.0000 0.0156 0.5178 -0.0105 0.0000 0.0039 -0.3435 0.0000 -0.0436 0.3506 0.0000 0.0091 0.2148 -0.4454 0.0204 -0.0865 -0.4735 0.1094 54. (0.00163) RY ( 3) S 2 s( 15.54%)p 3.79( 58.96%)d 1.64( 25.50%) 0.0000 0.0000 0.0173 0.3927 -0.0301 0.0000 0.0900 0.5801 0.0000 -0.0049 -0.2165 0.0000 0.0205 0.4445 0.3480 0.0206 0.1821 -0.3149 -0.0342 55. (0.00099) RY ( 4) S 2 s( 3.07%)p12.31( 37.79%)d19.25( 59.13%) 0.0000 0.0000 0.0036 0.1752 -0.0024 0.0000 0.0174 -0.4715 0.0000 -0.0030 -0.3897 0.0000 0.0108 0.0577 0.3337 -0.6519 -0.1887 -0.0641 -0.1238 56. (0.00082) RY ( 5) S 2 s( 0.01%)p99.99( 24.41%)d99.99( 75.57%) 0.0000 0.0000 -0.0065 0.0066 0.0070 0.0000 -0.0328 -0.4512 0.0000 -0.0065 -0.0743 0.0000 -0.0048 -0.1840 0.4926 0.5904 0.2364 -0.3106 -0.1101 57. (0.00040) RY ( 6) S 2 s( 9.09%)p 4.29( 39.02%)d 5.71( 51.89%) 0.0000 0.0000 0.0114 0.2979 0.0448 0.0000 -0.0917 -0.2082 0.0000 -0.0652 -0.5117 0.0000 0.0163 0.2686 -0.3475 0.2730 0.2692 0.4913 -0.0988 58. (0.00010) RY ( 7) S 2 s( 20.86%)p 0.65( 13.47%)d 3.15( 65.67%) 0.0000 0.0000 -0.0109 0.4561 -0.0226 0.0000 0.0071 0.0154 0.0000 -0.0013 0.3662 0.0000 -0.0157 0.0066 0.3538 0.1899 -0.4831 0.4953 -0.1293 59. (0.00008) RY ( 8) S 2 s( 4.38%)p 4.81( 21.08%)d17.00( 74.53%) 60. (0.00001) RY ( 9) S 2 s( 9.39%)p 1.81( 16.99%)d 7.84( 73.63%) 61. (0.00000) RY (10) S 2 s( 96.37%)p 0.01( 0.57%)d 0.03( 3.07%) 62. (0.00359) RY ( 1) C 3 s( 0.92%)p78.61( 72.54%)d28.75( 26.53%) 0.0000 0.0015 0.0953 -0.0119 0.0195 -0.4572 -0.0240 0.6415 -0.0161 0.3220 0.3457 0.2683 -0.0793 0.0302 0.2581 63. (0.00316) RY ( 2) C 3 s( 7.40%)p 9.38( 69.44%)d 3.13( 23.16%) 0.0000 -0.0121 0.2709 -0.0212 -0.0075 0.6958 0.0035 0.0246 -0.0157 0.4576 0.1597 0.0512 0.1432 -0.2941 0.3106 64. (0.00241) RY ( 3) C 3 s( 9.60%)p 6.77( 65.06%)d 2.64( 25.33%) 0.0000 -0.0086 0.3098 -0.0005 0.0118 0.2984 0.0051 0.5619 0.0144 -0.4955 -0.2277 0.1969 -0.1754 -0.2163 -0.2919 65. (0.00124) RY ( 4) C 3 s( 35.19%)p 0.24( 8.28%)d 1.61( 56.53%) 0.0000 -0.0007 0.5922 0.0346 0.0166 -0.1216 0.0169 -0.0196 -0.0020 0.2589 -0.5930 -0.0928 -0.0303 0.4346 0.1239 66. (0.00062) RY ( 5) C 3 s( 0.50%)p25.09( 12.50%)d99.99( 87.00%) 0.0000 0.0012 0.0675 0.0208 -0.0267 -0.1293 0.0157 0.3208 0.0065 0.0665 0.0070 -0.7212 0.5151 -0.2040 -0.2068 67. (0.00025) RY ( 6) C 3 s( 2.39%)p12.68( 30.37%)d28.08( 67.23%) 0.0000 0.0013 0.0300 0.1518 -0.0187 -0.2321 -0.0022 -0.1539 0.0109 0.4750 -0.2120 0.1302 -0.2637 -0.5467 -0.4920 68. (0.00003) RY ( 7) C 3 s( 32.68%)p 1.09( 35.66%)d 0.97( 31.67%) 69. (0.00003) RY ( 8) C 3 s( 17.28%)p 0.19( 3.24%)d 4.60( 79.48%) 70. (0.00000) RY ( 9) C 3 s( 0.96%)p 1.07( 1.03%)d99.99( 98.00%) 71. (0.00000) RY (10) C 3 s( 93.10%)p 0.03( 2.37%)d 0.05( 