Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/529831/Gau-5415.inp" -scrdir="/scratch/webmo-13362/529831/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5416. 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 ****************************************** ------------------------------------------------------------------ #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; ------------------------------ C3H2Cl2 (R)-1,3-dichloroallene ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 Cl 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 1 D3 0 Cl 5 B6 4 A5 1 D4 0 Variables: B1 1.08498 B2 1.75807 B3 1.30298 B4 1.30298 B5 1.08498 B6 1.75807 A1 112.75381 A2 123.93754 A3 154.13276 A4 123.93754 A5 123.30862 D1 179.94069 D2 178.59652 D3 -45.0161 D4 134.91846 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084978 3 17 0 1.621253 0.000000 -0.679975 4 6 0 -1.081016 -0.001119 -0.727441 5 6 0 -2.169663 -0.016170 -1.443255 6 1 0 -2.666535 -0.923254 -1.771117 7 17 0 -2.992264 1.441844 -1.980239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084978 0.000000 3 Cl 1.758075 2.396564 0.000000 4 C 1.302984 2.110323 2.702686 0.000000 5 C 2.605894 3.331615 3.867028 1.302984 0.000000 6 H 3.331615 4.014983 4.519747 2.110323 1.084978 7 Cl 3.867028 4.519747 5.005411 2.702686 1.758075 6 7 6 H 0.000000 7 Cl 2.396564 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.302947 0.625955 2 1 0 -0.636680 1.903854 1.266835 3 17 0 1.040406 2.276201 -0.404171 4 6 0 0.000000 0.000000 0.616112 5 6 0 -0.000000 -1.302947 0.625955 6 1 0 0.636680 -1.903854 1.266835 7 17 0 -1.040406 -2.276201 -0.404171 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1156203 1.0379001 0.9999049 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 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 **** 3 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 **** 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 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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 218.7550781008 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.15D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. 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) = -1035.84273916 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56262-101.56262 -10.27630 -10.27629 -10.23052 Alpha occ. eigenvalues -- -9.47897 -9.47897 -7.24318 -7.24318 -7.23322 Alpha occ. eigenvalues -- -7.23322 -7.23260 -7.23260 -0.89171 -0.87579 Alpha occ. eigenvalues -- -0.78105 -0.69948 -0.55734 -0.51245 -0.46673 Alpha occ. eigenvalues -- -0.46260 -0.37418 -0.37404 -0.32652 -0.32294 Alpha occ. eigenvalues -- -0.27601 -0.27574 Alpha virt. eigenvalues -- -0.04151 -0.04038 0.04727 0.05863 0.16089 Alpha virt. eigenvalues -- 0.16100 0.26523 0.31801 0.35818 0.37664 Alpha virt. eigenvalues -- 0.39671 0.42692 0.43008 0.43812 0.44027 Alpha virt. eigenvalues -- 0.45582 0.46686 0.53541 0.53726 0.61557 Alpha virt. eigenvalues -- 0.61986 0.73677 0.73820 0.79765 0.81420 Alpha virt. eigenvalues -- 0.82937 0.84988 0.85035 0.85334 0.86209 Alpha virt. eigenvalues -- 0.87486 0.91211 0.91571 0.99709 1.04808 Alpha virt. eigenvalues -- 1.04931 1.06731 1.10057 1.22287 1.24161 Alpha virt. eigenvalues -- 1.49820 1.56684 1.57851 1.64812 1.70439 Alpha virt. eigenvalues -- 1.92985 2.02476 2.05552 2.05655 2.10978 Alpha virt. eigenvalues -- 2.20052 2.42787 2.78994 2.79155 3.18975 Alpha virt. eigenvalues -- 4.00842 4.08138 4.28007 4.32557 4.54613 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.56262-101.56262 -10.27630 -10.27629 -10.23052 1 1 C 1S 0.00000 -0.00000 0.70194 0.70202 -0.01228 2 2S 0.00007 0.00006 0.03478 0.03464 -0.00129 3 2PX 0.00003 0.00003 0.00035 0.00034 0.00001 4 2PY 0.00003 0.00001 0.00008 -0.00002 0.00112 5 2PZ -0.00003 -0.00003 -0.00034 -0.00033 0.00000 6 3S -0.00013 0.00008 -0.01037 -0.01040 0.00358 7 3PX 0.00003 0.00002 -0.00072 -0.00083 -0.00023 8 3PY 0.00003 -0.00008 0.00102 0.00070 -0.00199 9 3PZ -0.00001 -0.00004 0.00088 0.00067 0.00023 10 4XX -0.00002 -0.00002 -0.00668 -0.00672 -0.00007 11 4YY -0.00001 0.00001 -0.00642 -0.00631 -0.00076 12 4ZZ -0.00002 -0.00002 -0.00669 -0.00672 -0.00007 13 4XY -0.00002 -0.00002 -0.00008 -0.00005 -0.00002 14 4XZ 0.00001 0.00001 -0.00002 -0.00004 0.00003 15 4YZ 0.00002 0.00002 0.00005 0.00009 0.00000 16 2 H 1S -0.00001 -0.00001 -0.00018 -0.00021 -0.00008 17 2S -0.00001 0.00000 0.00106 0.00112 0.00009 18 3 Cl 1S 0.70428 0.70428 -0.00001 -0.00001 -0.00000 19 2S 0.01073 0.01072 -0.00001 -0.00001 -0.00005 20 2PX -0.00002 -0.00002 -0.00001 -0.00002 0.00000 21 2PY -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 22 2PZ 0.00002 0.00002 0.00001 0.00002 -0.00000 23 3S -0.01487 -0.01487 0.00006 0.00008 -0.00016 24 3PX 0.00001 0.00001 -0.00001 0.00001 0.00001 25 3PY 0.00002 0.00002 -0.00005 -0.00003 0.00016 26 3PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00001 27 4S 0.00111 0.00112 0.00202 0.00201 0.00073 28 4PX -0.00001 -0.00001 -0.00069 -0.00068 -0.00024 29 4PY -0.00001 -0.00001 -0.00081 -0.00076 -0.00040 30 4PZ 0.00001 0.00001 0.00066 0.00070 0.00023 31 5XX 0.00535 0.00535 -0.00016 -0.00018 -0.00009 32 5YY 0.00535 0.00534 -0.00011 -0.00014 -0.00005 33 5ZZ 0.00535 0.00535 -0.00017 -0.00017 -0.00009 34 5XY -0.00000 -0.00000 -0.00000 -0.00002 0.00003 35 5XZ 0.00000 -0.00000 0.00009 0.00009 -0.00006 36 5YZ 0.00000 0.00000 0.00000 0.00002 -0.00003 37 4 C 1S 0.00000 0.00000 0.01650 0.00000 0.99247 38 2S 0.00000 0.00004 -0.00008 0.00000 0.04930 39 2PX -0.00001 0.00000 0.00000 -0.00002 0.00000 40 2PY -0.00003 0.00000 0.00000 -0.00072 0.00000 41 2PZ 0.00000 0.00001 0.00001 0.00000 -0.00003 42 3S 0.00000 -0.00030 0.00783 0.00000 -0.01225 43 3PX -0.00007 0.00000 0.00000 0.00044 0.00000 44 3PY 0.00013 0.00000 0.00000 0.00376 0.00000 45 3PZ 0.00000 0.00007 -0.00042 0.00000 -0.00006 46 4XX 0.00000 0.00000 -0.00041 0.00000 -0.01019 47 4YY 0.00000 -0.00005 -0.00033 0.00000 -0.00764 48 4ZZ 0.00000 0.00000 -0.00041 0.00000 -0.01019 49 4XY 0.00000 -0.00003 -0.00002 0.00000 0.00001 50 4XZ -0.00000 0.00000 0.00000 0.00009 0.00000 51 4YZ 0.00003 0.00000 0.00000 0.00002 0.00000 52 5 C 1S -0.00000 -0.00000 0.70194 -0.70202 -0.01228 53 2S -0.00007 0.00006 0.03478 -0.03464 -0.00129 54 2PX 0.00003 -0.00003 -0.00035 0.00034 -0.00001 55 2PY 0.00003 -0.00001 -0.00008 -0.00002 -0.00112 56 2PZ 0.00003 -0.00003 -0.00034 0.00033 0.00000 57 3S 0.00013 0.00008 -0.01037 0.01040 0.00358 58 3PX 0.00003 -0.00002 0.00072 -0.00083 0.00023 59 3PY 0.00003 0.00008 -0.00102 0.00070 0.00199 60 3PZ 0.00001 -0.00004 0.00088 -0.00067 0.00023 61 4XX 0.00002 -0.00002 -0.00668 0.00672 -0.00007 62 4YY 0.00001 0.00001 -0.00642 0.00631 -0.00076 63 4ZZ 0.00002 -0.00002 -0.00669 0.00672 -0.00007 64 4XY 0.00002 -0.00002 -0.00008 0.00005 -0.00002 65 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00003 66 4YZ 0.00002 -0.00002 -0.00005 0.00009 -0.00000 67 6 H 1S 0.00001 -0.00001 -0.00018 0.00021 -0.00008 68 2S 0.00001 0.00000 0.00106 -0.00112 0.00009 69 7 Cl 1S -0.70428 0.70428 -0.00001 0.00001 -0.00000 70 2S -0.01073 0.01072 -0.00001 0.00001 -0.00005 71 2PX -0.00002 0.00002 0.00001 -0.00002 -0.00000 72 2PY -0.00002 0.00002 0.00000 -0.00001 0.00002 73 2PZ -0.00002 0.00002 0.00001 -0.00002 -0.00000 74 3S 0.01487 -0.01487 0.00006 -0.00008 -0.00016 75 3PX 0.00001 -0.00001 0.00001 0.00001 -0.00001 76 3PY 0.00002 -0.00002 0.00005 -0.00003 -0.00016 77 3PZ 0.00001 -0.00001 0.00000 0.00001 -0.00001 78 4S -0.00111 0.00112 0.00202 -0.00201 0.00073 79 4PX -0.00001 0.00001 0.00069 -0.00068 0.00024 80 4PY -0.00001 0.00001 0.00081 -0.00076 0.00040 81 4PZ -0.00001 0.00001 0.00066 -0.00070 0.00023 82 5XX -0.00535 0.00535 -0.00016 0.00018 -0.00009 83 5YY -0.00535 0.00534 -0.00011 0.00014 -0.00005 84 5ZZ -0.00535 0.00535 -0.00017 0.00017 -0.00009 85 5XY 0.00000 -0.00000 -0.00000 0.00002 0.00003 86 5XZ 0.00000 0.00000 -0.00009 0.00009 0.00006 87 5YZ 0.00000 -0.00000 -0.00000 0.00002 0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -9.47897 -9.47897 -7.24318 -7.24318 -7.23322 1 1 C 1S -0.00006 -0.00007 -0.00004 -0.00003 0.00000 2 2S 0.00038 0.00029 -0.00135 -0.00123 0.00001 3 2PX -0.00017 -0.00021 0.00020 0.00028 -0.00010 4 2PY -0.00005 -0.00013 0.00011 0.00024 0.00000 5 2PZ 0.00019 0.00018 -0.00025 -0.00022 -0.00014 6 3S -0.00617 -0.00021 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-0.00000 82 5XX 0.00000 0.00000 -0.00436 0.00000 0.00000 83 5YY 0.00000 0.00000 -0.00372 0.00000 0.00000 84 5ZZ 0.00000 0.00000 -0.00434 0.00000 0.00000 85 5XY 0.00000 0.00000 -0.00000 0.00000 0.00000 86 5XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 81 82 83 84 85 81 4PZ 0.22185 82 5XX 0.00000 0.00244 83 5YY 0.00000 0.00015 0.00162 84 5ZZ 0.00000 -0.00003 0.00015 0.00242 85 5XY 0.00000 0.00000 0.00000 -0.00000 0.00248 86 5XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 87 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 86 87 86 5XZ 0.00243 87 5YZ 0.00000 0.00247 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.69683 3 2PX 0.63686 4 2PY 0.75189 5 2PZ 0.63788 6 3S 0.67150 7 3PX 0.35556 8 3PY 0.33222 9 3PZ 0.35792 10 4XX -0.00927 11 4YY 0.01205 12 4ZZ -0.00928 13 4XY 0.01356 14 4XZ 0.00592 15 4YZ 0.01354 16 2 H 1S 0.51916 17 2S 0.26271 18 3 Cl 1S 1.99865 19 2S 1.98788 20 2PX 1.99106 21 2PY 1.99116 22 2PZ 1.99109 23 3S 1.47221 24 3PX 1.18890 25 3PY 1.21403 26 3PZ 1.19169 27 4S 0.51996 28 4PX 0.47695 29 4PY 0.50034 30 4PZ 0.48020 31 5XX -0.01150 32 5YY -0.01374 33 5ZZ -0.01177 34 5XY 0.00737 35 5XZ 0.00752 36 5YZ 0.00730 37 4 C 1S 1.99188 38 2S 0.73100 39 2PX 0.60042 40 2PY 0.82712 41 2PZ 0.60001 42 3S 0.42131 43 3PX 0.35582 44 3PY -0.32558 45 3PZ 0.35490 46 4XX -0.02466 47 4YY 0.01216 48 4ZZ -0.02465 49 4XY 0.00999 50 4XZ 0.00012 51 4YZ 0.01001 52 5 C 1S 1.99174 53 2S 0.69683 54 2PX 0.63686 55 2PY 0.75189 56 2PZ 0.63788 57 3S 0.67150 58 3PX 0.35556 59 3PY 0.33222 60 3PZ 0.35792 61 4XX -0.00927 62 4YY 0.01205 63 4ZZ -0.00928 64 4XY 0.01356 65 4XZ 0.00592 66 4YZ 0.01354 67 6 H 1S 0.51916 68 2S 0.26271 69 7 Cl 1S 1.99865 70 2S 1.98788 71 2PX 1.99106 72 2PY 1.99116 73 2PZ 1.99109 74 3S 1.47221 75 3PX 1.18890 76 3PY 1.21403 77 3PZ 1.19169 78 4S 0.51996 79 4PX 0.47695 80 4PY 0.50034 81 4PZ 0.48020 82 5XX -0.01150 83 5YY -0.01374 84 5ZZ -0.01177 85 5XY 0.00737 86 5XZ 0.00752 87 5YZ 0.00730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.624590 0.348932 0.244794 0.499959 -0.260216 0.002563 2 H 0.348932 0.500709 -0.053429 -0.016904 0.002563 -0.000024 3 Cl 0.244794 -0.053429 16.873085 -0.073698 -0.001713 0.000026 4 C 0.499959 -0.016904 -0.073698 4.721141 0.499959 -0.016904 5 C -0.260216 0.002563 -0.001713 0.499959 5.624590 0.348932 6 H 0.002563 -0.000024 0.000026 -0.016904 0.348932 0.500709 7 Cl -0.001713 0.000026 0.000227 -0.073698 0.244794 -0.053429 7 1 C -0.001713 2 H 0.000026 3 Cl 0.000227 4 C -0.073698 5 C 0.244794 6 H -0.053429 7 Cl 16.873085 Mulliken charges: 1 1 C -0.458908 2 H 0.218128 3 Cl 0.010708 4 C 0.460145 5 C -0.458908 6 H 0.218128 7 Cl 0.010708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.240780 3 Cl 0.010708 4 C 0.460145 5 C -0.240780 7 Cl 0.010708 Electronic spatial extent (au): = 1011.7907 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.5963 Tot= 1.5963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7684 YY= -42.3349 ZZ= -40.7156 XY= -3.1989 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8288 YY= -0.3952 ZZ= 1.2240 XY= -3.1989 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -2.9528 XYY= 0.0000 XXY= -0.0000 XXZ= -2.3208 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.3465 XYZ= -5.2301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.3504 YYYY= -962.7508 ZZZZ= -116.2813 XXXY= -170.5176 XXXZ= -0.0000 YYYX= -177.4690 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -187.6614 XXZZ= -51.3311 YYZZ= -166.2445 