Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286488/Gau-15735.inp" -scrdir="/scratch/webmo-13362/286488/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; ----- CHCl3 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Variables: B1 1.78794 B2 1.78794 B3 1.08566 B4 1.78794 A1 111.35321 A2 107.51648 A3 111.35321 D1 117.5336 D2 -124.9328 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.787942 3 17 0 1.665206 0.000000 -0.651019 4 1 0 -0.478595 -0.918057 -0.326762 5 17 0 -0.953523 1.365177 -0.651019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.787942 0.000000 3 Cl 1.787943 2.953209 0.000000 4 H 1.085659 2.354539 2.354539 0.000000 5 Cl 1.787943 2.953209 2.953210 2.354539 0.000000 Stoichiometry CHCl3 Framework group C3V[C3(CH),3SGV(Cl)] Deg. of freedom 3 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 0.454469 2 17 0 0.000000 1.705036 -0.083666 3 17 0 1.476604 -0.852518 -0.083666 4 1 0 0.000000 0.000000 1.540128 5 17 0 -1.476604 -0.852518 -0.083666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1972611 3.1972611 1.6570952 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 0.2518010000D+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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 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 46 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 74 basis functions, 188 primitive gaussians, 74 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3087878826 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 74 RedAO= T EigKep= 1.38D-02 NBF= 46 28 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 46 28 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5830656. 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) = -1419.27912106 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57488-101.57488-101.57488 -10.37705 -9.49182 Alpha occ. eigenvalues -- -9.49182 -9.49180 -7.25650 -7.25647 -7.25647 Alpha occ. eigenvalues -- -7.24549 -7.24548 -7.24548 -7.24535 -7.24535 Alpha occ. eigenvalues -- -7.24534 -0.94922 -0.84798 -0.84798 -0.66179 Alpha occ. eigenvalues -- -0.51568 -0.48120 -0.48120 -0.35943 -0.35943 Alpha occ. eigenvalues -- -0.33354 -0.33354 -0.33084 -0.31593 Alpha virt. eigenvalues -- -0.04982 0.00359 0.00359 0.08150 0.28938 Alpha virt. eigenvalues -- 0.35757 0.35757 0.39658 0.39658 0.40412 Alpha virt. eigenvalues -- 0.42305 0.44699 0.44699 0.48702 0.48702 Alpha virt. eigenvalues -- 0.49674 0.50354 0.59306 0.59306 0.75932 Alpha virt. eigenvalues -- 0.75932 0.78336 0.84127 0.84842 0.84842 Alpha virt. eigenvalues -- 0.85310 0.85310 0.86295 0.87820 0.99422 Alpha virt. eigenvalues -- 1.02067 1.02067 1.05431 1.05431 1.17890 Alpha virt. eigenvalues -- 1.35030 1.70483 1.70483 2.07370 2.07370 Alpha virt. eigenvalues -- 2.13467 3.94814 4.24833 4.24833 4.28933 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -101.57488-101.57488-101.57488 -10.37705 -9.49182 1 1 C 1S 0.00000 0.00000 -0.00002 0.99318 0.00000 2 2S 0.00000 0.00000 0.00006 0.04869 0.00000 3 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 4 2PY 0.00009 0.00000 0.00000 0.00000 -0.00060 5 2PZ 0.00000 0.00000 -0.00003 -0.00067 0.00000 6 3S 0.00000 0.00000 0.00043 -0.01572 0.00000 7 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 8 3PY -0.00004 0.00000 0.00000 0.00000 0.00142 9 3PZ 0.00000 0.00000 -0.00002 0.00076 0.00000 10 4XX 0.00002 0.00000 -0.00007 -0.00882 0.00046 11 4YY -0.00002 0.00000 -0.00007 -0.00882 -0.00046 12 4ZZ 0.00000 0.00000 -0.00005 -0.00861 0.00000 13 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00038 16 2 Cl 1S 0.81323 0.00000 0.57504 -0.00001 -0.23242 17 2S 0.01238 0.00000 0.00876 -0.00002 0.83472 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00004 0.00000 -0.00004 0.00001 -0.00431 20 2PZ 0.00001 0.00000 0.00001 0.00000 0.00148 21 3S -0.01721 0.00000 -0.01210 0.00013 0.06086 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00002 0.00000 0.00005 -0.00019 -0.00107 24 3PZ 0.00000 0.00000 -0.00001 0.00004 0.00019 25 4S 0.00139 0.00000 0.00078 0.00254 -0.01245 26 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000 27 4PY -0.00008 0.00000 0.00006 -0.00155 0.00241 28 4PZ 0.00000 0.00000 0.00000 0.00039 -0.00035 29 5XX 0.00618 0.00000 0.00436 -0.00015 -0.01344 30 5YY 0.00618 0.00000 0.00433 -0.00015 -0.01303 31 5ZZ 0.00617 0.00000 0.00436 -0.00016 -0.01331 32 5XY 0.00000 0.00002 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00004 -0.00017 35 3 Cl 1S -0.40661 0.70428 0.57504 -0.00001 0.11621 36 2S -0.00619 0.01072 0.00876 -0.00002 -0.41736 37 2PX 0.00002 -0.00003 -0.00003 0.00000 0.00188 38 2PY -0.00001 0.00002 0.00002 0.00000 -0.00105 39 2PZ -0.00001 0.00001 0.00001 0.00000 -0.00074 40 3S 0.00860 -0.01490 -0.01210 0.00013 -0.03043 41 3PX -0.00001 0.00002 0.00005 -0.00017 0.00035 42 3PY 0.00001 -0.00001 -0.00003 0.00010 -0.00047 43 3PZ 0.00000 0.00000 -0.00001 0.00004 -0.00009 44 4S -0.00070 0.00121 