Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385463/Gau-84261.inp" -scrdir="/scratch/webmo-1704971/385463/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 84262. 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 geminal-1,2-dichloroethylene ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 1.32152 B2 1.08067 B3 1.08067 B4 1.74033 B5 1.74033 A1 120.45166 A2 120.45166 A3 122.9483 A4 122.9483 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 1.321523 3 1 0 0.931603 0.000000 1.869221 4 1 0 -0.931603 0.000000 1.869221 5 17 0 1.460418 0.000000 -0.946534 6 17 0 -1.460418 0.000000 -0.946534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321523 0.000000 3 H 2.088509 1.080674 0.000000 4 H 2.088509 1.080674 1.863206 0.000000 5 Cl 1.740330 2.697574 2.864982 3.694623 0.000000 6 Cl 1.740330 2.697574 3.694623 2.864982 2.920836 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] 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 -0.000000 0.427387 2 6 0 -0.000000 -0.000000 1.748910 3 1 0 -0.000000 0.931603 2.296608 4 1 0 -0.000000 -0.931603 2.296608 5 17 0 0.000000 1.460418 -0.519147 6 17 0 -0.000000 -1.460418 -0.519147 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4261331 3.3487895 2.3080033 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 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 **** 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 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 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 42 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 189.1728468804 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 5.77D-05 NBF= 56 15 23 42 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 56 15 23 42 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) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=58976650. 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) = -997.863635918 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57701-101.57700 -10.30096 -10.19816 -9.49107 Alpha occ. eigenvalues -- -9.49105 -7.25596 -7.25596 -7.24583 -7.24583 Alpha occ. eigenvalues -- -7.24545 -7.24545 -0.92895 -0.84847 -0.76600 Alpha occ. eigenvalues -- -0.58115 -0.50602 -0.48451 -0.41788 -0.41418 Alpha occ. eigenvalues -- -0.35400 -0.34121 -0.32360 -0.27452 Alpha virt. eigenvalues -- -0.03687 -0.02197 0.00923 0.00949 0.03157 Alpha virt. eigenvalues -- 0.03594 0.06341 0.07149 0.08558 0.09221 Alpha virt. eigenvalues -- 0.09247 0.09402 0.11538 0.11826 0.13876 Alpha virt. eigenvalues -- 0.14709 0.14864 0.18184 0.20489 0.23252 Alpha virt. eigenvalues -- 0.24002 0.28182 0.35622 0.36012 0.36918 Alpha virt. eigenvalues -- 0.40052 0.40545 0.41826 0.43161 0.43432 Alpha virt. eigenvalues -- 0.44088 0.44439 0.45708 0.47096 0.49321 Alpha virt. eigenvalues -- 0.50098 0.52232 0.55437 0.61159 0.62105 Alpha virt. eigenvalues -- 0.62372 0.66191 0.68249 0.70476 0.73476 Alpha virt. eigenvalues -- 0.74247 0.77813 0.83813 0.86540 0.89838 Alpha virt. eigenvalues -- 0.93117 1.02510 1.04570 1.16053 1.18464 Alpha virt. eigenvalues -- 1.18802 1.30930 1.37499 1.37981 1.42600 Alpha virt. eigenvalues -- 1.68507 1.88288 1.95312 2.08867 2.22051 Alpha virt. eigenvalues -- 2.25419 2.27401 2.30403 2.30480 2.33446 Alpha virt. eigenvalues -- 2.33536 2.35427 2.39619 2.40227 2.41354 Alpha virt. eigenvalues -- 2.46029 2.48295 2.49189 2.54290 2.55126 Alpha virt. eigenvalues -- 2.65440 2.67281 2.74415 2.77340 2.84274 Alpha virt. eigenvalues -- 2.90158 3.02317 3.07914 3.20564 3.23645 Alpha virt. eigenvalues -- 3.32289 3.32752 3.39888 3.42340 3.62057 Alpha virt. eigenvalues -- 3.62457 3.73820 3.74271 4.13165 4.62523 Alpha virt. eigenvalues -- 9.75527 9.84417 23.55909 24.04593 25.79335 Alpha virt. eigenvalues -- 25.85919 25.92633 26.08823 26.91029 27.34981 Alpha virt. eigenvalues -- 215.74895 215.84753 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -101.57701-101.57700 -10.30096 -10.19816 -9.49107 1 1 C 1S 0.00000 0.00000 0.56305 -0.00268 0.00000 2 2S 0.00000 -0.00001 0.46342 -0.00197 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00003 0.00000 0.00000 0.00000 0.00045 5 2PZ 0.00000 -0.00003 -0.00194 0.00082 0.00000 6 3S 0.00000 0.00003 0.01989 0.00063 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00001 0.00000 0.00000 0.00000 -0.00031 9 3PZ 0.00000 0.00008 0.00598 -0.00333 0.00000 10 4S 0.00000 0.00010 -0.00768 -0.00913 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00060 0.00000 0.00000 0.00000 0.01113 13 4PZ 0.00000 -0.00055 0.00337 -0.00360 0.00000 14 5S 0.00000 0.00123 0.04514 0.03082 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00104 0.00000 0.00000 0.00000 -0.02333 17 5PZ 0.00000 0.00177 0.02078 0.01321 0.00000 18 6D 0 0.00000 0.00000 0.00093 -0.00030 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.00034 21 6D+2 0.00000 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111 7PZ -0.00000 0.00000 0.00000 0.00000 0.00000 112 8PX -0.00000 0.00000 0.00000 0.00000 0.00000 113 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 9PZ -0.00000 0.00000 0.00000 0.00000 0.00000 118 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 10PZ -0.00000 0.00000 0.00000 0.00000 0.00000 121 11PX 0.00003 0.00000 0.00000 0.00000 0.00000 122 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 11PZ -0.00000 0.00000 0.00000 0.00000 0.00000 124 12PX -0.00007 0.00000 0.00000 0.00000 0.00000 125 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 128 13D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 129 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 130 13D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 131 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 132 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 133 14D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 134 14D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 135 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 136 14D-2 0.00007 -0.00000 -0.00000 0.00000 0.00000 106 107 108 109 110 106 5S 0.81409 107 6S 0.62004 0.76472 108 7S -0.07259 -0.13384 0.07375 109 7PX 0.00000 0.00000 0.00000 0.00143 110 7PY 0.00000 0.00000 0.00000 0.00000 0.00804 111 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 8PX 0.00000 0.00000 0.00000 0.00029 0.00000 113 8PY 0.00000 0.00000 0.00000 0.00000 0.00031 114 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 9PX 0.00000 0.00000 0.00000 -0.00006 -0.00000 116 9PY 0.00000 0.00000 0.00000 -0.00000 -0.00007 117 9PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 118 10PX 0.00000 0.00000 0.00000 -0.00133 -0.00000 119 10PY 0.00000 0.00000 0.00000 -0.00000 -0.00144 120 10PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 121 11PX 0.00000 0.00000 0.00000 -0.00821 -0.00000 122 11PY 0.00000 0.00000 0.00000 -0.00000 -0.00883 123 11PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 124 12PX 0.00000 0.00000 0.00000 -0.01259 -0.00000 125 12PY 0.00000 0.00000 0.00000 -0.00000 -0.01174 126 12PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 127 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 128 13D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 129 