Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/306651/Gau-25653.inp" -scrdir="/scratch/webmo-13362/306651/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25654. 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 2-Nov-2018 ****************************************** %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=2/1; 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; --------- CH3Cl C3v --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.80294 B2 1.09 B3 1.09 B4 1.09 A1 108.5338 A2 108.5338 A3 108.5338 D1 120. D2 -120. 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 1.802939 3 1 0 1.033472 0.000000 -0.346473 4 1 0 -0.516736 -0.895013 -0.346473 5 1 0 -0.516736 0.895013 -0.346473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.802939 0.000000 3 H 1.090004 2.384960 0.000000 4 H 1.090004 2.384960 1.790026 0.000000 5 H 1.090004 2.384960 1.790026 1.790026 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] 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 -1.138867 2 17 0 0.000000 0.000000 0.664072 3 1 0 0.000000 1.033472 -1.485340 4 1 0 0.895013 -0.516736 -1.485340 5 1 0 -0.895013 -0.516736 -1.485340 --------------------------------------------------------------------- Rotational constants (GHZ): 156.4996492 13.0396004 13.0396004 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 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 **** There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8793067707 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 40 RedAO= T EigKep= 2.16D-02 NBF= 29 11 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (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=1223582. 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) = -500.108532506 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53524 -10.24591 -9.45162 -7.21583 -7.20557 Alpha occ. eigenvalues -- -7.20557 -0.84843 -0.68041 -0.45237 -0.45237 Alpha occ. eigenvalues -- -0.41221 -0.29645 -0.29645 Alpha virt. eigenvalues -- 0.02599 0.10648 0.14277 0.14277 0.40238 Alpha virt. eigenvalues -- 0.44330 0.46092 0.46092 0.52648 0.52648 Alpha virt. eigenvalues -- 0.55545 0.83731 0.83731 0.87610 0.89659 Alpha virt. eigenvalues -- 0.89659 0.93354 0.93354 1.03068 1.24131 Alpha virt. eigenvalues -- 1.68200 1.68200 2.12476 2.20497 2.20497 Alpha virt. eigenvalues -- 4.08482 4.29938 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -101.53524 -10.24591 -9.45162 -7.21583 -7.20557 1 1 C 1S -0.00001 0.99292 -0.00006 -0.00010 0.00000 2 2S 0.00004 0.04954 0.00043 -0.00184 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00008 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00008 0.00061 -0.00066 0.00101 0.00000 6 3S 0.00017 -0.01509 0.00041 0.00250 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00022 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00007 -0.00089 0.00151 0.00032 0.00000 10 4XX -0.00001 -0.00909 0.00001 -0.00032 0.00000 11 4YY -0.00001 -0.00909 0.00001 -0.00032 0.00000 12 4ZZ -0.00004 -0.00937 -0.00093 0.00216 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00027 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.99600 -0.00001 -0.28466 -0.00179 0.00000 17 2S 0.01517 -0.00003 1.02221 0.00657 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.99113 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00005 0.00000 -0.00597 0.99057 0.00000 21 3S -0.02103 0.00007 0.07406 -0.00013 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02815 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00004 -0.00015 -0.00105 0.03003 0.00000 25 4S 0.00160 0.00281 -0.01354 -0.00006 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00776 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ -0.00003 -0.00175 0.00187 -0.00815 0.00000 29 5XX 0.00756 -0.00016 -0.01665 0.00023 0.00000 30 5YY 0.00756 -0.00016 -0.01665 0.00023 0.00000 31 5ZZ 0.00755 -0.00019 -0.01606 -0.00130 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00038 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00002 -0.00010 -0.00012 -0.00006 0.00000 36 2S -0.00009 0.00250 0.00098 -0.00127 0.00000 37 4 H 1S -0.00002 -0.00010 -0.00012 -0.00006 -0.00014 38 2S -0.00009 0.00250 0.00098 -0.00127 0.00074 39 5 H 1S -0.00002 -0.00010 -0.00012 -0.00006 0.00014 40 2S -0.00009 0.00250 0.00098 -0.00127 -0.00074 6 7 8 9 10 (E)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -7.20557 -0.84843 -0.68041 -0.45237 -0.45237 1 1 C 1S 0.00000 -0.11035 0.16558 0.00000 0.00000 2 2S 0.00000 0.20908 -0.32891 