Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286487/Gau-15682.inp" -scrdir="/scratch/webmo-13362/286487/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15683. 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; ------ CH2Cl2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.79079 B2 1.79079 B3 1.08762 B4 1.08762 A1 113.31779 A2 108.02947 A3 108.02947 D1 119.65228 D2 -119.65228 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 1.790788 3 17 0 1.644523 0.000000 -0.708849 4 1 0 -0.511662 -0.898778 -0.336625 5 1 0 -0.511662 0.898778 -0.336625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790788 0.000000 3 Cl 1.790788 2.992096 0.000000 4 H 1.087620 2.365478 2.365478 0.000000 5 H 1.087620 2.365478 2.365478 1.797556 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767614 2 17 0 0.000000 1.496048 -0.216643 3 17 0 0.000000 -1.496048 -0.216643 4 1 0 0.898778 0.000000 1.380080 5 1 0 -0.898778 0.000000 1.380080 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1862222 3.1953656 2.9622716 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 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 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.7391065644 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= 57 RedAO= T EigKep= 1.95D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2278173. 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) = -959.696354031 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55846-101.55846 -10.31471 -9.47523 -9.47522 Alpha occ. eigenvalues -- -7.23961 -7.23959 -7.22925 -7.22924 -7.22879 Alpha occ. eigenvalues -- -7.22879 -0.90537 -0.83022 -0.67267 -0.50271 Alpha occ. eigenvalues -- -0.46478 -0.44884 -0.33283 -0.32936 -0.31409 Alpha occ. eigenvalues -- -0.30966 Alpha virt. eigenvalues -- -0.01601 0.02853 0.09228 0.11567 0.34178 Alpha virt. eigenvalues -- 0.38591 0.41545 0.41588 0.42532 0.45737 Alpha virt. eigenvalues -- 0.47123 0.50328 0.50862 0.51692 0.61572 Alpha virt. eigenvalues -- 0.79018 0.80346 0.81830 0.86177 0.86229 Alpha virt. eigenvalues -- 0.86525 0.88258 0.89790 0.94981 1.01485 Alpha virt. eigenvalues -- 1.03999 1.10846 1.30861 1.68185 1.71224 Alpha virt. eigenvalues -- 2.09404 2.11793 2.18654 4.01005 4.25925 Alpha virt. eigenvalues -- 4.29464 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.55846-101.55846 -10.31471 -9.47523 -9.47522 1 1 C 1S 0.00000 -0.00002 0.99304 0.00000 -0.00005 2 2S 0.00000 0.00006 0.04919 0.00000 0.00082 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00010 0.00000 0.00000 -0.00073 0.00000 5 2PZ 0.00000 -0.00005 -0.00075 0.00000 0.00044 6 3S 0.00000 0.00030 -0.01546 0.00000 -0.00026 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00009 0.00000 0.00000 0.00199 0.00000 9 3PZ 0.00000 0.00001 0.00099 0.00000 -0.00053 10 4XX 0.00000 -0.00003 -0.00881 0.00000 0.00011 11 4YY 0.00000 -0.00006 -0.00914 0.00000 -0.00091 12 4ZZ 0.00000 -0.00004 -0.00899 0.00000 -0.00039 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 0.00003 0.00000 0.00000 0.00064 0.00000 16 2 Cl 1S 0.70428 0.70428 -0.00001 -0.20128 -0.20129 17 2S 0.01072 0.01073 -0.00002 0.72288 0.72275 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00003 -0.00003 0.00000 -0.00332 -0.00335 20 2PZ 0.00002 0.00002 0.00000 0.00235 0.00231 21 3S -0.01490 -0.01484 0.00010 0.05264 0.05222 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00002 0.00004 -0.00016 -0.00083 -0.00058 24 3PZ 0.00000 -0.00002 0.00008 0.00030 0.00051 25 4S 0.00122 0.00103 0.00270 -0.01081 -0.00842 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.00008 0.00003 -0.00146 0.00203 0.00031 28 4PZ 0.00002 0.00000 0.00084 -0.00074 -0.00061 29 5XX 0.00534 0.00535 -0.00015 -0.01157 -0.01196 30 5YY 0.00536 0.00532 -0.00014 -0.01145 -0.01142 31 5ZZ 0.00534 0.00535 -0.00020 -0.01151 -0.01177 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 0.00001 0.00003 -0.00021 -0.00027 35 3 Cl 1S -0.70428 0.70428 -0.00001 0.20128 -0.20129 36 2S -0.01072 0.01073 -0.00002 -0.72288 0.72275 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00003 0.00003 0.00000 -0.00332 0.00335 39 2PZ -0.00002 0.00002 0.00000 -0.00235 0.00231 40 3S 0.01490 -0.01484 0.00010 -0.05264 0.05222 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00002 -0.00004 0.00016 -0.00083 0.00058 43 3PZ 0.00000 -0.00002 0.00008 -0.00030 0.00051 44 4S -0.00122 0.00103 0.00270 0.01081 -0.00842 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY -0.00008 -0.00003 0.00146 0.00203 -0.00031 47 4PZ -0.00002 0.00000 0.00084 0.00074 -0.00061 48 5XX -0.00534 0.00535 -0.00015 0.01157 -0.01196 49 5YY -0.00536 0.00532 -0.00014 0.01145 -0.01142 50 5ZZ -0.00534 0.00535 -0.00020 0.01151 -0.01177 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 -0.00001 -0.00003 -0.00021 0.00027 54 4 H 1S 0.00000 -0.00003 -0.00003 0.00000 -0.00013 55 2S 0.00000 -0.00012 0.00236 0.00000 0.00128 56 5 H 1S 0.00000 -0.00003 -0.00003 0.00000 -0.00013 57 2S 0.00000 -0.00012 0.00236 0.00000 0.00128 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (A2)--O Eigenvalues -- -7.23961 -7.23959 -7.22925 -7.22924 -7.22879 1 1 C 1S -0.00018 0.00000 0.00000 -0.00004 0.00000 2 2S -0.00280 0.00000 0.00000 -0.00016 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00111 -0.00022 0.00000 0.00000 5 2PZ -0.00067 0.00000 0.00000 0.00005 0.00000 6 3S 0.00419 0.00000 0.00000 0.00075 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00076 0.00013 0.00000 0.00000 9 3PZ -0.00112 0.00000 0.00000 -0.00073 0.00000 10 4XX -0.00055 0.00000 0.00000 -0.00014 0.00000 11 4YY 0.00199 0.00000 0.00000 -0.00037 0.00000 12 4ZZ 0.00064 0.00000 0.00000 0.00035 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00186 -0.00005 0.00000 0.00000 16 2 Cl 1S -0.00123 -0.00123 0.00004 0.00006 0.00000 17 2S 0.00456 0.00441 -0.00028 -0.00012 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.70082 19 2PY 0.59198 0.59190 0.37467 0.37453 0.00000 20 2PZ -0.37431 -0.37450 0.59223 0.59236 0.00000 21 3S 0.00011 -0.00023 -0.00026 0.00024 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02000 23 3PY 0.01812 0.01809 0.01089 0.01063 0.00000 24 3PZ -0.01145 -0.01130 0.01693 0.01681 0.00000 25 4S -0.00136 0.00099 0.00120 -0.00128 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00567 27 4PY -0.00394 -0.00584 -0.00391 -0.00208 0.00000 28 4PZ 0.00302 0.00287 -0.00484 -0.00465 0.00000 29 5XX 0.00029 -0.00005 -0.00026 0.00016 0.00000 30 5YY -0.00080 -0.00054 -0.00023 -0.00027 0.00000 31 5ZZ -0.00002 -0.00042 -0.00002 0.00041 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 -0.00018 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00018 34 5YZ 0.00062 0.00061 -0.00006 -0.00011 0.00000 35 3 Cl 1S -0.00123 0.00123 -0.00004 0.00006 0.00000 36 2S 0.00456 -0.00441 0.00028 -0.00012 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.70082 38 2PY -0.59198 0.59190 0.37467 -0.37453 0.00000 39 2PZ -0.37431 0.37450 -0.59223 0.59236 0.00000 40 3S 0.00011 0.00023 0.00026 0.00024 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.02000 42 3PY -0.01812 0.01809 0.01089 -0.01063 0.00000 43 3PZ -0.01145 0.01130 -0.01693 0.01681 0.00000 44 4S -0.00136 -0.00099 -0.00120 -0.00128 0.00000 45 4PX 