Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385461/Gau-83800.inp" -scrdir="/scratch/webmo-1704971/385461/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 83801. 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 cis-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 Cl 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.32365 B2 1.73156 B3 1.08069 B4 1.73156 B5 1.08069 A1 125.33875 A2 120.58634 A3 125.33875 A4 120.58634 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 1.323652 3 17 0 1.412512 0.000000 2.325201 4 1 0 -0.930326 0.000000 1.873546 5 17 0 1.412512 0.000000 -1.001549 6 1 0 -0.930326 0.000000 -0.549894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323652 0.000000 3 Cl 2.720616 1.731557 0.000000 4 H 2.091813 1.080690 2.385976 0.000000 5 Cl 1.731557 2.720616 3.326750 3.708782 0.000000 6 H 1.080690 2.091813 3.708782 2.423440 2.385976 6 6 H 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 0.000000 0.661826 0.961766 2 6 0 -0.000000 -0.661826 0.961766 3 17 0 0.000000 -1.663375 -0.450746 4 1 0 0.000000 -1.211720 1.892092 5 17 0 0.000000 1.663375 -0.450746 6 1 0 0.000000 1.211720 1.892092 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6441219 2.4417202 2.0184585 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 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 **** 6 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 **** There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 53 symmetry adapted cartesian basis functions of B2 symmetry. There are 49 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 49 symmetry adapted basis functions of B2 symmetry. 136 basis functions, 218 primitive gaussians, 144 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.9080134923 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= 4.85D-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 (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -997.866071690 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57091-101.57091 -10.25097 -10.25005 -9.48482 Alpha occ. eigenvalues -- -9.48480 -7.24949 -7.24949 -7.23992 -7.23992 Alpha occ. eigenvalues -- -7.23913 -7.23913 -0.91012 -0.86641 -0.75357 Alpha occ. eigenvalues -- -0.58900 -0.52441 -0.47626 -0.41801 -0.40361 Alpha occ. eigenvalues -- -0.35309 -0.33455 -0.32364 -0.26793 Alpha virt. eigenvalues -- -0.03080 -0.01341 0.00153 0.01947 0.03292 Alpha virt. eigenvalues -- 0.04069 0.05682 0.07977 0.08623 0.08876 Alpha virt. eigenvalues -- 0.09371 0.10091 0.10705 0.12211 0.13637 Alpha virt. eigenvalues -- 0.13941 0.14668 0.16890 0.18627 0.23065 Alpha virt. eigenvalues -- 0.23800 0.28979 0.33841 0.37782 0.38969 Alpha virt. eigenvalues -- 0.40928 0.40947 0.42356 0.43461 0.43515 Alpha virt. eigenvalues -- 0.44536 0.44780 0.45635 0.47367 0.51151 Alpha virt. eigenvalues -- 0.51315 0.51733 0.52853 0.55178 0.60367 Alpha virt. eigenvalues -- 0.63568 0.64769 0.68732 0.70075 0.73528 Alpha virt. eigenvalues -- 0.76417 0.77637 0.79837 0.86340 0.89027 Alpha virt. eigenvalues -- 0.92759 1.02722 1.12636 1.14093 1.18106 Alpha virt. eigenvalues -- 1.20972 1.28801 1.36968 1.40620 1.48009 Alpha virt. eigenvalues -- 1.66531 1.89114 1.93035 2.17028 2.17160 Alpha virt. eigenvalues -- 2.22443 2.28955 2.31196 2.32591 2.33747 Alpha virt. eigenvalues -- 2.34373 2.37013 2.37191 2.39663 2.45099 Alpha virt. eigenvalues -- 2.50275 2.50660 2.50716 2.54855 2.56164 Alpha virt. eigenvalues -- 2.64138 2.67344 2.78724 2.82134 2.84095 Alpha virt. eigenvalues -- 2.95106 3.00330 3.05122 3.21549 3.21841 Alpha virt. eigenvalues -- 3.33576 3.34090 3.39883 3.44291 3.58459 Alpha virt. eigenvalues -- 3.62232 3.69582 3.79869 4.02746 4.70911 Alpha virt. eigenvalues -- 9.74045 9.83465 23.53864 24.03645 25.77577 Alpha virt. eigenvalues -- 25.88708 25.97898 26.03544 26.85695 27.36091 Alpha virt. eigenvalues -- 215.73200 215.83093 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -101.57091-101.57091 -10.25097 -10.25005 -9.48482 1 1 C 1S -0.00000 0.00000 0.39798 0.39813 0.00003 2 2S 0.00001 -0.00000 0.32778 0.32748 0.00011 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00000 -0.00000 0.00132 -0.00023 5 2PZ 0.00001 -0.00002 -0.00084 -0.00061 0.00014 6 3S -0.00005 -0.00002 0.01368 0.01461 -0.00068 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00004 0.00004 0.00090 -0.00556 0.00072 9 3PZ 0.00003 0.00007 0.00252 0.00092 0.00031 10 4S -0.00019 0.00033 -0.00571 0.00178 -0.00338 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00000 0.00012 0.00144 -0.00515 -0.00112 13 4PZ 0.00041 -0.00011 0.00105 0.00242 0.00735 14 5S 0.00060 -0.00095 0.00089 0.00878 0.01293 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00051 -0.00028 -0.00225 -0.00160 0.01108 17 5PZ -0.00060 0.00024 -0.00153 -0.00277 -0.01373 18 6D 0 -0.00001 0.00000 0.00025 -0.00004 -0.00002 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00002 -0.00001 0.00020 0.00008 0.00019 21 6D+2 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0.00000 0.00000 0.00000 0.00070 136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 136 4PZ 0.00161 Gross orbital populations: 1 1 1 C 1S 1.10339 2 2S 0.88544 3 2PX 0.19437 4 2PY 0.24088 5 2PZ 0.19622 6 3S 0.78321 7 3PX 0.46304 8 3PY 0.51362 9 3PZ 0.46181 10 4S 0.37864 11 4PX 0.35705 12 4PY 0.13891 13 4PZ 0.15915 14 5S 0.03820 15 5PX 0.01996 16 5PY 0.07484 17 5PZ 0.04170 18 6D 0 0.00397 19 6D+1 0.00063 20 6D-1 0.00487 21 6D+2 0.00340 22 6D-2 0.00278 23 7D 0 0.02461 24 7D+1 0.01453 25 7D-1 0.05104 26 7D+2 0.01172 27 7D-2 0.02755 28 2 C 1S 1.10339 29 2S 0.88544 30 2PX 0.19437 31 2PY 0.24088 32 2PZ 0.19622 33 3S 0.78321 34 3PX 0.46304 35 3PY 0.51362 36 3PZ 0.46181 37 4S 0.37864 38 4PX 0.35705 39 4PY 0.13891 40 4PZ 0.15915 41 5S 0.03820 42 5PX 0.01996 43 5PY 0.07484 44 5PZ 0.04170 45 6D 0 0.00397 46 6D+1 0.00063 47 6D-1 0.00487 48 6D+2 0.00340 49 6D-2 0.00278 50 7D 0 0.02461 51 7D+1 0.01453 52 7D-1 0.05104 53 7D+2 0.01172 54 7D-2 0.02755 55 3 Cl 1S 0.77726 56 2S 1.18772 57 3S 0.89239 58 4S 1.09071 59 5S 1.01479 60 6S 1.03949 61 7S -0.15197 62 7PX -0.02933 63 7PY -0.02549 64 7PZ -0.02233 65 8PX 1.54337 66 8PY 1.54608 67 8PZ 1.54938 68 9PX 0.42881 69 9PY 0.42370 70 9PZ 0.41758 71 10PX 0.39424 72 10PY 0.36780 73 10PZ 0.33410 74 11PX 1.05173 75 11PY 0.96169 76 11PZ 0.85103 77 12PX 0.50482 78 12PY 0.41771 79 12PZ 0.31130 80 13D 0 0.00203 81 13D+1 0.00125 82 13D-1 0.00377 83 13D+2 0.00067 84 13D-2 0.00069 85 14D 0 0.01258 