Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286490/Gau-15838.inp" -scrdir="/scratch/webmo-13362/286490/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15839. 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; ------- CH2ClBr ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Br 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.78501 B2 1.95848 B3 1.08625 B4 1.08625 A1 113.38676 A2 108.68325 A3 108.68325 D1 118.83359 D2 -118.83359 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 1.785010 3 35 0 1.797584 0.000000 -0.777391 4 1 0 -0.496255 -0.901433 -0.347964 5 1 0 -0.496255 0.901433 -0.347964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785010 0.000000 3 Br 1.958480 3.130049 0.000000 4 H 1.086246 2.368212 2.501737 0.000000 5 H 1.086246 2.368212 2.501737 1.802866 0.000000 Stoichiometry CH2BrCl Framework group CS[SG(CBrCl),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.032850 0.000000 2 17 0 1.783625 0.962552 0.000000 3 35 0 -0.847581 -0.732724 0.000000 4 1 0 -0.328150 1.542424 0.901433 5 1 0 -0.328150 1.542424 -0.901433 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2319980 2.0567704 1.9458037 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 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+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 49 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 68 basis functions, 171 primitive gaussians, 68 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 216.1163424603 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 68 RedAO= T EigKep= 1.07D-03 NBF= 49 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 49 19 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4227755. 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) = -3071.20447298 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.91688-101.55874 -61.87970 -56.40063 -56.39670 Alpha occ. eigenvalues -- -56.39654 -10.30795 -9.47549 -8.59181 -7.23984 Alpha occ. eigenvalues -- -7.22953 -7.22906 -6.54635 -6.53283 -6.53235 Alpha occ. eigenvalues -- -2.66188 -2.65821 -2.65783 -2.64703 -2.64702 Alpha occ. eigenvalues -- -0.88555 -0.78850 -0.66491 -0.49622 -0.45447 Alpha occ. eigenvalues -- -0.42663 -0.32153 -0.32096 -0.29145 -0.28962 Alpha virt. eigenvalues -- -0.03158 0.02206 0.09300 0.11950 0.26137 Alpha virt. eigenvalues -- 0.35861 0.38677 0.40518 0.43115 0.43540 Alpha virt. eigenvalues -- 0.43972 0.46667 0.48008 0.48389 0.50929 Alpha virt. eigenvalues -- 0.51456 0.60834 0.62245 0.67702 0.77322 Alpha virt. eigenvalues -- 0.81662 0.85041 0.87435 0.91971 0.93223 Alpha virt. eigenvalues -- 1.02832 1.05946 1.30688 1.55482 1.68910 Alpha virt. eigenvalues -- 1.72378 2.05568 2.12323 2.19675 4.04383 Alpha virt. eigenvalues -- 4.28262 8.59226 72.71658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.91688-101.55874 -61.87970 -56.40063 -56.39670 1 1 C 1S 0.00001 -0.00001 0.00011 -0.00022 -0.00002 2 2S 0.00007 0.00004 0.00059 -0.00227 -0.00010 3 2PX 0.00015 0.00008 0.00128 -0.00014 0.00012 4 2PY 0.00026 0.00000 0.00229 -0.00028 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00031 0.00024 -0.00260 0.00335 0.00059 7 3PX -0.00038 -0.00006 -0.00329 0.00060 -0.00035 8 3PY -0.00040 -0.00004 -0.00346 -0.00010 -0.00032 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00005 -0.00006 -0.00045 -0.00006 0.00001 11 4YY -0.00009 -0.00002 -0.00084 0.00150 -0.00003 12 4ZZ 0.00000 -0.00002 0.00002 -0.00072 -0.00002 13 4XY -0.00004 0.00000 -0.00037 0.00114 -0.00005 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 0.99600 -0.00003 0.00000 0.00001 17 2S -0.00003 0.01517 -0.00026 0.00018 0.00013 18 2PX 0.00001 -0.00005 0.00009 0.00001 0.00003 19 2PY -0.00001 0.00000 -0.00007 0.00005 0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00015 -0.02103 -0.00130 0.00020 0.00021 22 3PX -0.00003 0.00005 -0.00027 -0.00010 -0.00024 23 3PY 0.00005 0.00000 0.00047 -0.00029 -0.00028 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00064 0.00159 0.00556 -0.00257 -0.00148 26 4PX -0.00037 -0.00003 -0.00327 0.00172 0.00093 27 4PY -0.00018 0.00000 -0.00154 0.00104 0.00086 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00005 