4.53%) 72. (0.00254) RY ( 1)Cl 4 s( 19.79%)p 2.57( 50.94%)d 1.48( 29.26%) 0.0000 0.0000 0.0115 0.4440 -0.0259 0.0000 -0.0269 -0.6228 0.0000 0.0479 0.2597 0.0000 0.0213 -0.2251 0.3986 -0.0266 0.1662 -0.2000 0.2557 73. (0.00202) RY ( 2)Cl 4 s( 0.13%)p99.99( 57.89%)d99.99( 41.98%) 0.0000 0.0000 0.0005 0.0361 -0.0027 0.0000 -0.0004 -0.3463 0.0000 0.0061 -0.4198 0.0000 -0.0005 0.5317 0.0787 0.3029 -0.2068 -0.4303 -0.3065 74. (0.00137) RY ( 3)Cl 4 s( 16.13%)p 3.68( 59.31%)d 1.52( 24.56%) 0.0000 0.0000 0.0143 0.4006 -0.0257 0.0000 -0.0352 0.1368 0.0000 0.0559 0.5591 0.0000 0.0243 0.5068 0.0474 0.0666 -0.3715 0.3043 -0.0911 75. (0.00006) RY ( 4)Cl 4 s( 15.09%)p 1.91( 28.86%)d 3.71( 56.05%) 76. (0.00002) RY ( 5)Cl 4 s( 0.57%)p29.76( 16.99%)d99.99( 82.44%) 77. (0.00002) RY ( 6)Cl 4 s( 10.92%)p 1.03( 11.22%)d 7.13( 77.86%) 78. (0.00001) RY ( 7)Cl 4 s( 2.31%)p 9.93( 22.95%)d32.32( 74.74%) 79. (0.00000) RY ( 8)Cl 4 s( 35.45%)p 1.33( 47.00%)d 0.49( 17.54%) 80. (0.00000) RY ( 9)Cl 4 s( 2.68%)p 1.71( 4.59%)d34.65( 92.74%) 81. (0.00000) RY (10)Cl 4 s( 96.73%)p 0.01( 0.95%)d 0.02( 2.31%) 82. (0.00156) RY ( 1) H 5 s(100.00%) -0.0044 1.0000 83. (0.00307) RY ( 1) H 6 s(100.00%) -0.0084 1.0000 84. (0.00251) RY ( 1)Cl 7 s( 1.27%)p46.54( 58.88%)d31.50( 39.86%) 0.0000 0.0000 0.0024 0.1123 -0.0067 0.0000 0.0103 0.1659 0.0000 -0.0028 0.7143 0.0000 0.0034 -0.2258 -0.5739 0.1481 -0.1302 -0.1236 0.1227 85. (0.00230) RY ( 2)Cl 7 s( 0.05%)p99.99( 56.68%)d99.99( 43.27%) 0.0000 0.0000 0.0006 0.0222 -0.0020 0.0000 0.0014 0.2013 0.0000 0.0012 -0.2590 0.0000 0.0032 -0.6777 0.2293 0.5042 0.0244 -0.1260 0.3307 86. (0.00035) RY ( 3)Cl 7 s( 32.00%)p 1.42( 45.43%)d 0.71( 22.57%) 0.0000 0.0000 0.0203 0.5653 -0.0050 0.0000 0.0924 0.6288 0.0000 -0.0080 -0.0199 0.0000 0.0277 0.2216 0.1998 -0.2715 0.0494 -0.2751 0.1842 87. (0.00007) RY ( 4)Cl 7 s( 0.03%)p99.99( 15.83%)d99.99( 84.14%) 88. (0.00004) RY ( 5)Cl 7 s( 16.04%)p 0.08( 1.29%)d 5.16( 82.68%) 89. (0.00001) RY ( 6)Cl 7 s( 32.92%)p 0.89( 29.34%)d 1.15( 37.75%) 90. (0.00000) RY ( 7)Cl 7 s( 13.48%)p 2.07( 27.86%)d 4.35( 58.66%) 91. (0.00000) RY ( 8)Cl 7 s( 12.07%)p 2.17( 26.23%)d 5.11( 61.70%) 92. (0.00000) RY ( 9)Cl 7 s( 2.90%)p11.76( 34.16%)d21.67( 62.93%) 93. (0.00000) RY (10)Cl 7 s( 89.05%)p 0.06( 5.09%)d 0.07( 5.86%) 94. (0.00346) RY ( 1) H 8 s(100.00%) -0.0091 1.0000 95. (0.00307) RY ( 1) H 9 s(100.00%) -0.0085 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 18. LP ( 1) S 2 -- -- 146.2 112.5 -- -- -- -- 19. LP ( 2) S 2 -- -- 37.4 113.5 -- -- -- -- 21. LP ( 2)Cl 4 -- -- 39.5 238.7 -- -- -- -- 22. LP ( 3)Cl 4 -- -- 58.4 17.8 -- -- -- -- 24. LP ( 2)Cl 7 -- -- 143.1 293.3 -- -- -- -- 25. LP ( 3)Cl 7 -- -- 58.3 258.1 -- -- -- -- 