Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535875/Gau-21752.inp" -scrdir="/scratch/webmo-13362/535875/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21753. 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; ------------------------------ C4H9Cl tert-butyl cholride C3v ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Cl 1 B13 2 A12 3 D11 0 Variables: B1 1.52831 B2 1.09393 B3 1.09393 B4 1.09768 B5 1.52831 B6 1.09393 B7 1.09768 B8 1.09393 B9 1.52831 B10 1.09393 B11 1.09393 B12 1.09768 B13 1.86411 A1 111.17171 A2 111.17171 A3 109.31124 A4 111.80908 A5 111.17178 A6 109.31129 A7 111.17177 A8 111.80908 A9 111.17178 A10 111.17177 A11 109.31129 A12 107.01796 D1 120.97966 D2 -119.51017 D3 -177.37128 D4 177.37124 D5 -63.11856 D6 56.39166 D7 56.39162 D8 -177.37124 D9 -56.39166 D10 63.11856 D11 -60.48983 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 1.528311 3 1 0 1.020095 0.000000 1.923400 4 1 0 -0.525077 0.874578 1.923400 5 1 0 -0.510269 -0.901525 1.891312 6 6 0 -1.417431 0.065077 -0.567790 7 1 0 -1.403529 0.111274 -1.660659 8 1 0 -1.970303 -0.834491 -0.267790 9 1 0 -1.954443 0.940203 -0.190350 10 6 0 0.785394 -1.181737 -0.567790 11 1 0 0.817845 -1.146039 -1.660659 12 1 0 1.812101 -1.191687 -0.190350 13 1 0 0.298730 -2.118780 -0.267790 14 17 0 0.878013 1.551240 -0.545571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528311 0.000000 3 H 2.177168 1.093933 0.000000 4 H 2.177168 1.093933 1.775512 0.000000 5 H 2.156428 1.097675 1.776454 1.776454 0.000000 6 C 1.528310 2.531203 3.485943 2.767240 2.793643 7 H 2.177169 3.485944 4.328027 3.768261 3.800023 8 H 2.156428 2.793644 3.800022 3.132237 2.607280 9 H 2.177168 2.767241 3.768261 2.552515 3.132238 10 C 1.528310 2.531203 2.767240 3.485943 2.793643 11 H 2.177169 3.485944 3.768261 4.328027 3.800023 12 H 2.177168 2.767241 2.552515 3.768261 3.132238 13 H 2.156428 2.793644 3.132237 3.800022 2.607280 14 Cl 1.864109 2.734638 2.919307 2.919307 3.725827 6 7 8 9 10 6 C 0.000000 7 H 1.093933 0.000000 8 H 1.097675 1.776454 0.000000 9 H 1.093933 1.775511 1.776454 0.000000 10 C 2.531202 2.767241 2.793643 3.485943 0.000000 11 H 2.767241 2.552516 3.132238 3.768262 1.093933 12 H 3.485943 3.768262 3.800022 4.328026 1.093933 13 H 2.793643 3.132238 2.607280 3.800022 1.097675 14 Cl 2.734637 2.919308 3.725827 2.919307 2.734637 11 12 13 14 11 H 0.000000 12 H 1.775511 0.000000 13 H 1.776454 1.776454 0.000000 14 Cl 2.919308 2.919307 3.725827 0.000000 Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 -0.000000 -0.000000 -0.370232 2 6 0 -0.000000 1.461391 -0.817525 3 1 0 -0.887756 1.986241 -0.452683 4 1 0 0.887756 1.986241 -0.452683 5 1 0 -0.000000 1.505314 -1.914321 6 6 0 1.265602 -0.730695 -0.817525 7 1 0 1.276257 -1.761940 -0.452683 8 1 0 1.303640 -0.752657 -1.914321 9 1 0 2.164013 -0.224301 -0.452683 10 6 0 -1.265602 -0.730695 -0.817525 11 1 0 -1.276257 -1.761940 -0.452683 12 1 0 -2.164013 -0.224301 -0.452683 13 1 0 -1.303640 -0.752657 -1.914321 14 17 0 0.000000 0.000000 1.493877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4979841 2.9521587 2.9521587 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 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 **** 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 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 **** 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 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 **** 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 **** 12 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 **** 13 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 **** 14 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.2742472438 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.86D-03 NBF= 61 36 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 61 36 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 (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=22380549. 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) = -618.059597547 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.51733 -10.26035 -10.18849 -10.18849 -10.18848 Alpha occ. eigenvalues -- -9.43385 -7.19731 -7.18820 -7.18820 -0.86036 Alpha occ. eigenvalues -- -0.75970 -0.70103 -0.70103 -0.55160 -0.46796 Alpha occ. eigenvalues -- -0.45331 -0.45331 -0.40434 -0.40434 -0.37779 Alpha occ. eigenvalues -- -0.35478 -0.35478 -0.34655 -0.28548 -0.28548 Alpha virt. eigenvalues -- 0.02006 0.07857 0.14237 0.14237 0.14352 Alpha virt. eigenvalues -- 0.15333 0.15333 0.18274 0.18274 0.20200 Alpha virt. eigenvalues -- 0.21639 0.22944 0.22944 0.37839 0.43762 Alpha virt. eigenvalues -- 0.47799 0.47799 0.49272 0.49272 0.54340 Alpha virt. eigenvalues -- 0.54340 0.55527 0.68439 0.68439 0.69434 Alpha virt. eigenvalues -- 0.71827 0.71827 0.73251 0.85057 0.87625 Alpha virt. eigenvalues -- 0.87625 0.88483 0.90748 0.90748 0.90948 Alpha virt. eigenvalues -- 0.92457 0.93831 0.93831 0.95027 0.97710 Alpha virt. eigenvalues -- 0.97710 1.05821 1.05821 1.18392 1.41911 Alpha virt. eigenvalues -- 1.41911 1.44351 1.44351 1.63436 1.71066 Alpha virt. eigenvalues -- 1.82963 1.82963 1.90607 1.95494 1.95494 Alpha virt. eigenvalues -- 2.07484 2.07484 2.10538 2.22154 2.23392 Alpha virt. eigenvalues -- 2.23392 2.25239 2.44987 2.48664 2.48664 Alpha virt. eigenvalues -- 2.67918 2.67918 4.11336 4.27691 4.27691 Alpha virt. eigenvalues -- 4.30549 4.54960 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -101.51733 -10.26035 -10.18849 -10.18849 -10.18848 1 1 C 1S -0.00001 0.99335 0.00000 0.00000 -0.00281 2 2S -0.00001 0.04979 0.00000 0.00000 -0.00017 3 2PX 0.00000 0.00000 0.00000 -0.00011 0.00000 4 2PY 0.00000 0.00000 -0.00011 0.00000 -0.00000 5 2PZ 0.00005 0.00060 -0.00000 0.00000 0.00003 6 3S 0.00020 -0.02311 -0.00000 0.00000 0.00511 7 3PX 0.00000 0.00000 0.00000 0.00241 0.00000 8 3PY 0.00000 0.00000 0.00241 0.00000 0.00000 9 3PZ 0.00006 0.00020 0.00000 0.00000 -0.00054 10 4XX -0.00001 -0.00836 0.00014 0.00000 -0.00039 11 4YY -0.00001 -0.00836 -0.00014 0.00000 -0.00039 12 4ZZ -0.00001 -0.00845 0.00000 0.00000 -0.00023 13 4XY 0.00000 0.00000 0.00000 0.00016 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 15 4YZ -0.00000 -0.00000 0.00012 0.00000 0.00000 16 2 C 1S -0.00000 0.00142 0.81076 0.00000 0.57319 17 2S 0.00001 -0.00023 0.04117 0.00000 0.02861 18 2PX 0.00000 0.00000 0.00000 -0.00016 0.00000 19 2PY 0.00001 -0.00001 -0.00022 0.00000 -0.00000 20 2PZ -0.00001 -0.00001 -0.00007 0.00000 0.00003 21 3S 0.00002 0.00552 -0.01463 0.00000 -0.00855 22 3PX 0.00000 0.00000 0.00000 0.00079 0.00000 23 3PY 0.00004 -0.00224 0.00122 0.00000 0.00009 24 3PZ -0.00005 0.00076 0.00017 0.00000 -0.00044 25 4XX -0.00002 -0.00012 -0.00737 0.00000 -0.00533 26 4YY -0.00002 -0.00037 -0.00749 0.00000 -0.00536 27 4ZZ -0.00002 -0.00011 -0.00736 0.00000 -0.00539 28 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 30 4YZ 0.00001 0.00011 0.00004 0.00000 0.00003 31 3 H 1S 0.00001 -0.00017 -0.00000 0.00005 -0.00006 32 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0.00002 0.09658 0.03380 -0.00001 -0.00000 78 2S 0.00002 0.06173 0.00071 0.00007 0.00002 79 14 Cl 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 80 2S 0.00000 0.00000 0.00006 0.00003 0.00001 81 2PX 0.00000 0.00000 0.00007 0.00001 0.00003 82 2PY -0.00000 0.00000 0.00002 0.00003 0.00001 83 2PZ 0.00000 0.00000 0.00008 0.00006 0.00002 84 3S -0.00001 -0.00015 -0.00086 -0.00024 -0.00008 85 3PX -0.00004 -0.00020 -0.00369 -0.00024 -0.00099 86 3PY -0.00000 -0.00007 -0.00123 -0.00099 -0.00043 87 3PZ -0.00007 -0.00043 -0.00350 -0.00231 -0.00077 88 4S -0.00004 -0.00090 0.00060 0.00029 0.00010 89 4PX -0.00038 -0.00179 -0.01093 0.00028 -0.00192 90 4PY -0.00001 -0.00060 -0.00364 -0.00192 -0.00136 91 4PZ -0.00044 -0.00320 -0.00646 -0.00308 -0.00103 92 5XX 0.00000 0.00000 0.00007 0.00000 0.00002 93 5YY -0.00000 -0.00000 0.00003 0.00003 -0.00001 94 5ZZ 0.00000 -0.00000 -0.00025 -0.00009 -0.00003 95 5XY -0.00000 0.00000 0.00001 0.00000 0.00000 96 5XZ 0.00001 0.00002 0.00005 0.00004 0.00003 97 5YZ 0.00000 0.00001 0.00002 0.00003 -0.00002 66 67 68 69 70 66 3PZ 0.08553 67 4XX 0.00000 0.00138 68 4YY 0.00000 -0.00010 0.00152 69 4ZZ 0.00000 -0.00020 -0.00020 0.00183 70 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00089 71 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 73 11 H 1S 0.00686 -0.00093 0.00586 -0.00077 0.00000 74 2S 0.00613 -0.00231 0.00519 -0.00154 0.00000 75 12 H 1S 0.00686 0.00298 -0.00048 -0.00077 0.00243 76 2S 0.00613 0.00333 -0.00093 -0.00154 0.00048 77 13 H 1S 0.06248 -0.00093 -0.00089 0.00760 -0.00000 78 2S 0.06148 -0.00245 -0.00250 0.00664 0.00000 79 14 Cl 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 80 2S 0.00017 0.00000 0.00000 -0.00000 0.00000 81 2PX 0.00001 0.00000 0.00000 -0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 83 2PZ 0.00012 0.00000 0.00000 -0.00000 0.00000 84 3S -0.00174 -0.00000 -0.00000 0.00001 -0.00000 85 3PX 0.00011 -0.00000 -0.00000 0.00003 -0.00000 86 3PY 0.00004 -0.00000 -0.00000 0.00001 0.00000 87 3PZ -0.00361 -0.00002 -0.00001 0.00008 -0.00000 88 4S -0.00154 -0.00002 -0.00001 0.00003 -0.00000 89 4PX -0.00083 -0.00006 -0.00009 0.00031 -0.00000 90 4PY -0.00028 -0.00006 -0.00000 0.00010 -0.00000 91 4PZ -0.00544 -0.00023 -0.00013 0.00054 -0.00002 92 5XX 0.00007 0.00000 0.00000 -0.00000 -0.00000 93 5YY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 5ZZ -0.00014 -0.00000 -0.00000 0.00000 0.00000 95 5XY 0.00002 -0.00000 0.00000 -0.00000 0.00000 96 5XZ 0.00017 -0.00000 0.00000 -0.00000 0.00000 97 5YZ 0.00006 0.00000 -0.00000 -0.00000 -0.00000 71 72 73 74 75 71 4XZ 0.00041 72 4YZ -0.00000 0.00043 73 11 H 1S 0.00000 0.00151 0.21107 74 2S 0.00000 0.00029 0.10204 0.12910 75 12 H 1S 0.00116 0.00034 -0.00041 -0.00579 0.21107 76 2S 0.00023 0.00007 -0.00579 -0.01504 0.10204 77 13 H 1S 0.00001 0.00000 -0.00042 -0.00572 -0.00042 78 2S 0.00001 0.00000 -0.00650 -0.01579 -0.00650 79 14 Cl 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 80 2S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 82 2PY -0.00000 0.00000 0.00000 -0.00001 0.00000 83 2PZ -0.00000 -0.00000 0.00000 0.00001 0.00000 84 3S -0.00000 -0.00000 -0.00000 -0.00012 -0.00000 85 3PX 0.00000 0.00000 -0.00001 -0.00023 -0.00002 86 3PY 0.00000 -0.00000 -0.00001 0.00057 -0.00000 87 3PZ 0.00004 0.00001 -0.00001 -0.00062 -0.00001 88 4S -0.00003 -0.00001 -0.00003 0.00013 -0.00003 89 4PX 0.00000 0.00001 -0.00019 -0.00063 -0.00039 90 4PY 0.00001 0.00000 -0.00021 0.00226 -0.00002 91 4PZ 0.00009 0.00003 -0.00037 -0.00153 -0.00037 92 5XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 5YY -0.00000 -0.00000 0.00000 0.00003 -0.00000 94 5ZZ 0.00000 0.00000 -0.00000 -0.00005 -0.00000 95 5XY 0.00000 -0.00000 0.00000 0.00001 -0.00000 96 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00000 97 5YZ 0.00000 -0.00000 -0.00000 -0.00002 0.00000 76 77 78 79 80 76 2S 0.12910 77 13 H 1S -0.00572 0.21157 78 2S -0.01579 0.10824 0.14718 79 14 Cl 1S -0.00000 0.00000 0.00000 2.16074 80 2S 0.00001 -0.00000 -0.00000 -0.16515 2.39045 81 2PX -0.00001 -0.00000 -0.00000 0.00000 0.00000 82 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 83 2PZ 0.00001 -0.00000 -0.00000 0.00000 0.00000 84 3S -0.00012 0.00000 0.00006 0.00054 -0.15078 85 3PX 0.00042 0.00000 0.00014 0.00000 0.00000 86 3PY -0.00007 0.00000 0.00005 0.00000 0.00000 87 3PZ -0.00062 0.00000 0.00044 0.00000 0.00000 88 4S 0.00013 0.00002 0.00007 0.00236 -0.07483 89 4PX 0.00187 0.00006 0.00112 0.00000 0.00000 90 4PY -0.00024 0.00002 0.00037 0.00000 0.00000 91 4PZ -0.00153 0.00024 0.00285 0.00000 0.00000 92 5XX 0.00004 -0.00000 -0.00000 0.00006 -0.00372 93 5YY -0.00000 0.00000 -0.00000 0.00006 -0.00372 94 5ZZ -0.00005 0.00000 0.00001 0.00006 -0.00502 95 5XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 96 5XZ -0.00003 -0.00000 -0.00000 0.00000 -0.00000 97 5YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 81 82 83 84 85 81 2PX 2.12632 82 2PY 0.00000 2.12632 83 2PZ 0.00000 0.00000 2.07618 84 3S 0.00000 0.00000 0.00000 1.21520 85 3PX -0.11616 -0.00000 -0.00000 0.00000 1.05737 86 3PY -0.00000 -0.11616 -0.00000 0.00000 0.00000 87 3PZ -0.00000 -0.00000 -0.07378 0.00000 0.00000 88 4S 0.00000 0.00000 0.00000 0.43809 0.00000 89 4PX -0.01760 -0.00000 -0.00000 0.00000 0.36715 90 4PY -0.00000 -0.01760 -0.00000 0.00000 0.00000 91 4PZ -0.00000 -0.00000 -0.00852 0.00000 0.00000 92 5XX 0.00000 0.00000 0.00000 -0.01499 0.00000 93 5YY 0.00000 0.00000 0.00000 -0.01499 0.00000 94 5ZZ 0.00000 0.00000 0.00000 -0.00115 0.00000 95 5XY 0.00000 0.00000 0.00000 -0.00000 0.00000 96 5XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 97 5YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 86 87 88 89 90 86 3PY 1.05737 87 3PZ 0.00000 0.72781 88 4S 0.00000 0.00000 0.26816 89 4PX 0.00000 0.00000 0.00000 0.32982 90 4PY 0.36715 0.00000 0.00000 0.00000 0.32982 91 4PZ 0.00000 0.16335 0.00000 0.00000 0.00000 92 5XX 0.00000 0.00000 -0.00216 0.00000 0.00000 93 5YY 0.00000 0.00000 -0.00216 0.00000 0.00000 94 5ZZ 0.00000 0.00000 -0.00789 0.00000 0.00000 95 5XY 0.00000 0.00000 -0.00000 0.00000 0.00000 96 5XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 97 5YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 91 92 93 94 95 91 4PZ 0.10095 92 5XX 0.00000 0.00144 93 5YY 0.00000 0.00045 0.00144 94 5ZZ 0.00000 -0.00036 -0.00036 0.00672 95 5XY 0.00000 0.00000 0.00000 -0.00000 0.00006 96 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 5YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 96 97 96 5XZ 0.00115 97 5YZ 0.00000 0.00115 Gross orbital populations: 1 1 1 C 1S 1.99261 2 2S 0.69606 3 2PX 0.73173 4 2PY 0.73173 5 2PZ 0.50094 6 3S 0.62200 7 3PX 0.24104 8 3PY 0.24104 9 3PZ 0.25610 10 4XX -0.00207 11 4YY -0.00207 12 4ZZ 0.00113 13 4XY 0.01155 14 4XZ 0.00820 15 4YZ 0.00820 16 2 C 1S 1.99191 17 2S 0.67988 18 2PX 0.72822 19 2PY 0.68516 20 2PZ 0.71465 21 3S 0.63063 22 3PX 0.36468 23 3PY 0.26601 24 3PZ 0.33586 25 4XX 0.00612 26 4YY -0.00221 27 4ZZ 0.00698 28 4XY 0.00983 29 4XZ 0.00320 30 4YZ 0.00365 31 3 H 1S 0.52496 32 2S 0.31035 33 4 H 1S 0.52496 34 2S 0.31035 35 5 H 1S 0.52511 36 2S 0.32586 37 6 C 1S 1.99191 38 2S 0.67988 39 2PX 0.69592 40 2PY 0.71745 41 2PZ 0.71465 42 3S 0.63063 43 3PX 0.29068 44 3PY 0.34001 45 3PZ 0.33586 46 4XX 0.00121 47 4YY 0.00538 48 4ZZ 0.00698 49 4XY 0.00716 50 4XZ 0.00354 51 4YZ 0.00331 52 7 H 1S 0.52496 53 2S 0.31035 54 8 H 1S 0.52511 55 2S 0.32586 56 9 H 1S 0.52496 57 2S 0.31035 58 10 C 1S 1.99191 59 2S 0.67988 60 2PX 0.69592 61 2PY 0.71745 62 2PZ 0.71465 63 3S 0.63063 64 3PX 0.29068 65 3PY 0.34001 66 3PZ 0.33586 67 4XX 0.00121 68 4YY 0.00538 69 4ZZ 0.00698 70 4XY 0.00716 71 4XZ 0.00354 72 4YZ 0.00331 73 11 H 1S 0.52496 74 2S 0.31035 75 12 H 1S 0.52496 76 2S 0.31035 77 13 H 1S 0.52511 78 2S 0.32586 79 14 Cl 1S 1.99865 80 2S 1.98805 81 2PX 1.99233 82 2PY 1.99233 83 2PZ 1.98846 84 3S 1.45967 85 3PX 1.31093 86 3PY 1.31093 87 3PZ 0.97502 88 4S 0.54541 89 4PX 0.65832 90 4PY 0.65832 91 4PZ 0.27039 