Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385462/Gau-84033.inp" -scrdir="/scratch/webmo-1704971/385462/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 84034. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------------- C2H2Cl2 trans-1,2-dichloroethylene ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 1.3212 B2 1.74202 B3 1.07977 B4 1.07977 B5 1.74202 A1 121.58122 A2 124.16829 A3 124.16829 A4 121.58122 D1 180. D2 0. D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.321200 3 17 0 1.484024 0.000000 2.233507 4 1 0 -0.893395 0.000000 1.927628 5 1 0 0.893395 0.000000 -0.606428 6 17 0 -1.484024 0.000000 -0.912307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321200 0.000000 3 Cl 2.681582 1.742020 0.000000 4 H 2.124595 1.079773 2.397015 0.000000 5 H 1.079773 2.124595 2.900703 3.100654 0.000000 6 Cl 1.742020 2.681582 4.324981 2.900703 2.397015 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365585 0.550218 -0.000000 2 6 0 0.365585 -0.550218 0.000000 3 17 0 -0.365585 -2.131364 -0.000000 4 1 0 1.445305 -0.560899 0.000000 5 1 0 -1.445305 0.560899 0.000000 6 17 0 0.365585 2.131364 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3808354 1.5180884 1.4761096 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.7548044492 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 136 RedAO= T EigKep= 5.92D-05 NBF= 49 19 19 49 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 19 49 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=58975786. 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. SCF Done: E(RB3LYP) = -997.865770027 A.U. after 11 cycles NFock= 11 Conv=0.70D-09 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.57352-101.57352 -10.25249 -10.25155 -9.48732 Alpha occ. eigenvalues -- -9.48731 -7.25203 -7.25203 -7.24223 -7.24223 Alpha occ. eigenvalues -- -7.24183 -7.24183 -0.90883 -0.87291 -0.74694 Alpha occ. eigenvalues -- -0.60535 -0.50011 -0.49418 -0.41780 -0.40374 Alpha occ. eigenvalues -- -0.35847 -0.33529 -0.33188 -0.26740 Alpha virt. eigenvalues -- -0.03692 -0.01996 0.00537 0.02235 0.02297 Alpha virt. eigenvalues -- 0.03992 0.05434 0.07703 0.08124 0.08749 Alpha virt. eigenvalues -- 0.09925 0.10022 0.10039 0.11189 0.12256 Alpha virt. eigenvalues -- 0.14873 0.15334 0.17023 0.19123 0.22952 Alpha virt. eigenvalues -- 0.23442 0.27945 0.35792 0.36395 0.39069 Alpha virt. eigenvalues -- 0.40665 0.41844 0.42654 0.42717 0.43175 Alpha virt. eigenvalues -- 0.44190 0.44933 0.45545 0.45947 0.46686 Alpha virt. eigenvalues -- 0.50593 0.51324 0.55490 0.56509 0.57282 Alpha virt. eigenvalues -- 0.61721 0.66766 0.72278 0.72428 0.72726 Alpha virt. eigenvalues -- 0.75501 0.75611 0.83983 0.84150 0.85575 Alpha virt. eigenvalues -- 0.89354 1.05486 1.10897 1.15356 1.16438 Alpha virt. eigenvalues -- 1.17743 1.24432 1.38093 1.40556 1.47285 Alpha virt. eigenvalues -- 1.68132 1.89378 2.01812 2.02822 2.21117 Alpha virt. eigenvalues -- 2.23021 2.27536 2.30728 2.33066 2.33898 Alpha virt. eigenvalues -- 2.36088 2.36639 2.38049 2.40402 2.42140 Alpha virt. eigenvalues -- 2.46629 2.47572 2.51474 2.54556 2.58523 Alpha virt. eigenvalues -- 2.61320 2.68179 2.73324 2.82368 2.82577 Alpha virt. eigenvalues -- 2.89951 3.03981 3.04310 3.22442 3.22932 Alpha virt. eigenvalues -- 3.25094 3.39116 3.40444 3.46472 3.57315 Alpha virt. eigenvalues -- 3.61781 3.61972 3.82723 4.03154 4.68559 Alpha virt. eigenvalues -- 9.77231 9.78578 23.56426 24.03343 25.78193 Alpha virt. eigenvalues -- 25.86445 25.96007 25.99101 27.04908 27.07617 Alpha virt. eigenvalues -- 215.77072 215.77756 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -101.57352-101.57352 -10.25249 -10.25155 -9.48732 1 1 C 1S -0.00000 0.00000 0.39798 0.39813 0.00003 2 2S 0.00001 -0.00000 0.32777 0.32748 0.00011 3 2PX -0.00001 0.00001 0.00071 -0.00011 -0.00009 4 2PY -0.00002 0.00000 0.00039 0.00147 -0.00035 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00004 -0.00003 0.01375 0.01468 -0.00067 7 3PX -0.00001 -0.00005 -0.00226 0.00195 -0.00016 8 3PY 0.00007 0.00005 -0.00002 -0.00544 0.00109 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00019 0.00025 -0.00629 0.00121 -0.00359 11 4PX -0.00005 0.00032 -0.00116 0.00111 -0.00092 12 4PY -0.00013 0.00027 0.00047 -0.00470 -0.00269 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00157 -0.00090 0.00143 0.01536 0.03322 15 5PX 0.00031 -0.00005 0.00351 0.00301 0.00651 16 5PY 0.00055 -0.00032 -0.00013 -0.00294 0.01152 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00001 0.00000 -0.00054 -0.00088 0.00012 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 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0.00000 0.00009 -0.00000 0.00000 134 14D-1 0.00000 -0.00000 -0.00000 0.00056 0.00000 135 14D+2 0.00000 0.00000 0.00000 0.00000 0.00060 136 14D-2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 132 133 134 135 131 13D-2 0.00085 132 14D 0 -0.00000 0.00131 133 14D+1 -0.00000 0.00000 0.00046 134 14D-1 0.00000 -0.00000 -0.00000 0.00294 135 14D+2 -0.00000 0.00000 0.00000 0.00000 0.00250 136 14D-2 0.00062 -0.00000 -0.00000 0.00000 -0.00000 136 136 14D-2 0.00226 Gross orbital populations: 1 1 1 C 1S 1.10340 2 2S 0.88539 3 2PX 0.23694 4 2PY 0.20022 5 2PZ 0.19409 6 3S 0.78395 7 3PX 0.50404 8 3PY 0.46612 9 3PZ 0.46171 10 4S 0.40486 11 4PX 0.18110 12 4PY 0.09985 13 4PZ 0.35369 14 5S 0.05663 15 5PX 0.04695 16 5PY 0.06807 17 5PZ 0.01512 18 6D 0 0.00158 19 6D+1 0.00078 20 6D-1 0.00259 21 6D+2 0.00533 22 6D-2 0.00526 23 7D 0 0.00233 24 7D+1 0.00613 25 7D-1 0.03348 26 7D+2 0.05783 27 7D-2 0.02679 28 2 C 1S 1.10340 29 2S 0.88539 30 2PX 0.23694 31 2PY 0.20022 32 2PZ 0.19409 33 3S 0.78395 34 3PX 0.50404 35 3PY 0.46612 36 3PZ 0.46171 37 4S 0.40486 38 4PX 0.18110 39 4PY 0.09985 40 4PZ 0.35369 41 5S 0.05663 42 5PX 0.04695 43 5PY 0.06807 44 5PZ 0.01512 45 6D 0 0.00158 46 6D+1 0.00078 47 6D-1 0.00259 48 6D+2 0.00533 49 6D-2 0.00526 50 7D 0 0.00233 51 7D+1 0.00613 52 7D-1 0.03348 53 7D+2 0.05783 54 7D-2 0.02679 55 3 Cl 1S 0.77727 56 2S 1.18772 57 3S 0.89240 58 4S 1.09073 59 5S 1.01447 60 6S 1.04154 61 7S -0.16544 62 7PX -0.03679 63 7PY -0.01155 64 7PZ -0.02746 65 8PX 1.54426 66 8PY 1.55147 67 8PZ 1.54314 68 9PX 0.42702 69 9PY 0.41382 70 9PZ 0.42923 71 10PX 0.38729 72 10PY 0.31079 73 10PZ 0.39663 74 11PX 1.00911 75 11PY 0.80102 76 