0.00078 0.00254 0.00623 45 4PX 0.00002 -0.00007 0.00005 -0.00134 -0.00070 46 4PY -0.00005 0.00002 -0.00003 0.00077 0.00119 47 4PZ 0.00000 0.00000 0.00000 0.00039 0.00017 48 5XX -0.00308 0.00536 0.00433 -0.00015 0.00646 49 5YY -0.00310 0.00534 0.00435 -0.00015 0.00677 50 5ZZ -0.00308 0.00534 0.00436 -0.00016 0.00665 51 5XY 0.00001 0.00000 0.00002 0.00000 0.00003 52 5XZ 0.00000 0.00000 0.00000 0.00004 0.00005 53 5YZ 0.00000 0.00000 0.00000 -0.00002 -0.00008 54 4 H 1S 0.00000 0.00000 -0.00004 0.00004 0.00000 55 2S 0.00000 0.00000 -0.00014 0.00223 0.00000 56 5 Cl 1S -0.40661 -0.70428 0.57504 -0.00001 0.11621 57 2S -0.00619 -0.01072 0.00876 -0.00002 -0.41736 58 2PX -0.00002 -0.00003 0.00003 0.00000 -0.00188 59 2PY -0.00001 -0.00002 0.00002 0.00000 -0.00105 60 2PZ -0.00001 -0.00001 0.00001 0.00000 -0.00074 61 3S 0.00860 0.01490 -0.01210 0.00013 -0.03043 62 3PX 0.00001 0.00002 -0.00005 0.00017 -0.00035 63 3PY 0.00001 0.00001 -0.00003 0.00010 -0.00047 64 3PZ 0.00000 0.00000 -0.00001 0.00004 -0.00009 65 4S -0.00070 -0.00121 0.00078 0.00254 0.00623 66 4PX -0.00002 -0.00007 -0.00005 0.00134 0.00070 67 4PY -0.00005 -0.00002 -0.00003 0.00077 0.00119 68 4PZ 0.00000 0.00000 0.00000 0.00039 0.00017 69 5XX -0.00308 -0.00536 0.00433 -0.00015 0.00646 70 5YY -0.00310 -0.00534 0.00435 -0.00015 0.00677 71 5ZZ -0.00308 -0.00534 0.00436 -0.00016 0.00665 72 5XY -0.00001 0.00000 -0.00002 0.00000 -0.00003 73 5XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 74 5YZ 0.00000 0.00000 0.00000 -0.00002 -0.00008 6 7 8 9 10 (E)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -9.49182 -9.49180 -7.25650 -7.25647 -7.25647 1 1 C 1S 0.00000 -0.00001 -0.00026 0.00000 0.00000 2 2S 0.00000 0.00126 -0.00365 0.00000 0.00000 3 2PX -0.00060 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-0.01098 0.00068 -0.00194 56 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 57 2S 0.00000 0.00000 0.00000 0.00001 0.00018 58 2PX 0.00000 0.00000 0.00000 0.00004 0.00041 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.00027 0.00000 0.00000 0.00016 -0.00248 62 3PX -0.00212 0.00000 0.00000 -0.00152 -0.01596 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4S -0.00152 0.00000 0.00000 0.00074 -0.00186 66 4PX -0.01596 0.00000 0.00000 -0.00186 -0.02655 67 4PY 0.00000 0.00030 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00017 0.00000 0.00000 69 5XX 0.00006 0.00000 0.00000 -0.00026 0.00002 70 5YY 0.00000 0.00000 0.00000 0.00005 -0.00013 71 5ZZ 0.00000 0.00000 0.00000 0.00003 -0.00007 72 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.24819 47 4PZ 0.00000 0.28926 48 5XX 0.00000 0.00000 0.00437 49 5YY 0.00000 0.00000 0.00000 0.00161 50 5ZZ 0.00000 0.00000 -0.00015 0.00023 0.00162 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 H 1S -0.00047 -0.00675 -0.00001 0.00000 0.00002 55 2S -0.00065 -0.02286 -0.00035 -0.00007 0.00032 56 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 62 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 63 3PY 0.00030 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00017 0.00000 0.00000 0.00000 65 4S 0.00000 0.00000 -0.00026 0.00005 0.00003 66 4PX 0.00000 0.00000 0.00002 -0.00013 -0.00007 67 4PY 0.00143 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00077 0.00000 0.00000 0.00000 69 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5XY 0.00006 0.00000 0.00000 0.00000 0.00000 73 5XZ 0.00000 0.00001 0.00000 0.00000 0.00000 74 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5XY 0.00329 52 5XZ 0.00000 0.00179 53 5YZ 0.00000 0.00000 0.00071 54 4 H 1S -0.00001 0.00003 0.00001 0.21350 55 2S -0.00008 0.00005 0.00002 0.08985 0.11755 56 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00014 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00007 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 3S 0.00000 0.00000 0.00000 -0.00018 -0.00190 62 3PX 0.00000 0.00000 0.00000 -0.00030 -0.00256 63 3PY 0.00000 0.00000 0.00000 -0.00010 -0.00085 64 3PZ 0.00000 0.00000 0.00000 -0.00076 -0.01098 65 4S 0.00000 0.00000 0.00000 -0.00058 0.00068 66 4PX 0.00000 0.00000 0.00000 -0.00140 -0.00194 67 4PY 0.00006 0.00000 0.00000 -0.00047 -0.00065 68 4PZ 0.00000 0.00001 0.00000 -0.00675 -0.02286 69 5XX 0.00000 0.00000 0.00000 -0.00001 -0.00035 70 5YY 0.00000 0.00000 0.00000 0.00000 -0.00007 71 5ZZ 0.00000 0.00000 0.00000 0.00002 0.00032 72 5XY 0.00000 0.00000 0.00000 -0.00001 -0.00008 73 5XZ 0.00000 0.00000 0.00000 0.00003 0.00005 74 5YZ 0.00000 0.00000 0.00000 0.00001 0.00002 56 57 58 59 60 56 5 Cl 1S 2.16089 57 2S -0.16524 2.39058 58 2PX 0.00000 0.00000 2.08767 59 2PY 0.00000 0.00000 0.00000 2.11537 60 2PZ 0.00000 0.00000 0.00000 0.00000 2.12485 61 3S 0.00057 -0.15369 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 -0.08398 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 -0.10765 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11559 65 4S 0.00233 -0.07371 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 -0.00995 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 -0.01462 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01628 69 5XX 0.00006 -0.00475 0.00000 0.00000 0.00000 70 5YY 0.00006 -0.00414 0.00000 0.00000 0.00000 71 5ZZ 0.00006 -0.00393 0.00000 0.00000 0.00000 72 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3S 1.24779 62 3PX 0.00000 0.80853 63 3PY 0.00000 0.00000 0.99629 64 3PZ 0.00000 0.00000 0.00000 1.05684 65 4S 0.43732 0.00000 0.00000 0.00000 0.27539 66 4PX 0.00000 0.19752 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.30297 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.34079 0.00000 69 5XX -0.00473 0.00000 0.00000 0.00000 -0.00734 70 5YY -0.01141 0.00000 0.00000 0.00000 -0.00307 71 5ZZ -0.01361 0.00000 0.00000 0.00000 -0.00156 72 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.14262 67 4PY 0.00000 0.24819 68 4PZ 0.00000 0.00000 0.28926 69 5XX 0.00000 0.00000 0.00000 0.00437 70 5YY 0.00000 0.00000 0.00000 0.00000 0.00161 71 5ZZ 0.00000 0.00000 0.00000 -0.00015 0.00023 72 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 71 5ZZ 0.00162 72 5XY 0.00000 0.00329 73 5XZ 0.00000 0.00000 0.00179 74 5YZ 0.00000 0.00000 0.00000 0.00071 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.69853 3 2PX 0.57451 4 2PY 0.57451 5 2PZ 0.75767 6 3S 0.74616 7 3PX 0.30304 8 3PY 0.30304 9 3PZ 0.38613 10 4XX 0.00721 11 4YY 0.00721 12 4ZZ 0.01284 13 4XY 0.01649 14 4XZ 0.00862 15 4YZ 0.00862 16 2 Cl 1S 1.99865 17 2S 1.98796 18 2PX 1.99252 19 2PY 1.98843 20 2PZ 1.99227 21 3S 1.47681 22 3PX 1.33103 23 3PY 0.95633 24 3PZ 1.30068 25 4S 0.51764 26 4PX 0.61785 27 4PY 0.22488 28 4PZ 0.59218 29 5XX -0.02112 30 5YY 0.01263 31 5ZZ -0.01945 32 5XY 0.00361 33 5XZ 0.00037 34 5YZ 0.00688 35 3 Cl 1S 1.99865 36 2S 1.98796 37 2PX 1.98946 38 2PY 1.99150 39 2PZ 1.99227 40 3S 1.47681 41 3PX 1.05000 42 3PY 1.23735 43 3PZ 1.30068 44 4S 0.51764 45 4PX 0.32312 46 4PY 0.51960 47 4PZ 0.59218 48 5XX 0.00112 49 5YY -0.01576 50 5ZZ -0.01945 51 5XY 0.00976 52 5XZ 0.00525 53 5YZ 0.00200 54 4 H 1S 0.52137 55 2S 0.20138 56 5 Cl 1S 1.99865 57 2S 1.98796 58 2PX 1.98946 59 2PY 1.99150 60 2PZ 1.99227 61 3S 1.47681 62 3PX 1.05000 63 3PY 1.23735 64 3PZ 1.30068 65 4S 0.51764 66 4PX 0.32312 67 4PY 0.51960 68 4PZ 0.59218 69 5XX 0.00112 70 5YY -0.01576 71 5ZZ -0.01945 72 5XY 0.00976 73 5XZ 0.00525 74 5YZ 0.00200 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.381769 0.216538 0.216538 0.365407 0.216538 2 Cl 0.216538 16.930679 -0.067961 -0.051141 -0.067961 3 Cl 0.216538 -0.067961 16.930679 -0.051141 -0.067961 4 H 0.365407 -0.051141 -0.051141 0.510762 -0.051141 5 Cl 0.216538 -0.067961 -0.067961 -0.051141 16.930679 Mulliken charges: 1 1 C -0.396792 2 Cl 0.039846 3 Cl 0.039846 4 H 0.277253 5 Cl 0.039846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119538 2 Cl 0.039846 3 Cl 0.039846 5 Cl 0.039846 Electronic spatial extent (au): = 640.6101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2758 Tot= 1.2758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3049 YY= -44.3049 ZZ= -41.8275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8258 YY= -0.8258 ZZ= 1.6516 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.2867 ZZZ= 3.2227 XYY= 0.0000 XXY= -3.2867 XXZ= -2.4385 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.4385 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.8325 YYYY= -356.8325 ZZZZ= -58.3042 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.8240 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.9442 XXZZ= -73.3460 YYZZ= -73.3460 XXYZ= 3.8240 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.603087878826D+02 E-N=-3.890795461566D+03 KE= 1.414732607533D+03 Symmetry A' KE= 9.081895552081D+02 Symmetry A" KE= 5.065430523253D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -101.574883 136.906890 2 (E)--O -101.574883 136.906890 3 (A1)--O -101.574881 136.907291 4 (A1)--O -10.377050 15.892405 5 (E)--O -9.491821 21.547237 6 (E)--O -9.491821 21.547237 7 (A1)--O -9.491804 21.547398 8 (A1)--O -7.256501 20.531770 9 (E)--O -7.256474 20.534753 10 (E)--O -7.256474 20.534753 11 (A2)--O -7.245487 20.552259 12 (E)--O -7.245480 20.554520 13 (E)--O -7.245480 20.554520 14 (E)--O -7.245347 20.554281 15 (E)--O -7.245347 20.554281 16 (A1)--O -7.245339 20.556178 17 (A1)--O -0.949221 2.303820 18 (E)--O -0.847981 3.092736 19 (E)--O -0.847981 3.092736 20 (A1)--O -0.661788 2.367623 21 (A1)--O -0.515680 1.598484 22 (E)--O -0.481198 2.123316 23 (E)--O -0.481198 2.123316 24 (E)--O -0.359433 2.307999 25 (E)--O -0.359433 2.307999 26 (E)--O -0.333541 2.484941 27 (E)--O -0.333541 2.484941 28 (A1)--O -0.330844 2.283136 29 (A2)--O -0.315931 2.612594 30 (A1)--V -0.049824 2.598770 31 (E)--V 0.003587 2.251621 32 (E)--V 0.003587 2.251621 33 (A1)--V 0.081504 0.976176 34 (A1)--V 0.289382 2.130711 35 (E)--V 0.357570 2.465246 36 (E)--V 0.357570 2.465246 37 (E)--V 0.396579 2.627757 38 (E)--V 0.396579 