Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535871/Gau-20765.inp" -scrdir="/scratch/webmo-13362/535871/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20766. 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 propyl chloride ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Cl 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 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 1.53405 B2 1.52284 B3 1.82049 B4 1.0926 B5 1.0926 B6 1.09626 B7 1.09626 B8 1.09513 B9 1.09661 B10 1.09661 A1 111.30484 A2 111.87732 A3 111.76934 A4 111.76934 A5 110.16403 A6 110.16403 A7 110.62037 A8 111.49043 A9 111.49043 D1 180. D2 -61.08717 D3 61.08717 D4 121.23056 D5 -121.23056 D6 180. D7 -60.24343 D8 60.24343 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 1.534055 3 6 0 1.418766 0.000000 2.087347 4 17 0 1.436956 0.000000 3.907748 5 1 0 1.974528 -0.888206 1.777523 6 1 0 1.974528 0.888206 1.777523 7 1 0 -0.533555 0.879944 1.911945 8 1 0 -0.533555 -0.879944 1.911945 9 1 0 -1.024973 0.000000 -0.385678 10 1 0 0.506426 0.885826 -0.401738 11 1 0 0.506426 -0.885826 -0.401738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534055 0.000000 3 C 2.523869 1.522836 0.000000 4 Cl 4.163572 2.774754 1.820492 0.000000 5 H 2.801296 2.178749 1.092599 2.369757 0.000000 6 H 2.801296 2.178749 1.092599 2.369757 1.776412 7 H 2.171294 1.096259 2.148633 2.939463 3.071629 8 H 2.171294 1.096259 2.148633 2.939463 2.511696 9 H 1.095134 2.176223 3.476739 4.949202 3.803335 10 H 1.096608 2.188252 2.795102 4.496914 3.170440 11 H 1.096608 2.188252 2.795102 4.496914 2.627643 6 7 8 9 10 6 H 0.000000 7 H 2.511696 0.000000 8 H 3.071629 1.759888 0.000000 9 H 3.803335 2.508957 2.508957 0.000000 10 H 2.627643 2.536676 3.090733 1.769217 0.000000 11 H 3.170440 3.090733 2.536676 1.769217 1.771652 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 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 2.393321 -0.213148 0.000000 2 6 0 0.916463 -0.628136 0.000000 3 6 0 0.000000 0.588057 0.000000 4 17 0 -1.757448 0.113119 -0.000000 5 1 0 0.147929 1.206910 0.888206 6 1 0 0.147929 1.206910 -0.888206 7 1 0 0.696998 -1.244023 -0.879944 8 1 0 0.696998 -1.244023 0.879944 9 1 0 3.041892 -1.095573 0.000000 10 1 0 2.643083 0.383073 -0.885826 11 1 0 2.643083 0.383073 0.885826 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8620245 2.3303164 2.2268525 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 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 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 **** 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 55 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 23 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 157.4333024762 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 5.65D-03 NBF= 55 23 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 55 23 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=15577915. 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) = -578.740163795 A.U. after 13 cycles NFock= 13 Conv=0.13D-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 -- -101.52734 -10.24535 -10.19875 -10.18928 -9.44384 Alpha occ. eigenvalues -- -7.20770 -7.19803 -7.19794 -0.85104 -0.77541 Alpha occ. eigenvalues -- -0.67312 -0.60145 -0.48688 -0.44390 -0.42574 Alpha occ. eigenvalues -- -0.41531 -0.36726 -0.36058 -0.35044 -0.29056 Alpha occ. eigenvalues -- -0.29044 Alpha virt. eigenvalues -- 0.02676 0.09388 0.12477 0.12794 0.14615 Alpha virt. eigenvalues -- 0.17013 0.17274 0.18292 0.21438 0.23406 Alpha virt. eigenvalues -- 0.40179 0.43964 0.46560 0.46961 0.51071 Alpha virt. eigenvalues -- 0.51628 0.53037 0.57824 0.58693 0.64911 Alpha virt. eigenvalues -- 0.68961 0.71015 0.79261 0.84314 0.86131 Alpha virt. eigenvalues -- 0.86718 0.89452 0.89638 0.90387 0.91500 Alpha virt. eigenvalues -- 0.92926 0.96007 1.00232 1.00830 1.10175 Alpha virt. eigenvalues -- 1.15142 1.37800 1.46291 1.50636 1.59702 Alpha virt. eigenvalues -- 1.73327 1.87384 1.90614 1.94648 2.00676 Alpha virt. eigenvalues -- 2.05580 2.19290 2.20947 2.31371 2.36644 Alpha virt. eigenvalues -- 2.38517 2.55073 2.66635 4.08862 4.22160 Alpha virt. eigenvalues -- 4.30981 4.44609 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52734 -10.24535 -10.19875 -10.18928 -9.44384 1 1 C 1S -0.00000 -0.00008 0.01088 0.99287 -0.00004 2 2S -0.00000 -0.00018 0.00028 0.04995 -0.00019 3 2PX 0.00000 0.00010 0.00007 -0.00007 -0.00005 4 2PY 0.00000 -0.00006 0.00008 0.00005 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00001 0.00042 0.00479 -0.01706 0.00173 7 3PX -0.00001 -0.00016 -0.00215 0.00101 -0.00049 8 3PY 0.00000 0.00030 -0.00066 0.00003 -0.00030 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00005 -0.00049 -0.00920 -0.00002 11 4YY -0.00000 -0.00002 -0.00026 -0.00909 -0.00001 12 4ZZ 0.00000 -0.00010 -0.00019 -0.00909 -0.00009 13 4XY 0.00000 -0.00001 -0.00012 -0.00004 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00000 0.00229 0.99297 -0.01111 -0.00004 17 2S 0.00002 -0.00018 0.05014 -0.00075 -0.00031 18 2PX 0.00001 0.00004 -0.00000 -0.00016 0.00019 19 2PY -0.00000 -0.00013 0.00018 -0.00008 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00006 0.00442 -0.01977 0.00419 0.00096 22 3PX 0.00006 -0.00146 -0.00030 0.00215 -0.00228 23 3PY -0.00009 0.00165 -0.00141 0.00040 0.00078 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00003 -0.00024 -0.00902 -0.00029 0.00001 26 4YY -0.00002 -0.00034 -0.00895 -0.00008 0.00005 27 4ZZ -0.00001 -0.00013 -0.00883 0.00001 -0.00005 28 4XY 0.00001 0.00013 0.00002 -0.00008 -0.00012 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.99304 -0.00254 0.00002 0.00000 32 2S 0.00002 0.04964 -0.00039 -0.00023 0.00072 33 2PX -0.00007 -0.00061 -0.00001 -0.00016 0.00046 34 2PY -0.00002 -0.00014 0.00014 -0.00002 0.00016 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00025 -0.01747 0.00511 0.00065 -0.00138 37 3PX 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0.00010 0.00001 -0.00030 58 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 5XX 0.00754 -0.00008 -0.00010 0.00001 -0.01604 60 5YY 0.00756 -0.00016 0.00001 -0.00006 -0.01656 61 5ZZ 0.00756 -0.00012 -0.00008 -0.00007 -0.01656 62 5XY -0.00000 -0.00001 -0.00002 -0.00000 0.00018 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S -0.00002 0.00000 -0.00017 -0.00006 -0.00009 66 2S -0.00008 0.00266 0.00004 -0.00034 0.00095 67 6 H 1S -0.00002 0.00000 -0.00017 -0.00006 -0.00009 68 2S -0.00008 0.00266 0.00004 -0.00034 0.00095 69 7 H 1S 0.00001 -0.00015 0.00006 -0.00014 -0.00025 70 2S -0.00006 -0.00001 0.00281 0.00000 0.00039 71 8 H 1S 0.00001 -0.00015 0.00006 -0.00014 -0.00025 72 2S -0.00006 -0.00001 0.00281 0.00000 0.00039 73 9 H 1S 0.00000 -0.00002 -0.00017 -0.00006 -0.00009 74 2S -0.00000 0.00033 -0.00018 0.00256 -0.00004 75 10 H 1S -0.00000 -0.00002 -0.00018 -0.00003 -0.00001 76 2S 0.00001 -0.00025 0.00006 0.00279 -0.00018 77 11 H 1S -0.00000 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0.00000 -0.00000 0.00000 -0.11739 55 4S 0.00233 -0.07386 0.00000 0.00000 0.00000 56 4PX 0.00000 0.00000 -0.00837 0.00000 -0.00000 57 4PY 0.00000 0.00000 0.00000 -0.01682 -0.00000 58 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.01772 59 5XX 0.00006 -0.00503 0.00000 0.00000 0.00000 60 5YY 0.00006 -0.00390 0.00000 0.00000 0.00000 61 5ZZ 0.00006 -0.00378 0.00000 0.00000 0.00000 62 5XY 0.00000 -0.00000 0.00000 0.00000 0.00000 63 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 65 5 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00000 0.00011 0.00013 0.00009 0.00012 67 6 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00000 0.00011 0.00013 0.00009 0.00012 69 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00000 0.00001 0.00001 -0.00000 -0.00001 71 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00000 0.00001 0.00001 -0.00000 -0.00001 73 9 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 74 2S -0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 76 2S -0.00000 0.00000 0.00000 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 51 52 53 54 55 51 3S 1.21898 52 3PX 0.00000 0.73780 53 3PY 0.00000 0.00000 1.03899 54 3PZ 0.00000 0.00000 0.00000 1.06641 55 4S 0.43290 0.00000 0.00000 0.00000 0.26837 56 4PX 0.00000 0.16052 0.00000 0.00000 0.00000 57 4PY 0.00000 0.00000 0.35046 0.00000 0.00000 58 4PZ 0.00000 0.00000 0.00000 0.37147 0.00000 59 5XX -0.00191 0.00000 0.00000 0.00000 -0.00871 60 5YY -0.01393 0.00000 0.00000 0.00000 -0.00206 61 5ZZ -0.01493 0.00000 0.00000 0.00000 -0.00167 62 5XY 0.00000 0.00000 0.00000 0.00000 -0.00000 63 5XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 64 5YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 65 5 H 1S -0.00015 -0.00041 -0.00025 -0.00028 -0.00042 66 2S -0.00136 -0.00509 -0.00355 -0.00481 0.00211 67 6 H 1S -0.00015 -0.00041 -0.00025 -0.00028 -0.00042 68 2S -0.00136 -0.00509 -0.00355 -0.00481 0.00211 69 7 H 1S -0.00000 -0.00002 -0.00000 -0.00000 0.00001 70 2S -0.00017 -0.00065 0.00025 0.00048 0.00036 71 8 H 1S -0.00000 -0.00002 -0.00000 -0.00000 0.00001 72 2S -0.00017 -0.00065 0.00025 0.00048 0.00036 73 9 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 74 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00001 77 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00001 56 57 58 59 60 56 4PX 0.09830 57 4PY 0.00000 0.30848 58 4PZ 0.00000 0.00000 0.33512 59 5XX 0.00000 0.00000 0.00000 0.00669 60 5YY 0.00000 0.00000 0.00000 -0.00030 0.00142 61 5ZZ 0.00000 0.00000 0.00000 -0.00038 0.00044 62 5XY 0.00000 0.00000 0.00000 0.00000 -0.00000 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 65 5 H 1S -0.00237 -0.00233 -0.00283 -0.00001 0.00000 66 2S -0.00512 -0.00764 -0.01147 -0.00052 0.00016 67 6 H 1S -0.00237 -0.00233 -0.00283 -0.00001 0.00000 68 2S -0.00512 -0.00764 -0.01147 -0.00052 0.00016 69 7 H 1S -0.00041 -0.00007 0.00001 -0.00000 0.00000 70 2S -0.00107 0.00107 0.00178 -0.00008 0.00002 71 8 H 1S -0.00041 -0.00007 0.00001 -0.00000 0.00000 72 2S -0.00107 0.00107 0.00178 -0.00008 0.00002 73 9 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 2S -0.00013 -0.00001 -0.00000 -0.00000 -0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00001 -0.00000 -0.00001 -0.00000 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00001 -0.00000 -0.00001 -0.00000 0.00000 61 62 63 64 65 61 5ZZ 0.00149 62 5XY -0.00000 0.00197 63 5XZ 0.00000 0.00000 0.00123 64 5YZ 0.00000 -0.00000 0.00000 0.00017 65 5 H 1S 0.00000 0.00002 0.00003 0.00001 0.21418 66 2S 0.00009 0.00004 0.00017 0.00005 0.10326 67 6 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00051 68 2S 0.00009 0.00004 0.00017 0.00005 -0.00733 69 7 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 70 2S 0.00000 -0.00001 -0.00001 0.00001 0.00041 71 8 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00001 72 2S 0.00000 -0.00001 -0.00001 0.00001 -0.00068 73 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 75 10 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 76 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00002 77 11 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 78 2S -0.00000 -0.00000 -0.00000 0.00000 0.00034 66 67 68 69 70 66 2S 0.13731 67 6 H 1S -0.00733 0.21418 68 2S -0.02139 0.10326 0.13731 69 7 H 1S 0.00040 -0.00001 -0.00068 0.21333 70 2S 0.00457 -0.00068 -0.00407 0.10735 0.14316 71 8 H 1S -0.00068 0.00000 0.00040 -0.00047 -0.00710 72 2S -0.00407 0.00041 0.00457 -0.00710 -0.02105 73 9 H 1S -0.00000 