Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286486/Gau-15632.inp" -scrdir="/scratch/webmo-13362/286486/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15633. 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; ----- CH3Cl ----- 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 1.80202 B2 1.0902 B3 1.09019 B4 1.09019 A1 108.57533 A2 108.57534 A3 108.57534 D1 120.00001 D2 -120.00001 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 1.802016 3 1 0 1.033402 0.000000 -0.347283 4 1 0 -0.516701 -0.894952 -0.347283 5 1 0 -0.516701 0.894952 -0.347283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.802016 0.000000 3 H 1.090195 2.384828 0.000000 4 H 1.090195 2.384828 1.789905 0.000000 5 H 1.090195 2.384828 1.789905 1.789904 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 -1.138170 2 17 0 0.000000 0.000000 0.663846 3 1 0 0.000000 1.033402 -1.485453 4 1 0 0.894952 -0.516701 -1.485453 5 1 0 -0.894952 -0.516701 -1.485453 --------------------------------------------------------------------- Rotational constants (GHZ): 156.5208518 13.0492863 13.0492863 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 50.8937941894 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= 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=1223342. 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) = -500.108531798 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 -- -101.53529 -10.24588 -9.45168 -7.21589 -7.20563 Alpha occ. eigenvalues -- -7.20563 -0.84862 -0.68032 -0.45229 -0.45229 Alpha occ. eigenvalues -- -0.41241 -0.29646 -0.29646 Alpha virt. eigenvalues -- 0.02625 0.10655 0.14271 0.14271 0.40233 Alpha virt. eigenvalues -- 0.44307 0.46090 0.46090 0.52655 0.52655 Alpha virt. eigenvalues -- 0.55568 0.83712 0.83712 0.87631 0.89648 Alpha virt. eigenvalues -- 0.89648 0.93360 0.93360 1.03099 1.24110 Alpha virt. eigenvalues -- 1.68222 1.68222 2.12530 2.20485 2.20485 Alpha virt. eigenvalues -- 4.08467 4.29965 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -101.53529 -10.24588 -9.45168 -7.21589 -7.20563 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 5 2PZ 0.00008 0.00061 -0.00066 0.00101 0.00000 6 3S 0.00017 -0.01509 0.00042 0.00250 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00022 9 3PZ -0.00007 -0.00089 0.00152 0.00033 0.00000 10 4XX -0.00001 -0.00909 0.00001 -0.00032 0.00001 11 4YY -0.00001 -0.00909 0.00001 -0.00032 -0.00001 12 4ZZ -0.00004 -0.00937 -0.00093 0.00216 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 -0.00027 16 2 Cl 1S 0.99600 -0.00001 -0.28466 -0.00180 0.00000 17 2S 0.01517 -0.00003 1.02221 0.00658 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.99113 20 2PZ -0.00005 0.00000 -0.00598 0.99057 0.00000 21 3S -0.02103 0.00007 0.07406 -0.00012 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02815 24 3PZ 0.00004 -0.00015 -0.00105 0.03003 0.00000 25 4S 0.00160 0.00281 -0.01355 -0.00007 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00776 28 4PZ -0.00003 -0.00175 0.00187 -0.00815 0.00000 29 5XX 0.00756 -0.00016 -0.01665 0.00023 0.00001 30 5YY 0.00756 -0.00016 -0.01665 0.00023 -0.00001 31 5ZZ 0.00755 -0.00019 -0.01606 -0.00130 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 -0.00038 35 3 H 1S -0.00002 -0.00010 -0.00012 -0.00006 -0.00016 36 2S -0.00009 0.00249 0.00098 -0.00127 0.00086 37 4 H 1S -0.00002 -0.00010 -0.00012 -0.00006 0.00008 38 2S -0.00009 0.00249 0.00098 -0.00127 -0.00043 39 5 H 1S -0.00002 -0.00010 -0.00012 -0.00006 0.00008 40 2S -0.00009 0.00249 0.00098 -0.00127 -0.00043 6 7 8 9 10 (E)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -7.20563 -0.84862 -0.68032 -0.45229 -0.45229 1 1 C 1S 0.00000 -0.11034 0.16556 0.00000 0.00000 2 2S 0.00000 0.20910 -0.32886 0.00000 0.00000 3 2PX -0.00008 0.00000 0.00000 0.00000 0.44435 4 2PY 0.00000 0.00000 0.00000 0.44435 0.00000 5 2PZ 0.00000 0.08049 0.10526 0.00000 