2.627757 39 (A1)--V 0.404123 2.757196 40 (A1)--V 0.423054 2.712600 41 (E)--V 0.446989 2.562628 42 (E)--V 0.446989 2.562628 43 (E)--V 0.487021 2.224791 44 (E)--V 0.487021 2.224791 45 (A1)--V 0.496742 2.010658 46 (A2)--V 0.503536 2.592618 47 (E)--V 0.593065 2.577884 48 (E)--V 0.593065 2.577884 49 (E)--V 0.759320 2.493893 50 (E)--V 0.759320 2.493893 51 (A1)--V 0.783364 2.610232 52 (A2)--V 0.841270 2.633793 53 (E)--V 0.848425 2.635000 54 (E)--V 0.848425 2.635000 55 (E)--V 0.853096 2.665683 56 (E)--V 0.853096 2.665683 57 (A1)--V 0.862952 2.642863 58 (A2)--V 0.878205 2.739699 59 (A1)--V 0.994216 2.945389 60 (E)--V 1.020669 3.050942 61 (E)--V 1.020669 3.050942 62 (E)--V 1.054306 2.703055 63 (E)--V 1.054306 2.703055 64 (A1)--V 1.178898 2.817088 65 (A1)--V 1.350298 2.596271 66 (E)--V 1.704825 3.114501 67 (E)--V 1.704825 3.114501 68 (E)--V 2.073704 3.892012 69 (E)--V 2.073704 3.892012 70 (A1)--V 2.134668 3.794906 71 (A1)--V 3.948136 11.701565 72 (E)--V 4.248328 14.890121 73 (E)--V 4.248328 14.890121 74 (A1)--V 4.289335 13.462261 Total kinetic energy from orbitals= 1.414732607533D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286488/Gau-15736.EIn" output file "/scratch/webmo-13362/286488/Gau-15736.EOu" message file "/scratch/webmo-13362/286488/Gau-15736.EMs" fchk file "/scratch/webmo-13362/286488/Gau-15736.EFC" mat. el file "/scratch/webmo-13362/286488/Gau-15736.EUF" Writing Wrt12E file "/scratch/webmo-13362/286488/Gau-15736.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2775 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: CHCl3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.37701 2 C 1 s Val( 2s) 1.19709 -0.43586 3 C 1 s Ryd( 3s) 0.00130 1.09242 4 C 1 s Ryd( 4s) 0.00002 3.94392 5 C 1 px Val( 2p) 0.94368 -0.24684 6 C 1 px Ryd( 3p) 0.00724 0.60635 7 C 1 py Val( 2p) 0.94368 -0.24684 8 C 1 py Ryd( 3p) 0.00724 0.60635 9 C 1 pz Val( 2p) 1.22313 -0.22168 10 C 1 pz Ryd( 3p) 0.00457 0.61586 11 C 1 dxy Ryd( 3d) 0.00343 1.75341 12 C 1 dxz Ryd( 3d) 0.00199 1.65379 13 C 1 dyz Ryd( 3d) 0.00199 1.65379 14 C 1 dx2y2 Ryd( 3d) 0.00343 1.75341 15 C 1 dz2 Ryd( 3d) 0.00271 2.01129 16 Cl 2 s Cor( 1s) 2.00000 -101.49058 17 Cl 2 s Cor( 2s) 2.00000 -9.57581 18 Cl 2 s Val( 3s) 1.86215 -0.75050 19 Cl 2 s Ryd( 4s) 0.00387 0.51180 20 Cl 2 s Ryd( 5s) 0.00001 4.21420 21 Cl 2 px Cor( 2p) 2.00000 -7.24543 22 Cl 2 px Val( 3p) 1.94396 -0.33741 23 Cl 2 px Ryd( 4p) 0.00183 0.47185 24 Cl 2 py Cor( 2p) 1.99999 -7.25557 25 Cl 2 py Val( 3p) 1.25451 -0.29579 26 Cl 2 py Ryd( 4p) 0.00427 0.45156 27 Cl 2 pz Cor( 2p) 2.00000 -7.24620 28 Cl 2 pz Val( 3p) 1.89874 -0.33355 29 Cl 2 pz Ryd( 4p) 0.00215 0.45972 30 Cl 2 dxy Ryd( 3d) 0.00131 0.90924 31 Cl 2 dxz Ryd( 3d) 0.00017 0.85893 32 Cl 2 dyz Ryd( 3d) 0.00234 0.96719 33 Cl 2 dx2y2 Ryd( 3d) 0.00412 1.02099 34 Cl 2 dz2 Ryd( 3d) 0.00129 0.89961 35 Cl 3 s Cor( 1s) 2.00000 -101.49058 36 Cl 3 s Cor( 2s) 2.00000 -9.57581 37 Cl 3 s Val( 3s) 1.86215 -0.75050 38 Cl 3 s Ryd( 4s) 0.00387 0.51180 39 Cl 3 s Ryd( 5s) 0.00001 4.21420 40 Cl 3 px Cor( 2p) 1.99999 -7.25304 41 Cl 3 px Val( 3p) 1.42687 -0.30619 42 Cl 3 px Ryd( 4p) 0.00366 0.45663 43 Cl 3 py Cor( 2p) 2.00000 -7.24796 44 Cl 3 py Val( 3p) 1.77159 -0.32700 45 Cl 3 py Ryd( 4p) 0.00244 0.46678 46 Cl 3 pz Cor( 2p) 2.00000 -7.24620 47 Cl 3 pz Val( 3p) 1.89874 -0.33355 48 Cl 3 pz Ryd( 4p) 0.00215 0.45972 49 Cl 3 dxy Ryd( 3d) 0.00342 0.99306 50 Cl 3 dxz Ryd( 3d) 0.00180 0.94013 51 Cl 3 dyz Ryd( 3d) 0.00071 0.88599 52 Cl 3 dx2y2 Ryd( 3d) 0.00202 0.93718 53 Cl 3 dz2 Ryd( 3d) 0.00129 0.89961 54 H 4 s Val( 1s) 0.71286 0.08145 55 H 4 s Ryd( 2s) 0.00355 0.52141 56 Cl 5 s Cor( 1s) 2.00000 -101.49058 57 Cl 5 s Cor( 2s) 2.00000 -9.57581 58 Cl 5 s Val( 3s) 1.86215 -0.75050 59 Cl 5 s Ryd( 4s) 0.00387 0.51180 60 Cl 5 s Ryd( 5s) 0.00001 4.21420 61 Cl 5 px Cor( 2p) 1.99999 -7.25304 62 Cl 5 px Val( 3p) 1.42687 -0.30619 63 Cl 5 px Ryd( 4p) 0.00366 0.45663 64 Cl 5 py Cor( 2p) 2.00000 -7.24796 65 Cl 5 py Val( 3p) 1.77159 -0.32700 66 Cl 5 py Ryd( 4p) 0.00244 0.46678 67 Cl 5 pz Cor( 2p) 2.00000 -7.24620 68 Cl 5 pz Val( 3p) 1.89874 -0.33355 69 Cl 5 pz Ryd( 4p) 0.00215 0.45972 70 Cl 5 dxy Ryd( 3d) 0.00342 0.99306 71 Cl 5 dxz Ryd( 3d) 0.00180 0.94013 72 Cl 5 dyz Ryd( 3d) 0.00071 0.88599 73 Cl 5 dx2y2 Ryd( 3d) 0.00202 0.93718 74 Cl 5 dz2 Ryd( 3d) 0.00129 0.89961 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.34148 1.99999 4.30756 0.03392 6.34148 Cl 2 0.01930 9.99998 6.95936 0.02136 16.98070 Cl 3 0.01930 9.99998 6.95936 0.02136 16.98070 H 4 0.28359 0.00000 0.71286 0.00355 0.71641 Cl 5 0.01930 9.99998 6.95936 0.02136 16.98070 ==================================================================== * Total * 0.00000 31.99994 25.89851 0.10155 58.00000 Natural Population --------------------------------------------------------- Core 31.99994 ( 99.9998% of 32) Valence 25.89851 ( 99.6097% of 26) Natural Minimal Basis 57.89845 ( 99.8249% of 58) Natural Rydberg Basis 0.10155 ( 