0.00000 -0.00000 -0.00001 -0.00046 74 2S -0.00008 0.00000 -0.00008 -0.00046 -0.00197 75 10 H 1S -0.00002 -0.00000 0.00037 -0.00001 -0.00056 76 2S -0.00037 0.00034 0.00375 -0.00055 -0.00310 77 11 H 1S 0.00037 -0.00000 -0.00002 0.00000 0.00035 78 2S 0.00375 -0.00002 -0.00037 0.00040 0.00409 71 72 73 74 75 71 8 H 1S 0.21333 72 2S 0.10735 0.14316 73 9 H 1S -0.00001 -0.00046 0.21106 74 2S -0.00046 -0.00197 0.10485 0.13195 75 10 H 1S 0.00000 0.00035 -0.00041 -0.00597 0.21143 76 2S 0.00040 0.00409 -0.00632 -0.01681 0.10780 77 11 H 1S -0.00001 -0.00056 -0.00041 -0.00597 -0.00044 78 2S -0.00055 -0.00310 -0.00632 -0.01681 -0.00665 76 77 78 76 2S 0.14216 77 11 H 1S -0.00665 0.21143 78 2S -0.01882 0.10780 0.14216 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67583 3 2PX 0.68889 4 2PY 0.71626 5 2PZ 0.71712 6 3S 0.64118 7 3PX 0.28741 8 3PY 0.35252 9 3PZ 0.35346 10 4XX -0.00219 11 4YY 0.00188 12 4ZZ 0.00485 13 4XY 0.00915 14 4XZ 0.00413 15 4YZ 0.00955 16 2 C 1S 1.99206 17 2S 0.68149 18 2PX 0.68382 19 2PY 0.69354 20 2PZ 0.72997 21 3S 0.59096 22 3PX 0.23446 23 3PY 0.26775 24 3PZ 0.34592 25 4XX -0.00442 26 4YY -0.00263 27 4ZZ 0.00593 28 4XY 0.00944 29 4XZ 0.00452 30 4YZ 0.01266 31 3 C 1S 1.99210 32 2S 0.69100 33 2PX 0.54480 34 2PY 0.72580 35 2PZ 0.75959 36 3S 0.67796 37 3PX 0.25064 38 3PY 0.31089 39 3PZ 0.36708 40 4XX 0.00189 41 4YY -0.00164 42 4ZZ 0.00676 43 4XY 0.00903 44 4XZ 0.00479 45 4YZ 0.01436 46 4 Cl 1S 1.99865 47 2S 1.98788 48 2PX 1.98876 49 2PY 1.99219 50 2PZ 1.99252 51 3S 1.46118 52 3PX 0.98883 53 3PY 1.29028 54 3PZ 1.31821 55 4S 0.54041 56 4PX 0.27814 57 4PY 0.62569 58 4PZ 0.66031 59 5XX 0.01022 60 5YY -0.02014 61 5ZZ -0.02172 62 5XY 0.00573 63 5XZ 0.00357 64 5YZ 0.00052 65 5 H 1S 0.52793 66 2S 0.28284 67 6 H 1S 0.52793 68 2S 0.28284 69 7 H 1S 0.52824 70 2S 0.31264 71 8 H 1S 0.52824 72 2S 0.31264 73 9 H 1S 0.52500 74 2S 0.31696 75 10 H 1S 0.52609 76 2S 0.32446 77 11 H 1S 0.52609 78 2S 0.32446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082022 0.348142 -0.040306 0.005110 -0.002063 -0.002063 2 C 0.348142 5.001952 0.354207 -0.056917 -0.036682 -0.036682 3 C -0.040306 0.354207 5.159008 0.231011 0.369620 0.369620 4 Cl 0.005110 -0.056917 0.231011 17.010113 -0.045479 -0.045479 5 H -0.002063 -0.036682 0.369620 -0.045479 0.558018 -0.036556 6 H -0.002063 -0.036682 0.369620 -0.045479 -0.036556 0.558018 7 H -0.035662 0.383432 -0.041527 0.001519 0.005382 -0.005446 8 H -0.035662 0.383432 -0.041527 0.001519 -0.005446 0.005382 9 H 0.376899 -0.026529 0.004013 -0.000151 -0.000079 -0.000079 10 H 0.377743 -0.034442 -0.004534 -0.000013 -0.000400 0.004459 11 H 0.377743 -0.034442 -0.004534 -0.000013 0.004459 -0.000400 7 8 9 10 11 1 C -0.035662 -0.035662 0.376899 0.377743 0.377743 2 C 0.383432 0.383432 -0.026529 -0.034442 -0.034442 3 C -0.041527 -0.041527 0.004013 -0.004534 -0.004534 4 Cl 0.001519 0.001519 -0.000151 -0.000013 -0.000013 5 H 0.005382 -0.005446 -0.000079 -0.000400 0.004459 6 H -0.005446 0.005382 -0.000079 0.004459 -0.000400 7 H 0.571183 -0.035710 -0.002910 -0.004217 0.004834 8 H -0.035710 0.571183 -0.002910 0.004834 -0.004217 9 H -0.002910 -0.002910 0.552714 -0.029508 -0.029508 10 H -0.004217 0.004834 -0.029508 0.569193 -0.032565 11 H 0.004834 -0.004217 -0.029508 -0.032565 0.569193 Mulliken charges: 1 1 C -0.451904 2 C -0.245470 3 C -0.355051 4 Cl -0.101219 5 H 0.189226 6 H 0.189226 7 H 0.159122 8 H 0.159122 9 H 0.158049 10 H 0.149450 11 H 0.149450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005045 2 C 0.072774 3 C 0.023401 4 Cl -0.101219 Electronic spatial extent (au): = 550.5867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3466 Y= 0.3223 Z= -0.0000 Tot= 2.3686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5171 YY= -32.3013 ZZ= -32.5467 XY= 0.1143 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0620 YY= 1.1537 ZZ= 0.9083 XY= 0.1143 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5177 YYY= 0.6738 ZZZ= 0.0000 XYY= -0.4532 XXY= -2.4181 XXZ= -0.0000 XZZ= -0.6069 YZZ= 1.0358 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.2684 YYYY= -92.3718 ZZZZ= -54.2560 XXXY= 30.7632 XXXZ= -0.0000 YYYX= 28.7146 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -111.9948 XXZZ= -107.6732 YYZZ= -22.5474 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.1602 N-N= 1.574333024762D+02 E-N=-1.682219717289D+03 KE= 5.761062834507D+02 Symmetry A' KE= 5.243872465215D+02 Symmetry A" KE= 5.171903692920D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.527340 136.907086 2 O -10.245351 15.886378 3 O -10.198745 15.884630 4 O -10.189275 15.882565 5 O -9.443844 21.547822 6 O -7.207698 20.535787 7 O -7.198034 20.553970 8 O -7.197935 20.554918 9 O -0.851041 2.210348 10 O -0.775413 1.823383 11 O -0.673121 1.773706 12 O -0.601446 1.336245 13 O -0.486884 0.915640 14 O -0.443903 1.276138 15 O -0.425745 1.409157 16 O -0.415310 1.064868 17 O -0.367258 1.424150 18 O -0.360583 1.479961 19 O -0.350443 1.090598 20 O -0.290558 2.233494 21 O -0.290439 2.262297 22 V 0.026757 2.068678 23 V 0.093879 1.024043 24 V 0.124771 0.880588 25 V 0.127939 1.048126 26 V 0.146149 1.108758 27 V 0.170125 1.030873 28 V 0.172743 0.938400 29 V 0.182917 0.939556 30 V 0.214376 1.529337 31 V 0.234058 1.307535 32 V 0.401789 2.299297 33 V 0.439642 2.226906 34 V 0.465599 2.438038 35 V 0.469606 2.707743 36 V 0.510705 1.736095 37 V 0.516283 2.121803 38 V 0.530371 1.602782 39 V 0.578235 1.841250 40 V 0.586933 2.365894 41 V 0.649109 2.670210 42 V 0.689609 2.442567 43 V 0.710150 2.334726 44 V 0.792615 2.258967 45 V 0.843137 2.580992 46 V 0.861313 2.570261 47 V 0.867176 2.598107 48 V 0.894515 2.648945 49 V 0.896379 2.488704 50 V 0.903874 2.552766 51 V 0.914996 2.606064 52 V 0.929265 2.626308 53 V 0.960068 2.744046 54 