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44448 4 2PY -0.00008 0.00000 0.00000 0.44448 0.00000 5 2PZ 0.00000 0.08031 0.10511 0.00000 0.00000 6 3S 0.00000 0.20117 -0.33753 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.21469 8 3PY 0.00022 0.00000 0.00000 0.21469 0.00000 9 3PZ 0.00000 0.02440 0.03057 0.00000 0.00000 10 4XX 0.00001 -0.00315 -0.00624 -0.01799 0.00000 11 4YY -0.00001 -0.00315 -0.00624 0.01799 0.00000 12 4ZZ 0.00000 0.01163 0.01254 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.02077 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00697 15 4YZ -0.00027 0.00000 0.00000 -0.00697 0.00000 16 2 Cl 1S 0.00000 0.06996 0.04632 0.00000 0.00000 17 2S 0.00000 -0.31490 -0.20888 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.08091 19 2PY 0.99113 0.00000 0.00000 -0.08091 0.00000 20 2PZ 0.00000 0.04766 -0.04211 0.00000 0.00000 21 3S 0.00000 0.62552 0.43415 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.20094 23 3PY 0.02815 0.00000 0.00000 0.20094 0.00000 24 3PZ 0.00000 -0.11343 0.09742 0.00000 0.00000 25 4S 0.00000 0.21950 0.21904 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.08034 27 4PY -0.00776 0.00000 0.00000 0.08034 0.00000 28 4PZ 0.00000 -0.00453 0.01373 0.00000 0.00000 29 5XX 0.00001 -0.01686 -0.00085 -0.00114 0.00000 30 5YY -0.00001 -0.01686 -0.00085 0.00114 0.00000 31 5ZZ 0.00000 0.02673 -0.01853 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 -0.00132 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.02643 34 5YZ -0.00038 0.00000 0.00000 -0.02643 0.00000 35 3 H 1S -0.00016 0.05504 -0.13500 0.25371 0.00000 36 2S 0.00086 0.00211 -0.04097 0.17829 0.00000 37 4 H 1S 0.00008 0.05504 -0.13500 -0.12686 0.21972 38 2S -0.00043 0.00211 -0.04097 -0.08915 0.15440 39 5 H 1S 0.00008 0.05504 -0.13500 -0.12686 -0.21972 40 2S -0.00043 0.00211 -0.04097 -0.08915 -0.15440 11 12 13 14 15 (A1)--O (E)--O (E)--O (A1)--V (A1)--V Eigenvalues -- -0.41221 -0.29645 -0.29645 0.02599 0.10648 1 1 C 1S 0.00266 0.00000 0.00000 -0.11976 -0.11536 2 2S -0.00174 0.00000 0.00000 0.19292 0.12881 3 2PX 0.00000 0.00000 -0.14814 0.00000 0.00000 4 2PY 0.00000 -0.14814 0.00000 0.00000 0.00000 5 2PZ -0.36527 0.00000 0.00000 0.39530 -0.29547 6 3S -0.06946 0.00000 0.00000 1.30333 2.07113 7 3PX 0.00000 0.00000 -0.04039 0.00000 0.00000 8 3PY 0.00000 -0.04039 0.00000 0.00000 0.00000 9 3PZ -0.19934 0.00000 0.00000 0.73566 -0.71796 10 4XX 0.01038 0.00775 0.00000 -0.00192 -0.01882 11 4YY 0.01038 -0.00775 0.00000 -0.00192 -0.01882 12 4ZZ -0.02487 0.00000 0.00000 -0.01991 0.01171 13 4XY 0.00000 0.00000 0.00895 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02252 0.00000 0.00000 15 4YZ 0.00000 0.02252 0.00000 0.00000 0.00000 16 2 Cl 1S 0.01662 0.00000 0.00000 -0.02228 0.01627 17 2S -0.07935 0.00000 0.00000 0.10887 -0.04644 18 2PX 0.00000 0.00000 -0.27446 0.00000 0.00000 19 2PY 0.00000 -0.27446 0.00000 0.00000 0.00000 20 2PZ -0.22521 0.00000 0.00000 -0.16992 0.04634 21 3S 0.15691 0.00000 0.00000 -0.21999 0.24844 22 3PX 0.00000 0.00000 0.70388 0.00000 0.00000 23 3PY 0.00000 0.70388 0.00000 0.00000 0.00000 24 3PZ 0.56904 0.00000 0.00000 0.45581 -0.13638 25 4S 0.19725 0.00000 0.00000 -0.66559 -0.05436 26 4PX 0.00000 0.00000 0.40132 0.00000 0.00000 27 4PY 0.00000 0.40132 0.00000 0.00000 0.00000 28 4PZ 0.18301 0.00000 0.00000 0.88149 -0.11870 29 5XX 0.01245 0.00100 0.00000 -0.04392 0.01252 30 5YY 0.01245 -0.00100 0.00000 -0.04392 0.01252 31 5ZZ -0.05099 0.00000 0.00000 0.11603 0.01080 32 5XY 0.00000 0.00000 0.00115 0.00000 0.00000 33 5XZ 0.00000 0.00000 -0.00594 0.00000 0.00000 34 5YZ 0.00000 -0.00594 0.00000 0.00000 0.00000 35 3 H 1S 0.07455 -0.12116 0.00000 -0.01050 -0.04415 36 2S 0.06724 -0.14628 0.00000 -0.24253 -1.10225 37 4 H 1S 0.07455 0.06058 -0.10493 -0.01050 -0.04415 38 2S 0.06724 0.07314 -0.12668 -0.24253 -1.10225 39 5 H 1S 0.07455 0.06058 0.10493 -0.01050 -0.04415 40 2S 0.06724 0.07314 0.12668 -0.24253 -1.10225 16 17 18 19 20 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 0.14277 0.14277 0.40238 0.44330 0.46092 1 1 C 1S 0.00000 0.00000 -0.00665 0.02044 0.00000 2 2S 0.00000 0.00000 -0.01949 -0.21335 0.00000 3 2PX -0.40384 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.40384 0.00000 0.00000 -0.16370 5 2PZ 0.00000 0.00000 -0.26766 0.27327 0.00000 6 3S 0.00000 0.00000 0.15662 0.65282 0.00000 7 3PX -1.36689 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -1.36689 0.00000 0.00000 0.28254 9 3PZ 0.00000 0.00000 -0.10174 -0.07351 0.00000 10 4XX 0.00000 -0.01608 0.00067 -0.05702 0.03151 11 4YY 0.00000 