0.1751% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.20)2p( 3.11)3p( 0.02)3d( 0.01) Cl 2 [core]3s( 1.86)3p( 5.10)3d( 0.01)4p( 0.01) Cl 3 [core]3s( 1.86)3p( 5.10)3d( 0.01)4p( 0.01) H 4 1s( 0.71) Cl 5 [core]3s( 1.86)3p( 5.10)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 57.67329 0.32671 16 4 0 9 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 31.99994 (100.000% of 32) Valence Lewis 25.67335 ( 98.744% of 26) ================== ============================= Total Lewis 57.67329 ( 99.437% of 58) ----------------------------------------------------- Valence non-Lewis 0.27374 ( 0.472% of 58) Rydberg non-Lewis 0.05297 ( 0.091% of 58) ================== ============================= Total non-Lewis 0.32671 ( 0.563% of 58) ------------------------------------------------------- (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. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 2)Cl 5 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 14. (1.99999) CR ( 3)Cl 5 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 15. (2.00000) CR ( 4)Cl 5 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 16. (2.00000) CR ( 5)Cl 5 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 17. (1.99457) LP ( 1)Cl 2 s( 82.13%)p 0.22( 17.86%)d 0.00( 0.01%) 0.0000 0.0000 0.9062 0.0107 0.0002 0.0000 0.0000 0.0000 0.0000 0.2924 -0.0131 0.0000 -0.3049 0.0003 0.0000 0.0000 0.0070 0.0059 0.0014 18. (1.96091) LP ( 2)Cl 2 s( 3.70%)p25.99( 96.27%)d 0.01( 0.03%) 0.0000 0.0000 0.1924 0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.3567 0.0032 0.0000 0.9139 0.0169 0.0000 0.0000 -0.0122 0.0068 0.0089 19. (1.94504) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0072 0.0000 0.0000 0.0000 20. (1.99457) LP ( 1)Cl 3 s( 82.13%)p 0.22( 17.86%)d 0.00( 0.01%) 0.0000 0.0000 0.9062 0.0107 0.0002 0.0000 0.2532 -0.0114 0.0000 -0.1462 0.0066 0.0000 -0.3049 0.0003 0.0051 0.0060 -0.0035 -0.0030 0.0014 21. (1.96091) LP ( 2)Cl 3 s( 3.70%)p25.99( 96.27%)d 0.01( 0.03%) 0.0000 0.0000 0.1924 0.0024 0.0002 0.0000 0.3089 0.0028 0.0000 -0.1784 -0.0016 0.0000 0.9139 0.0169 0.0059 -0.0106 0.0061 -0.0034 0.0089 22. (1.94504) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4999 0.0073 0.0000 0.8658 0.0126 0.0000 0.0000 0.0000 -0.0086 0.0036 0.0062 -0.0149 0.0000 23. (1.99457) LP ( 1)Cl 5 s( 82.13%)p 0.22( 17.86%)d 0.00( 0.01%) 0.0000 0.0000 0.9062 0.0107 0.0002 0.0000 -0.2532 0.0114 0.0000 -0.1462 0.0066 0.0000 -0.3049 0.0003 -0.0051 -0.0060 -0.0035 -0.0030 0.0014 24. (1.96091) LP ( 2)Cl 5 s( 3.70%)p25.99( 96.27%)d 0.01( 0.03%) 0.0000 0.0000 0.1924 0.0024 0.0002 0.0000 -0.3089 -0.0028 0.0000 -0.1784 -0.0016 0.0000 0.9139 0.0169 -0.0059 0.0106 0.0061 -0.0034 0.0089 25. (1.94504) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4999 -0.0073 0.0000 0.8658 0.0126 0.0000 0.0000 0.0000 0.0086 -0.0036 0.0062 -0.0149 0.0000 26. (1.99236) BD ( 1) C 1-Cl 2 ( 48.04%) 0.6931* C 1 s( 22.70%)p 3.40( 77.09%)d 0.01( 0.22%) 0.0000 0.4764 -0.0044 0.0015 0.0000 0.0000 0.8152 0.0124 -0.3258 -0.0036 0.0000 0.0000 -0.0264 -0.0357 -0.0148 ( 51.96%) 0.7208*Cl 2 s( 14.43%)p 5.89( 84.98%)d 0.04( 0.59%) 0.0000 0.0000 0.3757 -0.0561 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.8809 0.0574 0.0000 0.2652 -0.0162 0.0000 0.0000 -0.0358 -0.0612 -0.0293 27. (1.99236) BD ( 1) C 1-Cl 3 ( 48.04%) 0.6931* C 1 s( 22.70%)p 3.40( 77.09%)d 0.01( 0.22%) 0.0000 0.4764 -0.0044 0.0015 0.7060 0.0107 -0.4076 -0.0062 -0.3258 -0.0036 -0.0309 -0.0229 0.0132 0.0178 -0.0148 ( 51.96%) 0.7208*Cl 3 s( 14.43%)p 5.89( 84.98%)d 0.04( 0.59%) 0.0000 0.0000 0.3757 -0.0561 -0.0005 0.0000 -0.7628 0.0497 0.0000 0.4404 -0.0287 0.0000 0.2652 -0.0162 -0.0530 -0.0310 0.0179 0.0306 -0.0293 28. (1.99470) BD ( 1) C 1- H 4 ( 65.38%) 0.8086* C 1 s( 31.93%)p 2.13( 67.98%)d 0.00( 0.09%) 0.0000 0.5650 0.0108 -0.0028 0.0000 0.0000 0.0000 0.0000 0.8245 0.0081 0.0000 0.0000 0.0000 0.0000 0.0298 ( 34.62%) 0.5884* H 4 s(100.00%) 0.9999 0.0119 29. (1.99236) BD ( 1) C 1-Cl 5 ( 48.04%) 0.6931* C 1 s( 22.70%)p 3.40( 77.09%)d 0.01( 0.22%) 0.0000 0.4764 -0.0044 0.0015 -0.7060 -0.0107 -0.4076 -0.0062 -0.3258 -0.0036 0.0309 0.0229 0.0132 0.0178 -0.0148 ( 51.96%) 0.7208*Cl 5 s( 14.43%)p 5.89( 84.98%)d 0.04( 0.59%) 0.0000 0.0000 0.3757 -0.0561 -0.0005 0.0000 0.7628 -0.0497 0.0000 0.4404 -0.0287 0.0000 0.2652 -0.0162 0.0530 0.0310 0.0179 0.0306 -0.0293 ---------------- non-Lewis ---------------------------------------------------- 30. (0.07989) BD*( 1) C 1-Cl 2 ( 51.96%) 0.7208* C 1 s( 22.70%)p 3.40( 77.09%)d 0.01( 0.22%) 0.0000 0.4764 -0.0044 0.0015 0.0000 0.0000 0.8152 0.0124 -0.3258 -0.0036 0.0000 0.0000 -0.0264 -0.0357 -0.0148 ( 48.04%) -0.6931*Cl 2 s( 14.43%)p 5.89( 84.98%)d 0.04( 0.59%) 0.0000 0.0000 0.3757 -0.0561 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.8809 0.0574 0.0000 0.2652 -0.0162 0.0000 0.0000 -0.0358 -0.0612 -0.0293 31. (0.07989) BD*( 1) C 1-Cl 3 ( 51.96%) 0.7208* C 1 s( 22.70%)p 3.40( 77.09%)d 