V 1.002323 2.517508 55 V 1.008302 2.585173 56 V 1.101750 2.438267 57 V 1.151417 2.551351 58 V 1.378001 2.349627 59 V 1.462912 2.665204 60 V 1.506360 2.728050 61 V 1.597020 2.628131 62 V 1.733266 3.018784 63 V 1.873839 3.059186 64 V 1.906139 3.312883 65 V 1.946477 3.348087 66 V 2.006757 3.246454 67 V 2.055797 3.526660 68 V 2.192896 3.674715 69 V 2.209470 3.598193 70 V 2.313715 3.688733 71 V 2.366438 3.739681 72 V 2.385173 3.803327 73 V 2.550726 4.153825 74 V 2.666352 4.313585 75 V 4.088620 10.712122 76 V 4.221602 11.368942 77 V 4.309812 13.189910 78 V 4.446089 10.449759 Total kinetic energy from orbitals= 5.761062834507D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/535871/Gau-20766.EIn" output file "/scratch/webmo-13362/535871/Gau-20766.EOu" message file "/scratch/webmo-13362/535871/Gau-20766.EMs" fchk file "/scratch/webmo-13362/535871/Gau-20766.EFC" mat. el file "/scratch/webmo-13362/535871/Gau-20766.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/535871/Gau-20766.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 propyl chloride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18924 2 C 1 s Val( 2s) 1.11084 -0.19779 3 C 1 s Ryd( 3s) 0.00033 1.24569 4 C 1 s Ryd( 4s) 0.00003 4.22705 5 C 1 px Val( 2p) 1.08810 -0.06596 6 C 1 px Ryd( 3p) 0.00109 0.57049 7 C 1 py Val( 2p) 1.23605 -0.08901 8 C 1 py Ryd( 3p) 0.00175 0.66312 9 C 1 pz Val( 2p) 1.24184 -0.09033 10 C 1 pz Ryd( 3p) 0.00110 0.63994 11 C 1 dxy Ryd( 3d) 0.00101 2.07785 12 C 1 dxz Ryd( 3d) 0.00031 1.85557 13 C 1 dyz Ryd( 3d) 0.00136 2.10825 14 C 1 dx2y2 Ryd( 3d) 0.00053 2.01860 15 C 1 dz2 Ryd( 3d) 0.00092 2.07222 16 C 2 s Cor( 1s) 1.99999 -10.19871 17 C 2 s Val( 2s) 1.05275 -0.18205 18 C 2 s Ryd( 3s) 0.00094 1.33534 19 C 2 s Ryd( 4s) 0.00005 4.30478 20 C 2 px Val( 2p) 1.03539 -0.06075 21 C 2 px Ryd( 3p) 0.00231 0.61256 22 C 2 py Val( 2p) 1.12709 -0.07621 23 C 2 py Ryd( 3p) 0.00088 0.59739 24 C 2 pz Val( 2p) 1.25510 -0.09215 25 C 2 pz Ryd( 3p) 0.00348 0.77059 26 C 2 dxy Ryd( 3d) 0.00084 2.13990 27 C 2 dxz Ryd( 3d) 0.00039 1.87862 28 C 2 dyz Ryd( 3d) 0.00148 2.14387 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.06552 30 C 2 dz2 Ryd( 3d) 0.00088 2.09045 31 C 3 s Cor( 1s) 1.99999 -10.24531 32 C 3 s Val( 2s) 1.11824 -0.25384 33 C 3 s Ryd( 3s) 0.00070 1.22194 34 C 3 s Ryd( 4s) 0.00004 4.19942 35 C 3 px Val( 2p) 0.87726 -0.12911 36 C 3 px Ryd( 3p) 0.00298 0.68251 37 C 3 py Val( 2p) 1.13942 -0.10311 38 C 3 py Ryd( 3p) 0.00197 0.58630 39 C 3 pz Val( 2p) 1.27035 -0.11868 40 C 3 pz Ryd( 3p) 0.00218 0.70202 41 C 3 dxy Ryd( 3d) 0.00119 2.03236 42 C 3 dxz Ryd( 3d) 0.00068 1.77329 43 C 3 dyz Ryd( 3d) 0.00180 2.14133 44 C 3 dx2y2 Ryd( 3d) 0.00159 1.89685 45 C 3 dz2 Ryd( 3d) 0.00130 1.99256 46 Cl 4 s Cor( 1s) 2.00000 -101.43889 47 Cl 4 s Cor( 2s) 2.00000 -9.53200 48 Cl 4 s Val( 3s) 1.86705 -0.71203 49 Cl 4 s Ryd( 4s) 0.00256 0.58016 50 Cl 4 s Ryd( 5s) 0.00000 4.25127 51 Cl 4 px Cor( 2p) 1.99999 -7.20699 52 Cl 4 px Val( 3p) 1.30942 -0.25239 53 Cl 4 px Ryd( 4p) 0.00320 0.49114 54 Cl 4 py Cor( 2p) 2.00000 -7.19869 55 Cl 4 py Val( 3p) 1.92503 -0.29384 56 Cl 4 py Ryd( 4p) 0.00151 0.50506 57 Cl 4 pz Cor( 2p) 2.00000 -7.19789 58 Cl 4 pz Val( 3p) 1.98189 -0.29825 59 Cl 4 pz Ryd( 4p) 0.00154 0.50080 60 Cl 4 dxy Ryd( 3d) 0.00195 0.99780 61 Cl 4 dxz Ryd( 3d) 0.00115 0.97894 62 Cl 4 dyz Ryd( 3d) 0.00017 0.89871 63 Cl 4 dx2y2 Ryd( 3d) 0.00333 1.08423 64 Cl 4 dz2 Ryd( 3d) 0.00133 0.96635 65 H 5 s Val( 1s) 0.75121 0.09365 66 H 5 s Ryd( 2s) 0.00195 0.61969 67 H 6 s Val( 1s) 0.75121 0.09365 68 H 6 s Ryd( 2s) 0.00195 0.61969 69 H 7 s Val( 1s) 0.75317 0.10154 70 H 7 s Ryd( 2s) 0.00179 0.65345 71 H 8 s Val( 1s) 0.75317 0.10154 72 H 8 s Ryd( 2s) 0.00179 0.65345 73 H 9 s Val( 1s) 0.75608 0.09838 74 H 9 s Ryd( 2s) 0.00067 0.64473 75 H 10 s Val( 1s) 0.76889 0.08968 76 H 10 s Ryd( 2s) 0.00103 0.65461 77 H 11 s Val( 1s) 0.76889 0.08968 78 H 11 s Ryd( 2s) 0.00103 0.65461 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68526 1.99999 4.67684 0.00842 6.68526 C 2 -0.48212 1.99999 4.47033 0.01179 6.48212 C 3 -0.41968 1.99999 4.40527 0.01442 6.41968 Cl 4 -0.10012 9.99998 7.08339 0.01674 17.10012 H 5 0.24684 0.00000 0.75121 0.00195 0.75316 H 6 0.24684 0.00000 0.75121 0.00195 0.75316 H 7 0.24504 0.00000 0.75317 0.00179 0.75496 H 8 0.24504 0.00000 0.75317 0.00179 0.75496 H 9 0.24325 0.00000 0.75608 0.00067 0.75675 H 10 0.23009 0.00000 0.76889 0.00103 0.76991 H 11 0.23009 0.00000 0.76889 0.00103 0.76991 ==================================================================== * Total * 0.00000 15.99997 25.93844 0.06159 42.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 25.93844 ( 99.7632% of 26) Natural Minimal Basis 41.93841 ( 99.8534% of 42) Natural Rydberg Basis 0.06159 ( 0.1466% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.57) C 2 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 3 [core]2s( 1.12)2p( 3.29)3p( 0.01)3d( 0.01) Cl 4 [core]3s( 1.87)3p( 5.22)3d( 0.01)4p( 0.01) H 5 1s( 0.75) H 6 1s( 0.75) H 7 1s( 0.75) H 8 1s( 0.75) H 9 1s( 0.76) H 10 1s( 0.77) H 11 1s( 0.77) 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 41.83506 0.16494 8 10 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 25.83510 ( 99.366% of 26) ================== ============================= Total Lewis 41.83506 ( 99.607% of 42) ----------------------------------------------------- Valence non-Lewis 0.13021 ( 0.310% of 42) Rydberg non-Lewis 0.03473 ( 0.083% of 42) ================== ============================= Total non-Lewis 0.16494 ( 0.393% 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 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 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 2)Cl 4 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 