86 14D+1 0.01137 87 14D-1 0.01974 88 14D+2 0.00449 89 14D-2 0.00640 90 4 H 1S 0.27698 91 2S 0.51131 92 3S 0.04734 93 4PX 0.00676 94 4PY 0.00674 95 4PZ 0.01582 96 5 Cl 1S 0.77726 97 2S 1.18772 98 3S 0.89239 99 4S 1.09071 100 5S 1.01479 101 6S 1.03949 102 7S -0.15197 103 7PX -0.02933 104 7PY -0.02549 105 7PZ -0.02233 106 8PX 1.54337 107 8PY 1.54608 108 8PZ 1.54938 109 9PX 0.42881 110 9PY 0.42370 111 9PZ 0.41758 112 10PX 0.39424 113 10PY 0.36780 114 10PZ 0.33410 115 11PX 1.05173 116 11PY 0.96169 117 11PZ 0.85103 118 12PX 0.50482 119 12PY 0.41771 120 12PZ 0.31130 121 13D 0 0.00203 122 13D+1 0.00125 123 13D-1 0.00377 124 13D+2 0.00067 125 13D-2 0.00069 126 14D 0 0.01258 127 14D+1 0.01137 128 14D-1 0.01974 129 14D+2 0.00449 130 14D-2 0.00640 131 6 H 1S 0.27698 132 2S 0.51131 133 3S 0.04734 134 4PX 0.00676 135 4PY 0.00674 136 4PZ 0.01582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439851 0.108909 -0.087863 -0.094783 0.384512 0.444887 2 C 0.108909 5.439851 0.384512 0.444887 -0.087863 -0.094783 3 Cl -0.087863 0.384512 16.660434 -0.050505 0.023975 0.008991 4 H -0.094783 0.444887 -0.050505 0.563043 0.008991 -0.006688 5 Cl 0.384512 -0.087863 0.023975 0.008991 16.660434 -0.050505 6 H 0.444887 -0.094783 0.008991 -0.006688 -0.050505 0.563043 Mulliken charges: 1 1 C -0.195513 2 C -0.195513 3 Cl 0.060457 4 H 0.135055 5 Cl 0.060457 6 H 0.135055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060457 2 C -0.060457 3 Cl 0.060457 5 Cl 0.060457 Electronic spatial extent (au): = 536.5777 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.8896 Tot= 1.8896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0237 YY= -37.7703 ZZ= -32.8383 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4796 YY= -1.2262 ZZ= 3.7058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 1.7223 XYY= -0.0000 XXY= 0.0000 XXZ= -2.4030 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.2108 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.2004 YYYY= -506.0865 ZZZZ= -141.0354 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -94.0502 XXZZ= -36.5841 YYZZ= -93.1353 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.839080134923D+02 E-N=-2.735255572499D+03 KE= 9.953437223899D+02 Symmetry A1 KE= 4.518717095970D+02 Symmetry A2 KE= 4.563499451231D+01 Symmetry B1 KE= 4.811255792984D+01 Symmetry B2 KE= 4.497244603507D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.570906 137.005444 2 (A1)--O -101.570906 137.005544 3 (A1)--O -10.250967 15.954754 4 (B2)--O -10.250047 15.960391 5 (B2)--O -9.484816 21.496977 6 (A1)--O -9.484797 21.497052 7 (B2)--O -7.249488 20.534270 8 (A1)--O -7.249487 20.533648 9 (A2)--O -7.239919 20.550926 10 (B1)--O -7.239919 20.550884 11 (B2)--O -7.239126 20.552263 12 (A1)--O -7.239126 20.551991 13 (A1)--O -0.910122 2.397213 14 (B2)--O -0.866410 2.960838 15 (A1)--O -0.753571 2.362392 16 (B2)--O -0.589001 1.911275 17 (A1)--O -0.524413 1.231864 18 (A1)--O -0.476263 2.149499 19 (B2)--O -0.418008 1.949877 20 (B1)--O -0.403611 1.593938 21 (A2)--O -0.353087 2.266571 22 (A1)--O -0.334550 2.251897 23 (B2)--O -0.323642 2.490897 24 (B1)--O -0.267933 1.911457 25 (A2)--V -0.030800 1.458803 26 (A1)--V -0.013409 1.703083 27 (A1)--V 0.001529 0.411251 28 (B2)--V 0.019470 1.108177 29 (B2)--V 0.032917 0.380596 30 (A1)--V 0.040692 0.764772 31 (B1)--V 0.056816 0.289885 32 (A1)--V 0.079767 0.331768 33 (A1)--V 0.086231 0.478188 34 (A2)--V 0.088763 0.314862 35 (B1)--V 0.093710 0.317993 36 (B2)--V 0.100913 0.956974 37 (A1)--V 0.107054 0.331353 38 (B2)--V 0.122115 0.631943 39 (B2)--V 0.136369 0.552660 40 (A2)--V 0.139406 0.435565 41 (A1)--V 0.146678 0.767409 42 (B2)--V 0.168904 0.407361 43 (A1)--V 0.186273 0.681186 44 (B2)--V 0.230650 0.624456 45 (B2)--V 0.238005 0.964915 46 (B2)--V 0.289790 1.221580 47 (A1)--V 0.338412 1.263349 48 (B1)--V 0.377824 1.424589 49 (A1)--V 0.389689 1.331222 50 (A1)--V 0.409276 1.456109 51 (B1)--V 0.409470 1.438918 52 (B2)--V 0.423560 1.593311 53 (A1)--V 0.434607 1.359464 54 (A2)--V 0.435149 1.504902 55 (B2)--V 0.445356 1.657996 56 (B1)--V 0.447801 1.587170 57 (A2)--V 0.456355 1.678145 58 (A1)--V 0.473666 1.678405 59 (A1)--V 0.511505 1.391905 60 (A2)--V 0.513147 1.849375 61 (B1)--V 0.517334 1.345649 62 (B2)--V 0.528529 1.921089 63 (B2)--V 0.551781 1.634624 64 (A2)--V 0.603669 1.469531 65 (B2)--V 0.635679 1.803469 66 (A1)--V 0.647689 1.703656 67 (B1)--V 0.687322 1.531502 68 (B2)--V 0.700746 2.275766 69 (A1)--V 0.735284 1.714462 70 (A1)--V 0.764167 2.473791 71 (B2)--V 0.776368 2.481885 72 (B2)--V 0.798374 2.002189 73 (A1)--V 0.863403 2.332373 74 (B1)--V 0.890266 1.810824 75 (B2)--V 0.927586 1.965555 76 (A2)--V 1.027220 1.812656 77 (A1)--V 1.126358 3.075730 78 (B2)--V 1.140928 3.983130 79 (A1)--V 1.181056 2.824203 80 (A2)--V 1.209723 2.006153 81 (A1)--V 1.288012 2.590190 82 (B2)--V 1.369680 2.825682 83 (B2)--V 1.406195 2.779396 84 (B2)--V 1.480086 2.802192 85 (B1)--V 1.665311 2.408039 86 (A2)--V 1.891144 2.911806 87 (A1)--V 1.930350 3.456533 88 (B2)--V 2.170280 5.751904 89 (A1)--V 2.171600 4.102764 90 (B1)--V 2.224431 8.381672 91 (A2)--V 2.289549 8.187453 92 (A1)--V 2.311959 7.232544 93 (B2)--V 2.325908 6.441855 94 (B1)--V 2.337468 5.572457 95 (A1)--V 2.343734 6.574795 96 (A2)--V 2.370125 5.525206 97 (A1)--V 2.371907 6.556251 98 (B2)--V 2.396630 6.064010 99 (B1)--V 2.450986 5.597275 100 (B2)--V 2.502749 5.946418 101 (A1)--V 2.506604 4.794757 102 (A2)--V 2.507165 5.580486 103 (A1)--V 2.548552 5.923179 104 (B2)--V 2.561640 4.961164 105 (B2)--V 2.641383 5.031409 106 (B1)--V 2.673442 6.316808 107 (A1)--V 2.787235 6.201637 108 (B2)--V 2.821344 4.900387 109 (A2)--V 2.840946 6.365541 110 (B2)--V 2.951064 7.228962 111 (A1)--V 3.003305 4.780228 112 (B1)--V 3.051216 4.751170 113 (B1)--V 3.215493 4.930127 114 (A1)--V 3.218414 6.111488 115 (A1)--V 3.335763 6.854240 116 (B2)--V 3.340903 6.680294 117 (A2)--V 3.398835 5.117730 118 (A1)--V 3.442913 5.844565 119 (B2)--V 3.584589 6.374527 120 (A2)--V 3.622322 5.457036 121 (B2)--V 3.695820 5.644541 122 (A1)--V 3.798695 5.968289 123 (B2)--V 4.027460 6.054101 124 (B2)--V 4.709107 7.228644 125 (A1)--V 9.740448 37.236314 126 (B2)--V 9.834652 37.262411 127 (A1)--V 23.538636 60.081803 128 (B2)--V 24.036452 60.355269 129 (B1)--V 25.775767 43.936304 130 (A2)--V 25.887080 44.180520 131 (A1)--V 25.978979 44.373318 132 (B2)--V 26.035443 44.533617 133 (A1)--V 26.856946 46.527487 134 (B2)--V 27.360906 47.623040 135 (A1)--V 215.732003 553.107285 136 (B2)--V 215.830935 553.216292 Total kinetic energy from orbitals= 9.953437223899D+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 cis-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) 1.99860 -10.12374 2 C 1 S Val( 2S) 1.02540 -0.29228 3 C 1 S Ryd( 4S) 0.00269 0.64811 4 C 1 S Ryd( 3S) 0.00012 0.63643 5 C 1 S Ryd( 5S) 0.00000 22.79185 6 C 1 px Val( 2p) 1.07776 -0.17333 7 C 1 px Ryd( 3p) 0.00179 0.45218 8 C 1 px Ryd( 4p) 0.00026 0.53970 9 C 1 px Ryd( 5p) 0.00005 2.42007 10 C 1 py Val( 2p) 1.09237 -0.15323 11 C 1 py Ryd( 3p) 0.00687 0.52013 12 C 1 py Ryd( 4p) 0.00027 0.79673 13 C 1 py Ryd( 5p) 0.00040 2.94297 14 C 1 pz Val( 2p) 1.02329 -0.14745 15 C 1 pz Ryd( 3p) 0.00423 0.70032 16 C 1 pz Ryd( 4p) 0.00065 0.80665 17 C 1 pz Ryd( 5p) 0.00019 2.57768 18 C 1 dxy Ryd( 3d) 0.00087 1.11374 19 C 1 dxy Ryd( 4d) 0.00024 3.08904 20 C 1 dxz Ryd( 3d) 0.00160 0.87594 21 C 1 dxz Ryd( 4d) 0.00005 3.05397 22 C 1 dyz Ryd( 3d) 0.00240 1.43247 23 C 1 dyz Ryd( 4d) 0.00033 3.37881 24 C 1 dx2y2 Ryd( 3d) 0.00221 1.54458 25 C 1 dx2y2 Ryd( 4d) 0.00020 3.31768 26 C 1 dz2 Ryd( 3d) 0.00271 1.34911 27 C 1 dz2 Ryd( 4d) 0.00024 3.31563 28 C 2 S Cor( 1S) 1.99860 -10.12374 29 C 2 S Val( 2S) 1.02540 -0.29228 30 C 2 S Ryd( 4S) 0.00269 0.64811 31 C 2 S Ryd( 3S) 0.00012 0.63643 32 C 2 S Ryd( 5S) 0.00000 22.79185 33 C 2 px Val( 2p) 1.07776 -0.17333 34 C 2 px Ryd( 3p) 0.00179 0.45218 35 C 2 px Ryd( 4p) 0.00026 0.53970 36 C 2 px Ryd( 5p) 0.00005 2.42007 37 C 2 py Val( 2p) 1.09237 -0.15323 38 C 2 py Ryd( 3p) 0.00687 0.52013 39 C 2 py Ryd( 4p) 0.00027 0.79673 40 C 2 py Ryd( 5p) 0.00040 2.94297 41 C 2 pz Val( 2p) 1.02329 -0.14745 42 C 2 pz Ryd( 3p) 0.00423 0.70032 43 C 2 pz Ryd( 4p) 0.00065 0.80665 44 C 2 pz Ryd( 5p) 0.00019 2.57768 45 C 2 dxy Ryd( 3d) 0.00087 1.11374 46 C 2 dxy Ryd( 4d) 0.00024 3.08904 47 C 2 dxz Ryd( 3d) 0.00160 0.87594 48 C 2 dxz Ryd( 4d) 0.00005 3.05397 49 C 2 dyz Ryd( 3d) 0.00240 1.43247 50 C 2 dyz Ryd( 4d) 0.00033 3.37881 51 C 2 dx2y2 Ryd( 3d) 0.00221 1.54458 52 C 2 dx2y2 Ryd( 4d) 0.00020 3.31768 53 C 2 dz2 Ryd( 3d) 0.00271 1.34911 54 C 2 dz2 Ryd( 4d) 0.00024 3.31563 55 Cl 3 S Cor( 1S) 2.00000 -100.29285 56 Cl 3 S Cor( 2S) 1.99972 -10.46850 57 Cl 3 S Val( 3S) 1.83933 -0.99411 58 Cl 3 S Ryd( 4S) 0.00485 0.56015 59 Cl 3 S Ryd( 5S) 0.00017 1.22320 60 Cl 3 S Ryd( 6S) 0.00000 16.85329 61 Cl 3 S Ryd( 7S) 0.00000 207.95394 62 Cl 3 px Cor( 2p) 1.99999 -7.23518 63 Cl 3 px Val( 3p) 1.91047 -0.33285 64 Cl 3 px Ryd( 4p) 0.00280 0.39915 65 Cl 3 px Ryd( 5p) 0.00009 0.99590 66 Cl 3 px Ryd( 6p) 0.00002 1.91316 67 Cl 3 px Ryd( 7p) 0.00000 25.32569 68 Cl 3 py Cor( 2p) 1.99997 -7.23731 69 Cl 3 py Val( 3p) 1.72052 -0.31828 70 Cl 3 py Ryd( 4p) 0.00289 0.41809 71 Cl 3 py Ryd( 5p) 0.00009 1.14374 72 Cl 3 py Ryd( 6p) 0.00001 2.22671 73 Cl 3 py Ryd( 7p) 0.00000 25.42925 74 Cl 3 pz Cor( 2p) 1.99994 -7.23987 75 Cl 3 pz Val( 3p) 1.48066 -0.30096 76 Cl 3 pz Ryd( 4p) 0.00328 0.40893 77 Cl 3 pz Ryd( 5p) 0.00023 1.09909 78 Cl 3 pz Ryd( 6p) 0.00005 2.38571 79 Cl 3 pz Ryd( 7p) 0.00000 25.39427 80 Cl 3 dxy Ryd( 3d) 0.00131 0.74643 81 Cl 3 dxy Ryd( 4d) 0.00003 2.23175 82 Cl 3 dxz Ryd( 3d) 0.00237 0.80200 83 Cl 3 dxz Ryd( 4d) 0.00003 2.31069 84 Cl 3 dyz Ryd( 3d) 0.00326 1.32809 85 Cl 3 dyz Ryd( 4d) 0.00007 2.66620 86 Cl 3 dx2y2 Ryd( 3d) 0.00077 0.84394 87 Cl 3 dx2y2 Ryd( 4d) 0.00002 2.31721 88 Cl 3 dz2 Ryd( 3d) 0.00207 1.13168 89 Cl 3 dz2 Ryd( 4d) 0.00004 2.55056 90 H 4 S Val( 1S) 0.77724 0.00655 91 H 4 S Ryd( 2S) 0.00086 0.69116 92 H 4 S Ryd( 3S) 0.00017 2.10698 93 H 4 px Ryd( 2p) 0.00025 1.78195 94 H 4 py Ryd( 2p) 0.00023 2.38587 95 H 4 pz Ryd( 2p) 0.00037 2.67563 96 Cl 5 S Cor( 1S) 2.00000 -100.29285 97 Cl 5 S Cor( 2S) 1.99972 -10.46850 98 Cl 5 S Val( 3S) 1.83933 -0.99411 99 Cl 5 S Ryd( 4S) 0.00485 0.56015 100 Cl 5 S Ryd( 5S) 0.00017 1.22320 101 Cl 5 S Ryd( 6S) 0.00000 16.85329 102 Cl 5 S Ryd( 7S) 0.00000 207.95394 103 Cl 5 px Cor( 2p) 1.99999 -7.23518 104 Cl 5 px Val( 3p) 1.91047 -0.33285 105 Cl 5 px Ryd( 4p) 0.00280 0.39915 106 Cl 5 px Ryd( 5p) 0.00009 0.99590 107 Cl 5 px Ryd( 6p) 0.00002 1.91316 108 Cl 5 px Ryd( 7p) 0.00000 25.32569 109 Cl 5 py Cor( 2p) 1.99997 -7.23731 110 Cl 5 py Val( 3p) 1.72052 -0.31828 111 Cl 5 py Ryd( 4p) 0.00289 0.41809 112 Cl 5 py Ryd( 5p) 0.00009 1.14374 113 Cl 5 py Ryd( 6p) 0.00001 2.22671 114 Cl 5 py Ryd( 7p) 0.00000 25.42925 115 Cl 5 pz Cor( 2p) 1.99994 -7.23987 116 Cl 5 pz Val( 3p) 1.48066 -0.30096 117 Cl 5 pz Ryd( 4p) 0.00328 0.40893 118 Cl 5 pz Ryd( 5p) 0.00023 1.09909 119 Cl 5 pz Ryd( 6p) 0.00005 2.38571 120 Cl 5 pz Ryd( 7p) 0.00000 25.39427 121 Cl 5 dxy Ryd( 3d) 0.00131 0.74643 122 Cl 5 dxy Ryd( 4d) 0.00003 2.23175 123 Cl 5 dxz Ryd( 3d) 0.00237 0.80200 124 Cl 5 dxz Ryd( 4d) 0.00003 2.31069 125 Cl 5 dyz Ryd( 3d) 0.00326 1.32809 126 Cl 5 dyz Ryd( 4d) 0.00007 2.66620 127 Cl 5 dx2y2 Ryd( 3d) 0.00077 0.84394 128 Cl 5 dx2y2 Ryd( 4d) 0.00002 2.31721 129 Cl 5 dz2 Ryd( 3d) 0.00207 1.13168 130 Cl 5 dz2 Ryd( 4d) 0.00004 2.55056 131 H 6 S Val( 1S) 0.77724 0.00655 132 H 6 S Ryd( 2S) 0.00086 0.69116 133 H 6 S Ryd( 3S) 0.00017 2.10698 134 H 6 px Ryd( 2p) 0.00025 1.78195 135 H 6 py Ryd( 2p) 0.00023 2.38587 136 H 6 pz Ryd( 2p) 0.00037 2.67563 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 -0.24582 1.99860 4.21883 0.02838 6.24582 C 2 -0.24582 1.99860 4.21883 0.02838 6.24582 Cl 3 0.02493 9.99963 6.95097 0.02447 16.97507 H 4 0.22088 0.00000 0.77724 0.00188 0.77912 Cl 5 0.02493 9.99963 6.95097 0.02447 16.97507 H 6 0.22088 0.00000 0.77724 0.00188 0.77912 ======================================================================= * Total * 0.00000 23.99645 23.89409 0.10945 48.00000 Natural Population -------------------------------------------------------- Core 23.99645 ( 99.9852% of 24) Valence 23.89409 ( 99.5587% of 24) Natural Minimal Basis 47.89055 ( 99.7720% of 48) Natural Rydberg Basis 0.10945 ( 0.2280% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.19)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.03)2p( 3.19)3p( 0.01)3d( 0.01) Cl 3 [core]3S( 1.84)3p( 5.11)3d( 0.01)4p( 0.01) H 4 1S( 0.78) Cl 5 [core]3S( 1.84)3p( 5.11)3d( 0.01)4p( 0.01) H 6 1S( 0.78) 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 47.65016 0.34984 12 6 0 6 0 1 0.11 2(2) 1.90 47.65016 0.34984 12 6 0 6 0 1 0.11 3(1) 1.80 47.65016 0.34984 12 6 0 6 0 1 0.11 4(2) 1.80 47.65016 0.34984 12 6 0 6 0 1 0.11 5(1) 1.70 47.65016 0.34984 12 6 0 6 0 1 0.11 6(2) 1.70 47.65016 0.34984 12 6 0 6 0 1 0.11 7(1) 1.60 47.65016 