13D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 130 13D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 131 13D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 132 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 133 14D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 134 14D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 135 14D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 136 14D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 7PZ 0.00484 112 8PX 0.00000 1.39950 113 8PY 0.00000 0.00000 1.37533 114 8PZ 0.00030 0.00000 0.00000 1.39154 115 9PX -0.00000 0.24849 0.00000 0.00000 0.16357 116 9PY -0.00000 0.00000 0.24354 0.00000 0.00000 117 9PZ -0.00007 0.00000 0.00000 0.24682 0.00000 118 10PX -0.00000 -0.02199 -0.00000 -0.00000 0.00242 119 10PY -0.00000 0.00000 -0.00430 0.00000 0.00000 120 10PZ -0.00139 -0.00000 0.00000 -0.01623 0.00000 121 11PX -0.00000 -0.07130 -0.00000 -0.00000 0.01243 122 11PY -0.00000 0.00000 -0.05217 0.00000 0.00000 123 11PZ -0.00877 -0.00000 0.00000 -0.06477 0.00000 124 12PX -0.00000 -0.01148 -0.00000 -0.00000 0.00243 125 12PY -0.00000 0.00000 -0.00693 0.00000 0.00000 126 12PZ -0.01513 -0.00000 0.00000 -0.00992 0.00000 127 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 128 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 129 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 130 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 131 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 132 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 133 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 134 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 135 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 136 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 9PY 0.15984 117 9PZ 0.00000 0.16229 118 10PX 0.00000 0.00000 0.14406 119 10PY 0.00080 0.00000 0.00000 0.11109 120 10PZ 0.00000 0.00189 0.00000 0.00000 0.13337 121 11PX 0.00000 0.00000 0.22281 0.00000 0.00000 122 11PY 0.00901 0.00000 0.00000 0.16168 0.00000 123 11PZ 0.00000 0.01125 0.00000 0.00000 0.20230 124 12PX 0.00000 0.00000 0.04981 0.00000 0.00000 125 12PY 0.00146 0.00000 0.00000 0.03015 0.00000 126 12PZ 0.00000 0.00210 0.00000 0.00000 0.04304 127 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 128 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 129 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 130 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 131 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 132 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 133 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 134 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 135 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 136 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 11PX 0.64405 122 11PY 0.00000 0.44624 123 11PZ 0.00000 0.00000 0.57584 124 12PX 0.25293 0.00000 0.00000 0.25193 125 12PY 0.00000 0.14590 0.00000 0.00000 0.12842 126 12PZ 0.00000 0.00000 0.21594 0.00000 0.00000 127 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 128 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 129 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 130 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 131 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 132 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 133 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 134 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 135 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 136 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 12PZ 0.20836 127 13D 0 0.00000 0.00019 128 13D+1 0.00000 0.00000 0.00020 129 13D-1 0.00000 -0.00000 0.00000 0.00110 130 13D+2 0.00000 0.00000 0.00000 0.00000 0.00069 131 13D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 132 14D 0 0.00000 0.00017 0.00000 0.00000 -0.00000 133 14D+1 0.00000 0.00000 0.00022 0.00000 0.00000 134 14D-1 0.00000 -0.00000 0.00000 0.00089 0.00000 135 14D+2 0.00000 0.00000 0.00000 0.00000 0.00056 136 14D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 131 132 133 134 135 131 13D-2 0.00035 132 14D 0 0.00000 0.00085 133 14D+1 -0.00000 0.00000 0.00123 134 14D-1 0.00000 0.00000 0.00000 0.00361 135 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00237 136 14D-2 0.00039 0.00000 -0.00000 0.00000 0.00000 136 136 14D-2 0.00204 Gross orbital populations: 1 1 1 C 1S 1.10362 2 2S 0.88540 3 2PX 0.20325 4 2PY 0.15854 5 2PZ 0.23754 6 3S 0.79400 7 3PX 0.48682 8 3PY 0.42228 9 3PZ 0.52514 10 4S 0.38795 11 4PX 0.34051 12 4PY 0.03293 13 4PZ 0.05483 14 5S -0.33359 15 5PX -0.00343 16 5PY 0.11206 17 5PZ 0.05167 18 6D 0 0.00567 19 6D+1 0.00322 20 6D-1 0.00601 21 6D+2 0.00216 22 6D-2 0.00135 23 7D 0 0.04509 24 7D+1 0.03841 25 7D-1 0.08695 26 7D+2 0.02138 27 7D-2 0.03275 28 2 C 1S 1.10319 29 2S 0.88541 30 2PX 0.18217 31 2PY 0.23585 32 2PZ 0.24311 33 3S 0.76913 34 3PX 0.42957 35 3PY 0.49585 36 3PZ 0.50889 37 4S 0.43471 38 4PX 0.36914 39 4PY 0.26893 40 4PZ 0.17946 41 5S 0.43450 42 5PX 0.02590 43 5PY 0.01944 44 5PZ 0.09486 45 6D 0 0.00505 46 6D+1 0.00217 47 6D-1 0.00354 48 6D+2 0.00171 49 6D-2 0.00002 50 7D 0 0.00389 51 7D+1 0.01503 52 7D-1 0.02249 53 7D+2 -0.00025 54 7D-2 -0.00035 55 3 H 1S 0.27631 56 2S 0.50427 57 3S 0.06076 58 4PX 0.00650 59 4PY 0.01395 60 4PZ 0.00706 61 4 H 1S 0.27631 62 2S 0.50427 63 3S 0.06076 64 4PX 0.00650 65 4PY 0.01395 66 4PZ 0.00706 67 5 Cl 1S 0.77728 68 2S 1.18770 69 3S 0.89266 70 4S 1.09037 71 5S 1.01583 72 6S 1.05179 73 7S -0.19679 74 7PX -0.02125 75 7PY -0.02946 76 7PZ -0.01367 77 8PX 1.54304 78 8PY 1.55034 79 8PZ 1.54548 80 9PX 0.42939 81 9PY 0.41581 82 9PZ 0.42480 83 10PX 0.39768 84 10PY 0.32311 85 10PZ 0.37356 86 11PX 1.06097 87 11PY 0.82711 88 11PZ 0.98244 89 12PX 0.50115 90 12PY 0.28927 91 12PZ 0.43073 92 13D 0 0.00062 93 13D+1 0.00065 94 13D-1 0.00349 95 13D+2 0.00221 96 13D-2 0.00115 97 14D 0 0.00579 98 14D+1 0.00656 99 14D-1 0.01882 100 14D+2 0.01363 101 14D-2 0.01090 102 6 Cl 1S 0.77728 103 2S 1.18770 104 3S 0.89266 105 4S 1.09037 106 5S 1.01583 107 6S 1.05179 108 7S -0.19679 109 7PX -0.02125 110 7PY -0.02946 111 7PZ -0.01367 112 8PX 1.54304 113 8PY 1.55034 114 8PZ 1.54548 115 9PX 0.42939 116 9PY 0.41581 117 9PZ 0.42480 118 10PX 0.39768 119 10PY 0.32311 120 10PZ 0.37356 121 11PX 1.06097 122 11PY 0.82711 123 11PZ 0.98244 124 12PX 0.50115 125 12PY 0.28927 126 12PZ 0.43073 127 13D 0 0.00062 128 13D+1 0.00065 129 13D-1 0.00349 130 13D+2 0.00221 131 13D-2 0.00115 132 14D 0 0.00579 133 14D+1 0.00656 134 14D-1 0.01882 135 14D+2 0.01363 136 14D-2 0.01090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.769267 0.487047 -0.031684 -0.031684 0.254793 0.254793 2 C 0.487047 5.438300 0.400349 0.400349 0.003688 0.003688 3 H -0.031684 0.400349 0.535683 -0.032438 -0.011528 0.008464 4 H -0.031684 0.400349 -0.032438 0.535683 0.008464 -0.011528 5 Cl 0.254793 0.003688 -0.011528 0.008464 16.740241 -0.082480 6 Cl 0.254793 0.003688 0.008464 -0.011528 -0.082480 16.740241 Mulliken charges: 1 1 C 0.297467 2 C -0.733421 3 H 0.131154 4 H 0.131154 5 Cl 0.086823 6 Cl 0.086823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297467 