92 5XX -0.02163 93 5YY -0.02163 94 5ZZ 0.01093 95 5XY 0.00017 96 5XZ 0.00333 97 5YZ 0.00333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946242 0.365413 -0.030260 -0.030260 -0.028018 0.365413 2 C 0.365413 5.149685 0.373322 0.373322 0.357671 -0.059741 3 H -0.030260 0.373322 0.544256 -0.027028 -0.028423 0.005260 4 H -0.030260 0.373322 -0.027028 0.544256 -0.028423 -0.004304 5 H -0.028018 0.357671 -0.028423 -0.028423 0.575216 -0.003475 6 C 0.365413 -0.059741 0.005260 -0.004304 -0.003475 5.149685 7 H -0.030260 0.005260 -0.000175 -0.000043 -0.000067 0.373322 8 H -0.028018 -0.003475 -0.000067 -0.000027 0.002313 0.357671 9 H -0.030260 -0.004304 -0.000043 0.003878 -0.000027 0.373322 10 C 0.365413 -0.059741 -0.004304 0.005260 -0.003475 -0.059741 11 H -0.030260 0.005260 -0.000043 -0.000175 -0.000067 -0.004304 12 H -0.030260 -0.004304 0.003878 -0.000043 -0.000027 0.005260 13 H -0.028018 -0.003475 -0.000027 -0.000067 0.002313 -0.003475 14 Cl 0.261307 -0.070306 -0.001034 -0.001034 0.005453 -0.070306 7 8 9 10 11 12 1 C -0.030260 -0.028018 -0.030260 0.365413 -0.030260 -0.030260 2 C 0.005260 -0.003475 -0.004304 -0.059741 0.005260 -0.004304 3 H -0.000175 -0.000067 -0.000043 -0.004304 -0.000043 0.003878 4 H -0.000043 -0.000027 0.003878 0.005260 -0.000175 -0.000043 5 H -0.000067 0.002313 -0.000027 -0.003475 -0.000067 -0.000027 6 C 0.373322 0.357671 0.373322 -0.059741 -0.004304 0.005260 7 H 0.544256 -0.028423 -0.027028 -0.004304 0.003878 -0.000043 8 H -0.028423 0.575216 -0.028423 -0.003475 -0.000027 -0.000067 9 H -0.027028 -0.028423 0.544256 0.005260 -0.000043 -0.000175 10 C -0.004304 -0.003475 0.005260 5.149685 0.373322 0.373322 11 H 0.003878 -0.000027 -0.000043 0.373322 0.544256 -0.027028 12 H -0.000043 -0.000067 -0.000175 0.373322 -0.027028 0.544256 13 H -0.000027 0.002313 -0.000067 0.357671 -0.028423 -0.028423 14 Cl -0.001034 0.005453 -0.001034 -0.070306 -0.001034 -0.001034 13 14 1 C -0.028018 0.261307 2 C -0.003475 -0.070306 3 H -0.000027 -0.001034 4 H -0.000067 -0.001034 5 H 0.002313 0.005453 6 C -0.003475 -0.070306 7 H -0.000027 -0.001034 8 H 0.002313 0.005453 9 H -0.000067 -0.001034 10 C 0.357671 -0.070306 11 H -0.028423 -0.001034 12 H -0.028423 -0.001034 13 H 0.575216 0.005453 14 Cl 0.005453 17.062771 Mulliken charges: 1 1 C -0.038176 2 C -0.424586 3 H 0.164689 4 H 0.164689 5 H 0.149038 6 C -0.424586 7 H 0.164689 8 H 0.149038 9 H 0.164689 10 C -0.424586 11 H 0.164689 12 H 0.164689 13 H 0.149038 14 Cl -0.123314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038176 2 C 0.053830 6 C 0.053830 10 C 0.053830 14 Cl -0.123314 Electronic spatial extent (au): = 576.3348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.4427 Tot= 2.4427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7944 YY= -38.7944 ZZ= -41.2247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8101 YY= 0.8101 ZZ= -1.6202 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.9640 ZZZ= 1.7173 XYY= 0.0000 XXY= 0.9640 XXZ= 1.3246 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3246 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.0914 YYYY= -215.0914 ZZZZ= -317.9938 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0554 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.6971 XXZZ= -95.2487 YYZZ= -95.2487 XXYZ= 0.0554 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.392742472438D+02 E-N=-1.936719968711D+03 KE= 6.150223799213D+02 Symmetry A' KE= 5.260797206222D+02 Symmetry A" KE= 8.894265929913D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.517326 136.907076 2 (A1)--O -10.260352 15.893416 3 (E)--O -10.188494 15.882495 4 (E)--O -10.188494 15.882495 5 (A1)--O -10.188482 15.880349 6 (A1)--O -9.433847 21.547107 7 (A1)--O -7.197311 20.533241 8 (E)--O -7.188202 20.552604 9 (E)--O -7.188202 20.552604 10 (A1)--O -0.860361 1.871782 11 (A1)--O -0.759701 2.450411 12 (E)--O -0.701034 1.341468 13 (E)--O -0.701034 1.341468 14 (A1)--O -0.551599 1.567953 15 (A1)--O -0.467961 1.175757 16 (E)--O -0.453312 1.025950 17 (E)--O -0.453312 1.025950 18 (E)--O -0.404337 1.035531 19 (E)--O -0.404337 1.035531 20 (A2)--O -0.377789 1.077446 21 (E)--O -0.354781 1.284558 22 (E)--O -0.354781 1.284558 23 (A1)--O -0.346554 1.818885 24 (E)--O -0.285485 2.271277 25 (E)--O -0.285485 2.271277 26 (A1)--V 0.020057 2.046445 27 (A1)--V 0.078567 0.933535 28 (E)--V 0.142373 0.984387 29 (E)--V 0.142373 0.984387 30 (A1)--V 0.143520 1.043811 31 (E)--V 0.153331 1.143247 32 (E)--V 0.153331 1.143247 33 (E)--V 0.182742 0.962670 34 (E)--V 0.182742 0.962670 35 (A1)--V 0.202005 1.595729 36 (A2)--V 0.216386 1.043457 37 (E)--V 0.229445 1.299164 38 (E)--V 0.229445 1.299164 39 (A1)--V 0.378389 1.957411 40 (A1)--V 0.437619 2.502156 41 (E)--V 0.477986 2.645745 42 (E)--V 0.477986 2.645745 43 (E)--V 0.492721 1.756147 44 (E)--V 0.492721 1.756147 45 (E)--V 0.543396 1.788684 46 (E)--V 0.543396 1.788684 47 (A1)--V 0.555270 2.649068 48 (E)--V 0.684389 2.698480 49 (E)--V 0.684389 2.698480 50 (A1)--V 0.694337 2.219554 51 (E)--V 0.718266 2.078708 52 (E)--V 0.718266 2.078708 53 (A1)--V 0.732510 2.349599 54 (A2)--V 0.850575 2.443523 55 (E)--V 0.876245 2.404735 56 (E)--V 0.876245 2.404735 57 (A2)--V 0.884830 2.069884 58 (E)--V 0.907482 2.586161 59 (E)--V 0.907482 2.586161 60 (A1)--V 0.909482 2.729617 61 (A1)--V 0.924575 2.691788 62 (E)--V 0.938306 2.626686 63 (E)--V 0.938306 2.626686 64 (A1)--V 0.950273 2.387861 65 (E)--V 0.977101 2.717699 66 (E)--V 0.977101 2.717699 67 (E)--V 1.058207 2.682548 68 (E)--V 1.058207 2.682548 69 (A1)--V 1.183923 2.794091 70 (E)--V 1.419108 2.600782 71 (E)--V 1.419108 2.600782 72 (E)--V 1.443514 2.525224 73 (E)--V 1.443514 2.525224 74 (A1)--V 1.634362 2.926768 75 (A2)--V 1.710659 2.906675 76 (E)--V 1.829631 3.261060 77 (E)--V 1.829631 3.261060 78 (A1)--V 1.906067 3.380157 79 (E)--V 1.954942 3.244127 80 (E)--V 1.954942 3.244127 81 (E)--V 2.074842 3.347018 82 (E)--V 2.074842 3.347018 83 (A1)--V 2.105385 3.441268 84 (A1)--V 2.221543 3.586343 85 (E)--V 2.233925 3.610336 86 (E)--V 2.233925 3.610336 87 (A2)--V 2.252388 3.626456 88 (A1)--V 2.449872 4.097385 89 (E)--V 2.486640 3.860032 90 (E)--V 2.486640 3.860032 91 (E)--V 2.679181 4.315803 92 (E)--V 2.679181 4.315803 93 (A1)--V 4.113361 10.481411 94 (E)--V 4.276912 10.291945 95 (E)--V 4.276912 10.291945 96 (A1)--V 4.305492 14.541642 97 (A1)--V 4.549604 10.538717 Total kinetic energy from orbitals= 6.150223799213D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/535875/Gau-21753.EIn" output file "/scratch/webmo-13362/535875/Gau-21753.EOu" message file "/scratch/webmo-13362/535875/Gau-21753.EMs" fchk file "/scratch/webmo-13362/535875/Gau-21753.EFC" mat. el file "/scratch/webmo-13362/535875/Gau-21753.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/535875/Gau-21753.