Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535872/Gau-3315.inp" -scrdir="/scratch/webmo-13362/535872/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3316. 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 21-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; ------------------------- C3H7Cl isopropyl chloride ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 Cl 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.52274 B2 1.52274 B3 1.09346 B4 1.09742 B5 1.09487 B6 1.84188 B7 1.09298 B8 1.09346 B9 1.09487 B10 1.09742 A1 113.65398 A2 111.36284 A3 109.34358 A4 110.8695 A5 109.13552 A6 110.30097 A7 111.36284 A8 110.8695 A9 109.34358 D1 179.51421 D2 -60.74867 D3 58.61315 D4 122.05814 D5 -124.46445 D6 -179.51421 D7 -58.61315 D8 60.74867 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.522736 3 6 0 1.394804 0.000000 2.133677 4 1 0 1.351105 0.008634 3.226224 5 1 0 1.930766 -0.903428 1.816055 6 1 0 1.965845 0.873342 1.802114 7 17 0 -0.923612 1.474756 2.126510 8 1 0 -0.580090 -0.845159 1.901946 9 1 0 -1.018290 0.008634 -0.398316 10 1 0 0.532815 0.873342 -0.390038 11 1 0 0.505972 -0.903428 -0.363499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522736 0.000000 3 C 2.549128 1.522736 0.000000 4 H 3.497725 2.174266 1.093455 0.000000 5 H 2.800374 2.151761 1.097416 1.776638 0.000000 6 H 2.806223 2.169176 1.094874 1.775870 1.777171 7 Cl 2.747728 1.841876 2.747728 2.921168 3.728219 8 H 2.160601 1.092977 2.160601 2.492426 2.513000 9 H 1.093455 2.174266 3.497725 4.330280 3.798977 10 H 1.094874 2.169176 2.806223 3.807187 3.158801 11 H 1.097416 2.151761 2.800374 3.798977 2.603938 6 7 8 9 10 6 H 0.000000 7 Cl 2.969157 0.000000 8 H 3.073271 2.355938 0.000000 9 H 3.807187 2.921168 2.492426 0.000000 10 H 2.618990 2.969157 3.073271 1.775870 0.000000 11 H 3.158801 3.728219 2.513000 1.776638 1.777171 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575781 -0.908417 1.274564 2 6 0 0.575781 -0.075223 -0.000000 3 6 0 0.575781 -0.908417 -1.274564 4 1 0 0.567147 -0.274032 -2.165140 5 1 0 1.479209 -1.530822 -1.301969 6 1 0 -0.297561 -1.567812 -1.309495 7 17 0 -0.898975 1.028227 0.000000 8 1 0 1.420940 0.617817 0.000000 9 1 0 0.567147 -0.274032 2.165140 10 1 0 -0.297561 -1.567812 1.309495 11 1 0 1.479209 -1.530822 1.301969 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0035902 4.4542574 3.1402336 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 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 **** 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 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 **** 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 **** 9 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 **** 10 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 **** 11 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 48 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 164.7297612500 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 78 RedAO= T EigKep= 5.96D-03 NBF= 48 30 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 48 30 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 (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15577735. 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) = -578.743604371 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52244 -10.25413 -10.19129 -10.19128 -9.43903 Alpha occ. eigenvalues -- -7.20264 -7.19330 -7.19328 -0.85437 -0.75451 Alpha occ. eigenvalues -- -0.70210 -0.58749 -0.47662 -0.45326 -0.42888 Alpha occ. eigenvalues -- -0.40088 -0.37008 -0.36583 -0.35591 -0.28874 Alpha occ. eigenvalues -- -0.28868 Alpha virt. eigenvalues -- 0.02549 0.08746 0.12990 0.14378 0.14832 Alpha virt. eigenvalues -- 0.16582 0.17913 0.18202 0.20365 0.23475 Alpha virt. eigenvalues -- 0.39059 0.44028 0.47118 0.47376 0.50060 Alpha virt. eigenvalues -- 0.50215 0.54469 0.58516 0.59979 0.67013 Alpha virt. eigenvalues -- 0.69410 0.72216 0.76344 0.85055 0.87440 Alpha virt. eigenvalues -- 0.88118 0.88963 0.89938 0.90224 0.91556 Alpha virt. eigenvalues -- 0.93870 0.97095 0.98679 1.03763 1.05026 Alpha virt. eigenvalues -- 1.16505 1.38387 1.44253 1.52041 1.57072 Alpha virt. eigenvalues -- 1.74034 1.87321 1.91048 1.95385 2.03109 Alpha virt. eigenvalues -- 2.07034 2.20900 2.23665 2.24772 2.37523 Alpha virt. eigenvalues -- 2.39979 2.55470 2.64679 4.09887 4.26064 Alpha virt. eigenvalues -- 4.28500 4.44767 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52244 -10.25413 -10.19129 -10.19128 -9.43903 1 1 C 1S -0.00000 0.00168 0.70213 0.70205 -0.00007 2 2S 0.00002 -0.00023 0.03559 0.03521 -0.00044 3 2PX 0.00001 -0.00002 0.00004 0.00002 0.00018 4 2PY -0.00001 -0.00006 -0.00004 0.00006 -0.00009 5 2PZ 0.00001 0.00004 -0.00020 -0.00001 -0.00001 6 3S -0.00002 0.00510 -0.01266 -0.01129 0.00187 7 3PX 0.00003 -0.00014 -0.00005 0.00001 -0.00139 8 3PY -0.00004 0.00123 -0.00005 -0.00053 0.00116 9 3PZ 0.00006 -0.00187 0.00113 0.00027 -0.00107 10 4XX -0.00002 -0.00010 -0.00637 -0.00654 -0.00006 11 4YY -0.00002 -0.00024 -0.00643 -0.00652 -0.00002 12 4ZZ -0.00002 -0.00031 -0.00647 -0.00653 0.00002 13 4XY 0.00000 -0.00001 0.00000 -0.00000 -0.00004 14 4XZ -0.00001 0.00003 -0.00000 0.00000 0.00009 15 4YZ 0.00001 0.00016 0.00005 0.00005 -0.00009 16 2 C 1S -0.00001 0.99318 0.00000 -0.00269 0.00005 17 2S -0.00000 0.04965 0.00000 -0.00031 0.00096 18 2PX -0.00005 -0.00056 0.00000 0.00001 0.00021 19 2PY 0.00004 0.00031 0.00000 0.00012 -0.00020 20 2PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 21 3S 0.00025 -0.02000 0.00000 0.00524 -0.00281 22 3PX -0.00002 0.00093 0.00000 0.00019 0.00029 23 3PY -0.00003 0.00078 0.00000 -0.00134 0.00142 24 3PZ 0.00000 0.00000 0.00276 0.00000 0.00000 25 4XX -0.00002 -0.00868 0.00000 -0.00012 -0.00035 26 4YY -0.00002 -0.00869 0.00000 -0.00030 -0.00013 27 4ZZ -0.00001 -0.00869 0.00000 -0.00045 -0.00004 28 4XY 0.00000 0.00015 0.00000 0.00005 0.00045 29 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00021 0.00000 0.00000 31 3 C 1S -0.00000 0.00168 -0.70213 0.70205 -0.00007 32 2S 0.00002 -0.00023 -0.03559 0.03521 -0.00044 33 2PX 0.00001 -0.00002 -0.00004 0.00002 0.00018 34 2PY -0.00001 -0.00006 0.00004 0.00006 -0.00009 35 2PZ -0.00001 -0.00004 -0.00020 0.00001 0.00001 36 3S -0.00002 0.00510 0.01266 -0.01129 0.00187 37 3PX 0.00003 -0.00014 0.00005 