0.01( 0.22%) 0.0000 0.4764 -0.0044 0.0015 0.7060 0.0107 -0.4076 -0.0062 -0.3258 -0.0036 -0.0309 -0.0229 0.0132 0.0178 -0.0148 ( 48.04%) -0.6931*Cl 3 s( 14.43%)p 5.89( 84.98%)d 0.04( 0.59%) 0.0000 0.0000 0.3757 -0.0561 -0.0005 0.0000 -0.7628 0.0497 0.0000 0.4404 -0.0287 0.0000 0.2652 -0.0162 -0.0530 -0.0310 0.0179 0.0306 -0.0293 32. (0.03407) BD*( 1) C 1- H 4 ( 34.62%) 0.5884* C 1 s( 31.93%)p 2.13( 67.98%)d 0.00( 0.09%) 0.0000 -0.5650 -0.0108 0.0028 0.0000 0.0000 0.0000 0.0000 -0.8245 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0298 ( 65.38%) -0.8086* H 4 s(100.00%) -0.9999 -0.0119 33. (0.07989) BD*( 1) C 1-Cl 5 ( 51.96%) 0.7208* C 1 s( 22.70%)p 3.40( 77.09%)d 0.01( 0.22%) 0.0000 0.4764 -0.0044 0.0015 -0.7060 -0.0107 -0.4076 -0.0062 -0.3258 -0.0036 0.0309 0.0229 0.0132 0.0178 -0.0148 ( 48.04%) -0.6931*Cl 5 s( 14.43%)p 5.89( 84.98%)d 0.04( 0.59%) 0.0000 0.0000 0.3757 -0.0561 -0.0005 0.0000 0.7628 -0.0497 0.0000 0.4404 -0.0287 0.0000 0.2652 -0.0162 0.0530 0.0310 0.0179 0.0306 -0.0293 34. (0.00868) RY ( 1) C 1 s( 0.00%)p 1.00( 84.14%)d 0.19( 15.86%) 0.0000 0.0000 0.0000 0.0000 -0.0340 0.9167 0.0000 0.0000 0.0000 0.0000 -0.3854 -0.1001 0.0000 0.0000 0.0000 35. (0.00868) RY ( 2) C 1 s( 0.00%)p 1.00( 84.14%)d 0.19( 15.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0340 0.9167 0.0000 0.0000 0.0000 0.0000 -0.1001 -0.3854 0.0000 36. (0.00609) RY ( 3) C 1 s( 4.78%)p16.02( 76.59%)d 3.90( 18.63%) 0.0000 0.0024 0.2179 -0.0181 0.0000 0.0000 0.0000 0.0000 -0.0288 0.8747 0.0000 0.0000 0.0000 0.0000 0.4317 37. (0.00169) RY ( 4) C 1 s( 0.00%)p 1.00( 6.47%)d14.46( 93.53%) 0.0000 0.0000 0.0000 0.0000 0.0100 0.2541 0.0000 0.0000 0.0000 0.0000 0.7591 -0.5992 0.0000 0.0000 0.0000 38. (0.00169) RY ( 5) C 1 s( 0.00%)p 1.00( 6.47%)d14.46( 93.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.2541 0.0000 0.0000 0.0000 0.0000 -0.5992 0.7591 0.0000 39. (0.00106) RY ( 6) C 1 s( 77.16%)p 0.00( 0.04%)d 0.30( 22.80%) 0.0000 -0.0020 0.8743 0.0846 0.0000 0.0000 0.0000 0.0000 0.0072 0.0199 0.0000 0.0000 0.0000 0.0000 -0.4775 40. (0.00079) RY ( 7) C 1 s( 0.00%)p 1.00( 9.68%)d 9.33( 90.32%) 0.0000 0.0000 0.0000 0.0000 0.0439 0.3081 0.0000 0.0000 0.0000 0.0000 0.5228 0.7937 0.0000 0.0000 0.0000 41. (0.00079) RY ( 8) C 1 s( 0.00%)p 1.00( 9.68%)d 9.33( 90.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 0.3081 0.0000 0.0000 0.0000 0.0000 0.7937 0.5228 0.0000 42. (0.00000) RY ( 9) C 1 s( 69.26%)p 0.15( 10.36%)d 0.29( 20.39%) 43. (0.00000) RY (10) C 1 s( 48.79%)p 0.27( 13.18%)d 0.78( 38.03%) 44. (0.00265) RY ( 1)Cl 2 s( 19.54%)p 2.87( 56.08%)d 1.25( 24.38%) 0.0000 0.0000 0.0118 0.4411 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0544 -0.5686 0.0000 0.0196 -0.4839 0.0000 0.0000 -0.3354 0.1743 0.3176 45. (0.00205) RY ( 2)Cl 2 s( 0.00%)p 1.00( 67.14%)d 0.49( 32.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.8194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5560 -0.1394 0.0000 0.0000 0.0000 46. (0.00161) RY ( 3)Cl 2 s( 25.20%)p 2.36( 59.38%)d 0.61( 15.43%) 0.0000 0.0000 0.0155 0.5005 -0.0344 0.0000 0.0000 0.0000 0.0000 -0.0748 -0.4067 0.0000 0.0195 0.6499 0.0000 0.0000 0.3780 0.0630 -0.0860 47. (0.00016) RY ( 4)Cl 2 s( 0.00%)p 1.00( 25.74%)d 2.89( 74.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 -0.5069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8164 0.2760 0.0000 0.0000 0.0000 48. (0.00010) RY ( 5)Cl 2 s( 1.10%)p15.77( 17.27%)d74.54( 81.63%) 49. (0.00003) RY ( 6)Cl 2 s( 32.79%)p 0.44( 14.52%)d 1.61( 52.70%) 50. (0.00001) RY ( 7)Cl 2 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 51. (0.00001) RY ( 8)Cl 2 s( 22.44%)p 1.35( 30.22%)d 2.11( 47.34%) 52. (0.00000) RY ( 9)Cl 2 s( 89.31%)p 0.05( 4.06%)d 0.07( 6.63%) 53. (0.00000) RY (10)Cl 2 s( 9.38%)p 2.06( 19.35%)d 7.60( 71.27%) 54. (0.00265) RY ( 1)Cl 3 s( 19.54%)p 2.87( 56.08%)d 1.25( 24.38%) 0.0000 0.0000 0.0118 0.4411 -0.0264 0.0000 -0.0471 -0.4925 0.0000 0.0272 0.2843 0.0000 0.0196 -0.4839 0.1509 -0.2905 0.1677 -0.0871 0.3176 55. (0.00205) RY ( 2)Cl 3 s( 0.00%)p 1.00( 67.14%)d 0.49( 32.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.4097 0.0000 -0.0012 0.7096 0.0000 0.0000 0.0000 0.2780 -0.0697 -0.1207 0.4815 0.0000 56. (0.00161) RY ( 3)Cl 3 s( 25.20%)p 2.36( 59.38%)d 0.61( 15.43%) 0.0000 0.0000 0.0155 0.5005 -0.0344 0.0000 -0.0648 -0.3522 0.0000 0.0374 0.2034 0.0000 0.0195 0.6499 0.0545 0.3274 -0.1890 -0.0315 -0.0860 57. (0.00016) RY ( 4)Cl 3 s( 0.00%)p 1.00( 25.74%)d 2.89( 74.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 -0.2535 0.0000 0.0168 -0.4390 0.0000 0.0000 0.0000 0.4082 0.1380 0.2390 0.7070 0.0000 58. (0.00010) RY ( 5)Cl 3 s( 1.10%)p15.77( 17.27%)d74.54( 81.63%) 59. (0.00003) RY ( 6)Cl 3 s( 32.79%)p 0.44( 14.52%)d 1.61( 52.70%) 60. (0.00001) RY ( 7)Cl 3 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 61. (0.00001) RY ( 8)Cl 3 s( 22.44%)p 1.35( 30.22%)d 2.11( 47.34%) 62. (0.00000) RY ( 9)Cl 3 s( 9.38%)p 2.06( 19.35%)d 7.60( 71.27%) 63. (0.00000) RY (10)Cl 3 s( 89.31%)p 0.05( 4.06%)d 0.07( 6.63%) 64. (0.00365) RY ( 1) H 4 s(100.00%) -0.0119 0.9999 65. (0.00265) RY ( 1)Cl 5 s( 19.54%)p 2.87( 56.08%)d 1.25( 24.38%) 0.0000 0.0000 0.0118 0.4411 -0.0264 0.0000 0.0471 0.4925 0.0000 0.0272 0.2843 0.0000 0.0196 -0.4839 -0.1509 0.2905 0.1677 -0.0871 0.3176 66. (0.00205) RY ( 2)Cl 5 s( 0.00%)p 1.00( 67.14%)d 0.49( 32.