11PZ 1.05827 77 12PX 0.47308 78 12PY 0.26218 79 12PZ 0.50614 80 13D 0 0.00126 81 13D+1 0.00027 82 13D-1 0.00167 83 13D+2 0.00226 84 13D-2 0.00267 85 14D 0 0.00688 86 14D+1 0.00234 87 14D-1 0.01575 88 14D+2 0.01387 89 14D-2 0.01433 90 4 H 1S 0.27702 91 2S 0.50928 92 3S 0.04208 93 4PX 0.01966 94 4PY 0.00365 95 4PZ 0.00642 96 5 H 1S 0.27702 97 2S 0.50928 98 3S 0.04208 99 4PX 0.01966 100 4PY 0.00365 101 4PZ 0.00642 102 6 Cl 1S 0.77727 103 2S 1.18772 104 3S 0.89240 105 4S 1.09073 106 5S 1.01447 107 6S 1.04154 108 7S -0.16544 109 7PX -0.03679 110 7PY -0.01155 111 7PZ -0.02746 112 8PX 1.54426 113 8PY 1.55147 114 8PZ 1.54314 115 9PX 0.42702 116 9PY 0.41382 117 9PZ 0.42923 118 10PX 0.38729 119 10PY 0.31079 120 10PZ 0.39663 121 11PX 1.00911 122 11PY 0.80102 123 11PZ 1.05827 124 12PX 0.47308 125 12PY 0.26218 126 12PZ 0.50614 127 13D 0 0.00126 128 13D+1 0.00027 129 13D-1 0.00167 130 13D+2 0.00226 131 13D-2 0.00267 132 14D 0 0.00688 133 14D+1 0.00234 134 14D-1 0.01575 135 14D+2 0.01387 136 14D-2 0.01433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064822 0.495939 -0.051939 -0.075145 0.421373 0.349201 2 C 0.495939 5.064822 0.349201 0.421373 -0.075145 -0.051939 3 Cl -0.051939 0.349201 16.674330 -0.041840 0.002642 0.005247 4 H -0.075145 0.421373 -0.041840 0.545601 0.005476 0.002642 5 H 0.421373 -0.075145 0.002642 0.005476 0.545601 -0.041840 6 Cl 0.349201 -0.051939 0.005247 0.002642 -0.041840 16.674330 Mulliken charges: 1 1 C -0.204251 2 C -0.204251 3 Cl 0.062358 4 H 0.141893 5 H 0.141893 6 Cl 0.062358 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062358 2 C -0.062358 3 Cl 0.062358 6 Cl 0.062358 Electronic spatial extent (au): = 688.0623 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7725 YY= -39.7751 ZZ= -38.9854 XY= -0.9232 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0718 YY= -1.9308 ZZ= -1.1411 XY= -0.9232 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.8713 YYYY= -726.7032 ZZZZ= -45.8561 XXXY= -53.2047 XXXZ= 0.0000 YYYX= -30.9680 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -137.4235 XXZZ= -22.7743 YYZZ= -137.6277 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -17.0683 N-N= 1.747548044492D+02 E-N=-2.716844644201D+03 KE= 9.953401479212D+02 Symmetry AG KE= 4.527325714057D+02 Symmetry BG KE= 4.557779926078D+01 Symmetry AU KE= 4.823509852532D+01 Symmetry BU KE= 4.487946787294D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -101.573522 137.005525 2 (AG)--O -101.573522 137.005534 3 (AG)--O -10.252493 15.954366 4 (BU)--O -10.251551 15.960355 5 (BU)--O -9.487317 21.497143 6 (AG)--O -9.487311 21.497182 7 (BU)--O -7.252033 20.534241 8 (AG)--O -7.252033 20.533920 9 (AU)--O -7.242228 20.551341 10 (BG)--O -7.242228 20.551303 11 (BU)--O -7.241828 20.551864 12 (AG)--O -7.241828 20.551912 13 (AG)--O -0.908827 2.383168 14 (BU)--O -0.872912 2.918236 15 (AG)--O -0.746943 2.538912 16 (BU)--O -0.605346 1.549709 17 (BU)--O -0.500108 1.975007 18 (AG)--O -0.494183 1.565150 19 (AG)--O -0.417800 2.011961 20 (AU)--O -0.403739 1.589257 21 (BG)--O -0.358470 2.237596 22 (BU)--O -0.335291 2.405260 23 (AG)--O -0.331881 2.324181 24 (AU)--O -0.267397 1.976951 25 (BG)--V -0.036915 1.339568 26 (BU)--V -0.019957 2.006918 27 (AG)--V 0.005365 0.545070 28 (AG)--V 0.022346 0.898884 29 (BU)--V 0.022974 0.377333 30 (BU)--V 0.039923 0.719204 31 (AU)--V 0.054339 0.298309 32 (AG)--V 0.077029 0.288085 33 (AG)--V 0.081242 0.356300 34 (BG)--V 0.087489 0.356581 35 (BU)--V 0.099246 0.526826 36 (AG)--V 0.100221 0.993272 37 (BG)--V 0.100393 0.460889 38 (BU)--V 0.111888 0.410016 39 (AU)--V 0.122556 0.320231 40 (BU)--V 0.148732 0.383277 41 (AG)--V 0.153340 0.514182 42 (BU)--V 0.170233 0.807453 43 (AG)--V 0.191233 0.746957 44 (AG)--V 0.229523 0.932679 45 (BU)--V 0.234418 0.620245 46 (BU)--V 0.279452 1.191291 47 (BU)--V 0.357917 1.162527 48 (AG)--V 0.363953 1.197286 49 (BG)--V 0.390693 1.379430 50 (AU)--V 0.406649 1.469608 51 (AG)--V 0.418436 1.730044 52 (BU)--V 0.426544 1.607833 53 (AG)--V 0.427175 1.497873 54 (AU)--V 0.431747 1.514805 55 (BG)--V 0.441904 1.597927 56 (AG)--V 0.449330 1.576844 57 (BU)--V 0.455446 1.603955 58 (AU)--V 0.459466 1.639783 59 (BG)--V 0.466865 1.676315 60 (BU)--V 0.505933 1.885783 61 (AG)--V 0.513245 1.539995 62 (BU)--V 0.554905 1.455163 63 (BG)--V 0.565092 1.569136 64 (AU)--V 0.572823 1.470651 65 (BU)--V 0.617206 1.775361 66 (AG)--V 0.667660 2.054867 67 (BU)--V 0.722778 2.044197 68 (AG)--V 0.724277 2.148970 69 (AU)--V 0.727259 1.512009 70 (AG)--V 0.755014 1.775860 71 (BU)--V 0.756105 2.213383 72 (AG)--V 0.839830 2.222699 73 (BG)--V 0.841504 1.729489 74 (BU)--V 0.855753 2.358422 75 (AG)--V 0.893541 2.273677 76 (AU)--V 1.054860 1.987326 77 (BU)--V 1.108969 3.634009 78 (BU)--V 1.153561 2.698355 79 (BG)--V 1.164383 1.837822 80 (AG)--V 1.177428 2.983151 81 (AG)--V 1.244318 2.808012 82 (BU)--V 1.380933 3.091185 83 (BU)--V 1.405556 2.721852 84 (AG)--V 1.472849 2.760583 85 (BG)--V 1.681323 2.395028 86 (AU)--V 1.893778 2.975466 87 (BU)--V 2.018122 3.795262 88 (AG)--V 2.028217 3.937883 89 (BU)--V 2.211174 5.617591 90 (BG)--V 2.230210 8.455878 91 (AU)--V 2.275359 8.098985 92 (AG)--V 2.307281 7.117775 93 (BU)--V 2.330659 7.453941 94 (AU)--V 2.338980 5.564355 95 (BG)--V 2.360877 5.516978 96 (AG)--V 2.366391 6.014087 97 (BU)--V 2.380491 5.512390 98 (AG)--V 2.404022 6.774554 99 (BU)--V 2.421397 5.219579 100 (BG)--V 2.466294 5.582764 101 (AU)--V 2.475721 5.599316 102 (BU)--V 2.514740 5.320452 103 (AG)--V 2.545559 5.605281 104 (AG)--V 2.585227 5.003124 105 (BU)--V 2.613201 5.559893 106 (AU)--V 2.681792 6.288354 107 (AG)--V 2.733244 6.193155 108 (AG)--V 2.823679 4.826328 109 (BG)--V 2.825769 6.382853 110 (BU)--V 2.899508 6.912120 111 (AG)--V 3.039806 4.844284 112 (AU)--V 3.043098 4.753962 113 (BG)--V 3.224418 4.945978 114 (AG)--V 3.229315 6.093151 115 (BU)--V 3.250939 6.671238 116 (AU)--V 3.391165 5.099975 117 (AG)--V 3.404437 7.012896 118 (BU)--V 3.464717 6.177141 119 (AG)--V 3.573148 6.162815 120 (BG)--V 3.617807 5.456650 121 (BU)--V 3.619717 5.521415 122 (BU)--V 3.827233 5.959432 123 (AG)--V 4.031538 6.028369 124 (BU)--V 4.685592 7.227306 125 (AG)--V 9.772312 37.249876 126 (BU)--V 9.785777 37.255482 127 (AG)--V 23.564264 60.143260 128 (BU)--V 24.033430 60.316831 129 (BG)--V 25.781927 43.954682 130 (AU)--V 25.864454 44.135484 131 (BU)--V 