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -57.8019 N-N= 2.187550781008D+02 E-N=-2.891954250560D+03 KE= 1.031904268232D+03 Symmetry A KE= 5.318699925152D+02 Symmetry B KE= 5.000342757169D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.562624 136.907092 2 O -101.562624 136.907116 3 O -10.276302 15.882270 4 O -10.276292 15.882275 5 O -10.230516 15.876563 6 O -9.478973 21.548201 7 O -9.478972 21.548150 8 O -7.243180 20.533351 9 O -7.243178 20.533918 10 O -7.233222 20.555251 11 O -7.233220 20.555417 12 O -7.232601 20.554540 13 O -7.232600 20.554806 14 O -0.891712 2.346641 15 O -0.875792 2.644464 16 O -0.781045 2.397758 17 O -0.699478 2.141082 18 O -0.557336 1.521911 19 O -0.512450 1.335402 20 O -0.466726 1.858872 21 O -0.462598 1.971087 22 O -0.374183 1.796075 23 O -0.374042 1.797072 24 O -0.326516 2.348607 25 O -0.322944 2.335459 26 O -0.276012 1.807158 27 O -0.275742 1.811594 28 V -0.041513 1.905384 29 V -0.040385 1.864551 30 V 0.047275 1.722743 31 V 0.058626 1.726163 32 V 0.160894 1.234407 33 V 0.161003 1.209858 34 V 0.265230 1.991622 35 V 0.318010 1.337392 36 V 0.358180 2.023896 37 V 0.376637 1.985357 38 V 0.396711 2.279254 39 V 0.426921 2.810776 40 V 0.430075 2.592486 41 V 0.438124 2.602859 42 V 0.440267 2.615612 43 V 0.455816 2.707503 44 V 0.466858 2.455421 45 V 0.535410 2.051947 46 V 0.537259 2.033740 47 V 0.615575 2.244577 48 V 0.619863 2.182968 49 V 0.736771 2.148639 50 V 0.738196 2.115794 51 V 0.797652 2.427897 52 V 0.814201 2.479914 53 V 0.829368 2.466356 54 V 0.849878 2.578375 55 V 0.850351 2.633168 56 V 0.853339 2.554364 57 V 0.862091 2.706385 58 V 0.874861 2.566693 59 V 0.912112 2.449022 60 V 0.915713 2.413939 61 V 0.997086 3.348888 62 V 1.048083 2.925447 63 V 1.049309 2.815761 64 V 1.067314 2.611717 65 V 1.100573 2.684133 66 V 1.222868 2.540075 67 V 1.241612 2.597048 68 V 1.498205 2.673993 69 V 1.566841 2.873179 70 V 1.578511 2.923819 71 V 1.648119 2.842189 72 V 1.704387 2.961109 73 V 1.929854 3.153967 74 V 2.024761 3.609936 75 V 2.055522 3.464599 76 V 2.056545 3.656252 77 V 2.109784 3.531337 78 V 2.200524 3.710142 79 V 2.427870 4.581136 80 V 2.789942 4.367587 81 V 2.791551 4.356049 82 V 3.189754 6.173372 83 V 4.008423 10.725472 84 V 4.081381 11.478312 85 V 4.280074 14.236170 86 V 4.325569 13.501466 87 V 4.546128 10.117360 Total kinetic energy from orbitals= 1.031904268232D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/529831/Gau-5416.EIn" output file "/scratch/webmo-13362/529831/Gau-5416.EOu" message file "/scratch/webmo-13362/529831/Gau-5416.EMs" fchk file "/scratch/webmo-13362/529831/Gau-5416.EFC" mat. el file "/scratch/webmo-13362/529831/Gau-5416.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/529831/Gau-5416.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 26 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 26 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 26 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 75 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 75 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 75 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 78 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 7 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 12 to matrix element file. Write BOND TYPES from file 0 offset 0 length 12 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 7 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 7 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 28 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 7 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 7 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 7 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 7 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 7 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 7 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 7 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 7 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 21 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 21 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 3828 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3828 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3828 length 3828 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3828 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 7569 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 11484 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 87 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 7569 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3828 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3828 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3828 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3828 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: C3H2Cl2 (R)-1,3-dichloroallene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.27626 2 C 1 s Val( 2s) 1.03361 -0.19228 3 C 1 s Ryd( 3s) 0.00155 1.24547 4 C 1 s Ryd( 4s) 0.00008 3.74127 5 C 1 px Val( 2p) 1.05521 -0.14720 6 C 1 px Ryd( 3p) 0.00109 0.69414 7 C 1 py Val( 2p) 1.09161 -0.05904 8 C 1 py Ryd( 3p) 0.00378 0.56259 9 C 1 pz Val( 2p) 1.05741 -0.14717 10 C 1 pz Ryd( 3p) 0.00108 0.69412 11 C 1 dxy Ryd( 3d) 0.00169 2.02715 12 C 1 dxz Ryd( 3d) 0.00148 1.91110 13 C 1 dyz Ryd( 3d) 0.00168 2.02804 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.19503 15 C 1 dz2 Ryd( 3d) 0.00067 1.83443 16 H 2 s Val( 1s) 0.73308 0.08546 17 H 2 s Ryd( 2s) 0.00179 0.56564 18 Cl 3 s Cor( 1s) 2.00000 -101.53242 19 Cl 3 s Cor( 2s) 2.00000 -9.50886 20 Cl 3 s Val( 3s) 1.85611 -0.73409 21 Cl 3 s Ryd( 4s) 0.00293 0.52410 22 Cl 3 s Ryd( 5s) 0.00000 4.23523 23 Cl 3 px Cor( 2p) 2.00000 -7.23653 24 Cl 3 px Val( 3p) 1.69030 -0.30552 25 Cl 3 px Ryd( 4p) 0.00237 0.45714 26 Cl 3 py Cor( 2p) 1.99999 -7.23593 27 Cl 3 py Val( 3p) 1.73734 -0.30904 28 Cl 3 py Ryd( 4p) 0.00208 0.46963 29 Cl 3 pz Cor( 