26. BD ( 1) C 1- S 2 111.8 58.6 112.7 61.1 2.5 -- -- -- 27. BD ( 1) C 1-Cl 7 106.1 177.7 106.7 176.5 1.3 -- -- -- 28. BD ( 1) C 1- H 8 111.1 294.8 112.3 294.2 1.3 -- -- -- 29. BD ( 1) C 1- H 9 1.7 5.2 1.3 58.0 1.4 -- -- -- 30. BD ( 1) S 2- C 3 65.8 349.4 67.0 347.9 1.9 116.4 173.4 4.2 31. BD ( 1) C 3-Cl 4 111.1 302.5 113.3 300.5 2.9 -- -- -- 32. BD ( 1) C 3- H 5 100.7 55.5 101.6 54.6 1.3 -- -- -- 33. BD ( 1) C 3- H 6 9.0 244.8 10.3 245.9 1.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 18. LP ( 1) S 2 37. BD*( 1) C 1- H 9 0.88 0.94 0.026 18. LP ( 1) S 2 39. BD*( 1) C 3-Cl 4 0.51 0.58 0.015 18. LP ( 1) S 2 41. BD*( 1) C 3- H 6 1.20 0.94 0.030 19. LP ( 2) S 2 36. BD*( 1) C 1- H 8 3.96 0.70 0.047 19. LP ( 2) S 2 37. BD*( 1) C 1- H 9 2.92 0.69 0.040 19. LP ( 2) S 2 39. BD*( 1) C 3-Cl 4 12.44 0.33 0.057 19. LP ( 2) S 2 41. BD*( 1) C 3- H 6 2.50 0.69 0.037 19. LP ( 2) S 2 46. RY ( 5) C 1 0.62 1.89 0.031 19. LP ( 2) S 2 62. RY ( 1) C 3 0.83 1.11 0.027 20. LP ( 1)Cl 4 62. RY ( 1) C 3 0.68 1.54 0.029 21. LP ( 2)Cl 4 40. BD*( 1) C 3- H 5 2.20 0.75 0.036 21. LP ( 2)Cl 4 41. BD*( 1) C 3- H 6 2.51 0.75 0.039 21. LP ( 2)Cl 4 64. RY ( 3) C 3 0.77 1.29 0.028 22. LP ( 3)Cl 4 38. BD*( 1) S 2- C 3 5.74 0.46 0.046 22. LP ( 3)Cl 4 40. BD*( 1) C 3- H 5 0.97 0.76 0.024 22. LP ( 3)Cl 4 63. RY ( 2) C 3 0.70 1.23 0.026 23. LP ( 1)Cl 7 43. RY ( 2) C 1 0.51 1.59 0.025 24. LP ( 2)Cl 7 36. BD*( 1) C 1- H 8 2.87 0.76 0.042 24. LP ( 2)Cl 7 37. BD*( 1) C 1- H 9 2.72 0.75 0.040 25. LP ( 3)Cl 7 34. BD*( 1) C 1- S 2 5.40 0.44 0.044 25. LP ( 3)Cl 7 36. BD*( 1) C 1- H 8 0.65 0.77 0.020 25. LP ( 3)Cl 7 37. BD*( 1) C 1- H 9 0.92 0.75 0.023 25. LP ( 3)Cl 7 38. BD*( 1) S 2- C 3 1.24 0.46 0.021 25. LP ( 3)Cl 7 42. RY ( 1) C 1 0.54 1.31 0.024 26. BD ( 1) C 1- S 2 38. BD*( 1) S 2- C 3 0.57 0.69 0.018 26. BD ( 1) C 1- S 2 40. BD*( 1) C 3- H 5 1.19 0.99 0.031 26. BD ( 1) C 1- S 2 64. RY ( 3) C 3 0.70 1.52 0.029 26. BD ( 1) C 1- S 2 84. RY ( 1)Cl 7 1.01 1.15 0.030 27. BD ( 1) C 1-Cl 7 38. BD*( 1) S 2- C 3 1.08 0.74 0.025 27. BD ( 1) C 1-Cl 7 53. RY ( 2) S 2 0.69 1.15 0.025 28. BD ( 1) C 1- H 8 85. RY ( 2)Cl 7 0.54 1.15 0.022 29. BD ( 1) C 1- H 9 52. RY ( 1) S 2 0.51 1.01 0.020 29. BD ( 1) C 1- H 9 85. RY ( 2)Cl 7 0.82 1.15 0.027 30. BD ( 1) S 2- C 3 35. BD*( 1) C 1-Cl 7 2.25 0.66 0.034 30. BD ( 1) S 2- C 3 42. RY ( 1) C 1 0.67 1.55 0.029 30. BD ( 1) S 2- C 3 72. RY ( 1)Cl 4 0.65 1.15 0.024 32. BD ( 1) C 3- H 5 34. BD*( 1) C 1- S 2 1.54 0.66 0.029 32. BD ( 1) C 3- H 5 53. RY ( 2) S 2 0.63 1.09 0.023 32. BD ( 1) C 3- H 5 73. RY ( 2)Cl 4 0.62 1.16 0.024 33. BD ( 1) C 3- H 6 52. RY ( 1) S 2 0.51 1.01 0.020 33. BD ( 1) C 3- H 6 73. RY ( 2)Cl 4 0.55 1.16 