25.960067 44.367470 132 (AG)--V 25.991005 44.433447 133 (AG)--V 27.049076 46.918256 134 (BU)--V 27.076167 47.001523 135 (AG)--V 215.770719 553.153151 136 (BU)--V 215.777556 553.159991 Total kinetic energy from orbitals= 9.953401479212D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H2Cl2 trans-1,2-dichloroethylene Storage needed: 56242 in NPA, 74463 in NBO (********** available) GSVD: LWork= 5704 too small for GESVD, short by 19178 words or 19178 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99857 -10.12496 2 C 1 S Val( 2S) 1.03083 -0.29550 3 C 1 S Ryd( 4S) 0.00325 0.61359 4 C 1 S Ryd( 3S) 0.00019 0.52314 5 C 1 S Ryd( 5S) 0.00001 22.96025 6 C 1 px Val( 2p) 1.15445 -0.13156 7 C 1 px Ryd( 3p) 0.00319 0.67983 8 C 1 px Ryd( 4p) 0.00035 0.86242 9 C 1 px Ryd( 5p) 0.00023 2.71882 10 C 1 py Val( 2p) 0.95534 -0.16988 11 C 1 py Ryd( 3p) 0.00719 0.59793 12 C 1 py Ryd( 4p) 0.00029 0.72243 13 C 1 py Ryd( 5p) 0.00039 2.80783 14 C 1 pz Val( 2p) 1.06740 -0.17447 15 C 1 pz Ryd( 3p) 0.00139 0.48016 16 C 1 pz Ryd( 4p) 0.00025 0.51486 17 C 1 pz Ryd( 5p) 0.00007 2.40695 18 C 1 dxy Ryd( 3d) 0.00294 1.58737 19 C 1 dxy Ryd( 4d) 0.00020 3.37643 20 C 1 dxz Ryd( 3d) 0.00100 0.92356 21 C 1 dxz Ryd( 4d) 0.00002 3.06280 22 C 1 dyz Ryd( 3d) 0.00172 1.02517 23 C 1 dyz Ryd( 4d) 0.00029 3.11744 24 C 1 dx2y2 Ryd( 3d) 0.00211 1.43091 25 C 1 dx2y2 Ryd( 4d) 0.00047 3.41649 26 C 1 dz2 Ryd( 3d) 0.00248 1.24649 27 C 1 dz2 Ryd( 4d) 0.00011 3.27068 28 C 2 S Cor( 1S) 1.99857 -10.12496 29 C 2 S Val( 2S) 1.03083 -0.29550 30 C 2 S Ryd( 4S) 0.00325 0.61359 31 C 2 S Ryd( 3S) 0.00019 0.52314 32 C 2 S Ryd( 5S) 0.00001 22.96025 33 C 2 px Val( 2p) 1.15445 -0.13156 34 C 2 px Ryd( 3p) 0.00319 0.67983 35 C 2 px Ryd( 4p) 0.00035 0.86242 36 C 2 px Ryd( 5p) 0.00023 2.71882 37 C 2 py Val( 2p) 0.95534 -0.16988 38 C 2 py Ryd( 3p) 0.00719 0.59793 39 C 2 py Ryd( 4p) 0.00029 0.72243 40 C 2 py Ryd( 5p) 0.00039 2.80783 41 C 2 pz Val( 2p) 1.06740 -0.17447 42 C 2 pz Ryd( 3p) 0.00139 0.48016 43 C 2 pz Ryd( 4p) 0.00025 0.51486 44 C 2 pz Ryd( 5p) 0.00007 2.40695 45 C 2 dxy Ryd( 3d) 0.00294 1.58737 46 C 2 dxy Ryd( 4d) 0.00020 3.37643 47 C 2 dxz Ryd( 3d) 0.00100 0.92356 48 C 2 dxz Ryd( 4d) 0.00002 3.06280 49 C 2 dyz Ryd( 3d) 0.00172 1.02517 50 C 2 dyz Ryd( 4d) 0.00029 3.11744 51 C 2 dx2y2 Ryd( 3d) 0.00211 1.43091 52 C 2 dx2y2 Ryd( 4d) 0.00047 3.41649 53 C 2 dz2 Ryd( 3d) 0.00248 1.24649 54 C 2 dz2 Ryd( 4d) 0.00011 3.27068 55 Cl 3 S Cor( 1S) 2.00000 -100.28755 56 Cl 3 S Cor( 2S) 1.99973 -10.48207 57 Cl 3 S Val( 3S) 1.84415 -0.99799 58 Cl 3 S Ryd( 4S) 0.00496 0.50841 59 Cl 3 S Ryd( 5S) 0.00023 1.14021 60 Cl 3 S Ryd( 6S) 0.00000 17.27782 61 Cl 3 S Ryd( 7S) 0.00000 207.63620 62 Cl 3 px Cor( 2p) 1.99998 -7.23860 63 Cl 3 px Val( 3p) 1.83915 -0.32853 64 Cl 3 px Ryd( 4p) 0.00222 0.42778 65 Cl 3 px Ryd( 5p) 0.00014 0.91898 66 Cl 3 px Ryd( 6p) 0.00002 4.57763 67 Cl 3 px Ryd( 7p) 0.00000 22.96254 68 Cl 3 py Cor( 2p) 1.99993 -7.24414 69 Cl 3 py Val( 3p) 1.35778 -0.29821 70 Cl 3 py Ryd( 4p) 0.00408 0.42742 71 Cl 3 py Ryd( 5p) 0.00025 0.98579 72 Cl 3 py Ryd( 6p) 0.00001 5.48561 73 Cl 3 py Ryd( 7p) 0.00000 22.63707 74 Cl 3 pz Cor( 2p) 1.99999 -7.23762 75 Cl 3 pz Val( 3p) 1.92165 -0.33617 76 Cl 3 pz Ryd( 4p) 0.00198 0.41759 77 Cl 3 pz Ryd( 5p) 0.00022 0.86581 78 Cl 3 pz Ryd( 6p) 0.00000 4.26170 79 Cl 3 pz Ryd( 7p) 0.00000 23.07287 80 Cl 3 dxy Ryd( 3d) 0.00235 1.20769 81 Cl 3 dxy Ryd( 4d) 0.00006 2.56143 82 Cl 3 dxz Ryd( 3d) 0.00045 0.71896 83 Cl 3 dxz Ryd( 4d) 0.00000 2.18776 84 Cl 3 dyz Ryd( 3d) 0.00321 0.80826 85 Cl 3 dyz Ryd( 4d) 0.00005 2.33909 86 Cl 3 dx2y2 Ryd( 3d) 0.00241 1.12118 87 Cl 3 dx2y2 Ryd( 4d) 0.00003 2.57949 88 Cl 3 dz2 Ryd( 3d) 0.00112 0.89364 89 Cl 3 dz2 Ryd( 4d) 0.00004 2.33985 90 H 4 S Val( 1S) 0.77675 0.01008 91 H 4 S Ryd( 2S) 0.00124 0.70766 92 H 4 S Ryd( 3S) 0.00018 2.04783 93 H 4 px Ryd( 2p) 0.00040 2.84868 94 H 4 py Ryd( 2p) 0.00021 2.21082 95 H 4 pz Ryd( 2p) 0.00031 1.79030 96 H 5 S Val( 1S) 0.77675 0.01008 97 H 5 S Ryd( 2S) 0.00124 0.70766 98 H 5 S Ryd( 3S) 0.00018 2.04783 99 H 5 px Ryd( 2p) 0.00040 2.84868 100 H 5 py Ryd( 2p) 0.00021 2.21082 101 H 5 pz Ryd( 2p) 0.00031 1.79030 102 Cl 6 S Cor( 1S) 2.00000 -100.28755 103 Cl 6 S Cor( 2S) 1.99973 -10.48207 104 Cl 6 S Val( 3S) 1.84415 -0.99799 105 Cl 6 S Ryd( 4S) 0.00496 0.50841 106 Cl 6 S Ryd( 5S) 0.00023 1.14021 107 Cl 6 S Ryd( 6S) 0.00000 17.27782 108 Cl 6 S Ryd( 7S) 0.00000 207.63620 109 Cl 6 px Cor( 2p) 1.99998 -7.23860 110 Cl 6 px Val( 3p) 1.83915 -0.32853 111 Cl 6 px Ryd( 4p) 0.00222 0.42778 112 Cl 6 px Ryd( 5p) 0.00014 0.91898 113 Cl 6 px Ryd( 6p) 0.00002 4.57763 114 Cl 6 px Ryd( 7p) 0.00000 22.96254 115 Cl 6 py Cor( 2p) 1.99993 -7.24414 116 Cl 6 py Val( 3p) 1.35778 -0.29821 117 Cl 6 py Ryd( 4p) 0.00408 0.42742 118 Cl 6 py Ryd( 5p) 0.00025 0.98579 119 Cl 6 py Ryd( 6p) 0.00001 5.48561 120 Cl 6 py Ryd( 7p) 0.00000 22.63707 121 Cl 6 pz Cor( 2p) 1.99999 -7.23762 122 Cl 6 pz Val( 3p) 1.92165 -0.33617 123 Cl 6 pz Ryd( 4p) 0.00198 0.41759 124 Cl 6 pz Ryd( 5p) 0.00022 0.86581 125 Cl 6 pz Ryd( 6p) 0.00000 4.26170 126 Cl 6 pz Ryd( 7p) 0.00000 23.07287 127 Cl 6 dxy Ryd( 3d) 0.00235 1.20769 128 Cl 6 dxy Ryd( 4d) 0.00006 2.56143 129 Cl 6 dxz Ryd( 3d) 0.00045 0.71896 130 Cl 6 dxz Ryd( 4d) 0.00000 2.18776 131 Cl 6 dyz Ryd( 3d) 0.00321 0.80826 132 Cl 6 dyz Ryd( 4d) 0.00005 2.33909 133 Cl 6 dx2y2 Ryd( 3d) 0.00241 1.12118 134 Cl 6 dx2y2 Ryd( 4d) 0.00003 2.57949 135 Cl 6 dz2 Ryd( 3d) 0.00112 0.89364 136 Cl 6 dz2 Ryd( 4d) 0.00004 2.33985 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23471 1.99857 4.20802 0.02812 6.23471 C 2 -0.23471 1.99857 4.20802 0.02812 6.23471 Cl 3 0.01380 9.99964 6.96273 0.02383 16.98620 H 4 0.22091 0.00000 0.77675 0.00234 0.77909 H 5 0.22091 0.00000 0.77675 0.00234 0.77909 Cl 6 0.01380 9.99964 6.96273 0.02383 16.98620 ======================================================================= * Total * -0.00000 23.99641 23.89501 0.10858 48.00000 Natural Population -------------------------------------------------------- Core 23.99641 ( 99.9850% of 24) Valence 23.89501 ( 99.5625% of 24) Natural Minimal Basis 47.89142 ( 99.7738% of 48) Natural Rydberg Basis 0.10858 ( 0.2262% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.18)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.03)2p( 3.18)3p( 0.01)3d( 0.01) Cl 3 [core]3S( 1.84)3p( 5.12)3d( 0.01)4p( 0.01) H 4 1S( 0.78) H 5 1S( 0.78) Cl 6 [core]3S( 1.84)3p( 5.12)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.67875 0.32125 12 6 0 6 0 1 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 23.99644 ( 99.985% of 24) Valence Lewis 23.68232 ( 98.676% of 24) ================== ============================ Total Lewis 47.67875 ( 99.331% of 48) ----------------------------------------------------- Valence non-Lewis 0.26698 ( 0.556% of 48) Rydberg non-Lewis 0.05427 ( 0.113% of 48) ================== ============================ Total non-Lewis 0.32125 ( 0.669% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99480) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 42.67%)p 1.34( 57.19%)d 0.00( 0.15%) 0.0001 0.6526 -0.0288 0.0046 0.0002 0.4332 -0.0037 -0.0040 0.0077 -0.6187 0.0347 0.0038 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0070 -0.0249 -0.0039 ( 50.00%) 0.7071* C 2 s( 42.67%)p 1.34( 57.19%)d 0.00( 0.15%) 0.0001 0.6526 -0.0288 0.0046 0.0002 -0.4332 0.0037 0.0040 -0.0077 0.6187 -0.0347 -0.0038 0.0097 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0070 -0.0249 -0.0039 2. (1.99031) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 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 0.9991 0.0249 0.0155 -0.0013 0.0000 0.0000 0.0246 0.0013 -0.0016 -0.0167 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 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 0.9991 0.0249 0.0155 -0.0013 0.0000 0.0000 -0.0246 -0.0013 0.0016 0.0167 0.0000 0.0000 0.0000 0.0000 3. (1.98120) BD ( 1) C 1 - H 5 ( 61.55%) 0.7845* C 1 s( 32.64%)p 2.06( 67.30%)d 0.00( 0.06%) 0.0001 -0.5705 -0.0297 -0.0015 -0.0006 0.8199 0.0075 0.0022 0.0022 -0.0261 0.0068 -0.0015 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0147 0.0134 0.0035 ( 38.45%) 0.6201* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0046 -0.0003 -0.0209 0.0000 0.0000 4. (1.98326) BD ( 1) C 1 -Cl 6 ( 45.42%) 0.6739* C 1 s( 24.62%)p 3.04( 74.94%)d 0.02( 0.44%) -0.0003 0.4960 -0.0071 -0.0078 -0.0011 0.3702 0.0155 -0.0124 0.0021 0.7815 -0.0291 -0.0144 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0395 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0317 0.0042 -0.0417 0.0082 ( 54.58%) 0.7388*Cl 6 s( 17.01%)p 4.86( 82.61%)d 0.02( 0.38%) 0.0000 0.0002 0.4082 0.0585 0.0046 -0.0002 -0.0000 -0.0000 -0.3803 0.0248 -0.0040 -0.0014 -0.0005 -0.0001 -0.8235 0.0517 -0.0099 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0389 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0035 -0.0307 -0.0034 5. (1.98326) BD ( 1) C 2 -Cl 3 ( 45.42%) 0.6739* C 2 s( 24.62%)p 3.04( 74.94%)d 0.02( 0.44%) 0.0003 -0.4960 0.0071 0.0078 0.0011 0.3702 0.0155 -0.0124 0.0021 0.7815 -0.0291 -0.0144 -0.0126 0.0000 0.0000 0.0000 0.0000 -0.0395 0.0007 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0042 0.0417 -0.0082 ( 54.58%) 0.7388*Cl 3 s( 17.01%)p 4.86( 82.61%)d 0.02( 0.38%) -0.0000 -0.0002 -0.4082 -0.0585 -0.0046 0.0002 0.0000 -0.0000 -0.3803 0.0248 -0.0040 -0.0014 -0.0005 -0.0001 -0.8235 0.0517 -0.0099 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0389 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0357 0.0035 0.0307 0.0034 6. (1.98120) BD ( 1) C 2 - H 4 ( 61.55%) 0.7845* C 2 s( 32.64%)p 2.06( 67.30%)d 0.00( 0.06%) -0.0001 0.5705 0.0297 0.0015 0.0006 0.8199 0.0075 0.0022 0.0022 -0.0261 0.0068 -0.0015 0.0021 0.0000 0.0000 0.0000 0.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0140 0.0147 -0.0134 -0.0035 ( 38.45%) 0.6201* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0046 0.0003 -0.0209 0.0000 0.0000 7. (1.99858) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 8. (1.99858) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 1)Cl 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 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 0.0000 0.0000 10. (1.99973) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -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 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99993) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 5)Cl 3 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 6 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 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. (1.99973) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) -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 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 17. (1.99993) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -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 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 18. (1.99999) CR ( 5)Cl 6 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99454) LP ( 1)Cl 3 s( 82.77%)p 0.21( 17.22%)d 0.00( 0.01%) -0.0000 -0.0002 0.9097 -0.0148 -0.0009 0.0000 0.0000 -0.0000 -0.2429 0.0049 0.0008 0.0007 -0.0001 -0.0001 -0.3360 0.0143 0.0024 0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0047 0.0019 0.0038 0.0021 20. (1.96702) LP ( 2)Cl 3 s( 0.53%)p99.99( 99.46%)d 0.03( 0.02%) -0.0000 -0.0001 0.0727 0.0024 0.0005 0.0002 0.0000 -0.0001 0.8910 0.0171 -0.0017 0.0004 0.0000 -0.0001 -0.4475 -0.0072 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0097 -0.0009 0.0013 -0.0002 21. (1.92258) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.0000 0.0001 0.9998 0.0162 -0.0026 0.0001 -0.0004 0.0000 0.0000 0.0072 -0.0012 0.0126 -0.0013 0.0000 0.0000 0.0000 0.0000 22. (1.99454) LP ( 1)Cl 6 s( 82.77%)p 0.21( 17.22%)d 0.00( 0.01%) -0.0000 -0.0002 0.9097 -0.0148 -0.0009 0.0000 0.0000 0.0000 0.2429 -0.0049 -0.0008 -0.0007 0.0001 0.0001 0.3360 -0.0143 -0.0024 -0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0047 0.0019 0.0038 0.0021 23. (1.96702) LP ( 2)Cl 6 s( 0.53%)p99.99( 99.46%)d 0.03( 0.02%) -0.0000 -0.0001 0.0727 0.0024 0.0005 0.0002 0.0000 0.0001 -0.8910 -0.0171 0.0017 -0.0004 -0.0000 0.0001 0.4475 0.0072 -0.0012 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0076 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0097 -0.0009 0.0013 -0.0002 24. (1.92258) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.0000 0.0001 0.9998 0.0162 -0.0026 0.0001 -0.0004 0.0000 0.0000 -0.0072 0.0012 -0.0126 0.0013 0.0000 0.0000 0.0000 0.0000 25. (0.00658) RY*( 1) C 1 s( 9.04%)p 9.05( 81.79%)d 1.01( 