2p) 2.00000 -7.23645 30 Cl 3 pz Val( 3p) 1.69565 -0.30583 31 Cl 3 pz Ryd( 4p) 0.00238 0.45740 32 Cl 3 dxy Ryd( 3d) 0.00258 0.98685 33 Cl 3 dxz Ryd( 3d) 0.00258 0.99513 34 Cl 3 dyz Ryd( 3d) 0.00256 0.98460 35 Cl 3 dx2y2 Ryd( 3d) 0.00099 0.92888 36 Cl 3 dz2 Ryd( 3d) 0.00141 0.90872 37 C 4 s Cor( 1s) 2.00000 -10.23050 38 C 4 s Val( 2s) 0.88919 -0.07329 39 C 4 s Ryd( 3s) 0.00091 0.80097 40 C 4 s Ryd( 4s) 0.00010 4.16464 41 C 4 px Val( 2p) 0.97678 -0.10824 42 C 4 px Ryd( 3p) 0.00474 0.64082 43 C 4 py Val( 2p) 1.17159 0.00997 44 C 4 py Ryd( 3p) 0.00108 1.07437 45 C 4 pz Val( 2p) 0.97612 -0.10824 46 C 4 pz Ryd( 3p) 0.00469 0.64078 47 C 4 dxy Ryd( 3d) 0.00066 2.13588 48 C 4 dxz Ryd( 3d) 0.00003 1.70692 49 C 4 dyz Ryd( 3d) 0.00067 2.13591 50 C 4 dx2y2 Ryd( 3d) 0.00106 2.69192 51 C 4 dz2 Ryd( 3d) 0.00037 2.02822 52 C 5 s Cor( 1s) 2.00000 -10.27626 53 C 5 s Val( 2s) 1.03361 -0.19228 54 C 5 s Ryd( 3s) 0.00155 1.24547 55 C 5 s Ryd( 4s) 0.00008 3.74127 56 C 5 px Val( 2p) 1.05521 -0.14720 57 C 5 px Ryd( 3p) 0.00109 0.69414 58 C 5 py Val( 2p) 1.09161 -0.05904 59 C 5 py Ryd( 3p) 0.00378 0.56259 60 C 5 pz Val( 2p) 1.05741 -0.14717 61 C 5 pz Ryd( 3p) 0.00108 0.69412 62 C 5 dxy Ryd( 3d) 0.00169 2.02715 63 C 5 dxz Ryd( 3d) 0.00148 1.91110 64 C 5 dyz Ryd( 3d) 0.00168 2.02804 65 C 5 dx2y2 Ryd( 3d) 0.00096 2.19503 66 C 5 dz2 Ryd( 3d) 0.00067 1.83443 67 H 6 s Val( 1s) 0.73308 0.08546 68 H 6 s Ryd( 2s) 0.00179 0.56564 69 Cl 7 s Cor( 1s) 2.00000 -101.53242 70 Cl 7 s Cor( 2s) 2.00000 -9.50886 71 Cl 7 s Val( 3s) 1.85611 -0.73409 72 Cl 7 s Ryd( 4s) 0.00293 0.52410 73 Cl 7 s Ryd( 5s) 0.00000 4.23523 74 Cl 7 px Cor( 2p) 2.00000 -7.23653 75 Cl 7 px Val( 3p) 1.69030 -0.30552 76 Cl 7 px Ryd( 4p) 0.00237 0.45714 77 Cl 7 py Cor( 2p) 1.99999 -7.23593 78 Cl 7 py Val( 3p) 1.73734 -0.30904 79 Cl 7 py Ryd( 4p) 0.00208 0.46963 80 Cl 7 pz Cor( 2p) 2.00000 -7.23645 81 Cl 7 pz Val( 3p) 1.69565 -0.30583 82 Cl 7 pz Ryd( 4p) 0.00238 0.45740 83 Cl 7 dxy Ryd( 3d) 0.00258 0.98685 84 Cl 7 dxz Ryd( 3d) 0.00258 0.99513 85 Cl 7 dyz Ryd( 3d) 0.00256 0.98460 86 Cl 7 dx2y2 Ryd( 3d) 0.00099 0.92888 87 Cl 7 dz2 Ryd( 3d) 0.00141 0.90872 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25189 2.00000 4.23784 0.01405 6.25189 H 2 0.26513 0.00000 0.73308 0.00179 0.73487 Cl 3 0.00075 9.99998 6.97939 0.01987 16.99925 C 4 -0.02799 2.00000 4.01368 0.01431 6.02799 C 5 -0.25189 2.00000 4.23784 0.01405 6.25189 H 6 0.26513 0.00000 0.73308 0.00179 0.73487 Cl 7 0.00075 9.99998 6.97939 0.01987 16.99925 ==================================================================== * Total * 0.00000 25.99995 27.91431 0.08574 54.00000 Natural Population --------------------------------------------------------- Core 25.99995 ( 99.9998% of 26) Valence 27.91431 ( 99.6940% of 28) Natural Minimal Basis 53.91426 ( 99.8412% of 54) Natural Rydberg Basis 0.08574 ( 0.1588% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.20)3p( 0.01)3d( 0.01) H 2 1s( 0.73) Cl 3 [core]3s( 1.86)3p( 5.12)3d( 0.01)4p( 0.01) C 4 [core]2s( 0.89)2p( 3.12)3p( 0.01) C 5 [core]2s( 1.03)2p( 3.20)3p( 0.01)3d( 0.01) H 6 1s( 0.73) Cl 7 [core]3s( 1.86)3p( 5.12)3d( 0.01)4p( 0.01) 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 53.54694 0.45306 13 8 0 6 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 25.99995 (100.000% of 26) Valence Lewis 27.54699 ( 98.382% of 28) ================== ============================= Total Lewis 53.54694 ( 99.161% of 54) ----------------------------------------------------- Valence non-Lewis 0.40792 ( 0.755% of 54) Rydberg non-Lewis 0.04515 ( 0.084% of 54) ================== ============================= Total non-Lewis 0.45306 ( 0.839% of 54) ------------------------------------------------------- (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)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (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 8. (2.00000) CR ( 1) C 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 9. (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 10. (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 11. (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 12. (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 13. (2.00000) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99482) LP ( 1)Cl 3 s( 82.37%)p 0.21( 17.62%)d 0.00( 0.01%) 0.0000 0.0000 0.9075 0.0115 0.0000 0.0000 0.2927 -0.0053 0.0000 0.0835 -0.0078 0.0000 -0.2888 0.0054 -0.0050 0.0069 0.0049 -0.0019 -0.0011 15. (1.97364) LP ( 2)Cl 3 s( 2.22%)p44.11( 97.76%)d 0.01( 0.02%) 0.0000 0.0000 0.1489 0.0004 0.0002 0.0000 -0.3452 -0.0059 0.0000 0.8519 0.0119 0.0000 0.3640 0.0061 -0.0050 -0.0060 0.0050 0.0097 0.0058 16. (1.92250) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0031 -0.0004 0.0000 0.0000 -0.7087 -0.0116 0.0000 0.0135 0.0002 0.0000 -0.7050 -0.0117 0.0060 -0.0002 0.0062 0.0076 -0.0130 17. (1.99482) LP ( 1)Cl 7 s( 82.37%)p 0.21( 17.62%)d 0.00( 0.01%) 0.0000 0.0000 0.9075 0.0115 0.0000 0.0000 -0.2927 0.0053 0.0000 -0.0835 0.0078 0.0000 -0.2888 0.0054 -0.0050 -0.0069 -0.0049 -0.0019 -0.0011 18. (1.97364) LP ( 2)Cl 7 s( 2.22%)p44.11( 97.76%)d 0.01( 0.02%) 0.0000 0.0000 0.1489 0.0004 0.0002 0.0000 0.3452 0.0059 0.0000 -0.8519 -0.0119 0.0000 0.3640 0.0061 -0.0050 0.0060 -0.0050 0.0097 0.0058 19. (1.92250) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0031 -0.0004 0.0000 0.0000 0.7087 0.0116 0.0000 -0.0135 -0.0002 0.0000 -0.7050 -0.0117 0.0060 0.0002 -0.0062 0.0076 -0.0130 20. (1.97431) BD ( 1) C 1- H 2 ( 63.71%) 0.7982* C 1 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 0.5841 0.0131 0.0001 -0.4694 0.0049 0.4621 -0.0019 0.4734 -0.0052 -0.0135 -0.0178 0.0138 -0.0009 -0.0003 ( 36.29%) 0.6024* H 2 s(100.00%) 1.0000 0.0072 21. (1.97991) BD ( 1) C 1-Cl 3 ( 45.38%) 0.6736* C 1 s( 24.11%)p 3.14( 75.68%)d 0.01( 0.21%) 0.0000 0.4910 0.0007 0.0060 0.5279 0.0013 0.4517 0.0237 -0.5230 -0.0012 0.0242 -0.0306 -0.0238 0.0010 0.0001 ( 54.62%) 0.7391*Cl 3 s( 15.60%)p 5.37( 83.82%)d 0.04( 0.58%) 0.0000 0.0000 0.3919 -0.0496 0.0000 0.0000 -0.5372 0.0329 0.0000 -0.5133 0.0298 0.0000 0.5320 -0.0327 0.0431 -0.0455 -0.0428 0.0029 0.0013 22. (1.98614) BD ( 1) C 1- C 4 ( 48.73%) 0.6980* C 1 s( 41.57%)p 1.40( 58.35%)d 0.00( 0.08%) 0.0000 0.6444 -0.0197 -0.0047 -0.0182 -0.0057 -0.7600 -0.0209 -0.0709 0.0063 -0.0011 -0.0027 0.0036 -0.0243 -0.0137 ( 51.27%) 0.7161* C 4 s( 49.69%)p 1.01( 50.23%)d 0.00( 0.07%) 0.0000 0.7049 -0.0019 0.0000 -0.0322 0.0018 0.7063 0.0054 -0.0481 -0.0013 -0.0005 0.0009 -0.0013 -0.0236 -0.0137 23. (1.94217) BD ( 2) C 1- C 4 ( 52.56%) 0.7250* C 1 s( 0.14%)p99.99( 99.78%)d 0.58( 0.08%) 0.0000 0.0373 -0.0014 0.0003 0.7066 -0.0084 -0.0509 -0.0021 0.7042 -0.0077 -0.0198 -0.0001 -0.0195 0.0015 -0.0061 ( 47.44%) 0.6888* C 4 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) 0.0000 0.0480 -0.0021 -0.0001 0.7062 -0.0053 0.0323 -0.0048 0.7053 -0.0053 0.0160 0.0005 0.0160 -0.0013 -0.0001 24. (1.98614) BD ( 1) C 4- C 5 ( 51.27%) 0.7161* C 4 s( 49.69%)p 1.01( 50.23%)d 0.00( 0.07%) 0.0000 0.7049 -0.0019 0.0000 0.0322 -0.0018 -0.7063 -0.0054 -0.0481 -0.0013 -0.0005 -0.0009 0.0013 -0.0236 -0.0137 ( 48.73%) 0.6980* C 5 s( 41.57%)p 1.40( 58.35%)d 0.00( 0.08%) 0.0000 0.6444 -0.0197 -0.0047 0.0182 0.0057 0.7600 0.0209 -0.0709 0.0063 -0.0011 0.0027 -0.0036 -0.0243 -0.0137 25. (1.94217) BD ( 2) C 4- C 5 ( 47.44%) 0.6888* C 4 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) 0.0000 0.0480 -0.0021 -0.0001 -0.7062 0.0053 -0.0323 0.0048 0.7053 -0.0053 0.0160 -0.0005 -0.0160 -0.0013 -0.0001 ( 52.56%) 0.7250* C 5 s( 0.14%)p99.99( 99.78%)d 0.58( 0.08%) 0.0000 0.0373 -0.0014 0.0003 -0.7066 0.0084 0.0509 0.0021 0.7042 -0.0077 -0.0198 0.0001 0.0195 0.0015 -0.0061 26. (1.97431) BD ( 1) C 5- H 6 ( 63.71%) 0.7982* C 5 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 0.5841 0.0131 0.0001 0.4694 -0.0049 -0.4621 0.0019 0.4734 -0.0052 -0.0135 0.0178 -0.0138 -0.0009 -0.0003 ( 36.29%) 0.6024* H 6 s(100.00%) 1.0000 0.0072 27. (1.97991) BD ( 1) C 5-Cl 7 ( 45.38%) 0.6736* C 5 s( 24.11%)p 3.14( 75.68%)d 0.01( 0.21%) 0.0000 0.4910 0.0007 0.0060 -0.5279 -0.0013 -0.4517 -0.0237 -0.5230 -0.0012 0.0242 0.0306 0.0238 0.0010 0.0001 ( 54.62%) 0.7391*Cl 7 s( 15.60%)p 5.37( 83.82%)d 0.04( 0.58%) 0.0000 0.0000 0.3919 -0.0496 0.0000 0.0000 0.5372 -0.0329 0.0000 0.5133 -0.0298 0.0000 0.5320 -0.0327 0.0431 0.0455 0.0428 0.0029 0.0013 ---------------- non-Lewis ---------------------------------------------------- 28. (0.02590) BD*( 1) C 1- H 2 ( 36.29%) 0.6024* C 1 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 -0.5841 -0.0131 -0.0001 0.4694 -0.0049 -0.4621 0.0019 -0.4734 0.0052 0.0135 0.0178 -0.0138 0.0009 0.0003 ( 63.71%) -0.7982* H 2 s(100.00%) -1.0000 -0.0072 29. (0.04662) BD*( 1) C 1-Cl 3 ( 54.62%) 0.7391* C 1 s( 24.11%)p 3.14( 75.68%)d 0.01( 0.21%) 0.0000 0.4910 0.0007 0.0060 0.5279 0.0013 0.4517 0.0237 -0.5230 -0.0012 0.0242 -0.0306 -0.0238 0.0010 0.0001 ( 45.38%) -0.6736*Cl 3 s( 15.60%)p 5.37( 83.82%)d 0.04( 0.58%) 0.0000 0.0000 0.3919 -0.0496 0.0000 0.0000 -0.5372 0.0329 0.0000 -0.5133 0.0298 0.0000 0.5320 -0.0327 0.0431 -0.0455 -0.0428 0.0029 0.0013 30. (0.02563) BD*( 1) C 1- C 4 ( 51.27%) 0.7161* C 1 s( 41.57%)p 1.40( 58.35%)d 0.00( 0.08%) 0.0000 -0.6444 0.0197 0.0047 0.0182 0.0057 0.7600 0.0209 0.0709 -0.0063 0.0011 0.0027 -0.0036 0.0243 0.0137 ( 48.73%) -0.6980* C 4 s( 49.69%)p 1.01( 50.23%)d 0.00( 0.07%) 0.0000 -0.7049 0.0019 0.0000 0.0322 -0.0018 -0.7063 -0.0054 0.0481 0.0013 0.0005 -0.0009 0.0013 0.0236 0.0137 31. (0.10581) BD*( 2) C 1- C 4 ( 47.44%) 0.6888* C 1 s( 0.14%)p99.99( 99.78%)d 0.58( 0.08%) 0.0000 -0.0373 0.0014 -0.0003 -0.7066 0.0084 0.0509 0.0021 -0.7042 0.0077 0.0198 0.0001 0.0195 -0.0015 0.0061 ( 52.56%) -0.7250* C 4 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) 0.0000 -0.0480 0.0021 0.0001 -0.7062 0.0053 -0.0323 0.0048 -0.7053 0.0053 -0.0160 -0.0005 -0.0160 0.0013 0.0001 32. (0.02563) BD*( 1) C 4- C 5 ( 48.73%) 0.6980* C 4 s( 49.69%)p 1.01( 50.23%)d 0.00( 0.07%) 0.0000 0.7049 -0.0019 0.0000 0.0322 -0.0018 -0.7063 -0.0054 -0.0481 -0.0013 -0.0005 -0.0009 0.0013 -0.0236 -0.0137 ( 51.27%) -0.7161* C 5 s( 41.57%)p 1.40( 58.35%)d 0.00( 0.08%) 0.0000 0.6444 -0.0197 -0.0047 0.0182 0.0057 0.7600 0.0209 -0.0709 0.0063 -0.0011 0.0027 -0.0036 -0.0243 -0.0137 33. (0.10581) BD*( 2) C 4- C 5 ( 52.56%) 0.7250* C 4 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) 0.0000 0.0480 -0.0021 -0.0001 -0.7062 0.0053 -0.0323 0.0048 0.7053 -0.0053 0.0160 -0.0005 -0.0160 -0.0013 -0.0001 ( 47.44%) -0.6888* C 5 s( 0.14%)p99.99( 99.78%)d 0.58( 0.08%) 0.0000 0.0373 -0.0014 0.0003 -0.7066 0.0084 0.0509 0.0021 0.7042 -0.0077 -0.0198 0.0001 0.0195 0.0015 -0.0061 34. (0.02590) BD*( 1) C 5- H 6 ( 36.29%) 0.6024* C 5 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 -0.5841 -0.0131 -0.0001 -0.4694 0.0049 0.4621 -0.0019 -0.4734 0.0052 0.0135 -0.0178 0.0138 0.0009 0.0003 ( 63.71%) -0.7982* H 6 s(100.00%) -1.0000 -0.0072 35. (0.04662) BD*( 1) C 5-Cl 7 ( 54.62%) 0.7391* C 5 s( 24.11%)p 3.14( 75.68%)d 0.01( 0.21%) 0.0000 0.4910 0.0007 0.0060 -0.5279 -0.0013 -0.4517 -0.0237 -0.5230 -0.0012 0.0242 0.0306 0.0238 0.0010 0.0001 ( 45.38%) -0.6736*Cl 7 s( 15.60%)p 5.37( 83.82%)d 0.04( 0.58%) 0.0000 0.0000 0.3919 -0.0496 0.0000 0.0000 0.5372 -0.0329 0.0000 0.5133 -0.0298 0.0000 0.5320 -0.0327 0.0431 0.0455 0.0428 0.0029 0.0013 36. (0.00397) RY ( 1) C 1 s( 10.54%)p 7.28( 76.80%)d 1.20( 12.65%) 0.0000 0.0041 0.3215 -0.0452 -0.0066 0.0014 -0.0377 0.8755 0.0076 0.0055 -0.0940 -0.1957 0.0938 0.2318 0.1299 37. (0.00186) RY ( 2) C 1 s( 4.23%)p16.35( 69.16%)d 6.29( 26.61%) 0.0000 -0.0031 0.2047 0.0197 -0.0147 -0.5927 -0.0025 -0.0428 0.0148 0.5814 0.3598 -0.1078 -0.3488 0.0537 0.0221 38. (0.00144) RY ( 3) C 1 s( 0.01%)p99.99( 26.07%)d99.99( 73.92%) 0.0000 0.0000 -0.0076 0.0081 -0.0071 0.3576 -0.0002 0.0045 -0.0059 0.3643 -0.4495 -0.0092 -0.4784 -0.2806 0.4790 39. (0.00116) RY ( 4) C 1 s( 35.36%)p 0.50( 17.67%)d 1.33( 46.97%) 0.0000 0.0068 0.5901 -0.0728 0.0260 -0.1721 0.0047 -0.3345 -0.0266 0.1838 -0.4908 0.0552 0.4689 0.0610 0.0471 40. (0.00051) RY ( 5) C 1 s( 42.91%)p 0.26( 11.27%)d 1.07( 45.82%) 0.0000 0.0020 0.6550 0.0089 -0.0038 0.2417 -0.0063 0.0262 0.0038 -0.2315 0.2850 0.3003 -0.2876 -0.3861 -0.2345 41. (0.00001) RY ( 6) C 1 s( 23.24%)p 1.67( 38.73%)d 1.64( 38.03%) 42. (0.00001) RY ( 7) C 1 s( 23.59%)p 1.44( 33.88%)d 1.80( 42.53%) 43. (0.00000) RY ( 8) C 1 s( 47.04%)p 0.01( 0.37%)d 1.12( 52.59%) 44. (0.00000) RY ( 9) C 1 s( 7.68%)p 1.62( 12.43%)d10.40( 79.89%) 45. (0.00000) RY (10) C 1 s( 5.45%)p 2.57( 13.99%)d14.78( 80.56%) 46. (0.00183) RY ( 1) H 2 s(100.00%) -0.0072 1.0000 47. (0.00297) RY ( 1)Cl 3 s( 0.00%)p 1.00( 36.78%)d 1.72( 63.21%) 0.0000 0.0000 0.0001 0.0066 0.0006 0.0000 0.0021 0.4198 0.0000 -0.0007 0.0046 0.0000 0.0032 0.4377 0.3360 0.0083 0.3404 0.3180 -0.5496 48. (0.00183) RY ( 2)Cl 3 s( 0.29%)p99.99( 61.08%)d99.99( 38.63%) 0.0000 0.0000 0.0047 0.0531 0.0067 0.0000 -0.0108 -0.3947 0.0000 -0.0126 0.5528 0.0000 0.0104 0.3860 0.1104 0.3544 -0.1170 -0.4244 -0.2340 49. (0.00083) RY ( 3)Cl 3 s( 9.77%)p 5.73( 55.98%)d 3.51( 34.25%) 0.0000 0.0000 0.0225 0.3104 -0.0291 0.0000 -0.0554 -0.4256 0.0000 -0.0543 -0.4569 0.0000 0.0548 0.4010 -0.3158 0.2895 0.3132 0.2137 0.1232 50. (0.00002) RY ( 4)Cl 3 s( 3.45%)p 8.00( 27.64%)d19.95( 68.91%) 51. (0.00001) RY ( 5)Cl 3 s( 22.13%)p 0.13( 2.86%)d 3.39( 75.01%) 52. (0.00000) RY ( 6)Cl 3 s( 21.37%)p 1.99( 42.47%)d 1.69( 36.17%) 53. (0.00000) RY ( 7)Cl 3 s( 20.59%)p 1.47( 30.17%)d 2.39( 49.25%) 54. (0.00000) RY ( 8)Cl 3 s( 16.11%)p 1.90( 30.66%)d 3.30( 53.22%) 55. (0.00000) RY ( 9)Cl 3 s( 66.28%)p 0.10( 6.73%)d 0.41( 26.99%) 56. (0.00000) RY (10)Cl 3 s( 39.81%)p 0.16( 6.47%)d 1.35( 53.72%) 57. (0.00547) RY ( 1) C 4 s( 0.00%)p 1.00( 96.19%)d 0.04( 3.81%) 0.0000 0.0000 0.0000 0.0000 0.0138 0.9252 -0.0046 0.3251 0.0000 0.0000 0.0000 0.0210 -0.1939 0.0000 0.0000 58. (0.00531) RY ( 2) C 4 s( 8.33%)p10.51( 87.55%)d 0.49( 4.12%) 0.0000 0.0022 0.2779 0.0778 0.0000 0.0000 0.0000 0.0000 0.0123 0.9356 -0.2008 0.0000 0.0000 -0.0148 -0.0263 59. (0.00066) RY ( 3) C 4 s( 81.03%)p 0.11( 8.83%)d 0.13( 10.13%) 0.0000 -0.0070 0.8792 -0.1929 0.0000 0.0000 0.0000 0.0000 0.0053 -0.2972 -0.2149 0.0000 0.0000 -0.2186 -0.0858 60. (0.00055) RY ( 4) C 4 s( 0.00%)p 1.00( 98.45%)d 0.02( 1.55%) 0.0000 0.0000 0.0000 0.0000 0.0063 -0.3497 -0.0062 0.9285 0.0000 0.0000 0.0000 0.0689 -0.1037 0.0000 0.0000 61. (0.00011) RY ( 5) C 4 s( 34.31%)p 0.09( 3.10%)d 1.82( 62.59%) 0.0000 0.0088 -0.0574 0.5828 0.0000 0.0000 0.0000 0.0000 0.0145 -0.1755 -0.7183 0.0000 0.0000 0.0728 0.3236 62. (0.00010) RY ( 6) C 4 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 0.0000 0.0000 0.0000 0.0000 -0.0193 0.1415 -0.0009 0.1354 0.0000 0.0000 0.0000 0.3002 0.9334 0.0000 0.0000 63. (0.00002) RY ( 7) C 4 s( 46.76%)p 0.01( 0.36%)d 1.13( 52.89%) 64. (0.00001) RY ( 8) C 4 s( 0.00%)p 1.00( 1.53%)d64.25( 98.47%) 65. (0.00000) RY ( 9) C 4 s( 15.58%)p 0.00( 0.03%)d 5.42( 84.40%) 66. (0.00000) RY (10) C 4 s( 14.14%)p 0.01( 0.18%)d 6.06( 85.67%) 67. (0.00397) RY ( 1) C 5 s( 10.54%)p 7.28( 76.80%)d 1.20( 12.65%) 0.0000 0.0041 0.3215 -0.0452 0.0066 -0.0014 0.0377 -0.8755 0.0076 0.0055 -0.0940 0.1957 -0.0938 0.2318 0.1299 68. (0.00186) RY ( 2) C 5 s( 4.23%)p16.35( 69.16%)d 6.29( 26.61%) 0.0000 -0.0031 0.2047 0.0197 0.0147 0.5927 0.0025 0.0428 0.0148 0.5814 0.3598 0.1078 0.3488 0.0537 0.0221 69. (0.00144) RY ( 3) C 5 s( 0.01%)p99.99( 26.07%)d99.99( 73.92%) 0.0000 0.0000 -0.0076 0.0081 0.0071 -0.3576 0.0002 -0.0045 -0.0059 0.3643 -0.4495 0.0092 0.4784 -0.2806 0.4790 70. (0.00116) RY ( 4) C 5 s( 35.36%)p 0.50( 17.67%)d 1.33( 46.97%) 0.0000 0.0068 0.5901 -0.0728 -0.0260 0.1721 -0.0047 0.3345 -0.0266 0.1838 -0.4908 -0.0552 -0.4689 0.0610 0.0471 71. (0.00051) RY ( 5) C 5 s( 42.91%)p 0.26( 11.27%)d 1.07( 45.82%) 0.0000 0.0020 0.6550 0.0089 0.0038 -0.2417 0.0063 -0.0262 0.0038 -0.2315 0.2850 -0.3003 0.2876 -0.3861 -0.2345 72. (0.00001) RY ( 6) C 5 s( 23.24%)p 1.67( 38.73%)d 1.64( 38.03%) 73. (0.00001) RY ( 7) C 5 s( 23.59%)p 1.44( 33.88%)d 1.80( 42.53%) 74. (0.00000) RY ( 8) C 5 s( 47.04%)p 0.01( 0.37%)d 1.12( 52.59%) 75. (0.00000) RY ( 9) C 5 s( 7.68%)p 1.62( 12.43%)d10.40( 79.89%) 76. (0.00000) RY (10) C 5 s( 5.45%)p 2.57( 13.99%)d14.78( 80.56%) 77. (0.00183) RY ( 1) H 6 s(100.00%) -0.0072 1.0000 78. (0.00297) RY ( 1)Cl 7 s( 0.00%)p 1.00( 36.78%)d 1.72( 63.21%) 0.0000 0.0000 0.0001 0.0066 0.0006 0.0000 -0.0021 -0.4198 0.0000 0.0007 -0.0046 0.0000 0.0032 0.4377 0.3360 -0.0083 -0.3404 0.3180 -0.5496 79. (0.00183) RY ( 2)Cl 7 s( 0.29%)p99.99( 61.08%)d99.99( 38.63%) 0.0000 0.0000 0.0047 0.0531 0.0067 0.0000 0.0108 0.3947 0.0000 0.0126 -0.5528 0.0000 0.0104 0.3860 0.1104 -0.3544 0.1170 -0.4244 -0.2340 80. (0.00083) RY ( 3)Cl 7 s( 9.77%)p 5.73( 55.98%)d 3.51( 34.25%) 0.0000 0.0000 0.0225 0.3104 -0.0291 0.0000 0.0554 0.4256 0.0000 0.0543 0.4569 0.0000 0.0548 0.4010 -0.3158 -0.2895 -0.3132 0.2137 0.1232 81. (0.00002) RY ( 4)Cl 7 s( 3.45%)p 8.00( 27.64%)d19.95( 68.91%) 82. (0.00001) RY ( 5)Cl 7 s( 22.13%)p 0.13( 2.86%)d 3.39( 75.01%) 83. (0.00000) RY ( 6)Cl 7 s( 21.37%)p 1.99( 42.47%)d 1.69( 36.17%) 84. (0.00000) RY ( 7)Cl 7 s( 20.59%)p 1.47( 30.17%)d 2.39( 49.25%) 85. (0.00000) RY ( 8)Cl 7 s( 16.11%)p 1.90( 30.66%)d 3.30( 53.22%) 86. (0.00000) RY ( 9)Cl 7 s( 66.28%)p 0.10( 6.73%)d 0.41( 26.99%) 87. (0.00000) RY (10)Cl 7 s( 39.81%)p 0.16( 6.47%)d 1.35( 53.72%) 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 =============================================================================== 15. LP ( 2)Cl 3 -- -- 66.9 113.9 -- -- -- -- 16. LP ( 3)Cl 3 -- -- 43.2 357.3 -- -- -- -- 18. LP ( 2)Cl 7 -- -- 66.9 293.9 -- -- -- -- 19. LP ( 3)Cl 7 -- -- 43.2 177.3 -- -- -- -- 21. BD ( 1) C 1-Cl 3 125.9 43.1 127.0 40.6 2.3 -- -- -- 22. BD ( 1) C 1- C 4 90.4 270.0 95.3 268.9 5.0 93.2 92.2 4.3 23. BD ( 2) C 1- C 4 90.4 270.0 45.5 353.2 85.5 45.1 5.1 86.1 24. BD ( 1) C 4- C 5 89.6 270.0 93.2 272.2 4.3 95.3 88.9 5.0 25. BD ( 2) C 4- C 5 89.6 270.0 45.1 185.1 86.1 45.5 173.2 85.5 27. BD ( 1) C 5-Cl 7 125.9 223.1 127.0 220.6 2.