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 39 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 39 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 39 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 97 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 97 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 97 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 117 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 14 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 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 14 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 56 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 14 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 14 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 14 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 14 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 14 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 14 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 14 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 14 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 42 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 42 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 4753 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4753 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4753 length 4753 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4753 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 9409 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 14259 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 97 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 9409 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4753 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4753 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4753 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4753 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: C4H9Cl tert-butyl cholride C3v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.26030 2 C 1 s Val( 2s) 0.98033 -0.20588 3 C 1 s Ryd( 3s) 0.00118 1.36389 4 C 1 s Ryd( 4s) 0.00005 4.37516 5 C 1 px Val( 2p) 1.06862 -0.08727 6 C 1 px Ryd( 3p) 0.00517 0.74517 7 C 1 py Val( 2p) 1.06862 -0.08727 8 C 1 py Ryd( 3p) 0.00517 0.74517 9 C 1 pz Val( 2p) 0.85762 -0.13043 10 C 1 pz Ryd( 3p) 0.00458 0.82611 11 C 1 dxy Ryd( 3d) 0.00093 2.18019 12 C 1 dxz Ryd( 3d) 0.00083 1.98385 13 C 1 dyz Ryd( 3d) 0.00083 1.98385 14 C 1 dx2y2 Ryd( 3d) 0.00093 2.18019 15 C 1 dz2 Ryd( 3d) 0.00226 2.03378 16 C 2 s Cor( 1s) 1.99999 -10.18845 17 C 2 s Val( 2s) 1.10395 -0.19365 18 C 2 s Ryd( 3s) 0.00068 1.32137 19 C 2 s Ryd( 4s) 0.00003 4.17884 20 C 2 px Val( 2p) 1.26092 -0.09425 21 C 2 px Ryd( 3p) 0.00272 0.71252 22 C 2 py Val( 2p) 1.09144 -0.07329 23 C 2 py Ryd( 3p) 0.00147 0.57273 24 C 2 pz Val( 2p) 1.22493 -0.09261 25 C 2 pz Ryd( 3p) 0.00226 0.65743 26 C 2 dxy Ryd( 3d) 0.00108 2.06634 27 C 2 dxz Ryd( 3d) 0.00054 1.92876 28 C 2 dyz Ryd( 3d) 0.00034 1.92411 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.07289 30 C 2 dz2 Ryd( 3d) 0.00161 2.17338 31 H 3 s Val( 1s) 0.75148 0.10168 32 H 3 s Ryd( 2s) 0.00100 0.66430 33 H 4 s Val( 1s) 0.75148 0.10168 34 H 4 s Ryd( 2s) 0.00100 0.66430 35 H 5 s Val( 1s) 0.76188 0.08427 36 H 5 s Ryd( 2s) 0.00101 0.66751 37 C 6 s Cor( 1s) 1.99999 -10.18845 38 C 6 s Val( 2s) 1.10395 -0.19365 39 C 6 s Ryd( 3s) 0.00068 1.32137 40 C 6 s Ryd( 4s) 0.00003 4.17884 41 C 6 px Val( 2p) 1.13381 -0.07853 42 C 6 px Ryd( 3p) 0.00178 0.60768 43 C 6 py Val( 2p) 1.21855 -0.08901 44 C 6 py Ryd( 3p) 0.00241 0.67757 45 C 6 pz Val( 2p) 1.22493 -0.09261 46 C 6 pz Ryd( 3p) 0.00226 0.65743 47 C 6 dxy Ryd( 3d) 0.00090 2.07125 48 C 6 dxz Ryd( 3d) 0.00039 1.92527 49 C 6 dyz Ryd( 3d) 0.00049 1.92760 50 C 6 dx2y2 Ryd( 3d) 0.00102 2.06797 51 C 6 dz2 Ryd( 3d) 0.00161 2.17338 52 H 7 s Val( 1s) 0.75148 0.10168 53 H 7 s Ryd( 2s) 0.00100 0.66430 54 H 8 s Val( 1s) 0.76188 0.08427 55 H 8 s Ryd( 2s) 0.00101 0.66751 56 H 9 s Val( 1s) 0.75148 0.10168 57 H 9 s Ryd( 2s) 0.00100 0.66430 58 C 10 s Cor( 1s) 1.99999 -10.18845 59 C 10 s Val( 2s) 1.10395 -0.19365 60 C 10 s Ryd( 3s) 0.00068 1.32137 61 C 10 s Ryd( 4s) 0.00003 4.17884 62 C 10 px Val( 2p) 1.13381 -0.07853 63 C 10 px Ryd( 3p) 0.00178 0.60768 64 C 10 py Val( 2p) 1.21855 -0.08901 65 C 10 py Ryd( 3p) 0.00241 0.67757 66 C 10 pz Val( 2p) 1.22493 -0.09261 67 C 10 pz Ryd( 3p) 0.00226 0.65743 68 C 10 dxy Ryd( 3d) 0.00090 2.07125 69 C 10 dxz Ryd( 3d) 0.00039 1.92527 70 C 10 dyz Ryd( 3d) 0.00049 1.92760 71 C 10 dx2y2 Ryd( 3d) 0.00102 2.06797 72 C 10 dz2 Ryd( 3d) 0.00161 2.17338 73 H 11 s Val( 1s) 0.75148 0.10168 74 H 11 s Ryd( 2s) 0.00100 0.66430 75 H 12 s Val( 1s) 0.75148 0.10168 76 H 12 s Ryd( 2s) 0.00100 0.66430 77 H 13 s Val( 1s) 0.76188 0.08427 78 H 13 s Ryd( 2s) 0.00101 0.66751 79 Cl 14 s Cor( 1s) 2.00000 -101.42400 80 Cl 14 s Cor( 2s) 1.99999 -9.52689 81 Cl 14 s Val( 3s) 1.87076 -0.70295 82 Cl 14 s Ryd( 4s) 0.00207 0.59242 83 Cl 14 s Ryd( 5s) 0.00000 4.28248 84 Cl 14 px Cor( 2p) 2.00000 -7.18816 85 Cl 14 px Val( 3p) 1.97629 -0.28981 86 Cl 14 px Ryd( 4p) 0.00124 0.53207 87 Cl 14 py Cor( 2p) 2.00000 -7.18816 88 Cl 14 py Val( 3p) 1.97629 -0.28981 89 Cl 14 py Ryd( 4p) 0.00124 0.53207 90 Cl 14 pz Cor( 2p) 1.99999 -7.19728 91 Cl 14 pz Val( 3p) 1.28366 -0.24326 92 Cl 14 pz Ryd( 4p) 0.00269 0.51155 93 Cl 14 dxy Ryd( 3d) 0.00006 0.91762 94 Cl 14 dxz Ryd( 3d) 0.00108 1.01827 95 Cl 14 dyz Ryd( 3d) 0.00108 1.01827 96 Cl 14 dx2y2 Ryd( 3d) 0.00006 0.91762 97 Cl 14 dz2 Ryd( 3d) 0.00443 1.19212 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.00290 1.99999 3.97518 0.02193 5.99710 C 2 -0.69281 1.99999 4.68124 0.01158 6.69281 H 3 0.24752 0.00000 0.75148 0.00100 0.75248 H 4 0.24752 0.00000 0.75148 0.00100 0.75248 H 5 0.23711 0.00000 0.76188 0.00101 0.76289 C 6 -0.69281 1.99999 4.68124 0.01158 6.69281 H 7 0.24752 0.00000 0.75148 0.00100 0.75248 H 8 0.23711 0.00000 0.76188 0.00101 0.76289 H 9 0.24752 0.00000 0.75148 0.00100 0.75248 C 10 -0.69281 1.99999 4.68124 0.01158 6.69281 H 11 0.24752 0.00000 0.75148 0.00100 0.75248 H 12 0.24752 0.00000 0.75148 0.00100 0.75248 H 13 0.23711 0.00000 0.76188 0.00101 0.76289 Cl 14 -0.12092 9.99998 7.10699 0.01395 17.12092 ==================================================================== * Total * 0.00000 17.99995 31.92042 0.07962 50.00000 Natural Population --------------------------------------------------------- Core 17.99995 ( 99.9997% of 18) Valence 31.92042 ( 99.7513% of 32) Natural Minimal Basis 49.92038 ( 99.8408% of 50) Natural Rydberg Basis 0.07962 ( 0.1592% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 2.99)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.10)2p( 3.58)3p( 0.01) H 3 1s( 0.75) H 4 1s( 0.75) H 5 1s( 0.76) C 6 [core]2s( 1.10)2p( 3.58)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.76) H 9 1s( 0.75) C 10 [core]2s( 1.10)2p( 3.58)3p( 0.01) H 11 1s( 0.75) H 12 1s( 0.75) H 13 1s( 0.76) Cl 14 [core]3s( 1.87)3p( 5.24)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 49.75135 0.24865 9 13 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99995 (100.000% of 18) Valence Lewis 31.75140 ( 99.223% of 32) ================== ============================= Total Lewis 49.75135 ( 99.503% of 50) ----------------------------------------------------- Valence non-Lewis 0.19797 ( 0.396% of 50) Rydberg non-Lewis 0.05068 ( 0.101% of 50) ================== ============================= Total non-Lewis 0.24865 ( 0.497% of 50) ------------------------------------------------------- (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 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1)Cl 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 2)Cl 14 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 3)Cl 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 4)Cl 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 5)Cl 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99491) LP ( 1)Cl 14 s( 85.05%)p 0.18( 14.95%)d 0.00( 0.01%) 0.0000 0.0000 0.9222 0.0089 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3864 -0.0108 0.0000 0.0000 0.0000 0.0000 -0.0076 11. (1.97685) LP ( 2)Cl 14 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 