0.00000 6 3S 0.00000 0.20106 -0.33758 0.00000 0.00000 7 3PX 0.00022 0.00000 0.00000 0.00000 0.21475 8 3PY 0.00000 0.00000 0.00000 0.21475 0.00000 9 3PZ 0.00000 0.02439 0.03062 0.00000 0.00000 10 4XX 0.00000 -0.00316 -0.00623 -0.01798 0.00000 11 4YY 0.00000 -0.00316 -0.00623 0.01798 0.00000 12 4ZZ 0.00000 0.01166 0.01251 0.00000 0.00000 13 4XY 0.00001 0.00000 0.00000 0.00000 -0.02076 14 4XZ -0.00027 0.00000 0.00000 0.00000 -0.00696 15 4YZ 0.00000 0.00000 0.00000 -0.00696 0.00000 16 2 Cl 1S 0.00000 0.06996 0.04630 0.00000 0.00000 17 2S 0.00000 -0.31490 -0.20881 0.00000 0.00000 18 2PX 0.99113 0.00000 0.00000 0.00000 -0.08112 19 2PY 0.00000 0.00000 0.00000 -0.08112 0.00000 20 2PZ 0.00000 0.04773 -0.04218 0.00000 0.00000 21 3S 0.00000 0.62555 0.43402 0.00000 0.00000 22 3PX 0.02815 0.00000 0.00000 0.00000 0.20146 23 3PY 0.00000 0.00000 0.00000 0.20146 0.00000 24 3PZ 0.00000 -0.11360 0.09759 0.00000 0.00000 25 4S 0.00000 0.21938 0.21905 0.00000 0.00000 26 4PX -0.00776 0.00000 0.00000 0.00000 0.08053 27 4PY 0.00000 0.00000 0.00000 0.08053 0.00000 28 4PZ 0.00000 -0.00451 0.01375 0.00000 0.00000 29 5XX 0.00000 -0.01687 -0.00084 -0.00115 0.00000 30 5YY 0.00000 -0.01687 -0.00084 0.00115 0.00000 31 5ZZ 0.00000 0.02677 -0.01856 0.00000 0.00000 32 5XY 0.00001 0.00000 0.00000 0.00000 -0.00132 33 5XZ -0.00038 0.00000 0.00000 0.00000 -0.02648 34 5YZ 0.00000 0.00000 0.00000 -0.02648 0.00000 35 3 H 1S 0.00000 0.05497 -0.13500 0.25358 0.00000 36 2S 0.00000 0.00210 -0.04099 0.17823 0.00000 37 4 H 1S -0.00014 0.05497 -0.13500 -0.12679 0.21960 38 2S 0.00074 0.00210 -0.04099 -0.08911 0.15435 39 5 H 1S 0.00014 0.05497 -0.13500 -0.12679 -0.21960 40 2S -0.00074 0.00210 -0.04099 -0.08911 -0.15435 11 12 13 14 15 (A1)--O (E)--O (E)--O (A1)--V (A1)--V Eigenvalues -- -0.41241 -0.29646 -0.29646 0.02625 0.10655 1 1 C 1S 0.00270 0.00000 0.00000 -0.12002 -0.11511 2 2S -0.00189 0.00000 0.00000 0.19323 0.12842 3 2PX 0.00000 0.00000 -0.14837 0.00000 0.00000 4 2PY 0.00000 -0.14837 0.00000 0.00000 0.00000 5 2PZ -0.36535 0.00000 0.00000 0.39456 -0.29628 6 3S -0.06942 0.00000 0.00000 1.30819 2.06789 7 3PX 0.00000 0.00000 -0.04057 0.00000 0.00000 8 3PY 0.00000 -0.04057 0.00000 0.00000 0.00000 9 3PZ -0.19920 0.00000 0.00000 0.73521 -0.72084 10 4XX 0.01038 0.00777 0.00000 -0.00196 -0.01881 11 4YY 0.01038 -0.00777 0.00000 -0.00196 -0.01881 12 4ZZ -0.02486 0.00000 0.00000 -0.01989 0.01175 13 4XY 0.00000 0.00000 0.00897 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02256 0.00000 0.00000 15 4YZ 0.00000 0.02256 0.00000 0.00000 0.00000 16 2 Cl 1S 0.01664 0.00000 0.00000 -0.02228 0.01631 17 2S -0.07946 0.00000 0.00000 0.10890 -0.04665 18 2PX 0.00000 0.00000 -0.27440 0.00000 0.00000 19 2PY 0.00000 -0.27440 0.00000 0.00000 0.00000 20 2PZ -0.22520 0.00000 0.00000 -0.16978 0.04656 21 3S 0.15708 0.00000 0.00000 -0.21982 0.24890 22 3PX 0.00000 0.00000 0.70376 0.00000 0.00000 23 3PY 0.00000 0.70376 0.00000 0.00000 0.00000 24 3PZ 0.56899 0.00000 0.00000 0.45546 -0.13696 25 4S 0.19754 0.00000 0.00000 -0.66736 -0.05241 26 4PX 0.00000 0.00000 0.40124 0.00000 0.00000 27 4PY 0.00000 0.40124 0.00000 0.00000 0.00000 28 4PZ 0.18280 0.00000 0.00000 0.88281 -0.12092 29 5XX 0.01247 0.00100 0.00000 -0.04400 0.01264 30 5YY 0.01247 -0.00100 0.00000 -0.04400 0.01264 31 5ZZ -0.05101 0.00000 0.00000 0.11623 0.01052 32 5XY 0.00000 0.00000 0.00115 0.00000 0.00000 33 5XZ 0.00000 0.00000 -0.00593 0.00000 0.00000 34 5YZ 0.00000 -0.00593 0.00000 0.00000 0.00000 35 3 H 1S 0.07462 -0.12140 0.00000 -0.01062 -0.04405 36 2S 0.06724 -0.14659 0.00000 -0.24401 -1.10195 37 4 H 1S 0.07462 0.06070 -0.10513 -0.01062 -0.04405 38 2S 0.06724 0.07329 -0.12695 -0.24401 -1.10195 39 5 H 1S 0.07462 0.06070 0.10513 -0.01062 -0.04405 40 2S 0.06724 0.07329 0.12695 -0.24401 -1.10195 16 17 18 19 20 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 0.14271 0.14271 0.40233 0.44307 