0.01608 0.00067 -0.05702 -0.03151 12 4ZZ 0.00000 0.00000 -0.03014 0.14084 0.00000 13 4XY -0.01857 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01315 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.01315 0.00000 0.00000 0.01938 16 2 Cl 1S 0.00000 0.00000 -0.06315 0.01617 0.00000 17 2S 0.00000 0.00000 0.07282 0.01936 0.00000 18 2PX -0.01026 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.01026 0.00000 0.00000 0.29306 20 2PZ 0.00000 0.00000 0.13780 0.22965 0.00000 21 3S 0.00000 0.00000 -1.28355 0.41571 0.00000 22 3PX 0.01624 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01624 0.00000 0.00000 -1.12446 24 3PZ 0.00000 0.00000 -0.48439 -0.94719 0.00000 25 4S 0.00000 0.00000 1.73678 -0.86632 0.00000 26 4PX 0.21850 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.21850 0.00000 0.00000 1.14241 28 4PZ 0.00000 0.00000 0.27083 1.44892 0.00000 29 5XX 0.00000 -0.02068 -0.03946 -0.06736 0.00667 30 5YY 0.00000 0.02068 -0.03946 -0.06736 -0.00667 31 5ZZ 0.00000 0.00000 -0.22401 0.30873 0.00000 32 5XY -0.02388 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.06395 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.06395 0.00000 0.00000 -0.01138 35 3 H 1S 0.00000 0.12377 -0.03932 -0.06972 -0.18981 36 2S 0.00000 1.75526 -0.16676 0.16713 -0.11033 37 4 H 1S 0.10719 -0.06188 -0.03932 -0.06972 0.09490 38 2S 1.52010 -0.87763 -0.16676 0.16713 0.05517 39 5 H 1S -0.10719 -0.06188 -0.03932 -0.06972 0.09490 40 2S -1.52010 -0.87763 -0.16676 0.16713 0.05517 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.46092 0.52648 0.52648 0.55545 0.83731 1 1 C 1S 0.00000 0.00000 0.00000 0.02717 0.00000 2 2S 0.00000 0.00000 0.00000 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0.06755 29 5XX 0.00000 0.00062 0.00462 0.00155 30 5YY 0.00000 -0.00062 0.00462 0.00154 0.00155 31 5ZZ 0.00000 0.00000 -0.01945 -0.00149 -0.00149 32 5XY 0.00071 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.00901 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 -0.00901 0.00000 0.00005 -0.00005 35 3 H 1S 0.00000 -0.05648 0.02308 -0.00059 0.00106 36 2S 0.00000 -0.08877 0.02348 0.00094 0.00234 37 4 H 1S -0.04891 0.02824 0.02308 0.00065 -0.00018 38 2S -0.07688 0.04439 0.02348 0.00199 0.00129 39 5 H 1S 0.04891 0.02824 0.02308 0.00065 -0.00018 40 2S 0.07688 0.04439 0.02348 0.00199 0.00129 31 32 33 34 35 31 5ZZ 0.00795 32 5XY 0.00000 0.00001 33 5XZ 0.00000 0.00006 0.00147 34 5YZ 0.00000 0.00000 0.00000 0.00147 35 3 H 1S 0.00035 0.00000 0.00000 -0.01197 0.21172 36 2S -0.00526 0.00000 0.00000 -0.00769 0.14723 37 4 H 1S 0.00035 -0.00082 -0.01037 0.00599 -0.02543 38 2S -0.00526 -0.00070 -0.00666 0.00384 -0.04164 39 5 H 1S 0.00035 0.00082 0.01037 0.00599 -0.02543 40 2S -0.00526 0.00070 0.00666 0.00384 -0.04164 36 37 38 39 40 36 2S 0.11879 37 4 H 1S -0.04164 0.21172 38 2S -0.04076 0.14723 0.11879 39 5 H 1S -0.04164 -0.02543 -0.04164 0.21172 40 2S -0.04076 -0.04164 -0.04076 0.14723 0.11879 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05098 2 2S -0.01242 0.30872 3 2PX 0.00000 0.00000 0.43901 4 2PY 0.00000 0.00000 0.00000 0.43901 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.30185 6 3S -0.03436 0.24765 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11556 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11556 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08886 10 4XX -0.00153 0.00132 0.00000 0.00000 0.00000 11 4YY -0.00153 0.00132 0.00000 0.00000 0.00000 12 4ZZ -0.00136 -0.00301 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00001 17 2S 0.00000 0.00002 0.00000 0.00000 -0.00034 18 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 20 2PZ 0.00000 -0.00017 0.00000 0.00000 -0.00157 21 3S 0.00003 -0.00181 0.00000 0.00000 0.00893 22 3PX 0.00000 0.00000 -0.00119 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00119 0.00000 24 3PZ -0.00070 0.01563 0.00000 0.00000 0.08003 25 4S 0.00101 -0.01103 0.00000 0.00000 -0.01067 26 4PX 0.00000 0.00000 -0.00627 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.00627 0.00000 28 4PZ -0.00025 0.00492 0.00000 0.00000 0.02901 29 5XX 0.00000 -0.00013 0.00000 0.00000 -0.00044 30 5YY 0.00000 -0.00013 0.00000 0.00000 -0.00044 31 5ZZ -0.00005 0.00279 0.00000 0.00000 0.00719 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00104 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00104 0.00000 35 3 H 1S -0.00185 0.03053 0.00000 0.09155 0.00869 36 2S -0.00080 0.01326 0.00000 0.05086 0.00485 37 4 H 1S -0.00185 0.03053 0.06866 0.02289 0.00869 38 2S -0.00080 0.01326 0.03814 