0.9999 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0112 0.0000 0.0000 0.0000 12. (1.97685) LP ( 3)Cl 14 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 0.9999 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0007 0.0000 13. (1.98444) BD ( 1) C 1- C 2 ( 51.60%) 0.7183* C 1 s( 28.64%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 0.5351 -0.0069 -0.0004 0.0000 0.0000 0.8161 0.0118 -0.2164 0.0043 0.0000 0.0000 -0.0098 -0.0183 -0.0100 ( 48.40%) 0.6957* C 2 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.06%) 0.0000 0.5352 -0.0079 -0.0042 0.0000 0.0000 -0.8028 -0.0028 0.2613 0.0097 0.0000 0.0000 -0.0123 -0.0202 -0.0093 14. (1.98444) BD ( 1) C 1- C 6 ( 51.60%) 0.7183* C 1 s( 28.64%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 0.5351 -0.0069 -0.0004 0.7068 0.0102 -0.4081 -0.0059 -0.2164 0.0043 -0.0158 -0.0085 0.0049 0.0091 -0.0100 ( 48.40%) 0.6957* C 6 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.06%) 0.0000 0.5352 -0.0079 -0.0042 -0.6952 -0.0024 0.4014 0.0014 0.2613 0.0097 -0.0175 -0.0107 0.0062 0.0101 -0.0093 15. (1.98444) BD ( 1) C 1- C 10 ( 51.60%) 0.7183* C 1 s( 28.64%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 0.5351 -0.0069 -0.0004 -0.7068 -0.0102 -0.4081 -0.0059 -0.2164 0.0043 0.0158 0.0085 0.0049 0.0091 -0.0100 ( 48.40%) 0.6957* C 10 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.06%) 0.0000 0.5352 -0.0079 -0.0042 0.6952 0.0024 0.4014 0.0014 0.2613 0.0097 0.0175 0.0107 0.0062 0.0101 -0.0093 16. (1.97752) BD ( 1) C 1-Cl 14 ( 42.31%) 0.6505* C 1 s( 14.19%)p 6.03( 85.62%)d 0.01( 0.19%) 0.0000 0.3754 0.0311 0.0018 0.0000 0.0000 0.0000 0.0000 0.9249 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0436 ( 57.69%) 0.7595*Cl 14 s( 15.07%)p 5.61( 84.56%)d 0.02( 0.37%) 0.0000 0.0000 0.3863 -0.0387 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9186 0.0426 0.0000 0.0000 0.0000 0.0000 0.0607 17. (1.98930) BD ( 1) C 2- H 3 ( 62.41%) 0.7900* C 2 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 0.4902 0.0007 0.0011 -0.7066 0.0109 0.4200 0.0139 0.2877 -0.0063 -0.0188 -0.0146 0.0070 0.0125 -0.0097 ( 37.59%) 0.6131* H 3 s(100.00%) 1.0000 0.0009 18. (1.98930) BD ( 1) C 2- H 4 ( 62.41%) 0.7900* C 2 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 0.4902 0.0007 0.0011 0.7066 -0.0109 0.4200 0.0139 0.2877 -0.0063 0.0188 0.0146 0.0070 0.0125 -0.0097 ( 37.59%) 0.6131* H 4 s(100.00%) 1.0000 0.0009 19. (1.97871) BD ( 1) C 2- H 5 ( 61.80%) 0.7861* C 2 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 0.4822 0.0031 0.0014 0.0000 0.0000 0.0363 0.0204 -0.8745 -0.0003 0.0000 0.0000 0.0013 -0.0011 0.0303 ( 38.20%) 0.6181* H 5 s(100.00%) 1.0000 0.0013 20. (1.98930) BD ( 1) C 6- H 7 ( 62.41%) 0.7900* C 6 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 0.4902 0.0007 0.0011 0.0104 0.0175 -0.8220 0.0025 0.2877 -0.0063 0.0014 -0.0012 -0.0162 -0.0225 -0.0097 ( 37.59%) 0.6131* H 7 s(100.00%) 1.0000 0.0009 21. (1.97871) BD ( 1) C 6- H 8 ( 61.80%) 0.7861* C 6 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 0.4822 0.0031 0.0014 0.0315 0.0177 -0.0182 -0.0102 -0.8745 -0.0003 -0.0009 0.0011 -0.0007 0.0005 0.0303 ( 38.20%) 0.6181* H 8 s(100.00%) 1.0000 0.0013 22. (1.98930) BD ( 1) C 6- H 9 ( 62.41%) 0.7900* C 6 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 0.4902 0.0007 0.0011 0.7171 0.0066 0.4019 -0.0164 0.2877 -0.0063 0.0202 0.0134 0.0091 0.0100 -0.0097 ( 37.59%) 0.6131* H 9 s(100.00%) 1.0000 0.0009 23. (1.98930) BD ( 1) C 10- H 11 ( 62.41%) 0.7900* C 10 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 0.4902 0.0007 0.0011 -0.0104 -0.0175 -0.8220 0.0025 0.2877 -0.0063 -0.0014 0.0012 -0.0162 -0.0225 -0.0097 ( 37.59%) 0.6131* H 11 s(100.00%) 1.0000 0.0009 24. (1.98930) BD ( 1) C 10- H 12 ( 62.41%) 0.7900* C 10 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 0.4902 0.0007 0.0011 -0.7171 -0.0066 0.4019 -0.0164 0.2877 -0.0063 -0.0202 -0.0134 0.0091 0.0100 -0.0097 ( 37.59%) 0.6131* H 12 s(100.00%) 1.0000 0.0009 25. (1.97871) BD ( 1) C 10- H 13 ( 61.80%) 0.7861* C 10 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 0.4822 0.0031 0.0014 -0.0315 -0.0177 -0.0182 -0.0102 -0.8745 -0.0003 0.0009 -0.0011 -0.0007 0.0005 0.0303 ( 38.20%) 0.6181* H 13 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 26. (0.02368) BD*( 1) C 1- C 2 ( 48.40%) 0.6957* C 1 s( 28.64%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 -0.5351 0.0069 0.0004 0.0000 0.0000 -0.8161 -0.0118 0.2164 -0.0043 0.0000 0.0000 0.0098 0.0183 0.0100 ( 51.60%) -0.7183* C 2 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.06%) 0.0000 -0.5352 0.0079 0.0042 0.0000 0.0000 0.8028 0.0028 -0.2613 -0.0097 0.0000 0.0000 0.0123 0.0202 0.0093 27. (0.02368) BD*( 1) C 1- C 6 ( 48.40%) 0.6957* C 1 s( 28.64%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 -0.5351 0.0069 0.0004 -0.7068 -0.0102 0.4081 0.0059 0.2164 -0.0043 0.0158 0.0085 -0.0049 -0.0091 0.0100 ( 51.60%) -0.7183* C 6 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.06%) 0.0000 -0.5352 0.0079 0.0042 0.6952 0.0024 -0.4014 -0.0014 -0.2613 -0.0097 0.0175 0.0107 -0.0062 -0.0101 0.0093 28. (0.02368) BD*( 1) C 1- C 10 ( 48.40%) 0.6957* C 1 s( 28.64%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 -0.5351 0.0069 0.0004 0.7068 0.0102 0.4081 0.0059 0.2164 -0.0043 -0.0158 -0.0085 -0.0049 -0.0091 0.0100 ( 51.60%) -0.7183* C 10 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.06%) 0.0000 -0.5352 0.0079 0.0042 -0.6952 -0.0024 -0.4014 -0.0014 -0.2613 -0.0097 -0.0175 -0.0107 -0.0062 -0.0101 0.0093 29. (0.06268) BD*( 1) C 1-Cl 14 ( 57.69%) 0.7595* C 1 s( 14.19%)p 6.03( 85.62%)d 0.01( 0.19%) 0.0000 0.3754 0.0311 0.0018 0.0000 0.0000 0.0000 0.0000 0.9249 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0436 ( 42.31%) -0.6505*Cl 14 s( 15.07%)p 5.61( 84.56%)d 0.02( 0.37%) 0.0000 0.0000 0.3863 -0.0387 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9186 0.0426 0.0000 0.0000 0.0000 0.0000 0.0607 30. (0.00587) BD*( 1) C 2- H 3 ( 37.59%) 0.6131* C 2 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 -0.4902 -0.0007 -0.0011 0.7066 -0.0109 -0.4200 -0.0139 -0.2877 0.0063 0.0188 0.0146 -0.0070 -0.0125 0.0097 ( 62.41%) -0.7900* H 3 s(100.00%) -1.0000 -0.0009 31. (0.00587) BD*( 1) C 2- H 4 ( 37.59%) 0.6131* C 2 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 -0.4902 -0.0007 -0.0011 -0.7066 0.0109 -0.4200 -0.0139 -0.2877 0.0063 -0.0188 -0.0146 -0.0070 -0.0125 0.0097 ( 62.41%) -0.7900* H 4 s(100.00%) -1.0000 -0.0009 32. (0.00968) BD*( 1) C 2- H 5 ( 38.20%) 0.6181* C 2 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 -0.4822 -0.0031 -0.0014 0.0000 0.0000 -0.0363 -0.0204 0.8745 0.0003 0.0000 0.0000 -0.0013 0.0011 -0.0303 ( 61.80%) -0.7861* H 5 s(100.00%) -1.0000 -0.0013 33. (0.00587) BD*( 1) C 6- H 7 ( 37.59%) 0.6131* C 6 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 -0.4902 -0.0007 -0.0011 -0.0104 -0.0175 0.8220 -0.0025 -0.2877 0.0063 -0.0014 0.0012 0.0162 0.0225 0.0097 ( 62.41%) -0.7900* H 7 s(100.00%) -1.0000 -0.0009 34. (0.00968) BD*( 1) C 6- H 8 ( 38.20%) 0.6181* C 6 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 -0.4822 -0.0031 -0.0014 -0.0315 -0.0177 0.0182 0.0102 0.8745 0.0003 0.0009 -0.0011 0.0007 -0.0005 -0.0303 ( 61.80%) -0.7861* H 8 s(100.00%) -1.0000 -0.0013 35. (0.00587) BD*( 1) C 6- H 9 ( 37.59%) 0.6131* C 6 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 -0.4902 -0.0007 -0.0011 -0.7171 -0.0066 -0.4019 0.0164 -0.2877 0.0063 -0.0202 -0.0134 -0.0091 -0.0100 0.0097 ( 