0.46090 1 1 C 1S 0.00000 0.00000 -0.00671 0.02052 0.00000 2 2S 0.00000 0.00000 -0.01921 -0.21249 0.00000 3 2PX -0.40390 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.40390 0.00000 0.00000 -0.16297 5 2PZ 0.00000 0.00000 -0.26859 0.27255 0.00000 6 3S 0.00000 0.00000 0.15473 0.65195 0.00000 7 3PX -1.36628 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -1.36628 0.00000 0.00000 0.28071 9 3PZ 0.00000 0.00000 -0.10185 -0.07576 0.00000 10 4XX 0.00000 -0.01608 0.00083 -0.05698 0.03143 11 4YY 0.00000 0.01608 0.00083 -0.05698 -0.03143 12 4ZZ 0.00000 0.00000 -0.03060 0.14080 0.00000 13 4XY -0.01856 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01319 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.01319 0.00000 0.00000 0.01927 16 2 Cl 1S 0.00000 0.00000 -0.06318 0.01597 0.00000 17 2S 0.00000 0.00000 0.07270 0.01954 0.00000 18 2PX -0.01032 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.01032 0.00000 0.00000 0.29313 20 2PZ 0.00000 0.00000 0.13719 0.23006 0.00000 21 3S 0.00000 0.00000 -1.28458 0.41156 0.00000 22 3PX 0.01641 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01641 0.00000 0.00000 -1.12477 24 3PZ 0.00000 0.00000 -0.48180 -0.94860 0.00000 25 4S 0.00000 0.00000 1.73958 -0.85953 0.00000 26 4PX 0.21902 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.21902 0.00000 0.00000 1.14315 28 4PZ 0.00000 0.00000 0.26621 1.44871 0.00000 29 5XX 0.00000 -0.02067 -0.03918 -0.06739 0.00666 30 5YY 0.00000 0.02067 -0.03918 -0.06739 -0.00666 31 5ZZ 0.00000 0.00000 -0.22507 0.30770 0.00000 32 5XY -0.02387 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.06411 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.06411 0.00000 0.00000 -0.01107 35 3 H 1S 0.00000 0.12386 -0.03906 -0.06977 -0.18945 36 2S 0.00000 1.75434 -0.16742 0.16634 -0.10984 37 4 H 1S 0.10727 -0.06193 -0.03906 -0.06977 0.09473 38 2S 1.51930 -0.87717 -0.16742 0.16634 0.05492 39 5 H 1S -0.10727 -0.06193 -0.03906 -0.06977 0.09473 40 2S -1.51930 -0.87717 -0.16742 0.16634 0.05492 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.46090 0.52655 0.52655 0.55568 0.83712 1 1 C 1S 0.00000 0.00000 0.00000 0.02716 0.00000 2 2S 0.00000 0.00000 0.00000 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0.06740 29 5XX 0.00000 0.00062 0.00462 0.00156 30 5YY 0.00000 -0.00062 0.00462 0.00155 0.00156 31 5ZZ 0.00000 0.00000 -0.01944 -0.00150 -0.00150 32 5XY 0.00071 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.00902 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 -0.00902 0.00000 0.00005 -0.00005 35 3 H 1S 0.00000 -0.05657 0.02307 -0.00059 0.00106 36 2S 0.00000 -0.08894 0.02345 0.00094 0.00234 37 4 H 1S -0.04899 0.02829 0.02307 0.00065 -0.00017 38 2S -0.07703 0.04447 0.02345 0.00199 0.00129 39 5 H 1S 0.04899 0.02829 0.02307 0.00065 -0.00017 40 2S 0.07703 0.04447 0.02345 0.00199 0.00129 31 32 33 34 35 31 5ZZ 0.00796 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 0.00034 0.00000 0.00000 -0.01199 0.21171 36 2S -0.00526 0.00000 0.00000 -0.00770 0.14731 37 4 H 1S 0.00034 -0.00082 -0.01039 0.00600 -0.02541 38 2S -0.00526 -0.00070 -0.00667 0.00385 -0.04166 39 5 H 1S 0.00034 0.00082 0.01039 0.00600 -0.02541 40 2S -0.00526 0.00070 0.00667 0.00385 -0.04166 36 37 38 39 40 36 2S 0.11894 37 4 H 1S -0.04166 0.21171 38 2S -0.04083 0.14731 0.11894 39 5 H 1S -0.04166 -0.02541 -0.04166 0.21171 40 2S -0.04083 -0.04166 -0.04083 0.14731 0.11894 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05096 2 2S -0.01241 0.30867 3 2PX 0.00000 0.00000 0.43893 4 2PY 0.00000 0.00000 0.00000 0.43893 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.30208 6 3S -0.03436 0.24764 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11560 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11560 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08884 10 4XX -0.00153 0.00130 0.00000 0.00000 0.00000 11 4YY -0.00153 