Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/529834/Gau-8591.inp" -scrdir="/scratch/webmo-13362/529834/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8592. 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 8-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------------- C4H2Cl2 cis dichlorocummulene ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. -1.31489 -0.01761 C 0. -2.58259 -0.01761 C 0. -3.89747 0. H 0. -4.48638 0.91034 Cl 0. -4.87172 -1.45216 Cl 0. 0.97425 -1.45216 H 0. 0.58891 0.91034 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 -1.314886 -0.017613 3 6 0 0.000000 -2.582586 -0.017613 4 6 0 0.000000 -3.897472 0.000000 5 1 0 0.000000 -4.486380 0.910337 6 17 0 0.000000 -4.871721 -1.452160 7 17 0 0.000000 0.974249 -1.452160 8 1 0 0.000000 0.588908 0.910337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315004 0.000000 3 C 2.582646 1.267700 0.000000 4 C 3.897472 2.582646 1.315004 0.000000 5 H 4.577807 3.304461 2.117905 1.084217 0.000000 6 Cl 5.083545 3.835231 2.701493 1.748694 2.393717 7 Cl 1.748694 2.701493 3.835231 5.083545 5.949778 8 H 1.084217 2.117905 3.304461 4.577807 5.075288 6 7 8 6 Cl 0.000000 7 Cl 5.845970 0.000000 8 H 5.949778 2.393717 0.000000 Stoichiometry C4H2Cl2 Framework group C2V[SGV(C4H2Cl2)] Deg. of freedom 7 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 1.948736 0.796069 2 6 0 0.000000 0.633850 0.778456 3 6 0 -0.000000 -0.633850 0.778456 4 6 0 -0.000000 -1.948736 0.796069 5 1 0 0.000000 -2.537644 1.706406 6 17 0 0.000000 -2.922985 -0.656091 7 17 0 0.000000 2.922985 -0.656091 8 1 0 0.000000 2.537644 1.706406 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7102110 0.7104997 0.6505511 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 263.6870815621 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 102 RedAO= T EigKep= 2.13D-04 NBF= 38 13 13 38 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 13 38 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (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=24932501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1073.91879106 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56509-101.56509 -10.27635 -10.27635 -10.23577 Alpha occ. eigenvalues -- -10.23432 -9.48132 -9.48132 -7.24548 -7.24547 Alpha occ. eigenvalues -- -7.23568 -7.23568 -7.23491 -7.23491 -0.89028 Alpha occ. eigenvalues -- -0.88399 -0.80413 -0.73890 -0.66146 -0.54031 Alpha occ. eigenvalues -- -0.51846 -0.46988 -0.46081 -0.40070 -0.37265 Alpha occ. eigenvalues -- -0.32639 -0.32566 -0.32340 -0.29691 -0.24247 Alpha virt. eigenvalues -- -0.07422 -0.04952 0.03545 0.06099 0.13028 Alpha virt. eigenvalues -- 0.13747 0.18974 0.24157 0.29991 0.35544 Alpha virt. eigenvalues -- 0.36627 0.36804 0.39421 0.42571 0.42817 Alpha virt. eigenvalues -- 0.43585 0.44305 0.45403 0.45785 0.51020 Alpha virt. eigenvalues -- 0.54569 0.55223 0.62517 0.62769 0.69138 Alpha virt. eigenvalues -- 0.73701 0.76456 0.80739 0.82534 0.83763 Alpha virt. eigenvalues -- 0.85046 0.85117 0.86249 0.86325 0.86346 Alpha virt. eigenvalues -- 0.90914 0.94255 1.00317 1.03684 1.03935 Alpha virt. eigenvalues -- 1.09163 1.10383 1.11316 1.23290 1.26755 Alpha virt. eigenvalues -- 1.29394 1.45919 1.50982 1.61033 1.61705 Alpha virt. eigenvalues -- 1.64105 1.70738 1.78555 1.80630 1.97710 Alpha virt. eigenvalues -- 1.97817 2.07006 2.13421 2.18964 2.19146 Alpha virt. eigenvalues -- 2.29483 2.40983 2.81788 2.93549 3.02775 Alpha virt. eigenvalues -- 3.46253 4.00360 4.06526 4.25418 4.32404 Alpha virt. eigenvalues -- 4.38733 4.91491 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -101.56509-101.56509 -10.27635 -10.27635 -10.23577 1 1 C 1S -0.00000 0.00000 0.70199 0.70198 -0.00883 2 2S -0.00007 0.00007 0.03469 0.03470 -0.00080 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 0.00002 -0.00006 0.00001 0.00070 5 2PZ 0.00004 -0.00004 -0.00051 -0.00048 -0.00001 6 3S 0.00051 0.00002 -0.00689 -0.01072 0.00186 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00016 -0.00004 -0.00054 0.00100 -0.00101 9 3PZ 0.00005 -0.00003 0.00130 0.00102 0.00026 10 4XX 0.00002 -0.00001 -0.00671 -0.00673 -0.00001 11 4YY -0.00001 -0.00000 -0.00637 -0.00636 -0.00042 12 4ZZ 0.00003 -0.00003 -0.00663 -0.00667 -0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00003 0.00003 0.00009 0.00009 0.00001 16 2 C 1S -0.00000 0.00000 0.00816 0.00844 0.70152 17 2S -0.00004 0.00001 -0.00018 0.00005 0.03412 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00001 -0.00002 -0.00034 -0.00036 0.00061 20 2PZ -0.00000 0.00001 0.00003 0.00000 -0.00000 21 3S 0.00093 -0.00008 0.00843 0.00425 -0.00495 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00101 -0.00003 -0.00462 0.00236 -0.00092 24 3PZ -0.00009 0.00003 -0.00062 -0.00015 -0.00003 25 4XX -0.00000 -0.00000 -0.00020 -0.00016 -0.00741 26 4YY 0.00006 -0.00001 -0.00010 -0.00026 -0.00604 27 4ZZ -0.00001 0.00000 -0.00028 -0.00023 -0.00740 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00002 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0.61226 34 2PY 0.82317 35 2PZ 0.60734 36 3S 0.65296 37 3PX 0.35964 38 3PY -0.44430 39 3PZ 0.36290 40 4XX -0.02624 41 4YY 0.01681 42 4ZZ -0.02561 43 4XY 0.01275 44 4XZ 0.00003 45 4YZ 0.01025 46 4 C 1S 1.99171 47 2S 0.69595 48 2PX 0.63039 49 2PY 0.74789 50 2PZ 0.65063 51 3S 0.70332 52 3PX 0.45569 53 3PY 0.40216 54 3PZ 0.27077 55 4XX -0.02693 56 4YY 0.01200 57 4ZZ 0.01241 58 4XY 0.00793 59 4XZ 0.00286 60 4YZ 0.01827 61 5 H 1S 0.51939 62 2S 0.26175 63 6 Cl 1S 1.99865 64 2S 1.98789 65 2PX 1.99236 66 2PY 1.99114 67 2PZ 1.98978 68 3S 1.47270 69 3PX 1.30124 70 3PY 1.21471 71 3PZ 1.07863 72 4S 0.51819 73 4PX 0.61733 74 4PY 0.49461 75 4PZ 0.33054 76 5XX -0.02092 77 5YY -0.01358 78 5ZZ 0.00075 79 5XY 0.00255 80 5XZ 0.00497 81 5YZ 0.01266 82 7 Cl 1S 1.99865 83 2S 1.98789 84 2PX 1.99236 85 2PY 1.99114 86 2PZ 1.98978 87 3S 1.47270 88 3PX 1.30124 89 3PY 1.21471 90 3PZ 1.07863 91 4S 0.51819 92 4PX 0.61733 93 4PY 0.49461 94 4PZ 0.33054 95 5XX -0.02092 96 5YY -0.01358 97 5ZZ 0.00075 98 5XY 0.00255 99 5XZ 0.00497 100 5YZ 0.01266 101 8 H 1S 0.51939 102 2S 0.26175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.727247 