62.41%) -0.7900* H 9 s(100.00%) -1.0000 -0.0009 36. (0.00587) BD*( 1) C 10- H 11 ( 37.59%) 0.6131* C 10 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 -0.4902 -0.0007 -0.0011 0.0104 0.0175 0.8220 -0.0025 -0.2877 0.0063 0.0014 -0.0012 0.0162 0.0225 0.0097 ( 62.41%) -0.7900* H 11 s(100.00%) -1.0000 -0.0009 37. (0.00587) BD*( 1) C 10- H 12 ( 37.59%) 0.6131* C 10 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.09%) 0.0000 -0.4902 -0.0007 -0.0011 0.7171 0.0066 -0.4019 0.0164 -0.2877 0.0063 0.0202 0.0134 -0.0091 -0.0100 0.0097 ( 62.41%) -0.7900* H 12 s(100.00%) -1.0000 -0.0009 38. (0.00968) BD*( 1) C 10- H 13 ( 38.20%) 0.6181* C 10 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0000 -0.4822 -0.0031 -0.0014 0.0315 0.0177 0.0182 0.0102 0.8745 0.0003 -0.0009 0.0011 0.0007 -0.0005 -0.0303 ( 61.80%) -0.7861* H 13 s(100.00%) -1.0000 -0.0013 39. (0.00537) RY ( 1) C 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 -0.0167 0.9714 0.0000 0.0000 0.0000 0.0000 0.0068 -0.2369 0.0000 0.0000 0.0000 40. (0.00537) RY ( 2) C 1 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 0.9714 0.0000 0.0000 0.0000 0.0000 -0.2369 0.0068 0.0000 41. (0.00479) RY ( 3) C 1 s( 7.98%)p10.63( 84.83%)d 0.90( 7.19%) 0.0000 -0.0041 0.2805 -0.0325 0.0000 0.0000 0.0000 0.0000 -0.0495 -0.9197 0.0000 0.0000 0.0000 0.0000 0.2682 42. (0.00067) RY ( 4) C 1 s( 2.43%)p 3.86( 9.36%)d36.37( 88.21%) 0.0000 0.0009 0.1036 0.1163 0.0000 0.0000 0.0000 0.0000 -0.0387 0.3035 0.0000 0.0000 0.0000 0.0000 0.9392 43. (0.00048) RY ( 5) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 0.0128 0.0000 0.0000 0.0000 0.0000 0.0793 0.9965 0.0000 44. (0.00048) RY ( 6) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0231 0.0128 0.0000 0.0000 0.0000 0.0000 0.9965 0.0793 0.0000 0.0000 0.0000 45. (0.00045) RY ( 7) C 1 s( 0.00%)p 1.00( 5.61%)d16.82( 94.39%) 0.0000 0.0000 0.0000 0.0000 0.0064 0.2368 0.0000 0.0000 0.0000 0.0000 -0.0802 0.9682 0.0000 0.0000 0.0000 46. (0.00045) RY ( 8) C 1 s( 0.00%)p 1.00( 5.61%)d16.82( 94.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.2368 0.0000 0.0000 0.0000 0.0000 0.9682 -0.0802 0.0000 47. (0.00003) RY ( 9) C 1 s( 98.55%)p 0.01( 0.66%)d 0.01( 0.79%) 48. (0.00000) RY (10) C 1 s( 90.94%)p 0.06( 5.48%)d 0.04( 3.58%) 49. (0.00271) RY ( 1) C 2 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) 0.0000 0.0000 0.0000 0.0000 0.0227 0.9584 0.0000 0.0000 0.0000 0.0000 -0.2842 -0.0168 0.0000 0.0000 0.0000 50. (0.00239) RY ( 2) C 2 s( 0.64%)p99.99( 96.47%)d 4.55( 2.90%) 0.0000 -0.0060 0.0793 -0.0054 0.0000 0.0000 0.0086 0.3322 0.0089 0.9242 0.0000 0.0000 -0.1163 -0.0042 0.1242 51. (0.00084) RY ( 3) C 2 s( 70.72%)p 0.34( 24.22%)d 0.07( 5.06%) 0.0000 -0.0082 0.8400 -0.0393 0.0000 0.0000 -0.0110 0.4445 0.0026 -0.2109 0.0000 0.0000 -0.0117 -0.1429 -0.1733 52. (0.00017) RY ( 4) C 2 s( 0.22%)p76.48( 16.81%)d99.99( 82.97%) 0.0000 0.0073 0.0436 0.0155 0.0000 0.0000 0.0060 -0.3132 -0.0317 0.2626 0.0000 0.0000 0.3203 -0.1123 -0.8453 53. (0.00006) RY ( 5) C 2 s( 26.78%)p 2.09( 55.87%)d 0.65( 17.35%) 54. (0.00002) RY ( 6) C 2 s( 0.00%)p 1.00( 7.64%)d12.08( 92.36%) 55. (0.00001) RY ( 7) C 2 s( 7.30%)p 0.33( 2.45%)d12.36( 90.25%) 56. (0.00001) RY ( 8) C 2 s( 1.80%)p 0.13( 0.23%)d54.32( 97.97%) 57. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 58. (0.00000) RY (10) C 2 s( 92.58%)p 0.04( 4.14%)d 0.04( 3.28%) 59. (0.00100) RY ( 1) H 3 s(100.00%) -0.0009 1.0000 60. (0.00100) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 61. (0.00101) RY ( 1) H 5 s(100.00%) -0.0013 1.0000 62. (0.00271) RY ( 1) C 6 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) 0.0000 0.0000 0.0000 0.0000 0.0113 0.4792 0.0196 0.8300 0.0000 0.0000 -0.1421 -0.0084 -0.0145 -0.2461 0.0000 63. (0.00239) RY ( 2) C 6 s( 0.64%)p99.99( 96.47%)d 4.55( 2.90%) 0.0000 -0.0060 0.0793 -0.0054 0.0075 0.2877 -0.0043 -0.1661 0.0089 0.9242 -0.0037 -0.1008 0.0582 0.0021 0.1242 64. (0.00084) RY ( 3) C 6 s( 70.72%)p 0.34( 24.22%)d 0.07( 5.06%) 0.0000 -0.0082 0.8400 -0.0393 -0.0095 0.3849 0.0055 -0.2222 0.0026 -0.2109 -0.1238 -0.0101 0.0059 0.0715 -0.1733 65. (0.00017) RY ( 4) C 6 s( 0.22%)p76.48( 16.81%)d99.99( 82.97%) 0.0000 0.0073 0.0436 0.0155 0.0052 -0.2712 -0.0030 0.1566 -0.0317 0.2626 -0.0972 0.2774 -0.1601 0.0561 -0.8453 66. (0.00006) RY ( 5) C 6 s( 26.78%)p 2.09( 55.87%)d 0.65( 17.35%) 67. (0.00002) RY ( 6) C 6 s( 0.00%)p 1.00( 7.64%)d12.08( 92.36%) 68. (0.00001) RY ( 7) C 6 s( 7.30%)p 0.33( 2.45%)d12.36( 90.25%) 69. (0.00001) RY ( 8) C 6 s( 1.80%)p 0.13( 0.23%)d54.32( 97.97%) 70. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 71. (0.00000) RY (10) C 6 s( 92.58%)p 0.04( 4.14%)d 0.04( 3.28%) 72. (0.00100) RY ( 1) H 7 s(100.00%) -0.0009 1.0000 73. (0.00101) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 74. (0.00100) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 75. (0.00271) RY ( 1) C 10 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.4792 0.0196 0.8300 0.0000 0.0000 0.1421 0.0084 -0.0145 -0.2461 0.0000 76. (0.00239) RY ( 2) C 10 s( 0.64%)p99.99( 96.47%)d 4.55( 2.90%) 0.0000 -0.0060 0.0793 -0.0054 -0.0075 -0.2877 -0.0043 -0.1661 0.0089 0.9242 0.0037 0.1008 0.0582 0.0021 0.1242 77. (0.00084) RY ( 3) C 10 s( 70.72%)p 0.34( 24.22%)d 0.07( 5.06%) 0.0000 -0.0082 0.8400 -0.0393 0.0095 -0.3849 0.0055 -0.2222 0.0026 -0.2109 0.1238 0.0101 0.0059 0.0715 -0.1733 78. (0.00017) RY ( 4) C 10 s( 0.22%)p76.48( 16.81%)d99.99( 82.97%) 0.0000 0.0073 0.0436 0.0155 -0.0052 0.2712 -0.0030 0.1566 -0.0317 0.2626 0.0972 -0.2774 -0.1601 0.0561 -0.8453 79. (0.00006) RY ( 5) C 10 s( 26.78%)p 2.09( 55.87%)d 0.65( 17.35%) 80. (0.00002) RY ( 6) C 10 s( 0.00%)p 1.00( 7.64%)d12.08( 92.36%) 81. (0.00001) RY ( 7) C 10 s( 7.30%)p 0.33( 2.45%)d12.36( 90.25%) 82. (0.00001) RY ( 8) C 10 s( 1.80%)p 0.13( 0.23%)d54.32( 97.97%) 83. (0.00000) RY ( 9) C 10 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 84. (0.00000) RY (10) C 10 s( 92.58%)p 0.04( 4.14%)d 0.04( 3.28%) 85. (0.00100) RY ( 1) H 11 s(100.00%) -0.0009 1.0000 86. (0.00100) RY ( 1) H 12 s(100.00%) -0.0009 1.0000 87. (0.00101) RY ( 1) H 13 s(100.00%) -0.0013 1.0000 88. (0.00177) RY ( 1)Cl 14 s( 0.00%)p 1.00( 52.19%)d 0.92( 47.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0928 0.6852 0.0000 0.0000 0.0000 89. (0.00177) RY ( 2)Cl 14 s( 0.00%)p 1.00( 52.19%)d 0.92( 47.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7224 0.0000 0.0000 0.0000 0.0000 0.0000 0.6852 0.0928 0.0000 90. (0.00127) RY ( 3)Cl 14 s( 30.06%)p 1.80( 54.02%)d 0.53( 15.92%) 0.0000 0.0000 0.0152 0.5475 -0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0770 -0.7310 0.0000 0.0000 0.0000 0.0000 -0.3990 91. (0.00005) RY ( 4)Cl 14 s( 4.44%)p 2.84( 12.59%)d18.69( 82.97%) 92. (0.00004) RY ( 5)Cl 14 s( 0.00%)p 1.00( 1.23%)d80.55( 98.77%) 93. (0.00004) RY ( 6)Cl 14 s( 0.00%)p 1.00( 1.23%)d80.55( 98.77%) 94. (0.00001) RY ( 7)Cl 14 s( 66.16%)p 0.51( 33.54%)d 0.00( 0.30%) 95. (0.00000) RY ( 8)Cl 14 s( 0.00%)p 1.00( 46.60%)d 1.15( 53.40%) 96. (0.00000) RY ( 9)Cl 14 s( 0.00%)p 1.00( 46.60%)d 1.15( 53.40%) 97. (0.00000) RY (10)Cl 14 s( 99.22%)p 0.00( 0.34%)d 0.00( 0.44%) 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 =============================================================================== 11. LP ( 2)Cl 14 -- -- 91.3 179.9 -- -- -- -- 12. LP ( 3)Cl 14 -- -- 91.3 270.0 -- -- -- -- 13. BD ( 1) C 1- C 2 107.0 90.0 105.0 90.0 2.0 71.6 270.0 1.4 14. BD ( 1) C 1- C 6 107.0 330.0 105.0 330.0 2.0 71.6 150.0 1.4 15. BD ( 1) C 1- C 10 