0.00130 0.00000 0.00000 0.00000 12 4ZZ -0.00136 -0.00298 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 -0.00158 21 3S 0.00003 -0.00181 0.00000 0.00000 0.00898 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 -0.00071 0.01572 0.00000 0.00000 0.08019 25 4S 0.00101 -0.01106 0.00000 0.00000 -0.01070 26 4PX 0.00000 0.00000 -0.00628 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.00628 0.00000 28 4PZ -0.00025 0.00495 0.00000 0.00000 0.02898 29 5XX 0.00000 -0.00013 0.00000 0.00000 -0.00045 30 5YY 0.00000 -0.00013 0.00000 0.00000 -0.00045 31 5ZZ -0.00005 0.00280 0.00000 0.00000 0.00722 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00105 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00105 0.00000 35 3 H 1S -0.00185 0.03050 0.00000 0.09148 0.00871 36 2S -0.00080 0.01325 0.00000 0.05086 0.00486 37 4 H 1S -0.00185 0.03050 0.06861 0.02287 0.00871 38 2S -0.00080 0.01325 0.03814 0.01271 0.00486 39 5 H 1S -0.00185 0.03050 0.06861 0.02287 0.00871 40 2S -0.00080 0.01325 0.03814 0.01271 0.00486 6 7 8 9 10 6 3S 0.31888 7 3PX 0.00000 0.09553 8 3PY 0.00000 0.00000 0.09553 9 3PZ 0.00000 0.00000 0.00000 0.08243 10 4XX 0.00111 0.00000 0.00000 0.00000 0.00125 11 4YY 0.00111 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.00001 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 0.00079 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 -0.01394 0.00000 0.00000 -0.00229 -0.00019 22 3PX 0.00000 0.00484 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00484 0.00000 0.00000 24 3PZ 0.04377 0.00000 0.00000 0.06959 -0.00072 25 4S -0.03540 0.00000 0.00000 -0.02842 -0.00001 26 4PX 0.00000 0.00082 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00082 0.00000 0.00000 28 4PZ 0.02063 0.00000 0.00000 0.02315 -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 0.00679 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 0.03879 0.00000 0.05798 0.00579 -0.00095 36 2S 0.01346 0.00000 0.04885 0.00542 -0.00240 37 4 H 1S 0.03879 0.04348 0.01449 0.00579 0.00290 38 2S 0.01346 0.03664 0.01221 0.00542 0.00251 39 5 H 1S 0.03879 0.04348 0.01449 0.00579 0.00290 40 2S 0.01346 0.03664 0.01221 0.00542 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 0.00112 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 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 0.00233 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 0.00654 0.00000 0.00000 0.00000 25 4S -0.00001 0.00016 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 0.00585 -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 0.00120 0.00040 38 2S -0.00092 -0.00157 0.00047 0.00029 0.00010 39 5 H 1S -0.00051 -0.00088 0.00251 0.00120 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 2.38855 18 2PX 0.00000 0.00000 2.12844 19 2PY 0.00000 0.00000 0.00000 2.12844 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.07209 21 3S 0.00055 -0.15092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.11817 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.11817 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 1.22057 22 3PX 0.00000 1.07331 23 3PY 0.00000 0.00000 1.07331 24 3PZ 0.00000 0.00000 0.00000 0.69417 25 4S 0.43326 0.00000 0.00000 0.00000 0.27066 26 4PX 0.00000 0.37258 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.37258 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.13188 0.00000 29 5XX -0.01503 0.00000 0.00000 0.00000 -0.00144 30 5YY -0.01503 0.00000 0.00000 0.00000 -0.00144 31 5ZZ -0.00097 0.00000 0.00000 0.00000 -0.00979 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 -0.00624 -0.00656 0.00204 37 4 H 1S -0.00012 -0.00028 -0.00009 -0.00052 -0.00031 38 2S -0.00097 -0.00468 -0.00156 -0.00656 0.00204 39 5 H 1S -0.00012 -0.00028 -0.00009 -0.00052 -0.00031 40 2S -0.00097 -0.00468 -0.00156 -0.00656 0.00204 26 27 28 29 30 26 4PX 0.33508 27 4PY 0.00000 0.33508 28 4PZ 0.00000 0.00000 0.06740 