9.17%) -0.0000 0.0092 0.3003 -0.0085 0.0086 0.0299 -0.1551 0.0384 -0.1243 -0.0450 -0.8776 0.0448 0.0418 -0.0000 -0.0000 -0.0000 -0.0000 0.1905 -0.0324 -0.0000 -0.0000 -0.0000 -0.0000 0.2025 0.1119 0.0288 0.0057 26. (0.00373) RY*( 2) C 1 s( 1.40%)p54.30( 75.77%)d16.37( 22.84%) -0.0000 0.0007 0.1077 -0.0469 -0.0122 -0.0006 0.8552 -0.1026 -0.0072 -0.0278 0.0181 -0.0864 0.0842 0.0000 0.0000 0.0000 0.0000 0.3994 0.0332 0.0000 0.0000 0.0000 0.0000 0.2512 -0.0661 -0.0088 -0.0144 27. (0.00226) RY*( 3) C 1 s( 0.00%)p 1.00( 15.86%)d 5.31( 84.14%) 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 -0.0128 0.3793 -0.1113 -0.0464 0.0000 0.0000 0.2754 -0.0900 0.8701 0.0193 0.0000 0.0000 0.0000 0.0000 28. (0.00153) RY*( 4) C 1 s( 47.39%)p 0.62( 29.34%)d 0.49( 23.27%) -0.0000 0.0181 0.6880 -0.0100 -0.0091 0.0414 -0.1899 0.1898 -0.2073 0.0249 0.4103 -0.0757 -0.0441 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0448 0.0000 0.0000 0.0000 0.0000 0.4188 0.0496 0.2159 -0.0785 29. (0.00095) RY*( 5) C 1 s( 27.53%)p 0.68( 18.84%)d 1.95( 53.63%) -0.0000 0.0051 0.4694 0.2293 -0.0482 0.0099 0.2465 -0.2042 -0.0650 -0.0063 -0.0488 0.1284 0.2504 -0.0000 -0.0000 -0.0000 -0.0000 -0.3027 0.1031 -0.0000 -0.0000 -0.0000 -0.0000 -0.6078 0.1821 0.1413 -0.1071 30. (0.00028) RY*( 6) C 1 s( 7.75%)p 5.27( 40.82%)d 6.64( 51.44%) -0.0000 -0.0261 0.1507 0.2323 0.0102 -0.0081 -0.2820 -0.4839 -0.0356 -0.0338 0.1482 -0.1870 -0.1874 0.0000 0.0000 0.0000 0.0000 0.6150 -0.0897 0.0000 0.0000 0.0000 0.0000 -0.2341 0.0644 -0.2626 -0.0143 31. (0.00025) RY*( 7) C 1 s( 0.00%)p 1.00( 80.55%)d 0.24( 19.45%) 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 -0.0159 0.6824 -0.2875 0.5068 0.0000 0.0000 0.1804 -0.1257 -0.3788 0.0523 0.0000 0.0000 0.0000 0.0000 32. (0.00010) RY*( 8) C 1 s( 40.58%)p 1.26( 51.18%)d 0.20( 8.24%) 33. (0.00004) RY*( 9) C 1 s( 5.86%)p10.23( 59.90%)d 5.85( 34.25%) 34. (0.00002) RY*(10) C 1 s( 6.76%)p 3.57( 24.16%)d10.22( 69.08%) 35. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 36. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 37. (0.00000) RY*(13) C 1 s( 98.84%)p 0.01( 0.87%)d 0.00( 0.29%) 38. (0.00000) RY*(14) C 1 s( 0.42%)p 5.64( 2.35%)d99.99( 97.23%) 39. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 18.13%)d 4.52( 81.87%) 40. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 2.10%)d46.68( 97.90%) 41. (0.00000) RY*(17) C 1 s( 2.54%)p29.12( 73.88%)d 9.30( 23.58%) 42. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 43. (0.00001) RY*(19) C 1 s( 22.19%)p 2.23( 49.51%)d 1.28( 28.31%) 44. (0.00000) RY*(20) C 1 s( 4.17%)p 2.97( 12.40%)d19.99( 83.42%) 45. (0.00000) RY*(21) C 1 s( 16.32%)p 4.84( 79.04%)d 0.28( 4.64%) 46. (0.00000) RY*(22) C 1 s( 9.31%)p 0.08( 0.73%)d 9.66( 89.96%) 47. (0.00658) RY*( 1) C 2 s( 9.04%)p 9.05( 81.79%)d 1.01( 9.17%) -0.0000 0.0092 0.3003 -0.0085 0.0086 -0.0299 0.1551 -0.0384 0.1243 0.0450 0.8776 -0.0448 -0.0418 0.0000 0.0000 0.0000 0.0000 0.1905 -0.0324 0.0000 0.0000 0.0000 0.0000 0.2025 0.1119 0.0288 0.0057 48. (0.00373) RY*( 2) C 2 s( 1.40%)p54.30( 75.77%)d16.37( 22.84%) -0.0000 0.0007 0.1077 -0.0469 -0.0122 0.0006 -0.8552 0.1026 0.0072 0.0278 -0.0181 0.0864 -0.0842 -0.0000 -0.0000 -0.0000 -0.0000 0.3994 0.0332 -0.0000 -0.0000 -0.0000 -0.0000 0.2512 -0.0661 -0.0088 -0.0144 49. (0.00226) RY*( 3) C 2 s( 0.00%)p 1.00( 15.86%)d 5.31( 84.14%) 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 0.0128 -0.3793 0.1113 0.0464 0.0000 0.0000 0.2754 -0.0900 0.8701 0.0193 0.0000 0.0000 0.0000 0.0000 50. (0.00153) RY*( 4) C 2 s( 47.39%)p 0.62( 29.34%)d 0.49( 23.27%) -0.0000 0.0181 0.6880 -0.0100 -0.0091 -0.0414 0.1899 -0.1898 0.2073 -0.0249 -0.4103 0.0757 0.0441 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0448 0.0000 0.0000 0.0000 0.0000 0.4188 0.0496 0.2159 -0.0785 51. (0.00095) RY*( 5) C 2 s( 27.53%)p 0.68( 18.84%)d 1.95( 53.63%) -0.0000 0.0051 0.4694 0.2293 -0.0482 -0.0099 -0.2465 0.2042 0.0650 0.0063 0.0488 -0.1284 -0.2504 -0.0000 -0.0000 -0.0000 -0.0000 -0.3027 0.1031 -0.0000 -0.0000 -0.0000 -0.0000 -0.6078 0.1821 0.1413 -0.1071 52. (0.00028) RY*( 6) C 2 s( 7.75%)p 5.27( 40.82%)d 6.64( 51.44%) -0.0000 -0.0261 0.1507 0.2323 0.0102 0.0081 0.2820 0.4839 0.0356 0.0338 -0.1482 0.1870 0.1874 0.0000 0.0000 0.0000 0.0000 0.6150 -0.0897 0.0000 0.0000 0.0000 0.0000 -0.2341 0.0644 -0.2626 -0.0143 53. (0.00025) RY*( 7) C 2 s( 0.00%)p 1.00( 80.55%)d 0.24( 19.45%) 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 -0.0159 0.6824 -0.2875 0.5068 0.0000 0.0000 -0.1804 0.1257 0.3788 -0.0523 0.0000 0.0000 0.0000 0.0000 54. (0.00010) RY*( 8) C 2 s( 40.58%)p 1.26( 51.18%)d 0.20( 8.24%) 55. (0.00004) RY*( 9) C 2 s( 5.86%)p10.23( 59.90%)d 5.85( 34.25%) 56. (0.00002) RY*(10) C 2 s( 6.76%)p 3.57( 24.16%)d10.22( 69.08%) 57. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 58. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 59. (0.00000) RY*(13) C 2 s( 98.84%)p 0.01( 0.87%)d 0.00( 0.29%) 60. (0.00000) RY*(14) C 2 s( 0.42%)p 5.64( 2.35%)d99.99( 97.23%) 61. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 18.13%)d 4.52( 81.87%) 62. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 2.10%)d46.68( 97.90%) 63. (0.00000) RY*(17) C 2 s( 2.54%)p29.12( 73.88%)d 9.30( 23.58%) 64. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 65. (0.00001) RY*(19) C 2 s( 22.19%)p 2.23( 49.51%)d 1.28( 28.31%) 66. (0.00000) RY*(20) C 2 s( 4.17%)p 2.97( 12.40%)d19.99( 83.42%) 67. (0.00000) RY*(21) C 2 s( 16.32%)p 4.84( 79.04%)d 0.28( 4.64%) 68. (0.00000) RY*(22) C 2 s( 9.31%)p 0.08( 0.73%)d 9.66( 89.96%) 69. (0.00498) RY*( 1)Cl 3 s( 0.00%)p 1.00( 33.59%)d 1.98( 66.41%) 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 0.0000 0.0000 -0.0034 -0.5444 -0.1988 -0.0056 -0.0060 0.0000 0.0000 0.2654 -0.0065 0.7640 -0.0990 0.0000 0.0000 0.0000 0.0000 70. (0.00297) RY*( 2)Cl 3 s( 14.98%)p 3.22( 48.32%)d 2.45( 36.69%) 0.0000 0.0000 -0.0056 0.3631 -0.1340 0.0060 0.0001 0.0000 -0.0171 0.5739 0.1475 -0.0188 0.0051 0.0000 -0.0226 -0.3467 0.1002 -0.0179 -0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3691 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.4782 0.0215 0.0377 -0.0111 71. (0.00079) RY*( 3)Cl 3 s( 22.60%)p 2.18( 49.34%)d 1.24( 28.06%) 0.0000 0.0000 -0.0122 -0.1899 0.4356 0.0076 0.0002 0.0000 -0.0270 -0.1142 -0.0888 -0.0451 -0.0053 0.0000 -0.0512 -0.6625 -0.1649 -0.0307 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.3156 -0.0097 -0.0000 -0.0000 -0.0000 -0.0000 -0.2501 0.0002 -0.3410 0.0456 72. (0.00054) RY*( 4)Cl 3 s( 46.21%)p 0.55( 25.45%)d 0.61( 28.33%) 0.0000 0.0000 -0.0134 0.6641 -0.1442 0.0138 0.0004 0.0000 -0.0344 -0.1642 -0.2313 0.0724 0.0176 0.0000 -0.0564 -0.2113 0.3442 -0.0240 -0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4686 -0.0924 0.0000 0.0000 0.0000 0.0000 0.1540 -0.0454 0.1158 -0.1266 73. (0.00003) RY*( 5)Cl 3 s( 4.31%)p15.67( 67.51%)d 6.54( 28.19%) 74. (0.00001) RY*( 6)Cl 3 s( 10.63%)p 6.11( 64.93%)d 2.30( 24.45%) 75. (0.00000) RY*( 7)Cl 3 s( 1.18%)p83.29( 98.02%)d 0.68( 0.80%) 76. (0.00000) RY*( 8)Cl 3 s( 0.15%)p99.99( 99.27%)d 3.78( 0.58%) 77. (0.00001) RY*( 9)Cl 3 s( 82.39%)p 0.16( 13.16%)d 0.05( 4.45%) 78. (0.00000) RY*(10)Cl 3 s( 98.28%)p 0.01( 0.97%)d 0.01( 0.75%) 79. (0.00000) RY*(11)Cl 3 s( 0.52%)p99.99( 98.06%)d 2.73( 1.42%) 80. (0.00000) RY*(12)Cl 3 s( 0.09%)p99.99( 99.56%)d 3.86( 0.35%) 81. (0.00000) RY*(13)Cl 3 s( 0.00%)p 1.00( 48.78%)d 1.05( 51.22%) 82. (0.00000) RY*(14)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 83. (0.00000) RY*(15)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 84. (0.00000) RY*(16)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 85. (0.00000) RY*(17)Cl 3 s( 4.06%)p11.54( 46.85%)d12.09( 49.09%) 86. (0.00000) RY*(18)Cl 3 s( 0.02%)p99.99( 5.22%)d99.99( 94.75%) 87. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 17.31%)d 4.78( 82.69%) 88. (0.00000) RY*(20)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 89. (0.00000) RY*(21)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 90. (0.00000) RY*(22)Cl 3 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 91. (0.00001) RY*(23)Cl 3 s( 6.67%)p 6.27( 41.80%)d 7.73( 51.53%) 92. (0.00000) RY*(24)Cl 3 s( 0.17%)p 6.55( 1.15%)d99.99( 98.68%) 93. (0.00000) RY*(25)Cl 3 s( 6.78%)p 5.80( 39.37%)d 7.94( 53.85%) 94. (0.00000) RY*(26)Cl 3 s( 0.63%)p 2.76( 1.74%)d99.99( 97.62%) 95. (0.00127) RY*( 1) H 4 s( 98.09%)p 0.02( 1.91%) -0.0070 0.9903 -0.0083 -0.1151 -0.0765 0.0000 96. (0.00031) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 97. (0.00027) RY*( 3) H 4 s( 40.02%)p 1.50( 59.98%) 0.0055 0.0949 0.6254 0.2954 0.7159 0.0000 98. (0.00014) RY*( 4) H 4 s( 53.43%)p 0.87( 46.57%) 0.0020 -0.0343 0.7302 0.1008 -0.6749 0.0000 99. (0.00003) RY*( 5) H 4 s( 8.50%)p10.76( 91.50%) 100. (0.00127) RY*( 1) H 5 s( 98.09%)p 0.02( 1.91%) -0.0070 0.9903 -0.0083 0.1151 0.0765 0.0000 101. (0.00031) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 102. (0.00027) RY*( 3) H 5 s( 40.02%)p 1.50( 59.98%) 0.0055 0.0949 0.6254 -0.2954 -0.7159 -0.0000 103. (0.00014) RY*( 4) H 5 s( 53.43%)p 0.87( 46.57%) 0.0020 -0.0343 0.7302 -0.1008 0.6749 0.0000 104. (0.00003) RY*( 5) H 5 s( 8.50%)p10.76( 91.50%) 105. (0.00498) RY*( 1)Cl 6 s( 0.00%)p 1.00( 33.59%)d 1.98( 66.41%) 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 0.0000 -0.0000 0.0034 0.5444 0.1988 0.0056 0.0060 0.0000 0.0000 0.2654 -0.0065 0.7640 -0.0990 0.0000 0.0000 0.0000 0.0000 106. (0.00297) RY*( 2)Cl 6 s( 14.98%)p 3.22( 48.32%)d 2.45( 36.69%) 0.0000 0.0000 -0.0056 0.3631 -0.1340 0.0060 0.0001 -0.0000 0.0171 -0.5739 -0.1475 0.0188 -0.0051 -0.0000 0.0226 0.3467 -0.1002 0.0179 0.0196 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.3691 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.4782 0.0215 0.0377 -0.0111 107. (0.00079) RY*( 3)Cl 6 s( 22.60%)p 2.18( 49.34%)d 1.24( 28.06%) 0.0000 0.0000 -0.0122 -0.1899 0.4356 0.0076 0.0002 -0.0000 0.0270 0.1142 0.0888 0.0451 0.0053 -0.0000 0.0512 0.6625 0.1649 0.0307 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3156 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.2501 0.0002 -0.3410 0.0456 108. (0.00054) RY*( 4)Cl 6 s( 46.21%)p 0.55( 25.45%)d 0.61( 28.33%) 0.0000 0.0000 -0.0134 0.6641 -0.1442 0.0138 0.0004 -0.0000 0.0344 0.1642 0.2313 -0.0724 -0.0176 -0.0000 0.0564 0.2113 -0.3442 0.0240 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4686 -0.0924 0.0000 0.0000 0.0000 0.0000 0.1540 -0.0454 0.1158 -0.1266 109. (0.00003) RY*( 5)Cl 6 s( 4.31%)p15.67( 67.51%)d 6.54( 28.19%) 110. (0.00001) RY*( 6)Cl 6 s( 10.63%)p 6.11( 64.93%)d 2.30( 24.45%) 111. (0.00000) RY*( 7)Cl 6 s( 1.18%)p83.29( 98.02%)d 0.68( 0.80%) 112. (0.00000) RY*( 8)Cl 6 s( 0.15%)p99.99( 99.27%)d 3.78( 0.58%) 113. (0.00001) RY*( 9)Cl 6 s( 82.39%)p 0.16( 13.16%)d 0.05( 4.45%) 114. (0.00000) RY*(10)Cl 6 s( 98.28%)p 0.01( 0.97%)d 0.01( 0.75%) 115. (0.00000) RY*(11)Cl 6 s( 0.52%)p99.99( 98.06%)d 2.73( 1.42%) 116. (0.00000) RY*(12)Cl 6 s( 0.09%)p99.99( 99.56%)d 3.86( 0.35%) 117. (0.00000) RY*(13)Cl 6 s( 0.00%)p 1.00( 48.78%)d 1.05( 51.22%) 118. (0.00000) RY*(14)Cl 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 119. (0.00000) RY*(15)Cl 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 120. (0.00000) RY*(16)Cl 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 121. (0.00000) RY*(17)Cl 6 s( 4.06%)p11.54( 46.85%)d12.09( 49.09%) 122. (0.00000) RY*(18)Cl 6 s( 0.02%)p99.99( 5.22%)d99.99( 94.75%) 123. (0.00000) RY*(19)Cl 6 s( 0.00%)p 1.00( 17.31%)d 4.78( 82.69%) 124. (0.00000) RY*(20)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 125. (0.00000) RY*(21)Cl 6 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 126. (0.00000) RY*(22)Cl 6 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 127. (0.00001) RY*(23)Cl 6 s( 6.67%)p 6.27( 41.80%)d 7.73( 51.53%) 128. (0.00000) RY*(24)Cl 6 s( 0.17%)p 6.55( 1.15%)d99.99( 98.68%) 129. (0.00000) RY*(25)Cl 6 s( 6.78%)p 5.80( 39.37%)d 7.94( 53.85%) 130. (0.00000) RY*(26)Cl 6 s( 0.63%)p 2.76( 1.74%)d99.99( 97.62%) 131. (0.02163) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 42.67%)p 1.34( 57.19%)d 0.00( 0.15%) 0.0001 0.6526 -0.0288 0.0046 0.0002 0.4332 -0.0037 -0.0040 0.0077 -0.6187 0.0347 0.0038 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0070 -0.0249 -0.0039 ( 50.00%) -0.7071* C 2 s( 42.67%)p 1.34( 57.19%)d 0.00( 0.15%) 0.0001 0.6526 -0.0288 0.0046 0.0002 -0.4332 0.0037 0.0040 -0.0077 0.6187 -0.0347 -0.0038 0.0097 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0070 -0.0249 -0.0039 132. (0.14895) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 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 