0.00001 -0.00139 38 3PY -0.00004 0.00123 0.00005 -0.00053 0.00116 39 3PZ -0.00006 0.00187 0.00113 -0.00027 0.00107 40 4XX -0.00002 -0.00010 0.00637 -0.00654 -0.00006 41 4YY -0.00002 -0.00024 0.00643 -0.00652 -0.00002 42 4ZZ -0.00002 -0.00031 0.00647 -0.00653 0.00002 43 4XY 0.00000 -0.00001 -0.00000 -0.00000 -0.00004 44 4XZ 0.00001 -0.00003 -0.00000 -0.00000 -0.00009 45 4YZ -0.00001 -0.00016 0.00005 -0.00005 0.00009 46 4 H 1S 0.00001 -0.00015 0.00003 -0.00004 -0.00026 47 2S -0.00006 -0.00021 -0.00150 0.00211 0.00027 48 5 H 1S -0.00000 -0.00017 -0.00002 -0.00008 0.00009 49 2S -0.00001 -0.00004 -0.00220 0.00169 0.00073 50 6 H 1S 0.00001 -0.00018 -0.00003 -0.00006 -0.00031 51 2S -0.00004 -0.00007 -0.00216 0.00171 0.00000 52 7 Cl 1S 0.99600 -0.00001 0.00000 -0.00000 -0.28466 53 2S 0.01517 -0.00002 0.00000 -0.00006 1.02226 54 2PX 0.00004 -0.00003 0.00000 0.00002 0.00394 55 2PY -0.00003 0.00003 0.00000 -0.00002 -0.00288 56 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 57 3S -0.02103 0.00003 0.00000 -0.00009 0.07426 58 3PX -0.00004 0.00031 0.00000 -0.00012 0.00099 59 3PY 0.00004 -0.00026 0.00000 0.00014 -0.00090 60 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 61 4S 0.00157 0.00281 0.00000 0.00046 -0.01352 62 4PX 0.00002 0.00135 0.00000 0.00020 -0.00144 63 4PY -0.00002 -0.00113 0.00000 -0.00030 0.00126 64 4PZ 0.00000 0.00000 0.00006 0.00000 0.00000 65 5XX 0.00755 -0.00005 0.00000 -0.00016 -0.01613 66 5YY 0.00755 -0.00001 0.00000 -0.00011 -0.01626 67 5ZZ 0.00756 -0.00013 0.00000 -0.00008 -0.01654 68 5XY 0.00001 -0.00008 0.00000 -0.00003 -0.00032 69 5XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 70 5YZ 0.00000 0.00000 -0.00007 0.00000 0.00000 71 8 H 1S -0.00002 0.00007 0.00000 -0.00021 -0.00013 72 2S -0.00007 0.00266 0.00000 0.00000 0.00072 73 9 H 1S 0.00001 -0.00015 -0.00003 -0.00004 -0.00026 74 2S -0.00006 -0.00021 0.00150 0.00211 0.00027 75 10 H 1S 0.00001 -0.00018 0.00003 -0.00006 -0.00031 76 2S -0.00004 -0.00007 0.00216 0.00171 0.00000 77 11 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0.00109 -0.00012 65 5XX -0.00000 -0.00003 0.00000 0.00001 0.00000 66 5YY -0.00000 -0.00002 -0.00000 0.00000 -0.00000 67 5ZZ 0.00000 0.00004 -0.00000 -0.00000 -0.00000 68 5XY -0.00000 -0.00001 0.00000 0.00000 -0.00000 69 5XZ -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 70 5YZ -0.00000 -0.00001 -0.00000 -0.00000 0.00000 71 8 H 1S -0.00001 -0.00052 -0.00001 -0.00032 0.00000 72 2S -0.00051 -0.00239 -0.00043 -0.00129 0.00036 73 9 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 74 2S -0.00000 -0.00016 0.00000 -0.00007 0.00001 75 10 H 1S 0.00000 0.00001 0.00000 -0.00000 -0.00000 76 2S -0.00000 -0.00004 -0.00000 -0.00006 0.00037 77 11 H 1S 0.00000 0.00000 -0.00000 0.00017 0.00000 78 2S -0.00000 -0.00007 0.00017 0.00210 -0.00000 51 52 53 54 55 51 2S 0.13000 52 7 Cl 1S -0.00000 2.16074 53 2S 0.00001 -0.16512 2.38975 54 2PX 0.00000 0.00000 0.00000 2.09347 55 2PY -0.00001 0.00000 0.00000 0.00000 2.10861 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S -0.00016 0.00054 -0.15083 0.00000 0.00000 58 3PX -0.00032 0.00000 0.00000 -0.08833 -0.00000 59 3PY 0.00035 0.00000 0.00000 -0.00000 -0.10127 60 3PZ -0.00017 0.00000 0.00000 -0.00000 -0.00000 61 4S 0.00002 0.00235 -0.07442 0.00000 0.00000 62 4PX -0.00111 0.00000 0.00000 -0.01140 -0.00000 63 4PY 0.00217 0.00000 0.00000 -0.00000 -0.01435 64 4PZ -0.00043 0.00000 0.00000 -0.00000 -0.00000 65 5XX 0.00001 0.00006 -0.00461 0.00000 0.00000 66 5YY -0.00004 0.00006 -0.00423 0.00000 0.00000 67 5ZZ -0.00000 0.00006 -0.00378 0.00000 0.00000 68 5XY -0.00002 -0.00000 0.00000 0.00000 0.00000 69 5XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 70 5YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 71 8 H 1S 0.00043 -0.00000 0.00000 0.00000 -0.00000 72 2S 0.00440 -0.00000 0.00013 0.00040 -0.00002 73 9 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 74 2S -0.00004 -0.00000 0.00001 0.00000 0.00001 75 10 H 1S 0.00037 -0.00000 0.00000 0.00000 0.00000 76 2S 0.00399 -0.00000 0.00001 0.00000 -0.00001 77 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 78 2S -0.00006 0.00000 -0.00000 -0.00000 -0.00000 56 57 58 59 60 56 2PZ 2.12693 57 3S 0.00000 1.21717 58 3PX -0.00000 0.00000 0.83771 59 3PY -0.00000 0.00000 0.00000 0.94196 60 3PZ -0.11679 0.00000 0.00000 0.00000 1.06307 61 4S 0.00000 0.43613 0.00000 0.00000 0.00000 62 4PX -0.00000 0.00000 0.22839 0.00000 0.00000 63 4PY -0.00000 0.00000 0.00000 0.29473 0.00000 64 4PZ -0.01760 0.00000 0.00000 0.00000 0.36743 65 5XX 0.00000 -0.00610 0.00000 0.00000 0.00000 66 5YY 0.00000 -0.00985 0.00000 0.00000 0.00000 67 5ZZ 0.00000 -0.01493 0.00000 0.00000 0.00000 68 5XY 0.00000 -0.00000 0.00000 0.00000 0.00000 69 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 70 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 71 8 H 1S 0.00000 -0.00017 -0.00103 0.00004 -0.00000 72 2S -0.00000 -0.00180 -0.01545 0.00091 0.00000 73 9 H 1S 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 74 2S -0.00001 -0.00012 -0.00001 -0.00065 0.00045 75 10 H 1S 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 76 2S 0.00000 -0.00016 -0.00032 0.00035 -0.00017 77 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00000 0.00006 0.00014 0.00033 0.00014 61 62 63 64 65 61 4S 0.26863 62 4PX 0.00000 0.17323 63 4PY 0.00000 0.00000 0.24993 64 4PZ 0.00000 0.00000 0.00000 0.32868 65 5XX -0.00615 0.00000 0.00000 0.00000 0.00341 66 5YY -0.00425 0.00000 0.00000 0.00000 0.00017 67 5ZZ -0.00187 0.00000 0.00000 0.00000 -0.00012 68 5XY 0.00000 0.00000 0.00000 0.00000 -0.00000 69 5XZ -0.00000 0.00000 0.00000 0.00000 0.00000 70 5YZ -0.00000 0.00000 0.00000 0.00000 0.00000 71 8 H 1S -0.00068 -0.00876 0.00061 0.00000 0.00007 72 2S 0.00141 -0.02993 0.00313 0.00000 0.00039 73 9 H 1S 0.00000 -0.00013 -0.00021 -0.00039 -0.00000 74 2S 0.00021 0.00034 -0.00192 0.00200 -0.00003 75 10 H 1S -0.00004 -0.00009 -0.00039 -0.00012 0.00000 76 2S 0.00002 -0.00111 0.00217 -0.00043 0.00001 77 11 H 1S 0.00002 0.00011 0.00015 0.00005 0.00000 78 2S 0.00008 0.00077 0.00225 0.00109 0.00001 66 67 68 69 70 66 5YY 0.00178 67 5ZZ 0.00017 0.00149 68 5XY -0.00000 0.00000 0.00351 69 5XZ 0.00000 0.00000 0.00000 0.00076 70 5YZ 0.00000 0.00000 0.00000 -0.00000 0.00052 71 8 H 1S -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 