0.620680 -0.352649 -0.006087 -0.000052 0.000029 2 C 0.620680 5.637494 -0.161040 -0.352649 0.004209 -0.002219 3 C -0.352649 -0.161040 5.637494 0.620680 -0.011170 -0.065678 4 C -0.006087 -0.352649 0.620680 5.727247 0.343693 0.242175 5 H -0.000052 0.004209 -0.011170 0.343693 0.497054 -0.052607 6 Cl 0.000029 -0.002219 -0.065678 0.242175 -0.052607 16.852479 7 Cl 0.242175 -0.065678 -0.002219 0.000029 -0.000004 0.000028 8 H 0.343693 -0.011170 0.004209 -0.000052 0.000010 -0.000004 7 8 1 C 0.242175 0.343693 2 C -0.065678 -0.011170 3 C -0.002219 0.004209 4 C 0.000029 -0.000052 5 H -0.000004 0.000010 6 Cl 0.000028 -0.000004 7 Cl 16.852479 -0.052607 8 H -0.052607 0.497054 Mulliken charges: 1 1 C -0.575036 2 C 0.330371 3 C 0.330371 4 C -0.575036 5 H 0.218867 6 Cl 0.025797 7 Cl 0.025797 8 H 0.218867 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.356169 2 C 0.330371 3 C 0.330371 4 C -0.356169 6 Cl 0.025797 7 Cl 0.025797 Electronic spatial extent (au): = 1493.0932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.0957 Tot= 2.0957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9146 YY= -46.8569 ZZ= -43.5741 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4661 YY= -0.4084 ZZ= 2.8744 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -3.5241 XYY= -0.0000 XXY= 0.0000 XXZ= -3.1017 XZZ= -0.0000 YZZ= 0.0000 YYZ= 9.9406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.8585 YYYY= -1650.7458 ZZZZ= -197.0642 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -291.1080 XXZZ= -45.9065 YYZZ= -263.9901 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.636870815621D+02 E-N=-3.069890340683D+03 KE= 1.069613991919D+03 Symmetry A1 KE= 4.898826774408D+02 Symmetry A2 KE= 4.821156359966D+01 Symmetry B1 KE= 4.774762769483D+01 Symmetry B2 KE= 4.837721231835D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.565091 136.907090 2 (A1)--O -101.565091 136.907117 3 (B2)--O -10.276351 15.882514 4 (A1)--O -10.276349 15.882381 5 (A1)--O -10.235765 15.864786 6 (B2)--O -10.234322 15.889150 7 (B2)--O -9.481319 21.548244 8 (A1)--O -9.481316 21.548288 9 (B2)--O -7.245482 20.532025 10 (A1)--O -7.245473 20.533895 11 (A2)--O -7.235683 20.555287 12 (B1)--O -7.235683 20.555317 13 (B2)--O -7.234908 20.554463 14 (A1)--O -7.234905 20.554879 15 (A1)--O -0.890277 2.395115 16 (B2)--O -0.883990 2.550372 17 (A1)--O -0.804131 2.233420 18 (B2)--O -0.738901 2.225169 19 (A1)--O -0.661459 1.965222 20 (B2)--O -0.540312 1.492001 21 (A1)--O -0.518455 1.363532 22 (A1)--O -0.469884 1.936985 23 (B2)--O -0.460808 1.950153 24 (B1)--O -0.400704 1.340427 25 (A2)--O -0.372652 1.861433 26 (B2)--O -0.326391 2.354879 27 (A1)--O -0.325656 2.308583 28 (B1)--O -0.323400 1.978070 29 (A1)--O -0.296909 1.447138 30 (A2)--O -0.242465 1.689062 31 (B1)--V -0.074216 1.519068 32 (B2)--V -0.049520 2.009025 33 (A1)--V 0.035451 2.152998 34 (B2)--V 0.060993 1.563236 35 (A2)--V 0.130277 1.712997 36 (A1)--V 0.137475 1.099244 37 (B2)--V 0.189743 1.300131 38 (B2)--V 0.241567 2.213840 39 (A1)--V 0.299905 1.578434 40 (B2)--V 0.355436 1.773919 41 (A1)--V 0.366270 1.823697 42 (B2)--V 0.368039 1.902468 43 (A1)--V 0.394210 2.191357 44 (A1)--V 0.425713 2.589640 45 (B2)--V 0.428173 2.871699 46 (B1)--V 0.435848 2.521431 47 (A2)--V 0.443046 2.632855 48 (B2)--V 0.454031 2.706176 49 (A1)--V 0.457846 2.443526 50 (B1)--V 0.510196 2.039366 51 (A1)--V 0.545694 2.003485 52 (A2)--V 0.552231 2.119725 53 (B2)--V 0.625170 2.166732 54 (B1)--V 0.627694 2.195500 55 (A1)--V 0.691383 1.978551 56 (A2)--V 0.737012 2.388695 57 (B2)--V 0.764563 2.355331 58 (A1)--V 0.807388 2.460917 59 (B2)--V 0.825343 2.434134 60 (A1)--V 0.837631 2.507081 61 (B1)--V 0.850459 2.572927 62 (A2)--V 0.851170 2.592432 63 (B2)--V 0.862487 2.638808 64 (B1)--V 0.863253 2.551099 65 (A1)--V 0.863457 2.756107 66 (A2)--V 0.909142 2.496535 67 (A1)--V 0.942550 2.500382 68 (B2)--V 1.003174 2.439665 69 (A1)--V 1.036838 2.759222 70 (B2)--V 1.039352 2.954307 71 (A1)--V 1.091629 2.677137 72 (B2)--V 1.103830 3.021374 73 (B2)--V 1.113159 3.225131 74 (B2)--V 1.232904 2.756356 75 (A1)--V 1.267552 2.517418 76 (B1)--V 1.293938 2.589856 77 (B1)--V 1.459195 2.603148 78 (A1)--V 1.509821 2.646081 79 (A1)--V 1.610333 3.021346 80 (A2)--V 1.617048 2.826389 81 (B2)--V 1.641054 2.751008 82 (A2)--V 1.707379 2.978445 83 (B1)--V 1.785551 3.023776 84 (B2)--V 1.806299 3.000402 85 (B2)--V 1.977105 3.711643 86 (A2)--V 1.978174 3.176876 87 (A1)--V 2.070058 3.550605 88 (A1)--V 2.134215 3.591666 89 (B2)--V 2.189636 3.680218 90 (B1)--V 2.191462 3.577753 91 (B2)--V 2.294826 4.240295 92 (A1)--V 2.409832 4.106089 93 (A1)--V 2.817885 5.475804 94 (A2)--V 2.935489 4.387550 95 (B2)--V 3.027752 4.636305 96 (B2)--V 3.462533 6.928122 97 (A1)--V 4.003598 10.696172 98 (B2)--V 4.065257 11.241845 99 (A1)--V 4.254180 13.413018 100 (B2)--V 4.324044 13.707212 101 (A1)--V 4.387326 10.962851 102 (B2)--V 4.914909 10.259406 Total kinetic energy from orbitals= 1.069613991919D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/529834/Gau-8592.EIn" output file "/scratch/webmo-13362/529834/Gau-8592.EOu" message file "/scratch/webmo-13362/529834/Gau-8592.EMs" fchk file "/scratch/webmo-13362/529834/Gau-8592.EFC" mat. el file "/scratch/webmo-13362/529834/Gau-8592.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/529834/Gau-8592.