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H4SCl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.28851 2. CR ( 1) S 2 2.00000 -88.30735 3. CR ( 2) S 2 1.99999 -8.57114 4. CR ( 3) S 2 1.99998 -5.93459 5. CR ( 4) S 2 1.99999 -5.93043 6. CR ( 5) S 2 1.99999 -5.92671 7. CR ( 1) C 3 1.99999 -10.29121 8. CR ( 1)Cl 4 2.00000 -101.43068 9. CR ( 2)Cl 4 2.00000 -9.58320 10. CR ( 3)Cl 4 1.99999 -7.22203 11. CR ( 4)Cl 4 1.99999 -7.22550 12. CR ( 5)Cl 4 2.00000 -7.22047 13. CR ( 1)Cl 7 2.00000 -101.46775 14. CR ( 2)Cl 7 2.00000 -9.56060 15. CR ( 3)Cl 7 1.99999 -7.23621 16. CR ( 4)Cl 7 2.00000 -7.22636 17. CR ( 5)Cl 7 2.00000 -7.22699 18. LP ( 1) S 2 1.98459 -0.51250 41(v),37(v),39(v) 19. LP ( 2) S 2 1.89282 -0.26095 39(v),36(v),37(v),41(v) 62(v),46(v) 20. LP ( 1)Cl 4 1.99639 -0.69198 62(v) 21. LP ( 2)Cl 4 1.98254 -0.31948 41(v),40(v),64(v) 22. LP ( 3)Cl 4 1.96738 -0.32770 38(v),40(v),63(v) 23. LP ( 1)Cl 7 1.99629 -0.69871 43(v) 24. LP ( 2)Cl 7 1.98122 -0.32162 36(v),37(v) 25. LP ( 3)Cl 7 1.96303 -0.32579 34(v),38(r),37(v),36(v) 42(v) 26. BD ( 1) C 1- S 2 1.98825 -0.55403 40(v),84(v),64(v),38(g) 27. BD ( 1) C 1-Cl 7 1.99281 -0.60681 38(v),53(v) 28. BD ( 1) C 1- H 8 1.99547 -0.54334 85(v) 29. BD ( 1) C 1- H 9 1.99575 -0.54629 85(v),52(v) 30. BD ( 1) S 2- C 3 1.98331 -0.56852 35(v),42(v),72(v) 31. BD ( 1) C 3-Cl 4 1.99495 -0.58868 32. BD ( 1) C 3- H 5 1.98859 -0.54677 34(v),53(v),73(v) 33. BD ( 1) C 3- H 6 1.99424 -0.54887 73(v),52(v) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- S 2 0.03106 0.11611 35. BD*( 1) C 1-Cl 7 0.01332 0.08866 36. BD*( 1) C 1- H 8 0.02567 0.44150 37. BD*( 1) C 1- H 9 0.02553 0.42893 38. BD*( 1) S 2- C 3 0.03801 0.13565 39. BD*( 1) C 3-Cl 4 0.07166 0.06764 40. BD*( 1) C 3- H 5 0.01536 0.43467 41. BD*( 1) C 3- H 6 0.02524 0.42712 42. RY ( 1) C 1 0.00327 0.98129 43. RY ( 2) C 1 0.00239 0.89400 44. RY ( 3) C 1 0.00214 0.98915 45. RY ( 4) C 1 0.00132 1.31049 46. RY ( 5) C 1 0.00094 1.62644 47. RY ( 6) C 1 0.00023 1.41935 48. RY ( 7) C 1 0.00003 1.71539 49. RY ( 8) C 1 0.00001 1.76774 50. RY ( 9) C 1 0.00000 2.04376 51. RY (10) C 1 0.00000 3.57202 52. RY ( 1) S 2 0.00447 0.45950 53. RY ( 2) S 2 0.00395 0.54660 54. RY ( 3) S 2 0.00163 0.51025 55. RY ( 4) S 2 0.00099 0.82400 56. RY ( 5) S 2 0.00082 0.75082 57. RY ( 6) S 2 0.00040 0.68793 58. RY ( 7) S 2 0.00010 0.89879 59. RY ( 8) S 2 0.00008 0.80302 60. RY ( 9) S 2 0.00001 0.88134 61. RY (10) S 2 0.00000 3.79236 62. RY ( 1) C 3 0.00359 0.84987 63. RY ( 2) C 3 0.00316 0.89964 64. RY ( 3) C 3 0.00241 0.96807 65. RY ( 4) C 3 0.00124 1.54463 66. RY ( 5) C 3 0.00062 1.73350 67. RY ( 6) C 3 0.00025 1.56740 68. RY ( 7) C 3 0.00003 1.41338 69. RY ( 8) C 3 0.00003 1.84644 70. RY ( 9) C 