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.4097 0.0000 -0.0012 0.7096 0.0000 0.0000 0.0000 -0.2780 0.0697 -0.1207 0.4815 0.0000 67. (0.00161) RY ( 3)Cl 5 s( 25.20%)p 2.36( 59.38%)d 0.61( 15.43%) 0.0000 0.0000 0.0155 0.5005 -0.0344 0.0000 0.0648 0.3522 0.0000 0.0374 0.2034 0.0000 0.0195 0.6499 -0.0545 -0.3274 -0.1890 -0.0315 -0.0860 68. (0.00016) RY ( 4)Cl 5 s( 0.00%)p 1.00( 25.74%)d 2.89( 74.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.2535 0.0000 0.0168 -0.4390 0.0000 0.0000 0.0000 -0.4082 -0.1380 0.2390 0.7070 0.0000 69. (0.00010) RY ( 5)Cl 5 s( 1.10%)p15.77( 17.27%)d74.54( 81.63%) 70. (0.00003) RY ( 6)Cl 5 s( 32.79%)p 0.44( 14.52%)d 1.61( 52.70%) 71. (0.00001) RY ( 7)Cl 5 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 72. (0.00001) RY ( 8)Cl 5 s( 22.44%)p 1.35( 30.22%)d 2.11( 47.34%) 73. (0.00000) RY ( 9)Cl 5 s( 9.38%)p 2.06( 19.35%)d 7.60( 71.27%) 74. (0.00000) RY (10)Cl 5 s( 89.31%)p 0.05( 4.06%)d 0.07( 6.63%) 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 =============================================================================== 18. LP ( 2)Cl 2 -- -- 18.6 90.0 -- -- -- -- 19. LP ( 3)Cl 2 -- -- 89.0 357.9 -- -- -- -- 21. LP ( 2)Cl 3 -- -- 18.6 330.0 -- -- -- -- 22. LP ( 3)Cl 3 -- -- 89.0 62.1 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 18.6 210.0 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 89.0 302.1 -- -- -- -- 26. BD ( 1) C 1-Cl 2 107.5 90.0 111.1 90.0 3.6 -- -- -- 27. BD ( 1) C 1-Cl 3 107.5 330.0 111.1 330.0 3.6 -- -- -- 29. BD ( 1) C 1-Cl 5 107.5 210.0 111.1 210.0 3.6 -- -- -- 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 17. LP ( 1)Cl 2 35. RY ( 2) C 1 1.38 1.40 0.039 18. LP ( 2)Cl 2 31. BD*( 1) C 1-Cl 3 2.52 0.41 0.029 18. LP ( 2)Cl 2 32. BD*( 1) C 1- H 4 3.37 0.79 0.046 18. LP ( 2)Cl 2 33. BD*( 1) C 1-Cl 5 2.52 0.41 0.029 18. LP ( 2)Cl 2 38. RY ( 5) C 1 0.68 1.91 0.032 19. LP ( 3)Cl 2 31. BD*( 1) C 1-Cl 3 6.01 0.39 0.043 19. LP ( 3)Cl 2 33. BD*( 1) C 1-Cl 5 6.01 0.39 0.043 19. LP ( 3)Cl 2 34. RY ( 1) C 1 1.40 1.03 0.034 19. LP ( 3)Cl 2 37. RY ( 4) C 1 0.55 1.89 0.029 20. LP ( 1)Cl 3 34. RY ( 1) C 1 1.03 1.40 0.034 21. LP ( 2)Cl 3 30. BD*( 1) C 1-Cl 2 2.52 0.41 0.029 21. LP ( 2)Cl 3 32. BD*( 1) C 1- H 4 3.37 0.79 0.046 21. LP ( 2)Cl 3 33. BD*( 1) C 1-Cl 5 2.52 0.41 0.029 21. LP ( 2)Cl 3 37. RY ( 4) C 1 0.51 1.91 0.028 22. LP ( 3)Cl 3 30. BD*( 1) C 1-Cl 2 6.01 0.39 0.043 22. LP ( 3)Cl 3 33. BD*( 1) C 1-Cl 5 6.01 0.39 0.043 22. LP ( 3)Cl 3 35. RY ( 2) C 1 1.05 1.03 0.029 23. LP ( 1)Cl 5 34. RY ( 1) C 1 1.03 1.40 0.034 24. LP ( 2)Cl 5 30. BD*( 1) C 1-Cl 2 2.52 0.41 0.029 24. LP ( 2)Cl 5 31. BD*( 1) C 1-Cl 3 2.52 0.41 0.029 24. LP ( 2)Cl 5 32. BD*( 1) C 1- H 4 3.37 0.79 0.046 24. LP ( 2)Cl 5 37. RY ( 4) C 1 0.51 1.91 0.028 25. LP ( 3)Cl 5 30. BD*( 1) C 1-Cl 2 6.01 0.39 0.043 25. LP ( 3)Cl 5 31. BD*( 1) C 1-Cl 3 6.01 0.39 0.043 25. LP ( 3)Cl 5 35. RY ( 2) C 1 1.05 1.03 0.029 26. BD ( 1) C 1-Cl 2 31. BD*( 1) C 1-Cl 3 0.51 0.70 0.017 26. BD ( 1) C 1-Cl 2 33. BD*( 1) C 1-Cl 5 0.51 0.70 0.017 26. BD ( 1) C 1-Cl 2 55. RY ( 2)Cl 3 0.60 1.20 0.024 26. BD ( 1) C 1-Cl 2 66. RY ( 2)Cl 5 0.60 1.20 0.024 27. BD ( 1) C 1-Cl 3 30. BD*( 1) C 1-Cl 2 0.51 0.70 0.017 27. BD ( 1) C 1-Cl 3 33. BD*( 1) C 1-Cl 5 0.51 0.70 0.017 27. BD ( 1) C 1-Cl 3 45. RY ( 2)Cl 2 0.60 1.20 0.024 27. BD ( 1) C 1-Cl 3 66. RY ( 2)Cl 5 0.60 1.20 0.024 28. BD ( 1) C 1- H 4 46. RY ( 3)Cl 2 0.63 1.09 0.023 28. BD ( 1) C 1- H 4 56. RY ( 3)Cl 3 0.63 1.09 0.023 28. BD ( 1) C 1- H 4 67. RY ( 3)Cl 5 0.63 1.09 0.023 29. BD ( 1) C 1-Cl 5 30. BD*( 1) C 1-Cl 2 0.51 0.70 0.017 29. BD ( 1) C 1-Cl 5 31. BD*( 1) C 1-Cl 3 0.51 0.70 0.017 29. BD ( 1) C 1-Cl 5 45. RY ( 2)Cl 2 0.60 1.20 0.024 29. BD ( 1) C 1-Cl 5 55. RY ( 2)Cl 3 0.60 1.20 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CHCl3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.37701 2. CR ( 1)Cl 2 2.00000 -101.49058 3. CR ( 2)Cl 2 2.00000 -9.57581 4. CR ( 3)Cl 2 2.00000 -7.24543 5. CR ( 4)Cl 2 1.99999 -7.25557 6. CR ( 5)Cl 2 2.00000 -7.24620 7. CR ( 1)Cl 3 2.00000 -101.49058 8. CR ( 2)Cl 3 2.00000 -9.57581 9. CR ( 3)Cl 3 1.99999 -7.25304 10. CR ( 4)Cl 3 2.00000 -7.24796 11. CR ( 5)Cl 3 2.00000 -7.24620 12. CR ( 1)Cl 5 2.00000 -101.49058 13. CR ( 2)Cl 5 2.00000 -9.57581 14. CR ( 3)Cl 5 1.99999 -7.25304 15. CR ( 4)Cl 5 2.00000 -7.24796 16. CR ( 5)Cl 5 2.00000 -7.24620 17. LP ( 1)Cl 2 1.99457 -0.70509 35(v) 18. LP ( 2)Cl 2 1.96091 -0.35483 32(v),31(v),33(v),38(v) 19. LP ( 3)Cl 2 1.94504 -0.33752 31(v),33(v),34(v),37(v) 20. LP ( 1)Cl 