72 2S -0.00033 0.00002 -0.00011 -0.00000 -0.00000 73 9 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 2S -0.00002 0.00004 -0.00001 -0.00001 -0.00001 75 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 2S -0.00004 -0.00000 -0.00002 -0.00000 0.00000 77 11 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 78 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 71 72 73 74 75 71 8 H 1S 0.21632 72 2S 0.10743 0.14649 73 9 H 1S -0.00001 -0.00051 0.21088 74 2S -0.00052 -0.00239 0.10116 0.12589 75 10 H 1S 0.00000 0.00036 -0.00041 -0.00581 0.21029 76 2S 0.00043 0.00440 -0.00591 -0.01563 0.10178 77 11 H 1S -0.00001 -0.00043 -0.00041 -0.00565 -0.00041 78 2S -0.00032 -0.00129 -0.00639 -0.01561 -0.00638 76 77 78 76 2S 0.13000 77 11 H 1S -0.00576 0.21129 78 2S -0.01575 0.10738 0.14435 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67957 3 2PX 0.72242 4 2PY 0.70926 5 2PZ 0.69778 6 3S 0.63045 7 3PX 0.35584 8 3PY 0.32563 9 3PZ 0.28960 10 4XX 0.00554 11 4YY -0.00148 12 4ZZ 0.00118 13 4XY 0.01145 14 4XZ 0.00122 15 4YZ 0.00955 16 2 C 1S 1.99232 17 2S 0.69354 18 2PX 0.59759 19 2PY 0.66921 20 2PZ 0.73194 21 3S 0.64458 22 3PX 0.29760 23 3PY 0.27749 24 3PZ 0.25290 25 4XX 0.00229 26 4YY -0.00221 27 4ZZ -0.00204 28 4XY 0.01611 29 4XZ 0.00543 30 4YZ 0.01113 31 3 C 1S 1.99187 32 2S 0.67957 33 2PX 0.72242 34 2PY 0.70926 35 2PZ 0.69778 36 3S 0.63045 37 3PX 0.35584 38 3PY 0.32563 39 3PZ 0.28960 40 4XX 0.00554 41 4YY -0.00148 42 4ZZ 0.00118 43 4XY 0.01145 44 4XZ 0.00122 45 4YZ 0.00955 46 4 H 1S 0.52458 47 2S 0.30622 48 5 H 1S 0.52447 49 2S 0.32288 50 6 H 1S 0.52383 51 2S 0.31021 52 7 Cl 1S 1.99865 53 2S 1.98795 54 2PX 1.98996 55 2PY 1.99098 56 2PZ 1.99239 57 3S 1.46044 58 3PX 1.08911 59 3PY 1.19301 60 3PZ 1.31490 61 4S 0.54334 62 4PX 0.40021 63 4PY 0.52020 64 4PZ 0.65633 65 5XX -0.00323 66 5YY -0.01284 67 5ZZ -0.02153 68 5XY 0.01023 69 5XZ 0.00212 70 5YZ 0.00156 71 8 H 1S 0.53103 72 2S 0.28316 73 9 H 1S 0.52458 74 2S 0.30622 75 10 H 1S 0.52383 76 2S 0.31021 77 11 H 1S 0.52447 78 2S 0.32288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121710 0.358033 -0.049615 0.004826 -0.003115 -0.005081 2 C 0.358033 5.033567 0.358033 -0.029864 -0.027495 -0.035948 3 C -0.049615 0.358033 5.121710 0.376757 0.358464 0.377803 4 H 0.004826 -0.029864 0.376757 0.539094 -0.028058 -0.027764 5 H -0.003115 -0.027495 0.358464 -0.028058 0.570385 -0.028297 6 H -0.005081 -0.035948 0.377803 -0.027764 -0.028297 0.543853 7 Cl -0.065077 0.246944 -0.065077 -0.000492 0.005196 -0.000349 8 H -0.044823 0.377923 -0.044823 -0.003431 -0.002036 0.005193 9 H 0.376757 -0.029864 0.004826 -0.000163 -0.000066 -0.000035 10 H 0.377803 -0.035948 -0.005081 -0.000035 -0.000068 0.004728 11 H 0.358464 -0.027495 -0.003115 -0.000066 0.002443 -0.000068 7 8 9 10 11 1 C -0.065077 -0.044823 0.376757 0.377803 0.358464 2 C 0.246944 0.377923 -0.029864 -0.035948 -0.027495 3 C -0.065077 -0.044823 0.004826 -0.005081 -0.003115 4 H -0.000492 -0.003431 -0.000163 -0.000035 -0.000066 5 H 0.005196 -0.002036 -0.000066 -0.000068 0.002443 6 H -0.000349 0.005193 -0.000035 0.004728 -0.000068 7 Cl 17.039474 -0.051203 -0.000492 -0.000349 0.005196 8 H -0.051203 0.577662 -0.003431 0.005193 -0.002036 9 H -0.000492 -0.003431 0.539094 -0.027764 -0.028058 10 H -0.000349 0.005193 -0.027764 0.543853 -0.028297 11 H 0.005196 -0.002036 -0.028058 -0.028297 0.570385 Mulliken charges: 1 1 C -0.429883 2 C -0.187885 3 C -0.429883 4 H 0.169196 5 H 0.152647 6 H 0.165963 7 Cl -0.113773 8 H 0.185811 9 H 0.169196 10 H 0.165963 11 H 0.152647 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057923 2 C -0.002073 3 C 0.057923 7 Cl -0.113773 Electronic spatial extent (au): = 432.8114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8175 Y= -1.5258 Z= -0.0000 Tot= 2.3730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7471 YY= -33.6265 ZZ= -32.3014 XY= 0.7530 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1446 YY= -0.7348 ZZ= 0.5903 XY= 0.7530 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2974 YYY= 1.4669 ZZZ= -0.0000 XYY= -0.6744 XXY= 0.9307 XXZ= -0.0000 XZZ= -0.0114 YZZ= 1.0556 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.2106 YYYY= -213.7140 ZZZZ= -202.8640 XXXY= 54.7594 XXXZ= -0.0000 YYYX= 57.9690 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -55.9104 XXZZ= -61.9407 YYZZ= -71.0948 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 20.7610 N-N= 1.647297612500D+02 E-N=-1.696874401216D+03 KE= 5.761083928612D+02 Symmetry A' KE= 4.891598875652D+02 Symmetry A" KE= 8.694850529601D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.522445 136.907073 2 O -10.254129 15.889765 3 O -10.191287 15.882427 4 O -10.191279 15.881042 5 O -9.439027 21.547442 6 O -7.202641 20.534896 7 O -7.193297 20.553977 8 O -7.193282 20.553096 9 O -0.854374 2.068033 10 O -0.754509 2.240337 11 O -0.702097 1.352800 12 O -0.587490 1.498841 13 O -0.476622 1.090245 14 O -0.453263 1.177790 15 O -0.428881 1.140058 16 O -0.400881 1.024189 17 O -0.370076 1.290172 18 O -0.365835 1.236294 19 O -0.355909 1.668519 20 O -0.288743 2.285388 21 O -0.288681 2.231813 22 V 0.025486 2.089028 23 V 0.087463 0.973149 24 V 0.129899 0.925419 25 V 0.143780 1.152369 26 V 0.148322 1.006106 27 V 0.165818 0.969589 28 V 0.179130 0.962086 29 V 0.182015 1.020893 30 V 0.203652 1.451211 31 V 0.234754 1.324458 32 V 0.390587 2.087333 33 V 0.440280 2.464759 34 V 0.471176 2.492010 35 V 0.473756 2.655290 36 V 0.500596 1.631002 37 V 0.502153 1.992617 38 V 0.544686 1.945806 39 V 0.585162 1.896445 40 V 0.599792 2.256246 41 V 0.670131 2.731421 42 V 0.694104 2.444805 43 V 0.722158 2.343628 44 V 0.763445 2.123089 45 V 0.850552 2.597964 46 V 0.874403 2.351469 47 V 0.881184 2.546570 48 V 0.889631 2.507786 49 V 0.899379 2.585954 50 V 0.902238 2.573241 51 V 0.915561 2.597293 52 V 0.938702 2.741954 53 V 0.970954 2.730519 54 V 0.986794 2.498727 55 V 1.037627 2.642383 56 V 1.050264 2.580622 57 V 1.165053 2.626799 58 V 1.383872 2.376572 59 V 1.442531 2.661562 60 V 1.520407 2.756255 61 V 1.570716 2.684737 62 V 1.740341 3.002133 63 V 1.873208 3.230425 64 V 1.910476 3.312242 65 V 1.953845 3.348361 66 V 2.031089 3.294199 67 V 2.070344 3.379696 68 V 2.209003 3.570872 69 V 2.236650 3.615370 70 V 2.247718 3.716894 71 V 2.375226 3.744022 72 V 2.399788 3.807581 73 V 2.554704 4.184478 74 V 2.646789 4.308768 75 V 4.098872 10.577264 76 V 4.260644 10.275597 77 V 4.285003 14.297761 78 V 4.447665 10.569169 Total kinetic energy from orbitals= 5.761083928612D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/535872/Gau-3316.EIn" output file "/scratch/webmo-13362/535872/Gau-3316.EOu" message file "/scratch/webmo-13362/535872/Gau-3316.EMs" fchk file "/scratch/webmo-13362/535872/Gau-3316.EFC" mat. el file "/scratch/webmo-13362/535872/Gau-3316.