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 30 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 30 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 30 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 86 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 86 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 86 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 90 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 8 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 14 to matrix element file. Write BOND TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 8 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 8 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 32 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 8 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 8 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 8 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 8 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 8 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 8 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 8 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 8 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 24 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 24 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 5253 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5253 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5253 length 5253 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5253 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 10404 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 15759 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 102 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 10404 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5253 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5253 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5253 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5253 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H2Cl2 cis dichlorocummulene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.27632 2 C 1 s Val( 2s) 1.03583 -0.19575 3 C 1 s Ryd( 3s) 0.00185 1.11745 4 C 1 s Ryd( 4s) 0.00005 3.90466 5 C 1 px Val( 2p) 1.08280 -0.16769 6 C 1 px Ryd( 3p) 0.00124 0.57333 7 C 1 py Val( 2p) 1.08216 -0.05870 8 C 1 py Ryd( 3p) 0.00421 0.57812 9 C 1 pz Val( 2p) 1.04220 -0.12708 10 C 1 pz Ryd( 3p) 0.00156 0.85162 11 C 1 dxy Ryd( 3d) 0.00109 1.88733 12 C 1 dxz Ryd( 3d) 0.00056 1.65347 13 C 1 dyz Ryd( 3d) 0.00214 2.13080 14 C 1 dx2y2 Ryd( 3d) 0.00107 2.26101 15 C 1 dz2 Ryd( 3d) 0.00163 2.02502 16 C 2 s Cor( 1s) 2.00000 -10.23502 17 C 2 s Val( 2s) 0.87558 -0.04490 18 C 2 s Ryd( 3s) 0.00141 1.75457 19 C 2 s Ryd( 4s) 0.00024 2.76030 20 C 2 px Val( 2p) 0.99807 -0.10634 21 C 2 px Ryd( 3p) 0.00104 0.63962 22 C 2 py Val( 2p) 1.15450 0.06225 23 C 2 py Ryd( 3p) 0.00111 1.58730 24 C 2 pz Val( 2p) 0.98138 -0.10280 25 C 2 pz Ryd( 3p) 0.00456 0.70288 26 C 2 dxy Ryd( 3d) 0.00096 2.14819 27 C 2 dxz Ryd( 3d) 0.00001 1.70012 28 C 2 dyz Ryd( 3d) 0.00074 2.18137 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.87845 30 C 2 dz2 Ryd( 3d) 0.00027 2.09464 31 C 3 s Cor( 1s) 2.00000 -10.23502 32 C 3 s Val( 2s) 0.87558 -0.04490 33 C 3 s Ryd( 3s) 0.00141 1.75457 34 C 3 s Ryd( 4s) 0.00024 2.76030 35 C 3 px Val( 2p) 0.99807 -0.10634 36 C 3 px Ryd( 3p) 0.00104 0.63962 37 C 3 py Val( 2p) 1.15450 0.06225 38 C 3 py Ryd( 3p) 0.00111 1.58730 39 C 3 pz Val( 2p) 0.98138 -0.10280 40 C 3 pz Ryd( 3p) 0.00456 0.70288 41 C 3 dxy Ryd( 3d) 0.00096 2.14819 42 C 3 dxz Ryd( 3d) 0.00001 1.70012 43 C 3 dyz Ryd( 3d) 0.00074 2.18137 44 C 3 dx2y2 Ryd( 3d) 0.00076 2.87845 45 C 3 dz2 Ryd( 3d) 0.00027 2.09464 46 C 4 s Cor( 1s) 2.00000 -10.27632 47 C 4 s Val( 2s) 1.03583 -0.19575 48 C 4 s Ryd( 3s) 0.00185 1.11745 49 C 4 s Ryd( 4s) 0.00005 3.90466 50 C 4 px Val( 2p) 1.08280 -0.16769 51 C 4 px Ryd( 3p) 0.00124 0.57333 52 C 4 py Val( 2p) 1.08216 -0.05870 53 C 4 py Ryd( 3p) 0.00421 0.57812 54 C 4 pz Val( 2p) 1.04220 -0.12708 55 C 4 pz Ryd( 3p) 0.00156 0.85162 56 C 4 dxy Ryd( 3d) 0.00109 1.88733 57 C 4 dxz Ryd( 3d) 0.00056 1.65347 58 C 4 dyz Ryd( 3d) 0.00214 2.13080 59 C 4 dx2y2 Ryd( 3d) 0.00107 2.26101 60 C 4 dz2 Ryd( 3d) 0.00163 2.02502 61 H 5 s Val( 1s) 0.73477 0.08611 62 H 5 s Ryd( 2s) 0.00171 0.56266 63 Cl 6 s Cor( 1s) 2.00000 -101.54381 64 Cl 6 s Cor( 2s) 2.00000 -9.50229 65 Cl 6 s Val( 3s) 1.85257 -0.73411 66 Cl 6 s Ryd( 4s) 0.00305 0.52741 67 Cl 6 s Ryd( 5s) 0.00000 4.23992 68 Cl 6 px Cor( 2p) 2.00000 -7.23564 69 Cl 6 px Val( 3p) 1.90966 -0.32450 70 Cl 6 px Ryd( 4p) 0.00183 0.46256 71 Cl 6 py Cor( 2p) 1.99999 -7.23828 72 Cl 6 py Val( 3p) 1.73407 -0.31001 73 Cl 6 py Ryd( 4p) 0.00214 0.46974 74 Cl 6 pz Cor( 2p) 1.99999 -7.24206 75 Cl 6 pz Val( 3p) 1.46746 -0.28905 76 Cl 6 pz Ryd( 4p) 0.00314 0.45178 77 Cl 6 dxy Ryd( 3d) 0.00092 0.87036 78 Cl 6 dxz Ryd( 3d) 0.00183 0.89608 79 Cl 6 dyz Ryd( 3d) 0.00443 1.10366 80 Cl 6 dx2y2 Ryd( 3d) 0.00074 0.90571 81 Cl 6 dz2 Ryd( 3d) 0.00268 1.02602 82 Cl 7 s Cor( 1s) 2.00000 -101.54381 83 Cl 7 s Cor( 2s) 2.00000 -9.50229 84 Cl 7 s Val( 3s) 1.85257 -0.73411 85 Cl 7 s Ryd( 4s) 0.00305 0.52741 86 Cl 7 s Ryd( 5s) 0.00000 4.23992 87 Cl 7 px Cor( 2p) 2.00000 -7.23564 88 Cl 7 px Val( 3p) 1.90966 -0.32450 89 Cl 7 px Ryd( 4p) 0.00183 0.46256 90 Cl 7 py Cor( 2p) 1.99999 -7.23828 91 Cl 7 py Val( 3p) 1.73407 -0.31001 92 Cl 7 py Ryd( 4p) 0.00214 0.46974 93 Cl 7 pz Cor( 2p) 1.99999 -7.24206 94 Cl 7 pz Val( 3p) 1.46746 -0.28905 95 Cl 7 pz Ryd( 4p) 0.00314 0.45178 96 Cl 7 dxy Ryd( 3d) 0.00092 0.87036 97 Cl 7 dxz Ryd( 3d) 0.00183 0.89608 98 Cl 7 dyz Ryd( 3d) 0.00443 1.10366 99 Cl 7 dx2y2 Ryd( 3d) 0.00074 0.90571 100 Cl 7 dz2 Ryd( 3d) 0.00268 1.02602 101 H 8 s Val( 1s) 0.73477 0.08611 102 H 8 s Ryd( 2s) 0.00171 0.56266 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25839 2.00000 4.24299 0.01540 6.25839 C 2 -0.02063 2.00000 4.00953 0.01110 6.02063 C 3 -0.02063 2.00000 4.00953 0.01110 6.02063 C 4 -0.25839 2.00000 4.24299 0.01540 6.25839 H 5 0.26352 0.00000 0.73477 0.00171 0.73648 Cl 6 0.01550 9.99998 6.96376 0.02076 16.98450 Cl 7 0.01550 9.99998 6.96376 0.02076 16.98450 H 8 0.26352 0.00000 0.73477 0.00171 0.73648 ==================================================================== * Total * 0.00000 27.99994 31.90210 0.09796 60.00000 Natural Population --------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 31.90210 ( 99.6940% of 32) Natural Minimal Basis 59.90204 ( 99.8367% of 60) Natural Rydberg Basis 0.09796 ( 0.1633% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.21)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.88)2p( 3.13)3p( 0.01) C 3 [core]2s( 0.88)2p( 3.13)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.21)3p( 0.01)3d( 0.01) H 5 1s( 0.73) Cl 6 [core]3s( 1.85)3p( 5.11)3d( 0.01)4p( 0.01) Cl 7 [core]3s( 1.85)3p( 5.11)3d( 0.01)4p( 0.01) H 8 1s( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 56.78285 3.21715 14 7 0 9 3 3 2 2 1.89 57.68106 2.31894 14 8 0 8 2 2 3 2 