0.01271 0.00485 39 5 H 1S -0.00185 0.03053 0.06866 0.02289 0.00869 40 2S -0.00080 0.01326 0.03814 0.01271 0.00485 6 7 8 9 10 6 3S 0.31890 7 3PX 0.00000 0.09544 8 3PY 0.00000 0.00000 0.09544 9 3PZ 0.00000 0.00000 0.00000 0.08254 10 4XX 0.00112 0.00000 0.00000 0.00000 0.00125 11 4YY 0.00112 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.00002 0.00000 0.00000 0.00000 -0.00019 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S -0.00003 0.00000 0.00000 -0.00002 0.00000 17 2S 0.00118 0.00000 0.00000 0.00078 0.00000 18 2PX 0.00000 -0.00016 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00016 0.00000 0.00000 20 2PZ -0.00158 0.00000 0.00000 -0.00329 0.00000 21 3S -0.01390 0.00000 0.00000 -0.00229 -0.00019 22 3PX 0.00000 0.00483 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00483 0.00000 0.00000 24 3PZ 0.04370 0.00000 0.00000 0.06966 -0.00072 25 4S -0.03530 0.00000 0.00000 -0.02838 -0.00001 26 4PX 0.00000 0.00084 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00084 0.00000 0.00000 28 4PZ 0.02064 0.00000 0.00000 0.02323 -0.00118 29 5XX -0.00103 0.00000 0.00000 -0.00175 0.00000 30 5YY -0.00103 0.00000 0.00000 -0.00175 0.00000 31 5ZZ 0.00677 0.00000 0.00000 0.00770 -0.00004 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00126 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00126 0.00000 0.00000 35 3 H 1S 0.03881 0.00000 0.05797 0.00578 -0.00096 36 2S 0.01345 0.00000 0.04882 0.00541 -0.00240 37 4 H 1S 0.03881 0.04348 0.01449 0.00578 0.00290 38 2S 0.01345 0.03661 0.01220 0.00541 0.00251 39 5 H 1S 0.03881 0.04348 0.01449 0.00578 0.00290 40 2S 0.01345 0.03661 0.01220 0.00541 0.00251 11 12 13 14 15 11 4YY 0.00125 12 4ZZ -0.00019 0.00201 13 4XY 0.00000 0.00000 0.00102 14 4XZ 0.00000 0.00000 0.00000 0.00111 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 16 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00007 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 20 2PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 21 3S -0.00019 0.00232 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00176 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00176 24 3PZ -0.00072 0.00653 0.00000 0.00000 0.00000 25 4S -0.00001 0.00017 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00167 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00167 28 4PZ -0.00118 0.00323 0.00000 0.00000 0.00000 29 5XX 0.00000 -0.00004 0.00000 0.00000 0.00000 30 5YY 0.00000 -0.00004 0.00000 0.00000 0.00000 31 5ZZ -0.00004 0.00067 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 35 3 H 1S 0.00586 -0.00088 0.00000 0.00000 0.00159 36 2S 0.00446 -0.00157 0.00000 0.00000 0.00038 37 4 H 1S -0.00051 -0.00088 0.00251 0.00119 0.00040 38 2S -0.00092 -0.00157 0.00047 0.00029 0.00010 39 5 H 1S -0.00051 -0.00088 0.00251 0.00119 0.00040 40 2S -0.00092 -0.00157 0.00047 0.00029 0.00010 16 17 18 19 20 16 2 Cl 1S 2.16073 17 2S -0.16508 2.38856 18 2PX 0.00000 0.00000 2.12843 19 2PY 0.00000 0.00000 0.00000 2.12843 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.07208 21 3S 0.00055 -0.15093 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.11816 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.11816 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07024 25 4S 0.00233 -0.07380 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.01775 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.01775 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00715 29 5XX 0.00006 -0.00380 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00380 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00515 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 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 0.00000 0.00000 35 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00009 0.00000 0.00015 0.00017 37 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00009 0.00011 0.00004 0.00017 39 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00009 0.00011 0.00004 0.00017 21 22 23 24 25 21 3S 1.22062 22 3PX 0.00000 1.07322 23 3PY 0.00000 0.00000 1.07322 24 3PZ 0.00000 0.00000 0.00000 0.69414 25 4S 0.43328 0.00000 0.00000 0.00000 0.27052 26 4PX 0.00000 0.37260 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.37260 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.13204 0.00000 29 5XX -0.01503 0.00000 0.00000 0.00000 -0.00145 30 5YY -0.01503 0.00000 0.00000 0.00000 -0.00145 31 5ZZ -0.00098 0.00000 0.00000 0.00000 -0.00976 32 5XY 0.00000 0.00000 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 0.00000 0.00000 