0.00755 0.00040 0.00011 0.00020 30 5YY -0.00003 0.00756 -0.00026 0.00035 0.00028 31 5ZZ -0.00007 0.00756 -0.00065 0.00052 0.00040 32 5XY 0.00004 0.00000 0.00036 -0.00023 -0.00017 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 Br 1S 0.99475 0.00000 -0.42169 0.00028 -0.00003 36 2S 0.03184 0.00001 1.16535 -0.00183 -0.00001 37 3S -0.04186 -0.00003 -0.27342 0.00280 0.00023 38 4S -0.04203 -0.00005 -0.39592 0.00182 0.00016 39 5S -0.02411 0.00006 -0.21026 -0.00082 -0.00001 40 6S -0.01802 -0.00024 -0.15741 0.00939 0.00048 41 7PX 0.00001 0.00000 0.00042 0.44593 0.86941 42 7PY 0.00002 0.00000 0.00091 0.86933 -0.44598 43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 8PX -0.00003 0.00000 -0.00019 0.02808 0.05443 45 8PY -0.00004 0.00000 -0.00027 0.05469 -0.02789 46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 9PX 0.00012 0.00000 0.00099 -0.00883 -0.01608 48 9PY 0.00017 -0.00001 0.00149 -0.01694 0.00811 49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 10PX -0.00026 -0.00007 -0.00224 0.00420 0.00703 51 10PY -0.00046 -0.00007 -0.00401 0.00777 -0.00368 52 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 11XX 0.03996 0.00004 0.35461 -0.00271 -0.00023 54 11YY 0.03996 0.00004 0.35467 -0.00265 -0.00023 55 11ZZ 0.03996 0.00004 0.35455 -0.00270 -0.00021 56 11XY 0.00000 0.00000 0.00005 0.00003 0.00001 57 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 12XX 0.01009 0.00002 0.08800 -0.00326 -0.00001 60 12YY 0.01005 0.00002 0.08762 -0.00349 -0.00050 61 12ZZ 0.01013 0.00005 0.08830 -0.00334 -0.00029 62 12XY -0.00003 -0.00004 -0.00025 -0.00011 0.00009 63 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4 H 1S 0.00003 -0.00003 0.00023 0.00017 -0.00015 66 2S 0.00035 -0.00008 0.00309 -0.00162 0.00048 67 5 H 1S 0.00003 -0.00003 0.00023 0.00017 -0.00015 68 2S 0.00035 -0.00008 0.00309 -0.00162 0.00048 6 7 8 9 10 O O O O O Eigenvalues -- -56.39654 -10.30795 -9.47549 -8.59181 -7.23984 1 1 C 1S 0.00000 0.99305 -0.00003 -0.00016 -0.00014 2 2S 0.00000 0.04926 0.00064 -0.00085 -0.00210 3 2PX 0.00000 0.00045 -0.00060 -0.00181 0.00089 4 2PY 0.00000 -0.00052 0.00001 -0.00328 -0.00002 5 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.01553 -0.00041 0.00300 0.00342 7 3PX 0.00000 -0.00052 0.00146 0.00482 0.00098 8 3PY 0.00000 0.00088 0.00064 0.00520 -0.00075 9 3PZ -0.00069 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00910 -0.00087 0.00068 0.00215 11 4YY 0.00000 -0.00912 -0.00007 0.00145 -0.00022 12 4ZZ 0.00000 -0.00879 0.00011 0.00000 -0.00044 13 4XY 0.00000 -0.00013 0.00001 0.00067 -0.00010 14 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 -0.00001 -0.28466 0.00004 -0.00175 17 2S 0.00000 -0.00002 1.02222 0.00037 0.00640 18 2PX 0.00000 0.00000 -0.00578 -0.00009 0.99037 19 2PY 0.00000 0.00001 0.00040 0.00009 -0.01689 20 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00011 0.07415 0.00186 -0.00005 22 3PX 0.00000 -0.00018 -0.00118 0.00029 0.03031 23 3PY 0.00000 -0.00003 -0.00005 -0.00070 -0.00040 24 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 25 4S 0.00000 0.00278 -0.01362 -0.00804 -0.00045 26 4PX 0.00000 -0.00173 0.00193 0.00477 -0.00797 27 4PY 0.00000 -0.00003 0.00005 0.00230 -0.00003 28 4PZ -0.00012 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00000 -0.00020 -0.01596 -0.00048 -0.00151 30 5YY 0.00000 -0.00016 -0.01663 0.00039 0.00019 31 5ZZ 0.00000 -0.00015 -0.01662 0.00094 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0.00004 67 5 H 1S -0.00500 -0.00242 0.00000 0.00000 0.00000 68 2S -0.01692 -0.00972 0.00007 0.00010 0.00004 56 57 58 59 60 56 11XY 1.98262 57 11XZ 0.00000 1.98280 58 11YZ 0.00000 0.00000 1.98256 59 12XX 0.00000 0.00000 0.00000 0.05637 60 12YY 0.00000 0.00000 0.00000 0.01848 0.06631 61 12ZZ 0.00000 0.00000 0.00000 0.01790 0.01814 62 12XY 0.00845 0.00000 0.00000 0.00000 0.00000 63 12XZ 0.00000 0.00819 0.00000 0.00000 0.00000 64 12YZ 0.00000 0.00000 0.00834 0.00000 0.00000 65 4 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00001 66 2S 0.00000 0.00000 -0.00001 -0.00016 -0.00074 67 5 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00001 68 2S 0.00000 0.00000 -0.00001 -0.00016 -0.00074 61 62 63 64 65 61 12ZZ 0.05516 62 12XY 0.00000 0.00454 63 12XZ 0.00000 0.00000 0.00110 64 12YZ 0.00000 0.00000 0.00000 0.00251 65 4 H 1S -0.00003 -0.00003 0.00001 0.00024 0.21382 66 2S 0.00003 -0.00020 0.00002 0.00055 0.09291 67 5 H 1S -0.00003 -0.00003 0.00001 0.00024 -0.00049 68 2S 0.00003 -0.00020 0.00002 0.00055 -0.00668 66 67 68 66 2S 0.11482 67 5 H 1S -0.00668 0.21382 68 2S -0.01828 0.09291 0.11482 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.69841 3 2PX 0.56567 4 2PY 0.61385 5 2PZ 0.80097 6 3S 0.70448 7 3PX 0.26884 8 3PY 0.32682 9 3PZ 0.37332 10 4XX 0.00584 11 4YY -0.00252 12 4ZZ 0.01067 13 4XY 0.00940 14 4XZ 0.00817 15 4YZ 0.01080 16 2 Cl 1S 1.99865 17 2S 1.98789 18 2PX 1.98829 19 2PY 1.99245 20 2PZ 1.99266 21 3S 1.47008 22 3PX 0.94081 23 3PY 1.31863 24 3PZ 1.33475 25 4S 0.52708 26 4PX 0.20905 27 4PY 0.62798 28 4PZ 0.64219 29 5XX 0.01641 30 5YY -0.02109 31 5ZZ -0.02165 32 5XY 0.00441 33 5XZ 0.00440 34 5YZ 0.00010 35 3 Br 1S 2.00258 36 2S 2.18276 37 3S 0.74361 38 4S 1.67260 39 5S 1.19058 40 6S 0.82634 41 7PX 1.99725 42 7PY 1.99673 43 7PZ 1.99748 44 8PX 1.99352 45 8PY 1.99159 46 8PZ 1.99429 47 9PX 0.97991 48 9PY 0.78669 49 9PZ 1.05471 50 10PX 0.82141 51 10PY 0.51661 52 10PZ 0.93625 53 11XX 1.05487 54 11YY 1.05469 55 11ZZ 1.05490 56 11XY 1.99059 57 11XZ 1.99094 58 11YZ 1.99073 59 12XX 0.05752 60 12YY 0.09641 61 12ZZ 0.04883 62 12XY 0.02434 63 12XZ 0.01009 64 12YZ 0.01649 65 4 H 1S 0.52441 66 2S 0.23802 67 5 H 1S 0.52441 68 2S 0.23802 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.185988 0.221547 0.247113 0.366047 0.366047 2 Cl 0.221547 16.942022 -0.059127 -0.045671 -0.045671 3 Br 0.247113 -0.059127 34.967848 -0.040270 -0.040270 4 H 0.366047 -0.045671 -0.040270 0.514467 -0.032139 5 H 0.366047 -0.045671 -0.040270 -0.032139 0.514467 Mulliken charges: 1 1 C -0.386741 2 Cl -0.013100 3 Br -0.075292 4 H 0.237567 5 H 0.237567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088392 2 Cl -0.013100 3 Br -0.075292 Electronic spatial extent (au): = 534.9792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9521 Y= 1.4095 Z= 0.0000 Tot= 1.7009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0364 YY= -34.7109 ZZ= -36.9298 XY= -1.2954 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1440 YY= 2.1814 ZZ= -0.0374 XY= -1.2954 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4503 YYY= -19.3337 ZZZ= 0.0000 XYY= -11.6117 XXY= -8.6971 XXZ= 0.0000 XZZ= -7.3540 YZZ= -4.0177 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.9093 YYYY= -210.8121 ZZZZ= -46.4763 XXXY= -93.2906 XXXZ= 0.0000 YYYX= -96.0726 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.7583 XXZZ= -69.8300 YYZZ= -41.9706 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -33.9649 N-N= 2.161163424603D+02 E-N=-7.750411832143D+03 KE= 3.053778508289D+03 Symmetry A' KE= 2.628759802517D+03 Symmetry A" KE= 4.250187057722D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.916885 583.627436 2 O -101.558743 136.907050 3 O -61.879703 119.611594 4 O -56.400626 117.129915 5 O -56.396699 117.147515 6 O -56.396543 117.148958 7 O -10.307954 15.887757 8 O -9.475487 21.547646 9 O -8.591808 27.624140 10 O -7.239841 20.534826 11 O -7.229529 20.554062 12 O -7.229059 20.555426 13 O -6.546350 26.130512 14 O -6.532833 26.150031 15 O -6.532345 26.151009 16 O -2.661875 21.385385 17 O -2.658211 21.396517 18 O -2.657829 21.396675 19 O -2.647031 21.404839 20 O -2.647023 21.404935 21 O -0.885554 2.487941 22 O -0.788504 3.430067 23 O -0.664908 2.452486 24 O -0.496215 1.100537 25 O -0.454469 1.872583 26 O -0.426626 2.166434 27 O -0.321534 2.371525 28 O -0.320963 2.338461 29 O -0.291447 2.559642 30 O -0.289620 2.413352 31 V -0.031578 2.442210 32 V 0.022065 2.245439 33 V 0.093003 1.034722 34 V 0.119504 0.907111 35 V 0.261367 1.624537 36 V 0.358611 1.997617 37 V 0.386774 2.340332 38 V 0.405182 2.125129 39 V 0.431146 2.734948 40 V 0.435403 2.368925 41 V 0.439721 2.146543 42 V 0.466667 2.848767 43 V 0.480081 2.615860 44 V 0.483885 2.446482 45 V 0.509286 3.169292 46 V 0.514561 2.767350 47 V 0.608338 2.740521 48 V 0.622446 2.252681 49 V 0.677017 2.120872 50 V 0.773223 2.882535 51 V 0.816620 