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1.21114 25 4S 0.52802 26 4PX 0.64386 27 4PY 0.33153 28 4PZ 0.51180 29 5XX -0.02176 30 5YY 0.00153 31 5ZZ -0.01416 32 5XY 0.00278 33 5XZ 0.00163 34 5YZ 0.01160 35 3 Cl 1S 1.99865 36 2S 1.98789 37 2PX 1.99266 38 2PY 1.98946 39 2PZ 1.99132 40 3S 1.47010 41 3PX 1.33421 42 3PY 1.04722 43 3PZ 1.21114 44 4S 0.52802 45 4PX 0.64386 46 4PY 0.33153 47 4PZ 0.51180 48 5XX -0.02176 49 5YY 0.00153 50 5ZZ -0.01416 51 5XY 0.00278 52 5XZ 0.00163 53 5YZ 0.01160 54 4 H 1S 0.52367 55 2S 0.23442 56 5 H 1S 0.52367 57 2S 0.23442 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.270564 0.219660 0.219660 0.367482 0.367482 2 Cl 0.219660 16.955065 -0.062039 -0.046602 -0.046602 3 Cl 0.219660 -0.062039 16.955065 -0.046602 -0.046602 4 H 0.367482 -0.046602 -0.046602 0.515889 -0.032072 5 H 0.367482 -0.046602 -0.046602 -0.032072 0.515889 Mulliken charges: 1 1 C -0.444848 2 Cl -0.019482 3 Cl -0.019482 4 H 0.241905 5 H 0.241905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038963 2 Cl -0.019482 3 Cl -0.019482 Electronic spatial extent (au): = 379.8597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8524 Tot= 1.8524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1874 YY= -33.9662 ZZ= -29.5566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3827 YY= -2.3961 ZZ= 2.0134 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6737 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8337 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0700 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5744 YYYY= -359.1731 ZZZZ= -70.5586 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.1168 XXZZ= -16.6599 YYZZ= -71.3613 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.327391065644D+02 E-N=-2.543702511691D+03 KE= 9.565091340536D+02 Symmetry A1 KE= 4.481547386591D+02 Symmetry A2 KE= 4.585526661268D+01 Symmetry B1 KE= 4.783786436288D+01 Symmetry B2 KE= 4.146612644189D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.558459 136.906946 2 (A1)--O -101.558458 136.907156 3 (A1)--O -10.314709 15.887697 4 (B2)--O -9.475229 21.547659 5 (A1)--O -9.475217 21.547745 6 (A1)--O -7.239606 20.534306 7 (B2)--O -7.239588 20.536209 8 (B2)--O -7.229246 20.553696 9 (A1)--O -7.229244 20.554993 10 (A2)--O -7.228795 20.554658 11 (B1)--O -7.228786 20.556263 12 (A1)--O -0.905372 2.378283 13 (B2)--O -0.830221 3.105460 14 (A1)--O -0.672669 2.197537 15 (B1)--O -0.502705 1.114398 16 (A1)--O -0.464783 1.780451 17 (B2)--O -0.448837 2.173437 18 (A1)--O -0.332826 2.289201 19 (A2)--O -0.329364 2.372975 20 (B2)--O -0.314087 2.507226 21 (B1)--O -0.309661 2.248271 22 (A1)--V -0.016011 2.371602 23 (B2)--V 0.028531 2.205959 24 (A1)--V 0.092280 1.021269 25 (B1)--V 0.115675 0.901334 26 (A1)--V 0.341777 2.179711 27 (B2)--V 0.385910 2.441470 28 (B2)--V 0.415446 2.390246 29 (A1)--V 0.415877 2.705277 30 (B1)--V 0.425321 2.735240 31 (A1)--V 0.457368 2.535805 32 (A2)--V 0.471232 2.730580 33 (A1)--V 0.503276 2.083597 34 (B2)--V 0.508616 2.300422 35 (B1)--V 0.516917 1.857448 36 (B2)--V 0.615724 2.463483 37 (A2)--V 0.790178 2.533628 38 (B1)--V 0.803456 2.592282 39 (A1)--V 0.818301 2.619145 40 (A2)--V 0.861771 2.628265 41 (A1)--V 0.862288 2.621662 42 (B2)--V 0.865249 2.642202 43 (B1)--V 0.882582 2.622077 44 (A1)--V 0.897903 2.522755 45 (B2)--V 0.949806 2.711773 46 (A1)--V 1.014855 2.881384 47 (B2)--V 1.039987 2.952842 48 (B1)--V 1.108461 2.688336 49 (A1)--V 1.308611 2.484114 50 (A2)--V 1.681849 3.010778 51 (A1)--V 1.712236 3.059187 52 (B2)--V 2.094044 3.847970 53 (A1)--V 2.117934 3.835188 54 (B1)--V 2.186539 3.625402 55 (A1)--V 4.010051 11.482803 56 (B2)--V 4.259250 14.905537 57 (A1)--V 4.294639 13.632586 Total kinetic energy from orbitals= 9.565091340536D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286487/Gau-15683.EIn" output file "/scratch/webmo-13362/286487/Gau-15683.EOu" message file "/scratch/webmo-13362/286487/Gau-15683.EMs" fchk file "/scratch/webmo-13362/286487/Gau-15683.EFC" mat. el file "/scratch/webmo-13362/286487/Gau-15683.EUF" Writing Wrt12E file "/scratch/webmo-13362/286487/Gau-15683.