35 3 H 1S -0.00012 0.00000 -0.00037 -0.00052 -0.00031 36 2S -0.00097 0.00000 -0.00623 -0.00656 0.00203 37 4 H 1S -0.00012 -0.00028 -0.00009 -0.00052 -0.00031 38 2S -0.00097 -0.00467 -0.00156 -0.00656 0.00203 39 5 H 1S -0.00012 -0.00028 -0.00009 -0.00052 -0.00031 40 2S -0.00097 -0.00467 -0.00156 -0.00656 0.00203 26 27 28 29 30 26 4PX 0.33514 27 4PY 0.00000 0.33514 28 4PZ 0.00000 0.00000 0.06755 29 5XX 0.00000 0.00000 0.00000 0.00155 30 5YY 0.00000 0.00000 0.00000 0.00051 0.00155 31 5ZZ 0.00000 0.00000 0.00000 -0.00050 -0.00050 32 5XY 0.00000 0.00000 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 0.00000 0.00000 35 3 H 1S 0.00000 -0.00386 -0.00328 0.00000 0.00000 36 2S 0.00000 -0.01489 -0.00819 0.00004 0.00012 37 4 H 1S -0.00289 -0.00096 -0.00328 0.00000 0.00000 38 2S -0.01117 -0.00372 -0.00819 0.00010 0.00006 39 5 H 1S -0.00289 -0.00096 -0.00328 0.00000 0.00000 40 2S -0.01117 -0.00372 -0.00819 0.00010 0.00006 31 32 33 34 35 31 5ZZ 0.00795 32 5XY 0.00000 0.00001 33 5XZ 0.00000 0.00000 0.00147 34 5YZ 0.00000 0.00000 0.00000 0.00147 35 3 H 1S 0.00000 0.00000 0.00000 0.00004 0.21172 36 2S -0.00044 0.00000 0.00000 0.00026 0.09692 37 4 H 1S 0.00000 0.00000 0.00003 0.00001 -0.00045 38 2S -0.00044 0.00000 0.00019 0.00006 -0.00611 39 5 H 1S 0.00000 0.00000 0.00003 0.00001 -0.00045 40 2S -0.00044 0.00000 0.00019 0.00006 -0.00611 36 37 38 39 40 36 2S 0.11879 37 4 H 1S -0.00611 0.21172 38 2S -0.01620 0.09692 0.11879 39 5 H 1S -0.00611 -0.00045 -0.00611 0.21172 40 2S -0.01620 -0.00611 -0.01620 0.09692 0.11879 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.68506 3 2PX 0.76178 4 2PY 0.76178 5 2PZ 0.54303 6 3S 0.71058 7 3PX 0.37795 8 3PY 0.37795 9 3PZ 0.26885 10 4XX 0.00721 11 4YY 0.00721 12 4ZZ 0.00251 13 4XY 0.00699 14 4XZ 0.00747 15 4YZ 0.00747 16 2 Cl 1S 1.99865 17 2S 1.98783 18 2PX 1.99258 19 2PY 1.99258 20 2PZ 1.98846 21 3S 1.46212 22 3PX 1.32316 23 3PY 1.32316 24 3PZ 0.94811 25 4S 0.54061 26 4PX 0.65810 27 4PY 0.65810 28 4PZ 0.23645 29 5XX -0.02180 30 5YY -0.02180 31 5ZZ 0.01481 32 5XY 0.00002 33 5XZ 0.00421 34 5YZ 0.00421 35 3 H 1S 0.52420 36 2S 0.27338 37 4 H 1S 0.52420 38 2S 0.27338 39 5 H 1S 0.52420 40 2S 0.27338 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175207 0.221079 0.373790 0.373790 0.373790 2 Cl 0.221079 16.997001 -0.042833 -0.042833 -0.042833 3 H 0.373790 -0.042833 0.524359 -0.028865 -0.028865 4 H 0.373790 -0.042833 -0.028865 0.524359 -0.028865 5 H 0.373790 -0.042833 -0.028865 -0.028865 0.524359 Mulliken charges: 1 1 C -0.517657 2 Cl -0.089581 3 H 0.202413 4 H 0.202413 5 H 0.202413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089581 2 Cl -0.089581 Electronic spatial extent (au): = 132.3497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0819 Tot= 2.0819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7516 YY= -19.7516 ZZ= -17.9422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6032 YY= -0.6032 ZZ= 1.2063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7610 ZZZ= 1.7843 XYY= 0.0000 XXY= -0.7610 XXZ= -0.9224 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9224 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.4100 YYYY= -27.4100 ZZZZ= -115.9259 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1166 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1367 XXZZ= -23.9091 YYZZ= -23.9091 XXYZ= 1.1166 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.087930677072D+01 E-N=-1.287699804603D+03 KE= 4.982826724169D+02 Symmetry A' KE= 4.505068105988D+02 Symmetry A" KE= 4.777586181813D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.535240 136.907114 2 (A1)--O -10.245913 15.883644 3 (A1)--O -9.451619 21.548287 4 (A1)--O -7.215832 20.536899 5 (E)--O -7.205573 20.555482 6 (E)--O -7.205573 20.555482 7 (A1)--O -0.848434 2.528957 8 (A1)--O -0.680410 1.954728 9 (E)--O -0.452374 1.068159 10 (E)--O -0.452374 1.068159 11 (A1)--O -0.412214 2.005847 12 (E)--O -0.296453 2.264290 13 (E)--O -0.296453 2.264290 14 (A1)--V 0.025993 2.138049 15 (A1)--V 0.106475 1.054637 16 (E)--V 0.142771 0.881733 17 (E)--V 0.142771 0.881733 18 (A1)--V 0.402377 2.341426 19 (A1)--V 0.443300 2.180203 20 (E)--V 0.460918 2.692425 21 (E)--V 0.460918 2.692425 22 (E)--V 0.526480 1.767199 23 (E)--V 0.526480 1.767199 24 (A1)--V 0.555447 2.145312 25 (E)--V 0.837311 2.584798 26 (E)--V 0.837311 2.584798 27 (A1)--V 0.876103 2.723255 28 (E)--V 0.896592 2.622700 29 (E)--V 0.896592 2.622700 30 (E)--V 0.933535 2.550586 31 (E)--V 0.933535 2.550586 32 (A1)--V 1.030679 2.768098 33 (A1)--V 1.241308 2.352021 34 (E)--V 1.681997 2.936812 35 (E)--V 1.681997 2.936812 36 (A1)--V 2.124764 3.806200 37 (E)--V 2.204967 3.600790 38 (E)--V 2.204967 3.600790 39 (A1)--V 4.084821 11.097645 40 (A1)--V 4.299379 13.971970 Total kinetic energy from orbitals= 4.982826724169D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/306651/Gau-25654.EIn" output file "/scratch/webmo-13362/306651/Gau-25654.EOu" message file "/scratch/webmo-13362/306651/Gau-25654.EMs" fchk file "/scratch/webmo-13362/306651/Gau-25654.EFC" mat. el file "/scratch/webmo-13362/306651/Gau-25654.EUF" Writing Wrt12E file "/scratch/webmo-13362/306651/Gau-25654.