2.606008 52 V 0.850413 2.642419 53 V 0.874354 2.627533 54 V 0.919710 2.592733 55 V 0.932229 2.886006 56 V 1.028322 2.956534 57 V 1.059465 2.615070 58 V 1.306877 2.499000 59 V 1.554820 6.409941 60 V 1.689103 3.001401 61 V 1.723779 3.054985 62 V 2.055676 3.657771 63 V 2.123225 3.844813 64 V 2.196755 3.631629 65 V 4.043829 11.010375 66 V 4.282616 14.071867 67 V 8.592256 33.252927 68 V 72.716575 335.632747 Total kinetic energy from orbitals= 3.053778508289D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286490/Gau-15839.EIn" output file "/scratch/webmo-13362/286490/Gau-15839.EOu" message file "/scratch/webmo-13362/286490/Gau-15839.EMs" fchk file "/scratch/webmo-13362/286490/Gau-15839.EFC" mat. el file "/scratch/webmo-13362/286490/Gau-15839.EUF" Writing Wrt12E file "/scratch/webmo-13362/286490/Gau-15839.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 2346 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: CH2ClBr NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.30792 2 C 1 s Val( 2s) 1.21914 -0.36960 3 C 1 s Ryd( 3s) 0.00061 1.09508 4 C 1 s Ryd( 4s) 0.00002 3.98821 5 C 1 px Val( 2p) 0.93600 -0.19790 6 C 1 px Ryd( 3p) 0.00397 0.57576 7 C 1 py Val( 2p) 1.05702 -0.20143 8 C 1 py Ryd( 3p) 0.00244 0.58366 9 C 1 pz Val( 2p) 1.30879 -0.16785 10 C 1 pz Ryd( 3p) 0.00215 0.60003 11 C 1 dxy Ryd( 3d) 0.00185 1.72305 12 C 1 dxz Ryd( 3d) 0.00136 1.75737 13 C 1 dyz Ryd( 3d) 0.00162 1.96021 14 C 1 dx2y2 Ryd( 3d) 0.00259 1.82067 15 C 1 dz2 Ryd( 3d) 0.00173 1.89183 16 Cl 2 s Cor( 1s) 2.00000 -101.48095 17 Cl 2 s Cor( 2s) 2.00000 -9.55297 18 Cl 2 s Val( 3s) 1.86064 -0.73705 19 Cl 2 s Ryd( 4s) 0.00341 0.52720 20 Cl 2 s Ryd( 5s) 0.00000 4.22601 21 Cl 2 px Cor( 2p) 1.99999 -7.23984 22 Cl 2 px Val( 3p) 1.21615 -0.27561 23 Cl 2 px Ryd( 4p) 0.00421 0.45836 24 Cl 2 py Cor( 2p) 2.00000 -7.22948 25 Cl 2 py Val( 3p) 1.94506 -0.32373 26 Cl 2 py Ryd( 4p) 0.00191 0.47476 27 Cl 2 pz Cor( 2p) 2.00000 -7.22901 28 Cl 2 pz Val( 3p) 1.97853 -0.32436 29 Cl 2 pz Ryd( 4p) 0.00193 0.46777 30 Cl 2 dxy Ryd( 3d) 0.00156 0.92068 31 Cl 2 dxz Ryd( 3d) 0.00141 0.94013 32 Cl 2 dyz Ryd( 3d) 0.00004 0.86261 33 Cl 2 dx2y2 Ryd( 3d) 0.00470 1.06462 34 Cl 2 dz2 Ryd( 3d) 0.00156 0.93201 35 Br 3 s Cor( 2s) 2.00000 -51.11901 36 Br 3 s Cor( 1s) 2.00000 -475.14069 37 Br 3 s Cor( 3s) 1.99994 -27.09234 38 Br 3 s Val( 4s) 1.89233 -0.73260 39 Br 3 s Ryd( 5s) 0.00285 0.43431 40 Br 3 s Ryd( 6s) 0.00004 1.59336 41 Br 3 s Ryd( 7s) 0.00000 38.36111 42 Br 3 s Ryd( 8s) 0.00000 42.77360 43 Br 3 px Cor( 2p) 2.00000 -24.00103 44 Br 3 px Cor( 3p) 1.99999 -38.93180 45 Br 3 px Val( 4p) 1.79096 -0.28405 46 Br 3 px Ryd( 5p) 0.00157 0.53812 47 Br 3 py Cor( 2p) 2.00000 -24.00809 48 Br 3 py Cor( 3p) 1.99999 -38.93504 49 Br 3 py Val( 4p) 1.29249 -0.25360 50 Br 3 py Ryd( 5p) 0.00298 0.54181 51 Br 3 pz Cor( 2p) 2.00000 -23.99825 52 Br 3 pz Cor( 3p) 2.00000 -38.93054 53 Br 3 pz Val( 4p) 1.98476 -0.29352 54 Br 3 pz Ryd( 5p) 0.00110 0.52197 55 Br 3 dxy Cor( 3d) 1.99999 -2.65830 56 Br 3 dxy Ryd( 4d) 0.00297 0.73501 57 Br 3 dxz Cor( 3d) 2.00000 -2.64918 58 Br 3 dxz Ryd( 4d) 0.00015 0.50617 59 Br 3 dyz Cor( 3d) 2.00000 -2.65569 60 Br 3 dyz Ryd( 4d) 0.00124 0.58045 61 Br 3 dx2y2 Cor( 3d) 1.99999 -2.65828 62 Br 3 dx2y2 Ryd( 4d) 0.00238 0.67771 63 Br 3 dz2 Cor( 3d) 2.00000 -2.65055 64 Br 3 dz2 Ryd( 4d) 0.00123 0.59437 65 H 4 s Val( 1s) 0.72928 0.08296 66 H 4 s Ryd( 2s) 0.00204 0.55673 67 H 5 s Val( 1s) 0.72928 0.08296 68 H 5 s Ryd( 2s) 0.00204 0.55673 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.53929 1.99999 4.52095 0.01835 6.53929 Cl 2 -0.02111 9.99998 7.00038 0.02074 17.02111 Br 3 0.02304 27.99990 6.96054 0.01652 34.97696 H 4 0.26868 0.00000 0.72928 0.00204 0.73132 H 5 0.26868 0.00000 0.72928 0.00204 0.73132 ==================================================================== * Total * 0.00000 39.99987 19.94043 0.05969 60.00000 Natural Population --------------------------------------------------------- Core 39.99987 ( 99.9997% of 40) Valence 19.94043 ( 99.7022% of 20) Natural Minimal Basis 59.94031 ( 99.9005% of 60) Natural Rydberg Basis 0.05969 ( 0.0995% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.22)2p( 3.30)3p( 