4 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. (2.00000) CR ( 4)Cl 4 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 4 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. (1.99679) LP ( 1)Cl 4 s( 84.82%)p 0.18( 15.17%)d 0.00( 0.01%) 0.0000 0.0000 0.9209 0.0106 0.0000 0.0000 -0.3624 0.0111 0.0000 -0.1422 0.0024 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0061 0.0042 10. (1.98272) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0160 0.0000 0.0123 0.0025 0.0000 0.0000 11. (1.97759) LP ( 3)Cl 4 s( 0.13%)p99.99( 99.85%)d 0.13( 0.02%) 0.0000 0.0000 0.0365 -0.0017 0.0003 0.0000 -0.2832 -0.0041 0.0000 0.9582 0.0140 0.0000 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0075 -0.0001 12. (1.98207) BD ( 1) C 1- C 2 ( 49.47%) 0.7033* C 1 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.05%) 0.0000 0.5326 -0.0093 -0.0033 -0.8157 -0.0035 -0.2240 -0.0137 0.0000 0.0000 0.0094 0.0000 0.0000 0.0171 -0.0115 ( 50.53%) 0.7109* C 2 s( 27.20%)p 2.67( 72.75%)d 0.00( 0.05%) 0.0000 0.5214 -0.0113 -0.0017 0.8200 0.0118 0.2342 -0.0114 0.0000 0.0000 0.0127 0.0000 0.0000 0.0140 -0.0122 13. (1.98785) BD ( 1) C 1- H 9 ( 62.11%) 0.7881* C 1 s( 23.94%)p 3.17( 75.97%)d 0.00( 0.08%) 0.0000 0.4893 0.0002 0.0009 0.5125 0.0053 -0.7049 0.0119 0.0000 0.0000 -0.0233 0.0000 0.0000 -0.0087 -0.0147 ( 37.89%) 0.6156* H 9 s(100.00%) 1.0000 0.0003 14. (1.99143) BD ( 1) C 1- H 10 ( 61.62%) 0.7850* C 1 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 0.4882 0.0037 0.0009 0.1879 0.0154 0.4752 -0.0019 -0.7067 0.0040 0.0056 -0.0082 -0.0229 -0.0063 0.0143 ( 38.38%) 0.6195* H 10 s(100.00%) 1.0000 0.0012 15. (1.99143) BD ( 1) C 1- H 11 ( 61.62%) 0.7850* C 1 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 0.4882 0.0037 0.0009 0.1879 0.0154 0.4752 -0.0019 0.7067 -0.0040 0.0056 0.0082 0.0229 -0.0063 0.0143 ( 38.38%) 0.6195* H 11 s(100.00%) 1.0000 0.0012 16. (1.99122) BD ( 1) C 2- C 3 ( 49.00%) 0.7000* C 2 s( 26.55%)p 2.76( 73.39%)d 0.00( 0.06%) 0.0000 0.5151 -0.0142 -0.0014 -0.5212 -0.0165 0.6797 0.0039 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0064 -0.0122 ( 51.00%) 0.7141* C 3 s( 31.49%)p 2.17( 68.46%)d 0.00( 0.05%) 0.0000 0.5610 -0.0114 -0.0032 0.4618 0.0001 -0.6865 -0.0096 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0084 -0.0114 17. (1.98129) BD ( 1) C 2- H 7 ( 62.42%) 0.7900* C 2 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 0.4810 0.0100 0.0014 -0.1654 0.0012 -0.4907 -0.0070 -0.7065 0.0179 0.0051 0.0089 0.0223 -0.0055 0.0150 ( 37.58%) 0.6131* H 7 s(100.00%) 1.0000 0.0029 18. (1.98129) BD ( 1) C 2- H 8 ( 62.42%) 0.7900* C 2 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 0.4810 0.0100 0.0014 -0.1654 0.0012 -0.4907 -0.0070 0.7065 -0.0179 0.0051 -0.0089 -0.0223 -0.0055 0.0150 ( 37.58%) 0.6131* H 8 s(100.00%) 1.0000 0.0029 19. (1.99167) BD ( 1) C 3-Cl 4 ( 43.25%) 0.6577* C 3 s( 16.64%)p 5.00( 83.15%)d 0.01( 0.22%) 0.0000 0.4078 0.0028 0.0044 -0.8750 -0.0007 -0.2561 0.0143 0.0000 0.0000 0.0201 0.0000 0.0000 0.0339 -0.0247 ( 56.75%) 0.7533*Cl 4 s( 15.21%)p 5.55( 84.34%)d 0.03( 0.45%) 0.0000 0.0000 0.3874 -0.0447 -0.0001 0.0000 0.8833 -0.0487 0.0000 0.2463 -0.0156 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 0.0502 -0.0337 20. (1.98988) BD ( 1) C 3- H 5 ( 62.81%) 0.7925* C 3 s( 25.94%)p 2.85( 73.97%)d 0.00( 0.09%) 0.0000 0.5093 0.0038 0.0002 0.0962 -0.0081 0.4805 0.0083 0.7066 -0.0068 0.0022 0.0045 0.0242 -0.0080 0.0161 ( 37.19%) 0.6098* H 5 s(100.00%) 1.0000 0.0048 21. (1.98988) BD ( 1) C 3- H 6 ( 62.81%) 0.7925* C 3 s( 25.94%)p 2.85( 73.97%)d 0.00( 0.09%) 0.0000 0.5093 0.0038 0.0002 0.0962 -0.0081 0.4805 0.0083 -0.7066 0.0068 0.0022 -0.0045 -0.0242 -0.0080 0.0161 ( 37.19%) 0.6098* H 6 s(100.00%) 1.0000 0.0048 ---------------- non-Lewis ---------------------------------------------------- 22. (0.00880) BD*( 1) C 1- C 2 ( 50.53%) 0.7109* C 1 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.05%) 0.0000 0.5326 -0.0093 -0.0033 -0.8157 -0.0035 -0.2240 -0.0137 0.0000 0.0000 0.0094 0.0000 0.0000 0.0171 -0.0115 ( 49.47%) -0.7033* C 2 s( 27.20%)p 2.67( 72.75%)d 0.00( 0.05%) 0.0000 0.5214 -0.0113 -0.0017 0.8200 0.0118 0.2342 -0.0114 0.0000 0.0000 0.0127 0.0000 0.0000 0.0140 -0.0122 23. (0.00464) BD*( 1) C 1- H 9 ( 37.89%) 0.6156* C 1 s( 23.94%)p 3.17( 75.97%)d 0.00( 0.08%) 0.0000 -0.4893 -0.0002 -0.0009 -0.5125 -0.0053 0.7049 -0.0119 0.0000 0.0000 0.0233 0.0000 0.0000 0.0087 0.0147 ( 62.11%) -0.7881* H 9 s(100.00%) -1.0000 -0.0003 24. (0.00756) BD*( 1) C 1- H 10 ( 38.38%) 0.6195* C 1 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 -0.4882 -0.0037 -0.0009 -0.1879 -0.0154 -0.4752 0.0019 0.7067 -0.0040 -0.0056 0.0082 0.0229 0.0063 -0.0143 ( 61.62%) -0.7850* H 10 s(100.00%) -1.0000 -0.0012 25. (0.00756) BD*( 1) C 1- H 11 ( 38.38%) 0.6195* C 1 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 -0.4882 -0.0037 -0.0009 -0.1879 -0.0154 -0.4752 0.0019 -0.7067 0.0040 -0.0056 -0.0082 -0.0229 0.0063 -0.0143 ( 61.62%) -0.7850* H 11 s(100.00%) -1.0000 -0.0012 26. (0.01964) BD*( 1) C 2- C 3 ( 51.00%) 0.7141* C 2 s( 26.55%)p 2.76( 73.39%)d 0.00( 0.06%) 0.0000 -0.5151 0.0142 0.0014 0.5212 0.0165 -0.6797 -0.0039 0.0000 0.0000 0.0199 0.0000 0.0000 0.0064 0.0122 ( 49.00%) -0.7000* C 3 s( 31.49%)p 2.17( 68.46%)d 0.00( 0.05%) 0.0000 -0.5610 0.0114 0.0032 -0.4618 -0.0001 0.6865 0.0096 0.0000 0.0000 0.0180 0.0000 0.0000 0.0084 0.0114 27. (0.01365) BD*( 1) C 2- H 7 ( 37.58%) 0.6131* C 2 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 -0.4810 -0.0100 -0.0014 0.1654 -0.0012 0.4907 0.0070 0.7065 -0.0179 -0.0051 -0.0089 -0.0223 0.0055 -0.0150 ( 62.42%) -0.7900* H 7 s(100.00%) -1.0000 -0.0029 28. (0.01365) BD*( 1) C 2- H 8 ( 37.58%) 0.6131* C 2 