2 C -0.471112 5 Cl 0.086823 6 Cl 0.086823 Electronic spatial extent (au): = 486.5046 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.3814 Tot= 1.3814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9728 YY= -36.4881 ZZ= -34.1633 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4314 YY= 0.0533 ZZ= 2.3781 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8675 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1657 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0934 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.9724 YYYY= -354.2752 ZZZZ= -212.0995 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.5957 XXZZ= -49.8182 YYZZ= -88.1536 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.891728468804D+02 E-N=-2.745623342638D+03 KE= 9.953447334584D+02 Symmetry A1 KE= 4.841513566871D+02 Symmetry A2 KE= 4.595321977518D+01 Symmetry B1 KE= 4.786624132191D+01 Symmetry B2 KE= 4.173739156742D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.577006 137.005364 2 (A1)--O -101.577005 137.005464 3 (A1)--O -10.300964 15.963109 4 (A1)--O -10.198160 15.952369 5 (B2)--O -9.491073 21.496812 6 (A1)--O -9.491054 21.496945 7 (B2)--O -7.255958 20.533291 8 (A1)--O -7.255957 20.533530 9 (A2)--O -7.245826 20.551252 10 (B1)--O -7.245826 20.551197 11 (B2)--O -7.245449 20.551763 12 (A1)--O -7.245448 20.551767 13 (A1)--O -0.928947 2.441227 14 (B2)--O -0.848474 3.170926 15 (A1)--O -0.765997 2.062082 16 (A1)--O -0.581152 2.046573 17 (B2)--O -0.506024 1.636494 18 (A1)--O -0.484505 1.699727 19 (B1)--O -0.417884 1.635787 20 (B2)--O -0.414176 1.739741 21 (A1)--O -0.354003 2.322886 22 (A2)--O -0.341212 2.425358 23 (B2)--O -0.323604 2.552568 24 (B1)--O -0.274517 1.746136 25 (B1)--V -0.036873 1.278336 26 (A1)--V -0.021966 2.093422 27 (A1)--V 0.009234 0.476661 28 (B2)--V 0.009494 1.318332 29 (A1)--V 0.031573 0.332966 30 (B2)--V 0.035944 0.326095 31 (B1)--V 0.063410 0.502958 32 (A1)--V 0.071487 0.322036 33 (A1)--V 0.085581 0.416597 34 (B1)--V 0.092214 0.338102 35 (A2)--V 0.092465 0.335077 36 (B2)--V 0.094020 0.934875 37 (A1)--V 0.115378 0.713928 38 (B2)--V 0.118265 0.411016 39 (B2)--V 0.138756 0.492988 40 (A1)--V 0.147091 0.508761 41 (B1)--V 0.148643 0.340190 42 (A1)--V 0.181837 0.698805 43 (A1)--V 0.204889 0.628475 44 (B2)--V 0.232522 0.635353 45 (B2)--V 0.240022 0.937566 46 (A1)--V 0.281824 1.154287 47 (A1)--V 0.356222 1.058196 48 (A2)--V 0.360119 1.392356 49 (B2)--V 0.369176 1.255394 50 (B1)--V 0.400523 1.516025 51 (A1)--V 0.405446 1.727684 52 (B2)--V 0.418264 1.547864 53 (B1)--V 0.431613 1.546699 54 (A1)--V 0.434323 1.493465 55 (A2)--V 0.440884 1.534043 56 (B2)--V 0.444387 1.676288 57 (A1)--V 0.457082 1.519383 58 (B1)--V 0.470964 1.628019 59 (A2)--V 0.493207 1.724984 60 (A1)--V 0.500979 1.621705 61 (B2)--V 0.522323 1.600488 62 (B1)--V 0.554366 1.643278 63 (A1)--V 0.611592 1.893380 64 (B2)--V 0.621050 1.832998 65 (A2)--V 0.623718 1.334547 66 (B1)--V 0.661909 1.502776 67 (A1)--V 0.682488 1.987430 68 (B2)--V 0.704762 1.644285 69 (B2)--V 0.734764 2.609120 70 (A1)--V 0.742469 2.715361 71 (A1)--V 0.778131 1.874111 72 (A1)--V 0.838132 2.471887 73 (B1)--V 0.865405 1.734646 74 (B2)--V 0.898380 1.761458 75 (A1)--V 0.931169 2.093452 76 (B2)--V 1.025103 2.015557 77 (A2)--V 1.045702 1.972271 78 (A1)--V 1.160526 3.377327 79 (B1)--V 1.184644 1.918283 80 (B2)--V 1.188017 3.741923 81 (A1)--V 1.309301 2.805919 82 (B2)--V 1.374989 2.712090 83 (A1)--V 1.379809 2.586355 84 (A1)--V 1.426002 3.408729 85 (B1)--V 1.685070 2.367111 86 (A2)--V 1.882881 2.898510 87 (B2)--V 1.953116 3.437867 88 (A1)--V 2.088665 3.425865 89 (B1)--V 2.220514 8.198952 90 (B2)--V 2.254191 7.578997 91 (A2)--V 2.274007 7.865326 92 (A1)--V 2.304025 7.247827 93 (B2)--V 2.304800 6.280400 94 (A1)--V 2.334458 5.262810 95 (B1)--V 2.335364 5.742594 96 (A2)--V 2.354268 5.796196 97 (A1)--V 2.396191 5.880816 98 (B2)--V 2.402270 5.031396 99 (B2)--V 2.413543 6.025463 100 (A2)--V 2.460291 5.605583 101 (B1)--V 2.482954 5.605655 102 (A1)--V 2.491888 5.657302 103 (B2)--V 2.542904 5.628676 104 (A1)--V 2.551264 5.782526 105 (B2)--V 2.654398 5.985739 106 (B1)--V 2.672806 6.352109 107 (A1)--V 2.744153 4.442802 108 (B2)--V 2.773396 5.330573 109 (B1)--V 2.842741 6.338523 110 (A1)--V 2.901576 7.458405 111 (A1)--V 3.023167 4.776269 112 (B1)--V 3.079135 4.818272 113 (A2)--V 3.205642 4.906048 114 (B2)--V 3.236452 6.552601 115 (A1)--V 3.322889 6.620898 116 (B2)--V 3.327518 6.418097 117 (A2)--V 3.398876 5.116573 118 (A1)--V 3.423397 6.552435 119 (A1)--V 3.620569 5.826873 120 (B1)--V 3.624566 5.457651 121 (B2)--V 3.738202 5.782762 122 (A1)--V 3.742709 5.924620 123 (B2)--V 4.131651 6.249687 124 (A1)--V 4.625226 7.214055 125 (A1)--V 9.755272 37.237150 126 (B2)--V 9.844171 37.281512 127 (A1)--V 23.559087 60.181633 128 (A1)--V 24.045932 60.341101 129 (B1)--V 25.793345 43.987138 130 (A2)--V 25.859195 44.131552 131 (B2)--V 25.926330 44.281007 132 (A1)--V 26.088231 44.660999 133 (B2)--V 26.910285 46.568659 134 (A1)--V 27.349806 47.625932 135 (A1)--V 215.748949 553.132773 136 (B2)--V 215.847525 553.241675 Total kinetic energy from orbitals= 9.953447334584D+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 geminal-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) 1.99858 -10.19591 2 C 1 S Val( 2S) 1.01192 -0.33836 3 C 1 S Ryd( 3S) 0.00151 0.79171 4 C 1 S Ryd( 4S) 0.00005 1.41784 5 C 1 S Ryd( 5S) 0.00000 22.05806 6 C 1 px Val( 2p) 1.12686 -0.19922 7 C 1 px Ryd( 3p) 0.00168 0.46499 8 C 1 px Ryd( 4p) 0.00052 0.64629 9 C 1 px Ryd( 5p) 0.00001 2.31990 10 C 1 py Val( 2p) 0.89185 -0.22343 11 C 1 py Ryd( 3p) 0.00794 0.64115 12 C 1 py Ryd( 4p) 0.00089 0.90786 13 C 1 py Ryd( 5p) 0.00011 2.40955 14 C 1 pz Val( 2p) 1.05158 -0.18575 15 C 1 pz Ryd( 3p) 0.01200 0.52479 16 C 1 pz Ryd( 4p) 0.00017 0.94661 17 C 1 pz Ryd( 5p) 0.00041 2.70037 18 C 1 dxy Ryd( 3d) 0.00307 0.79923 19 C 1 dxy Ryd( 4d) 0.00001 3.18061 20 C 1 dxz Ryd( 3d) 0.00161 1.01619 21 C 1 dxz Ryd( 4d) 0.00035 3.16620 22 C 1 dyz Ryd( 3d) 0.00370 1.27110 23 C 1 dyz Ryd( 4d) 0.00016 3.48063 24 C 1 dx2y2 Ryd( 3d) 0.00370 1.08636 25 C 1 dx2y2 Ryd( 4d) 0.00005 3.33569 26 C 1 dz2 Ryd( 3d) 0.00259 1.46690 27 C 1 dz2 Ryd( 4d) 0.00042 3.48643 28 C 2 S Cor( 1S) 1.99880 -10.04700 29 C 2 S Val( 2S) 1.04562 -0.24198 30 C 2 S Ryd( 4S) 0.00191 0.71294 31 C 2 S Ryd( 3S) 0.00035 0.51085 32 C 2 S Ryd( 5S) 0.00000 22.96286 33 C 2 px Val( 2p) 1.01270 -0.14633 34 C 2 px Ryd( 4p) 0.00251 0.39089 35 C 2 px Ryd( 3p) 0.00020 0.29938 36 C 2 px Ryd( 5p) 0.00002 2.71283 37 C 2 py Val( 2p) 1.19713 -0.08713 38 C 2 py Ryd( 4p) 0.00364 0.73195 39 C 2 py Ryd( 3p) 0.00024 0.22580 40 C 2 py Ryd( 5p) 0.00002 3.27743 41 C 2 pz Val( 2p) 1.13982 -0.13289 42 C 2 pz Ryd( 4p) 0.00260 0.42444 43 C 2 pz Ryd( 3p) 0.00014 0.26779 44 C 2 pz Ryd( 5p) 0.00023 3.42337 45 C 2 dxy Ryd( 3d) 0.00014 1.32386 46 C 2 dxy Ryd( 4d) 0.00003 2.53786 47 C 2 dxz Ryd( 3d) 0.00077 1.59619 48 C 2 dxz Ryd( 4d) 0.00004 2.64658 49 C 2 dyz Ryd( 3d) 0.00100 1.95564 50 C 2 dyz Ryd( 4d) 0.00006 2.81674 51 C 2 dx2y2 Ryd( 3d) 0.00163 1.70833 52 C 2 dx2y2 Ryd( 4d) 0.00010 2.76764 53 C 2 dz2 Ryd( 3d) 0.00273 2.15533 54 C 2 dz2 Ryd( 4d) 0.00002 2.95556 55 H 3 S Val( 1S) 0.77912 0.01356 56 