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 820 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: CH3Cl C3v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24588 2 C 1 s Val( 2s) 1.19602 -0.29066 3 C 1 s Ryd( 3s) 0.00021 1.06890 4 C 1 s Ryd( 4s) 0.00001 4.11978 5 C 1 px Val( 2p) 1.27193 -0.12680 6 C 1 px Ryd( 3p) 0.00071 0.57147 7 C 1 py Val( 2p) 1.27193 -0.12680 8 C 1 py Ryd( 3p) 0.00071 0.57147 9 C 1 pz Val( 2p) 0.90338 -0.14852 10 C 1 pz Ryd( 3p) 0.00100 0.55596 11 C 1 dxy Ryd( 3d) 0.00113 1.97958 12 C 1 dxz Ryd( 3d) 0.00102 1.77088 13 C 1 dyz Ryd( 3d) 0.00102 1.77088 14 C 1 dx2y2 Ryd( 3d) 0.00113 1.97958 15 C 1 dz2 Ryd( 3d) 0.00242 1.94161 16 Cl 2 s Cor( 1s) 2.00000 -101.46586 17 Cl 2 s Cor( 2s) 2.00000 -9.52070 18 Cl 2 s Val( 3s) 1.86777 -0.71984 19 Cl 2 s Ryd( 4s) 0.00286 0.54117 20 Cl 2 s Ryd( 5s) 0.00000 4.24046 21 Cl 2 px Cor( 2p) 2.00000 -7.20552 22 Cl 2 px Val( 3p) 1.98071 -0.30403 23 Cl 2 px Ryd( 4p) 0.00157 0.48111 24 Cl 2 py Cor( 2p) 2.00000 -7.20552 25 Cl 2 py Val( 3p) 1.98071 -0.30403 26 Cl 2 py Ryd( 4p) 0.00157 0.48111 27 Cl 2 pz Cor( 2p) 1.99999 -7.21584 28 Cl 2 pz Val( 3p) 1.23682 -0.25417 29 Cl 2 pz Ryd( 4p) 0.00387 0.47159 30 Cl 2 dxy Ryd( 3d) 0.00001 0.88583 31 Cl 2 dxz Ryd( 3d) 0.00141 0.94002 32 Cl 2 dyz Ryd( 3d) 0.00141 0.94002 33 Cl 2 dx2y2 Ryd( 3d) 0.00001 0.88583 34 Cl 2 dz2 Ryd( 3d) 0.00588 1.14876 35 H 3 s Val( 1s) 0.75306 0.08511 36 H 3 s Ryd( 2s) 0.00122 0.59805 37 H 4 s Val( 1s) 0.75306 0.08511 38 H 4 s Ryd( 2s) 0.00122 0.59805 39 H 5 s Val( 1s) 0.75306 0.08511 40 H 5 s Ryd( 2s) 0.00122 0.59805 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.65262 1.99999 4.64327 0.00936 6.65262 Cl 2 -0.08456 9.99999 7.06600 0.01857 17.08456 H 3 0.24573 0.00000 0.75306 0.00122 0.75427 H 4 0.24573 0.00000 0.75306 0.00122 0.75427 H 5 0.24573 0.00000 0.75306 0.00122 0.75427 ==================================================================== * Total * 0.00000 11.99998 13.96844 0.03158 26.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 13.96844 ( 99.7746% of 14) Natural Minimal Basis 25.96842 ( 99.8785% of 26) Natural Rydberg Basis 0.03158 ( 0.1215% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.20)2p( 3.45)3d( 0.01) Cl 2 [core]3s( 1.87)3p( 5.20)3d( 0.01)4p( 0.01) H 3 1s( 0.75) H 4 1s( 0.75) H 5 1s( 0.75) 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 25.95186 0.04814 6 4 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 13.95188 ( 99.656% of 14) ================== ============================= Total Lewis 25.95186 ( 99.815% of 26) ----------------------------------------------------- Valence non-Lewis 0.03612 ( 0.139% of 26) Rydberg non-Lewis 0.01201 ( 0.046% of 26) ================== ============================= Total non-Lewis 0.04814 ( 0.185% of 26) ------------------------------------------------------- (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. (2.00000) 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. (1.99999) 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. (1.99758) LP ( 1)Cl 2 s( 85.30%)p 0.17( 14.69%)d 0.00( 0.01%) 0.0000 0.0000 0.9235 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3831 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0088 8. (1.98165) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0139 0.0000 0.0000 0.0000 9. (1.98165) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0007 0.0000 10. (1.99777) BD ( 1) C 1-Cl 2 ( 43.99%) 0.6633* C 1 s( 18.18%)p 4.49( 81.59%)d 0.01( 0.22%) 0.0000 0.4263 -0.0055 0.0033 0.0000 0.0000 0.0000 0.0000 0.9032 0.0116 0.0000 0.0000 0.0000 0.0000 0.0474 ( 56.01%) 0.7484*Cl 2 s( 14.89%)p 5.68( 84.60%)d 0.03( 0.51%) 0.0000 0.0000 0.3828 -0.