107.0 210.0 105.0 210.0 2.0 71.6 30.0 1.4 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 ( 1)Cl 14 41. RY ( 3) C 1 2.14 1.68 0.054 11. LP ( 2)Cl 14 27. BD*( 1) C 1- C 6 2.16 0.65 0.034 11. LP ( 2)Cl 14 28. BD*( 1) C 1- C 10 2.16 0.65 0.034 11. LP ( 2)Cl 14 34. BD*( 1) C 6- H 8 0.85 0.73 0.022 11. LP ( 2)Cl 14 38. BD*( 1) C 10- H 13 0.85 0.73 0.022 11. LP ( 2)Cl 14 39. RY ( 1) C 1 1.21 1.07 0.032 12. LP ( 3)Cl 14 26. BD*( 1) C 1- C 2 2.88 0.65 0.039 12. LP ( 3)Cl 14 27. BD*( 1) C 1- C 6 0.72 0.65 0.019 12. LP ( 3)Cl 14 28. BD*( 1) C 1- C 10 0.72 0.65 0.019 12. LP ( 3)Cl 14 32. BD*( 1) C 2- H 5 1.13 0.73 0.026 12. LP ( 3)Cl 14 40. RY ( 2) C 1 1.21 1.07 0.032 13. BD ( 1) C 1- C 2 33. BD*( 1) C 6- H 7 1.49 1.00 0.034 13. BD ( 1) C 1- C 2 36. BD*( 1) C 10- H 11 1.49 1.00 0.034 13. BD ( 1) C 1- C 2 62. RY ( 1) C 6 0.84 1.40 0.031 13. BD ( 1) C 1- C 2 75. RY ( 1) C 10 0.84 1.40 0.031 13. BD ( 1) C 1- C 2 89. RY ( 2)Cl 14 0.57 1.22 0.024 14. BD ( 1) C 1- C 6 30. BD*( 1) C 2- H 3 1.49 1.00 0.034 14. BD ( 1) C 1- C 6 37. BD*( 1) C 10- H 12 1.49 1.00 0.034 14. BD ( 1) C 1- C 6 49. RY ( 1) C 2 0.84 1.40 0.031 14. BD ( 1) C 1- C 6 75. RY ( 1) C 10 0.84 1.40 0.031 15. BD ( 1) C 1- C 10 31. BD*( 1) C 2- H 4 1.49 1.00 0.034 15. BD ( 1) C 1- C 10 35. BD*( 1) C 6- H 9 1.49 1.00 0.034 15. BD ( 1) C 1- C 10 49. RY ( 1) C 2 0.84 1.40 0.031 15. BD ( 1) C 1- C 10 62. RY ( 1) C 6 0.84 1.40 0.031 16. BD ( 1) C 1-Cl 14 32. BD*( 1) C 2- H 5 2.18 0.97 0.041 16. BD ( 1) C 1-Cl 14 34. BD*( 1) C 6- H 8 2.18 0.97 0.041 16. BD ( 1) C 1-Cl 14 38. BD*( 1) C 10- H 13 2.18 0.97 0.041 16. BD ( 1) C 1-Cl 14 50. RY ( 2) C 2 0.89 1.28 0.030 16. BD ( 1) C 1-Cl 14 63. RY ( 2) C 6 0.89 1.28 0.030 16. BD ( 1) C 1-Cl 14 76. RY ( 2) C 10 0.89 1.28 0.030 17. BD ( 1) C 2- H 3 27. BD*( 1) C 1- C 6 2.89 0.84 0.044 18. BD ( 1) C 2- H 4 28. BD*( 1) C 1- C 10 2.89 0.84 0.044 19. BD ( 1) C 2- H 5 29. BD*( 1) C 1-Cl 14 5.36 0.56 0.049 20. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 2.89 0.84 0.044 21. BD ( 1) C 6- H 8 29. BD*( 1) C 1-Cl 14 5.36 0.56 0.049 22. BD ( 1) C 6- H 9 28. BD*( 1) C 1- C 10 2.89 0.84 0.044 23. BD ( 1) C 10- H 11 26. BD*( 1) C 1- C 2 2.89 0.84 0.044 24. BD ( 1) C 10- H 12 27. BD*( 1) C 1- C 6 2.89 0.84 0.044 25. BD ( 1) C 10- H 13 29. BD*( 1) C 1-Cl 14 5.36 0.56 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9Cl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.26030 2. CR ( 1) C 2 1.99999 -10.18845 3. CR ( 1) C 6 1.99999 -10.18845 4. CR ( 1) C 10 1.99999 -10.18845 5. CR ( 1)Cl 14 2.00000 -101.42400 6. CR ( 2)Cl 14 1.99999 -9.52689 7. CR ( 3)Cl 14 2.00000 -7.18816 8. CR ( 4)Cl 14 2.00000 -7.18816 9. CR ( 5)Cl 14 1.99999 -7.19728 10. LP ( 1)Cl 14 1.99491 -0.67101 41(v) 11. LP ( 2)Cl 14 1.97685 -0.28983 27(v),28(v),39(v),34(r) 38(r) 12. LP ( 3)Cl 14 1.97685 -0.28983 26(v),40(v),32(r),27(v) 28(v) 13. BD ( 1) C 1- C 2 1.98444 -0.54398 33(v),36(v),62(v),75(v) 89(v) 14. BD ( 1) C 1- C 6 1.98444 -0.54398 30(v),37(v),49(v),75(v) 15. BD ( 1) C 1- C 10 1.98444 -0.54398 31(v),35(v),49(v),62(v) 16. BD ( 1) C 1-Cl 14 1.97752 -0.53090 32(v),34(v),38(v),50(v) 63(v),76(v) 17. BD ( 1) C 2- H 3 1.98930 -0.47183 27(v) 18. BD ( 1) C 2- H 4 1.98930 -0.47183 28(v) 19. BD ( 1) C 2- H 5 1.97871 -0.47382 29(v) 20. BD ( 1) C 6- H 7 1.98930 -0.47183 26(v) 21. BD ( 1) C 6- H 8 1.97871 -0.47382 29(v) 22. BD ( 1) C 6- H 9 1.98930 -0.47183 28(v) 23. BD ( 1) C 10- H 11 1.98930 -0.47183 26(v) 24. BD ( 1) C 10- H 12 1.98930 -0.47183 27(v) 25. BD ( 1) C 10- H 13 1.97871 -0.47382 29(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.02368 0.36435 27. BD*( 1) C 1- C 6 0.02368 0.36435 28. BD*( 1) C 1- C 10 0.02368 0.36435 29. BD*( 1) C 1-Cl 14 0.06268 0.09096 30. BD*( 1) C 2- H 3 0.00587 0.45364 31. BD*( 1) C 2- H 4 0.00587 0.45364 32. BD*( 1) C 2- H 5 0.00968 0.43639 33. BD*( 1) C 6- H 7 0.00587 0.45364 34. BD*( 1) C 6- H 8 0.00968 0.43639 35. BD*( 1) C 6- H 9 0.00587 0.45364 36. BD*( 1) C 10- H 11 0.00587 0.45364 37. BD*( 1) C 10- H 12 0.00587 0.45364 38. BD*( 1) C 10- H 13 0.00968 0.43639 39. RY ( 1) C 1 0.00537 0.78314 40. RY ( 2) C 1 0.00537 0.78314 41. RY ( 3) C 1 0.00479 1.00898 42. RY ( 4) C 1 0.00067 1.86372 43. RY ( 5) C 1 0.00048 2.20505 44. RY ( 6) C 1 0.00048 2.20505 45. RY ( 7) C 1 0.00045 1.91614 46. RY ( 8) C 1 0.00045 1.91614 47. RY ( 9) C 1 0.00003 4.32945 48. RY (10) C 1 0.00000 1.39200 49. RY ( 1) C 2 0.00271 0.85919 50. RY ( 2) C 2 0.00239 0.75116 51. RY ( 3) C 2 0.00084 1.24878 52. RY ( 4) C 2 0.00017 1.83747 53. RY ( 5) C 2 0.00006 1.24711 54. RY ( 6) C 2 0.00002 1.98891 55. RY ( 7) C 2 0.00001 2.02663 56. RY ( 8) C 2 0.00001 2.07614 57. RY ( 9) C 2 0.00000 1.85511 58. RY (10) C 2 0.00000 3.70065 59. RY ( 1) H 3 0.00100 0.66378 60. RY ( 1) H 4 0.00100 0.66378 61. RY ( 1) H 5 0.00101 0.66674 62. RY ( 1) C 6 0.00271 0.85919 63. RY ( 2) C 6 0.00239 0.75116 64. RY ( 3) C 6 0.00084 1.24878 65. RY ( 4) C 6 0.00017 1.83747 66. RY ( 5) C 6 0.00006 1.24711 67. RY ( 6) C 6 0.00002 1.98891 68. RY ( 7) C 6 0.00001 2.02663 69. RY ( 8) C 6 0.00001 2.07614 70. RY ( 9) C 6 0.00000 1.85511 71. RY (10) C 6 0.00000 3.70065 72. RY ( 1) H 7 0.00100 0.66378 73. RY ( 1) H 8 0.00101 0.66674 74. RY ( 1) H 9 0.00100 0.66378 75. RY ( 1) C 10 0.00271 0.85919 76. RY ( 2) C 10 0.00239 0.75116 77. RY ( 3) C 10 0.00084 1.24878 78. RY ( 4) C 10 0.00017 1.83747 79. RY ( 5) C 10 0.00006 1.24711 80. RY ( 6) C 10 0.00002 1.98891 81. RY ( 7) C 10 0.00001 2.02663 82. RY ( 8) C 10 0.00001 2.07614 83. RY ( 9) C 10 0.00000 1.85511 84. RY (10) C 10 0.00000 3.70065 85. RY ( 1) H 11 0.00100 0.66378 86. RY ( 1) H 12 0.00100 0.66378 87. RY ( 1) H 13 0.00101 0.66674 88. RY ( 1)Cl 14 0.00177 0.67882 89. RY ( 2)Cl 14 0.00177 0.67882 90. RY ( 3)Cl 14 0.00127 0.56635 91. RY ( 4)Cl 14 0.00005 1.24637 92. RY ( 5)Cl 14 0.00004 0.92451 93. RY ( 6)Cl 14 0.00004 0.92451 94. RY ( 7)Cl 14 0.00001 0.48745 95. RY ( 8)Cl 14 0.00000 0.86465 96. RY ( 9)Cl 14 0.00000 0.86465 97. RY (10)Cl 14 0.00000 4.26567 ------------------------------- Total Lewis 49.75135 ( 99.5027%) Valence non-Lewis 0.19797 ( 0.3959%) Rydberg non-Lewis 0.05068 ( 0.1014%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 14 3 END BOND S 1 2 S 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C3v symmetry, 6 symmetry operator(s), 6 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 0.05073175 1 1 0 23 4 1.000 1.000 2 22/34 0.04936671 22 45 0 0 0 0.084 0.033 QPNRT(22/34): D(0)=0.05073175; D(w)=0.04936671; dbmax=0.084; dbrms=0.033 Timing(sec): search=0.37; Gram matrix=0.03; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 1 0 0 0 1 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 1 1 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 10. C 1 0 0 0 0 0 0 0 0 0 1 1 1 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 14. Cl 1 0 0 0 0 0 0 0 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 75.22 2 2.00 C 1- C 10, ( C 1-Cl 14), ( C 10- H 13), Cl 14 3 2.00 C 1- C 6, ( C 1-Cl 14), ( C 6- H 8), Cl 14 4 2.00 C 1- C 2, ( C 1-Cl 14), ( C 2- H 5), Cl 14 5 1.24 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6 6 1.24 C 1- C 2, ( C 1- C 10), ( C 2- H 4), C 10 7 1.24 ( C 1- C 2), C 1- C 10, ( C 10- H 11), C 2 8 1.24 ( C 1- C 6), C 1- C 10, ( C 10- H 12), C 6 9 1.24 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 10 1.24 C 1- C 6, ( C 1- C 10), ( C 6- H 9), C 10 11 1.06 ( C 10- H 13), C 10-Cl 14, H 13, (Cl 14) 12 1.06 ( C 2- H 5), C 2-Cl 14, H 5, (Cl 14) 13 1.06 ( C 6- H 8), C 6-Cl 14, H 