0.01)3d( 0.01) Cl 2 [core]3s( 1.86)3p( 5.14)3d( 0.01)4p( 0.01) Br 3 [core]4s( 1.89)4p( 5.07)4d( 0.01)5p( 0.01) H 4 1s( 0.73) H 5 1s( 0.73) 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 59.84624 0.15376 20 4 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 39.99987 (100.000% of 40) Valence Lewis 19.84636 ( 99.232% of 20) ================== ============================= Total Lewis 59.84624 ( 99.744% of 60) ----------------------------------------------------- Valence non-Lewis 0.12756 ( 0.213% of 60) Rydberg non-Lewis 0.02621 ( 0.044% of 60) ================== ============================= Total non-Lewis 0.15376 ( 0.256% of 60) ------------------------------------------------------- (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. (1.99999) 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. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 3)Br 3 s(100.00%) 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 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 10. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 12. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13. (1.99999) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 14. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 16. (1.99999) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 17. (2.00000) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 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 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 18. (2.00000) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 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 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 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 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 1.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 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 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 1.0000 0.0000 21. (1.99627) LP ( 1)Cl 2 s( 83.38%)p 0.20( 16.62%)d 0.00( 0.01%) 0.0000 0.0000 0.9130 0.0112 0.0000 0.0000 0.3779 -0.0127 0.0000 -0.1523 -0.0018 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0078 0.0046 22. (1.97959) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0178 0.0000 -0.0148 0.0006 0.0000 0.0000 23. (1.94531) LP ( 3)Cl 2 s( 1.77%)p55.44( 98.20%)d 0.02( 0.03%) 0.0000 0.0000 0.1331 0.0022 0.0002 0.0000 0.0767 -0.0005 0.0000 0.9879 0.0153 0.0000 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0039 -0.0004 24. (1.99726) LP ( 1)Br 3 s( 87.25%)p 0.15( 12.74%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9341 0.0083 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0093 0.0046 0.0000 0.0000 0.3568 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0000 -0.0012 25. (1.98583) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0069 0.0000 0.0156 0.0000 0.0000 0.0000 0.0000 26. (1.95833) LP ( 3)Br 3 s( 2.03%)p48.28( 97.93%)d 0.02( 0.04%) 0.0000 0.0000 0.0000 0.1424 0.0030 0.0012 0.0000 0.0000 0.0000 0.0000 0.9067 -0.0118 0.0000 0.0000 -0.3963 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 0.0010 27. (1.99576) BD ( 1) C 1-Cl 2 ( 46.04%) 0.6786* C 1 s( 20.81%)p 3.79( 78.95%)d 0.01( 0.23%) 0.0000 0.4560 -0.0121 0.0031 0.8829 0.0181 -0.0986 0.0001 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0412 -0.0240 ( 53.96%) 0.7346*Cl 2 s( 15.08%)p 5.59( 84.36%)d 0.04( 0.56%) 0.0000 0.0000 0.3848 -0.0525 -0.0001 0.0000 -0.9164 0.0584 0.0000 0.0197 -0.0006 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0647 -0.0376 28. (1.99490) BD ( 1) C 1-Br 3 ( 49.49%) 0.7035* C 1 s( 18.84%)p 4.30( 81.00%)d 0.01( 0.15%) 0.0000 0.4340 0.0101 0.0012 -0.3173 0.0021 -0.8422 0.0093 0.0000 0.0000 0.0231 0.0000 0.0000 -0.0244 -0.0194 ( 50.51%) 0.7107*Br 3 s( 10.92%)p 8.11( 88.59%)d 0.05( 0.49%) 0.0000 0.0000 0.0000 -0.3265 0.0507 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.4185 0.0266 0.0000 0.0000 0.8411 0.0516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0362 0.0000 -0.0349 29. (1.99656) BD ( 1) C 1- H 4 ( 64.12%) 0.8008* C 1 s( 30.18%)p 2.31( 69.73%)d 0.00( 0.09%) 0.0000 0.5493 0.0009 -0.0014 -0.2414 -0.0033 0.3736 