3 0.00000 1.76280 71. RY (10) C 3 0.00000 3.72538 72. RY ( 1)Cl 4 0.00254 0.58449 73. RY ( 2)Cl 4 0.00202 0.61322 74. RY ( 3)Cl 4 0.00137 0.52291 75. RY ( 4)Cl 4 0.00006 0.82374 76. RY ( 5)Cl 4 0.00002 0.96559 77. RY ( 6)Cl 4 0.00002 0.99828 78. RY ( 7)Cl 4 0.00001 0.87536 79. RY ( 8)Cl 4 0.00000 0.52961 80. RY ( 9)Cl 4 0.00000 0.93767 81. RY (10)Cl 4 0.00000 4.13331 82. RY ( 1) H 5 0.00156 0.57397 83. RY ( 1) H 6 0.00307 0.58542 84. RY ( 1)Cl 7 0.00251 0.60092 85. RY ( 2)Cl 7 0.00230 0.60691 86. RY ( 3)Cl 7 0.00035 0.52842 87. RY ( 4)Cl 7 0.00007 0.83731 88. RY ( 5)Cl 7 0.00004 1.11529 89. RY ( 6)Cl 7 0.00001 0.69297 90. RY ( 7)Cl 7 0.00000 0.79234 91. RY ( 8)Cl 7 0.00000 1.10878 92. RY ( 9)Cl 7 0.00000 0.83339 93. RY (10)Cl 7 0.00000 3.84778 94. RY ( 1) H 8 0.00346 0.59400 95. RY ( 1) H 9 0.00307 0.58840 ------------------------------- Total Lewis 65.69754 ( 99.5417%) Valence non-Lewis 0.24584 ( 0.3725%) Rydberg non-Lewis 0.05662 ( 0.0858%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 4 3 7 3 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1523872 words of 99960709 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 14 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.30246, f(w)=0.88420 converged after 47 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.30246 0.01641 0.88420 0.91329 0.91329 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. S 1 2 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 4. Cl 0 0 1 3 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 7. Cl 1 0 0 0 0 0 3 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 87.07 2 3.65 S 2- C 3, ( C 3-Cl 4), ( S 2), Cl 4 3 1.48 ( S 2- C 3), C 3-Cl 4, S 2, (Cl 4) 4 1.31 ( C 1- S 2), C 1-Cl 7, S 2, (Cl 7) 5 0.87 C 1- S 2, ( C 1- H 8), ( S 2), H 8 6 0.86 C 1- S 2, ( C 1- H 9), ( S 2), H 9 7 0.75 C 1- S 2, ( C 1-Cl 7), ( S 2- C 3), Cl 7 8 0.74 S 2- C 3, ( C 3- H 6), ( S 2), H 6 9 0.56 C 3-Cl 4, ( C 3- H 6), (Cl 4), H 6 10 0.54 ( C 1- S 2), S 2- C 3, ( C 3- H 5), H 5 11 0.45 C 1-Cl 7, ( C 1- H 9), (Cl 7), H 9 12 0.45 C 1-Cl 7, ( C 1- H 8), (Cl 7), H 8 13 0.41 ( C 1- S 2), S 2- C 3, ( C 3- H 5), C 1 14 0.27 C 3-Cl 4, ( C 3- H 5), (Cl 4), H 5 15 0.21 C 1- S 2, ( C 1-Cl 7), ( S 2- C 3), C 3 16 0.19 ( S 2- C 3), S 2-Cl 7, C 3, (Cl 7) 17 0.19 ( S 2- C 3), C 3-Cl 7, S 2, (Cl 7) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0041 1.0042 0.0000 0.0000 0.0000 0.0000 1.0126 0.9868 0.9869 c --- 0.8825 0.0000 0.0000 0.0000 0.0000 0.9055 0.7043 0.7177 i --- 0.1217 0.0000 0.0000 0.0000 0.0000 0.1071 0.2825 0.2692 2. S t 1.0042 1.9686 1.0253 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 c 0.8825 --- 0.8673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1217 --- 0.1580 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 3. C t 0.0000 1.0253 0.0040 0.9866 0.9878 0.9869 0.0019 0.0000 0.0000 c 0.0000 0.8673 --- 0.8667 0.7044 0.7143 0.0000 0.0000 0.0000 i 0.0000 0.1580 --- 0.1198 0.2834 0.2726 0.0019 0.0000 0.0000 4. Cl t 0.0000 0.0000 0.9866 3.0134 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8667 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1198 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9878 0.0000 0.0081 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7044 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2834 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9869 0.0000 0.0000 0.0131 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7143 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2726 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. Cl t 1.0126 0.0019 0.0019 0.0000 0.0000 0.0000 2.9815 0.0000 0.0000 c 0.9055 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1071 0.0019 0.0019 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.0000 c 0.7043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 c 0.7177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9905 3.2100 0.7805 2. S 2.0314 1.7498 0.2816 3. C 3.9885 3.1528 0.8358 4. Cl 0.9866 0.8667 0.1198 5. H 0.9878 0.7044 0.2834 6. H 0.9869 0.7143 0.2726 7. Cl 1.0164 0.9055 0.1109 8. H 0.9868 0.7043 0.2825 9. H 0.9869 0.7177 0.2692 $NRTSTR STR ! Wgt = 87.07% LONE 2 2 4 3 7 3 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END $END Maximum scratch memory used by NBO was 1859165 words (14.18 MB) Maximum scratch memory used by G09NBO was 54259 words (0.41 MB) Read Unf file /scratch/webmo-13362/286508/Gau-4706.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title S(CH2Cl)2 NAtoms= 9 NBasis= 95 NBsUse= 95 ICharg= 0 Multip= 1 NE= 66 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -1397.19236405 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C2H4Cl2S1\ZDANOVSKAIA\26-Aug-2 018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\S(CH2Cl)2\\0,1\C\S,1,1.835077067\C,2,1.806054465,1,98.59682888\Cl ,3,1.825936169,2,115.6902843,1,69.45606661,0\H,3,1.090213675,2,106.648 6668,1,-171.7307166,0\H,3,1.090869636,2,111.6600089,1,-52.00205732,0\C l,1,1.795096947,2,109.3645049,3,176.7414096,0\H,1,1.090125638,2,110.33 9547,3,-64.64353689,0\H,1,1.091563353,2,110.7181435,3,58.04869602,0\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-1397.192364\RMSD=3.684e-09\Dipol e=0.6086619,-0.6164115,0.018986\Quadrupole=-2.4614848,0.1534073,2.3080 776,-3.0448217,-0.2441933,-1.1269427\PG=C01 [X(C2H4Cl2S1)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 26 17:09:25 2018.