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 -0.4810 -0.0100 -0.0014 0.1654 -0.0012 0.4907 0.0070 -0.7065 0.0179 -0.0051 0.0089 0.0223 0.0055 -0.0150 ( 62.42%) -0.7900* H 8 s(100.00%) -1.0000 -0.0029 29. (0.01919) BD*( 1) C 3-Cl 4 ( 56.75%) 0.7533* C 3 s( 16.64%)p 5.00( 83.15%)d 0.01( 0.22%) 0.0000 0.4078 0.0028 0.0044 -0.8750 -0.0007 -0.2561 0.0143 0.0000 0.0000 0.0201 0.0000 0.0000 0.0339 -0.0247 ( 43.25%) -0.6577*Cl 4 s( 15.21%)p 5.55( 84.34%)d 0.03( 0.45%) 0.0000 0.0000 0.3874 -0.0447 -0.0001 0.0000 0.8833 -0.0487 0.0000 0.2463 -0.0156 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 0.0502 -0.0337 30. (0.01775) BD*( 1) C 3- H 5 ( 37.19%) 0.6098* C 3 s( 25.94%)p 2.85( 73.97%)d 0.00( 0.09%) 0.0000 -0.5093 -0.0038 -0.0002 -0.0962 0.0081 -0.4805 -0.0083 -0.7066 0.0068 -0.0022 -0.0045 -0.0242 0.0080 -0.0161 ( 62.81%) -0.7925* H 5 s(100.00%) -1.0000 -0.0048 31. (0.01775) BD*( 1) C 3- H 6 ( 37.19%) 0.6098* C 3 s( 25.94%)p 2.85( 73.97%)d 0.00( 0.09%) 0.0000 -0.5093 -0.0038 -0.0002 -0.0962 0.0081 -0.4805 -0.0083 0.7066 -0.0068 -0.0022 0.0045 0.0242 0.0080 -0.0161 ( 62.81%) -0.7925* H 6 s(100.00%) -1.0000 -0.0048 32. (0.00209) RY ( 1) C 1 s( 4.12%)p20.83( 85.93%)d 2.41( 9.95%) 0.0000 -0.0094 0.2024 -0.0145 0.0089 0.4469 -0.0203 -0.8118 0.0000 0.0000 0.2878 0.0000 0.0000 -0.1025 0.0785 33. (0.00133) RY ( 2) C 1 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.9001 0.0000 -0.3405 -0.2714 0.0000 0.0000 34. (0.00017) RY ( 3) C 1 s( 73.18%)p 0.02( 1.77%)d 0.34( 25.05%) 0.0000 0.0031 0.8217 -0.2377 -0.0009 -0.1293 0.0092 -0.0299 0.0000 0.0000 -0.2928 0.0000 0.0000 0.3570 -0.1932 35. (0.00009) RY ( 4) C 1 s( 4.26%)p22.25( 94.87%)d 0.20( 0.87%) 36. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 6.56%)d14.24( 93.44%) 37. (0.00001) RY ( 6) C 1 s( 17.23%)p 0.64( 11.08%)d 4.16( 71.69%) 38. (0.00000) RY ( 7) C 1 s( 31.09%)p 0.08( 2.45%)d 2.14( 66.46%) 39. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 12.52%)d 6.99( 87.48%) 40. (0.00000) RY ( 9) C 1 s( 48.15%)p 0.06( 2.85%)d 1.02( 49.00%) 41. (0.00000) RY (10) C 1 s( 21.97%)p 0.06( 1.22%)d 3.49( 76.80%) 42. (0.00321) RY ( 1) C 2 s( 0.00%)p 1.00( 89.71%)d 0.11( 10.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 0.9465 0.0000 0.1063 0.3027 0.0000 0.0000 43. (0.00209) RY ( 2) C 2 s( 3.55%)p26.48( 93.87%)d 0.73( 2.58%) 0.0000 0.0047 0.1862 -0.0278 -0.0112 0.9200 0.0132 0.3035 0.0000 0.0000 0.0594 0.0000 0.0000 -0.1461 0.0305 44. (0.00081) RY ( 3) C 2 s( 25.68%)p 1.90( 48.74%)d 1.00( 25.58%) 0.0000 0.0064 0.5027 -0.0634 0.0130 -0.3734 0.0143 0.5896 0.0000 0.0000 0.3949 0.0000 0.0000 -0.2831 0.1406 45. (0.00037) RY ( 4) C 2 s( 35.42%)p 0.73( 26.02%)d 1.09( 38.56%) 0.0000 -0.0036 0.5942 -0.0325 0.0144 -0.0081 0.0141 -0.5097 0.0000 0.0000 -0.3782 0.0000 0.0000 -0.4900 0.0497 46. (0.00017) RY ( 5) C 2 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 -0.0568 0.0000 0.9841 -0.1684 0.0000 0.0000 47. (0.00015) RY ( 6) C 2 s( 26.19%)p 0.46( 12.05%)d 2.36( 61.76%) 0.0000 -0.0063 -0.2685 0.4356 -0.0061 0.0673 0.0185 -0.3400 0.0000 0.0000 0.5631 0.0000 0.0000 -0.3981 0.3769 48. (0.00006) RY ( 7) C 2 s( 24.96%)p 0.77( 19.31%)d 2.23( 55.72%) 49. (0.00002) RY ( 8) C 2 s( 0.00%)p 1.00( 10.08%)d 8.92( 89.92%) 50. (0.00000) RY ( 9) C 2 s( 75.85%)p 0.00( 0.11%)d 0.32( 24.03%) 51. (0.00000) RY (10) C 2 s( 8.31%)p 0.01( 0.09%)d11.02( 91.60%) 52. (0.00339) RY ( 1) C 3 s( 0.84%)p97.82( 81.69%)d20.93( 17.48%) 0.0000 -0.0090 0.0885 -0.0211 -0.0036 -0.8765 -0.0187 0.2195 0.0000 0.0000 0.2523 0.0000 0.0000 -0.3189 0.0969 53. (0.00254) RY ( 2) C 3 s( 0.00%)p 1.00( 80.33%)d 0.24( 19.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.8962 0.0000 0.4379 -0.0703 0.0000 0.0000 54. (0.00201) RY ( 3) C 3 s( 1.73%)p47.46( 81.97%)d 9.44( 16.30%) 0.0000 -0.0049 0.1232 0.0455 0.0274 0.3121 -0.0103 0.8494 0.0000 0.0000 0.3975 0.0000 0.0000 0.0637 -0.0303 55. (0.00066) RY ( 4) C 3 s( 68.72%)p 0.13( 8.66%)d 0.33( 22.62%) 0.0000 0.0052 0.8249 -0.0824 -0.0147 0.2320 -0.0140 -0.1799 0.0000 0.0000 0.0396 0.0000 0.0000 -0.4566 0.1270 56. (0.00059) RY ( 5) C 3 s( 0.00%)p 1.00( 3.47%)d27.86( 96.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0338 -0.1831 0.0000 0.5101 0.8397 0.0000 0.0000 57. (0.00012) RY ( 6) C 3 s( 30.49%)p 0.24( 7.39%)d 2.04( 62.12%) 0.0000 -0.0025 0.5123 -0.2061 0.0304 -0.2681 0.0100 0.0326 0.0000 0.0000 -0.1338 0.0000 0.0000 0.7187 -0.2944 58. (0.00004) RY ( 7) C 3 s( 10.26%)p 1.55( 15.88%)d 7.20( 73.86%) 59. (0.00001) RY ( 8) C 3 s( 0.00%)p 1.00( 16.33%)d 5.12( 83.67%) 60. (0.00000) RY ( 9) C 3 s( 84.51%)p 0.03( 2.49%)d 0.15( 13.00%) 61. (0.00000) RY (10) C 3 s( 3.45%)p 0.65( 2.25%)d27.32( 94.30%) 62. (0.00201) RY ( 1)Cl 4 s( 0.00%)p 1.00( 51.09%)d 0.96( 48.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.7148 0.0000 -0.6491 -0.2602 0.0000 0.0000 63. (0.00193) RY ( 2)Cl 4 s( 0.77%)p64.39( 49.53%)d64.61( 49.70%) 0.0000 0.0000 0.0023 0.0875 -0.0053 0.0000 0.0118 0.2800 0.0000 0.0045 -0.6455 0.0000 0.0000 0.0000 0.5815 0.0000 0.0000 -0.3920 0.0724 64. (0.00051) RY ( 3)Cl 4 s( 23.69%)p 2.17( 51.48%)d 1.05( 24.83%) 0.0000 0.0000 0.0194 0.4861 -0.0144 0.0000 0.0869 0.6488 0.0000 0.0254 0.2926 0.0000 0.0000 0.0000 -0.2980 0.0000 0.0000 -0.2998 0.2639 65. (0.00002) RY ( 4)Cl 4 s( 0.00%)p 1.00( 1.82%)d54.01( 98.18%) 66. (0.00002) RY ( 5)Cl 4 s( 6.48%)p 4.35( 28.20%)d10.08( 65.32%) 67. (0.00001) RY ( 6)Cl 4 s( 50.86%)p 0.24( 12.29%)d 0.72( 36.84%) 68. (0.00000) RY ( 7)Cl 4 s( 0.00%)p 1.00( 47.10%)d 1.12( 52.90%) 69. (0.00000) RY ( 8)Cl 4 s( 18.39%)p 2.38( 43.75%)d 2.06( 37.86%) 70. (0.00000) RY ( 9)Cl 4 s( 78.50%)p 0.06( 4.77%)d 0.21( 16.73%) 71. (0.00000) RY (10)Cl 4 s( 21.14%)p 0.50( 10.63%)d 3.23( 68.23%) 72. (0.00197) RY ( 1) H 5 s(100.00%) -0.0048 