3 1.99457 -0.70509 34(v) 21. LP ( 2)Cl 3 1.96091 -0.35483 32(v),30(v),33(v),37(v) 22. LP ( 3)Cl 3 1.94504 -0.33752 30(v),33(v),35(v) 23. LP ( 1)Cl 5 1.99457 -0.70509 34(v) 24. LP ( 2)Cl 5 1.96091 -0.35483 32(v),30(v),31(v),37(v) 25. LP ( 3)Cl 5 1.94504 -0.33752 30(v),31(v),35(v) 26. BD ( 1) C 1-Cl 2 1.99236 -0.64906 55(v),66(v),31(g),33(g) 27. BD ( 1) C 1-Cl 3 1.99236 -0.64906 45(v),66(v),30(g),33(g) 28. BD ( 1) C 1- H 4 1.99470 -0.59547 46(v),56(v),67(v) 29. BD ( 1) C 1-Cl 5 1.99236 -0.64906 45(v),55(v),30(g),31(g) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1-Cl 2 0.07989 0.05429 31. BD*( 1) C 1-Cl 3 0.07989 0.05429 32. BD*( 1) C 1- H 4 0.03407 0.43919 33. BD*( 1) C 1-Cl 5 0.07989 0.05429 34. RY ( 1) C 1 0.00868 0.69621 35. RY ( 2) C 1 0.00868 0.69621 36. RY ( 3) C 1 0.00609 0.79891 37. RY ( 4) C 1 0.00169 1.55223 38. RY ( 5) C 1 0.00169 1.55223 39. RY ( 6) C 1 0.00106 1.27692 40. RY ( 7) C 1 0.00079 1.75743 41. RY ( 8) C 1 0.00079 1.75743 42. RY ( 9) C 1 0.00000 3.11544 43. RY (10) C 1 0.00000 2.46419 44. RY ( 1)Cl 2 0.00265 0.54156 45. RY ( 2)Cl 2 0.00205 0.55247 46. RY ( 3)Cl 2 0.00161 0.49297 47. RY ( 4)Cl 2 0.00016 0.83500 48. RY ( 5)Cl 2 0.00010 0.89227 49. RY ( 6)Cl 2 0.00003 0.84355 50. RY ( 7)Cl 2 0.00001 0.85266 51. RY ( 8)Cl 2 0.00001 1.06408 52. RY ( 9)Cl 2 0.00000 3.83557 53. RY (10)Cl 2 0.00000 0.83563 54. RY ( 1)Cl 3 0.00265 0.54156 55. RY ( 2)Cl 3 0.00205 0.55247 56. RY ( 3)Cl 3 0.00161 0.49297 57. RY ( 4)Cl 3 0.00016 0.83500 58. RY ( 5)Cl 3 0.00010 0.89227 59. RY ( 6)Cl 3 0.00003 0.84355 60. RY ( 7)Cl 3 0.00001 0.85266 61. RY ( 8)Cl 3 0.00001 1.06408 62. RY ( 9)Cl 3 0.00000 0.83563 63. RY (10)Cl 3 0.00000 3.83557 64. RY ( 1) H 4 0.00365 0.51419 65. RY ( 1)Cl 5 0.00265 0.54156 66. RY ( 2)Cl 5 0.00205 0.55247 67. RY ( 3)Cl 5 0.00161 0.49297 68. RY ( 4)Cl 5 0.00016 0.83500 69. RY ( 5)Cl 5 0.00010 0.89227 70. RY ( 6)Cl 5 0.00003 0.84355 71. RY ( 7)Cl 5 0.00001 0.85266 72. RY ( 8)Cl 5 0.00001 1.06408 73. RY ( 9)Cl 5 0.00000 0.83563 74. RY (10)Cl 5 0.00000 3.83557 ------------------------------- Total Lewis 57.67329 ( 99.4367%) Valence non-Lewis 0.27374 ( 0.4720%) Rydberg non-Lewis 0.05297 ( 0.0913%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 3 5 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1064433 words of 99971433 available 10 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 22 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.32671, f(w)=0.87479 converged after 10 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.32671 0.02159 0.87479 0.90793 0.90793 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 1 1 1 1 2. Cl 1 3 0 0 0 3. Cl 1 0 3 0 0 4. H 1 0 0 0 0 5. Cl 1 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 86.10 2 (2) 2.03 C 1-Cl 2, ( C 1-Cl 3), (Cl 2), Cl 3 3 (2) 2.03 C 1-Cl 2, ( C 1-Cl 5), (Cl 2), Cl 5 4 (2) 2.03 ( C 1-Cl 2), C 1-Cl 3, Cl 2, (Cl 3) 5 (2) 2.03 C 1-Cl 3, ( C 1-Cl 5), (Cl 3), Cl 5 6 (2) 2.03 ( C 1-Cl 2), C 1-Cl 5, Cl 2, (Cl 5) 7 (2) 2.03 ( C 1-Cl 3), C 1-Cl 5, Cl 3, (Cl 5) 8 0.58 C 1-Cl 2, ( C 1- H 4), (Cl 2), H 4 9 0.58 C 1-Cl 3, ( C 1- H 4), (Cl 3), H 4 10 0.58 ( C 1- H 4), C 1-Cl 5, H 4, (Cl 5) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.0058 1.0058 0.9825 1.0058 c --- 0.9224 0.9224 0.6802 0.9224 i --- 0.0835 0.0835 0.3023 0.0835 2. Cl t 1.0058 2.9942 0.0000 0.0000 0.0000 c 0.9224 --- 0.0000 0.0000 0.0000 i 0.0835 --- 0.0000 0.0000 0.0000 3. Cl t 1.0058 0.0000 2.9942 0.0000 0.0000 c 0.9224 0.0000 --- 0.0000 0.0000 i 0.0835 0.0000 --- 0.0000 0.0000 4. H t 0.9825 0.0000 0.0000 0.0175 0.0000 c 0.6802 0.0000 0.0000 --- 0.0000 i 0.3023 0.0000 0.0000 --- 0.0000 5. Cl t 1.0058 0.0000 0.0000 0.0000 2.9942 c 0.9224 0.0000 0.0000 0.0000 --- i 0.0835 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.4473 0.5527 2. Cl 1.0058 0.9224 0.0835 3. Cl 1.0058 0.9224 0.0835 4. H 0.9825 0.6802 0.3023 5. Cl 1.0058 0.9224 0.0835 $NRTSTR STR ! Wgt = 86.10% LONE 2 3 3 3 5 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END $END Maximum scratch memory used by NBO was 1397748 words (10.66 MB) Maximum scratch memory used by G09NBO was 36237 words (0.28 MB) Read Unf file /scratch/webmo-13362/286488/Gau-15736.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CHCl3 NAtoms= 5 NBasis= 74 NBsUse= 74 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -1419.27912106 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H1Cl3\ZDANOVSKAIA\24-Aug-201 8\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\CHCl3\\0,1\C\Cl,1,1.787942124\Cl,1,1.787942545,2,111.3532135\H,1,1. 085659,2,107.5164797,3,117.5336009,0\Cl,1,1.787942545,2,111.3532135,3, -124.9327982,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-1419.2791211\R MSD=8.848e-09\Dipole=-0.2212666,-0.4244412,-0.1510703\Quadrupole=-0.25 60133,0.7031079,-0.4470946,0.6865961,0.2443784,0.4687751\PG=C03V [C3(C 1H1),3SGV(Cl1)]\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:13:28 2018.