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/535872/Gau-3316.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 31 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 31 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 31 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 78 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 78 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 78 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 93 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 11 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 20 to matrix element file. Write BOND TYPES from file 0 offset 0 length 20 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 11 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 11 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 11 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 11 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 11 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 44 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 11 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 11 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 11 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 11 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 11 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 11 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 11 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 11 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 33 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 33 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 3081 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3081 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3081 length 3081 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3081 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 6084 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 9243 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 78 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 6084 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3081 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3081 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3081 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3081 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: C3H7Cl isopropyl chloride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19125 2 C 1 s Val( 2s) 1.11183 -0.20093 3 C 1 s Ryd( 3s) 0.00058 1.26017 4 C 1 s Ryd( 4s) 0.00003 4.20633 5 C 1 px Val( 2p) 1.24743 -0.09558 6 C 1 px Ryd( 3p) 0.00189 0.64416 7 C 1 py Val( 2p) 1.19499 -0.08840 8 C 1 py Ryd( 3p) 0.00192 0.62021 9 C 1 pz Val( 2p) 1.13253 -0.07933 10 C 1 pz Ryd( 3p) 0.00170 0.60256 11 C 1 dxy Ryd( 3d) 0.00157 2.16400 12 C 1 dxz Ryd( 3d) 0.00006 1.78986 13 C 1 dyz Ryd( 3d) 0.00119 2.19010 14 C 1 dx2y2 Ryd( 3d) 0.00038 1.87382 15 C 1 dz2 Ryd( 3d) 0.00109 2.10108 16 C 2 s Cor( 1s) 1.99999 -10.25409 17 C 2 s Val( 2s) 1.04852 -0.22987 18 C 2 s Ryd( 3s) 0.00113 1.27785 19 C 2 s Ryd( 4s) 0.00004 4.28768 20 C 2 px Val( 2p) 1.01385 -0.12819 21 C 2 px Ryd( 3p) 0.00296 0.76108 22 C 2 py Val( 2p) 1.06413 -0.11112 23 C 2 py Ryd( 3p) 0.00323 0.67717 24 C 2 pz Val( 2p) 1.06115 -0.08459 25 C 2 pz Ryd( 3p) 0.00395 0.63656 26 C 2 dxy Ryd( 3d) 0.00251 2.03225 27 C 2 dxz Ryd( 3d) 0.00058 1.82111 28 C 2 dyz Ryd( 3d) 0.00099 2.24238 29 C 2 dx2y2 Ryd( 3d) 0.00078 1.85166 30 C 2 dz2 Ryd( 3d) 0.00141 2.12869 31 C 3 s Cor( 1s) 1.99999 -10.19125 32 C 3 s Val( 2s) 1.11183 -0.20093 33 C 3 s Ryd( 3s) 0.00058 1.26017 34 C 3 s Ryd( 4s) 0.00003 4.20633 35 C 3 px Val( 2p) 1.24743 -0.09558 36 C 3 px Ryd( 3p) 0.00189 0.64416 37 C 3 py Val( 2p) 1.19499 -0.08840 38 C 3 py Ryd( 3p) 0.00192 0.62021 39 C 3 pz Val( 2p) 1.13253 -0.07933 40 C 3 pz Ryd( 3p) 0.00170 0.60256 41 C 3 dxy Ryd( 3d) 0.00157 2.16400 42 C 3 dxz Ryd( 3d) 0.00006 1.78986 43 C 3 dyz Ryd( 3d) 0.00119 2.19010 44 C 3 dx2y2 Ryd( 3d) 0.00038 1.87382 45 C 3 dz2 Ryd( 3d) 0.00109 2.10108 46 H 4 s Val( 1s) 0.74985 0.10200 47 H 4 s Ryd( 2s) 0.00094 0.65029 48 H 5 s Val( 1s) 0.76034 0.08357 49 H 5 s Ryd( 2s) 0.00098 0.65731 50 H 6 s Val( 1s) 0.75700 0.09543 51 H 6 s Ryd( 2s) 0.00133 0.66040 52 Cl 7 s Cor( 1s) 2.00000 -101.42764 53 Cl 7 s Cor( 2s) 2.00000 -9.53355 54 Cl 7 s Val( 3s) 1.87036 -0.70868 55 Cl 7 s Ryd( 4s) 0.00232 0.57425 56 Cl 7 s Ryd( 5s) 0.00000 4.26268 57 Cl 7 px Cor( 2p) 1.99999 -7.19933 58 Cl 7 px Val( 3p) 1.52228 -0.26323 59 Cl 7 px Ryd( 4p) 0.00242 0.48516 60 Cl 7 py Cor( 2p) 1.99999 -7.19655 61 Cl 7 py Val( 3p) 1.73129 -0.27836 62 Cl 7 py Ryd( 4p) 0.00198 0.51991 63 Cl 7 pz Cor( 2p) 2.00000 -7.19323 64 Cl 7 pz Val( 3p) 1.97632 -0.29380 65 Cl 7 pz Ryd( 4p) 0.00131 0.52698 66 Cl 7 dxy Ryd( 3d) 0.00350 1.09567 67 Cl 7 dxz Ryd( 3d) 0.00071 0.96534 68 Cl 7 dyz Ryd( 3d) 0.00050 0.93272 69 Cl 7 dx2y2 Ryd( 3d) 0.00133 1.00384 70 Cl 7 dz2 Ryd( 3d) 0.00125 0.97694 71 H 8 s Val( 1s) 0.74160 0.10681 72 H 8 s Ryd( 2s) 0.00237 0.60872 73 H 9 s Val( 1s) 0.74985 0.10200 74 H 9 s Ryd( 2s) 0.00094 0.65029 75 H 10 s Val( 1s) 0.75700 0.09543 76 H 10 s Ryd( 2s) 0.00133 0.66040 77 H 11 s Val( 1s) 0.76034 0.08357 78 H 11 s Ryd( 2s) 0.00098 0.65731 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69720 1.99999 4.68679 0.01042 6.69720 C 2 -0.20522 1.99999 4.18765 0.01758 6.20522 C 3 -0.69720 1.99999 4.68679 0.01042 6.69720 H 4 0.24921 0.00000 0.74985 0.00094 0.75079 H 5 0.23868 0.00000 0.76034 0.00098 0.76132 H 6 0.24167 0.00000 0.75700 0.00133 0.75833 Cl 7 -0.11554 9.99998 7.10025 0.01531 17.11554 H 8 0.25603 0.00000 0.74160 0.00237 0.74397 H 9 0.24921 0.00000 0.74985 0.00094 0.75079 H 10 0.24167 0.00000 0.75700 0.00133 0.75833 H 11 0.23868 0.00000 0.76034 0.00098 0.76132 ==================================================================== * Total * 0.00000 15.99996 25.93743 