1.0000 73. (0.00197) RY ( 1) H 6 s(100.00%) -0.0048 1.0000 74. (0.00180) RY ( 1) H 7 s(100.00%) -0.0029 1.0000 75. (0.00180) RY ( 1) H 8 s(100.00%) -0.0029 1.0000 76. (0.00067) RY ( 1) H 9 s(100.00%) -0.0003 1.0000 77. (0.00103) RY ( 1) H 10 s(100.00%) -0.0012 1.0000 78. (0.00103) 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 4 -- -- 178.4 11.0 -- -- -- -- 11. LP ( 3)Cl 4 -- -- 90.0 104.8 -- -- -- -- 16. BD ( 1) C 2- C 3 90.0 127.0 -- -- -- 90.0 303.9 3.1 20. BD ( 1) C 3- H 5 35.6 76.6 34.9 78.5 1.3 -- -- -- 21. BD ( 1) C 3- H 6 144.4 76.6 145.1 78.5 1.3 -- -- -- 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 10. LP ( 2)Cl 4 30. BD*( 1) C 3- H 5 2.48 0.75 0.038 10. LP ( 2)Cl 4 31. BD*( 1) C 3- H 6 2.48 0.75 0.038 10. LP ( 2)Cl 4 53. RY ( 2) C 3 0.88 1.15 0.028 11. LP ( 3)Cl 4 22. BD*( 1) C 1- C 2 0.93 0.67 0.022 11. LP ( 3)Cl 4 26. BD*( 1) C 2- C 3 3.63 0.67 0.044 11. LP ( 3)Cl 4 30. BD*( 1) C 3- H 5 0.74 0.75 0.021 11. LP ( 3)Cl 4 31. BD*( 1) C 3- H 6 0.74 0.75 0.021 12. BD ( 1) C 1- C 2 29. BD*( 1) C 3-Cl 4 3.67 0.63 0.043 12. BD ( 1) C 1- C 2 52. RY ( 1) C 3 0.61 1.41 0.026 13. BD ( 1) C 1- H 9 26. BD*( 1) C 2- C 3 3.04 0.84 0.045 13. BD ( 1) C 1- H 9 44. RY ( 3) C 2 0.52 1.66 0.026 14. BD ( 1) C 1- H 10 28. BD*( 1) C 2- H 8 2.37 0.93 0.042 14. BD ( 1) C 1- H 10 42. RY ( 1) C 2 0.56 1.47 0.026 15. BD ( 1) C 1- H 11 27. BD*( 1) C 2- H 7 2.37 0.93 0.042 15. BD ( 1) C 1- H 11 42. RY ( 1) C 2 0.56 1.47 0.026 16. BD ( 1) C 2- C 3 23. BD*( 1) C 1- H 9 1.37 1.00 0.033 16. BD ( 1) C 2- C 3 32. RY ( 1) C 1 1.19 1.44 0.037 16. BD ( 1) C 2- C 3 63. RY ( 2)Cl 4 0.67 1.22 0.025 17. BD ( 1) C 2- H 7 25. BD*( 1) C 1- H 11 2.59 0.91 0.043 17. BD ( 1) C 2- H 7 30. BD*( 1) C 3- H 5 2.65 0.92 0.044 17. BD ( 1) C 2- H 7 33. RY ( 2) C 1 0.55 1.42 0.025 18. BD ( 1) C 2- H 8 24. BD*( 1) C 1- H 10 2.59 0.91 0.043 18. BD ( 1) C 2- H 8 31. BD*( 1) C 3- H 6 2.65 0.92 0.044 18. BD ( 1) C 2- H 8 33. RY ( 2) C 1 0.55 1.42 0.025 19. BD ( 1) C 3-Cl 4 22. BD*( 1) C 1- C 2 2.21 0.94 0.041 19. BD ( 1) C 3-Cl 4 43. RY ( 2) C 2 0.97 1.25 0.031 20. BD ( 1) C 3- H 5 27. BD*( 1) C 2- H 7 2.33 0.96 0.042 20. BD ( 1) C 3- H 5 42. RY ( 1) C 2 0.74 1.50 0.030 20. BD ( 1) C 3- H 5 62. RY ( 1)Cl 4 0.60 1.16 0.023 21. BD ( 1) C 3- H 6 28. BD*( 1) C 2- H 8 2.33 0.96 0.042 21. BD ( 1) C 3- H 6 42. RY ( 1) C 2 0.74 1.50 0.030 21. BD ( 1) C 3- H 6 62. RY ( 1)Cl 4 0.60 1.16 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H7Cl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18924 2. CR ( 1) C 2 1.99999 -10.19871 3. CR ( 1) C 3 1.99999 -10.24531 4. CR ( 1)Cl 4 2.00000 -101.43889 5. CR ( 2)Cl 4 2.00000 -9.53200 6. CR ( 3)Cl 4 1.99999 -7.20699 7. CR ( 4)Cl 4 2.00000 -7.19869 8. CR ( 5)Cl 4 2.00000 -7.19789 9. LP ( 1)Cl 4 1.99679 -0.67781 10. LP ( 2)Cl 4 1.98272 -0.29839 30(v),31(v),53(v) 11. LP ( 3)Cl 4 1.97759 -0.29833 26(v),22(r),30(v),31(v) 12. BD ( 1) C 1- C 2 1.98207 -0.52178 29(v),52(v) 13. BD ( 1) C 1- H 9 1.98785 -0.47169 26(v),44(v) 14. BD ( 1) C 1- H 10 1.99143 -0.47313 28(v),42(v) 15. BD ( 1) C 1- H 11 1.99143 -0.47313 27(v),42(v) 16. BD ( 1) C 2- C 3 1.99122 -0.54995 23(v),32(v),63(v) 17. BD ( 1) C 2- H 7 1.98129 -0.46838 30(v),25(v),33(v) 18. BD ( 1) C 2- H 8 1.98129 -0.46838 31(v),24(v),33(v) 19. BD ( 1) C 3-Cl 4 1.99167 -0.55938 22(v),43(v) 20. BD ( 1) C 3- H 5 1.98988 -0.50408 27(v),42(v),62(v) 21. BD ( 1) C 3- H 6 1.98988 -0.50408 28(v),42(v),62(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.00880 0.37647 23. BD*( 1) C 1- H 9 0.00464 0.45277 24. BD*( 1) C 1- H 10 0.00756 0.44421 25. BD*( 1) C 1- H 11 0.00756 0.44421 26. BD*( 1) C 2- C 3 0.01964 0.37133 27. BD*( 1) C 2- H 7 0.01365 0.45231 28. BD*( 1) C 2- H 8 0.01365 0.45231 29. BD*( 1) C 3-Cl 4 0.01919 0.10926 30. BD*( 1) C 3- H 5 0.01775 0.44962 31. BD*( 1) C 3- H 6 0.01775 0.44962 32. RY ( 1) C 1 0.00209 0.89172 33. RY ( 2) C 1 0.00133 0.95540 34. RY ( 3) C 1 0.00017 1.68237 35. RY ( 4) C 1 0.00009 0.64083 36. RY ( 5) C 1 0.00001 1.75760 37. RY ( 6) C 1 0.00001 1.61287 38. RY ( 7) C 1 0.00000 2.68627 39. RY ( 8) C 1 0.00000 1.88572 40. RY ( 9) C 1 0.00000 3.08451 41. RY (10) C 1 0.00000 2.26465 42. RY ( 1) C 2 0.00321 0.99942 43. RY ( 2) C 2 0.00209 0.68774 44. RY ( 3) C 2 0.00081 1.19139 45. RY ( 4) C 2 0.00037 1.49335 46. RY ( 5) C 2 0.00017 1.84108 47. RY ( 6) C 2 0.00015 2.34076 48. RY ( 7) C 2 0.00006 2.11910 49. RY ( 8) C 2 0.00002 1.94825 50. RY ( 9) C 2 0.00000 3.39742 51. RY (10) C 2 0.00000 1.90072 52. RY ( 1) C 3 0.00339 0.88350 53. RY ( 2) C 3 0.00254 0.85464 54. RY ( 3) C 3 0.00201 0.89212 55. RY ( 4) C 3 0.00066 1.36494 56. RY ( 5) C 3 0.00059 2.11180 57. RY ( 6) C 3 0.00012 1.76045 58. RY ( 7) C 3 0.00004 1.91133 59. RY ( 8) C 3 0.00001 1.64464 60. RY ( 9) C 3 0.00000 3.69100 61. RY (10) C 3 0.00000 2.09546 62. RY ( 1)Cl 4 0.00201 0.65535 63. RY ( 2)Cl 4 0.00193 0.66520 64. RY ( 3)Cl 4 0.00051 0.53851 65. RY ( 4)Cl 4 0.00002 0.89792 66. RY ( 5)Cl 4 0.00002 0.86804 67. RY ( 6)Cl 4 0.00001 0.89240 68. RY ( 7)Cl 4 0.00000 0.82532 69. RY ( 8)Cl 4 0.00000 0.74128 70. RY ( 9)Cl 4 0.00000 3.55470 71. RY (10)Cl 4 0.00000 1.60081 72. RY ( 1) H 5 0.00197 0.61686 73. RY ( 1) H 6 0.00197 0.61686 74. RY ( 1) H 7 0.00180 0.65171 75. RY ( 1) H 8 0.00180 0.65171 76. RY ( 1) H 9 0.00067 0.64457 77. RY ( 1) H 10 0.00103 0.65391 78. RY ( 1) H 11 0.00103 0.65391 ------------------------------- Total Lewis 41.83506 ( 99.6073%) Valence non-Lewis 0.13021 ( 0.3100%) Rydberg non-Lewis 0.03473 ( 0.0827%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 4 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 0.04612373 1 1 0 15 0 1.000 1.000 2 13/15 0.04419748 13 21 0 0 0 0.090 0.052 QPNRT(13/15): D(0)=0.04612373; D(w)=0.04419748; dbmax=0.090; dbrms=0.052 