0.34984 12 6 0 6 0 1 0.11 8(2) 1.60 47.65016 0.34984 12 6 0 6 0 1 0.11 9(1) 1.50 47.65016 0.34984 12 6 0 6 0 1 0.11 10(2) 1.50 47.65016 0.34984 12 6 0 6 0 1 0.11 11(1) 1.90 47.65016 0.34984 12 6 0 6 0 1 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 23.99645 ( 99.985% of 24) Valence Lewis 23.65371 ( 98.557% of 24) ================== ============================ Total Lewis 47.65016 ( 99.271% of 48) ----------------------------------------------------- Valence non-Lewis 0.29320 ( 0.611% of 48) Rydberg non-Lewis 0.05664 ( 0.118% of 48) ================== ============================ Total non-Lewis 0.34984 ( 0.729% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99478) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 42.82%)p 1.33( 57.04%)d 0.00( 0.14%) 0.0000 0.6538 -0.0274 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7522 0.0336 0.0046 -0.0122 -0.0573 -0.0093 0.0004 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0010 0.0026 -0.0328 -0.0105 -0.0080 -0.0105 ( 50.00%) 0.7071* C 2 s( 42.82%)p 1.33( 57.04%)d 0.00( 0.14%) 0.0000 0.6538 -0.0274 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 0.7522 -0.0336 -0.0046 0.0122 -0.0573 -0.0093 0.0004 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0026 -0.0328 -0.0105 -0.0080 -0.0105 2. (1.98956) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0258 0.0154 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0154 -0.0109 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0258 0.0154 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0154 -0.0109 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99028) BD ( 1) C 1 -Cl 5 ( 45.71%) 0.6761* C 1 s( 25.08%)p 2.97( 74.49%)d 0.02( 0.43%) 0.0000 -0.5007 0.0032 0.0051 0.0009 0.0000 0.0000 0.0000 0.0000 -0.4885 0.0381 0.0074 0.0097 0.7101 -0.0057 -0.0209 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0470 -0.0041 0.0282 -0.0088 -0.0351 0.0028 ( 54.29%) 0.7368*Cl 5 s( 17.47%)p 4.70( 82.14%)d 0.02( 0.39%) -0.0000 -0.0001 -0.4139 -0.0585 -0.0037 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5233 -0.0311 0.0048 0.0008 0.0001 -0.0001 -0.7378 0.0472 -0.0073 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0508 0.0066 0.0186 0.0016 -0.0294 -0.0045 4. (1.97073) BD ( 1) C 1 - H 6 ( 61.31%) 0.7830* C 1 s( 31.99%)p 2.12( 67.95%)d 0.00( 0.06%) -0.0005 0.5649 0.0274 0.0017 0.0005 0.0000 0.0000 0.0000 0.0000 0.4368 0.0013 0.0026 -0.0019 0.6990 0.0098 0.0023 0.0027 0.0000 0.0000 0.0000 0.0000 0.0128 0.0112 -0.0054 -0.0002 0.0157 0.0082 ( 38.69%) 0.6220* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0036 0.0005 0.0000 -0.0109 -0.0169 5. (1.99028) BD ( 1) C 2 -Cl 3 ( 45.71%) 0.6761* C 2 s( 25.08%)p 2.97( 74.49%)d 0.02( 0.43%) 0.0000 -0.5007 0.0032 0.0051 0.0009 0.0000 0.0000 0.0000 0.0000 0.4885 -0.0381 -0.0074 -0.0097 0.7101 -0.0057 -0.0209 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0470 0.0041 0.0282 -0.0088 -0.0351 0.0028 ( 54.29%) 0.7368*Cl 3 s( 17.47%)p 4.70( 82.14%)d 0.02( 0.39%) -0.0000 -0.0001 -0.4139 -0.0585 -0.0037 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5233 0.0311 -0.0048 -0.0008 -0.0001 -0.0001 -0.7378 0.0472 -0.0073 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0508 -0.0066 0.0186 0.0016 -0.0294 -0.0045 6. (1.97073) BD ( 1) C 2 - H 4 ( 61.31%) 0.7830* C 2 s( 31.99%)p 2.12( 67.95%)d 0.00( 0.06%) 0.0005 -0.5649 -0.0274 -0.0017 -0.0005 0.0000 0.0000 0.0000 0.0000 0.4368 0.0013 0.0026 -0.0019 -0.6990 -0.0098 -0.0023 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0128 0.0112 0.0054 0.0002 -0.0157 -0.0082 ( 38.69%) 0.6220* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0036 -0.0005 0.0000 -0.0109 0.0169 7. (1.99860) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0004 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. (1.99860) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0004 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. (1.99972) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -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 -0.0002 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 11. (1.99999) 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 0.0000 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 12. (1.99997) 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 -0.0000 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 13. (1.99994) CR ( 5)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 -0.0000 -0.0001 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 -0.0000 -0.0000 14. (2.00000) CR ( 1)Cl 5 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. (1.99972) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) -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 0.0002 -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 16. (1.99999) CR ( 3)Cl 5 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 0.0000 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 17. (1.99997) CR ( 4)Cl 5 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 -0.0000 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 18. (1.99994) CR ( 5)Cl 5 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 0.0000 0.0001 -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 -0.0000 -0.0000 19. (1.99444) LP ( 1)Cl 3 s( 82.75%)p 0.21( 17.24%)d 0.00( 0.01%) -0.0000 -0.0002 0.9096 -0.0144 -0.0009 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2134 0.0084 0.0024 -0.0003 -0.0004 -0.0001 -0.3558 0.0125 0.0020 0.0006 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0027 0.0024 0.0013 -0.0053 -0.0014 20. (1.96772) LP ( 2)Cl 3 s( 0.08%)p99.99( 99.90%)d 0.18( 0.01%) 0.0000 -0.0001 0.0290 -0.0007 0.0019 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.8227 -0.0141 0.0001 0.0013 -0.0001 -0.0001 0.5674 0.0099 0.0006 -0.0009 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0053 0.0005 0.0055 -0.0001 0.0095 -0.0009 21. (1.91152) 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 0.0001 0.9997 0.0172 -0.0036 0.0006 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0004 0.0134 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99444) LP ( 1)Cl 5 s( 82.75%)p 0.21( 17.24%)d 0.00( 0.01%) -0.0000 -0.0002 0.9096 -0.0144 -0.0009 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2134 -0.0084 -0.0024 0.0003 0.0004 -0.0001 -0.3558 0.0125 0.0020 0.0006 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0077 0.0027 0.0024 0.0013 -0.0053 -0.0014 