0.0064 0.7067 0.0022 -0.0055 -0.0122 0.0203 -0.0030 0.0182 ( 35.88%) 0.5990* H 4 s(100.00%) 1.0000 0.0063 30. (1.99656) BD ( 1) C 1- H 5 ( 64.12%) 0.8008* C 1 s( 30.18%)p 2.31( 69.73%)d 0.00( 0.09%) 0.0000 0.5493 0.0009 -0.0014 -0.2414 -0.0033 0.3736 0.0064 -0.7067 -0.0022 -0.0055 0.0122 -0.0203 -0.0030 0.0182 ( 35.88%) 0.5990* H 5 s(100.00%) 1.0000 0.0063 ---------------- non-Lewis ---------------------------------------------------- 31. (0.03758) BD*( 1) C 1-Cl 2 ( 53.96%) 0.7346* C 1 s( 20.81%)p 3.79( 78.95%)d 0.01( 0.23%) 0.0000 0.4560 -0.0121 0.0031 0.8829 0.0181 -0.0986 0.0001 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0412 -0.0240 ( 46.04%) -0.6786*Cl 2 s( 15.08%)p 5.59( 84.36%)d 0.04( 0.56%) 0.0000 0.0000 0.3848 -0.0525 -0.0001 0.0000 -0.9164 0.0584 0.0000 0.0197 -0.0006 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0647 -0.0376 32. (0.04957) BD*( 1) C 1-Br 3 ( 50.51%) 0.7107* C 1 s( 18.84%)p 4.30( 81.00%)d 0.01( 0.15%) 0.0000 0.4340 0.0101 0.0012 -0.3173 0.0021 -0.8422 0.0093 0.0000 0.0000 0.0231 0.0000 0.0000 -0.0244 -0.0194 ( 49.49%) -0.7035*Br 3 s( 10.92%)p 8.11( 88.59%)d 0.05( 0.49%) 0.0000 0.0000 0.0000 -0.3265 0.0507 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.4185 0.0266 0.0000 0.0000 0.8411 0.0516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0362 0.0000 -0.0349 33. (0.02020) BD*( 1) C 1- H 4 ( 35.88%) 0.5990* C 1 s( 30.18%)p 2.31( 69.73%)d 0.00( 0.09%) 0.0000 -0.5493 -0.0009 0.0014 0.2414 0.0033 -0.3736 -0.0064 -0.7067 -0.0022 0.0055 0.0122 -0.0203 0.0030 -0.0182 ( 64.12%) -0.8008* H 4 s(100.00%) -1.0000 -0.0063 34. (0.02020) BD*( 1) C 1- H 5 ( 35.88%) 0.5990* C 1 s( 30.18%)p 2.31( 69.73%)d 0.00( 0.09%) 0.0000 -0.5493 -0.0009 0.0014 0.2414 0.0033 -0.3736 -0.0064 0.7067 0.0022 0.0055 -0.0122 0.0203 0.0030 -0.0182 ( 64.12%) -0.8008* H 5 s(100.00%) -1.0000 -0.0063 35. (0.00456) RY ( 1) C 1 s( 2.75%)p30.01( 82.63%)d 5.31( 14.62%) 0.0000 0.0063 0.1657 -0.0052 0.0341 -0.9076 -0.0051 0.0380 0.0000 0.0000 -0.1459 0.0000 0.0000 -0.3452 0.0757 36. (0.00332) RY ( 2) C 1 s( 0.53%)p99.99( 64.26%)d66.12( 35.21%) 0.0000 -0.0091 0.0708 -0.0149 0.0004 0.1540 -0.0132 0.7866 0.0000 0.0000 -0.5814 0.0000 0.0000 -0.0124 0.1180 37. (0.00284) RY ( 3) C 1 s( 0.00%)p 1.00( 76.04%)d 0.32( 23.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.8718 0.0000 -0.2969 0.3892 0.0000 0.0000 38. (0.00102) RY ( 4) C 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0887 0.0000 0.8777 0.4710 0.0000 0.0000 39. (0.00064) RY ( 5) C 1 s( 41.35%)p 0.41( 16.93%)d 1.01( 41.72%) 0.0000 -0.0057 0.6391 0.0705 0.0025 -0.0732 0.0195 0.4044 0.0000 0.0000 0.5659 0.0000 0.0000 0.2690 -0.1571 40. (0.00039) RY ( 6) C 1 s( 0.61%)p19.35( 11.85%)d99.99( 87.53%) 0.0000 0.0000 0.0722 0.0302 -0.0393 -0.2641 -0.0222 -0.2162 0.0000 0.0000 -0.3745 0.0000 0.0000 0.8573 -0.0105 41. (0.00000) RY ( 7) C 1 s( 29.72%)p 0.02( 0.69%)d 2.34( 69.59%) 42. (0.00000) RY ( 8) C 1 s( 52.30%)p 0.42( 22.15%)d 0.49( 25.55%) 43. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 23.29%)d 3.29( 76.71%) 44. (0.00000) RY (10) C 1 s( 72.73%)p 0.03( 1.95%)d 0.35( 25.32%) 45. (0.00251) RY ( 1)Cl 2 s( 5.64%)p10.45( 58.94%)d 6.28( 35.42%) 0.0000 0.0000 0.0060 0.2372 -0.0096 0.0000 -0.0290 -0.2304 0.0000 0.0016 -0.7318 0.0000 0.0000 0.0000 -0.5910 0.0000 0.0000 -0.0441 0.0546 46. (0.00229) RY ( 2)Cl 2 s( 0.00%)p 1.00( 56.69%)d 0.76( 43.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.7529 0.0000 0.6525 -0.0857 0.0000 0.0000 47. (0.00086) RY ( 3)Cl 2 s( 30.76%)p 1.91( 58.62%)d 0.35( 10.62%) 0.0000 0.0000 0.0187 0.5533 -0.0330 0.0000 -0.0914 -0.6940 0.0000 0.0001 0.3102 0.0000 0.0000 0.0000 0.1481 0.0000 0.0000 -0.2022 0.2082 48. (0.00010) RY ( 4)Cl 2 s( 13.09%)p 2.09( 27.34%)d 4.55( 59.57%) 49. (0.00003) RY ( 5)Cl 2 s( 0.00%)p 1.00( 18.81%)d 4.32( 81.19%) 50. (0.00001) RY ( 6)Cl 2 s( 15.22%)p 0.02( 0.31%)d 5.55( 84.47%) 51. (0.00000) RY ( 7)Cl 2 s( 84.60%)p 0.04( 3.03%)d 0.15( 12.37%) 52. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 24.52%)d 3.08( 75.48%) 53. (0.00000) RY ( 9)Cl 2 s( 39.05%)p 1.16( 45.47%)d 0.40( 15.48%) 54. (0.00000) RY (10)Cl 2 s( 11.42%)p 0.62( 7.12%)d 7.14( 81.46%) 55. (0.00136) RY ( 1)Br 3 s( 11.99%)p 3.83( 45.90%)d 3.51( 42.12%) 0.0000 0.0000 0.0000 0.0080 0.3365 -0.0797 0.0140 0.0008 0.0000 0.0000 -0.0222 0.6691 0.0000 0.0000 -0.0330 0.0983 0.0000 0.0000 0.0000 0.0000 0.0000 0.3281 0.0000 0.0000 0.0000 0.0000 0.0000 0.5506 0.0000 -0.1020 56. (0.00130) RY ( 2)Br 3 s( 0.00%)p 1.00( 43.35%)d 1.31( 56.65%) 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 -0.0022 0.6584 0.0000 0.0000 0.0000 0.1495 0.0000 0.7377 0.0000 0.0000 0.0000 0.0000 57. (0.00050) RY ( 3)Br 3 s( 14.49%)p 5.24( 75.92%)d 0.66( 9.58%) 0.0000 0.0000 0.0000 0.0160 0.3514 -0.1441 0.0201 -0.0055 0.0000 0.0000 -0.0354 -0.1827 0.0000 0.0000 -0.0620 0.8490 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2109 0.0000 -0.2266 58. (0.00017) RY ( 4)Br 3 s( 36.89%)p 0.45( 16.75%)d 1.26( 46.36%) 0.0000 0.0000 0.0000 0.0096 0.5108 0.3259 0.0399 -0.0032 0.0000 0.0000 -0.0081 0.3577 0.0000 0.0000 -0.0441 -0.1938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6518 0.0000 0.1946 59. (0.00012) RY ( 5)Br 3 s( 0.00%)p 1.00( 39.32%)d 1.54( 60.68%) 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 -0.0170 -0.6268 0.0000 0.0000 0.0000 -0.4334 0.0000 0.6472 0.0000 0.0000 0.0000 0.0000 60. (0.00002) RY ( 6)Br 3 s( 6.33%)p 0.30( 1.90%)d14.50( 91.77%) 61. (0.00001) RY ( 7)Br 3 s( 73.54%)p 0.19( 14.04%)d 0.17( 12.42%) 62. (0.00000) RY ( 8)Br 3 s( 65.98%)p 0.14( 9.23%)d 0.38( 24.78%) 63. (0.00000) RY ( 9)Br 3 s( 99.30%)p 0.01( 0.55%)d 0.00( 0.15%) 64. (0.00000) RY (10)Br 3 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 65. (0.00000) RY (11)Br 3 s( 54.16%)p 0.62( 33.46%)d 0.23( 12.38%) 66. (0.00000) RY (12)Br 3 s( 37.13%)p 0.08( 2.98%)d 1.61( 59.90%) 67. (0.00207) RY ( 1) H 4 s(100.00%) -0.0063 1.0000 68. (0.00207) RY ( 1) H 5 s(100.00%) -0.0063 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 =============================================================================== 22. LP ( 2)Cl 2 -- -- 1.8 177.4 -- -- -- -- 23. LP ( 3)Cl 2 -- -- 90.0 88.3 -- -- -- -- 25. LP ( 2)Br 3 -- -- 1.1 66.7 -- -- -- -- 26. LP ( 3)Br 3 -- -- 90.0 154.6 -- -- -- -- 27. BD ( 1) C 1-Cl 2 90.0 357.7 90.0 354.5 3.3 90.0 178.9 1.2 28. BD ( 1) C 1-Br 3 90.0 244.4 90.0 248.6 4.2 90.0 63.3 1.0 29. BD ( 1) C 1- H 4 33.9 122.8 32.5 122.6 1.4 -- -- -- 30. BD ( 1) C 1- H 5 146.1 122.8 147.5 122.6 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 21. LP ( 1)Cl 2 35. RY ( 1) C 1 1.19 1.39 0.036 22. LP ( 2)Cl 2 33. BD*( 1) C 1- H 4 3.04 0.77 0.043 22. LP ( 2)Cl 2 34. BD*( 1) C 1- H 5 3.04 0.77 0.043 22. LP ( 2)Cl 2 37. RY ( 3) C 1 0.56 1.18 0.023 22. LP ( 2)Cl 2 38. RY ( 4) C 1 0.60 1.93 0.030 23. LP ( 3)Cl 2 32. BD*( 1) C 1-Br 3 9.37 0.36 0.052 23. LP ( 3)Cl 2 33. BD*( 1) C 1- H 4 0.72 0.77 0.021 23. LP ( 3)Cl 2 34. BD*( 1) C 1- H 5 0.72 0.77 0.021 23. LP ( 3)Cl 2 36. RY ( 2) C 1 0.98 1.28 0.032 25. LP ( 2)Br 3 33. BD*( 1) C 1- H 4 1.99 0.74 0.034 25. LP ( 2)Br 3 34. BD*( 1) C 1- H 5 1.99 0.74 0.034 25. LP ( 2)Br 3 38. RY ( 4) C 1 0.55 1.90 0.029 26. LP ( 3)Br 3 31. BD*( 1) C 1-Cl 2 6.68 0.39 0.046 26. LP ( 3)Br 3 35. RY ( 1) C 1 0.96 1.00 0.028 28. BD ( 1) C 1-Br 3 45. RY ( 1)Cl 2 1.08 1.13 0.031 29. BD ( 1) C 1- H 4 46. RY ( 2)Cl 2 0.71 1.16 0.026 30. BD ( 1) C 1- H 5 46. RY ( 2)Cl 2 0.71 1.16 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2ClBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.30792 2. CR ( 1)Cl 2 2.00000 -101.48095 3. CR ( 2)Cl 2 2.00000 -9.55297 4. CR ( 3)Cl 2 1.99999 -7.23984 5. CR ( 4)Cl 2 2.00000 -7.22948 6. CR ( 5)Cl 2 2.00000 -7.22901 7. CR ( 1)Br 3 2.00000 -51.11901 8. CR ( 2)Br 3 2.00000 -475.14069 9. CR ( 3)Br 3 1.99994 -27.09234 10. CR ( 4)Br 3 2.00000 -24.00103 11. CR ( 5)Br 3 1.99999 -38.93180 12. CR ( 6)Br 3 2.00000 -24.00809 13. CR ( 7)Br 3 1.99999 -38.93504 14. CR ( 8)Br 3 2.00000 -23.99825 15. CR ( 9)Br 3 2.00000 -38.93054 16. CR (10)Br 3 1.99999 -2.65830 17. CR (11)Br 3 2.00000 -2.64918 18. CR (12)Br 3 2.00000 -2.65569 19. CR (13)Br 3 1.99999 -2.65828 20. CR (14)Br 3 2.00000 -2.65055 21. LP ( 1)Cl 2 1.99627 -0.69734 35(v) 22. LP ( 2)Cl 2 1.97959 -0.32452 33(v),34(v),38(v),37(v) 23. LP ( 3)Cl 2 1.94531 -0.33200 32(v),36(v),33(v),34(v) 