0.9991 0.0249 0.0155 -0.0013 0.0000 0.0000 0.0246 0.0013 -0.0016 -0.0167 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 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 0.9991 0.0249 0.0155 -0.0013 0.0000 0.0000 -0.0246 -0.0013 0.0016 0.0167 0.0000 0.0000 0.0000 0.0000 133. (0.02488) BD*( 1) C 1 - H 5 ( 38.45%) 0.6201* C 1 s( 32.64%)p 2.06( 67.30%)d 0.00( 0.06%) -0.0001 0.5705 0.0297 0.0015 0.0006 -0.8199 -0.0075 -0.0022 -0.0022 0.0261 -0.0068 0.0015 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0013 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0140 0.0147 -0.0134 -0.0035 ( 61.55%) -0.7845* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0046 0.0003 0.0209 -0.0000 -0.0000 134. (0.02332) BD*( 1) C 1 -Cl 6 ( 54.58%) 0.7388* C 1 s( 24.62%)p 3.04( 74.94%)d 0.02( 0.44%) -0.0003 0.4960 -0.0071 -0.0078 -0.0011 0.3702 0.0155 -0.0124 0.0021 0.7815 -0.0291 -0.0144 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0395 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0317 0.0042 -0.0417 0.0082 ( 45.42%) -0.6739*Cl 6 s( 17.01%)p 4.86( 82.61%)d 0.02( 0.38%) 0.0000 0.0002 0.4082 0.0585 0.0046 -0.0002 -0.0000 -0.0000 -0.3803 0.0248 -0.0040 -0.0014 -0.0005 -0.0001 -0.8235 0.0517 -0.0099 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0389 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0035 -0.0307 -0.0034 135. (0.02332) BD*( 1) C 2 -Cl 3 ( 54.58%) 0.7388* C 2 s( 24.62%)p 3.04( 74.94%)d 0.02( 0.44%) 0.0003 -0.4960 0.0071 0.0078 0.0011 0.3702 0.0155 -0.0124 0.0021 0.7815 -0.0291 -0.0144 -0.0126 0.0000 0.0000 0.0000 0.0000 -0.0395 0.0007 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0042 0.0417 -0.0082 ( 45.42%) -0.6739*Cl 3 s( 17.01%)p 4.86( 82.61%)d 0.02( 0.38%) -0.0000 -0.0002 -0.4082 -0.0585 -0.0046 0.0002 0.0000 -0.0000 -0.3803 0.0248 -0.0040 -0.0014 -0.0005 -0.0001 -0.8235 0.0517 -0.0099 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0389 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0357 0.0035 0.0307 0.0034 136. (0.02488) BD*( 1) C 2 - H 4 ( 38.45%) 0.6201* C 2 s( 32.64%)p 2.06( 67.30%)d 0.00( 0.06%) 0.0001 -0.5705 -0.0297 -0.0015 -0.0006 -0.8199 -0.0075 -0.0022 -0.0022 0.0261 -0.0068 0.0015 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0013 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0140 -0.0147 0.0134 0.0035 ( 61.55%) -0.7845* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0046 -0.0003 0.0209 -0.0000 -0.0000 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) C 1 - C 2 90.0 303.6 90.0 306.3 2.7 90.0 126.3 2.7 2. BD ( 2) C 1 - C 2 90.0 303.6 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 -Cl 6 90.0 65.2 90.0 62.6 2.5 -- -- -- 5. BD ( 1) C 2 -Cl 3 90.0 245.2 90.0 242.6 2.5 -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 333.5 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Cl 6 -- -- 90.0 153.5 -- -- -- -- 24. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 132. BD*( 2) C 1 - C 2 90.0 303.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /133. BD*( 1) C 1 - H 5 1.63 1.22 0.040 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 2 - H 4 1.63 1.22 0.040 2. BD ( 2) C 1 - C 2 / 69. RY*( 1)Cl 3 2.74 0.95 0.046 2. BD ( 2) C 1 - C 2 /105. RY*( 1)Cl 6 2.74 0.95 0.046 3. BD ( 1) C 1 - H 5 / 47. RY*( 1) C 2 2.11 1.28 0.047 3. BD ( 1) C 1 - H 5 / 51. RY*( 5) C 2 0.87 2.16 0.039 3. BD ( 1) C 1 - H 5 /106. RY*( 2)Cl 6 1.02 1.12 0.030 3. BD ( 1) C 1 - H 5 /131. BD*( 1) C 1 - C 2 2.09 1.18 0.044 3. BD ( 1) C 1 - H 5 /134. BD*( 1) C 1 -Cl 6 1.51 0.71 0.029 3. BD ( 1) C 1 - H 5 /135. BD*( 1) C 2 -Cl 3 0.54 0.71 0.018 3. BD ( 1) C 1 - H 5 /136. BD*( 1) C 2 - H 4 4.70 0.97 0.060 4. BD ( 1) C 1 -Cl 6 / 48. RY*( 2) C 2 1.01 1.59 0.036 4. BD ( 1) C 1 -Cl 6 / 51. RY*( 5) C 2 0.57 2.32 0.033 4. BD ( 1) C 1 -Cl 6 /102. RY*( 3) H 5 0.57 3.00 0.037 4. BD ( 1) C 1 -Cl 6 /131. BD*( 1) C 1 - C 2 0.58 1.33 0.025 4. BD ( 1) C 1 -Cl 6 /135. BD*( 1) C 2 -Cl 3 4.97 0.86 0.059 5. BD ( 1) C 2 -Cl 3 / 26. RY*( 2) C 1 1.01 1.59 0.036 5. BD ( 1) C 2 -Cl 3 / 29. RY*( 5) C 1 0.57 2.32 0.033 5. BD ( 1) C 2 -Cl 3 / 97. RY*( 3) H 4 0.57 3.00 0.037 5. BD ( 1) C 2 -Cl 3 /131. BD*( 1) C 1 - C 2 0.58 1.33 0.025 5. BD ( 1) C 2 -Cl 3 /134. BD*( 1) C 1 -Cl 6 4.97 0.86 0.059 6. BD ( 1) C 2 - H 4 / 25. RY*( 1) C 1 2.11 1.28 0.047 6. BD ( 1) C 2 - H 4 / 29. RY*( 5) C 1 0.87 2.16 0.039 6. BD ( 1) C 2 - H 4 / 70. RY*( 2)Cl 3 1.02 1.12 0.030 6. BD ( 1) C 2 - H 4 /131. BD*( 1) C 1 - C 2 2.09 1.18 0.044 6. BD ( 1) C 2 - H 4 /133. BD*( 1) C 1 - H 5 4.70 0.97 0.060 6. BD ( 1) C 2 - H 4 /134. BD*( 1) C 1 -Cl 6 0.54 0.71 0.018 6. BD ( 1) C 2 - H 4 /135. BD*( 1) C 2 -Cl 3 1.51 0.71 0.029 7. CR ( 1) C 1 / 47. RY*( 1) C 2 2.39 10.83 0.144 7. CR ( 1) C 1 / 48. RY*( 2) C 2 0.89 10.98 0.089 7. CR ( 1) C 1 /131. BD*( 1) C 1 - C 2 1.65 10.73 0.119 7. CR ( 1) C 1 /134. BD*( 1) C 1 -Cl 6 2.74 10.26 0.150 7. CR ( 1) C 1 /135. BD*( 1) C 2 -Cl 3 0.88 10.26 0.086 7. CR ( 1) C 1 /136. BD*( 1) C 2 - H 4 0.66 10.51 0.075 8. CR ( 1) C 2 / 25. RY*( 1) C 1 2.39 10.83 0.144 8. CR ( 1) C 2 / 26. RY*( 2) C 1 0.89 10.98 0.089 8. CR ( 1) C 2 /131. BD*( 1) C 1 - C 2 1.65 10.73 0.119 8. CR ( 1) C 2 /133. BD*( 1) C 1 - H 5 0.66 10.51 0.075 8. CR ( 1) C 2 /134. BD*( 1) C 1 -Cl 6 0.88 10.26 0.086 8. CR ( 1) C 2 /135. BD*( 1) C 2 -Cl 3 2.74 10.26 0.150 10. CR ( 2)Cl 3 / 47. RY*( 1) C 2 1.35 11.18 0.110 10. CR ( 2)Cl 3 / 50. RY*( 4) C 2 0.87 11.19 0.088 15. CR ( 2)Cl 6 / 25. RY*( 1) C 1 1.35 11.18 0.110 15. CR ( 2)Cl 6 / 28. RY*( 4) C 1 0.87 11.19 0.088 19. LP ( 1)Cl 3 / 47. RY*( 1) C 2 1.46 1.63 0.044 19. LP ( 1)Cl 3 / 50. RY*( 4) C 2 1.12 1.64 0.038 19. LP ( 1)Cl 3 /131. BD*( 1) C 1 - C 2 0.74 1.53 0.030 19. LP ( 1)Cl 3 /136. BD*( 1) C 2 - H 4 0.71 1.32 0.028 20. LP ( 2)Cl 3 / 47. RY*( 1) C 2 0.53 1.04 0.021 20. LP ( 2)Cl 3 / 48. RY*( 2) C 2 0.58 1.20 0.024 20. LP ( 2)Cl 3 /131. BD*( 1) C 1 - C 2 4.35 0.95 0.057 20. LP ( 2)Cl 3 /134. BD*( 1) C 1 -Cl 6 0.79 0.47 0.017 20. LP ( 2)Cl 3 /136. BD*( 1) C 2 - H 4 4.89 0.73 0.053 21. LP ( 3)Cl 3 / 49. RY*( 3) C 2 0.86 1.27 0.030 21. LP ( 3)Cl 3 /132. BD*( 2) C 1 - C 2 16.12 0.32 0.065 22. LP ( 1)Cl 6 / 25. RY*( 1) C 1 1.46 1.63 0.044 22. LP ( 1)Cl 6 / 28. RY*( 4) C 1 1.12 1.64 0.038 22. LP ( 1)Cl 6 /131. BD*( 1) C 1 - C 2 0.74 1.53 0.030 22. LP ( 1)Cl 6 /133. BD*( 