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9181 0.0562 0.0000 0.0000 0.0000 0.0000 0.0715 11. (1.99775) BD ( 1) C 1- H 3 ( 62.67%) 0.7917* C 1 s( 27.27%)p 2.66( 72.64%)d 0.00( 0.09%) 0.0000 0.5222 0.0013 -0.0007 0.0000 0.0000 0.8160 -0.0024 -0.2458 -0.0033 0.0000 0.0000 -0.0128 -0.0243 -0.0120 ( 37.33%) 0.6110* H 3 s(100.00%) 1.0000 0.0029 12. (1.99775) BD ( 1) C 1- H 4 ( 62.67%) 0.7917* C 1 s( 27.27%)p 2.66( 72.64%)d 0.00( 0.09%) 0.0000 0.5222 0.0013 -0.0007 0.7067 -0.0020 -0.4080 0.0012 -0.2458 -0.0033 -0.0211 -0.0111 0.0064 0.0122 -0.0120 ( 37.33%) 0.6110* H 4 s(100.00%) 1.0000 0.0029 13. (1.99775) BD ( 1) C 1- H 5 ( 62.67%) 0.7917* C 1 s( 27.27%)p 2.66( 72.64%)d 0.00( 0.09%) 0.0000 0.5222 0.0013 -0.0007 -0.7067 0.0020 -0.4080 0.0012 -0.2458 -0.0033 0.0211 0.0111 0.0064 0.0122 -0.0120 ( 37.33%) 0.6110* H 5 s(100.00%) 1.0000 0.0029 ---------------- non-Lewis ---------------------------------------------------- 14. (0.00112) BD*( 1) C 1-Cl 2 ( 56.01%) 0.7484* C 1 s( 18.18%)p 4.49( 81.59%)d 0.01( 0.22%) 0.0000 0.4263 -0.0055 0.0033 0.0000 0.0000 0.0000 0.0000 0.9032 0.0116 0.0000 0.0000 0.0000 0.0000 0.0474 ( 43.99%) -0.6633*Cl 2 s( 14.89%)p 5.68( 84.60%)d 0.03( 0.51%) 0.0000 0.0000 0.3828 -0.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9181 0.0562 0.0000 0.0000 0.0000 0.0000 0.0715 15. (0.01167) BD*( 1) C 1- H 3 ( 37.33%) 0.6110* C 1 s( 27.27%)p 2.66( 72.64%)d 0.00( 0.09%) 0.0000 -0.5222 -0.0013 0.0007 0.0000 0.0000 -0.8160 0.0024 0.2458 0.0033 0.0000 0.0000 0.0128 0.0243 0.0120 ( 62.67%) -0.7917* H 3 s(100.00%) -1.0000 -0.0029 16. (0.01167) BD*( 1) C 1- H 4 ( 37.33%) 0.6110* C 1 s( 27.27%)p 2.66( 72.64%)d 0.00( 0.09%) 0.0000 -0.5222 -0.0013 0.0007 -0.7067 0.0020 0.4080 -0.0012 0.2458 0.0033 0.0211 0.0111 -0.0064 -0.0122 0.0120 ( 62.67%) -0.7917* H 4 s(100.00%) -1.0000 -0.0029 17. (0.01167) BD*( 1) C 1- H 5 ( 37.33%) 0.6110* C 1 s( 27.27%)p 2.66( 72.64%)d 0.00( 0.09%) 0.0000 -0.5222 -0.0013 0.0007 0.7067 -0.0020 0.4080 -0.0012 0.2458 0.0033 -0.0211 -0.0111 -0.0064 -0.0122 0.0120 ( 62.67%) -0.7917* H 5 s(100.00%) -1.0000 -0.0029 18. (0.00148) RY ( 1) C 1 s( 0.00%)p 1.00( 46.39%)d 1.16( 53.61%) 0.0000 0.0000 0.0000 0.0000 0.0123 -0.6810 0.0000 0.0000 0.0000 0.0000 0.0987 0.7255 0.0000 0.0000 0.0000 19. (0.00148) RY ( 2) C 1 s( 0.00%)p 1.00( 46.39%)d 1.16( 53.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 -0.6810 0.0000 0.0000 0.0000 0.0000 0.7255 0.0987 0.0000 20. (0.00104) RY ( 3) C 1 s( 17.80%)p 4.62( 82.18%)d 0.00( 0.01%) 0.0000 -0.0001 0.4198 0.0425 0.0000 0.0000 0.0000 0.0000 0.0146 -0.9064 0.0000 0.0000 0.0000 0.0000 -0.0111 21. (0.00000) RY ( 4) C 1 s( 15.19%)p 0.19( 2.92%)d 5.39( 81.89%) 22. (0.00000) RY ( 5) C 1 s( 87.16%)p 0.09( 7.81%)d 0.06( 5.02%) 23. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 52.66%)d 0.90( 47.34%) 24. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 1.07%)d92.57( 98.93%) 25. (0.00000) RY ( 8) C 1 s( 79.84%)p 0.09( 7.35%)d 0.16( 12.81%) 26. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 52.66%)d 0.90( 47.34%) 27. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 1.07%)d92.57( 98.93%) 28. (0.00204) RY ( 1)Cl 2 s( 0.00%)p 1.00( 49.66%)d 1.01( 50.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.7047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0524 0.7076 0.0000 0.0000 0.0000 29. (0.00204) RY ( 2)Cl 2 s( 0.00%)p 1.00( 49.66%)d 1.01( 50.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.7047 0.0000 0.0000 0.0000 0.0000 0.0000 0.7076 0.0524 0.0000 30. (0.00026) RY ( 3)Cl 2 s( 32.78%)p 1.28( 42.01%)d 0.77( 25.21%) 0.0000 0.0000 0.0213 0.5721 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0993 -0.6405 0.0000 0.0000 0.0000 0.0000 -0.5021 31. (0.00000) RY ( 4)Cl 2 s( 0.00%)p 1.00( 49.88%)d 1.00( 50.12%) 32. (0.00000) RY ( 5)Cl 2 s( 26.92%)p 2.07( 55.67%)d 0.65( 17.41%) 33. (0.00000) RY ( 6)Cl 2 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 34. (0.00000) RY ( 7)Cl 2 s( 96.96%)p 0.03( 2.96%)d 0.00( 0.07%) 35. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 49.88%)d 1.00( 50.12%) 36. (0.00000) RY ( 9)Cl 2 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 37. (0.00000) RY (10)Cl 2 s( 43.16%)p 0.00( 0.06%)d 1.32( 56.79%) 38. (0.00122) RY ( 1) H 3 s(100.00%) -0.0029 1.0000 39. (0.00122) RY ( 1) H 4 s(100.00%) -0.0029 1.0000 40. (0.00122) RY ( 1) H 5 s(100.00%) -0.0029 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 2)Cl 2 -- -- 91.8 179.9 -- -- -- -- 9. LP ( 3)Cl 2 -- -- 91.8 270.0 -- -- -- -- 11. BD ( 1) C 1- H 3 108.5 90.0 107.1 90.0 1.4 -- -- -- 12. BD ( 1) C 1- H 4 108.5 330.0 107.1 330.0 1.4 -- -- -- 13. BD ( 1) C 1- H 5 108.5 210.0 107.1 210.0 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 7. LP ( 1)Cl 2 20. RY ( 3) C 1 0.87 1.36 0.031 8. LP ( 2)Cl 2 16. BD*( 