1.88 59.28856 0.71144 14 10 0 6 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99994 (100.000% of 28) Valence Lewis 31.28862 ( 97.777% of 32) ================== ============================= Total Lewis 59.28856 ( 98.814% of 60) ----------------------------------------------------- Valence non-Lewis 0.65697 ( 1.095% of 60) Rydberg non-Lewis 0.05447 ( 0.091% of 60) ================== ============================= Total non-Lewis 0.71144 ( 1.186% of 60) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (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 6. (2.00000) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99477) LP ( 1)Cl 6 s( 82.25%)p 0.22( 17.74%)d 0.00( 0.01%) 0.0000 0.0000 0.9069 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0947 0.0078 0.0000 -0.4102 0.0078 0.0000 0.0000 -0.0073 0.0019 -0.0073 16. (1.97261) LP ( 2)Cl 6 s( 1.99%)p49.29( 97.99%)d 0.01( 0.02%) 0.0000 0.0000 0.1410 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8496 -0.0121 0.0000 0.5078 0.0086 0.0000 0.0000 -0.0071 0.0069 0.0111 17. (1.91079) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.0152 0.0000 0.0000 0.0000 18. (1.99477) LP ( 1)Cl 7 s( 82.25%)p 0.22( 17.74%)d 0.00( 0.01%) 0.0000 0.0000 0.9069 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0947 -0.0078 0.0000 -0.4102 0.0078 0.0000 0.0000 0.0073 0.0019 -0.0073 19. (1.97261) LP ( 2)Cl 7 s( 1.99%)p49.29( 97.99%)d 0.01( 0.02%) 0.0000 0.0000 0.1410 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.8496 0.0121 0.0000 0.5078 0.0086 0.0000 0.0000 0.0071 0.0069 0.0111 20. (1.91079) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0152 0.0000 0.0000 0.0000 21. (1.98600) BD ( 1) C 1- C 2 ( 48.70%) 0.6979* C 1 s( 41.16%)p 1.43( 58.75%)d 0.00( 0.09%) 0.0000 0.6412 -0.0218 -0.0035 0.0000 0.0000 -0.7648 -0.0257 -0.0427 0.0081 0.0000 0.0000 0.0034 -0.0262 -0.0126 ( 51.30%) 0.7162* C 2 s( 50.11%)p 0.99( 49.84%)d 0.00( 0.05%) 0.0000 0.7078 -0.0038 0.0065 0.0000 0.0000 0.7060 -0.0013 -0.0051 -0.0024 0.0000 0.0000 -0.0003 -0.0188 -0.0113 22. (1.88762) BD ( 2) C 1- C 2 ( 52.53%) 0.7248* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0265 -0.0069 0.0000 0.0000 0.0000 ( 47.47%) 0.6890* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0000 0.0000 0.0000 0.0000 0.0185 0.0009 0.0000 0.0000 0.0000 23. (1.98060) BD ( 1) C 1-Cl 7 ( 45.38%) 0.6736* C 1 s( 24.50%)p 3.07( 75.29%)d 0.01( 0.21%) 0.0000 0.4950 -0.0007 0.0051 0.0000 0.0000 0.4551 0.0256 -0.7383 -0.0046 0.0000 0.0000 -0.0340 -0.0144 0.0270 ( 54.62%) 0.7391*Cl 7 s( 15.96%)p 5.23( 83.45%)d 0.04( 0.59%) 0.0000 0.0000 0.3963 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5152 0.0301 0.0000 0.7523 -0.0466 0.0000 0.0000 -0.0614 -0.0206 0.0409 24. (1.97529) BD ( 1) C 1- H 8 ( 63.61%) 0.7975* C 1 s( 34.30%)p 1.91( 65.63%)d 0.00( 0.07%) 0.0000 0.5855 0.0149 -0.0002 0.0000 0.0000 0.4530 -0.0010 0.6716 -0.0058 0.0000 0.0000 0.0189 -0.0094 0.0154 ( 36.39%) 0.6033* H 8 s(100.00%) 1.0000 0.0069 25. (1.97689) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 49.57%)p 1.02( 50.36%)d 0.00( 0.06%) 0.0000 0.7041 -0.0019 -0.0068 0.0000 0.0000 -0.7071 0.0046 -0.0607 -0.0002 0.0000 0.0000 0.0015 -0.0221 -0.0117 ( 50.00%) 0.7071* C 3 s( 49.57%)p 1.02( 50.36%)d 0.00( 0.06%) 0.0000 0.7041 -0.0019 -0.0068 0.0000 0.0000 0.7071 -0.0046 -0.0607 -0.0002 0.0000 0.0000 -0.0015 -0.0221 -0.0117 26. (1.89636) BD ( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.22%)p99.99( 99.73%)d 0.26( 0.06%) 0.0000 0.0464 -0.0020 0.0020 0.0000 0.0000 -0.0394 0.0041 0.9978 -0.0049 0.0000 0.0000 -0.0238 -0.0013 0.0000 ( 50.00%) 0.7071* C 3 s( 0.22%)p99.99( 99.73%)d 0.26( 0.06%) 0.0000 0.0464 -0.0020 0.0020 0.0000 0.0000 0.0394 -0.0041 0.9978 -0.0049 0.0000 0.0000 0.0238 -0.0013 0.0000 27. (1.98600) BD ( 1) C 3- C 4 ( 51.30%) 0.7162* C 3 s( 50.11%)p 0.99( 49.84%)d 0.00( 0.05%) 0.0000 0.7078 -0.0038 0.0065 0.0000 0.0000 -0.7060 0.0013 -0.0051 -0.0024 0.0000 0.0000 0.0003 -0.0188 -0.0113 ( 48.70%) 0.6979* C 4 s( 41.16%)p 1.43( 58.75%)d 0.00( 0.09%) 0.0000 0.6412 -0.0218 -0.0035 0.0000 0.0000 0.7648 0.0257 -0.0427 0.0081 0.0000 0.0000 -0.0034 -0.0262 -0.0126 28. (1.88762) BD ( 2) C 3- C 4 ( 47.47%) 0.6890* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0009 0.0000 0.0000 0.0000 ( 52.53%) 0.7248* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0129 0.0000 0.0000 0.0000 0.0000 0.0265 -0.0069 0.0000 0.0000 0.0000 29. (1.97529) BD ( 1) C 4- H 5 ( 63.61%) 0.7975* C 4 s( 34.30%)p 1.91( 65.63%)d 0.00( 0.07%) 0.0000 0.5855 0.0149 -0.0002 0.0000 0.0000 -0.4530 0.0010 0.6716 -0.0058 0.0000 0.0000 -0.0189 -0.0094 0.0154 ( 36.39%) 0.6033* H 5 s(100.00%) 1.0000 0.0069 30. (1.98060) BD ( 1) C 4-Cl 6 ( 45.38%) 0.6736* C 4 s( 24.50%)p 3.07( 75.29%)d 0.01( 0.21%) 0.0000 0.4950 -0.0007 0.0051 0.0000 0.0000 -0.4551 -0.0256 -0.7383 -0.0046 0.0000 0.0000 0.0340 -0.0144 0.0270 ( 54.62%) 0.7391*Cl 6 s( 15.96%)p 5.23( 83.45%)d 0.04( 0.59%) 0.0000 0.0000 0.3963 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.5152 -0.0301 0.0000 0.7523 -0.0466 0.0000 0.0000 0.0614 -0.0206 0.0409 ---------------- non-Lewis ---------------------------------------------------- 31. (0.02198) BD*( 1) C 1- C 2 ( 51.30%) 0.7162* C 1 s( 41.16%)p 1.43( 58.75%)d 0.00( 0.09%) 0.0000 -0.6412 0.0218 0.0035 0.0000 0.0000 0.7648 0.0257 0.0427 -0.0081 0.0000 0.0000 -0.0034 0.0262 0.0126 ( 48.70%) -0.6979* C 2 s( 50.11%)p 0.99( 49.84%)d 0.00( 0.05%) 0.0000 -0.7078 0.0038 -0.0065 0.0000 0.0000 -0.7060 0.0013 0.0051 0.0024 0.0000 0.0000 0.0003 0.0188 0.0113 32. (0.19425) BD*( 2) C 1- C 2 ( 47.47%) 0.6890* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0129 0.0000 0.0000 0.0000 0.0000 0.0265 0.0069 0.0000 0.0000 0.0000 ( 52.53%) -0.7248* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0009 0.0000 0.0000 0.0000 33. (0.04046) BD*( 1) C 1-Cl 7 ( 54.62%) 0.7391* C 1 s( 24.50%)p 3.07( 75.29%)d 0.01( 0.21%) 0.0000 0.4950 -0.0007 0.0051 0.0000 0.0000 0.4551 0.0256 -0.7383 -0.0046 0.0000 0.0000 -0.0340 -0.0144 0.0270 ( 45.38%) -0.6736*Cl 7 s( 15.96%)p 5.23( 83.45%)d 0.04( 0.59%) 0.0000 0.0000 0.3963 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5152 0.0301 0.0000 0.7523 -0.0466 0.0000 0.0000 -0.0614 -0.0206 0.0409 34. (0.02494) BD*( 1) C 1- H 8 ( 36.39%) 0.6033* C 1 s( 34.30%)p 1.91( 65.63%)d 0.00( 0.07%) 0.0000 -0.5855 -0.0149 0.0002 0.0000 0.0000 -0.4530 0.0010 -0.6716 0.0058 0.0000 0.0000 -0.0189 0.0094 -0.0154 ( 63.61%) -0.7975* H 8 s(100.00%) -1.0000 -0.0069 35. (0.02725) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 49.57%)p 1.02( 50.36%)d 0.00( 0.06%) 0.0000 0.7041 -0.0019 -0.0068 0.0000 0.0000 -0.7071 0.0046 -0.0607 -0.0002 0.0000 0.0000 0.0015 -0.0221 -0.0117 ( 50.00%) -0.7071* C 3 s( 49.57%)p 1.02( 50.36%)d 0.00( 0.06%) 0.0000 0.7041 -0.0019 -0.0068 0.0000 0.0000 0.7071 -0.0046 -0.0607 -0.0002 0.0000 0.0000 -0.0015 -0.0221 -0.0117 36. (0.06643) BD*( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.22%)p99.99( 99.73%)d 0.26( 0.06%) 0.0000 0.0464 -0.0020 0.0020 0.0000 0.0000 -0.0394 0.0041 0.9978 -0.0049 0.0000 0.0000 -0.0238 -0.0013 0.0000 ( 50.00%) -0.7071* C 3 s( 0.22%)p99.99( 99.73%)d 0.26( 0.06%) 0.0000 0.0464 -0.0020 0.0020 0.0000 0.0000 0.0394 -0.0041 0.9978 -0.0049 0.0000 0.0000 0.0238 -0.0013 0.0000 37. (0.02198) BD*( 1) C 3- C 4 ( 48.70%) 0.6979* C 3 s( 50.11%)p 0.99( 49.84%)d 0.00( 0.05%) 0.0000 0.7078 -0.0038 0.0065 0.0000 0.0000 -0.7060 0.0013 -0.0051 -0.0024 0.0000 0.0000 0.0003 -0.0188 -0.0113 ( 51.30%) -0.7162* C 4 s( 41.16%)p 1.43( 58.75%)d 0.00( 0.09%) 0.0000 0.6412 -0.0218 -0.0035 0.0000 0.0000 0.7648 0.0257 -0.0427 0.0081 0.0000 0.0000 -0.0034 -0.0262 -0.0126 38. (0.19425) BD*( 2) C 3- C 4 ( 52.53%) 0.7248* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0009 0.0000 0.0000 0.0000 ( 47.47%) -0.6890* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0129 0.0000 0.0000 0.0000 0.0000 0.0265 -0.0069 0.0000 0.0000 0.0000 39. (0.02494) BD*( 1) C 4- H 5 ( 36.39%) 0.6033* C 4 s( 34.30%)p 1.91( 65.63%)d 0.00( 0.07%) 0.0000 -0.5855 -0.0149 0.0002 0.0000 0.0000 0.4530 -0.0010 -0.6716 0.0058 0.0000 0.0000 0.0189 0.0094 -0.0154 ( 63.61%) -0.7975* H 5 s(100.00%) -1.0000 -0.0069 40. (0.04046) BD*( 1) C 4-Cl 6 ( 54.62%) 0.7391* C 4 s( 24.50%)p 3.07( 75.29%)d 0.01( 0.21%) 0.0000 0.4950 -0.0007 0.0051 0.0000 0.0000 -0.4551 -0.0256 -0.7383 -0.0046 0.0000 0.0000 0.0340 -0.0144 0.0270 ( 45.38%) -0.6736*Cl 6 s( 15.96%)p 5.23( 83.45%)d 0.04( 0.59%) 0.0000 0.0000 0.3963 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.5152 -0.0301 0.0000 0.7523 -0.0466 0.0000 0.0000 0.0614 -0.0206 0.0409 41. (0.00432) RY ( 1) C 1 s( 13.21%)p 5.71( 75.42%)d 0.86( 11.36%) 0.0000 0.0057 0.3608 -0.0435 0.0000 0.0000 -0.0428 0.8673 0.0085 0.0133 0.0000 0.0000 0.1388 0.1170 0.2840 42. (0.00178) RY ( 2) C 1 s( 10.17%)p 7.47( 75.96%)d 1.36( 13.87%) 0.0000 -0.0009 0.3174 0.0308 0.0000 0.0000 -0.0007 -0.1191 0.0094 0.8633 0.0000 0.0000 -0.3592 0.0037 0.0984 43. (0.00159) RY ( 3) C 1 s( 0.00%)p 1.00( 40.61%)d 1.46( 59.39%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.6372 0.0000 0.0000 0.0000 0.0000 -0.6127 0.4675 0.0000 0.0000 0.0000 44. (0.00118) RY ( 4) C 1 s( 32.13%)p 0.37( 11.99%)d 1.74( 55.88%) 0.0000 0.0073 0.5648 -0.0472 0.0000 0.0000 0.0072 -0.3374 -0.0419 0.0652 0.0000 0.0000 0.7407 0.0586 -0.0816 45. (0.00063) RY ( 5) C 1 s( 33.74%)p 0.32( 10.64%)d 1.65( 55.62%) 0.0000 -0.0007 0.5801 0.0284 0.0000 0.0000 -0.0045 0.0465 0.0070 -0.3227 0.0000 0.0000 -0.4210 -0.3342 -0.5170 46. (0.00033) RY ( 6) C 1 s( 0.00%)p 1.00( 56.38%)d 0.77( 43.62%) 0.0000 0.0000 0.0000 0.0000 0.0153 0.7507 0.0000 0.0000 0.0000 0.0000 0.3563 -0.5561 0.0000 0.0000 0.0000 47. (0.00001) RY ( 7) C 1 s( 31.16%)p 0.64( 20.04%)d 1.57( 48.80%) 48. (0.00000) RY ( 8) C 1 s( 78.61%)p 0.08( 6.16%)d 0.19( 15.23%) 49. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 3.09%)d31.35( 96.91%) 50. (0.00000) RY (10) C 1 s( 1.03%)p 0.11( 0.11%)d96.39( 98.86%) 51. (0.00531) RY ( 1) C 2 s( 4.00%)p22.72( 90.89%)d 1.28( 5.11%) 0.0000 0.0031 0.1956 -0.0414 0.0000 0.0000 0.0012 -0.2117 0.0111 0.9295 0.0000 0.0000 0.2257 -0.0126 0.0059 52. (0.00190) RY ( 2) C 2 s( 61.47%)p 0.62( 37.97%)d 0.01( 0.56%) 0.0000 -0.0007 0.7823 0.0525 0.0000 0.0000 0.0033 0.6157 -0.0009 -0.0242 0.0000 0.0000 0.0073 -0.0500 -0.0550 53. (0.00163) RY ( 3) C 2 s( 0.00%)p 1.00( 53.38%)d 0.87( 46.62%) 0.0000 0.0000 0.0000 0.0000 0.0104 0.7305 0.0000 0.0000 0.0000 0.0000 -0.6823 -0.0255 0.0000 0.0000 0.0000 54. (0.00033) RY ( 4) C 2 s( 0.00%)p 1.00( 45.50%)d 1.20( 54.50%) 0.0000 0.0000 0.0000 0.0000 -0.0154 0.6743 0.0000 0.0000 0.0000 0.0000 0.7266 -0.1305 0.0000 0.0000 0.0000 55. (0.00021) RY ( 5) C 2 s( 26.85%)p 2.11( 56.68%)d 0.61( 16.47%) 0.0000 0.0012 0.5064 -0.1099 0.0000 0.0000 -0.0015 -0.6637 0.0113 -0.3552 0.0000 0.0000 0.3844 0.0046 -0.1300 56. (0.00015) RY ( 6) C 2 s( 88.35%)p 0.04( 3.47%)d 0.09( 8.18%) 0.0000 0.0067 0.1065 0.9339 0.0000 0.0000 -0.0096 -0.1859 -0.0041 0.0016 0.0000 0.0000 -0.1055 0.0554 0.2600 57. (0.00001) RY ( 7) C 2 s( 17.32%)p 0.36( 6.28%)d 4.41( 76.40%) 58. (0.00000) RY ( 8) C 2 s( 1.68%)p 2.73( 4.58%)d55.82( 93.74%) 59. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 1.16%)d85.28( 98.84%) 60. (0.00000) RY (10) C 2 s( 0.43%)p 0.45( 0.20%)d99.99( 99.37%) 61. (0.00531) RY ( 1) C 3 s( 4.00%)p22.72( 90.89%)d 1.28( 5.11%) 0.0000 0.0031 0.1956 -0.0414 0.0000 0.0000 -0.0012 0.2117 0.0111 0.9295 0.0000 0.0000 -0.2257 -0.0126 0.0059 62. (0.00190) RY ( 2) C 3 s( 61.47%)p 0.62( 37.97%)d 0.01( 0.56%) 0.0000 -0.0007 0.7823 0.0525 0.0000 0.0000 -0.0033 -0.6157 -0.0009 -0.0242 0.0000 0.0000 -0.0073 -0.0500 -0.0550 63. (0.00163) RY ( 3) C 3 s( 0.00%)p 1.00( 53.38%)d 0.87( 46.62%) 0.0000 0.0000 0.0000 0.0000 0.0104 0.7305 0.0000 0.0000 0.0000 0.0000 0.6823 -0.0255 0.0000 0.0000 0.0000 64. (0.00033) RY ( 4) C 3 s( 0.00%)p 1.00( 45.50%)d 1.20( 54.50%) 0.0000 0.0000 0.0000 0.0000 0.0154 -0.6743 0.0000 0.0000 0.0000 0.0000 0.7266 0.1305 0.0000 0.0000 0.0000 65. (0.00021) RY ( 5) C 3 s( 26.85%)p 2.11( 56.68%)d 0.61( 16.47%) 0.0000 0.0012 0.5064 -0.1099 0.0000 0.0000 0.0015 0.6637 0.0113 -0.3552 0.0000 0.0000 -0.3844 0.0046 -0.1300 66. (0.00015) RY ( 6) C 3 s( 88.35%)p 0.04( 3.47%)d 0.09( 8.18%) 0.0000 0.0067 0.1065 0.9339 0.0000 0.0000 0.0096 0.1859 -0.0041 0.0016 0.0000 0.0000 0.1055 0.0554 0.2600 67. (0.00001) RY ( 7) C 3 s( 17.32%)p 0.36( 6.28%)d 4.41( 76.40%) 68. (0.00000) RY ( 8) C 3 s( 1.68%)p 2.73( 4.58%)d55.82( 93.74%) 69. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 1.16%)d85.28( 98.84%) 70. (0.00000) RY (10) C 3 s( 0.43%)p 0.45( 0.20%)d99.99( 99.37%) 71. (0.00432) RY ( 1) C 4 s( 13.21%)p 5.71( 75.42%)d 0.86( 11.36%) 0.0000 0.0057 0.3608 -0.0435 0.0000 0.0000 0.0428 -0.8673 0.0085 0.0133 0.0000 0.0000 -0.1388 0.1170 0.2840 72. (0.00178) RY ( 2) C 4 s( 10.17%)p 7.47( 75.96%)d 1.36( 13.87%) 0.0000 -0.0009 0.3174 0.0308 0.0000 0.0000 0.0007 0.1191 0.0094 0.8633 0.0000 0.0000 0.3592 0.0037 0.0984 73. (0.00159) RY ( 3) C 4 s( 0.00%)p 1.00( 40.61%)d 1.46( 59.39%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.6372 0.0000 0.0000 0.0000 0.0000 0.6127 0.4675 0.0000 0.0000 0.0000 74. (0.00118) RY ( 4) C 4 s( 32.13%)p 0.37( 11.99%)d 1.74( 55.88%) 0.0000 0.0073 0.5648 -0.0472 0.0000 0.0000 -0.0072 0.3374 -0.0419 0.0652 0.0000 0.0000 -0.7407 0.0586 -0.0816 75. (0.00063) RY ( 5) C 4 s( 33.74%)p 0.32( 10.64%)d 1.65( 55.62%) 0.0000 -0.0007 0.5801 0.0284 0.0000 0.0000 0.0045 -0.0465 0.0070 -0.3227 0.0000 0.0000 0.4210 -0.3342 -0.5170 76. (0.00033) RY ( 6) C 4 s( 0.00%)p 1.00( 56.38%)d 0.77( 43.62%) 0.0000 0.0000 0.0000 0.0000 0.0153 0.7507 0.0000 0.0000 0.0000 0.0000 -0.3563 -0.5561 0.0000 0.0000 0.0000 77. (0.00001) RY ( 7) C 4 s( 31.16%)p 0.64( 20.04%)d 1.57( 48.80%) 78. (0.00000) RY ( 8) C 4 s( 78.61%)p 0.08( 6.16%)d 0.19( 15.23%) 79. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 3.09%)d31.35( 96.91%) 80. (0.00000) RY (10) C 4 s( 1.03%)p 0.11( 0.11%)d96.39( 98.86%) 81. (0.00175) RY ( 1) H 5 s(100.00%) -0.0069 1.0000 82. (0.00345) RY ( 1)Cl 6 s( 0.00%)p 1.00( 37.50%)d 1.67( 62.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.6123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4711 0.6349 0.0000 0.0000 0.0000 83. (0.00191) RY ( 2)Cl 6 s( 0.02%)p99.99( 59.49%)d99.99( 40.48%) 0.0000 0.0000 0.0033 0.0129 0.0078 0.0000 0.0000 0.0000 0.0000 0.0090 -0.5740 0.0000 0.0098 0.5150 0.0000 0.0000 0.1913 -0.2467 -0.5544 84. (0.00070) RY ( 3)Cl 6 s( 10.10%)p 5.54( 55.97%)d 3.36( 33.93%) 0.0000 0.0000 0.0231 0.3159 -0.0264 0.0000 0.0000 0.0000 0.0000 0.0562 0.4087 0.0000 0.0789 0.6191 0.0000 0.0000 -0.4410 0.3511 -0.1469 85. (0.00002) RY ( 4)Cl 6 s( 1.91%)p13.98( 26.68%)d37.42( 71.41%) 86. (0.00001) RY ( 5)Cl 6 s( 12.98%)p 0.96( 12.45%)d 5.75( 74.57%) 87. (0.00000) RY ( 6)Cl 6 s( 0.00%)p 1.00( 1.77%)d55.38( 98.23%) 88. (0.00000) RY ( 7)Cl 6 s( 51.40%)p 0.21( 10.88%)d 0.73( 37.72%) 89. (0.00000) RY ( 8)Cl 6 s( 0.00%)p 1.00( 60.76%)d 0.65( 39.24%) 90. (0.00000) RY ( 9)Cl 6 s( 93.61%)p 0.02( 1.74%)d 0.05( 4.65%) 91. (0.00000) RY (10)Cl 6 s( 29.78%)p 1.13( 33.61%)d 1.23( 36.61%) 92. (0.00345) RY ( 1)Cl 7 s( 0.00%)p 1.00( 37.50%)d 1.67( 62.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.6123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4711 0.6349 0.0000 0.0000 0.0000 93. (0.00191) RY ( 2)Cl 7 s( 0.02%)p99.99( 59.49%)d99.99( 40.48%) 0.0000 0.0000 0.0033 0.0129 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0090 0.5740 0.0000 0.0098 0.5150 0.0000 0.0000 -0.1913 -0.2467 -0.5544 94. (0.00070) RY ( 3)Cl 7 s( 10.10%)p 5.54( 55.97%)d 3.36( 33.93%) 0.0000 0.0000 0.0231 0.3159 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0562 -0.4087 0.0000 0.0789 0.6191 0.0000 0.0000 0.4410 0.3511 -0.1469 95. (0.00002) RY ( 4)Cl 7 s( 1.91%)p13.98( 26.68%)d37.42( 71.41%) 96. (0.00001) RY ( 5)Cl 7 s( 12.98%)p 0.96( 12.45%)d 5.75( 74.57%) 97. (0.00000) RY ( 6)Cl 7 s( 0.00%)p 1.00( 1.77%)d55.38( 98.23%) 98. (0.00000) RY ( 7)Cl 7 s( 51.40%)p 0.21( 10.88%)d 0.73( 37.72%) 99. (0.00000) RY ( 8)Cl 7 s( 0.00%)p 1.00( 60.76%)d 0.65( 39.24%) 100. (0.00000) RY ( 9)Cl 7 s( 93.61%)p 0.02( 1.74%)d 0.05( 4.65%) 101. (0.00000) RY (10)Cl 7 s( 29.78%)p 1.13( 33.61%)d 1.23( 36.61%) 102. (0.00175) RY ( 1) H 8 s(100.00%) -0.0069 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 16. LP ( 2)Cl 6 -- -- 56.9 270.0 -- -- -- -- 17. LP ( 3)Cl 6 -- -- 88.0 178.9 -- -- -- -- 19. LP ( 2)Cl 7 -- -- 56.9 90.0 -- -- -- -- 20. LP ( 3)Cl 7 -- -- 88.0 181.1 -- -- -- -- 21. BD ( 1) C 1- C 2 90.8 270.0 93.3 270.0 2.6 -- -- -- 22. BD ( 2) C 1- C 2 90.8 270.0 90.2 180.9 89.1 90.0 179.2 89.2 23. BD ( 1) C 1-Cl 7 146.1 90.0 148.3 90.0 2.2 -- -- -- 25. BD ( 1) C 2- C 3 90.0 270.0 94.5 270.0 4.5 94.5 90.0 4.5 26. BD ( 2) C 2- C 3 90.0 270.0 4.0 270.0 86.0 4.0 90.0 86.0 27. BD ( 1) C 3- C 4 89.2 270.0 -- -- -- 93.3 90.0 2.6 28. BD ( 2) C 3- C 4 89.2 270.0 90.0 180.8 89.2 90.2 179.1 89.1 30. BD ( 1) C 4-Cl 6 146.1 270.0 148.3 270.0 2.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 15. LP ( 1)Cl 6 39. BD*( 1) C 4- H 5 0.69 1.15 0.025 15. LP ( 1)Cl 6 72. RY ( 2) C 4 0.95 1.85 0.037 16. LP ( 2)Cl 6 36. BD*( 2) C 2- C 3 0.52 0.43 0.013 16. LP ( 2)Cl 6 37. BD*( 1) C 3- C 4 5.05 1.02 0.064 16. LP ( 2)Cl 6 39. BD*( 1) C 4- H 5 3.49 0.79 0.047 16. LP ( 2)Cl 6 71. RY ( 1) C 4 0.90 1.12 0.028 17. LP ( 3)Cl 6 38. BD*( 2) C 3- C 4 14.00 0.36 0.063 17. LP ( 3)Cl 6 73. RY ( 3) C 4 0.56 1.61 0.027 17. LP ( 3)Cl 6 76. RY ( 6) C 4 0.67 1.40 0.027 18. LP ( 1)Cl 7 34. BD*( 1) C 1- H 8 0.69 1.15 0.025 18. LP ( 1)Cl 7 42. RY ( 2) C 1 0.95 1.85 0.037 19. LP ( 2)Cl 7 31. BD*( 1) C 1- C 2 5.05 1.02 0.064 19. LP ( 2)Cl 7 34. BD*( 1) C 1- H 8 3.49 0.79 0.047 19. LP ( 2)Cl 7 36. BD*( 2) C 2- C 3 0.52 0.43 0.013 19. LP ( 2)Cl 7 41. RY ( 1) C 1 0.90 1.12 0.028 20. LP ( 3)Cl 7 32. BD*( 2) C 1- C 2 14.00 0.36 0.063 20. LP ( 3)Cl 7 43. RY ( 3) C 1 0.56 1.61 0.027 20. LP ( 3)Cl 7 46. RY ( 6) C 1 0.67 1.40 0.027 21. BD ( 1) C 1- C 2 34. BD*( 1) C 1- H 8 1.22 1.15 0.033 21. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 3 9.94 1.50 0.109 21. BD ( 1) C 1- C 2 37. BD*( 1) C 3- C 4 2.31 1.38 0.050 21. BD ( 1) C 1- C 2 62. RY ( 2) C 3 2.14 2.88 0.070 22. BD ( 2) C 1- C 2 32. BD*( 2) C 1- C 2 1.82 0.34 0.022 22. BD ( 2) C 1- C 2 38. BD*( 2) C 3- C 4 26.35 0.34 0.085 22. BD ( 2) C 1- C 2 63. RY ( 3) C 3 2.03 1.65 0.052 22. BD ( 2) C 1- C 2 92. RY ( 1)Cl 7 2.08 0.99 0.041 23. BD ( 1) C 1-Cl 7 35. BD*( 1) C 2- C 3 1.58 1.44 0.043 23. BD ( 1) C 1-Cl 7 36. BD*( 2) C 2- C 3 4.90 0.72 0.053 23. BD ( 1) C 1-Cl 7 51. RY ( 1) C 2 2.53 1.44 0.054 24. BD ( 1) C 1- H 8 31. BD*( 1) C 1- C 2 1.71 1.23 0.041 24. BD ( 1) C 1- H 8 35. BD*( 1) C 2- C 3 3.86 1.35 0.064 24. BD ( 1) C 1- H 8 36. BD*( 2) C 2- C 3 5.18 0.64 0.051 24. BD ( 1) C 1- H 8 51. RY ( 1) C 2 2.43 1.35 0.051 24. BD ( 1) C 1- H 8 93. RY ( 2)Cl 7 0.70 1.14 0.025 25. BD ( 1) C 2- C 3 31. BD*( 1) C 1- C 2 7.99 1.39 0.094 25. BD ( 1) C 2- C 3 37. BD*( 1) C 3- C 4 7.99 1.39 0.094 26. BD ( 2) C 2- C 3 33. BD*( 1) C 1-Cl 7 10.42 0.44 0.060 26. BD ( 2) C 2- C 3 34. BD*( 1) C 1- H 8 4.77 0.76 0.054 26. BD ( 2) C 2- C 3 39. BD*( 1) C 4- H 5 4.77 0.76 0.054 26. BD ( 2) C 2- C 3 40. BD*( 1) C 4-Cl 6 10.42 0.44 0.060 26. BD ( 2) C 2- C 3 42. RY ( 2) C 1 0.90 1.45 0.032 26. BD ( 2) C 2- C 3 72. RY ( 2) C 4 0.90 1.45 0.032 27. BD ( 1) C 3- C 4 31. BD*( 1) C 1- C 2 2.31 1.38 0.050 27. BD ( 1) C 3- C 4 35. BD*( 1) C 2- C 3 9.94 1.50 0.109 27. BD ( 1) C 3- C 4 39. BD*( 1) C 4- H 5 1.22 1.15 0.033 27. BD ( 1) C 3- C 4 52. RY ( 2) C 2 2.14 2.88 0.070 28. BD ( 2) C 3- C 4 32. BD*( 2) C 1- C 2 26.35 0.34 0.085 28. BD ( 2) C 3- C 4 38. BD*( 2) C 3- C 4 1.82 0.34 0.022 28. BD ( 2) C 3- C 4 53. RY ( 3) C 2 2.03 1.65 0.052 28. BD ( 2) C 3- C 4 82. RY ( 1)Cl 6 2.08 0.99 0.041 29. BD ( 1) C 4- H 5 35. BD*( 1) C 2- C 3 3.86 1.35 0.064 29. BD ( 1) C 4- H 5 36. BD*( 2) C 2- C 3 5.18 0.64 0.051 29. BD ( 1) C 4- H 5 37. BD*( 1) C 3- C 4 1.71 1.23 0.041 29. BD ( 1) C 4- H 5 61. RY ( 1) C 3 2.43 1.35 0.051 29. BD ( 1) C 4- H 5 83. RY ( 2)Cl 6 0.70 1.14 0.025 30. BD ( 1) C 4-Cl 6 35. BD*( 1) C 2- C 3 1.58 1.44 0.043 30. BD ( 1) C 4-Cl 6 36. BD*( 2) C 2- C 3 4.90 0.72 0.053 30. BD ( 1) C 4-Cl 6 61. RY ( 1) C 3 2.53 1.44 0.054 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H2Cl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.27632 2. CR ( 1) C 2 2.00000 -10.23502 3. CR ( 1) C 3 2.00000 -10.23502 4. CR ( 1) C 4 2.00000 -10.27632 5. CR ( 1)Cl 6 2.00000 -101.54381 6. CR ( 2)Cl 6 2.00000 -9.50229 7. CR ( 3)Cl 6 2.00000 -7.23564 8. CR ( 4)Cl 6 1.99999 -7.23828 9. CR ( 5)Cl 6 1.99999 -7.24206 10. CR ( 1)Cl 7 2.00000 -101.54381 11. CR ( 2)Cl 7 2.00000 -9.50229 12. CR ( 3)Cl 7 2.00000 -7.23564 13. CR ( 4)Cl 7 1.99999 -7.23828 14. CR ( 5)Cl 7 1.99999 -7.24206 15. LP ( 1)Cl 6 1.99477 -0.69556 72(v),39(v) 16. LP ( 2)Cl 6 1.97261 -0.33451 37(v),39(v),71(v),36(r) 17. LP ( 3)Cl 6 1.91079 -0.32476 38(v),76(v),73(v) 18. LP ( 1)Cl 7 1.99477 -0.69556 42(v),34(v) 19. LP ( 2)Cl 7 1.97261 -0.33451 31(v),34(v),41(v),36(r) 20. LP ( 3)Cl 7 1.91079 -0.32476 32(v),46(v),43(v) 21. BD ( 1) C 1- C 2 1.98600 -0.69451 35(g),37(v),62(v),34(g) 22. BD ( 2) C 1- C 2 1.88762 -0.30772 38(v),92(v),63(v),32(g) 23. BD ( 1) C 1-Cl 7 1.98060 -0.62685 36(v),51(v),35(v) 24. BD ( 1) C 1- H 8 1.97529 -0.54195 36(v),35(v),51(v),31(g) 93(v) 25. BD ( 1) C 2- C 3 1.97689 -0.70310 31(g),37(g) 26. BD ( 2) C 2- C 3 1.89636 -0.29960 33(v),40(v),34(v),39(v) 42(v),72(v) 27. BD ( 1) C 3- C 4 1.98600 -0.69451 35(g),31(v),52(v),39(g) 28. BD ( 2) C 3- C 4 1.88762 -0.30772 32(v),82(v),53(v),38(g) 29. BD ( 1) C 4- H 5 1.97529 -0.54195 36(v),35(v),61(v),37(g) 83(v) 30. BD ( 1) C 4-Cl 6 1.98060 -0.62685 36(v),61(v),35(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1- C 2 0.02198 0.69028 32. BD*( 2) C 1- C 2 0.19425 0.03532 33. BD*( 1) C 1-Cl 7 0.04046 0.13688 34. BD*( 1) C 1- H 8 0.02494 0.45757 35. BD*( 1) C 2- C 3 0.02725 0.80915 36. BD*( 2) C 2- C 3 0.06643 0.09639 37. BD*( 1) C 3- C 4 0.02198 0.69028 38. BD*( 2) C 3- C 4 0.19425 0.03532 39. BD*( 1) C 4- H 5 0.02494 0.45757 40. BD*( 1) C 4-Cl 6 0.04046 0.13688 41. RY ( 1) C 1 0.00432 0.78069 42. RY ( 2) C 1 0.00178 1.15378 43. RY ( 3) C 1 0.00159 1.28970 44. RY ( 4) C 1 0.00118 1.52505 45. RY ( 5) C 1 0.00063 1.73151 46. RY ( 6) C 1 0.00033 1.07194 47. RY ( 7) C 1 0.00001 2.26344 48. RY ( 8) C 1 0.00000 3.30211 49. RY ( 9) C 1 0.00000 1.75193 50. RY (10) C 1 0.00000 2.08863 51. RY ( 1) C 2 0.00531 0.80880 52. RY ( 2) C 2 0.00190 2.18280 53. RY ( 3) C 2 0.00163 1.33825 54. RY ( 4) C 2 0.00033 1.45770 55. RY ( 5) C 2 0.00021 1.29222 56. RY ( 6) C 2 0.00015 2.67308 57. RY ( 7) C 2 0.00001 2.20497 58. RY ( 8) C 2 0.00000 2.64930 59. RY ( 9) C 2 0.00000 1.69093 60. RY (10) C 2 0.00000 2.13944 61. RY ( 1) C 3 0.00531 0.80880 62. RY ( 2) C 3 0.00190 2.18280 63. RY ( 3) C 3 0.00163 1.33825 64. RY ( 4) C 3 0.00033 1.45770 65. RY ( 5) C 3 0.00021 1.29222 66. RY ( 6) C 3 0.00015 2.67308 67. RY ( 7) C 3 0.00001 2.20497 68. RY ( 8) C 3 0.00000 2.64930 69. RY ( 9) C 3 0.00000 1.69093 70. RY (10) C 3 0.00000 2.13944 71. RY ( 1) C 4 0.00432 0.78069 72. RY ( 2) C 4 0.00178 1.15378 73. RY ( 3) C 4 0.00159 1.28970 74. RY ( 4) C 4 0.00118 1.52505 75. RY ( 5) C 4 0.00063 1.73151 76. RY ( 6) C 4 0.00033 1.07194 77. RY ( 7) C 4 0.00001 2.26344 78. RY ( 8) C 4 0.00000 3.30211 79. RY ( 9) C 4 0.00000 1.75193 80. RY (10) C 4 0.00000 2.08863 81. RY ( 1) H 5 0.00175 0.55869 82. RY ( 1)Cl 6 0.00345 0.68429 83. RY ( 2)Cl 6 0.00191 0.59683 84. RY ( 3)Cl 6 0.00070 0.55091 85. RY ( 4)Cl 6 0.00002 1.02789 86. RY ( 5)Cl 6 0.00001 0.80963 87. RY ( 6)Cl 6 0.00000 0.85582 88. RY ( 7)Cl 6 0.00000 0.93810 89. RY ( 8)Cl 6 0.00000 0.68914 90. RY ( 9)Cl 6 0.00000 3.82791 91. RY (10)Cl 6 0.00000 0.95248 92. RY ( 1)Cl 7 0.00345 0.68429 93. RY ( 2)Cl 7 0.00191 0.59683 94. RY ( 3)Cl 7 0.00070 0.55091 95. RY ( 4)Cl 7 0.00002 1.02789 96. RY ( 5)Cl 7 0.00001 0.80963 97. RY ( 6)Cl 7 0.00000 0.85582 98. RY ( 7)Cl 7 0.00000 0.93810 99. RY ( 8)Cl 7 0.00000 0.68914 100. RY ( 9)Cl 7 0.00000 3.82791 101. RY (10)Cl 7 0.00000 0.95248 102. RY ( 1) H 8 0.00175 0.55869 ------------------------------- Total Lewis 59.28856 ( 98.8143%) Valence non-Lewis 0.65697 ( 1.0950%) Rydberg non-Lewis 0.05447 ( 0.0908%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 6 3 7 3 END BOND D 1 2 S 1 7 S 1 8 D 2 3 D 3 4 S 4 5 S 4 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.08357439 1 1 0 22 0 2.000 1.512 2 17/55 0.07451738 17 70 0 0 0 0.216 0.120 QPNRT(17/55): D(0)=0.08357439; D(w)=0.07451738; dbmax=0.216; dbrms=0.120 Timing(sec): search=0.67; Gram matrix=0.05; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 1 1 2. C 2 0 2 0 0 