8, (Cl 14) 14 0.96 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 15 0.96 ( C 1- C 2), C 1- C 10, ( C 10- H 11), H 11 16 0.96 C 1- C 2, ( C 1- C 6), ( C 2- H 3), H 3 17 0.96 C 1- C 2, ( C 1- C 10), ( C 2- H 4), H 4 18 0.96 C 1- C 6, ( C 1- C 10), ( C 6- H 9), H 9 19 0.96 ( C 1- C 6), C 1- C 10, ( C 10- H 12), H 12 20 0.79 C 1- C 6, ( C 1-Cl 14), ( C 6- H 8), H 8 21 0.79 C 1- C 2, ( C 1-Cl 14), ( C 2- H 5), H 5 22 0.79 C 1- C 10, ( C 1-Cl 14), ( C 10- H 13), H 13 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 0.0000 1.0280 0.0000 0.0000 0.0000 1.0280 0.0000 0.0000 0.0000 c --- 0.9435 0.0000 0.0000 0.0000 0.9435 0.0000 0.0000 0.0000 i --- 0.0845 0.0000 0.0000 0.0000 0.0845 0.0000 0.0000 0.0000 2. C t 1.0280 0.0248 0.9780 0.9780 0.9614 0.0000 0.0000 0.0000 0.0000 c 0.9435 --- 0.7353 0.7353 0.7345 0.0000 0.0000 0.0000 0.0000 i 0.0845 --- 0.2427 0.2427 0.2269 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9780 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7353 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2427 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9780 0.0000 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7353 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2427 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9614 0.0000 0.0000 0.0186 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7345 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2269 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 1.0280 0.0000 0.0000 0.0000 0.0000 0.0248 0.9780 0.9614 0.9780 c 0.9435 0.0000 0.0000 0.0000 0.0000 --- 0.7353 0.7345 0.7353 i 0.0845 0.0000 0.0000 0.0000 0.0000 --- 0.2427 0.2269 0.2427 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9780 0.0096 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7353 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2427 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9614 0.0000 0.0186 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7345 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2269 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9780 0.0000 0.0000 0.0096 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7353 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2427 0.0000 0.0000 --- 10. C t 1.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. Cl t 0.9161 0.0106 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 c 0.7752 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 i 0.1409 0.0104 0.0000 0.0000 0.0000 0.0104 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 1.0280 0.0000 0.0000 0.0000 0.9161 c 0.9435 0.0000 0.0000 0.0000 0.7752 i 0.0845 0.0000 0.0000 0.0000 0.1409 2. C t 0.0000 0.0000 0.0000 0.0000 0.0106 c 0.0000 0.0000 0.0000 0.0000 0.0002 i 0.0000 0.0000 0.0000 0.0000 0.0104 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0106 c 0.0000 0.0000 0.0000 0.0000 0.0002 i 0.0000 0.0000 0.0000 0.0000 0.0104 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0248 0.9780 0.9780 0.9614 0.0106 c --- 0.7353 0.7353 0.7345 0.0002 i --- 0.2427 0.2427 0.2269 0.0104 11. H t 0.9780 0.0096 0.0000 0.0000 0.0000 c 0.7353 --- 0.0000 0.0000 0.0000 i 0.2427 --- 0.0000 0.0000 0.0000 12. H t 0.9780 0.0000 0.0096 0.0000 0.0000 c 0.7353 0.0000 --- 0.0000 0.0000 i 0.2427 0.0000 --- 0.0000 0.0000 13. H t 0.9614 0.0000 0.0000 0.0186 0.0000 c 0.7345 0.0000 0.0000 --- 0.0000 i 0.2269 0.0000 0.0000 --- 0.0000 14. Cl t 0.0106 0.0000 0.0000 0.0000 3.0282 c 0.0002 0.0000 0.0000 0.0000 --- i 0.0104 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 4.0000 3.6056 0.3944 8.0000 2. C 3.9560 3.1487 0.8073 7.9615 3. H 0.9780 0.7353 0.2427 1.9752 4. H 0.9780 0.7353 0.2427 1.9752 5. H 0.9614 0.7345 0.2269 1.9599 6. C 3.9560 3.1487 0.8073 7.9615 7. H 0.9780 0.7353 0.2427 1.9752 8. H 0.9614 0.7345 0.2269 1.9599 9. H 0.9780 0.7353 0.2427 1.9752 10. C 3.9560 3.1487 0.8073 7.9615 11. H 0.9780 0.7353 0.2427 1.9752 12. H 0.9780 0.7353 0.2427 1.9752 13. H 0.9614 0.7345 0.2269 1.9599 14. Cl 0.9480 0.7759 0.1721 7.9524 $NRTSTR STR ! Wgt=75.22%; rhoNL=0.24865; D(0)=0.05073 LONE 14 3 END BOND S 1 2 S 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.00%; rhoNL=1.75498; D(0)=0.13455 LONE 14 4 END BOND S 1 2 S 1 6 D 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 END END STR ! Wgt=2.00%; rhoNL=1.75498; D(0)=0.13455 LONE 14 4 END BOND S 1 2 D 1 6 S 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.00%; rhoNL=1.75498; D(0)=0.13455 LONE 14 4 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 4 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.24%; rhoNL=1.97130; D(0)=0.14259 LONE 6 1 14 3 END BOND D 1 2 S 1 10 S 1 14 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.24%; rhoNL=1.97130; D(0)=0.14259 LONE 10 1 14 3 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.24%; rhoNL=1.97130; D(0)=0.14259 LONE 2 1 14 3 END BOND S 1 6 D 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 12 S 10 13 END END STR ! Wgt=1.24%; rhoNL=1.97130; D(0)=0.14259 LONE 6 1 14 3 END BOND S 1 2 D 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 13 END END STR ! Wgt=1.24%; rhoNL=1.97130; D(0)=0.14259 LONE 2 1 14 3 END BOND D 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.24%; rhoNL=1.97130; D(0)=0.14259 LONE 10 1 14 3 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.06%; rhoNL=1.53255; D(0)=0.12574 LONE 13 1 14 2 END BOND S 1 2 S 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 14 END END STR ! Wgt=1.06%; rhoNL=1.53255; D(0)=0.12574 LONE 5 1 14 2 END BOND S 1 2 S 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 14 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.06%; rhoNL=1.53255; D(0)=0.12574 LONE 8 1 14 2 END BOND S 1 2 S 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 9 S 6 14 S 10 11 S 10 12 S 10 13 END END $END NBO analysis completed in 0.79 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52564433 words (401.03 MB) Maximum scratch memory used by G16NBO was 23086 words (0.18 MB) Opening RunExU unformatted file "/scratch/webmo-13362/535875/Gau-21753.EUF" Read unf file /scratch/webmo-13362/535875/Gau-21753.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H9Cl tert-butyl cholride C3v NAtoms= 14 NBasis= 97 NBsUse= 97 ICharg= 0 Multip= 1 NE= 50 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= 14 LenBuf= 4000 NRI=1 N= 14 Recovered energy= -618.059597547 dipole= -0.000000000000 0.000000000000 -0.961044193568 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H9Cl tert-butyl cholride C3v\\0,1\C\C,1,1.528311056\H,2,1.093932655 ,1,111.1717101\H,2,1.093932655,1,111.1717101,3,120.9796567,0\H,2,1.097 675132,1,109.3112375,3,-119.5101716,0\C,1,1.528310211,2,111.8090837,3, -177.3712806,0\H,6,1.093933378,1,111.1717815,2,177.3712443,0\H,6,1.097 675162,1,109.3112858,2,-63.11856197,0\H,6,1.093932542,1,111.1717697,2, 56.39166062,0\C,1,1.528310211,2,111.8090837,3,56.39162392,0\H,10,1.093 933378,1,111.1717815,2,-177.3712443,0\H,10,1.093932542,1,111.1717697,2 ,-56.39166062,0\H,10,1.097675162,1,109.3112858,2,63.11856197,0\Cl,1,1. 864109,2,107.0179592,3,-60.48982836,0\\Version=ES64L-G16RevC.01\State= 1-A1\HF=-618.0595975\RMSD=1.368e-09\Dipole=-0.452661,-0.7997443,0.2812 703\Quadrupole=0.2014322,-0.6489435,0.4475113,-0.7082009,0.2490745,0.4 400553\PG=C03V [C3(C1Cl1),3SGV(C1H1),X(H6)]\\@ The archive entry for this job was punched. IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 50.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 07:37:34 2020.