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 14. LP ( 1)Cl 3 28. BD*( 1) C 1- H 2 0.67 1.15 0.025 14. LP ( 1)Cl 3 37. RY ( 2) C 1 0.66 2.00 0.032 15. LP ( 2)Cl 3 28. BD*( 1) C 1- H 2 3.32 0.79 0.046 15. LP ( 2)Cl 3 30. BD*( 1) C 1- C 4 4.96 1.03 0.064 15. LP ( 2)Cl 3 33. BD*( 2) C 4- C 5 0.57 0.38 0.013 15. LP ( 2)Cl 3 36. RY ( 1) C 1 0.91 1.11 0.028 16. LP ( 3)Cl 3 31. BD*( 2) C 1- C 4 13.42 0.37 0.063 16. LP ( 3)Cl 3 38. RY ( 3) C 1 0.66 1.80 0.031 17. LP ( 1)Cl 7 34. BD*( 1) C 5- H 6 0.67 1.15 0.025 17. LP ( 1)Cl 7 68. RY ( 2) C 5 0.66 2.00 0.032 18. LP ( 2)Cl 7 31. BD*( 2) C 1- C 4 0.57 0.38 0.013 18. LP ( 2)Cl 7 32. BD*( 1) C 4- C 5 4.96 1.03 0.064 18. LP ( 2)Cl 7 34. BD*( 1) C 5- H 6 3.32 0.79 0.046 18. LP ( 2)Cl 7 67. RY ( 1) C 5 0.91 1.11 0.028 19. LP ( 3)Cl 7 33. BD*( 2) C 4- C 5 13.42 0.37 0.063 19. LP ( 3)Cl 7 69. RY ( 3) C 5 0.66 1.80 0.031 20. BD ( 1) C 1- H 2 30. BD*( 1) C 1- C 4 1.87 1.24 0.043 20. BD ( 1) C 1- H 2 32. BD*( 1) C 4- C 5 3.60 1.24 0.060 20. BD ( 1) C 1- H 2 33. BD*( 2) C 4- C 5 5.73 0.58 0.052 20. BD ( 1) C 1- H 2 48. RY ( 2)Cl 3 0.72 1.13 0.025 20. BD ( 1) C 1- H 2 57. RY ( 1) C 4 1.34 1.27 0.037 20. BD ( 1) C 1- H 2 58. RY ( 2) C 4 1.00 1.26 0.032 21. BD ( 1) C 1-Cl 3 32. BD*( 1) C 4- C 5 1.42 1.32 0.039 21. BD ( 1) C 1-Cl 3 33. BD*( 2) C 4- C 5 5.37 0.66 0.053 21. BD ( 1) C 1-Cl 3 57. RY ( 1) C 4 1.01 1.35 0.033 21. BD ( 1) C 1-Cl 3 58. RY ( 2) C 4 1.17 1.34 0.035 22. BD ( 1) C 1- C 4 28. BD*( 1) C 1- H 2 1.30 1.16 0.035 22. BD ( 1) C 1- C 4 32. BD*( 1) C 4- C 5 9.26 1.40 0.102 23. BD ( 2) C 1- C 4 31. BD*( 2) C 1- C 4 1.32 0.36 0.019 23. BD ( 2) C 1- C 4 34. BD*( 1) C 5- H 6 4.71 0.77 0.054 23. BD ( 2) C 1- C 4 35. BD*( 1) C 5-Cl 7 10.33 0.45 0.061 23. BD ( 2) C 1- C 4 47. RY ( 1)Cl 3 1.92 1.00 0.039 23. BD ( 2) C 1- C 4 68. RY ( 2) C 5 1.04 1.62 0.037 24. BD ( 1) C 4- C 5 30. BD*( 1) C 1- C 4 9.26 1.40 0.102 24. BD ( 1) C 4- C 5 34. BD*( 1) C 5- H 6 1.30 1.16 0.035 25. BD ( 2) C 4- C 5 28. BD*( 1) C 1- H 2 4.71 0.77 0.054 25. BD ( 2) C 4- C 5 29. BD*( 1) C 1-Cl 3 10.33 0.45 0.061 25. BD ( 2) C 4- C 5 33. BD*( 2) C 4- C 5 1.32 0.36 0.019 25. BD ( 2) C 4- C 5 37. RY ( 2) C 1 1.04 1.62 0.037 25. BD ( 2) C 4- C 5 78. RY ( 1)Cl 7 1.92 1.00 0.039 26. BD ( 1) C 5- H 6 30. BD*( 1) C 1- C 4 3.60 1.24 0.060 26. BD ( 1) C 5- H 6 31. BD*( 2) C 1- C 4 5.73 0.58 0.052 26. BD ( 1) C 5- H 6 32. BD*( 1) C 4- C 5 1.87 1.24 0.043 26. BD ( 1) C 5- H 6 57. RY ( 1) C 4 1.34 1.27 0.037 26. BD ( 1) C 5- H 6 58. RY ( 2) C 4 1.00 1.26 0.032 26. BD ( 1) C 5- H 6 79. RY ( 2)Cl 7 0.72 1.13 0.025 27. BD ( 1) C 5-Cl 7 30. BD*( 1) C 1- C 4 1.42 1.32 0.039 27. BD ( 1) C 5-Cl 7 31. BD*( 2) C 1- C 4 5.37 0.66 0.053 27. BD ( 1) C 5-Cl 7 57. RY ( 1) C 4 1.01 1.35 0.033 27. BD ( 1) C 5-Cl 7 58. RY ( 2) C 4 1.17 1.34 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H2Cl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.27626 2. CR ( 1)Cl 3 2.00000 -101.53242 3. CR ( 2)Cl 3 2.00000 -9.50886 4. CR ( 3)Cl 3 2.00000 -7.23653 5. CR ( 4)Cl 3 1.99999 -7.23593 6. CR ( 5)Cl 3 2.00000 -7.23645 7. CR ( 1) C 4 2.00000 -10.23050 8. CR ( 1) C 5 2.00000 -10.27626 9. CR ( 1)Cl 7 2.00000 -101.53242 10. CR ( 2)Cl 7 2.00000 -9.50886 11. CR ( 3)Cl 7 2.00000 -7.23653 12. CR ( 4)Cl 7 1.99999 -7.23593 13. CR ( 5)Cl 7 2.00000 -7.23645 14. LP ( 1)Cl 3 1.99482 -0.69465 28(v),37(v) 15. LP ( 2)Cl 3 1.97364 -0.33429 30(v),28(v),36(v),33(r) 16. LP ( 3)Cl 3 1.92250 -0.32368 31(v),38(v) 17. LP ( 1)Cl 7 1.99482 -0.69465 34(v),68(v) 18. LP ( 2)Cl 7 1.97364 -0.33429 32(v),34(v),67(v),31(r) 19. LP ( 3)Cl 7 1.92250 -0.32368 33(v),69(v) 20. BD ( 1) C 1- H 2 1.97431 -0.54207 33(v),32(v),30(g),57(v) 58(v),48(v) 21. BD ( 1) C 1-Cl 3 1.97991 -0.62119 33(v),32(v),58(v),57(v) 22. BD ( 1) C 1- C 4 1.98614 -0.69983 32(g),28(g) 23. BD ( 2) C 1- C 4 1.94217 -0.31460 35(v),34(v),47(v),31(g) 68(v) 24. BD ( 1) C 4- C 5 1.98614 -0.69983 30(g),34(g) 25. BD ( 2) C 4- C 5 1.94217 -0.31460 29(v),28(v),78(v),33(g) 37(v) 26. BD ( 1) C 5- H 6 1.97431 -0.54207 31(v),30(v),32(g),57(v) 58(v),79(v) 27. BD ( 1) C 5-Cl 7 1.97991 -0.62119 31(v),30(v),58(v),57(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- H 2 0.02590 0.45605 29. BD*( 1) C 1-Cl 3 0.04662 0.13044 30. BD*( 1) C 1- C 4 0.02563 0.69764 31. BD*( 2) C 1- C 4 0.10581 0.04188 32. BD*( 1) C 4- C 5 0.02563 0.69764 33. BD*( 2) C 4- C 5 0.10581 0.04188 34. BD*( 1) C 5- H 6 0.02590 0.45605 35. BD*( 1) C 5-Cl 7 0.04662 0.13044 36. RY ( 1) C 1 0.00397 0.78021 37. RY ( 2) C 1 0.00186 1.30387 38. RY ( 3) C 1 0.00144 1.47342 39. RY ( 4) C 1 0.00116 1.41770 40. RY ( 5) C 1 0.00051 1.61801 41. RY ( 6) C 1 0.00001 1.73963 42. RY ( 7) C 1 0.00001 1.94745 43. RY ( 8) C 1 0.00000 2.75966 44. RY ( 9) C 1 0.00000 1.84695 45. RY (10) C 1 0.00000 2.02387 46. RY ( 1) H 2 0.00183 0.56148 47. RY ( 1)Cl 3 0.00297 0.68928 48. RY ( 2)Cl 3 0.00183 0.58630 49. RY ( 3)Cl 3 0.00083 0.55146 50. RY ( 4)Cl 3 0.00002 1.02916 51. RY ( 5)Cl 3 0.00001 0.77401 52. RY ( 6)Cl 3 0.00000 0.71598 53. RY ( 7)Cl 3 0.00000 0.90828 54. RY ( 8)Cl 3 0.00000 0.70352 55. RY ( 9)Cl 3 0.00000 3.02209 56. RY (10)Cl 3 0.00000 1.94800 57. RY ( 1) C 4 0.00547 0.73179 58. RY ( 2) C 4 0.00531 0.71453 59. RY ( 3) C 4 0.00066 1.09507 60. RY ( 4) C 4 0.00055 1.04495 61. RY ( 5) C 4 0.00011 2.68576 62. RY ( 6) C 4 0.00010 2.05356 63. RY ( 7) C 4 0.00002 2.45997 64. RY ( 8) C 4 0.00001 1.72738 65. RY ( 9) C 4 0.00000 3.42066 66. RY (10) C 4 0.00000 2.07880 67. RY ( 1) C 5 0.00397 0.78021 68. RY ( 2) C 5 0.00186 1.30387 69. RY ( 3) C 5 0.00144 1.47342 70. RY ( 4) C 5 0.00116 1.41770 71. RY ( 5) C 5 0.00051 1.61801 72. RY ( 