23. (1.96772) LP ( 2)Cl 5 s( 0.08%)p99.99( 99.90%)d 0.18( 0.01%) 0.0000 -0.0001 0.0290 -0.0007 0.0019 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8227 0.0141 -0.0001 -0.0013 0.0001 -0.0001 0.5674 0.0099 0.0006 -0.0009 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0005 0.0055 -0.0001 0.0095 -0.0009 24. (1.91152) LP ( 3)Cl 5 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 0.0001 0.9997 0.0172 -0.0036 0.0006 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.0004 0.0134 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00673) RY*( 1) C 1 s( 9.57%)p 7.97( 76.27%)d 1.48( 14.16%) -0.0000 0.0056 0.3090 -0.0126 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 -0.0540 -0.8164 -0.0229 0.1227 0.0157 -0.2385 0.1399 -0.0306 -0.0000 -0.0000 -0.0000 -0.0000 0.0661 -0.0717 0.1529 0.0272 0.3285 0.0063 26. (0.00438) RY*( 2) C 1 s( 0.39%)p99.99( 95.90%)d 9.42( 3.70%) 0.0000 -0.0025 0.0614 -0.0086 -0.0090 -0.0000 -0.0000 -0.0000 -0.0000 0.0217 0.2807 -0.1621 -0.0229 0.0038 -0.9006 0.1656 -0.1204 -0.0000 -0.0000 -0.0000 -0.0000 -0.1219 -0.1160 -0.0652 0.0008 -0.0654 -0.0131 27. (0.00250) RY*( 3) C 1 s( 0.00%)p 1.00( 13.26%)d 6.54( 86.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 -0.3320 0.1443 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5913 -0.0576 0.7102 -0.0999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00129) RY*( 4) C 1 s( 18.31%)p 1.30( 23.79%)d 3.16( 57.89%) -0.0000 0.0095 0.4227 -0.0657 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0076 0.4343 0.0208 -0.0117 -0.0363 -0.0046 -0.0364 0.2146 0.0000 0.0000 0.0000 0.0000 0.2870 0.1750 0.4582 -0.1083 0.4939 -0.0186 29. (0.00059) RY*( 5) C 1 s( 47.74%)p 0.35( 16.67%)d 0.75( 35.59%) -0.0000 0.0126 0.6567 0.2062 -0.0590 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0568 0.1638 0.2483 -0.0255 0.0885 0.1703 0.1935 0.0000 0.0000 0.0000 0.0000 0.0194 -0.1407 -0.1033 -0.0461 -0.5259 0.2153 30. (0.00053) RY*( 6) C 1 s( 0.00%)p 1.00( 85.21%)d 0.17( 14.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.8807 0.0137 0.2759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0893 0.3712 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (0.00021) RY*( 7) C 1 s( 20.18%)p 1.20( 24.15%)d 2.76( 55.68%) 0.0000 0.0078 -0.3151 0.3193 0.0203 0.0000 0.0000 0.0000 0.0000 0.0257 0.0537 0.3156 0.1717 -0.0223 -0.0609 0.2867 -0.1497 0.0000 0.0000 0.0000 0.0000 0.7003 -0.2386 -0.0546 -0.0430 0.0599 0.0311 32. (0.00008) RY*( 8) C 1 s( 1.25%)p73.31( 91.73%)d 5.61( 7.02%) 33. (0.00008) RY*( 9) C 1 s( 34.21%)p 0.58( 19.70%)d 1.35( 46.09%) 34. (0.00003) RY*(10) C 1 s( 23.04%)p 1.07( 24.58%)d 2.27( 52.39%) 35. (0.00000) RY*(11) C 1 s( 10.51%)p 5.90( 61.99%)d 2.62( 27.50%) 36. (0.00000) RY*(12) C 1 s( 12.50%)p 6.66( 83.26%)d 0.34( 4.24%) 37. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 91.94%)d 0.09( 8.06%) 38. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 1.06%)d93.57( 98.94%) 39. (0.00000) RY*(15) C 1 s( 99.70%)p 0.00( 0.11%)d 0.00( 0.20%) 40. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 41. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 11.42%)d 7.76( 88.58%) 42. (0.00000) RY*(18) C 1 s( 6.18%)p 1.14( 7.07%)d14.03( 86.75%) 43. (0.00000) RY*(19) C 1 s( 11.29%)p 6.32( 71.37%)d 1.54( 17.34%) 44. (0.00000) RY*(20) C 1 s( 2.61%)p 0.98( 2.57%)d36.31( 94.82%) 45. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 97.14%)d 0.03( 2.86%) 46. (0.00000) RY*(22) C 1 s( 2.65%)p 0.52( 1.37%)d36.27( 95.99%) 47. (0.00673) RY*( 1) C 2 s( 9.57%)p 7.97( 76.27%)d 1.48( 14.16%) -0.0000 0.0056 0.3090 -0.0126 0.0052 0.0000 0.0000 0.0000 0.0000 0.0540 0.8164 0.0229 -0.1227 0.0157 -0.2385 0.1399 -0.0306 0.0000 0.0000 0.0000 0.0000 -0.0661 0.0717 0.1529 0.0272 0.3285 0.0063 48. (0.00438) RY*( 2) C 2 s( 0.39%)p99.99( 95.90%)d 9.42( 3.70%) 0.0000 -0.0025 0.0614 -0.0086 -0.0090 -0.0000 -0.0000 -0.0000 -0.0000 -0.0217 -0.2807 0.1621 0.0229 0.0038 -0.9006 0.1656 -0.1204 -0.0000 -0.0000 -0.0000 -0.0000 0.1219 0.1160 -0.0652 0.0008 -0.0654 -0.0131 49. (0.00250) RY*( 3) C 2 s( 0.00%)p 1.00( 13.26%)d 6.54( 86.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 -0.3320 0.1443 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5913 0.0576 0.7102 -0.0999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.00129) RY*( 4) C 2 s( 18.31%)p 1.30( 23.79%)d 3.16( 57.89%) -0.0000 0.0095 0.4227 -0.0657 0.0012 0.0000 0.0000 0.0000 0.0000 0.0076 -0.4343 -0.0208 0.0117 -0.0363 -0.0046 -0.0364 0.2146 0.0000 0.0000 0.0000 0.0000 -0.2870 -0.1750 0.4582 -0.1083 0.4939 -0.0186 51. (0.00059) RY*( 5) C 2 s( 47.74%)p 0.35( 16.67%)d 0.75( 35.59%) -0.0000 0.0126 0.6567 0.2062 -0.0590 0.0000 0.0000 0.0000 0.0000 0.0048 -0.0568 -0.1638 -0.2483 -0.0255 0.0885 0.1703 0.1935 0.0000 0.0000 0.0000 0.0000 -0.0194 0.1407 -0.1033 -0.0461 -0.5259 0.2153 52. (0.00053) RY*( 6) C 2 s( 0.00%)p 1.00( 85.21%)d 0.17( 14.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 -0.8807 -0.0137 -0.2759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0893 -0.3712 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.00021) RY*( 7) C 2 s( 20.18%)p 1.20( 24.15%)d 2.76( 55.68%) 0.0000 0.0078 -0.3151 0.3193 0.0203 -0.0000 -0.0000 -0.0000 -0.0000 -0.0257 -0.0537 -0.3156 -0.1717 -0.0223 -0.0609 0.2867 -0.1497 -0.0000 -0.0000 -0.0000 -0.0000 -0.7003 0.2386 -0.0546 -0.0430 0.0599 0.0311 54. (0.00008) RY*( 8) C 2 s( 1.25%)p73.31( 91.73%)d 5.61( 7.02%) 55. (0.00008) RY*( 9) C 2 s( 34.21%)p 0.58( 19.70%)d 1.35( 46.09%) 56. (0.00003) RY*(10) C 2 s( 23.04%)p 1.07( 24.58%)d 2.27( 52.39%) 57. (0.00000) RY*(11) C 2 s( 10.51%)p 5.90( 61.99%)d 2.62( 27.50%) 58. (0.00000) RY*(12) C 2 s( 12.50%)p 6.66( 83.26%)d 0.34( 4.24%) 59. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 91.94%)d 0.09( 8.06%) 60. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 1.06%)d93.57( 98.94%) 61. (0.00000) RY*(15) C 2 s( 99.70%)p 0.00( 0.11%)d 0.00( 0.20%) 62. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 63. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 11.42%)d 7.76( 88.58%) 64. (0.00000) RY*(18) C 2 s( 6.18%)p 1.14( 7.07%)d14.03( 86.75%) 65. (0.00000) RY*(19) C 2 s( 11.29%)p 6.32( 71.37%)d 1.54( 17.34%) 66. (0.00000) RY*(20) C 2 s( 2.61%)p 0.98( 2.57%)d36.31( 94.82%) 67. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 97.14%)d 0.03( 2.86%) 68. (0.00000) RY*(22) C 2 s( 2.65%)p 0.52( 1.37%)d36.27( 95.99%) 69. (0.00550) RY*( 1)Cl 3 s( 0.00%)p 1.00( 41.23%)d 1.43( 58.