29 5XX 0.00000 0.00000 0.00000 0.00156 30 5YY 0.00000 0.00000 0.00000 0.00052 0.00156 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 -0.00387 -0.00328 0.00000 0.00000 36 2S 0.00000 -0.01492 -0.00818 0.00004 0.00012 37 4 H 1S -0.00290 -0.00097 -0.00328 0.00000 0.00000 38 2S -0.01119 -0.00373 -0.00818 0.00010 0.00006 39 5 H 1S -0.00290 -0.00097 -0.00328 0.00000 0.00000 40 2S -0.01119 -0.00373 -0.00818 0.00010 0.00006 31 32 33 34 35 31 5ZZ 0.00796 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 0.21171 36 2S -0.00044 0.00000 0.00000 0.00026 0.09697 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 0.11894 37 4 H 1S -0.00611 0.21171 38 2S -0.01623 0.09697 0.11894 39 5 H 1S -0.00611 -0.00045 -0.00611 0.21171 40 2S -0.01623 -0.00611 -0.01623 0.09697 0.11894 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.68498 3 2PX 0.76163 4 2PY 0.76163 5 2PZ 0.54350 6 3S 0.71047 7 3PX 0.37812 8 3PY 0.37812 9 3PZ 0.26862 10 4XX 0.00718 11 4YY 0.00718 12 4ZZ 0.00257 13 4XY 0.00698 14 4XZ 0.00750 15 4YZ 0.00750 16 2 Cl 1S 1.99865 17 2S 1.98783 18 2PX 1.99258 19 2PY 1.99258 20 2PZ 1.98846 21 3S 1.46208 22 3PX 1.32321 23 3PY 1.32321 24 3PZ 0.94823 25 4S 0.54055 26 4PX 0.65794 27 4PY 0.65794 28 4PZ 0.23608 29 5XX -0.02179 30 5YY -0.02179 31 5ZZ 0.01486 32 5XY 0.00002 33 5XZ 0.00423 34 5YZ 0.00423 35 3 H 1S 0.52415 36 2S 0.27355 37 4 H 1S 0.52415 38 2S 0.27355 39 5 H 1S 0.52415 40 2S 0.27355 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175385 0.221084 0.373777 0.373777 0.373777 2 Cl 0.221084 16.996604 -0.042865 -0.042865 -0.042865 3 H 0.373777 -0.042865 0.524593 -0.028902 -0.028902 4 H 0.373777 -0.042865 -0.028902 0.524593 -0.028902 5 H 0.373777 -0.042865 -0.028902 -0.028902 0.524593 Mulliken charges: 1 1 C -0.517801 2 Cl -0.089093 3 H 0.202298 4 H 0.202298 5 H 0.202298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089093 2 Cl -0.089093 Electronic spatial extent (au): = 132.3011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0789 Tot= 2.0789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7524 YY= -19.7524 ZZ= -17.9429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6031 YY= -0.6031 ZZ= 1.2063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7602 ZZZ= 1.7882 XYY= 0.0000 XXY= -0.7602 XXZ= -0.9192 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9192 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.4125 YYYY= -27.4125 ZZZZ= -115.8604 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1155 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1375 XXZZ= -23.9005 YYZZ= -23.9005 XXYZ= 1.1155 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.089379418936D+01 E-N=-1.287728211081D+03 KE= 4.982829248910D+02 Symmetry A' KE= 4.505071180776D+02 Symmetry A" KE= 4.777580681344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.535288 136.907112 2 (A1)--O -10.245876 15.883646 3 (A1)--O -9.451678 21.548275 4 (A1)--O -7.215891 20.536868 5 (E)--O -7.205630 20.555475 6 (E)--O -7.205630 20.555475 7 (A1)--O -0.848624 2.529339 8 (A1)--O -0.680322 1.954193 9 (E)--O -0.452289 1.068487 10 (E)--O -0.452289 1.068487 11 (A1)--O -0.412409 2.006223 12 (E)--O -0.296462 2.263941 13 (E)--O -0.296462 2.263941 14 (A1)--V 0.026255 2.137107 15 (A1)--V 0.106551 1.055579 16 (E)--V 0.142712 0.882015 17 (E)--V 0.142712 0.882015 18 (A1)--V 0.402332 2.339500 19 (A1)--V 0.443067 2.181664 20 (E)--V 0.460901 2.692805 21 (E)--V 0.460901 2.692805 22 (E)--V 0.526554 1.767121 23 (E)--V 0.526554 1.767121 24 (A1)--V 0.555679 2.146432 25 (E)--V 0.837119 2.584124 26 (E)--V 0.837119 2.584124 27 (A1)--V 0.876308 2.723608 28 (E)--V 0.896483 2.622548 29 (E)--V 0.896483 2.622548 30 (E)--V 0.933601 2.550529 31 (E)--V 0.933601 2.550529 32 (A1)--V 1.030988 2.768069 33 (A1)--V 1.241103 2.351787 34 (E)--V 1.682223 2.937222 35 (E)--V 1.682223 2.937222 36 (A1)--V 2.125302 3.808047 37 (E)--V 2.204848 3.600611 38 (E)--V 2.204848 3.600611 39 (A1)--V 4.084674 11.099883 40 (A1)--V 4.299653 13.969764 Total kinetic energy from orbitals= 4.982829248910D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286486/Gau-15633.EIn" output file "/scratch/webmo-13362/286486/Gau-15633.EOu" message file "/scratch/webmo-13362/286486/Gau-15633.EMs" fchk file "/scratch/webmo-13362/286486/Gau-15633.EFC" mat. el file "/scratch/webmo-13362/286486/Gau-15633.EUF" Writing Wrt12E file "/scratch/webmo-13362/286486/Gau-15633.