0.06261 42.00000 Natural Population --------------------------------------------------------- Core 15.99996 ( 99.9998% of 16) Valence 25.93743 ( 99.7593% of 26) Natural Minimal Basis 41.93739 ( 99.8509% of 42) Natural Rydberg Basis 0.06261 ( 0.1491% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.57)3p( 0.01) C 2 [core]2s( 1.05)2p( 3.14)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.11)2p( 3.57)3p( 0.01) H 4 1s( 0.75) H 5 1s( 0.76) H 6 1s( 0.76) Cl 7 [core]3s( 1.87)3p( 5.23)3d( 0.01)4p( 0.01) H 8 1s( 0.74) H 9 1s( 0.75) H 10 1s( 0.76) H 11 1s( 0.76) 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 41.81732 0.18268 8 10 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99996 (100.000% of 16) Valence Lewis 25.81736 ( 99.298% of 26) ================== ============================= Total Lewis 41.81732 ( 99.565% of 42) ----------------------------------------------------- Valence non-Lewis 0.14577 ( 0.347% of 42) Rydberg non-Lewis 0.03691 ( 0.088% of 42) ================== ============================= Total non-Lewis 0.18268 ( 0.435% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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. (1.99999) 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. (1.99999) 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)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 5. (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 6. (1.99999) 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 7. (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 8. (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 9. (1.99608) LP ( 1)Cl 7 s( 84.64%)p 0.18( 15.36%)d 0.00( 0.01%) 0.0000 0.0000 0.9199 0.0098 0.0000 0.0000 -0.3527 0.0083 0.0000 0.1704 -0.0076 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 -0.0028 0.0040 10. (1.98030) LP ( 2)Cl 7 s( 0.44%)p99.99( 99.54%)d 0.03( 0.01%) 0.0000 0.0000 0.0664 -0.0016 0.0003 0.0000 0.5688 0.0084 0.0000 0.8195 0.0118 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 0.0113 0.0012 11. (1.97697) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0136 0.0000 0.0101 -0.0067 0.0000 0.0000 12. (1.99059) BD ( 1) C 1- C 2 ( 48.72%) 0.6980* C 1 s( 28.27%)p 2.54( 71.67%)d 0.00( 0.06%) 0.0000 0.5315 -0.0124 -0.0037 -0.0121 0.0002 0.4707 0.0137 -0.7035 -0.0042 -0.0001 0.0000 -0.0198 -0.0063 0.0136 ( 51.28%) 0.7161* C 2 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.05%) 0.0000 0.5459 -0.0126 -0.0008 -0.0343 0.0050 -0.4477 0.0022 0.7067 0.0156 0.0014 -0.0021 -0.0176 -0.0061 0.0134 13. (1.98940) BD ( 1) C 1- H 9 ( 62.48%) 0.7904* C 1 s( 24.28%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 0.4928 0.0013 0.0010 -0.0058 -0.0017 0.5037 -0.0157 0.7087 0.0030 -0.0001 0.0004 0.0242 -0.0099 0.0128 ( 37.52%) 0.6126* H 9 s(100.00%) 1.0000 0.0007 14. (1.99016) BD ( 1) C 1- H 10 ( 62.21%) 0.7888* C 1 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 0.4892 0.0039 0.0011 -0.6938 0.0061 -0.5266 -0.0019 0.0287 0.0173 0.0243 0.0011 -0.0002 0.0073 -0.0145 ( 37.79%) 0.6147* H 10 s(100.00%) 1.0000 0.0018 15. (1.97854) BD ( 1) C 1- H 11 ( 61.85%) 0.7864* C 1 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 0.4849 0.0037 0.0011 0.7192 -0.0055 -0.4960 -0.0046 0.0214 0.0162 -0.0240 -0.0021 0.0002 0.0108 -0.0145 ( 38.15%) 0.6177* H 11 s(100.00%) 1.0000 0.0012 16. (1.99059) BD ( 1) C 2- C 3 ( 51.28%) 0.7161* C 2 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.05%) 0.0000 0.5459 -0.0126 -0.0008 -0.0343 0.0050 -0.4477 0.0022 -0.7067 -0.0156 0.0014 0.0021 0.0176 -0.0061 0.0134 ( 48.72%) 0.6980* C 3 s( 28.27%)p 2.54( 71.67%)d 0.00( 0.06%) 0.0000 0.5315 -0.0124 -0.0037 -0.0121 0.0002 0.4707 0.0137 0.7035 0.0042 -0.0001 0.0000 0.0198 -0.0063 0.0136 17. (1.98528) BD ( 1) C 2-Cl 7 ( 42.63%) 0.6529* C 2 s( 15.29%)p 5.53( 84.50%)d 0.01( 0.20%) 0.0000 0.3906 0.0190 0.0028 -0.7491 0.0201 0.5324 0.0026 0.0000 0.0000 -0.0383 0.0000 0.0000 0.0116 -0.0211 ( 57.37%) 0.7574*Cl 7 s( 15.06%)p 5.61( 84.53%)d 0.03( 0.41%) 0.0000 0.0000 0.3859 -0.0417 -0.0001 0.0000 0.7394 -0.0387 0.0000 -0.5444 0.0266 0.0000 0.0000 0.0000 -0.0530 0.0000 0.0000 0.0158 -0.0319 18. (1.98133) BD ( 1) C 2- H 8 ( 63.28%) 0.7955* C 2 s( 25.15%)p 2.97( 74.75%)d 0.00( 0.10%) 0.0000 0.5014 0.0106 -0.0002 0.6586 -0.0097 0.5600 0.0012 0.0000 0.0000 0.0271 0.0000 0.0000 0.0035 -0.0147 ( 36.72%) 0.6060* H 8 s(100.00%) 1.0000 0.0057 19. (1.98940) BD ( 1) C 3- H 4 ( 62.48%) 0.7904* C 3 s( 24.28%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 0.4928 0.0013 0.0010 -0.0058 -0.0017 0.5037 -0.0157 -0.7087 -0.0030 -0.0001 -0.0004 -0.0242 -0.0099 0.0128 ( 37.52%) 0.6126* H 4 s(100.00%) 1.0000 0.0007 20. (1.97854) BD ( 1) C 3- H 5 ( 61.85%) 0.7864* C 3 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 0.4849 0.0037 0.0011 0.7192 -0.0055 -0.4960 -0.0046 -0.0214 -0.0162 -0.0240 0.0021 -0.0002 0.0108 -0.0145 ( 38.15%) 0.6177* H 5 s(100.00%) 1.0000 0.0012 21. (1.99016) BD ( 1) C 3- H 6 ( 62.21%) 0.7888* C 3 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 0.4892 0.0039 0.0011 -0.6938 0.0061 -0.5266 -0.0019 -0.0287 -0.0173 0.0243 -0.0011 0.0002 0.0073 -0.0145 ( 37.79%) 0.6147* H 6 s(100.00%) 1.0000 0.0018 ---------------- non-Lewis ---------------------------------------------------- 22. (0.01791) BD*( 1) C 1- C 2 ( 51.28%) 0.7161* C 1 s( 28.27%)p 2.54( 71.67%)d 0.00( 0.06%) 0.0000 -0.5315 0.0124 0.0037 0.0121 -0.0002 -0.4707 -0.0137 0.7035 0.0042 0.0001 0.0000 0.0198 0.0063 -0.0136 ( 48.72%) -0.6980* C 2 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.05%) 0.0000 -0.5459 0.0126 0.0008 0.0343 -0.0050 0.4477 -0.0022 -0.7067 -0.0156 -0.0014 0.0021 0.0176 0.0061 -0.0134 23. (0.00536) BD*( 1) C 1- H 9 ( 37.52%) 0.6126* C 1 s( 24.28%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 -0.4928 -0.0013 -0.0010 0.0058 0.0017 -0.5037 0.0157 -0.7087 -0.0030 0.0001 -0.0004 -0.0242 0.0099 -0.0128 ( 62.48%) -0.7904* H 9 s(100.00%) -1.0000 -0.0007 24. (0.00799) BD*( 1) C 1- H 10 ( 37.79%) 0.6147* C 1 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 -0.4892 -0.0039 -0.0011 0.6938 -0.0061 0.5266 0.0019 -0.0287 -0.0173 -0.0243 -0.0011 0.0002 -0.0073 0.0145 ( 62.21%) -0.7888* H 10 s(100.00%) -1.0000 -0.0018 25. (0.00881) BD*( 1) C 1- H 11 ( 38.15%) 0.6177* C 1 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 -0.4849 -0.0037 -0.0011 -0.7192 0.0055 0.4960 0.0046 -0.0214 -0.0162 0.0240 0.0021 -0.0002 -0.0108 0.0145 ( 61.85%) -0.7864* H 11 s(100.00%) -1.0000 -0.0012 26. (0.01791) BD*( 1) C 2- C 3 ( 48.72%) 0.6980* C 2 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.05%) 0.0000 0.5459 -0.0126 -0.0008 -0.0343 0.0050 -0.4477 0.0022 -0.7067 -0.0156 0.0014 0.0021 0.0176 -0.0061 0.0134 ( 51.28%) -0.7161* C 3 s( 28.27%)p 2.54( 71.67%)d 0.00( 0.06%) 0.0000 0.5315 -0.0124 -0.0037 -0.0121 0.0002 0.4707 0.0137 0.7035 0.0042 -0.0001 0.0000 0.0198 -0.0063 0.0136 27. (0.04349) BD*( 1) C 2-Cl 7 ( 57.37%) 0.7574* C 2 s( 15.29%)p 5.53( 84.50%)d 0.01( 0.20%) 0.0000 0.3906 0.0190 0.0028 -0.7491 0.0201 0.5324 0.0026 0.0000 0.0000 -0.0383 0.0000 0.0000 0.0116 -0.0211 ( 42.63%) -0.6529*Cl 7 s( 15.06%)p 5.61( 84.53%)d 0.03( 0.41%) 0.0000 0.0000 0.3859 -0.0417 -0.0001 0.0000 0.7394 -0.0387 0.0000 -0.5444 0.0266 0.0000 0.0000 0.0000 -0.0530 0.0000 0.0000 0.0158 -0.0319 28. (0.02212) BD*( 1) C 2- H 8 ( 36.72%) 0.6060* C 2 s( 25.15%)p 2.97( 74.75%)d 0.00( 0.10%) 0.0000 -0.5014 -0.0106 0.0002 -0.6586 0.0097 -0.5600 -0.0012 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.0035 0.0147 ( 63.28%) -0.7955* H 8 s(100.00%) -1.0000 -0.0057 29. (0.00536) BD*( 1) C 3- H 4 ( 37.52%) 0.6126* C 3 s( 24.28%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 -0.4928 -0.0013 -0.0010 0.0058 0.0017 -0.5037 0.0157 0.7087 0.0030 0.0001 0.0004 0.0242 0.0099 -0.0128 ( 62.48%) -0.7904* H 4 s(100.00%) -1.0000 -0.0007 30. (0.00881) BD*( 1) C 3- H 5 ( 38.15%) 0.6177* C 3 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 -0.4849 -0.0037 -0.0011 -0.7192 0.0055 0.4960 0.0046 0.0214 0.0162 0.0240 -0.0021 0.0002 -0.0108 0.0145 ( 61.85%) -0.7864* H 5 s(100.00%) -1.0000 -0.0012 31. (0.00799) BD*( 1) C 3- H 6 ( 37.79%) 0.6147* C 3 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 -0.4892 -0.0039 -0.0011 0.6938 -0.0061 0.5266 0.0019 0.0287 0.0173 -0.0243 0.0011 -0.0002 -0.0073 0.0145 ( 62.21%) -0.7888* H 6 s(100.00%) -1.0000 -0.0018 32. (0.00247) RY ( 1) C 1 s( 1.89%)p48.26( 91.25%)d 3.63( 6.86%) 0.0000 -0.0065 0.1370 -0.0092 0.0034 0.0052 0.0161 0.7313 0.0146 0.6142 0.0498 -0.0156 -0.1479 -0.0444 -0.2050 33. (0.00203) RY ( 2) C 1 s( 2.43%)p38.04( 92.29%)d 2.18( 5.28%) 0.0000 -0.0016 0.1557 0.0027 0.0137 0.9405 0.0059 -0.1588 -0.0034 0.1139 0.1934 -0.1184 -0.0309 0.0056 -0.0198 34. (0.00044) RY ( 3) C 1 s( 69.18%)p 0.20( 13.76%)d 0.25( 17.06%) 0.0000 -0.0017 0.8239 -0.1145 0.0028 -0.2275 0.0000 -0.2270 -0.0117 0.1848 0.1436 -0.0576 -0.0560 -0.0239 0.3781 35. (0.00012) RY ( 4) C 1 s( 7.70%)p 0.97( 7.45%)d11.01( 84.85%) 0.0000 -0.0020 0.2519 -0.1166 -0.0248 0.0828 0.0174 -0.2302 -0.0032 0.1173 -0.7410 0.3073 -0.1435 0.1064 -0.4161 36. (0.00009) RY ( 5) C 1 s( 11.95%)p 6.33( 75.68%)d 1.03( 12.37%) 37. (0.00002) RY ( 6) C 1 s( 4.13%)p 2.86( 11.80%)d20.36( 84.07%) 38. (0.00001) RY ( 7) C 1 s( 5.76%)p 0.44( 2.54%)d15.93( 91.70%) 39. (0.00000) RY ( 8) C 1 s( 4.79%)p 0.03( 0.16%)d19.83( 95.05%) 40. (0.00000) RY ( 9) C 1 s( 0.14%)p 6.41( 0.90%)d99.99( 98.96%) 41. (0.00000) RY (10) C 1 s( 92.03%)p 0.05( 4.49%)d 0.04( 3.48%) 42. (0.00404) RY ( 1) C 2 s( 0.00%)p 1.00( 89.18%)d 0.12( 10.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0253 0.9440 0.0000 0.2523 -0.2111 0.0000 0.0000 43. (0.00367) RY ( 2) C 2 s( 0.87%)p99.99( 87.50%)d13.40( 11.63%) 0.0000 0.0018 0.0903 -0.0229 0.0101 0.2124 -0.0027 -0.9109 0.0000 0.0000 -0.1566 0.0000 0.0000 -0.2869 -0.0974 44. (0.00312) RY ( 3) C 2 s( 3.27%)p25.39( 82.96%)d 4.21( 13.77%) 0.0000 -0.0080 0.1802 0.0119 0.0356 0.8872 -0.0120 0.2026 0.0000 0.0000 -0.2826 0.0000 0.0000 0.2376 -0.0370 45. (0.00081) RY ( 4) C 2 s( 36.34%)p 0.04( 1.38%)d 1.71( 62.28%) 0.0000 0.0010 0.5974 -0.0806 -0.0176 -0.0420 -0.0321 -0.1035 0.0000 0.0000 0.5318 0.0000 0.0000 0.3579 -0.4604 46. (0.00055) RY ( 5) C 2 s( 0.87%)p 8.01( 6.96%)d99.99( 92.18%) 0.0000 0.0003 -0.0304 0.0881 0.0243 -0.2058 -0.0259 0.1611 0.0000 0.0000 -0.5387 0.0000 0.0000 -0.1184 -0.7858 47. (0.00038) RY ( 6) C 2 s( 0.00%)p 1.00( 10.68%)d 8.36( 89.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.3268 0.0000 0.7948 -0.5113 0.0000 0.0000 48. (0.00023) RY ( 7) C 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0393 0.0000 0.5520 0.8327 0.0000 0.0000 49. (0.00005) RY ( 8) C 2 s( 54.00%)p 0.14( 7.32%)d 0.72( 38.68%) 50. (0.00000) RY ( 9) C 2 s( 42.19%)p 0.22( 9.47%)d 1.15( 48.34%) 51. (0.00000) RY (10) C 2 s( 62.40%)p 0.08( 4.82%)d 0.53( 32.78%) 52. (0.00247) RY ( 1) C 3 s( 1.89%)p48.26( 91.25%)d 3.63( 6.86%) 0.0000 -0.0065 0.1370 -0.0092 0.0034 0.0052 0.0161 0.7313 -0.0146 -0.6142 0.0498 0.0156 0.1479 -0.0444 -0.2050 53. (0.00203) RY ( 2) C 3 s( 2.43%)p38.04( 92.29%)d 2.18( 5.28%) 0.0000 -0.0016 0.1557 0.0027 0.0137 0.9405 0.0059 -0.1588 0.0034 -0.1139 0.1934 0.1184 0.0309 0.0056 -0.0198 54. (0.00044) RY ( 3) C 3 s( 69.18%)p 0.20( 13.76%)d 0.25( 17.06%) 0.0000 -0.0017 0.8239 -0.1145 0.0028 -0.2275 0.0000 -0.2270 0.0117 -0.1848 0.1436 0.0576 0.0560 -0.0239 0.3781 55. (0.00012) RY ( 4) C 3 s( 7.70%)p 0.97( 7.45%)d11.01( 84.85%) 0.0000 -0.0020 0.2519 -0.1166 -0.0248 0.0828 0.0174 -0.2302 0.0032 -0.1173 -0.7410 -0.3073 0.1435 0.1064 -0.4161 56. (0.00009) RY ( 5) C 3 s( 11.95%)p 6.33( 75.68%)d 1.03( 12.37%) 57. (0.00002) RY ( 6) C 3 s( 4.13%)p 2.86( 11.80%)d20.36( 84.07%) 58. (0.00001) RY ( 7) C 3 s( 5.76%)p 0.44( 2.54%)d15.93( 91.70%) 59. (0.00000) RY ( 8) C 3 s( 4.79%)p 0.03( 0.16%)d19.83( 95.05%) 60. (0.00000) RY ( 9) C 3 s( 0.14%)p 6.41( 0.90%)d99.99( 98.96%) 61. (0.00000) RY (10) C 3 s( 92.03%)p 0.05( 4.49%)d 0.04( 3.48%) 62. (0.00094) RY ( 1) H 4 s(100.00%) -0.0007 1.0000 63. (0.00098) RY ( 1) H 5 s(100.00%) -0.0012 1.0000 64. (0.00134) RY ( 1) H 6 s(100.00%) -0.0018 1.0000 65. (0.00190) RY ( 1)Cl 7 s( 1.41%)p36.21( 51.17%)d33.55( 47.41%) 0.0000 0.0000 0.0027 0.1188 -0.0035 0.0000 0.0137 -0.3180 0.0000 -0.0069 -0.6406 0.0000 0.0000 0.0000 0.3071 0.0000 0.0000 0.6150 -0.0403 66. (0.00184) RY ( 2)Cl 7 s( 0.00%)p 1.00( 51.17%)d 0.95( 48.