H 3 S Ryd( 2S) 0.00087 0.69924 57 H 3 S Ryd( 3S) 0.00014 1.99732 58 H 3 px Ryd( 2p) 0.00024 1.79042 59 H 3 py Ryd( 2p) 0.00026 2.66189 60 H 3 pz Ryd( 2p) 0.00016 2.40989 61 H 4 S Val( 1S) 0.77912 0.01356 62 H 4 S Ryd( 2S) 0.00087 0.69924 63 H 4 S Ryd( 3S) 0.00014 1.99732 64 H 4 px Ryd( 2p) 0.00024 1.79042 65 H 4 py Ryd( 2p) 0.00026 2.66189 66 H 4 pz Ryd( 2p) 0.00016 2.40989 67 Cl 5 S Cor( 1S) 2.00000 -100.21863 68 Cl 5 S Cor( 2S) 1.99961 -10.51220 69 Cl 5 S Val( 3S) 1.83486 -1.03146 70 Cl 5 S Ryd( 4S) 0.00247 0.91662 71 Cl 5 S Ryd( 5S) 0.00017 1.09474 72 Cl 5 S Ryd( 6S) 0.00000 16.75241 73 Cl 5 S Ryd( 7S) 0.00000 207.94931 74 Cl 5 px Cor( 2p) 1.99999 -7.24112 75 Cl 5 px Val( 3p) 1.91828 -0.33805 76 Cl 5 px Ryd( 4p) 0.00252 0.39815 77 Cl 5 px Ryd( 5p) 0.00009 0.96570 78 Cl 5 px Ryd( 6p) 0.00001 1.94312 79 Cl 5 px Ryd( 7p) 0.00000 25.31801 80 Cl 5 py Cor( 2p) 1.99992 -7.24686 81 Cl 5 py Val( 3p) 1.42963 -0.30689 82 Cl 5 py Ryd( 4p) 0.00391 0.38708 83 Cl 5 py Ryd( 5p) 0.00008 1.02199 84 Cl 5 py Ryd( 6p) 0.00004 2.45937 85 Cl 5 py Ryd( 7p) 0.00000 25.56819 86 Cl 5 pz Cor( 2p) 1.99996 -7.24306 87 Cl 5 pz Val( 3p) 1.74740 -0.32528 88 Cl 5 pz Ryd( 4p) 0.00253 0.40346 89 Cl 5 pz Ryd( 5p) 0.00015 1.06687 90 Cl 5 pz Ryd( 6p) 0.00003 2.23089 91 Cl 5 pz Ryd( 7p) 0.00000 25.47557 92 Cl 5 dxy Ryd( 3d) 0.00205 0.77509 93 Cl 5 dxy Ryd( 4d) 0.00001 2.33544 94 Cl 5 dxz Ryd( 3d) 0.00149 0.70571 95 Cl 5 dxz Ryd( 4d) 0.00004 2.23945 96 Cl 5 dyz Ryd( 3d) 0.00351 1.22856 97 Cl 5 dyz Ryd( 4d) 0.00003 2.63559 98 Cl 5 dx2y2 Ryd( 3d) 0.00213 1.04964 99 Cl 5 dx2y2 Ryd( 4d) 0.00004 2.50666 100 Cl 5 dz2 Ryd( 3d) 0.00110 0.87929 101 Cl 5 dz2 Ryd( 4d) 0.00005 2.40362 102 Cl 6 S Cor( 1S) 2.00000 -100.21863 103 Cl 6 S Cor( 2S) 1.99961 -10.51220 104 Cl 6 S Val( 3S) 1.83486 -1.03146 105 Cl 6 S Ryd( 4S) 0.00247 0.91662 106 Cl 6 S Ryd( 5S) 0.00017 1.09474 107 Cl 6 S Ryd( 6S) 0.00000 16.75241 108 Cl 6 S Ryd( 7S) 0.00000 207.94931 109 Cl 6 px Cor( 2p) 1.99999 -7.24112 110 Cl 6 px Val( 3p) 1.91828 -0.33805 111 Cl 6 px Ryd( 4p) 0.00252 0.39815 112 Cl 6 px Ryd( 5p) 0.00009 0.96570 113 Cl 6 px Ryd( 6p) 0.00001 1.94312 114 Cl 6 px Ryd( 7p) 0.00000 25.31801 115 Cl 6 py Cor( 2p) 1.99992 -7.24686 116 Cl 6 py Val( 3p) 1.42963 -0.30689 117 Cl 6 py Ryd( 4p) 0.00391 0.38708 118 Cl 6 py Ryd( 5p) 0.00008 1.02199 119 Cl 6 py Ryd( 6p) 0.00004 2.45937 120 Cl 6 py Ryd( 7p) 0.00000 25.56819 121 Cl 6 pz Cor( 2p) 1.99996 -7.24306 122 Cl 6 pz Val( 3p) 1.74740 -0.32528 123 Cl 6 pz Ryd( 4p) 0.00253 0.40346 124 Cl 6 pz Ryd( 5p) 0.00015 1.06687 125 Cl 6 pz Ryd( 6p) 0.00003 2.23089 126 Cl 6 pz Ryd( 7p) 0.00000 25.47557 127 Cl 6 dxy Ryd( 3d) 0.00205 0.77509 128 Cl 6 dxy Ryd( 4d) 0.00001 2.33544 129 Cl 6 dxz Ryd( 3d) 0.00149 0.70571 130 Cl 6 dxz Ryd( 4d) 0.00004 2.23945 131 Cl 6 dyz Ryd( 3d) 0.00351 1.22856 132 Cl 6 dyz Ryd( 4d) 0.00003 2.63559 133 Cl 6 dx2y2 Ryd( 3d) 0.00213 1.04964 134 Cl 6 dx2y2 Ryd( 4d) 0.00004 2.50666 135 Cl 6 dz2 Ryd( 3d) 0.00110 0.87929 136 Cl 6 dz2 Ryd( 4d) 0.00005 2.40362 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 -0.12174 1.99858 4.08221 0.04095 6.12174 C 2 -0.41243 1.99880 4.39526 0.01837 6.41243 H 3 0.21920 0.00000 0.77912 0.00167 0.78080 H 4 0.21920 0.00000 0.77912 0.00167 0.78080 Cl 5 0.04788 9.99948 6.93017 0.02247 16.95212 Cl 6 0.04788 9.99948 6.93017 0.02247 16.95212 ======================================================================= * Total * -0.00000 23.99634 23.89607 0.10759 48.00000 Natural Population -------------------------------------------------------- Core 23.99634 ( 99.9847% of 24) Valence 23.89607 ( 99.5670% of 24) Natural Minimal Basis 47.89241 ( 99.7758% of 48) Natural Rydberg Basis 0.10759 ( 0.2242% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.07)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.05)2p( 3.35)3d( 0.01)4p( 0.01) H 3 1S( 0.78) H 4 1S( 0.78) Cl 5 [core]3S( 1.83)3p( 5.10)3d( 0.01)4p( 0.01) Cl 6 [core]3S( 1.83)3p( 5.10)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 47.61405 0.38595 12 6 0 6 0 1 0.11 2(2) 1.90 47.61405 0.38595 12 6 0 6 0 1 0.11 3(1) 1.80 47.61405 0.38595 12 6 0 6 0 1 0.11 4(2) 1.80 47.61405 0.38595 12 6 0 6 0 1 0.11 5(1) 1.70 47.61405 0.38595 12 6 0 6 0 1 0.11 6(2) 1.70 47.61405 0.38595 12 6 0 6 0 1 0.11 7(1) 1.60 47.61405 0.38595 12 6 0 6 0 1 0.11 8(2) 1.60 47.61405 0.38595 12 6 0 6 0 1 0.11 9(1) 1.50 47.61405 0.38595 12 6 0 6 0 1 0.11 10(2) 1.50 47.61405 0.38595 12 6 0 6 0 1 0.11 11(1) 1.90 47.61405 0.38595 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 23.99634 ( 99.985% of 24) Valence Lewis 23.61770 ( 98.407% of 24) ================== ============================ Total Lewis 47.61405 ( 99.196% of 48) ----------------------------------------------------- Valence non-Lewis 0.32356 ( 0.674% of 48) Rydberg non-Lewis 0.06239 ( 0.130% of 48) ================== ============================ Total non-Lewis 0.38595 ( 0.804% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99528) BD ( 1) C 1 - C 2 ( 50.78%) 0.7126* C 1 s( 46.98%)p 1.13( 52.93%)d 0.00( 0.09%) 0.0001 0.6852 -0.0192 0.0003 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7265 -0.0334 0.0054 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0143 0.0057 0.0188 0.0177 ( 49.22%) 0.7016* C 2 s( 39.36%)p 1.53( 60.39%)d 0.01( 0.25%) 0.0001 0.6265 -0.0333 -0.0013 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7762 0.0369 0.0079 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0059 0.0027 0.0492 0.0006 2. (1.98930) BD ( 2) C 1 - C 2 ( 53.09%) 0.7286* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0195 0.0219 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.91%) 0.6849* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0276 0.0136 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.98761) BD ( 1) C 1 -Cl 5 ( 47.05%) 0.6859* C 1 s( 26.38%)p 2.78( 73.30%)d 0.01( 0.32%) 0.0000 0.5135 0.0137 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.7055 -0.0119 -0.0184 -0.0016 -0.4843 0.0117 0.0071 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0424 -0.0018 -0.0354 0.0009 0.0101 -0.0065 ( 52.95%) 0.7277*Cl 5 s( 17.11%)p 4.82( 82.44%)d 0.03( 0.45%) 0.0000 0.0001 0.4111 0.0458 0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7671 0.0479 -0.0056 -0.0041 0.0000 0.0000 0.4823 -0.0295 0.0039 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0532 -0.0046 -0.0403 -0.0051 -0.0042 -0.0021 4. (1.98761) BD ( 1) C 1 -Cl 6 ( 47.05%) 0.6859* C 1 s( 26.38%)p 2.78( 73.30%)d 0.01( 0.32%) 0.0000 0.5135 0.0137 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7055 0.0119 0.0184 0.0016 -0.4843 0.0117 0.0071 0.0052 0.0000 0.0000 0.0000 0.0000 0.0424 0.0018 -0.0354 0.0009 0.0101 -0.0065 ( 52.95%) 0.7277*Cl 6 s( 17.11%)p 4.82( 82.44%)d 0.03( 0.45%) 0.0000 0.0001 0.4111 0.0458 0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7671 -0.0479 0.0056 0.0041 -0.0000 0.0000 0.4823 -0.0295 0.0039 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0532 0.0046 -0.0403 -0.0051 -0.0042 -0.0021 5. (1.96883) BD ( 1) C 2 - H 3 ( 60.69%) 0.7791* C 2 s( 30.31%)p 2.30( 69.58%)d 0.00( 0.11%) -0.0006 0.5504 0.0139 0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0086 -0.0049 -0.0022 0.4425 -0.0175 0.0023 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0181 0.0035 -0.0253 0.0018 -0.0080 -0.0017 ( 39.31%) 0.6270* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0013 0.0005 0.0000 -0.0153 -0.0083 6. (1.96883) BD ( 1) C 2 - H 4 ( 60.69%) 0.7791* C 2 s( 30.31%)p 2.30( 69.58%)d 0.00( 0.11%) 0.0006 -0.5504 -0.0139 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0086 -0.0049 -0.0022 -0.4425 0.0175 -0.0023 0.0014 0.0000 0.0000 0.0000 0.0000 0.0181 0.0035 0.0253 -0.0018 0.0080 0.0017 ( 39.31%) 0.6270* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0013 -0.0005 0.0000 -0.0153 0.0083 7. (1.99858) CR ( 1) C 1 s(100.00%) 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 8. (1.99881) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0005 -0.0000 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 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 10. (1.99960) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -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 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 12. (1.99992) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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 13. (1.99996) 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 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. (1.99960) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99992) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18. (1.99996) CR ( 5)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 -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. (1.98915) LP ( 1)Cl 5 s( 81.12%)p 0.23( 18.86%)d 0.00( 0.01%) -0.0000 -0.0004 0.9006 -0.0104 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.2627 -0.0138 -0.0029 -0.0004 0.0004 -0.0001 -0.3455 0.0064 0.0018 0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0100 0.0016 0.0055 0.0018 -0.0006 0.0001 20. (1.95171) LP ( 2)Cl 5 s( 1.94%)p50.62( 98.05%)d 0.01( 0.01%) -0.0000 -0.0002 0.1391 -0.0042 -0.0004 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5790 0.0070 -0.0013 0.0001 0.0001 -0.0001 0.8031 0.0137 0.0007 -0.0013 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0001 0.0049 0.0010 0.0105 -0.0001 21. (1.91926) 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 0.0169 -0.0016 -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 -0.0129 0.0014 0.0070 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.98915) LP ( 1)Cl 6 s( 81.12%)p 0.23( 18.86%)d 0.00( 0.01%) -0.0000 -0.0004 0.9006 -0.0104 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.2627 0.0138 0.0029 0.0004 -0.0004 -0.0001 -0.3455 0.0064 0.0018 0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0016 0.0055 0.0018 -0.0006 0.0001 23. (1.95171) LP ( 2)Cl 6 s( 1.94%)p50.62( 98.05%)d 0.01( 0.01%) -0.0000 -0.0002 0.1391 -0.0042 -0.0004 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5790 -0.0070 0.0013 -0.0001 -0.0001 -0.0001 0.8031 0.0137 0.0007 -0.0013 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0001 0.0049 0.0010 0.0105 -0.0001 24. (1.91926) 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 0.0001 0.9997 0.0169 -0.0016 -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 0.0129 -0.0014 0.0070 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.01336) RY*( 1) C 1 s( 1.72%)p50.52( 86.90%)d 6.62( 11.38%) 0.0000 0.0063 0.1273 -0.0309 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0439 0.9308 -0.0174 -0.0189 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2229 -0.0037 -0.2495 -0.0428 26. (0.00795) RY*( 2) C 1 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 0.9926 -0.0201 0.0627 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0919 -0.0388 0.0000 -0.0000 -0.0000 0.0000 27. (0.00309) RY*( 3) C 1 s( 0.00%)p 0.00( 0.00%)d 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 0.9976 -0.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00269) RY*( 4) C 1 s( 0.00%)p 1.00( 38.19%)d 1.62( 61.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 -0.5877 0.1902 -0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7789 0.1069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (0.00198) RY*( 5) C 1 s( 2.96%)p 4.48( 13.23%)d28.36( 83.81%) 0.0000 -0.0123 0.1410 -0.0970 -0.0112 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0053 -0.3410 0.1119 0.0595 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.5070 0.0270 -0.7587 0.0681 30. (0.00175) RY*( 6) C 1 s( 0.00%)p 1.00( 28.59%)d 2.50( 71.41%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0467 0.4970 -0.1815 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8157 0.2207 0.0000 0.0000 -0.0000 0.0000 31. (0.00077) RY*( 7) C 1 s( 90.28%)p 0.07( 6.24%)d 0.04( 3.48%) 0.0000 0.0052 0.9432 0.1137 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0222 -0.0822 -0.0408 -0.2313 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0964 -0.1203 0.1035 -0.0171 32. (0.00022) RY*( 8) C 1 s( 0.00%)p 1.00( 41.22%)d 1.43( 58.78%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.0971 0.6011 -0.2030 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5494 0.5347 -0.0000 0.0000 -0.0000 -0.0000 33. (0.00006) RY*( 9) C 1 s( 7.98%)p 0.38( 3.06%)d11.15( 88.96%) 34. (0.00005) RY*(10) C 1 s( 8.34%)p10.54( 87.90%)d 0.45( 3.76%) 35. (0.00001) RY*(11) C 1 s( 1.57%)p60.24( 94.78%)d 2.32( 3.64%) 36. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 97.67%)d 0.02( 2.33%) 37. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 38. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(15) C 1 s( 87.67%)p 0.04( 3.26%)d 0.10( 9.08%) 40. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 41. (0.00000) RY*(17) C 1 s( 98.97%)p 0.01( 0.57%)d 0.00( 0.46%) 42. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 31.55%)d 2.17( 68.45%) 43. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 44. (0.00000) RY*(20) C 1 s( 0.71%)p 5.16( 3.68%)d99.99( 95.61%) 45. (0.00001) RY*(21) C 1 s( 0.00%)p 1.00( 63.71%)d 0.57( 36.29%) 46. (0.00000) RY*(22) C 1 s( 0.05%)p 9.23( 0.49%)d99.99( 99.46%) 47. (0.00359) RY*( 1) C 2 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.9929 -0.0477 0.0007 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0732 0.0796 -0.0000 0.0000 -0.0000 -0.0000 48. (0.00131) RY*( 2) C 2 s( 0.00%)p 1.00( 97.85%)d 0.02( 2.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0234 0.9515 -0.2511 0.0978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0409 0.1407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (0.00072) RY*( 3) C 2 s( 48.76%)p 1.00( 49.00%)d 0.05( 2.24%) -0.0000 0.0054 0.5377 -0.4453 -0.0120 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0533 -0.6821 0.0493 -0.1396 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0240 0.1264 -0.0760 0.0052 50. (0.00060) RY*( 4) C 2 s( 37.33%)p 1.25( 46.50%)d 0.43( 16.17%) -0.0000 0.0149 0.1805 0.5834 -0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0338 -0.3729 0.1083 0.5595 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1561 -0.2803 -0.2422 -0.0070 51. (0.00042) RY*( 5) C 2 s( 0.00%)p 1.00( 40.63%)d 1.46( 59.37%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0726 -0.6268 0.0877 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7524 -0.1659 0.0000 -0.0000 -0.0000 -0.0000 52. (0.00034) RY*( 6) C 2 s( 33.39%)p 0.79( 26.49%)d 1.20( 40.12%) 0.0000 0.0151 0.5751 0.0345 -0.0413 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0115 0.3236 -0.3913 -0.0830 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4972 -0.2562 0.2689 -0.1268 53. (0.00016) RY*( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 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 0.9081 -0.4188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (0.00003) RY*( 8) C 2 s( 0.00%)p 1.00( 59.61%)d 0.68( 40.39%) 55. (0.00002) RY*( 9) C 2 s( 14.86%)p 3.44( 51.08%)d 2.29( 34.06%) 56. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*(11) C 2 s( 99.26%)p 0.01( 0.54%)d 0.00( 0.20%) 58. (0.00001) RY*(12) C 2 s( 38.13%)p 1.21( 46.12%)d 0.41( 15.75%) 59. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 60. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 62. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.98%)d49.51( 98.02%) 63. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 64. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.52%)d64.64( 98.48%) 65. (0.00000) RY*(19) C 2 s( 8.93%)p 3.55( 31.74%)d 6.65( 59.33%) 66. (0.00000) RY*(20) C 2 s( 5.21%)p 1.75( 9.13%)d16.43( 85.66%) 67. (0.00000) RY*(21) C 2 s( 10.40%)p 2.91( 30.25%)d 5.71( 59.35%) 68. (0.00000) RY*(22) C 2 s( 3.74%)p 2.55( 9.53%)d23.18( 86.73%) 69. (0.00090) RY*( 1) H 3 s( 97.20%)p 0.03( 2.80%) -0.0035 0.9858 -0.0110 0.0000 -0.1631 0.0377 70. (0.00024) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 71. (0.00017) RY*( 3) H 3 s( 76.53%)p 0.31( 23.47%) 0.0038 0.0884 0.8703 0.0000 0.4192 -0.2428 72. (0.00010) RY*( 4) H 3 s( 9.97%)p 9.03( 90.03%) 73. (0.00002) RY*( 5) H 3 s( 16.33%)p 5.12( 83.67%) 74. (0.00090) RY*( 1) H 4 s( 97.20%)p 0.03( 2.80%) -0.0035 0.9858 -0.0110 0.0000 0.1631 0.0377 75. (0.00024) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 76. (0.00017) RY*( 3) H 4 s( 76.53%)p 0.31( 23.47%) 0.0038 0.0884 0.8703 0.0000 -0.4192 -0.2428 77. (0.00010) RY*( 4) H 4 s( 9.97%)p 9.03( 90.03%) 78. (0.00002) RY*( 5) H 4 s( 16.33%)p 5.12( 83.67%) 79. (0.00513) RY*( 1)Cl 5 s( 0.00%)p 1.00( 39.60%)d 1.53( 60.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0008 0.6199 0.1015 0.0375 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5758 -0.0240 -0.5137 0.0895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (0.00311) RY*( 2)Cl 5 s( 2.68%)p21.34( 57.13%)d15.02( 40.20%) -0.0000 -0.0000 -0.0068 0.1038 0.1263 0.0034 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0247 0.6261 0.0044 0.0354 0.0148 -0.0000 -0.0194 0.4170 0.0538 -0.0041 0.0050 0.0000 0.0000 0.0000 0.0000 0.1633 -0.0173 -0.3784 0.0074 -0.4797 0.0403 81. (0.00138) RY*( 3)Cl 5 s( 7.92%)p 8.37( 66.30%)d 3.25( 25.78%) -0.0000 -0.0000 -0.0158 0.1399 0.2436 -0.0073 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0660 0.4676 0.0098 0.0373 -0.0070 -0.0000 -0.0401 -0.6522 0.0944 -0.0506 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.3412 -0.0163 -0.2717 0.0272 0.2506 -0.0606 82. (0.00018) RY*( 4)Cl 5 s( 0.43%)p99.99( 56.72%)d99.99( 42.85%) 0.0000 0.0000 -0.0004 0.0454 0.0390 -0.0265 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0051 0.2562 -0.2667 -0.1279 0.0222 0.0000 -0.0109 0.3359 -0.5311 0.1354 0.0119 -0.0000 -0.0000 -0.0000 -0.0000 0.0295 -0.0739 0.0064 -0.0334 0.5534 -0.3387 83. (0.00015) RY*( 5)Cl 5 s( 12.76%)p 4.54( 57.97%)d 2.29( 29.27%) -0.0000 -0.0000 -0.0031 0.2924 -0.2046 -0.0149 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0572 -0.1521 -0.1774 0.0104 -0.0000 -0.0036 0.1274 0.6357 -0.3181 -0.0064 0.0000 0.0000 0.0000 0.0000 0.2504 0.0074 -0.1631 -0.0582 0.2896 -0.3407 84. (0.00011) RY*( 6)Cl 5 s( 0.00%)p 1.00( 34.85%)d 1.87( 65.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0031 -0.0095 0.5501 -0.2100 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4860 -0.1449 0.6031 -0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (0.00009) RY*( 7)Cl 5 s( 55.28%)p 0.35( 19.32%)d 0.46( 25.41%) 86. (0.00001) RY*( 8)Cl 5 s( 9.09%)p 3.60( 32.66%)d 6.41( 58.25%) 87. (0.00000) RY*( 9)Cl 5 s( 99.91%)p 0.00( 0.03%)d 0.00( 0.06%) 88. (0.00001) RY*(10)Cl 5 s( 10.69%)p 7.97( 85.21%)d 0.38( 4.10%) 89. (0.00000) RY*(11)Cl 5 s( 10.01%)p 8.90( 89.06%)d 0.09( 0.93%) 90. (0.00000) RY*(12)Cl 5 s( 0.38%)p99.99( 98.50%)d 2.97( 1.12%) 91. (0.00000) RY*(13)Cl 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 92. (0.00000) RY*(14)Cl 5 s( 81.19%)p 0.18( 14.26%)d 0.06( 4.56%) 93. (0.00000) RY*(15)Cl 5 s( 3.01%)p30.53( 91.92%)d 1.68( 5.07%) 94. (0.00000) RY*(16)Cl 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 95. (0.00000) RY*(17)Cl 5 s( 0.00%)p 1.00( 58.63%)d 0.71( 41.37%) 96. (0.00000) RY*(18)Cl 5 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 97. (0.00000) RY*(19)Cl 5 s( 0.00%)p 1.00( 68.20%)d 0.47( 31.80%) 98. (0.00000) RY*(20)Cl 5 s( 0.00%)p 1.00( 1.27%)d77.45( 98.73%) 99. (0.00000) RY*(21)Cl 5 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 100. (0.00000) RY*(22)Cl 5 s( 0.03%)p14.50( 0.45%)d99.99( 99.52%) 101. (0.00001) RY*(23)Cl 5 s( 4.67%)p 4.91( 22.94%)d15.51( 72.39%) 102. (0.00000) RY*(24)Cl 5 s( 1.01%)p 0.54( 0.54%)d97.93( 98.45%) 103. (0.00000) RY*(25)Cl 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 104. (0.00000) RY*(26)Cl 5 s( 0.79%)p 9.71( 7.65%)d99.99( 91.57%) 105. (0.00513) RY*( 1)Cl 6 s( 0.00%)p 1.00( 39.60%)d 1.53( 60.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0008 0.6199 0.1015 0.0375 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5758 0.0240 -0.5137 0.0895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. (0.00311) RY*( 2)Cl 6 s( 2.68%)p21.34( 57.13%)d15.02( 40.20%) -0.0000 -0.0000 -0.0068 0.1038 0.1263 0.0034 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0247 -0.6261 -0.0044 -0.0354 -0.0148 -0.0000 -0.0194 0.4170 0.0538 -0.0041 0.0050 -0.0000 -0.0000 -0.0000 -0.0000 -0.1633 0.0173 -0.3784 0.0074 -0.4797 0.0403 107. (0.00138) RY*( 3)Cl 6 s( 7.92%)p 8.37( 66.30%)d 3.25( 25.78%) -0.0000 -0.0000 -0.0158 0.1399 0.2436 -0.0073 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0660 -0.4676 -0.0098 -0.0373 0.0070 -0.0000 -0.0401 -0.6522 0.0944 -0.0506 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.3412 0.0163 -0.2717 0.0272 0.2506 -0.0606 108. (0.00018) RY*( 4)Cl 6 s( 0.43%)p99.99( 56.72%)d99.99( 42.85%) 0.0000 0.0000 -0.0004 0.0454 0.0390 -0.0265 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0051 -0.2562 0.2667 0.1279 -0.0222 0.0000 -0.0109 0.3359 -0.5311 0.1354 0.0119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0295 0.0739 0.0064 -0.0334 0.5534 -0.3387 109. (0.00015) RY*( 5)Cl 6 s( 12.76%)p 4.54( 57.97%)d 2.29( 29.27%) -0.0000 -0.0000 -0.0031 0.2924 -0.2046 -0.0149 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0010 0.0572 0.1521 0.1774 -0.0104 -0.0000 -0.0036 0.1274 0.6357 -0.3181 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.2504 -0.0074 -0.1631 -0.0582 0.2896 -0.3407 110. (0.00011) RY*( 6)Cl 6 s( 0.00%)p 1.00( 34.85%)d 1.87( 65.