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 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24584 2 C 1 s Val( 2s) 1.19595 -0.29071 3 C 1 s Ryd( 3s) 0.00022 1.06929 4 C 1 s Ryd( 4s) 0.00001 4.11963 5 C 1 px Val( 2p) 1.27201 -0.12690 6 C 1 px Ryd( 3p) 0.00071 0.57159 7 C 1 py Val( 2p) 1.27201 -0.12690 8 C 1 py Ryd( 3p) 0.00071 0.57159 9 C 1 pz Val( 2p) 0.90385 -0.14846 10 C 1 pz Ryd( 3p) 0.00101 0.55586 11 C 1 dxy Ryd( 3d) 0.00113 1.97905 12 C 1 dxz Ryd( 3d) 0.00103 1.77137 13 C 1 dyz Ryd( 3d) 0.00103 1.77137 14 C 1 dx2y2 Ryd( 3d) 0.00113 1.97905 15 C 1 dz2 Ryd( 3d) 0.00242 1.94197 16 Cl 2 s Cor( 1s) 2.00000 -101.46666 17 Cl 2 s Cor( 2s) 2.00000 -9.52001 18 Cl 2 s Val( 3s) 1.86745 -0.71973 19 Cl 2 s Ryd( 4s) 0.00287 0.54104 20 Cl 2 s Ryd( 5s) 0.00000 4.24058 21 Cl 2 px Cor( 2p) 2.00000 -7.20558 22 Cl 2 px Val( 3p) 1.98061 -0.30406 23 Cl 2 px Ryd( 4p) 0.00158 0.48106 24 Cl 2 py Cor( 2p) 2.00000 -7.20558 25 Cl 2 py Val( 3p) 1.98061 -0.30406 26 Cl 2 py Ryd( 4p) 0.00158 0.48106 27 Cl 2 pz Cor( 2p) 1.99999 -7.21590 28 Cl 2 pz Val( 3p) 1.23674 -0.25415 29 Cl 2 pz Ryd( 4p) 0.00388 0.47155 30 Cl 2 dxy Ryd( 3d) 0.00001 0.88576 31 Cl 2 dxz Ryd( 3d) 0.00141 0.94011 32 Cl 2 dyz Ryd( 3d) 0.00141 0.94011 33 Cl 2 dx2y2 Ryd( 3d) 0.00001 0.88576 34 Cl 2 dz2 Ryd( 3d) 0.00589 1.14898 35 H 3 s Val( 1s) 0.75305 0.08500 36 H 3 s Ryd( 2s) 0.00122 0.59823 37 H 4 s Val( 1s) 0.75305 0.08500 38 H 4 s Ryd( 2s) 0.00122 0.59823 39 H 5 s Val( 1s) 0.75305 0.08500 40 H 5 s Ryd( 2s) 0.00122 0.59823 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.65319 1.99999 4.64381 0.00938 6.65319 Cl 2 -0.08402 9.99999 7.06540 0.01862 17.08402 H 3 0.24573 0.00000 0.75305 0.00122 0.75427 H 4 0.24573 0.00000 0.75305 0.00122 0.75427 H 5 0.24573 0.00000 0.75305 0.00122 0.75427 ==================================================================== * Total * 0.00000 11.99998 13.96836 0.03166 26.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 13.96836 ( 99.7740% of 14) Natural Minimal Basis 25.96834 ( 99.8782% of 26) Natural Rydberg Basis 0.03166 ( 0.1218% 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 25.95164 0.04836 6 4 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 13.95166 ( 99.655% of 14) ================== ============================= Total Lewis 25.95164 ( 99.814% of 26) ----------------------------------------------------- Valence non-Lewis 0.03631 ( 0.140% of 26) Rydberg non-Lewis 0.01205 ( 0.046% of 26) ================== ============================= Total non-Lewis 0.04836 ( 0.186% 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. (1.99757) LP ( 1)Cl 2 s( 85.27%)p 0.17( 14.72%)d 0.00( 0.01%) 0.0000 0.0000 0.9234 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3835 -0.0120 0.0000 0.0000 0.0000 0.0000 -0.0088 8. (1.98155) 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. (1.98155) 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 ( 44.01%) 0.6634* C 1 s( 18.23%)p 4.47( 81.55%)d 0.01( 0.23%) 0.0000 0.4269 -0.0056 0.0033 0.0000 0.0000 0.0000 0.0000 0.9030 0.0118 0.0000 0.0000 0.0000 0.0000 0.0475 ( 55.99%) 0.7482*Cl 2 s( 14.92%)p 5.67( 84.57%)d 0.03( 0.51%) 0.0000 0.0000 0.3832 -0.