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.6333 0.0905 0.0547 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4601 0.0591 -0.6064 0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (0.00319) RY*( 2)Cl 3 s( 14.38%)p 3.31( 47.59%)d 2.65( 38.03%) -0.0000 -0.0000 -0.0065 0.3575 -0.1260 0.0068 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0132 -0.5997 -0.0142 0.0073 -0.0147 -0.0000 -0.0252 0.3041 0.1495 -0.0105 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.2408 -0.0124 -0.2646 0.0115 -0.5007 0.0370 71. (0.00081) RY*( 3)Cl 3 s( 21.41%)p 1.90( 40.59%)d 1.78( 38.00%) -0.0000 -0.0000 -0.0183 0.4545 0.0843 0.0090 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0486 -0.3089 0.1448 -0.0408 -0.0027 -0.0000 -0.0738 -0.4334 -0.2684 0.1418 0.0010 0.0000 0.0000 0.0000 0.0000 0.3873 -0.0329 0.1029 -0.0433 0.4629 0.0477 72. (0.00055) RY*( 4)Cl 3 s( 52.79%)p 0.57( 30.18%)d 0.32( 17.03%) 0.0000 0.0000 0.0005 0.6133 -0.3896 -0.0049 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0018 0.4348 0.1472 0.0559 0.0032 0.0000 0.0034 0.2107 0.0877 0.1882 -0.0212 0.0000 0.0000 0.0000 0.0000 -0.1169 0.0359 0.3628 -0.1205 -0.0869 0.0404 73. (0.00010) RY*( 5)Cl 3 s( 0.00%)p 1.00( 56.66%)d 0.77( 43.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0160 0.5331 -0.4878 0.2100 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5986 -0.2712 0.0182 -0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (0.00010) RY*( 6)Cl 3 s( 8.14%)p 6.42( 52.22%)d 4.87( 39.65%) 75. (0.00004) RY*( 7)Cl 3 s( 9.31%)p 5.47( 50.98%)d 4.26( 39.71%) 76. (0.00002) RY*( 8)Cl 3 s( 1.53%)p31.35( 48.03%)d32.93( 50.44%) 77. (0.00000) RY*( 9)Cl 3 s( 96.82%)p 0.02( 1.60%)d 0.02( 1.58%) 78. (0.00000) RY*(10)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 79. (0.00000) RY*(11)Cl 3 s( 0.13%)p99.99( 95.98%)d29.97( 3.89%) 80. (0.00000) RY*(12)Cl 3 s( 0.04%)p99.99( 99.87%)d 2.20( 0.09%) 81. (0.00000) RY*(13)Cl 3 s( 85.08%)p 0.09( 7.83%)d 0.08( 7.08%) 82. (0.00000) RY*(14)Cl 3 s( 1.12%)p71.25( 80.07%)d16.74( 18.81%) 83. (0.00000) RY*(15)Cl 3 s( 2.02%)p43.29( 87.26%)d 5.32( 10.72%) 84. (0.00000) RY*(16)Cl 3 s( 0.24%)p99.99( 99.25%)d 2.11( 0.51%) 85. (0.00000) RY*(17)Cl 3 s( 0.00%)p 1.00( 77.14%)d 0.30( 22.86%) 86. (0.00000) RY*(18)Cl 3 s( 0.00%)p 1.00( 3.21%)d30.19( 96.79%) 87. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 23.03%)d 3.34( 76.97%) 88. (0.00000) RY*(20)Cl 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 89. (0.00000) RY*(21)Cl 3 s( 0.00%)p 1.00( 98.65%)d 0.01( 1.35%) 90. (0.00000) RY*(22)Cl 3 s( 0.59%)p10.09( 5.98%)d99.99( 93.43%) 91. (0.00000) RY*(23)Cl 3 s( 5.20%)p 7.31( 37.99%)d10.93( 56.81%) 92. (0.00000) RY*(24)Cl 3 s( 0.35%)p14.91( 5.22%)d99.99( 94.43%) 93. (0.00000) RY*(25)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 94. (0.00000) RY*(26)Cl 3 s( 0.54%)p18.82( 10.08%)d99.99( 89.38%) 95. (0.00094) RY*( 1) H 4 s( 91.00%)p 0.10( 9.00%) -0.0075 0.9537 -0.0208 0.0000 -0.0785 -0.2896 96. (0.00025) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 97. (0.00023) RY*( 3) H 4 s( 46.92%)p 1.13( 53.08%) 0.0016 0.2102 0.6520 0.0000 0.5276 0.5024 98. (0.00013) RY*( 4) H 4 s( 55.26%)p 0.81( 44.74%) 0.0025 -0.1131 0.7347 -0.0000 -0.6171 -0.2581 99. (0.00003) RY*( 5) H 4 s( 6.86%)p13.58( 93.14%) 100. (0.00550) RY*( 1)Cl 5 s( 0.00%)p 1.00( 41.23%)d 1.43( 58.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.6333 0.0905 0.0547 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4601 -0.0591 -0.6064 0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. (0.00319) RY*( 2)Cl 5 s( 14.38%)p 3.31( 47.59%)d 2.65( 38.03%) -0.0000 -0.0000 -0.0065 0.3575 -0.1260 0.0068 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0132 0.5997 0.0142 -0.0073 0.0147 -0.0000 -0.0252 0.3041 0.1495 -0.0105 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.2408 0.0124 -0.2646 0.0115 -0.5007 0.0370 102. (0.00081) RY*( 3)Cl 5 s( 21.41%)p 1.90( 40.59%)d 1.78( 38.00%) -0.0000 -0.0000 -0.0183 0.4545 0.0843 0.0090 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0486 0.3089 -0.1448 0.0408 0.0027 -0.0000 -0.0738 -0.4334 -0.2684 0.1418 0.0010 0.0000 0.0000 0.0000 0.0000 -0.3873 0.0329 0.1029 -0.0433 0.4629 0.0477 103. (0.00055) RY*( 4)Cl 5 s( 52.79%)p 0.57( 30.18%)d 0.32( 17.03%) 0.0000 0.0000 0.0005 0.6133 -0.3896 -0.0049 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 -0.4348 -0.1472 -0.0559 -0.0032 0.0000 0.0034 0.2107 0.0877 0.1882 -0.0212 0.0000 0.0000 0.0000 0.0000 0.1169 -0.0359 0.3628 -0.1205 -0.0869 0.0404 104. (0.00010) RY*( 5)Cl 5 s( 0.00%)p 1.00( 56.66%)d 0.77( 43.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 -0.5331 0.4878 -0.2100 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5986 -0.2712 -0.0182 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00010) RY*( 6)Cl 5 s( 8.14%)p 6.42( 52.22%)d 4.87( 39.65%) 106. (0.00004) RY*( 7)Cl 5 s( 9.31%)p 5.47( 50.98%)d 4.26( 39.71%) 107. (0.00002) RY*( 8)Cl 5 s( 1.53%)p31.35( 48.03%)d32.93( 50.44%) 108. (0.00000) RY*( 9)Cl 5 s( 96.82%)p 0.02( 1.60%)d 0.02( 1.58%) 109. (0.00000) RY*(10)Cl 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 110. (0.00000) RY*(11)Cl 5 s( 0.13%)p99.99( 95.98%)d29.97( 3.89%) 111. (0.00000) RY*(12)Cl 5 s( 0.04%)p99.99( 99.87%)d 2.20( 0.09%) 112. (0.00000) RY*(13)Cl 5 s( 85.08%)p 0.09( 7.83%)d 0.08( 7.08%) 113. (0.00000) RY*(14)Cl 5 s( 1.12%)p71.25( 80.07%)d16.74( 18.81%) 114. (0.00000) RY*(15)Cl 5 s( 2.02%)p43.29( 87.26%)d 5.32( 10.72%) 115. (0.00000) RY*(16)Cl 5 s( 0.24%)p99.99( 99.25%)d 2.11( 0.51%) 116. (0.00000) RY*(17)Cl 5 s( 0.00%)p 1.00( 77.14%)d 0.30( 22.86%) 117. (0.00000) RY*(18)Cl 5 s( 0.00%)p 1.00( 3.21%)d30.19( 96.79%) 118. (0.00000) RY*(19)Cl 5 s( 0.00%)p 1.00( 23.03%)d 3.34( 76.97%) 119. (0.00000) RY*(20)Cl 5 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 120. (0.00000) RY*(21)Cl 5 s( 0.00%)p 1.00( 98.65%)d 0.01( 1.35%) 121. (0.00000) RY*(22)Cl 5 s( 0.59%)p10.09( 5.98%)d99.99( 93.43%) 122. (0.00000) RY*(23)Cl 5 s( 5.20%)p 7.31( 37.99%)d10.93( 56.81%) 123. (0.00000) RY*(24)Cl 5 s( 0.35%)p14.91( 5.22%)d99.99( 94.43%) 124. (0.00000) RY*(25)Cl 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 125. (0.00000) RY*(26)Cl 5 s( 0.54%)p18.82( 10.08%)d99.99( 89.38%) 126. (0.00094) RY*( 1) H 6 s( 91.00%)p 0.10( 9.00%) -0.0075 0.9537 -0.0208 0.0000 0.0785 -0.2896 127. (0.00025) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 128. (0.00023) RY*( 3) H 6 s( 