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0031 -0.0095 0.5501 -0.2100 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4860 0.1449 0.6031 -0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. (0.00009) RY*( 7)Cl 6 s( 55.28%)p 0.35( 19.32%)d 0.46( 25.41%) 112. (0.00001) RY*( 8)Cl 6 s( 9.09%)p 3.60( 32.66%)d 6.41( 58.25%) 113. (0.00000) RY*( 9)Cl 6 s( 99.91%)p 0.00( 0.03%)d 0.00( 0.06%) 114. (0.00001) RY*(10)Cl 6 s( 10.69%)p 7.97( 85.21%)d 0.38( 4.10%) 115. (0.00000) RY*(11)Cl 6 s( 10.01%)p 8.90( 89.06%)d 0.09( 0.93%) 116. (0.00000) RY*(12)Cl 6 s( 0.38%)p99.99( 98.50%)d 2.97( 1.12%) 117. (0.00000) RY*(13)Cl 6 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 118. (0.00000) RY*(14)Cl 6 s( 81.19%)p 0.18( 14.26%)d 0.06( 4.56%) 119. (0.00000) RY*(15)Cl 6 s( 3.01%)p30.53( 91.92%)d 1.68( 5.07%) 120. (0.00000) RY*(16)Cl 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 121. (0.00000) RY*(17)Cl 6 s( 0.00%)p 1.00( 58.63%)d 0.71( 41.37%) 122. (0.00000) RY*(18)Cl 6 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 123. (0.00000) RY*(19)Cl 6 s( 0.00%)p 1.00( 68.20%)d 0.47( 31.80%) 124. (0.00000) RY*(20)Cl 6 s( 0.00%)p 1.00( 1.27%)d77.45( 98.73%) 125. (0.00000) RY*(21)Cl 6 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 126. (0.00000) RY*(22)Cl 6 s( 0.03%)p14.50( 0.45%)d99.99( 99.52%) 127. (0.00001) RY*(23)Cl 6 s( 4.67%)p 4.91( 22.94%)d15.51( 72.39%) 128. (0.00000) RY*(24)Cl 6 s( 1.01%)p 0.54( 0.54%)d97.93( 98.45%) 129. (0.00000) RY*(25)Cl 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 130. (0.00000) RY*(26)Cl 6 s( 0.79%)p 9.71( 7.65%)d99.99( 91.57%) 131. (0.02463) BD*( 1) C 1 - C 2 ( 49.22%) 0.7016* C 1 s( 46.98%)p 1.13( 52.93%)d 0.00( 0.09%) -0.0001 -0.6852 0.0192 -0.0003 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.7265 0.0334 -0.0054 -0.0160 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0143 -0.0057 -0.0188 -0.0177 ( 50.78%) -0.7126* C 2 s( 39.36%)p 1.53( 60.39%)d 0.01( 0.25%) -0.0001 -0.6265 0.0333 0.0013 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7762 -0.0369 -0.0079 0.0041 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0059 -0.0027 -0.0492 -0.0006 132. (0.15395) BD*( 2) C 1 - C 2 ( 46.91%) 0.6849* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 -0.0195 -0.0219 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0010 -0.0182 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.09%) -0.7286* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9991 -0.0276 -0.0136 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0272 0.0049 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 133. (0.06350) BD*( 1) C 1 -Cl 5 ( 52.95%) 0.7277* C 1 s( 26.38%)p 2.78( 73.30%)d 0.01( 0.32%) 0.0000 0.5135 0.0137 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.7055 -0.0119 -0.0184 -0.0016 -0.4843 0.0117 0.0071 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0424 -0.0018 -0.0354 0.0009 0.0101 -0.0065 ( 47.05%) -0.6859*Cl 5 s( 17.11%)p 4.82( 82.44%)d 0.03( 0.45%) 0.0000 0.0001 0.4111 0.0458 0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7671 0.0479 -0.0056 -0.0041 0.0000 0.0000 0.4823 -0.0295 0.0039 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0532 -0.0046 -0.0403 -0.0051 -0.0042 -0.0021 134. (0.06350) BD*( 1) C 1 -Cl 6 ( 52.95%) 0.7277* C 1 s( 26.38%)p 2.78( 73.30%)d 0.01( 0.32%) 0.0000 0.5135 0.0137 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7055 0.0119 0.0184 0.0016 -0.4843 0.0117 0.0071 0.0052 0.0000 0.0000 0.0000 0.0000 0.0424 0.0018 -0.0354 0.0009 0.0101 -0.0065 ( 47.05%) -0.6859*Cl 6 s( 17.11%)p 4.82( 82.44%)d 0.03( 0.45%) 0.0000 0.0001 0.4111 0.0458 0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7671 -0.0479 0.0056 0.0041 -0.0000 0.0000 0.4823 -0.0295 0.0039 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0532 0.0046 -0.0403 -0.0051 -0.0042 -0.0021 135. (0.00899) BD*( 1) C 2 - H 3 ( 39.31%) 0.6270* C 2 s( 30.31%)p 2.30( 69.58%)d 0.00( 0.11%) 0.0006 -0.5504 -0.0139 -0.0013 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7068 -0.0086 0.0049 0.0022 -0.4425 0.0175 -0.0023 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0181 -0.0035 0.0253 -0.0018 0.0080 0.0017 ( 60.69%) -0.7791* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0013 -0.0005 -0.0000 0.0153 0.0083 136. (0.00899) BD*( 1) C 2 - H 4 ( 39.31%) 0.6270* C 2 s( 30.31%)p 2.30( 69.58%)d 0.00( 0.11%) -0.0006 0.5504 0.0139 0.0013 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7068 -0.0086 0.0049 0.0022 0.4425 -0.0175 0.0023 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0181 -0.0035 -0.0253 0.0018 -0.0080 -0.0017 ( 60.69%) -0.7791* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0013 0.0005 -0.0000 0.0153 -0.0083 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 -Cl 5 122.9 90.0 124.3 90.0 1.4 -- -- -- 4. BD ( 1) C 1 -Cl 6 122.9 270.0 124.3 270.0 1.4 -- -- -- 20. LP ( 2)Cl 5 -- -- 35.6 90.0 -- -- -- -- 21. LP ( 3)Cl 5 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 2)Cl 6 -- -- 35.6 270.0 -- -- -- -- 24. LP ( 3)Cl 6 -- -- 90.0 0.0 -- -- -- -- 132. BD*( 2) C 1 - C 2 0.0 0.0 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 /135. BD*( 1) C 2 - H 3 1.19 1.23 0.034 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 2 - H 4 1.19 1.23 0.034 2. BD ( 2) C 1 - C 2 / 79. RY*( 1)Cl 5 2.57 0.91 0.043 2. BD ( 2) C 1 - C 2 /105. RY*( 1)Cl 6 2.57 0.91 0.043 2. BD ( 2) C 1 - C 2 /132. BD*( 2) C 1 - C 2 0.90 0.32 0.016 3. BD ( 1) C 1 -Cl 5 / 47. RY*( 1) C 2 1.05 1.54 0.036 3. BD ( 1) C 1 -Cl 5 /106. RY*( 2)Cl 6 1.10 1.39 0.035 3. BD ( 1) C 1 -Cl 5 /131. BD*( 1) C 1 - C 2 0.64 1.36 0.026 3. BD ( 1) C 1 -Cl 5 /134. BD*( 1) C 1 -Cl 6 0.65 0.88 0.022 3. BD ( 1) C 1 -Cl 5 /136. BD*( 1) C 2 - H 4 2.47 1.16 0.048 4. BD ( 1) C 1 -Cl 6 / 47. RY*( 1) C 2 1.05 1.54 0.036 4. BD ( 1) C 1 -Cl 6 / 80. RY*( 2)Cl 5 1.10 1.39 0.035 4. BD ( 1) C 1 -Cl 6 /131. BD*( 1) C 1 - C 2 0.64 1.36 0.026 4. BD ( 1) C 1 -Cl 6 /133. BD*( 1) C 1 -Cl 5 0.65 0.88 0.022 4. BD ( 1) C 1 -Cl 6 /135. BD*( 1) C 2 - H 3 2.47 1.16 0.048 5. BD ( 1) C 2 - H 3 / 25. RY*( 1) C 1 1.59 1.09 0.037 5. BD ( 1) C 2 - H 3 / 29. RY*( 5) C 1 0.76 2.00 0.035 5. BD ( 1) C 2 - H 3 /131. BD*( 1) C 1 - C 2 1.97 1.15 0.043 5. BD ( 1) C 2 - H 3 /134. BD*( 1) C 1 -Cl 6 9.97 0.67 0.073 6. BD ( 1) C 2 - H 4 / 25. RY*( 1) C 1 1.59 1.09 0.037 6. BD ( 1) C 2 - H 4 / 29. RY*( 5) C 1 0.76 2.00 0.035 6. BD ( 1) C 2 - H 4 /131. BD*( 1) C 1 - C 2 1.97 1.15 0.043 6. BD ( 1) C 2 - H 4 /133. BD*( 1) C 1 -Cl 5 9.97 0.67 0.073 7. CR ( 1) C 1 / 49. RY*( 3) C 2 2.08 10.69 0.133 7. CR ( 1) C 1 / 50. RY*( 4) C 2 0.88 11.80 0.091 7. CR ( 1) C 1 /131. BD*( 1) C 1 - C 2 2.72 10.80 0.154 7. CR ( 1) C 1 /133. BD*( 1) C 1 -Cl 5 1.59 10.31 0.116 7. CR ( 1) C 1 /134. BD*( 1) C 1 -Cl 6 1.59 10.31 0.116 8. CR ( 1) C 2 / 25. RY*( 1) C 1 5.07 10.59 0.207 8. CR ( 1) C 2 /131. BD*( 1) C 1 - C 2 0.81 10.65 0.083 8. CR ( 1) C 2 /133. BD*( 1) C 1 -Cl 5 1.34 10.17 0.106 8. CR ( 1) C 2 /134. BD*( 1) C 1 -Cl 6 1.34 10.17 0.106 10. CR ( 2)Cl 5 / 25. RY*( 1) C 1 1.03 11.05 0.096 10. CR ( 2)Cl 5 / 26. RY*( 2) C 1 2.77 11.12 0.157 10. CR ( 2)Cl 5 /131. BD*( 1) C 1 - C 2 1.06 11.12 0.098 10. CR ( 2)Cl 5 /134. BD*( 1) C 1 -Cl 6 0.71 10.63 0.079 15. CR ( 2)Cl 6 / 25. RY*( 1) C 1 1.03 11.05 0.096 15. CR ( 2)Cl 6 / 