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 1653 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: CH2Cl2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.31467 2 C 1 s Val( 2s) 1.19919 -0.36508 3 C 1 s Ryd( 3s) 0.00066 1.08117 4 C 1 s Ryd( 4s) 0.00002 4.03476 5 C 1 px Val( 2p) 1.30840 -0.17165 6 C 1 px Ryd( 3p) 0.00203 0.60574 7 C 1 py Val( 2p) 0.88347 -0.20162 8 C 1 py Ryd( 3p) 0.00399 0.58073 9 C 1 pz Val( 2p) 1.05876 -0.18937 10 C 1 pz Ryd( 3p) 0.00244 0.56591 11 C 1 dxy Ryd( 3d) 0.00112 1.59718 12 C 1 dxz Ryd( 3d) 0.00198 2.09769 13 C 1 dyz Ryd( 3d) 0.00314 1.85077 14 C 1 dx2y2 Ryd( 3d) 0.00268 1.96836 15 C 1 dz2 Ryd( 3d) 0.00102 1.60482 16 Cl 2 s Cor( 1s) 2.00000 -101.48337 17 Cl 2 s Cor( 2s) 2.00000 -9.55000 18 Cl 2 s Val( 3s) 1.86487 -0.73881 19 Cl 2 s Ryd( 4s) 0.00338 0.52207 20 Cl 2 s Ryd( 5s) 0.00000 4.22403 21 Cl 2 px Cor( 2p) 2.00000 -7.22874 22 Cl 2 px Val( 3p) 1.97953 -0.32455 23 Cl 2 px Ryd( 4p) 0.00193 0.46744 24 Cl 2 py Cor( 2p) 1.99999 -7.23662 25 Cl 2 py Val( 3p) 1.42638 -0.29091 26 Cl 2 py Ryd( 4p) 0.00360 0.46497 27 Cl 2 pz Cor( 2p) 2.00000 -7.23217 28 Cl 2 pz Val( 3p) 1.73991 -0.30898 29 Cl 2 pz Ryd( 4p) 0.00221 0.46672 30 Cl 2 dxy Ryd( 3d) 0.00089 0.91673 31 Cl 2 dxz Ryd( 3d) 0.00055 0.88172 32 Cl 2 dyz Ryd( 3d) 0.00407 1.04110 33 Cl 2 dx2y2 Ryd( 3d) 0.00258 0.97107 34 Cl 2 dz2 Ryd( 3d) 0.00091 0.90505 35 Cl 3 s Cor( 1s) 2.00000 -101.48337 36 Cl 3 s Cor( 2s) 2.00000 -9.55000 37 Cl 3 s Val( 3s) 1.86487 -0.73881 38 Cl 3 s Ryd( 4s) 0.00338 0.52207 39 Cl 3 s Ryd( 5s) 0.00000 4.22403 40 Cl 3 px Cor( 2p) 2.00000 -7.22874 41 Cl 3 px Val( 3p) 1.97953 -0.32455 42 Cl 3 px Ryd( 4p) 0.00193 0.46744 43 Cl 3 py Cor( 2p) 1.99999 -7.23662 44 Cl 3 py Val( 3p) 1.42638 -0.29091 45 Cl 3 py Ryd( 4p) 0.00360 0.46497 46 Cl 3 pz Cor( 2p) 2.00000 -7.23217 47 Cl 3 pz Val( 3p) 1.73991 -0.30898 48 Cl 3 pz Ryd( 4p) 0.00221 0.46672 49 Cl 3 dxy Ryd( 3d) 0.00089 0.91673 50 Cl 3 dxz Ryd( 3d) 0.00055 0.88172 51 Cl 3 dyz Ryd( 3d) 0.00407 1.04110 52 Cl 3 dx2y2 Ryd( 3d) 0.00258 0.97107 53 Cl 3 dz2 Ryd( 3d) 0.00091 0.90505 54 H 4 s Val( 1s) 0.73245 0.07848 55 H 4 s Ryd( 2s) 0.00231 0.55744 56 H 5 s Val( 1s) 0.73245 0.07848 57 H 5 s Ryd( 2s) 0.00231 0.55744 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.46889 1.99999 4.44982 0.01908 6.46889 Cl 2 -0.03080 9.99998 7.01069 0.02013 17.03080 Cl 3 -0.03080 9.99998 7.01069 0.02013 17.03080 H 4 0.26525 0.00000 0.73245 0.00231 0.73475 H 5 0.26525 0.00000 0.73245 0.00231 0.73475 ==================================================================== * Total * 0.00000 21.99996 19.93609 0.06395 42.