24. LP ( 1)Br 3 1.99726 -0.69868 25. LP ( 2)Br 3 1.98583 -0.29362 33(v),34(v),38(v) 26. LP ( 3)Br 3 1.95833 -0.30239 31(v),35(v) 27. BD ( 1) C 1-Cl 2 1.99576 -0.62000 28. BD ( 1) C 1-Br 3 1.99490 -0.54899 45(v) 29. BD ( 1) C 1- H 4 1.99656 -0.55931 46(v) 30. BD ( 1) C 1- H 5 1.99656 -0.55931 46(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1-Cl 2 0.03758 0.08729 32. BD*( 1) C 1-Br 3 0.04957 0.02788 33. BD*( 1) C 1- H 4 0.02020 0.44228 34. BD*( 1) C 1- H 5 0.02020 0.44228 35. RY ( 1) C 1 0.00456 0.69336 36. RY ( 2) C 1 0.00332 0.94983 37. RY ( 3) C 1 0.00284 0.85777 38. RY ( 4) C 1 0.00102 1.61005 39. RY ( 5) C 1 0.00064 1.33018 40. RY ( 6) C 1 0.00039 1.78521 41. RY ( 7) C 1 0.00000 2.45693 42. RY ( 8) C 1 0.00000 1.18470 43. RY ( 9) C 1 0.00000 1.84296 44. RY (10) C 1 0.00000 3.26484 45. RY ( 1)Cl 2 0.00251 0.58385 46. RY ( 2)Cl 2 0.00229 0.60065 47. RY ( 3)Cl 2 0.00086 0.47739 48. RY ( 4)Cl 2 0.00010 0.80248 49. RY ( 5)Cl 2 0.00003 0.82605 50. RY ( 6)Cl 2 0.00001 1.13522 51. RY ( 7)Cl 2 0.00000 3.68646 52. RY ( 8)Cl 2 0.00000 0.84398 53. RY ( 9)Cl 2 0.00000 0.65255 54. RY (10)Cl 2 0.00000 1.24705 55. RY ( 1)Br 3 0.00136 0.55423 56. RY ( 2)Br 3 0.00130 0.50339 57. RY ( 3)Br 3 0.00050 0.54925 58. RY ( 4)Br 3 0.00017 0.68230 59. RY ( 5)Br 3 0.00012 0.54272 60. RY ( 6)Br 3 0.00002 1.08700 61. RY ( 7)Br 3 0.00001 2.21321 62. RY ( 8)Br 3 0.00000 13.02100 63. RY ( 9)Br 3 0.00000 55.54348 64. RY (10)Br 3 0.00000 0.56257 65. RY (11)Br 3 0.00000 5.88020 66. RY (12)Br 3 0.00000 6.70572 67. RY ( 1) H 4 0.00207 0.55296 68. RY ( 1) H 5 0.00207 0.55296 ------------------------------- Total Lewis 59.84624 ( 99.7437%) Valence non-Lewis 0.12756 ( 0.2126%) Rydberg non-Lewis 0.02621 ( 0.0437%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 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 : 1022039 words of 99973995 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.15376, f(w)=0.86601 converged after 10 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.15376 0.01224 0.86601 0.89263 0.89264 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. Br 1 0 3 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 93.50 2 2.63 C 1-Cl 2, ( C 1-Br 3), (Cl 2), Br 3 3 2.00 ( C 1-Cl 2), C 1-Br 3, Cl 2, (Br 3) 4 0.55 C 1-Cl 2, ( C 1- H 4), (Cl 2), H 4 5 0.55 C 1-Cl 2, ( C 1- H 5), (Cl 2), H 5 6 0.39 C 1-Br 3, ( C 1- H 4), (Br 3), H 4 7 0.39 C 1-Br 3, ( C 1- H 5), (Br 3), H 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.0173 1.0015 0.9906 0.9906 c --- 0.9031 0.9641 0.7108 0.7108 i --- 0.1142 0.0373 0.2798 0.2798 2. Cl t 1.0173 2.9827 0.0000 0.0000 0.0000 c 0.9031 --- 0.0000 0.0000 0.0000 i 0.1142 --- 0.0000 0.0000 0.0000 3. Br t 1.0015 0.0000 2.9985 0.0000 0.0000 c 0.9641 0.0000 --- 0.0000 0.0000 i 0.0373 0.0000 --- 0.0000 0.0000 4. H t 0.9906 0.0000 0.0000 0.0094 0.0000 c 0.7108 0.0000 0.0000 --- 0.0000 i 0.2798 0.0000 0.0000 --- 0.0000 5. H t 0.9906 0.0000 0.0000 0.0000 0.0094 c 0.7108 0.0000 0.0000 0.0000 --- i 0.2798 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.2889 0.7111 2. Cl 1.0173 0.9031 0.1142 3. Br 1.0015 0.9641 0.0373 4. H 0.9906 0.7108 0.2798 5. H 0.9906 0.7108 0.2798 $NRTSTR STR ! Wgt = 93.50% LONE 2 3 3 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 1467930 words (11.20 MB) Maximum scratch memory used by G09NBO was 31940 words (0.24 MB) Read Unf file /scratch/webmo-13362/286490/Gau-15839.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH2ClBr NAtoms= 5 NBasis= 68 NBsUse= 68 ICharg= 0 Multip= 1 NE= 60 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= -3071.20447298 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H2Br1Cl1\ZDANOVSKAIA\24-Aug- 2018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\CH2ClBr\\0,1\C\Cl,1,1.78500979\Br,1,1.958480304,2,113.3867578\H, 1,1.086245616,2,108.6832518,3,118.8335871,0\H,1,1.086245616,2,108.6832 518,3,-118.8335871,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-3071.204 473\RMSD=4.326e-09\Dipole=-0.5393501,0.,-0.3961388\Quadrupole=1.541062 2,-0.0278132,-1.5132491,0.,1.0866256,0.\PG=CS [SG(C1Br1Cl1),X(H2)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:14:23 2018.