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9179 0.0563 0.0000 0.0000 0.0000 0.0000 0.0716 11. (1.99774) BD ( 1) C 1- H 3 ( 62.67%) 0.7917* C 1 s( 27.26%)p 2.67( 72.65%)d 0.00( 0.09%) 0.0000 0.5221 0.0013 -0.0007 0.0000 0.0000 0.8160 -0.0024 -0.2462 -0.0033 0.0000 0.0000 -0.0128 -0.0243 -0.0120 ( 37.33%) 0.6110* H 3 s(100.00%) 1.0000 0.0030 12. (1.99774) BD ( 1) C 1- H 4 ( 62.67%) 0.7917* C 1 s( 27.26%)p 2.67( 72.65%)d 0.00( 0.09%) 0.0000 0.5221 0.0013 -0.0007 0.7067 -0.0021 -0.4080 0.0012 -0.2462 -0.0033 -0.0211 -0.0111 0.0064 0.0122 -0.0120 ( 37.33%) 0.6110* H 4 s(100.00%) 1.0000 0.0030 13. (1.99774) BD ( 1) C 1- H 5 ( 62.67%) 0.7917* C 1 s( 27.26%)p 2.67( 72.65%)d 0.00( 0.09%) 0.0000 0.5221 0.0013 -0.0007 -0.7067 0.0021 -0.4080 0.0012 -0.2462 -0.0033 0.0211 0.0111 0.0064 0.0122 -0.0120 ( 37.33%) 0.6110* H 5 s(100.00%) 1.0000 0.0030 ---------------- non-Lewis ---------------------------------------------------- 14. (0.00112) BD*( 1) C 1-Cl 2 ( 55.99%) 0.7482* C 1 s( 18.23%)p 4.47( 81.55%)d 0.01( 0.23%) 0.0000 0.4269 -0.0056 0.0033 0.0000 0.0000 0.0000 0.0000 0.9030 0.0118 0.0000 0.0000 0.0000 0.0000 0.0475 ( 44.01%) -0.6634*Cl 2 s( 14.92%)p 5.67( 84.57%)d 0.03( 0.51%) 0.0000 0.0000 0.3832 -0.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9179 0.0563 0.0000 0.0000 0.0000 0.0000 0.0716 15. (0.01173) BD*( 1) C 1- H 3 ( 37.33%) 0.6110* C 1 s( 27.26%)p 2.67( 72.65%)d 0.00( 0.09%) 0.0000 -0.5221 -0.0013 0.0007 0.0000 0.0000 -0.8160 0.0024 0.2462 0.0033 0.0000 0.0000 0.0128 0.0243 0.0120 ( 62.67%) -0.7917* H 3 s(100.00%) -1.0000 -0.0030 16. (0.01173) BD*( 1) C 1- H 4 ( 37.33%) 0.6110* C 1 s( 27.26%)p 2.67( 72.65%)d 0.00( 0.09%) 0.0000 -0.5221 -0.0013 0.0007 -0.7067 0.0021 0.4080 -0.0012 0.2462 0.0033 0.0211 0.0111 -0.0064 -0.0122 0.0120 ( 62.67%) -0.7917* H 4 s(100.00%) -1.0000 -0.0030 17. (0.01173) BD*( 1) C 1- H 5 ( 37.33%) 0.6110* C 1 s( 27.26%)p 2.67( 72.65%)d 0.00( 0.09%) 0.0000 -0.5221 -0.0013 0.0007 0.7067 -0.0021 0.4080 -0.0012 0.2462 0.0033 -0.0211 -0.0111 -0.0064 -0.0122 0.0120 ( 62.67%) -0.7917* H 5 s(100.00%) -1.0000 -0.0030 18. (0.00148) RY ( 1) C 1 s( 0.00%)p 1.00( 46.31%)d 1.16( 53.69%) 0.0000 0.0000 0.0000 0.0000 0.0123 -0.6804 0.0000 0.0000 0.0000 0.0000 0.0987 0.7260 0.0000 0.0000 0.0000 19. (0.00148) RY ( 2) C 1 s( 0.00%)p 1.00( 46.31%)d 1.16( 53.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 -0.6804 0.0000 0.0000 0.0000 0.0000 0.7260 0.0987 0.0000 20. (0.00105) RY ( 3) C 1 s( 17.80%)p 4.62( 82.19%)d 0.00( 0.01%) 0.0000 0.0000 0.4197 0.0433 0.0000 0.0000 0.0000 0.0000 0.0149 -0.9064 0.0000 0.0000 0.0000 0.0000 -0.0119 21. (0.00000) RY ( 4) C 1 s( 15.16%)p 0.19( 2.89%)d 5.41( 81.95%) 22. (0.00000) RY ( 5) C 1 s( 87.19%)p 0.09( 7.84%)d 0.06( 4.97%) 23. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 52.73%)d 0.90( 47.27%) 24. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 1.07%)d92.58( 98.93%) 25. (0.00000) RY ( 8) C 1 s( 79.85%)p 0.09( 7.36%)d 0.16( 12.79%) 26. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 52.73%)d 0.90( 47.27%) 27. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 1.07%)d92.58( 98.93%) 28. (0.00205) RY ( 1)Cl 2 s( 0.00%)p 1.00( 49.70%)d 1.01( 50.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.7050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0523 0.7073 0.0000 0.0000 0.0000 29. (0.00205) RY ( 2)Cl 2 s( 0.00%)p 1.00( 49.70%)d 1.01( 50.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.7050 0.0000 0.0000 0.0000 0.0000 0.0000 0.7073 0.0523 0.0000 30. (0.00026) RY ( 3)Cl 2 s( 32.80%)p 1.28( 42.06%)d 0.77( 25.14%) 0.0000 0.0000 0.0213 0.5723 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0994 -0.6408 0.0000 0.0000 0.0000 0.0000 -0.5014 31. (0.00000) RY ( 4)Cl 2 s( 0.00%)p 1.00( 49.84%)d 1.01( 50.16%) 32. (0.00000) RY ( 5)Cl 2 s( 27.00%)p 2.06( 55.65%)d 0.64( 17.35%) 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( 96.99%)p 0.03( 2.94%)d 0.00( 0.07%) 35. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 49.84%)d 1.01( 50.16%) 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( 43.02%)p 0.00( 0.06%)d 1.32( 56.92%) 38. (0.00122) RY ( 1) H 3 s(100.00%) -0.0030 1.0000 39. (0.00122) RY ( 1) H 4 s(100.00%) -0.0030 1.0000 40. (0.00122) RY ( 1) H 5 s(100.00%) -0.0030 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 0.1 -- -- -- -- 9. LP ( 3)Cl 2 -- -- 91.8 270.0 -- -- -- -- 11. BD ( 1) C 1- H 3 108.6 90.0 107.1 90.0 1.5 -- -- -- 12. BD ( 1) C 1- H 4 108.6 330.0 107.1 330.0 1.5 -- -- -- 13. BD ( 1) C 1- H 5 108.6 210.0 107.1 210.0 1.5 -- -- -- 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 2.70 0.75 0.040 8. LP ( 2)Cl 2 17. BD*( 1) C 1- H 5 2.70 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 3.60 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 0.87 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 -10.24584 2. CR ( 1)Cl 2 2.00000 -101.46666 3. CR ( 2)Cl 2 2.00000 -9.52001 4. CR ( 3)Cl 2 2.00000 -7.20558 5. CR ( 4)Cl 2 2.00000 -7.20558 6. CR ( 5)Cl 2 1.99999 -7.21590 7. LP ( 1)Cl 2 1.99757 -0.68581 20(v) 8. LP ( 2)Cl 2 1.98155 -0.30429 16(v),17(v),18(v) 9. LP ( 3)Cl 2 1.98155 -0.30429 15(v),16(v),17(v),19(v) 10. BD ( 1) C 1-Cl 2 1.99777 -0.57648 11. BD ( 1) C 1- H 3 1.99774 -0.51715 29(v) 12. BD ( 1) C 1- H 4 1.99774 -0.51715 28(v) 13. BD ( 1) C 1- H 5 1.99774 -0.51715 28(v) ------ non-Lewis ---------------------------------- 14. BD*( 1) C 1-Cl 2 0.00112 0.11143 15. BD*( 1) C 1- H 3 0.01173 0.44439 16. BD*( 1) C 1- H 4 0.01173 0.44439 17. BD*( 1) C 1- H 5 0.01173 0.44439 18. RY ( 1) C 1 0.00148 1.20429 19. RY ( 2) C 1 0.00148 1.20429 20. RY ( 3) C 1 0.00105 0.67253 21. RY ( 4) C 1 0.00000 1.76664 22. RY ( 5) C 1 0.00000 2.41956 23. RY ( 6) C 1 0.00000 1.14992 24. RY ( 7) C 1 0.00000 1.96191 25. RY ( 8) C 1 0.00000 2.81932 26. RY ( 9) C 1 0.00000 1.14992 27. RY (10) C 1 0.00000 1.96191 28. RY ( 1)Cl 2 0.00205 0.65030 29. RY ( 2)Cl 2 0.00205 0.65030 30. RY ( 3)Cl 2 0.00026 0.52333 31. RY ( 4)Cl 2 0.00000 0.77309 32. RY ( 5)Cl 2 0.00000 0.73597 33. RY ( 6)Cl 2 0.00000 0.88377 34. RY ( 7)Cl 2 0.00000 4.05339 35. RY ( 8)Cl 2 0.00000 0.77309 36. RY ( 9)Cl 2 0.00000 0.88377 37. RY (10)Cl 2 0.00000 1.07249 38. RY ( 1) H 3 0.00122 0.59649 39. RY ( 1) H 4 0.00122 0.59649 40. RY ( 1) H 5 0.00122 0.59649 ------------------------------- Total Lewis 25.95164 ( 99.8140%) Valence non-Lewis 0.03631 ( 0.1396%) Rydberg non-Lewis 0.01205 ( 0.0464%) ------------------------------- 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*=0.04836, f(w)=0.74041 converged after 6 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.04836 0.00534 0.74041 0.77193 0.77193 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* 98.24 2 0.76 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 1.0176 0.9924 0.9950 0.9950 c --- 0.8803 0.7409 0.7428 0.7428 i --- 0.1373 0.2516 0.2522 0.2522 2. Cl t 1.0176 2.9824 0.0000 0.0000 0.0000 c 0.8803 --- 0.0000 0.0000 0.0000 i 0.1373 --- 0.0000 0.0000 0.0000 3. H t 0.9924 0.0000 0.0076 0.0000 0.0000 c 0.7409 0.0000 --- 0.0000 0.0000 i 0.2516 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 3.1068 0.8932 2. Cl 1.0176 0.8803 0.1373 3. H 0.9924 0.7409 0.2516 4. H 0.9950 0.7428 0.2522 5. H 0.9950 0.7428 0.2522 $NRTSTR STR ! Wgt = 98.24% 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-13362/286486/Gau-15633.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH3Cl 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= -500.108531798 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H3Cl1\ZDANOVSKAIA\24-Aug-201 8\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\CH3Cl\\0,1\C\Cl,1,1.802016\H,1,1.090195017,2,108.575334\H,1,1.09019 4702,2,108.5753396,3,120.0000107,0\H,1,1.090194702,2,108.5753396,3,-12 0.0000107,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-500.1085318\RMSD= 2.091e-09\Dipole=0.,0.,-0.817915\Quadrupole=-0.4484242,-0.4484242,0.89 68484,0.,0.,0.\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:12:44 2018.