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 19.93609 ( 99.6804% of 20) Natural Minimal Basis 41.93605 ( 99.8477% of 42) Natural Rydberg Basis 0.06395 ( 0.1523% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.20)2p( 3.25)3p( 0.01)3d( 0.01) Cl 2 [core]3s( 1.86)3p( 5.15)3d( 0.01)4p( 0.01) Cl 3 [core]3s( 1.86)3p( 5.15)3d( 0.01)4p( 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 41.83622 0.16378 11 4 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 19.83625 ( 99.181% of 20) ================== ============================= Total Lewis 41.83622 ( 99.610% of 42) ----------------------------------------------------- Valence non-Lewis 0.13461 ( 0.321% of 42) Rydberg non-Lewis 0.02917 ( 0.069% of 42) ================== ============================= Total non-Lewis 0.16378 ( 0.390% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99651) LP ( 1)Cl 2 s( 83.87%)p 0.19( 16.12%)d 0.00( 0.01%) 0.0000 0.0000 0.9158 0.0110 0.0001 0.0000 0.0000 0.0000 0.0000 0.2435 -0.0116 0.0000 -0.3190 0.0050 0.0000 0.0000 0.0080 0.0042 -0.0013 13. (1.98059) 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 0.9997 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0081 0.0000 0.0000 0.0000 14. (1.94976) LP ( 3)Cl 2 s( 1.63%)p60.35( 98.34%)d 0.02( 0.03%) 0.0000 0.0000 0.1276 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.5767 0.0073 0.0000 0.8066 0.0131 0.0000 0.0000 -0.0046 0.0082 0.0152 15. (1.99651) LP ( 1)Cl 3 s( 83.87%)p 0.19( 16.12%)d 0.00( 0.01%) 0.0000 0.0000 0.9158 0.0110 0.0001 0.0000 0.0000 0.0000 0.0000 -0.2435 0.0116 0.0000 -0.3190 0.0050 0.0000 0.0000 -0.0080 0.0042 -0.0013 16. (1.98059) LP ( 2)Cl 3 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 0.9997 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0081 0.0000 0.0000 0.0000 17. (1.94976) LP ( 3)Cl 3 s( 1.63%)p60.35( 98.34%)d 0.02( 0.03%) 0.0000 0.0000 0.1276 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 -0.5767 -0.0073 0.0000 0.8066 0.0131 0.0000 0.0000 0.0046 0.0082 0.0152 18. (1.99531) BD ( 1) C 1-Cl 2 ( 45.97%) 0.6780* C 1 s( 20.42%)p 3.89( 79.36%)d 0.01( 0.23%) 0.0000 0.4518 -0.0067 0.0025 0.0000 0.0000 0.7059 0.0107 -0.5432 -0.0047 0.0000 0.0000 -0.0394 -0.0266 0.0014 ( 54.03%) 0.7351*Cl 2 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.55%) 0.0000 0.0000 0.3801 -0.0523 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7745 0.0496 0.0000 0.4940 -0.0305 0.0000 0.0000 -0.0580 -0.0460 -0.0055 19. (1.99531) BD ( 1) C 1-Cl 3 ( 45.97%) 0.6780* C 1 s( 20.42%)p 3.89( 79.36%)d 0.01( 0.23%) 0.0000 0.4518 -0.0067 0.0025 0.0000 0.0000 -0.7059 -0.0107 -0.5432 -0.0047 0.0000 0.0000 0.0394 -0.0266 0.0014 ( 54.03%) 0.7351*Cl 3 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.55%) 0.0000 0.0000 0.3801 -0.0523 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7745 -0.0496 0.0000 0.4940 -0.0305 0.0000 0.0000 0.0580 -0.0460 -0.0055 20. (1.99596) BD ( 1) C 1- H 4 ( 64.04%) 0.8003* C 1 s( 29.59%)p 2.38( 70.32%)d 0.00( 0.09%) 0.0000 0.5439 0.0049 -0.0016 0.7067 -0.0022 0.0000 0.0000 0.4514 0.0040 0.0000 0.0232 0.0000 0.0189 -0.0037 ( 35.96%) 0.5996* H 4 s(100.00%) 1.0000 0.0072 21. (1.99596) BD ( 1) C 1- H 5 ( 64.04%) 0.8003* C 1 s( 29.59%)p 2.38( 70.32%)d 0.00( 0.09%) 0.0000 0.5439 0.0049 -0.0016 -0.7067 0.0022 0.0000 0.0000 0.4514 0.0040 0.0000 -0.0232 0.0000 0.0189 -0.0037 ( 35.96%) 0.5996* H 5 s(100.00%) 1.0000 0.0072 ---------------- non-Lewis ---------------------------------------------------- 22. (0.04433) BD*( 1) C 1-Cl 2 ( 54.03%) 0.7351* C 1 s( 20.42%)p 3.89( 79.36%)d 0.01( 0.23%) 0.0000 0.4518 -0.0067 0.0025 0.0000 0.0000 0.7059 0.0107 -0.5432 -0.0047 0.0000 0.0000 -0.0394 -0.0266 0.0014 ( 45.97%) -0.6780*Cl 2 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.55%) 0.0000 0.0000 0.3801 -0.0523 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7745 0.0496 0.0000 0.4940 -0.0305 0.0000 0.0000 -0.0580 -0.0460 -0.0055 23. (0.04433) BD*( 1) C 1-Cl 3 ( 54.03%) 0.7351* C 1 s( 20.42%)p 3.89( 79.36%)d 0.01( 0.23%) 0.0000 0.4518 -0.0067 0.0025 0.0000 0.0000 -0.7059 -0.0107 -0.5432 -0.0047 0.0000 0.0000 