46.92%)p 1.13( 53.08%) 0.0016 0.2102 0.6520 0.0000 -0.5276 0.5024 129. (0.00013) RY*( 4) H 6 s( 55.26%)p 0.81( 44.74%) 0.0025 -0.1131 0.7347 0.0000 0.6171 -0.2581 130. (0.00003) RY*( 5) H 6 s( 6.86%)p13.58( 93.14%) 131. (0.02685) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 42.82%)p 1.33( 57.04%)d 0.00( 0.14%) 0.0000 0.6538 -0.0274 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7522 0.0336 0.0046 -0.0122 -0.0573 -0.0093 0.0004 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0010 0.0026 -0.0328 -0.0105 -0.0080 -0.0105 ( 50.00%) -0.7071* C 2 s( 42.82%)p 1.33( 57.04%)d 0.00( 0.14%) 0.0000 0.6538 -0.0274 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 0.7522 -0.0336 -0.0046 0.0122 -0.0573 -0.0093 0.0004 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0026 -0.0328 -0.0105 -0.0080 -0.0105 132. (0.16965) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0258 0.0154 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0154 -0.0109 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0258 0.0154 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0154 -0.0109 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 133. (0.02372) BD*( 1) C 1 -Cl 5 ( 54.29%) 0.7368* C 1 s( 25.08%)p 2.97( 74.49%)d 0.02( 0.43%) 0.0000 -0.5007 0.0032 0.0051 0.0009 0.0000 0.0000 0.0000 0.0000 -0.4885 0.0381 0.0074 0.0097 0.7101 -0.0057 -0.0209 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0470 -0.0041 0.0282 -0.0088 -0.0351 0.0028 ( 45.71%) -0.6761*Cl 5 s( 17.47%)p 4.70( 82.14%)d 0.02( 0.39%) -0.0000 -0.0001 -0.4139 -0.0585 -0.0037 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5233 -0.0311 0.0048 0.0008 0.0001 -0.0001 -0.7378 0.0472 -0.0073 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0508 0.0066 0.0186 0.0016 -0.0294 -0.0045 134. (0.02462) BD*( 1) C 1 - H 6 ( 38.69%) 0.6220* C 1 s( 31.99%)p 2.12( 67.95%)d 0.00( 0.06%) 0.0005 -0.5649 -0.0274 -0.0017 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.4368 -0.0013 -0.0026 0.0019 -0.6990 -0.0098 -0.0023 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0128 -0.0112 0.0054 0.0002 -0.0157 -0.0082 ( 61.31%) -0.7830* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0036 -0.0005 -0.0000 0.0109 0.0169 135. (0.02372) BD*( 1) C 2 -Cl 3 ( 54.29%) 0.7368* C 2 s( 25.08%)p 2.97( 74.49%)d 0.02( 0.43%) 0.0000 -0.5007 0.0032 0.0051 0.0009 0.0000 0.0000 0.0000 0.0000 0.4885 -0.0381 -0.0074 -0.0097 0.7101 -0.0057 -0.0209 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0470 0.0041 0.0282 -0.0088 -0.0351 0.0028 ( 45.71%) -0.6761*Cl 3 s( 17.47%)p 4.70( 82.14%)d 0.02( 0.39%) -0.0000 -0.0001 -0.4139 -0.0585 -0.0037 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5233 0.0311 -0.0048 -0.0008 -0.0001 -0.0001 -0.7378 0.0472 -0.0073 -0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0508 -0.0066 0.0186 0.0016 -0.0294 -0.0045 136. (0.02462) BD*( 1) C 2 - H 4 ( 38.69%) 0.6220* C 2 s( 31.99%)p 2.12( 67.95%)d 0.00( 0.06%) -0.0005 0.5649 0.0274 0.0017 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.4368 -0.0013 -0.0026 0.0019 0.6990 0.0098 0.0023 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0128 -0.0112 -0.0054 -0.0002 0.0157 0.0082 ( 61.31%) -0.7830* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0036 0.0005 -0.0000 0.0109 -0.0169 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 90.0 270.0 95.3 270.0 5.3 95.3 90.0 5.3 2. BD ( 2) C 1 - C 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 -Cl 5 144.7 90.0 147.5 90.0 2.8 -- -- -- 5. BD ( 1) C 2 -Cl 3 144.7 270.0 147.5 270.0 2.8 -- -- -- 20. LP ( 2)Cl 3 -- -- 55.4 270.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 2)Cl 5 -- -- 55.4 90.0 -- -- -- -- 24. LP ( 3)Cl 5 -- -- 90.0 0.0 -- -- -- -- 132. BD*( 2) C 1 - C 2 90.0 270.0 90.0 0.0 90.0 90.0 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 /134. BD*( 1) C 1 - H 6 1.20 1.21 0.034 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 2 - H 4 1.20 1.21 0.034 2. BD ( 2) C 1 - C 2 / 69. RY*( 1)Cl 3 2.59 0.91 0.043 2. BD ( 2) C 1 - C 2 /100. RY*( 1)Cl 5 2.59 0.91 0.043 3. BD ( 1) C 1 -Cl 5 / 48. RY*( 2) C 2 1.88 1.58 0.049 3. BD ( 1) C 1 -Cl 5 /131. BD*( 1) C 1 - C 2 0.51 1.34 0.024 3. BD ( 1) C 1 -Cl 5 /136. BD*( 1) C 2 - H 4 2.61 1.13 0.049 4. BD ( 1) C 1 - H 6 / 47. RY*( 1) C 2 1.49 1.21 0.038 4. BD ( 1) C 1 - H 6 / 51. RY*( 5) C 2 0.66 2.27 0.035 4. BD ( 1) C 1 - H 6 /101. RY*( 2)Cl 5 1.09 1.12 0.031 4. BD ( 1) C 1 - H 6 /131. BD*( 1) C 1 - C 2 2.20 1.17 0.045 4. BD ( 1) C 1 - H 6 /133. BD*( 1) C 1 -Cl 5 1.48 0.71 0.029 4. BD ( 1) C 1 - H 6 /135. BD*( 1) C 2 -Cl 3 8.94 0.71 0.071 4. BD ( 1) C 1 - H 6 /136. BD*( 1) C 2 - H 4 0.70 0.96 0.023 5. BD ( 1) C 2 -Cl 3 / 26. RY*( 2) C 1 1.88 1.58 0.049 5. BD ( 1) C 2 -Cl 3 /131. BD*( 1) C 1 - C 2 0.51 1.34 0.024 5. BD ( 1) C 2 -Cl 3 /134. BD*( 1) C 1 - H 6 2.61 1.13 0.049 6. BD ( 1) C 2 - H 4 / 25. RY*( 1) C 1 1.49 1.21 0.038 6. BD ( 1) C 2 - H 4 / 29. RY*( 5) C 1 0.66 2.27 0.035 6. BD ( 1) C 2 - H 4 / 70. RY*( 2)Cl 3 1.09 1.12 0.031 6. BD ( 1) C 2 - H 4 /131. BD*( 1) C 1 - C 2 2.20 1.17 0.045 6. BD ( 1) C 2 - H 4 /133. BD*( 1) C 1 -Cl 5 8.94 0.71 0.071 6. BD ( 1) C 2 - H 4 /134. BD*( 1) C 1 - H 6 0.70 0.96 0.023 6. BD ( 1) C 2 - H 4 /135. BD*( 1) C 2 -Cl 3 1.48 0.71 0.029 7. CR ( 1) C 1 / 47. RY*( 1) C 2 3.12 10.76 0.164 7. CR ( 1) C 1 /131. BD*( 1) C 1 - C 2 1.58 10.73 0.117 7. CR ( 1) C 1 /133. BD*( 1) C 1 -Cl 5 2.84 10.27 0.153 7. CR ( 1) C 1 /135. BD*( 1) C 2 -Cl 3 1.38 10.27 0.107 8. CR ( 1) C 2 / 25. RY*( 1) C 1 3.12 10.76 0.164 8. CR ( 1) C 2 /131. BD*( 1) C 1 - C 2 1.58 10.73 0.117 8. CR ( 1) C 2 /133. BD*( 1) C 1 -Cl 5 1.38 10.27 0.107 8. CR ( 1) C 2 /135. BD*( 1) C 2 -Cl 3 2.84 10.27 0.153 10. CR ( 2)Cl 3 / 48. RY*( 2) C 2 1.80 11.31 0.127 10. CR ( 2)Cl 3 /131. BD*( 1) C 1 - C 2 0.53 11.07 0.069 15. CR ( 2)Cl 5 / 26. RY*( 2) C 1 1.80 11.31 0.127 15. CR ( 2)Cl 5 /131. BD*( 1) C 1 - C 2 0.53 11.07 0.069 19. LP ( 1)Cl 3 / 48. RY*( 2) C 2 2.33 1.77 0.057 19. LP ( 1)Cl 3 / 50. RY*( 4) C 2 0.64 2.23 0.034 19. LP ( 1)Cl 3 /131. BD*( 1) C 1 - C 2 1.14 1.53 0.037 19. LP ( 1)Cl 3 /136. BD*( 1) C 2 - H 4 0.61 1.31 0.025 20. LP ( 2)Cl 3 / 47. RY*( 1) C 2 1.08 0.97 0.029 20. LP ( 2)Cl 3 /131. BD*( 1) C 1 - C 2 4.81 0.94 0.060 20. LP ( 2)Cl 3 /136. BD*( 1) C 2 - H 4 5.57 0.72 0.057 21. LP ( 3)Cl 3 / 49. RY*( 3) C 2 0.96 1.26 0.032 21. LP ( 3)Cl 3 /132. BD*( 2) C 1 - C 2 17.92 0.32 0.069 22. LP ( 1)Cl 5 / 26. RY*( 2) C 1 2.33 1.77 0.057 