1) C 1- H 4 2.69 0.75 0.040 8. LP ( 2)Cl 2 17. BD*( 1) C 1- H 5 2.69 0.75 0.040 8. LP ( 2)Cl 2 18. RY ( 1) C 1 0.74 1.51 0.030 9. LP ( 3)Cl 2 15. BD*( 1) C 1- H 3 3.58 0.75 0.046 9. LP ( 3)Cl 2 16. BD*( 1) C 1- H 4 0.90 0.75 0.023 9. LP ( 3)Cl 2 17. BD*( 1) C 1- H 5 0.90 0.75 0.023 9. LP ( 3)Cl 2 19. RY ( 2) C 1 0.74 1.51 0.030 11. BD ( 1) C 1- H 3 29. RY ( 2)Cl 2 0.86 1.17 0.028 12. BD ( 1) C 1- H 4 28. RY ( 1)Cl 2 0.65 1.17 0.025 13. BD ( 1) C 1- H 5 28. RY ( 1)Cl 2 0.65 1.17 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH3Cl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24588 2. CR ( 1)Cl 2 2.00000 -101.46586 3. CR ( 2)Cl 2 2.00000 -9.52070 4. CR ( 3)Cl 2 2.00000 -7.20552 5. CR ( 4)Cl 2 2.00000 -7.20552 6. CR ( 5)Cl 2 1.99999 -7.21584 7. LP ( 1)Cl 2 1.99758 -0.68592 20(v) 8. LP ( 2)Cl 2 1.98165 -0.30425 16(v),17(v),18(v) 9. LP ( 3)Cl 2 1.98165 -0.30425 15(v),16(v),17(v),19(v) 10. BD ( 1) C 1-Cl 2 1.99777 -0.57594 11. BD ( 1) C 1- H 3 1.99775 -0.51729 29(v) 12. BD ( 1) C 1- H 4 1.99775 -0.51729 28(v) 13. BD ( 1) C 1- H 5 1.99775 -0.51729 28(v) ------ non-Lewis ---------------------------------- 14. BD*( 1) C 1-Cl 2 0.00112 0.11083 15. BD*( 1) C 1- H 3 0.01167 0.44468 16. BD*( 1) C 1- H 4 0.01167 0.44468 17. BD*( 1) C 1- H 5 0.01167 0.44468 18. RY ( 1) C 1 0.00148 1.20309 19. RY ( 2) C 1 0.00148 1.20309 20. RY ( 3) C 1 0.00104 0.67317 21. RY ( 4) C 1 0.00000 1.76432 22. RY ( 5) C 1 0.00000 2.42204 23. RY ( 6) C 1 0.00000 1.15050 24. RY ( 7) C 1 0.00000 1.96243 25. RY ( 8) C 1 0.00000 2.81807 26. RY ( 9) C 1 0.00000 1.15050 27. RY (10) C 1 0.00000 1.96243 28. RY ( 1)Cl 2 0.00204 0.65056 29. RY ( 2)Cl 2 0.00204 0.65056 30. RY ( 3)Cl 2 0.00026 0.52352 31. RY ( 4)Cl 2 0.00000 0.77279 32. RY ( 5)Cl 2 0.00000 0.73790 33. RY ( 6)Cl 2 0.00000 0.88384 34. RY ( 7)Cl 2 0.00000 4.05226 35. RY ( 8)Cl 2 0.00000 0.77279 36. RY ( 9)Cl 2 0.00000 0.88384 37. RY (10)Cl 2 0.00000 1.07140 38. RY ( 1) H 3 0.00122 0.59631 39. RY ( 1) H 4 0.00122 0.59631 40. RY ( 1) H 5 0.00122 0.59631 ------------------------------- Total Lewis 25.95186 ( 99.8149%) Valence non-Lewis 0.03612 ( 0.1389%) Rydberg non-Lewis 0.01201 ( 0.0462%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 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 : 824606 words of 99983095 available 2 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 2 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.04814, f(w)=0.74001 converged after 6 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.04814 0.00531 0.74001 0.77160 0.77160 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. H 1 0 0 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 98.25 2 0.75 C 1-Cl 2, ( C 1- H 3), (Cl 2), H 3 3 0.50 C 1-Cl 2, ( C 1- H 4), (Cl 2), H 4 4 0.50 C 1-Cl 2, ( C 1- H 5), (Cl 2), H 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.0175 0.9925 0.9950 0.9950 c --- 0.8800 0.7410 0.7428 0.7428 i --- 0.1376 0.2515 0.2522 0.2522 2. Cl t 1.0175 2.9825 0.0000 0.0000 0.0000 c 0.8800 --- 0.0000 0.0000 0.0000 i 0.1376 --- 0.0000 0.0000 0.0000 3. H t 0.9925 0.0000 0.0075 0.0000 0.0000 c 0.7410 0.0000 --- 0.0000 0.0000 i 0.2515 0.0000 --- 0.0000 0.0000 4. H t 0.9950 0.0000 0.0000 0.0050 0.0000 c 0.7428 0.0000 0.0000 --- 0.0000 i 0.2522 0.0000 0.0000 --- 0.0000 5. H t 0.9950 0.0000 0.0000 0.0000 0.0050 c 0.7428 0.0000 0.0000 0.0000 --- i 0.2522 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.1066 0.8934 2. Cl 1.0175 0.8800 0.1376 3. H 0.9925 0.7410 0.2515 4. H 0.9950 0.7428 0.2522 5. H 0.9950 0.7428 0.2522 $NRTSTR STR ! Wgt = 98.25% LONE 2 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 1157309 words (8.83 MB) Maximum scratch memory used by G09NBO was 16495 words (0.13 MB) Read Unf file /scratch/webmo-13362/306651/Gau-25654.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH3Cl C3v NAtoms= 5 NBasis= 40 NBsUse= 40 ICharg= 0 Multip= 1 NE= 26 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= -500.108532506 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C1H3Cl1\BESSELMAN\02-Nov-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \CH3Cl C3v\\0,1\C\Cl,1,1.802939\H,1,1.090003631,2,108.5338025\H,1,1.09 0003625,2,108.5338026,3,120.0000002,0\H,1,1.090003625,2,108.5338026,3, -120.0000002,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-500.1085325\RM SD=2.142e-09\Dipole=0.,0.,-0.819091\Quadrupole=-0.4484323,-0.4484323,0 .8968646,0.,0.,0.\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 15.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 05:01:19 2018.