0.0394 -0.0266 0.0014 ( 45.97%) -0.6780*Cl 3 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.55%) 0.0000 0.0000 0.3801 -0.0523 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7745 -0.0496 0.0000 0.4940 -0.0305 0.0000 0.0000 0.0580 -0.0460 -0.0055 24. (0.02297) BD*( 1) C 1- H 4 ( 35.96%) 0.5996* C 1 s( 29.59%)p 2.38( 70.32%)d 0.00( 0.09%) 0.0000 -0.5439 -0.0049 0.0016 -0.7067 0.0022 0.0000 0.0000 -0.4514 -0.0040 0.0000 -0.0232 0.0000 -0.0189 0.0037 ( 64.04%) -0.8003* H 4 s(100.00%) -1.0000 -0.0072 25. (0.02297) BD*( 1) C 1- H 5 ( 35.96%) 0.5996* C 1 s( 29.59%)p 2.38( 70.32%)d 0.00( 0.09%) 0.0000 -0.5439 -0.0049 0.0016 0.7067 -0.0022 0.0000 0.0000 -0.4514 -0.0040 0.0000 0.0232 0.0000 -0.0189 0.0037 ( 64.04%) -0.8003* H 5 s(100.00%) -1.0000 -0.0072 26. (0.00449) RY ( 1) C 1 s( 0.00%)p 1.00( 88.55%)d 0.13( 11.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0331 0.9404 0.0000 0.0000 0.0000 0.0000 -0.3384 0.0000 0.0000 27. (0.00399) RY ( 2) C 1 s( 4.69%)p12.63( 59.16%)d 7.72( 36.15%) 0.0000 0.0027 0.2162 -0.0106 0.0000 0.0000 0.0000 0.0000 -0.0265 0.7687 0.0000 0.0000 0.0000 0.4179 0.4323 28. (0.00275) RY ( 3) C 1 s( 0.00%)p 1.00( 72.26%)d 0.38( 27.74%) 0.0000 0.0000 0.0000 0.0000 -0.0147 0.8500 0.0000 0.0000 0.0000 0.0000 0.0000 0.5267 0.0000 0.0000 0.0000 29. (0.00112) RY ( 4) C 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00083) RY ( 5) C 1 s( 42.18%)p 0.29( 12.22%)d 1.08( 45.59%) 0.0000 -0.0025 0.6413 0.1025 0.0000 0.0000 0.0000 0.0000 0.0091 0.3495 0.0000 0.0000 0.0000 -0.4699 -0.4849 31. (0.00046) RY ( 6) C 1 s( 0.00%)p 1.00( 11.76%)d 7.50( 88.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0472 0.3396 0.0000 0.0000 0.0000 0.0000 0.9394 0.0000 0.0000 32. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 27.84%)d 2.59( 72.16%) 33. (0.00000) RY ( 8) C 1 s( 63.34%)p 0.20( 12.36%)d 0.38( 24.30%) 34. (0.00000) RY ( 9) C 1 s( 57.34%)p 0.28( 16.17%)d 0.46( 26.49%) 35. (0.00000) RY (10) C 1 s( 32.44%)p 0.01( 0.31%)d 2.07( 67.25%) 36. (0.00227) RY ( 1)Cl 2 s( 0.00%)p 1.00( 56.49%)d 0.77( 43.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.7516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5145 -0.4129 0.0000 0.0000 0.0000 37. (0.00215) RY ( 2)Cl 2 s( 8.83%)p 6.43( 56.75%)d 3.90( 34.42%) 0.0000 0.0000 0.0072 0.2966 -0.0173 0.0000 0.0000 0.0000 0.0000 -0.0298 -0.5975 0.0000 0.0195 -0.4574 0.0000 0.0000 -0.2237 0.3230 0.4357 38. (0.00089) RY ( 3)Cl 2 s( 28.04%)p 2.13( 59.66%)d 0.44( 12.29%) 0.0000 0.0000 0.0182 0.5280 -0.0360 0.0000 0.0000 0.0000 0.0000 -0.0765 -0.3721 0.0000 0.0458 0.6710 0.0000 0.0000 0.2699 0.1612 -0.1553 39. (0.00006) RY ( 4)Cl 2 s( 11.61%)p 2.28( 26.52%)d 5.33( 61.87%) 40. (0.00005) RY ( 5)Cl 2 s( 0.00%)p 1.00( 25.24%)d 2.96( 74.76%) 41. (0.00001) RY ( 6)Cl 2 s( 18.84%)p 0.04( 0.69%)d 4.27( 80.47%) 42. (0.00000) RY ( 7)Cl 2 s( 95.41%)p 0.02( 2.04%)d 0.03( 2.55%) 43. (0.00000) RY ( 8)Cl 2 s( 20.60%)p 0.94( 19.44%)d 2.91( 59.96%) 44. (0.00000) RY ( 9)Cl 2 s( 16.44%)p 2.17( 35.72%)d 2.91( 47.85%) 45. (0.00000) RY (10)Cl 2 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 46. (0.00227) RY ( 1)Cl 3 s( 0.00%)p 1.00( 56.49%)d 0.77( 43.