26. RY*( 2) C 1 2.77 11.12 0.157 15. CR ( 2)Cl 6 /131. BD*( 1) C 1 - C 2 1.06 11.12 0.098 15. CR ( 2)Cl 6 /133. BD*( 1) C 1 -Cl 5 0.71 10.63 0.079 19. LP ( 1)Cl 5 / 25. RY*( 1) C 1 1.33 1.49 0.040 19. LP ( 1)Cl 5 / 26. RY*( 2) C 1 3.73 1.56 0.068 19. LP ( 1)Cl 5 /131. BD*( 1) C 1 - C 2 3.44 1.55 0.065 19. LP ( 1)Cl 5 /134. BD*( 1) C 1 -Cl 6 1.13 1.07 0.031 20. LP ( 2)Cl 5 / 25. RY*( 1) C 1 0.88 0.89 0.025 20. LP ( 2)Cl 5 / 26. RY*( 2) C 1 0.83 0.96 0.026 20. LP ( 2)Cl 5 /131. BD*( 1) C 1 - C 2 3.00 0.96 0.048 20. LP ( 2)Cl 5 /134. BD*( 1) C 1 -Cl 6 9.64 0.47 0.060 21. LP ( 3)Cl 5 / 27. RY*( 3) C 1 0.95 1.07 0.029 21. LP ( 3)Cl 5 /132. BD*( 2) C 1 - C 2 16.33 0.32 0.066 22. LP ( 1)Cl 6 / 25. RY*( 1) C 1 1.33 1.49 0.040 22. LP ( 1)Cl 6 / 26. RY*( 2) C 1 3.73 1.56 0.068 22. LP ( 1)Cl 6 /131. BD*( 1) C 1 - C 2 3.44 1.55 0.065 22. LP ( 1)Cl 6 /133. BD*( 1) C 1 -Cl 5 1.13 1.07 0.031 23. LP ( 2)Cl 6 / 25. RY*( 1) C 1 0.88 0.89 0.025 23. LP ( 2)Cl 6 / 26. RY*( 2) C 1 0.83 0.96 0.026 23. LP ( 2)Cl 6 /131. BD*( 1) C 1 - C 2 3.00 0.96 0.048 23. LP ( 2)Cl 6 /133. BD*( 1) C 1 -Cl 5 9.64 0.47 0.060 24. LP ( 3)Cl 6 / 27. RY*( 3) C 1 0.95 1.07 0.029 24. LP ( 3)Cl 6 /132. BD*( 2) C 1 - C 2 16.33 0.32 0.066 132. BD*( 2) C 1 - C 2 / 28. RY*( 4) C 1 0.72 1.00 0.085 132. BD*( 2) C 1 - C 2 / 48. RY*( 2) C 2 1.79 0.52 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2Cl2) 1. BD ( 1) C 1 - C 2 1.99528 -0.82853 135(g),136(g) 2. BD ( 2) C 1 - C 2 1.98930 -0.33216 79(v),105(v),132(g) 3. BD ( 1) C 1 -Cl 5 1.98761 -0.75916 136(v),106(v),47(v),134(g) 131(g) 4. BD ( 1) C 1 -Cl 6 1.98761 -0.75916 135(v),80(v),47(v),133(g) 131(g) 5. BD ( 1) C 2 - H 3 1.96883 -0.55000 134(v),131(g),25(v),29(v) 6. BD ( 1) C 2 - H 4 1.96883 -0.55000 133(v),131(g),25(v),29(v) 7. CR ( 1) C 1 1.99858 -10.19582 131(g),49(v),133(g),134(g) 50(v) 8. CR ( 1) C 2 1.99881 -10.04801 25(v),133(v),134(v),131(g) 9. CR ( 1)Cl 5 2.00000 -100.21864 10. CR ( 2)Cl 5 1.99960 -10.51338 26(v),131(v),25(v),134(v) 11. CR ( 3)Cl 5 1.99999 -7.24110 12. CR ( 4)Cl 5 1.99992 -7.24680 13. CR ( 5)Cl 5 1.99996 -7.24307 14. CR ( 1)Cl 6 2.00000 -100.21864 15. CR ( 2)Cl 6 1.99960 -10.51338 26(v),131(v),25(v),133(v) 16. CR ( 3)Cl 6 1.99999 -7.24110 17. CR ( 4)Cl 6 1.99992 -7.24680 18. CR ( 5)Cl 6 1.99996 -7.24307 19. LP ( 1)Cl 5 1.98915 -0.94930 26(v),131(v),25(v),134(v) 20. LP ( 2)Cl 5 1.95171 -0.35326 134(v),131(v),25(v),26(v) 21. LP ( 3)Cl 5 1.91926 -0.33824 132(v),27(v) 22. LP ( 1)Cl 6 1.98915 -0.94930 26(v),131(v),25(v),133(v) 23. LP ( 2)Cl 6 1.95171 -0.35326 133(v),131(v),25(v),26(v) 24. LP ( 3)Cl 6 1.91926 -0.33824 132(v),27(v) 25. RY*( 1) C 1 0.01336 0.54135 26. RY*( 2) C 1 0.00795 0.60769 27. RY*( 3) C 1 0.00309 0.73147 28. RY*( 4) C 1 0.00269 0.98716 29. RY*( 5) C 1 0.00198 1.44733 30. RY*( 6) C 1 0.00175 1.37482 31. RY*( 7) C 1 0.00077 0.99320 32. RY*( 8) C 1 0.00022 1.08487 33. RY*( 9) C 1 0.00006 1.40125 34. RY*( 10) C 1 0.00005 2.49179 35. RY*( 11) C 1 0.00001 1.46790 36. RY*( 12) C 1 0.00000 0.59001 37. RY*( 13) C 1 0.00000 2.33079 38. RY*( 14) C 1 0.00000 3.24838 39. RY*( 15) C 1 0.00000 1.29053 40. RY*( 16) C 1 0.00000 3.04727 41. RY*( 17) C 1 0.00000 21.36764 42. RY*( 18) C 1 0.00001 2.68224 43. RY*( 19) C 1 0.00000 2.95770 44. RY*( 20) C 1 0.00000 3.27359 45. RY*( 21) C 1 0.00001 0.65833 46. RY*( 22) C 1 0.00000 3.53131 47. RY*( 1) C 2 0.00359 0.77656 48. RY*( 2) C 2 0.00131 0.50434 49. RY*( 3) C 2 0.00072 0.49549 50. RY*( 4) C 2 0.00060 1.60011 51. RY*( 5) C 2 0.00042 0.97335 52. RY*( 6) C 2 0.00034 0.77337 53. RY*( 7) C 2 0.00016 0.65852 54. RY*( 8) C 2 0.00003 0.89194 55. RY*( 9) C 2 0.00002 1.19118 56. RY*( 10) C 2 0.00000 2.72343 57. RY*( 11) C 2 0.00000 22.73056 58. RY*( 12) C 2 0.00001 1.59603 59. RY*( 13) C 2 0.00000 0.21176 60. RY*( 14) C 2 0.00000 3.20321 61. RY*( 15) C 2 0.00000 1.58833 62. RY*( 16) C 2 0.00000 2.62005 63. RY*( 17) C 2 0.00000 3.29355 64. RY*( 18) C 2 0.00000 3.07035 65. RY*( 19) C 2 0.00000 1.31866 66. RY*( 20) C 2 0.00000 3.01675 67. RY*( 21) C 2 0.00000 2.36630 68. RY*( 22) C 2 0.00000 2.77548 69. RY*( 1) H 3 0.00090 0.80824 70. RY*( 2) H 3 0.00024 1.79042 71. RY*( 3) H 3 0.00017 2.22410 72. RY*( 4) H 3 0.00010 2.35275 73. RY*( 5) H 3 0.00002 2.38078 74. RY*( 1) H 4 0.00090 0.80824 75. RY*( 2) H 4 0.00024 1.79042 76. RY*( 3) H 4 0.00017 2.22410 77. RY*( 4) H 4 0.00010 2.35275 78. RY*( 5) H 4 0.00002 2.38078 79. RY*( 1)Cl 5 0.00513 0.58090 80. RY*( 2)Cl 5 0.00311 0.63470 81. RY*( 3)Cl 5 0.00138 0.52600 82. RY*( 4)Cl 5 0.00018 1.12931 83. RY*( 5)Cl 5 0.00015 0.94196 84. RY*( 6)Cl 5 0.00011 0.40341 85. RY*( 7)Cl 5 0.00009 0.95724 86. RY*( 8)Cl 5 0.00001 2.42503 87. RY*( 9)Cl 5 0.00000 16.73158 88. RY*( 10)Cl 5 0.00001 0.94228 89. RY*( 11)Cl 5 0.00000 1.96201 90. RY*( 12)Cl 5 0.00000 24.39767 91. RY*( 13)Cl 5 0.00000 207.97229 92. RY*( 14)Cl 5 0.00000 1.15141 93. RY*( 15)Cl 5 0.00000 2.42545 94. RY*( 16)Cl 5 0.00000 25.44879 95. RY*( 17)Cl 5 0.00000 0.76711 96. RY*( 18)Cl 5 0.00000 2.37525 97. RY*( 19)Cl 5 0.00000 0.69970 98. RY*( 20)Cl 5 0.00000 2.33196 99. RY*( 21)Cl 5 0.00000 2.12986 100. RY*( 22)Cl 5 0.00000 2.62490 101. RY*( 23)Cl 5 0.00001 1.02006 102. RY*( 24)Cl 5 0.00000 2.44260 103. RY*( 25)Cl 5 0.00000 25.39266 104. RY*( 26)Cl 5 0.00000 2.27497 105. RY*( 1)Cl 6 0.00513 0.58090 106. RY*( 2)Cl 6 0.00311 0.63470 107. RY*( 3)Cl 6 0.00138 0.52600 108. RY*( 4)Cl 6 0.00018 1.12931 109. RY*( 5)Cl 6 0.00015 0.94196 110. RY*( 6)Cl 6 0.00011 0.40341 111. RY*( 7)Cl 6 0.00009 0.95724 112. RY*( 8)Cl 6 0.00001 2.42503 113. RY*( 9)Cl 6 0.00000 16.73158 114. RY*( 10)Cl 6 0.00001 0.94228 115. RY*( 11)Cl 6 0.00000 1.96201 116. RY*( 12)Cl 6 0.00000 24.39767 117. RY*( 13)Cl 6 0.00000 207.97229 118. RY*( 14)Cl 6 0.00000 1.15141 119. RY*( 15)Cl 6 0.00000 2.42545 120. RY*( 16)Cl 6 0.00000 25.44879 121. RY*( 17)Cl 6 0.00000 0.76711 122. RY*( 18)Cl 6 0.00000 2.37525 123. RY*( 19)Cl 6 0.00000 0.69970 124. RY*( 20)Cl 6 0.00000 2.33196 125. RY*( 21)Cl 6 0.00000 2.12986 126. RY*( 22)Cl 6 0.00000 2.62490 127. RY*( 23)Cl 6 0.00001 1.02006 128. RY*( 24)Cl 6 0.00000 2.44260 129. RY*( 25)Cl 6 0.00000 25.39266 130. RY*( 26)Cl 6 0.00000 2.27497 131. BD*( 1) C 1 - C 2 0.02463 0.60216 132. BD*( 2) C 1 - C 2 0.15395 -0.01541 48(g),28(g) 133. BD*( 1) C 1 -Cl 5 0.06350 0.11733 134. BD*( 1) C 1 -Cl 6 0.06350 0.11733 135. BD*( 1) C 2 - H 3 0.00899 0.39786 136. BD*( 1) C 2 - H 4 0.00899 0.39786 ------------------------------- Total Lewis 47.61405 ( 99.1959%) Valence non-Lewis 0.32356 ( 0.6741%) Rydberg non-Lewis 0.06239 ( 0.1300%) ------------------------------- 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 g eminal-1,2-dichloroethylene\\0,1\C\C,1,1.321523\H,2,1.080674442,1,120. 4516633\H,2,1.080674442,1,120.4516633,3,180.,0\Cl,1,1.740329666,2,122. 9482973,3,0.,0\Cl,1,1.740329666,2,122.9482973,3,180.,0\\Version=ES64L- G16RevC.01\State=1-A1\HF=-997.8636359\RMSD=5.926e-09\Dipole=0.,0.,0.54 34821\Quadrupole=0.0395988,-1.8076843,1.7680855,0.,0.,0.\PG=C02V [C2(C 1C1),SGV(H2Cl2)]\\@ The archive entry for this job was punched. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 1 minutes 24.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:37:15 2026.