0 0 0 3. C 0 2 0 2 0 0 0 0 4. C 0 0 2 0 1 1 0 0 5. H 0 0 0 1 0 0 0 0 6. Cl 0 0 0 1 0 3 0 0 7. Cl 1 0 0 0 0 0 3 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 39.85 2 11.74 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 3 11.74 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 4 4.37 ( C 2- C 3), C 3- C 4, ( C 4-Cl 6), Cl 6 5 4.37 C 1- C 2, ( C 1-Cl 7), ( C 2- C 3), Cl 7 6 3.74 ( C 3- C 4), C 4-Cl 6, C 3, (Cl 6) 7 3.74 ( C 1- C 2), C 1-Cl 7, C 2, (Cl 7) 8 2.99 C 1- C 2, ( C 1-Cl 7), ( C 2- C 3), C 3 9 2.99 ( C 2- C 3), C 3- C 4, ( C 4-Cl 6), C 2 10 2.68 ( C 1- C 2), ( C 2- C 3), C 1, C 2 11 2.68 ( C 2- C 3), ( C 3- C 4), C 3, C 4 12 1.82 ( C 2- C 3), ( C 3- C 4), C 2, C 3 13 1.82 ( C 1- C 2), ( C 2- C 3), C 2, C 3 14 1.43 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 15 1.43 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 16 1.31 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 17 1.31 C 1- C 2, ( C 1- H 8), ( C 2- C 3), H 8 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1441 1.7840 0.0000 0.0000 0.0000 0.0000 0.9638 0.9726 c --- 1.6955 0.0000 0.0000 0.0000 0.0000 0.8472 0.7077 i --- 0.0885 0.0000 0.0000 0.0000 0.0000 0.1166 0.2649 2. C t 1.7840 0.1447 1.9428 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.6955 --- 1.9428 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0885 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.9428 0.1447 1.7840 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.9428 --- 1.6955 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0885 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.7840 0.1441 0.9726 0.9638 0.0000 0.0000 c 0.0000 0.0000 1.6955 --- 0.7077 0.8472 0.0000 0.0000 i 0.0000 0.0000 0.0885 --- 0.2649 0.1166 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9726 0.0131 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7077 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2649 --- 0.0000 0.0000 0.0000 6. Cl t 0.0000 0.0000 0.0000 0.9638 0.0000 3.0063 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8472 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1166 0.0000 --- 0.0000 0.0000 7. Cl t 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 3.0063 0.0000 c 0.8472 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1166 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 c 0.7077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.7204 3.2504 0.4699 7.7289 2. C 3.7268 3.6383 0.0885 7.7429 3. C 3.7268 3.6383 0.0885 7.7429 4. C 3.7204 3.2504 0.4699 7.7289 5. H 0.9726 0.7077 0.2649 1.9714 6. Cl 0.9638 0.8472 0.1166 7.9402 7. Cl 0.9638 0.8472 0.1166 7.9402 8. H 0.9726 0.7077 0.2649 1.9714 $NRTSTR STR ! Wgt=39.85%; rhoNL=0.71144; D(0)=0.08357 LONE 6 3 7 3 END BOND D 1 2 S 1 7 S 1 8 D 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=11.74%; rhoNL=1.93012; D(0)=0.13760 LONE 4 1 6 3 7 3 END BOND S 1 2 S 1 7 S 1 8 T 2 3 S 3 4 S 4 5 S 4 6 END END STR ! Wgt=11.74%; rhoNL=1.93012; D(0)=0.13760 LONE 1 1 6 3 7 3 END BOND S 1 2 S 1 7 S 1 8 T 2 3 S 3 4 S 4 5 S 4 6 END END STR ! Wgt=4.37%; rhoNL=2.30077; D(0)=0.15022 LONE 6 4 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 T 3 4 S 4 5 END END STR ! Wgt=4.37%; rhoNL=2.30077; D(0)=0.15022 LONE 6 3 7 4 END BOND T 1 2 S 1 8 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=3.74%; rhoNL=1.51472; D(0)=0.12190 LONE 3 1 6 2 7 3 END BOND D 1 2 S 1 7 S 1 8 D 2 3 S 3 4 S 4 5 D 4 6 END END STR ! Wgt=3.74%; rhoNL=1.51472; D(0)=0.12190 LONE 2 1 6 3 7 2 END BOND S 1 2 D 1 7 S 1 8 D 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=2.99%; rhoNL=2.41966; D(0)=0.15405 LONE 3 1 6 3 7 3 END BOND T 1 2 S 1 8 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=2.99%; rhoNL=2.41966; D(0)=0.15405 LONE 2 1 6 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 T 3 4 S 4 5 END END STR ! Wgt=2.68%; rhoNL=2.53366; D(0)=0.15764 LONE 1 1 2 1 6 3 7 3 END BOND S 1 2 S 1 7 S 1 8 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=2.68%; rhoNL=2.53366; D(0)=0.15764 LONE 3 1 4 1 6 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 3 4 S 4 5 S 4 6 END END STR ! Wgt=1.82%; rhoNL=2.54175; D(0)=0.15789 LONE 2 1 3 1 6 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 3 4 S 4 5 S 4 6 END END STR ! Wgt=1.82%; rhoNL=2.54175; D(0)=0.15789 LONE 2 1 3 1 6 3 7 3 END BOND S 1 2 S 1 7 S 1 8 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=1.43%; rhoNL=2.25357; D(0)=0.14867 LONE 2 1 6 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 T 3 4 S 4 6 END END STR ! Wgt=1.43%; rhoNL=2.25357; D(0)=0.14867 LONE 3 1 6 3 7 3 END BOND T 1 2 S 1 7 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=1.31%; rhoNL=2.50017; D(0)=0.15659 LONE 5 1 6 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 T 3 4 S 4 6 END END STR ! Wgt=1.31%; rhoNL=2.50017; D(0)=0.15659 LONE 6 3 7 3 8 1 END BOND T 1 2 S 1 7 S 2 3 D 3 4 S 4 5 S 4 6 END END $END NBO analysis completed in 1.16 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 51456731 words (392.58 MB) Maximum scratch memory used by G16NBO was 24525 words (0.19 MB) Opening RunExU unformatted file "/scratch/webmo-13362/529834/Gau-8592.EUF" Read unf file /scratch/webmo-13362/529834/Gau-8592.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H2Cl2 cis dichlorocummulene NAtoms= 8 NBasis= 102 NBsUse= 102 ICharg= 0 Multip= 1 NE= 60 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 NRI=1 N= 8 Recovered energy= -1073.91879106 dipole= 0.000000000000 -0.000000000000 0.824495605744 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H2Cl2\BESSELMAN\08-Oct-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H2Cl2 cis dichlorocummulene\\0,1\C,0,0.,0.,0.\C,0,0.,-1.314886,-0.0 17613\C,0,0.,-2.582586,-0.017613\C,0,0.,-3.897472,0.\H,0,0.,-4.48638,0 .910337\Cl,0,0.,-4.871721,-1.45216\Cl,0,0.,0.974249,-1.45216\H,0,0.,0. 588908,0.910337\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1073.9187911\ RMSD=3.549e-09\Dipole=0.,0.,0.8244956\Quadrupole=-1.8334625,-0.3036007 ,2.1370632,0.,0.,0.\PG=C02V [SGV(C4H2Cl2)]\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 41.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 8 14:37:04 2020.