1) C 1 - H 5 0.71 1.32 0.028 23. LP ( 2)Cl 6 / 25. RY*( 1) C 1 0.53 1.04 0.021 23. LP ( 2)Cl 6 / 26. RY*( 2) C 1 0.58 1.20 0.024 23. LP ( 2)Cl 6 /131. BD*( 1) C 1 - C 2 4.35 0.95 0.057 23. LP ( 2)Cl 6 /133. BD*( 1) C 1 - H 5 4.89 0.73 0.053 23. LP ( 2)Cl 6 /135. BD*( 1) C 2 -Cl 3 0.79 0.47 0.017 24. LP ( 3)Cl 6 / 27. RY*( 3) C 1 0.86 1.27 0.030 24. LP ( 3)Cl 6 /132. BD*( 2) C 1 - C 2 16.12 0.32 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2Cl2) 1. BD ( 1) C 1 - C 2 1.99480 -0.83167 133(g),136(g) 2. BD ( 2) C 1 - C 2 1.99031 -0.33307 69(v),105(v) 3. BD ( 1) C 1 - H 5 1.98120 -0.57557 136(v),47(v),131(g),134(g) 106(v),51(v),135(v) 4. BD ( 1) C 1 -Cl 6 1.98326 -0.72923 135(v),48(v),131(g),51(v) 102(v) 5. BD ( 1) C 2 -Cl 3 1.98326 -0.72923 134(v),26(v),131(g),29(v) 97(v) 6. BD ( 1) C 2 - H 4 1.98120 -0.57557 133(v),25(v),131(g),135(g) 70(v),29(v),134(v) 7. CR ( 1) C 1 1.99858 -10.12531 134(g),47(v),131(g),48(v) 135(v),136(v) 8. CR ( 1) C 2 1.99858 -10.12531 135(g),25(v),131(g),26(v) 134(v),133(v) 9. CR ( 1)Cl 3 2.00000 -100.28755 10. CR ( 2)Cl 3 1.99973 -10.48254 47(v),50(v) 11. CR ( 3)Cl 3 1.99998 -7.23862 12. CR ( 4)Cl 3 1.99993 -7.24408 13. CR ( 5)Cl 3 1.99999 -7.23759 14. CR ( 1)Cl 6 2.00000 -100.28755 15. CR ( 2)Cl 6 1.99973 -10.48254 25(v),28(v) 16. CR ( 3)Cl 6 1.99998 -7.23862 17. CR ( 4)Cl 6 1.99993 -7.24408 18. CR ( 5)Cl 6 1.99999 -7.23759 19. LP ( 1)Cl 3 1.99454 -0.92949 47(v),50(v),131(v),136(v) 20. LP ( 2)Cl 3 1.96702 -0.34113 136(v),131(v),134(r),48(v) 47(v) 21. LP ( 3)Cl 3 1.92258 -0.33635 132(v),49(v) 22. LP ( 1)Cl 6 1.99454 -0.92949 25(v),28(v),131(v),133(v) 23. LP ( 2)Cl 6 1.96702 -0.34113 133(v),131(v),135(r),26(v) 25(v) 24. LP ( 3)Cl 6 1.92258 -0.33635 132(v),27(v) 25. RY*( 1) C 1 0.00658 0.70093 26. RY*( 2) C 1 0.00373 0.85947 27. RY*( 3) C 1 0.00226 0.93757 28. RY*( 4) C 1 0.00153 0.71215 29. RY*( 5) C 1 0.00095 1.58937 30. RY*( 6) C 1 0.00028 1.26962 31. RY*( 7) C 1 0.00025 0.78297 32. RY*( 8) C 1 0.00010 1.43399 33. RY*( 9) C 1 0.00004 1.02771 34. RY*( 10) C 1 0.00002 1.56378 35. RY*( 11) C 1 0.00000 0.34706 36. RY*( 12) C 1 0.00000 2.42002 37. RY*( 13) C 1 0.00000 22.42606 38. RY*( 14) C 1 0.00000 3.32164 39. RY*( 15) C 1 0.00000 0.86120 40. RY*( 16) C 1 0.00000 3.06919 41. RY*( 17) C 1 0.00000 1.22273 42. RY*( 18) C 1 0.00000 3.11380 43. RY*( 19) C 1 0.00001 1.84052 44. RY*( 20) C 1 0.00000 3.09023 45. RY*( 21) C 1 0.00000 2.58606 46. RY*( 22) C 1 0.00000 3.15003 47. RY*( 1) C 2 0.00658 0.70093 48. RY*( 2) C 2 0.00373 0.85947 49. RY*( 3) C 2 0.00226 0.93757 50. RY*( 4) C 2 0.00153 0.71215 51. RY*( 5) C 2 0.00095 1.58937 52. RY*( 6) C 2 0.00028 1.26962 53. RY*( 7) C 2 0.00025 0.78297 54. RY*( 8) C 2 0.00010 1.43399 55. RY*( 9) C 2 0.00004 1.02771 56. RY*( 10) C 2 0.00002 1.56378 57. RY*( 11) C 2 0.00000 0.34706 58. RY*( 12) C 2 0.00000 2.42002 59. RY*( 13) C 2 0.00000 22.42606 60. RY*( 14) C 2 0.00000 3.32164 61. RY*( 15) C 2 0.00000 0.86120 62. RY*( 16) C 2 0.00000 3.06919 63. RY*( 17) C 2 0.00000 1.22273 64. RY*( 18) C 2 0.00000 3.11380 65. RY*( 19) C 2 0.00001 1.84052 66. RY*( 20) C 2 0.00000 3.09023 67. RY*( 21) C 2 0.00000 2.58606 68. RY*( 22) C 2 0.00000 3.15003 69. RY*( 1)Cl 3 0.00498 0.61958 70. RY*( 2)Cl 3 0.00297 0.54637 71. RY*( 3)Cl 3 0.00079 0.70412 72. RY*( 4)Cl 3 0.00054 0.64933 73. RY*( 5)Cl 3 0.00003 2.38029 74. RY*( 6)Cl 3 0.00001 0.85073 75. RY*( 7)Cl 3 0.00000 4.03422 76. RY*( 8)Cl 3 0.00000 22.42485 77. RY*( 9)Cl 3 0.00001 1.32280 78. RY*( 10)Cl 3 0.00000 16.98815 79. RY*( 11)Cl 3 0.00000 4.90593 80. RY*( 12)Cl 3 0.00000 23.00663 81. RY*( 13)Cl 3 0.00000 0.63058 82. RY*( 14)Cl 3 0.00000 0.82978 83. RY*( 15)Cl 3 0.00000 4.25951 84. RY*( 16)Cl 3 0.00000 23.08013 85. RY*( 17)Cl 3 0.00000 0.92174 86. RY*( 18)Cl 3 0.00000 2.41337 87. RY*( 19)Cl 3 0.00000 0.68444 88. RY*( 20)Cl 3 0.00000 2.18855 89. RY*( 21)Cl 3 0.00000 207.62240 90. RY*( 22)Cl 3 0.00000 2.37961 91. RY*( 23)Cl 3 0.00001 0.86926 92. RY*( 24)Cl 3 0.00000 2.51106 93. RY*( 25)Cl 3 0.00000 0.98887 94. RY*( 26)Cl 3 0.00000 2.52829 95. RY*( 1) H 4 0.00127 0.80073 96. RY*( 2) H 4 0.00031 1.79030 97. RY*( 3) H 4 0.00027 2.27007 98. RY*( 4) H 4 0.00014 2.14075 99. RY*( 5) H 4 0.00003 2.59918 100. RY*( 1) H 5 0.00127 0.80073 101. RY*( 2) H 5 0.00031 1.79030 102. RY*( 3) H 5 0.00027 2.27007 103. RY*( 4) H 5 0.00014 2.14075 104. RY*( 5) H 5 0.00003 2.59918 105. RY*( 1)Cl 6 0.00498 0.61958 106. RY*( 2)Cl 6 0.00297 0.54637 107. RY*( 3)Cl 6 0.00079 0.70412 108. RY*( 4)Cl 6 0.00054 0.64933 109. RY*( 5)Cl 6 0.00003 2.38029 110. RY*( 6)Cl 6 0.00001 0.85073 111. RY*( 7)Cl 6 0.00000 4.03422 112. RY*( 8)Cl 6 0.00000 22.42485 113. RY*( 9)Cl 6 0.00001 1.32280 114. RY*( 10)Cl 6 0.00000 16.98815 115. RY*( 11)Cl 6 0.00000 4.90593 116. RY*( 12)Cl 6 0.00000 23.00663 117. RY*( 13)Cl 6 0.00000 0.63058 118. RY*( 14)Cl 6 0.00000 0.82978 119. RY*( 15)Cl 6 0.00000 4.25951 120. RY*( 16)Cl 6 0.00000 23.08013 121. RY*( 17)Cl 6 0.00000 0.92174 122. RY*( 18)Cl 6 0.00000 2.41337 123. RY*( 19)Cl 6 0.00000 0.68444 124. RY*( 20)Cl 6 0.00000 2.18855 125. RY*( 21)Cl 6 0.00000 207.62240 126. RY*( 22)Cl 6 0.00000 2.37961 127. RY*( 23)Cl 6 0.00001 0.86926 128. RY*( 24)Cl 6 0.00000 2.51106 129. RY*( 25)Cl 6 0.00000 0.98887 130. RY*( 26)Cl 6 0.00000 2.52829 131. BD*( 1) C 1 - C 2 0.02163 0.60409 132. BD*( 2) C 1 - C 2 0.14895 -0.01760 133. BD*( 1) C 1 - H 5 0.02488 0.38963 134. BD*( 1) C 1 -Cl 6 0.02332 0.13372 135. BD*( 1) C 2 -Cl 3 0.02332 0.13372 136. BD*( 1) C 2 - H 4 0.02488 0.38963 ------------------------------- Total Lewis 47.67875 ( 99.3307%) Valence non-Lewis 0.26698 ( 0.5562%) Rydberg non-Lewis 0.05427 ( 0.1131%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H2Cl2\ESSELMAN\07-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H2Cl2 t rans-1,2-dichloroethylene\\0,1\C\C,1,1.321199818\Cl,2,1.742019587,1,12 1.5812236\H,2,1.079772829,1,124.1682927,3,180.,0\H,1,1.079772829,2,124 .1682927,3,0.,0\Cl,1,1.742019587,2,121.5812236,3,180.,0\\Version=ES64L -G16RevC.01\State=1-AG\HF=-997.86577\RMSD=6.957e-10\Dipole=0.,0.,0.\Qu adrupole=0.5119684,-0.8483529,0.3363844,0.,-1.9803226,0.\PG=C02H [SGH( C2H2Cl2)]\\@ The archive entry for this job was punched. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 1 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:36:44 2026.