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.7153 0.0000 -0.5203 0.4665 0.0000 0.0000 67. (0.00090) RY ( 3)Cl 7 s( 26.68%)p 2.03( 54.23%)d 0.72( 19.09%) 0.0000 0.0000 0.0167 0.5158 -0.0226 0.0000 0.0672 0.6522 0.0000 -0.0472 -0.3321 0.0000 0.0000 0.0000 0.2982 0.0000 0.0000 -0.2461 0.2034 68. (0.00004) RY ( 4)Cl 7 s( 0.74%)p15.11( 11.13%)d99.99( 88.13%) 69. (0.00003) RY ( 5)Cl 7 s( 1.15%)p 8.18( 9.43%)d77.56( 89.42%) 70. (0.00002) RY ( 6)Cl 7 s( 0.00%)p 1.00( 1.34%)d73.88( 98.66%) 71. (0.00001) RY ( 7)Cl 7 s( 65.63%)p 0.42( 27.73%)d 0.10( 6.64%) 72. (0.00000) RY ( 8)Cl 7 s( 0.00%)p 1.00( 47.51%)d 1.10( 52.49%) 73. (0.00000) RY ( 9)Cl 7 s( 85.37%)p 0.08( 6.73%)d 0.09( 7.90%) 74. (0.00000) RY (10)Cl 7 s( 18.87%)p 2.13( 40.14%)d 2.17( 40.99%) 75. (0.00239) RY ( 1) H 8 s(100.00%) -0.0057 1.0000 76. (0.00094) RY ( 1) H 9 s(100.00%) -0.0007 1.0000 77. (0.00134) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 78. (0.00098) RY ( 1) H 11 s(100.00%) -0.0012 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 =============================================================================== 10. LP ( 2)Cl 7 -- -- 90.0 53.7 -- -- -- -- 11. LP ( 3)Cl 7 -- -- 1.4 327.9 -- -- -- -- 12. BD ( 1) C 1- C 2 146.8 90.0 145.7 91.0 1.2 32.2 266.5 2.1 16. BD ( 1) C 2- C 3 146.8 270.0 147.8 266.5 2.1 34.3 91.0 1.2 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 9. LP ( 1)Cl 7 43. RY ( 2) C 2 0.72 1.46 0.029 9. LP ( 1)Cl 7 44. RY ( 3) C 2 0.62 1.67 0.029 10. LP ( 2)Cl 7 22. BD*( 1) C 1- C 2 0.91 0.67 0.022 10. LP ( 2)Cl 7 26. BD*( 1) C 2- C 3 0.91 0.67 0.022 10. LP ( 2)Cl 7 28. BD*( 1) C 2- H 8 2.82 0.76 0.041 10. LP ( 2)Cl 7 43. RY ( 2) C 2 0.82 1.09 0.027 11. LP ( 3)Cl 7 22. BD*( 1) C 1- C 2 2.31 0.66 0.035 11. LP ( 3)Cl 7 25. BD*( 1) C 1- H 11 0.79 0.73 0.021 11. LP ( 3)Cl 7 26. BD*( 1) C 2- C 3 2.31 0.66 0.035 11. LP ( 3)Cl 7 30. BD*( 1) C 3- H 5 0.79 0.73 0.021 11. LP ( 3)Cl 7 42. RY ( 1) C 2 0.88 1.05 0.027 12. BD ( 1) C 1- C 2 29. BD*( 1) C 3- H 4 1.45 1.01 0.034 12. BD ( 1) C 1- C 2 52. RY ( 1) C 3 1.27 1.38 0.037 13. BD ( 1) C 1- H 9 26. BD*( 1) C 2- C 3 2.96 0.84 0.045 13. BD ( 1) C 1- H 9 43. RY ( 2) C 2 0.52 1.26 0.023 14. BD ( 1) C 1- H 10 28. BD*( 1) C 2- H 8 2.47 0.94 0.043 15. BD ( 1) C 1- H 11 27. BD*( 1) C 2-Cl 7 5.35 0.57 0.050 16. BD ( 1) C 2- C 3 23. BD*( 1) C 1- H 9 1.45 1.01 0.034 16. BD ( 1) C 2- C 3 32. RY ( 1) C 1 1.27 1.38 0.037 17. BD ( 1) C 2-Cl 7 25. BD*( 1) C 1- H 11 2.06 0.98 0.040 17. BD ( 1) C 2-Cl 7 30. BD*( 1) C 3- H 5 2.06 0.98 0.040 17. BD ( 1) C 2-Cl 7 33. RY ( 2) C 1 0.93 1.30 0.031 17. BD ( 1) C 2-Cl 7 53. RY ( 2) C 3 0.93 1.30 0.031 18. BD ( 1) C 2- H 8 24. BD*( 1) C 1- H 10 2.53 0.95 0.044 18. BD ( 1) C 2- H 8 31. BD*( 1) C 3- H 6 2.53 0.95 0.044 18. BD ( 1) C 2- H 8 65. RY ( 1)Cl 7 0.67 1.16 0.025 19. BD ( 1) C 3- H 4 22. BD*( 1) C 1- C 2 2.96 0.84 0.045 19. BD ( 1) C 3- H 4 43. RY ( 2) C 2 0.52 1.26 0.023 20. BD ( 1) C 3- H 5 27. BD*( 1) C 2-Cl 7 5.35 0.57 0.050 21. BD ( 1) C 3- H 6 28. BD*( 1) C 2- H 8 2.47 0.94 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H7Cl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19125 2. CR ( 1) C 2 1.99999 -10.25409 3. CR ( 1) C 3 1.99999 -10.19125 4. CR ( 1)Cl 7 2.00000 -101.42764 5. CR ( 2)Cl 7 2.00000 -9.53355 6. CR ( 3)Cl 7 1.99999 -7.19933 7. CR ( 4)Cl 7 1.99999 -7.19655 8. CR ( 5)Cl 7 2.00000 -7.19323 9. LP ( 1)Cl 7 1.99608 -0.67366 43(v),44(v) 10. LP ( 2)Cl 7 1.98030 -0.29685 28(v),22(v),26(v),43(v) 11. LP ( 3)Cl 7 1.97697 -0.29389 22(v),26(v),42(v),25(r) 30(r) 12. BD ( 1) C 1- C 2 1.99059 -0.55046 29(v),52(v) 13. BD ( 1) C 1- H 9 1.98940 -0.47454 26(v),43(v) 14. BD ( 1) C 1- H 10 1.99016 -0.47423 28(v) 15. BD ( 1) C 1- H 11 1.97854 -0.47656 27(v) 16. BD ( 1) C 2- C 3 1.99059 -0.55046 23(v),32(v) 17. BD ( 1) C 2-Cl 7 1.98528 -0.54503 25(v),30(v),33(v),53(v) 18. BD ( 1) C 2- H 8 1.98133 -0.49826 24(v),31(v),65(v) 19. BD ( 1) C 3- H 4 1.98940 -0.47454 22(v),43(v) 20. BD ( 1) C 3- H 5 1.97854 -0.47656 27(v) 21. BD ( 1) C 3- H 6 1.99016 -0.47423 28(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.01791 0.37037 23. BD*( 1) C 1- H 9 0.00536 0.45499 24. BD*( 1) C 1- H 10 0.00799 0.44712 25. BD*( 1) C 1- H 11 0.00881 0.43673 26. BD*( 1) C 2- C 3 0.01791 0.37037 27. BD*( 1) C 2-Cl 7 0.04349 0.09831 28. BD*( 1) C 2- H 8 0.02212 0.46234 29. BD*( 1) C 3- H 4 0.00536 0.45499 30. BD*( 1) C 3- H 5 0.00881 0.43673 31. BD*( 1) C 3- H 6 0.00799 0.44712 32. RY ( 1) C 1 0.00247 0.82879 33. RY ( 2) C 1 0.00203 0.75628 34. RY ( 3) C 1 0.00044 1.43964 35. RY ( 4) C 1 0.00012 1.97598 36. RY ( 5) C 1 0.00009 0.96412 37. RY ( 6) C 1 0.00002 1.94250 38. RY ( 7) C 1 0.00001 1.96671 39. RY ( 8) C 1 0.00000 2.11924 40. RY ( 9) C 1 0.00000 1.84434 41. RY (10) C 1 0.00000 3.59594 42. RY ( 1) C 2 0.00404 0.75592 43. RY ( 2) C 2 0.00367 0.79003 44. RY ( 3) C 2 0.00312 0.99447 45. RY ( 4) C 2 0.00081 1.82975 46. RY ( 5) C 2 0.00055 1.89734 47. RY ( 6) C 2 0.00038 1.82099 48. RY ( 7) C 2 0.00023 2.11618 49. RY ( 8) C 2 0.00005 2.83549 50. RY ( 9) C 2 0.00000 2.78898 51. RY (10) C 2 0.00000 1.86879 52. RY ( 1) C 3 0.00247 0.82879 53. RY ( 2) C 3 0.00203 0.75628 54. RY ( 3) C 3 0.00044 1.43964 55. RY ( 4) C 3 0.00012 1.97598 56. RY ( 5) C 3 0.00009 0.96412 57. RY ( 6) C 3 0.00002 1.94250 58. RY ( 7) C 3 0.00001 1.96671 59. RY ( 8) C 3 0.00000 2.11924 60. RY ( 9) C 3 0.00000 1.84434 61. RY (10) C 3 0.00000 3.59594 62. RY ( 1) H 4 0.00094 0.64986 63. RY ( 1) H 5 0.00098 0.65661 64. RY ( 1) H 6 0.00134 0.65936 65. RY ( 1)Cl 7 0.00190 0.66525 66. RY ( 2)Cl 7 0.00184 0.67169 67. RY ( 3)Cl 7 0.00090 0.53976 68. RY ( 4)Cl 7 0.00004 1.06395 69. RY ( 5)Cl 7 0.00003 1.03418 70. RY ( 6)Cl 7 0.00002 0.90951 71. RY ( 7)Cl 7 0.00001 0.56040 72. RY ( 8)Cl 7 0.00000 0.84394 73. RY ( 9)Cl 7 0.00000 3.76732 74. RY (10)Cl 7 0.00000 1.27388 75. RY ( 1) H 8 0.00239 0.60534 76. RY ( 1) H 9 0.00094 0.64986 77. RY ( 1) H 10 0.00134 0.65936 78. RY ( 1) H 11 0.00098 0.65661 ------------------------------- Total Lewis 41.81732 ( 99.5651%) Valence non-Lewis 0.14577 ( 0.3471%) Rydberg non-Lewis 0.03691 ( 0.0879%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 7 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs 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 0.04852682 1 1 0 15 0 1.000 1.000 2 13/15 0.04690211 13 21 0 0 0 0.071 0.051 QPNRT(13/15): D(0)=0.04852682; D(w)=0.04690211; dbmax=0.071; dbrms=0.051 Timing(sec): search=0.12; Gram matrix=0.01; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 1 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 