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. Cl 0 0 1 3 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. H 0 1 0 0 0 0 0 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 78.95 2 2.83 ( C 1- C 2), C 2- C 3, ( C 3-Cl 4), Cl 4 3 2.06 C 2- C 3, ( C 2- H 7), ( C 3- H 5), H 5 4 2.06 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 6 5 1.98 ( C 1- C 2), C 2- C 3, ( C 3-Cl 4), C 1 6 1.70 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 7 1.67 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 10 8 1.67 C 1- C 2, ( C 1- H 11), ( C 2- H 7), H 11 9 1.51 C 1- C 2, ( C 1- H 11), ( C 2- H 7), H 7 10 1.51 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 8 11 1.46 C 2- C 3, ( C 2- H 7), ( C 3- H 5), H 7 12 1.46 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 8 13 1.14 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 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 0.0198 1.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9716 c --- 1.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7362 i --- 0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2353 2. C t 1.0440 0.0000 1.0901 0.0000 0.0000 0.0000 0.9330 0.9330 0.0000 c 1.0077 --- 1.0441 0.0000 0.0000 0.0000 0.7013 0.7013 0.0000 i 0.0363 --- 0.0460 0.0000 0.0000 0.0000 0.2317 0.2317 0.0000 3. C t 0.0000 1.0901 0.0170 0.9519 0.9648 0.9648 0.0000 0.0000 0.0000 c 0.0000 1.0441 --- 0.8236 0.7176 0.7176 0.0000 0.0000 0.0000 i 0.0000 0.0460 --- 0.1284 0.2472 0.2472 0.0000 0.0000 0.0000 4. Cl t 0.0000 0.0000 0.9519 3.0283 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8236 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1284 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9648 0.0000 0.0206 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7176 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2472 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9648 0.0000 0.0000 0.0206 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7176 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2472 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.9330 0.0000 0.0000 0.0000 0.0000 0.0297 0.0000 0.0000 c 0.0000 0.7013 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2317 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0297 0.0000 c 0.0000 0.7013 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2317 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 c 0.7362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9682 0.9682 c 0.7431 0.7431 i 0.2251 0.2251 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. Cl 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. H 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 0.0167 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0167 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9519 3.2301 0.7219 7.9434 2. C 4.0000 3.4543 0.5457 8.0000 3. C 3.9716 3.3028 0.6688 7.9771 4. Cl 0.9519 0.8236 0.1284 7.9604 5. H 0.9648 0.7176 0.2472 1.9708 6. H 0.9648 0.7176 0.2472 1.9708 7. H 0.9330 0.7013 0.2317 1.9254 8. H 0.9330 0.7013 0.2317 1.9254 9. H 0.9716 0.7362 0.2353 1.9660 10. H 0.9682 0.7431 0.2251 1.9697 11. H 0.9682 0.7431 0.2251 1.9697 $NRTSTR STR ! Wgt=78.95%; rhoNL=0.16494; D(0)=0.04612 LONE 4 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=2.83%; rhoNL=1.91681; D(0)=0.15680 LONE 4 4 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=2.06%; rhoNL=2.03277; D(0)=0.16147 LONE 4 3 5 1 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=2.06%; rhoNL=2.03277; D(0)=0.16147 LONE 4 3 6 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=1.98%; rhoNL=2.07212; D(0)=0.16303 LONE 1 1 4 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=1.70%; rhoNL=1.85301; D(0)=0.15417 LONE 3 1 4 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=1.67%; rhoNL=2.03009; D(0)=0.16137 LONE 4 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=1.67%; rhoNL=2.03009; D(0)=0.16137 LONE 4 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 STR ! Wgt=1.51%; rhoNL=2.04581; D(0)=0.16199 LONE 4 3 7 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 STR ! Wgt=1.51%; rhoNL=2.04581; D(0)=0.16199 LONE 4 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=1.46%; rhoNL=2.03082; D(0)=0.16140 LONE 4 3 7 1 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=1.46%; rhoNL=2.03082; D(0)=0.16140 LONE 4 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=1.14%; rhoNL=2.11890; D(0)=0.16486 LONE 4 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 $END NBO analysis completed in 0.46 CPU seconds (1 wall second) 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-13362/535871/Gau-20766.EUF" Read unf file /scratch/webmo-13362/535871/Gau-20766.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H7Cl propyl 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= -578.740163795 dipole= 0.923219416356 0.126812722434 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C3H7Cl1\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C3H7Cl propyl chloride\\0,1\C\C,1,1.534054951\C,2,1.522836118,1,111.3 048391\Cl,3,1.820491576,2,111.8773244,1,180.,0\H,3,1.092598702,2,111.7 693432,1,-61.08717433,0\H,3,1.092598702,2,111.7693432,1,61.08717433,0\ H,2,1.096258695,1,110.1640318,3,121.2305614,0\H,2,1.096258695,1,110.16 40318,3,-121.2305614,0\H,1,1.095133883,2,110.620371,3,180.,0\H,1,1.096 607605,2,111.4904301,3,-60.24342516,0\H,1,1.096607605,2,111.4904301,3, 60.24342516,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-578.7401638\RMS D=1.343e-09\Dipole=-0.127662,0.,-0.9231024\Quadrupole=0.6385433,0.6753 175,-1.3138608,0.,-0.695159,0.\PG=CS [SG(C3H1Cl1),X(H6)]\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:35:16 2020.