6) C 5 0.00001 1.73963 73. RY ( 7) C 5 0.00001 1.94745 74. RY ( 8) C 5 0.00000 2.75966 75. RY ( 9) C 5 0.00000 1.84695 76. RY (10) C 5 0.00000 2.02387 77. RY ( 1) H 6 0.00183 0.56148 78. RY ( 1)Cl 7 0.00297 0.68928 79. RY ( 2)Cl 7 0.00183 0.58630 80. RY ( 3)Cl 7 0.00083 0.55146 81. RY ( 4)Cl 7 0.00002 1.02916 82. RY ( 5)Cl 7 0.00001 0.77401 83. RY ( 6)Cl 7 0.00000 0.71598 84. RY ( 7)Cl 7 0.00000 0.90828 85. RY ( 8)Cl 7 0.00000 0.70352 86. RY ( 9)Cl 7 0.00000 3.02209 87. RY (10)Cl 7 0.00000 1.94800 ------------------------------- Total Lewis 53.54694 ( 99.1610%) Valence non-Lewis 0.40792 ( 0.7554%) Rydberg non-Lewis 0.04515 ( 0.0836%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 3 7 3 END BOND S 1 2 S 1 3 D 1 4 D 4 5 S 5 6 S 5 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2 symmetry, 2 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 0.07224355 1 1 0 18 0 2.000 1.414 2 13/37 0.06716005 13 50 0 0 0 0.118 0.075 QPNRT(13/37): D(0)=0.07224355; D(w)=0.06716005; dbmax=0.118; dbrms=0.075 Timing(sec): search=0.38; Gram matrix=0.03; minimize=0.00; other=0.15 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. C 0 1 1 2 0 0 0 2. H 1 0 0 0 0 0 0 3. Cl 1 0 3 0 0 0 0 4. C 2 0 0 0 2 0 0 5. C 0 0 0 2 0 1 1 6. H 0 0 0 0 1 0 0 7. Cl 0 0 0 0 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 56.57 2 5.79 C 1-Cl 3, ( C 1- C 4), (Cl 3), C 4 3 5.79 ( C 4- C 5), C 5-Cl 7, C 4, (Cl 7) 4 4.87 ( C 1-Cl 3), C 1- C 4, ( C 4- C 5), C 5 5 4.87 ( C 1- C 4), C 4- C 5, ( C 5-Cl 7), C 1 6 3.98 ( C 1- C 4), C 4- C 5, ( C 5- H 6), C 1 7 3.98 ( C 1- H 2), C 1- C 4, ( C 4- C 5), C 5 8 3.62 ( C 1- C 4), C 4- C 5, ( C 5-Cl 7), Cl 7 9 3.62 ( C 1-Cl 3), C 1- C 4, ( C 4- C 5), Cl 3 10 3.02 ( C 1- C 4), ( C 4- C 5), C 1, C 4 11 3.02 ( C 1- C 4), ( C 4- C 5), C 4, C 5 12 0.45 ( C 1- C 4), C 4- C 5, ( C 5- H 6), H 6 13 0.45 ( C 1- H 2), C 1- C 4, ( C 4- C 5), H 2 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1186 0.9558 0.9730 1.8818 0.0000 0.0000 0.0000 c --- 0.6935 0.8393 1.7810 0.0000 0.0000 0.0000 i --- 0.2623 0.1336 0.1009 0.0000 0.0000 0.0000 2. H t 0.9558 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6935 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2623 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.9730 0.0000 2.9783 0.0000 0.0000 0.0000 0.0000 c 0.8393 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.1336 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. C t 1.8818 0.0000 0.0000 0.1761 1.8818 0.0000 0.0000 c 1.7810 0.0000 0.0000 --- 1.7810 0.0000 0.0000 i 0.1009 0.0000 0.0000 --- 0.1009 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.8818 0.1186 0.9558 0.9730 c 0.0000 0.0000 0.0000 1.7810 --- 0.6935 0.8393 i 0.0000 0.0000 0.0000 0.1009 --- 0.2623 0.1336 6. H t 0.0000 0.0000 0.0000 0.0000 0.9558 0.0045 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6935 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2623 --- 0.0000 7. Cl t 0.0000 0.0000 0.0000 0.0000 0.9730 0.0000 2.9783 c 0.0000 0.0000 0.0000 0.0000 0.8393 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.1336 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8105 3.3138 0.4968 7.8583 2. H 0.9558 0.6935 0.2623 1.9205 3. Cl 0.9730 0.8393 0.1336 7.9026 4. C 3.7636 3.5619 0.2017 7.8793 5. C 3.8105 3.3138 0.4968 7.8583 6. H 0.9558 0.6935 0.2623 1.9205 7. Cl 0.9730 0.8393 0.1336 7.9026 $NRTSTR STR ! Wgt=56.57%; rhoNL=0.45306; D(0)=0.07224 LONE 3 3 7 3 END BOND S 1 2 S 1 3 D 1 4 D 4 5 S 5 6 S 5 7 END END STR ! Wgt=5.79%; rhoNL=1.34288; D(0)=0.12429 LONE 3 2 4 1 7 3 END BOND S 1 2 D 1 3 S 1 4 D 4 5 S 5 6 S 5 7 END END STR ! Wgt=5.79%; rhoNL=1.34288; D(0)=0.12429 LONE 3 3 4 1 7 2 END BOND S 1 2 S 1 3 D 1 4 S 4 5 S 5 6 D 5 7 END END STR ! Wgt=4.87%; rhoNL=2.10595; D(0)=0.15562 LONE 3 3 5 1 7 3 END BOND S 1 2 T 1 4 S 4 5 S 5 6 S 5 7 END END STR ! Wgt=4.87%; rhoNL=2.10595; D(0)=0.15562 LONE 1 1 3 3 7 3 END BOND S 1 2 S 1 3 S 1 4 T 4 5 S 5 6 END END STR ! Wgt=3.98%; rhoNL=1.94513; D(0)=0.14956 LONE 1 1 3 3 7 3 END BOND S 1 2 S 1 3 S 1 4 T 4 5 S 5 7 END END STR ! Wgt=3.98%; rhoNL=1.94513; D(0)=0.14956 LONE 3 3 5 1 7 3 END BOND S 1 3 T 1 4 S 4 5 S 5 6 S 5 7 END END STR ! Wgt=3.62%; rhoNL=2.07421; D(0)=0.15444 LONE 3 3 7 4 END BOND S 1 2 S 1 3 S 1 4 T 4 5 S 5 6 END END STR ! Wgt=3.62%; rhoNL=2.07421; D(0)=0.15444 LONE 3 4 7 3 END BOND S 1 2 T 1 4 S 4 5 S 5 6 S 5 7 END END STR ! Wgt=3.02%; rhoNL=2.27524; D(0)=0.16175 LONE 1 1 3 3 4 1 7 3 END BOND S 1 2 S 1 3 S 1 4 S 4 5 S 5 6 S 5 7 END END STR ! Wgt=3.02%; rhoNL=2.27524; D(0)=0.16175 LONE 3 3 4 1 5 1 7 3 END BOND S 1 2 S 1 3 S 1 4 S 4 5 S 5 6 S 5 7 END END $END NBO analysis completed in 0.82 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51280711 words (391.24 MB) Maximum scratch memory used by G16NBO was 20144 words (0.15 MB) Opening RunExU unformatted file "/scratch/webmo-13362/529831/Gau-5416.EUF" Read unf file /scratch/webmo-13362/529831/Gau-5416.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H2Cl2 (R)-1,3-dichloroallene NAtoms= 7 NBasis= 87 NBsUse= 87 ICharg= 0 Multip= 1 NE= 54 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= 7 LenBuf= 4000 NRI=1 N= 7 Recovered energy= -1035.84273916 dipole= -0.000000000000 -0.000000000000 0.628039302082 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C3H2Cl2\BESSELMAN\08-Oct-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C3H2Cl2 (R)-1,3-dichloroallene\\0,1\C\H,1,1.084978258\Cl,1,1.75807496 1,2,112.753809\C,1,1.302984179,2,123.9375379,3,179.9406886,0\C,4,1.302 984179,2,154.1327626,1,178.5965195,0\H,5,1.084978258,4,123.9375379,1,- 45.01609755,0\Cl,5,1.758074961,4,123.3086249,1,134.9184557,0\\Version= ES64L-G16RevC.01\State=1-A\HF=-1035.8427392\RMSD=2.845e-09\Dipole=-0.2 434581,-0.4444552,0.3709732\Quadrupole=-1.730149,0.1690452,1.5611039,1 .8134939,0.4400507,0.3023972\PG=C02 [C2(C1),X(C2H2Cl2)]\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 8 14:35:43 2020.