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.7516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5145 -0.4129 0.0000 0.0000 0.0000 47. (0.00215) RY ( 2)Cl 3 s( 8.83%)p 6.43( 56.75%)d 3.90( 34.42%) 0.0000 0.0000 0.0072 0.2966 -0.0173 0.0000 0.0000 0.0000 0.0000 0.0298 0.5975 0.0000 0.0195 -0.4574 0.0000 0.0000 0.2237 0.3230 0.4357 48. (0.00089) RY ( 3)Cl 3 s( 28.04%)p 2.13( 59.66%)d 0.44( 12.29%) 0.0000 0.0000 0.0182 0.5280 -0.0360 0.0000 0.0000 0.0000 0.0000 0.0765 0.3721 0.0000 0.0458 0.6710 0.0000 0.0000 -0.2699 0.1612 -0.1553 49. (0.00006) RY ( 4)Cl 3 s( 11.61%)p 2.28( 26.52%)d 5.33( 61.87%) 50. (0.00005) RY ( 5)Cl 3 s( 0.00%)p 1.00( 25.24%)d 2.96( 74.76%) 51. (0.00001) RY ( 6)Cl 3 s( 18.84%)p 0.04( 0.69%)d 4.27( 80.47%) 52. (0.00000) RY ( 7)Cl 3 s( 95.41%)p 0.02( 2.04%)d 0.03( 2.55%) 53. (0.00000) RY ( 8)Cl 3 s( 20.60%)p 0.94( 19.44%)d 2.91( 59.96%) 54. (0.00000) RY ( 9)Cl 3 s( 16.44%)p 2.17( 35.72%)d 2.91( 47.85%) 55. (0.00000) RY (10)Cl 3 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 56. (0.00234) RY ( 1) H 4 s(100.00%) -0.0072 1.0000 57. (0.00234) RY ( 1) H 5 s(100.00%) -0.0072 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 =============================================================================== 13. LP ( 2)Cl 2 -- -- 89.0 181.5 -- -- -- -- 14. LP ( 3)Cl 2 -- -- 32.9 90.0 -- -- -- -- 16. LP ( 2)Cl 3 -- -- 89.0 178.5 -- -- -- -- 17. LP ( 3)Cl 3 -- -- 32.9 270.0 -- -- -- -- 18. BD ( 1) C 1-Cl 2 123.3 90.0 126.8 90.0 3.5 -- -- -- 19. BD ( 1) C 1-Cl 3 123.3 270.0 126.8 270.0 3.5 -- -- -- 20. BD ( 1) C 1- H 4 55.7 0.0 57.2 0.0 1.5 -- -- -- 21. BD ( 1) C 1- H 5 55.7 180.0 57.2 180.0 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 12. LP ( 1)Cl 2 26. RY ( 1) C 1 0.60 1.32 0.025 13. LP ( 2)Cl 2 24. BD*( 1) C 1- H 4 2.86 0.76 0.042 13. LP ( 2)Cl 2 25. BD*( 1) C 1- H 5 2.86 0.76 0.042 13. LP ( 2)Cl 2 29. RY ( 4) C 1 0.65 1.92 0.032 14. LP ( 3)Cl 2 23. BD*( 1) C 1-Cl 3 8.90 0.41 0.054 14. LP ( 3)Cl 2 24. BD*( 1) C 1- H 4 0.72 0.77 0.021 14. LP ( 3)Cl 2 25. BD*( 1) C 1- H 5 0.72 0.77 0.021 14. LP ( 3)Cl 2 27. RY ( 2) C 1 0.61 1.31 0.025 15. LP ( 1)Cl 3 26. RY ( 1) C 1 0.60 1.32 0.025 16. LP ( 2)Cl 3 24. BD*( 1) C 1- H 4 2.86 0.76 0.042 16. LP ( 2)Cl 3 25. BD*( 1) C 1- H 5 2.86 0.76 0.042 16. LP ( 2)Cl 3 29. RY ( 4) C 1 0.65 1.92 0.032 17. LP ( 3)Cl 3 22. BD*( 1) C 1-Cl 2 8.90 0.41 0.054 17. LP ( 3)Cl 3 24. BD*( 1) C 1- H 4 0.72 0.77 0.021 17. LP ( 3)Cl 3 25. BD*( 1) C 1- H 5 0.72 0.77 0.021 17. LP ( 3)Cl 3 27. RY ( 2) C 1 0.61 1.31 0.025 18. BD ( 1) C 1-Cl 2 47. RY ( 2)Cl 3 0.85 1.20 0.029 19. BD ( 1) C 1-Cl 3 37. RY ( 2)Cl 2 0.85 1.20 0.029 20. BD ( 1) C 1- H 4 36. RY ( 1)Cl 2 0.69 1.16 0.025 20. BD ( 1) C 1- H 4 46. RY ( 1)Cl 3 0.69 1.16 0.025 21. BD ( 1) C 1- H 5 36. RY ( 1)Cl 2 0.69 1.16 0.025 21. BD ( 1) C 1- H 5 46. RY ( 1)Cl 3 0.69 1.16 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2Cl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.31467 2. CR ( 1)Cl 2 2.00000 -101.48337 3. CR ( 2)Cl 2 2.00000 -9.55000 4. CR ( 3)Cl 2 2.00000 -7.22874 5. CR ( 4)Cl 2 1.99999 -7.23662 6. CR ( 5)Cl 2 2.00000 -7.23217 7. CR ( 1)Cl 3 2.00000 -101.48337 8. CR ( 2)Cl 3 2.00000 -9.55000 9. CR ( 3)Cl 3 2.00000 -7.22874 10. CR ( 4)Cl 3 1.99999 -7.23662 11. CR ( 5)Cl 3 2.00000 -7.23217 12. LP ( 1)Cl 2 1.99651 -0.69973 26(v) 13. LP ( 2)Cl 2 1.98059 -0.32474 24(v),25(v),29(v) 14. LP ( 3)Cl 2 1.94976 -0.33147 23(v),24(v),25(v),27(v) 15. LP ( 1)Cl 3 1.99651 -0.69973 26(v) 16. LP ( 2)Cl 3 1.98059 -0.32474 24(v),25(v),29(v) 17. LP ( 3)Cl 3 1.94976 -0.33147 22(v),24(v),25(v),27(v) 18. BD ( 1) C 1-Cl 2 1.99531 -0.61722 47(v) 19. BD ( 1) C 1-Cl 3 1.99531 -0.61722 37(v) 20. BD ( 1) C 1- H 4 1.99596 -0.56003 36(v),46(v) 21. BD ( 1) C 1- H 5 1.99596 -0.56003 36(v),46(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1-Cl 2 0.04433 0.08175 23. BD*( 1) C 1-Cl 3 0.04433 0.08175 24. BD*( 1) C 1- H 4 0.02297 0.43668 25. BD*( 1) C 1- H 5 0.02297 0.43668 26. RY ( 1) C 1 0.00449 0.62425 27. RY ( 2) C 1 0.00399 0.97622 28. RY ( 