7. Cl 0 1 0 0 0 0 3 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 80.09 2 2.31 C 2- C 3, ( C 2-Cl 7), ( C 3- H 5), Cl 7 3 2.31 C 1- C 2, ( C 1- H 11), ( C 2-Cl 7), Cl 7 4 1.77 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 10 5 1.77 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 6 6 1.74 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 7 1.74 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 8 1.64 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 8 9 1.64 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 8 10 1.25 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 11 1.25 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 12 1.24 C 2- C 3, ( C 2-Cl 7), ( C 3- H 5), H 5 13 1.24 C 1- C 2, ( C 1- H 11), ( C 2-Cl 7), H 11 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0174 1.0696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9700 c --- 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7279 i --- 0.0774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2421 2. C t 1.0696 0.0000 1.0696 0.0000 0.0000 0.0000 0.9290 0.9319 0.0000 c 0.9922 --- 0.9922 0.0000 0.0000 0.0000 0.7923 0.6843 0.0000 i 0.0774 --- 0.0774 0.0000 0.0000 0.0000 0.1368 0.2475 0.0000 3. C t 0.0000 1.0696 0.0174 0.9700 0.9645 0.9659 0.0000 0.0000 0.0000 c 0.0000 0.9922 --- 0.7279 0.7360 0.7300 0.0000 0.0000 0.0000 i 0.0000 0.0774 --- 0.2421 0.2285 0.2360 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9700 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7279 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2421 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9645 0.0000 0.0124 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7360 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2285 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9659 0.0000 0.0000 0.0177 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7300 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2360 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. Cl t 0.0000 0.9290 0.0000 0.0000 0.0000 0.0000 3.0461 0.0000 0.0000 c 0.0000 0.7923 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.1368 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.0000 c 0.0000 0.6843 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2475 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 c 0.7279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9659 0.9645 c 0.7300 0.7360 i 0.2360 0.2285 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. Cl t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0177 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0124 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9700 3.1861 0.7840 7.9749 2. C 4.0000 3.4609 0.5391 8.0000 3. C 3.9700 3.1861 0.7840 7.9749 4. H 0.9700 0.7279 0.2421 1.9651 5. H 0.9645 0.7360 0.2285 1.9539 6. H 0.9659 0.7300 0.2360 1.9672 7. Cl 0.9290 0.7923 0.1368 7.9502 8. H 0.9319 0.6843 0.2475 1.9293 9. H 0.9700 0.7279 0.2421 1.9651 10. H 0.9659 0.7300 0.2360 1.9672 11. H 0.9645 0.7360 0.2285 1.9539 $NRTSTR STR ! Wgt=80.09%; rhoNL=0.18268; D(0)=0.04853 LONE 7 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=2.31%; rhoNL=1.70586; D(0)=0.14793 LONE 7 4 END BOND S 1 2 S 1 9 S 1 10 S 1 11 D 2 3 S 2 8 S 3 4 S 3 6 END END STR ! Wgt=2.31%; rhoNL=1.70586; D(0)=0.14793 LONE 7 4 END BOND D 1 2 S 1 9 S 1 10 S 2 3 S 2 8 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.77%; rhoNL=2.04335; D(0)=0.16189 LONE 7 3 10 1 END BOND D 1 2 S 1 9 S 1 11 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.77%; rhoNL=2.04335; D(0)=0.16189 LONE 6 1 7 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 D 2 3 S 2 7 S 3 4 S 3 5 END END STR ! Wgt=1.74%; rhoNL=1.90470; D(0)=0.15631 LONE 3 1 7 3 END BOND D 1 2 S 1 10 S 1 11 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.74%; rhoNL=1.90470; D(0)=0.15631 LONE 1 1 7 3 END BOND S 1 9 S 1 10 S 1 11 D 2 3 S 2 7 S 2 8 S 3 5 S 3 6 END END STR ! Wgt=1.64%; rhoNL=2.05874; D(0)=0.16250 LONE 7 3 8 1 END BOND S 1 2 S 1 9 S 1 10 S 1 11 D 2 3 S 2 7 S 3 4 S 3 5 END END STR ! Wgt=1.64%; rhoNL=2.05874; D(0)=0.16250 LONE 7 3 8 1 END BOND D 1 2 S 1 9 S 1 11 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.25%; rhoNL=2.13197; D(0)=0.16537 LONE 7 3 9 1 END BOND D 1 2 S 1 10 S 1 11 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.25%; rhoNL=2.13197; D(0)=0.16537 LONE 4 1 7 3 END BOND S 1 9 S 1 10 S 1 11 D 2 3 S 2 7 S 2 8 S 3 5 S 3 6 END END STR ! Wgt=1.24%; rhoNL=2.10301; D(0)=0.16424 LONE 5 1 7 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 D 2 3 S 2 8 S 3 4 S 3 6 END END STR ! Wgt=1.24%; rhoNL=2.10301; D(0)=0.16424 LONE 7 3 11 1 END BOND D 1 2 S 1 9 S 1 10 S 2 3 S 2 8 S 3 4 S 3 5 S 3 6 END END $END NBO analysis completed in 0.45 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 51932412 words (396.21 MB) Maximum scratch memory used by G16NBO was 17906 words (0.14 MB) Opening RunExU unformatted file "/scratch/webmo-13362/535872/Gau-3316.EUF" Read unf file /scratch/webmo-13362/535872/Gau-3316.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H7Cl isopropyl chloride NAtoms= 11 NBasis= 78 NBsUse= 78 ICharg= 0 Multip= 1 NE= 42 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= 11 LenBuf= 4000 NRI=1 N= 11 Recovered energy= -578.743604371 dipole= 0.715040507109 -0.600299690730 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C3H7Cl1\BESSELMAN\21-Oct-2020 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C3H7Cl isopropyl chloride\\0,1\C\C,1,1.522736232\C,2,1.522736232,1,1 13.6539845\H,3,1.093455297,2,111.3628399,1,179.5142052,0\H,3,1.0974156 78,2,109.3435754,1,-60.74866585,0\H,3,1.094873595,2,110.8695011,1,58.6 1315319,0\Cl,2,1.84187599,1,109.1355173,3,122.0581448,0\H,2,1.09297675 ,1,110.3009711,3,-124.4644465,0\H,1,1.093455297,2,111.3628399,3,-179.5 142052,0\H,1,1.094873595,2,110.8695011,3,-58.61315319,0\H,1,1.09741567 8,2,109.3435754,3,60.74866585,0\\Version=ES64L-G16RevC.01\State=1-A'\H F=-578.7436044\RMSD=2.509e-09\Dipole=0.5024642,-0.7150405,-0.3284654\Q uadrupole=-0.2513714,0.10748,0.1438913,0.468591,0.451201,-0.3063222\PG =CS [SG(C1H1Cl1),X(C2H6)]\\@ The archive entry for this job was punched. CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 38.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:35:28 2020.