22. LP ( 1)Cl 5 / 28. RY*( 4) C 1 0.64 2.23 0.034 22. LP ( 1)Cl 5 /131. BD*( 1) C 1 - C 2 1.14 1.53 0.037 22. LP ( 1)Cl 5 /134. BD*( 1) C 1 - H 6 0.61 1.31 0.025 23. LP ( 2)Cl 5 / 25. RY*( 1) C 1 1.08 0.97 0.029 23. LP ( 2)Cl 5 /131. BD*( 1) C 1 - C 2 4.81 0.94 0.060 23. LP ( 2)Cl 5 /134. BD*( 1) C 1 - H 6 5.57 0.72 0.057 24. LP ( 3)Cl 5 / 27. RY*( 3) C 1 0.96 1.26 0.032 24. LP ( 3)Cl 5 /132. BD*( 2) C 1 - C 2 17.92 0.32 0.069 132. BD*( 2) C 1 - C 2 / 27. RY*( 3) C 1 0.51 0.95 0.067 132. BD*( 2) C 1 - C 2 / 30. RY*( 6) C 1 0.94 0.51 0.067 132. BD*( 2) C 1 - C 2 / 49. RY*( 3) C 2 0.51 0.95 0.067 132. BD*( 2) C 1 - C 2 / 52. RY*( 6) C 2 0.94 0.51 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2Cl2) 1. BD ( 1) C 1 - C 2 1.99478 -0.82774 134(g),136(g) 2. BD ( 2) C 1 - C 2 1.98956 -0.33148 69(v),100(v) 3. BD ( 1) C 1 -Cl 5 1.99028 -0.73832 136(v),48(v),131(g) 4. BD ( 1) C 1 - H 6 1.97073 -0.56994 135(v),131(g),47(v),133(g) 101(v),136(v),51(v) 5. BD ( 1) C 2 -Cl 3 1.99028 -0.73832 134(v),26(v),131(g) 6. BD ( 1) C 2 - H 4 1.97073 -0.56994 133(v),131(g),25(v),135(g) 70(v),134(v),29(v) 7. CR ( 1) C 1 1.99860 -10.12414 47(v),133(g),131(g),135(v) 8. CR ( 1) C 2 1.99860 -10.12414 25(v),135(g),131(g),133(v) 9. CR ( 1)Cl 3 2.00000 -100.29286 10. CR ( 2)Cl 3 1.99972 -10.46905 48(v),131(v) 11. CR ( 3)Cl 3 1.99999 -7.23514 12. CR ( 4)Cl 3 1.99997 -7.23730 13. CR ( 5)Cl 3 1.99994 -7.23986 14. CR ( 1)Cl 5 2.00000 -100.29286 15. CR ( 2)Cl 5 1.99972 -10.46905 26(v),131(v) 16. CR ( 3)Cl 5 1.99999 -7.23514 17. CR ( 4)Cl 5 1.99997 -7.23730 18. CR ( 5)Cl 5 1.99994 -7.23986 19. LP ( 1)Cl 3 1.99444 -0.92761 48(v),131(v),50(v),136(v) 20. LP ( 2)Cl 3 1.96772 -0.33399 136(v),131(v),47(v) 21. LP ( 3)Cl 3 1.91152 -0.33303 132(v),49(v) 22. LP ( 1)Cl 5 1.99444 -0.92761 26(v),131(v),28(v),134(v) 23. LP ( 2)Cl 5 1.96772 -0.33399 134(v),131(v),25(v) 24. LP ( 3)Cl 5 1.91152 -0.33303 132(v),27(v) 25. RY*( 1) C 1 0.00673 0.64084 26. RY*( 2) C 1 0.00438 0.84085 27. RY*( 3) C 1 0.00250 0.93072 28. RY*( 4) C 1 0.00129 1.30601 29. RY*( 5) C 1 0.00059 1.70341 30. RY*( 6) C 1 0.00053 0.49632 31. RY*( 7) C 1 0.00021 1.11417 32. RY*( 8) C 1 0.00008 0.55487 33. RY*( 9) C 1 0.00008 1.28424 34. RY*( 10) C 1 0.00003 1.17340 35. RY*( 11) C 1 0.00000 0.92902 36. RY*( 12) C 1 0.00000 2.27988 37. RY*( 13) C 1 0.00000 2.29382 38. RY*( 14) C 1 0.00000 3.02242 39. RY*( 15) C 1 0.00000 22.62126 40. RY*( 16) C 1 0.00000 3.15026 41. RY*( 17) C 1 0.00000 1.13347 42. RY*( 18) C 1 0.00000 3.10572 43. RY*( 19) C 1 0.00000 2.38955 44. RY*( 20) C 1 0.00000 3.35369 45. RY*( 21) C 1 0.00000 0.51862 46. RY*( 22) C 1 0.00000 3.44192 47. RY*( 1) C 2 0.00673 0.64084 48. RY*( 2) C 2 0.00438 0.84085 49. RY*( 3) C 2 0.00250 0.93072 50. RY*( 4) C 2 0.00129 1.30601 51. RY*( 5) C 2 0.00059 1.70341 52. RY*( 6) C 2 0.00053 0.49632 53. RY*( 7) C 2 0.00021 1.11417 54. RY*( 8) C 2 0.00008 0.55487 55. RY*( 9) C 2 0.00008 1.28424 56. RY*( 10) C 2 0.00003 1.17340 57. RY*( 11) C 2 0.00000 0.92902 58. RY*( 12) C 2 0.00000 2.27988 59. RY*( 13) C 2 0.00000 2.29382 60. RY*( 14) C 2 0.00000 3.02242 61. RY*( 15) C 2 0.00000 22.62126 62. RY*( 16) C 2 0.00000 3.15026 63. RY*( 17) C 2 0.00000 1.13347 64. RY*( 18) C 2 0.00000 3.10572 65. RY*( 19) C 2 0.00000 2.38955 66. RY*( 20) C 2 0.00000 3.35369 67. RY*( 21) C 2 0.00000 0.51862 68. RY*( 22) C 2 0.00000 3.44192 69. RY*( 1)Cl 3 0.00550 0.57668 70. RY*( 2)Cl 3 0.00319 0.55316 71. RY*( 3)Cl 3 0.00081 0.76034 72. RY*( 4)Cl 3 0.00055 0.67810 73. RY*( 5)Cl 3 0.00010 0.43549 74. RY*( 6)Cl 3 0.00010 1.00490 75. RY*( 7)Cl 3 0.00004 1.34905 76. RY*( 8)Cl 3 0.00002 1.05196 77. RY*( 9)Cl 3 0.00000 16.18568 78. RY*( 10)Cl 3 0.00000 207.99496 79. RY*( 11)Cl 3 0.00000 2.42250 80. RY*( 12)Cl 3 0.00000 25.53927 81. RY*( 13)Cl 3 0.00000 1.57242 82. RY*( 14)Cl 3 0.00000 1.00687 83. RY*( 15)Cl 3 0.00000 2.23080 84. RY*( 16)Cl 3 0.00000 25.22613 85. RY*( 17)Cl 3 0.00000 0.93894 86. RY*( 18)Cl 3 0.00000 2.31207 87. RY*( 19)Cl 3 0.00000 0.64589 88. RY*( 20)Cl 3 0.00000 2.32243 89. RY*( 21)Cl 3 0.00000 2.16627 90. RY*( 22)Cl 3 0.00000 2.54408 91. RY*( 23)Cl 3 0.00000 1.07440 92. RY*( 24)Cl 3 0.00000 2.36129 93. RY*( 25)Cl 3 0.00000 25.32713 94. RY*( 26)Cl 3 0.00000 2.35698 95. RY*( 1) H 4 0.00094 0.98231 96. RY*( 2) H 4 0.00025 1.78195 97. RY*( 3) H 4 0.00023 2.21224 98. RY*( 4) H 4 0.00013 2.09413 99. RY*( 5) H 4 0.00003 2.56729 100. RY*( 1)Cl 5 0.00550 0.57668 101. RY*( 2)Cl 5 0.00319 0.55316 102. RY*( 3)Cl 5 0.00081 0.76034 103. RY*( 4)Cl 5 0.00055 0.67810 104. RY*( 5)Cl 5 0.00010 0.43549 105. RY*( 6)Cl 5 0.00010 1.00490 106. RY*( 7)Cl 5 0.00004 1.34905 107. RY*( 8)Cl 5 0.00002 1.05196 108. RY*( 9)Cl 5 0.00000 16.18568 109. RY*( 10)Cl 5 0.00000 207.99496 110. RY*( 11)Cl 5 0.00000 2.42250 111. RY*( 12)Cl 5 0.00000 25.53927 112. RY*( 13)Cl 5 0.00000 1.57242 113. RY*( 14)Cl 5 0.00000 1.00687 114. RY*( 15)Cl 5 0.00000 2.23080 115. RY*( 16)Cl 5 0.00000 25.22613 116. RY*( 17)Cl 5 0.00000 0.93894 117. RY*( 18)Cl 5 0.00000 2.31207 118. RY*( 19)Cl 5 0.00000 0.64589 119. RY*( 20)Cl 5 0.00000 2.32243 120. RY*( 21)Cl 5 0.00000 2.16627 121. RY*( 22)Cl 5 0.00000 2.54408 122. RY*( 23)Cl 5 0.00000 1.07440 123. RY*( 24)Cl 5 0.00000 2.36129 124. RY*( 25)Cl 5 0.00000 25.32713 125. RY*( 26)Cl 5 0.00000 2.35698 126. RY*( 1) H 6 0.00094 0.98231 127. RY*( 2) H 6 0.00025 1.78195 128. RY*( 3) H 6 0.00023 2.21224 129. RY*( 4) H 6 0.00013 2.09413 130. RY*( 5) H 6 0.00003 2.56729 131. BD*( 1) C 1 - C 2 0.02685 0.60212 132. BD*( 2) C 1 - C 2 0.16965 -0.01713 30(g),52(g),27(g),49(g) 133. BD*( 1) C 1 -Cl 5 0.02372 0.14183 134. BD*( 1) C 1 - H 6 0.02462 0.38716 135. BD*( 1) C 2 -Cl 3 0.02372 0.14183 136. BD*( 1) C 2 - H 4 0.02462 0.38716 ------------------------------- Total Lewis 47.65016 ( 99.2712%) Valence non-Lewis 0.29320 ( 0.6108%) Rydberg non-Lewis 0.05664 ( 0.1180%) ------------------------------- 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 c is-1,2-dichloroethylene\\0,1\C\C,1,1.323652\Cl,2,1.731557261,1,125.338 746\H,2,1.080689538,1,120.5863433,3,180.,0\Cl,1,1.731557261,2,125.3387 46,3,0.,0\H,1,1.080689538,2,120.5863433,3,180.,0\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-997.8660717\RMSD=1.959e-09\Dipole=-0.7434204,0.,0. \Quadrupole=2.7551731,-1.8435201,-0.911653,0.,0.,0.\PG=C02V [SGV(C2H2C l2)]\\@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 1 minutes 32.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:36:34 2026.