3) C 1 0.00275 0.90936 29. RY ( 4) C 1 0.00112 1.59718 30. RY ( 5) C 1 0.00083 1.38229 31. RY ( 6) C 1 0.00046 1.79927 32. RY ( 7) C 1 0.00000 1.78773 33. RY ( 8) C 1 0.00000 2.48421 34. RY ( 9) C 1 0.00000 1.89073 35. RY (10) C 1 0.00000 2.51298 36. RY ( 1)Cl 2 0.00227 0.60098 37. RY ( 2)Cl 2 0.00215 0.58267 38. RY ( 3)Cl 2 0.00089 0.47528 39. RY ( 4)Cl 2 0.00006 0.84334 40. RY ( 5)Cl 2 0.00005 0.81530 41. RY ( 6)Cl 2 0.00001 1.08790 42. RY ( 7)Cl 2 0.00000 4.01889 43. RY ( 8)Cl 2 0.00000 0.81109 44. RY ( 9)Cl 2 0.00000 0.75755 45. RY (10)Cl 2 0.00000 0.84981 46. RY ( 1)Cl 3 0.00227 0.60098 47. RY ( 2)Cl 3 0.00215 0.58267 48. RY ( 3)Cl 3 0.00089 0.47528 49. RY ( 4)Cl 3 0.00006 0.84334 50. RY ( 5)Cl 3 0.00005 0.81530 51. RY ( 6)Cl 3 0.00001 1.08790 52. RY ( 7)Cl 3 0.00000 4.01889 53. RY ( 8)Cl 3 0.00000 0.81109 54. RY ( 9)Cl 3 0.00000 0.75755 55. RY (10)Cl 3 0.00000 0.84981 56. RY ( 1) H 4 0.00234 0.55312 57. RY ( 1) H 5 0.00234 0.55312 ------------------------------- Total Lewis 41.83622 ( 99.6100%) Valence non-Lewis 0.13461 ( 0.3205%) Rydberg non-Lewis 0.02917 ( 0.0694%) ------------------------------- Total unit 1 42.00000 (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 : 942113 words of 99978131 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*=0.16378, f(w)=0.85694 converged after 4 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.16378 0.01387 0.85694 0.88397 0.88397 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 1 1 1 1 2. Cl 1 3 0 0 0 3. Cl 1 0 3 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 93.11 2 2.38 C 1-Cl 2, ( C 1-Cl 3), (Cl 2), Cl 3 3 2.38 ( C 1-Cl 2), C 1-Cl 3, Cl 2, (Cl 3) 4 0.53 C 1-Cl 2, ( C 1- H 4), (Cl 2), H 4 5 0.53 C 1-Cl 2, ( C 1- H 5), (Cl 2), H 5 6 0.53 C 1-Cl 3, ( C 1- H 4), (Cl 3), H 4 7 0.53 C 1-Cl 3, ( C 1- H 5), (Cl 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 1.0106 1.0106 0.9894 0.9894 c --- 0.8979 0.8979 0.7115 0.7115 i --- 0.1127 0.1127 0.2779 0.2779 2. Cl t 1.0106 2.9894 0.0000 0.0000 0.0000 c 0.8979 --- 0.0000 0.0000 0.0000 i 0.1127 --- 0.0000 0.0000 0.0000 3. Cl t 1.0106 0.0000 2.9894 0.0000 0.0000 c 0.8979 0.0000 --- 0.0000 0.0000 i 0.1127 0.0000 --- 0.0000 0.0000 4. H t 0.9894 0.0000 0.0000 0.0106 0.0000 c 0.7115 0.0000 0.0000 --- 0.0000 i 0.2779 0.0000 0.0000 --- 0.0000 5. H t 0.9894 0.0000 0.0000 0.0000 0.0106 c 0.7115 0.0000 0.0000 0.0000 --- i 0.2779 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.2189 0.7811 2. Cl 1.0106 0.8979 0.1127 3. Cl 1.0106 0.8979 0.1127 4. H 0.9894 0.7115 0.2779 5. H 0.9894 0.7115 0.2779 $NRTSTR STR ! Wgt = 93.11% 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 1275122 words (9.73 MB) Maximum scratch memory used by G09NBO was 24921 words (0.19 MB) Read Unf file /scratch/webmo-13362/286487/Gau-15683.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH2Cl2 NAtoms= 5 NBasis= 57 NBsUse= 57 ICharg= 0 Multip= 1 NE= 42 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= -959.696354031 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H2Cl2\ZDANOVSKAIA\24-Aug-201 8\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\CH2Cl2\\0,1\C\Cl,1,1.790787944\Cl,1,1.790787944,2,113.3177891\H,1,1 .087619646,2,108.0294717,3,119.652277,0\H,1,1.087619646,2,108.0294717, 3,-119.652277,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-959.696354\RM SD=5.320e-09\Dipole=-0.608825,0.,-0.4005488\Quadrupole=0.5065848,0.284 506,-0.7910908,0.,1.5052979,0.\PG=C02V [C2(C1),SGV(Cl2),SGV'(H2)]\\@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. 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 19:13:07 2018.