Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152943/Gau-1588.inp" -scrdir="/scratch/webmo-13362/152943/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1589. 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 5-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------- C5H9OCl ax C1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 Cl 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52758 B2 1.37433 B3 1.44047 B4 1.5267 B5 1.53384 B6 1.09596 B7 1.09672 B8 1.09819 B9 1.09702 B10 1.0977 B11 1.09259 B12 1.89254 B13 1.0894 B14 1.09971 B15 1.09365 A1 114.20583 A2 115.74743 A3 111.90894 A4 111.92194 A5 109.95419 A6 109.45307 A7 109.9414 A8 111.09345 A9 108.50844 A10 104.62992 A11 108.81685 A12 112.73521 A13 105.95992 A14 109.69987 D1 51.95652 D2 -55.10554 D3 -49.29275 D4 171.86465 D5 -70.7597 D6 67.31047 D7 -174.13938 D8 67.59987 D9 -176.66878 D10 75.35563 D11 -171.5199 D12 70.04131 D13 -174.20453 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.527577 3 8 0 1.253496 0.000000 2.091074 4 6 0 2.152063 1.021804 1.618370 5 6 0 2.305822 0.987155 0.099830 6 6 0 0.928028 1.078656 -0.572648 7 1 0 1.016518 0.957985 -1.658349 8 1 0 0.491864 2.068727 -0.392877 9 1 0 2.802946 0.051961 -0.190510 10 1 0 2.955312 1.812584 -0.216851 11 1 0 1.776342 1.997763 1.951952 12 1 0 3.095225 0.818641 2.131139 13 17 0 -1.018476 1.473702 2.138006 14 1 0 -0.535813 -0.849964 1.948602 15 1 0 0.360909 -0.993817 -0.302382 16 1 0 -1.024377 0.103971 -0.368662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527577 0.000000 3 O 2.438000 1.374329 0.000000 4 C 2.880031 2.384051 1.440470 0.000000 5 C 2.510230 2.886131 2.459048 1.526697 0.000000 6 C 1.533838 2.536864 2.892203 2.510389 1.535876 7 H 2.168217 3.478673 3.877120 3.468489 2.180447 8 H 2.162386 2.865259 3.321104 2.810236 2.168641 9 H 2.809893 3.288013 2.758464 2.153205 1.098188 10 H 3.473666 3.881025 3.392367 2.153736 1.097022 11 H 3.310070 2.706759 2.069730 1.097698 2.175324 12 H 3.846082 3.258048 2.015874 1.092594 2.185811 13 Cl 2.789294 1.892542 2.708479 3.244465 3.929612 14 H 2.192392 1.089402 1.986042 3.291997 3.855886 15 H 1.099710 2.113451 2.740988 3.310626 2.805122 16 H 1.093649 2.157749 3.354074 3.857522 3.477028 6 7 8 9 10 6 C 0.000000 7 H 1.095965 0.000000 8 H 1.096722 1.763641 0.000000 9 H 2.171509 2.483295 3.073988 0.000000 10 H 2.185205 2.562650 2.482977 1.767400 0.000000 11 H 2.817446 3.833111 2.674536 3.070864 2.475473 12 H 3.474883 4.324425 3.835474 2.462373 2.553537 13 Cl 3.360444 4.338142 3.006751 4.695381 4.631542 14 H 3.495583 4.323020 3.880387 4.066520 4.895539 15 H 2.165597 2.465360 3.066678 2.658893 3.822843 16 H 2.191690 2.560837 2.481902 3.831820 4.333627 11 12 13 14 15 11 H 0.000000 12 H 1.778170 0.000000 13 Cl 2.849608 4.165536 0.000000 14 H 3.668191 4.000250 2.380811 0.000000 15 H 4.004375 4.084546 3.734547 2.427289 0.000000 16 H 4.100698 4.871435 2.856498 2.553115 1.768770 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213721 1.285336 0.695402 2 6 0 0.613646 0.009039 0.836904 3 8 0 -0.128098 -1.147847 0.822410 4 6 0 -1.037398 -1.294328 -0.285142 5 6 0 -1.991590 -0.108058 -0.399537 6 6 0 -1.196349 1.203473 -0.479502 7 1 0 -1.869778 2.068005 -0.464800 8 1 0 -0.640480 1.243933 -1.424050 9 1 0 -2.653039 -0.092165 0.476962 10 1 0 -2.627036 -0.239034 -1.284133 11 1 0 -0.450048 -1.414776 -1.204627 12 1 0 -1.566752 -2.229111 -0.085824 13 17 0 1.935146 -0.015078 -0.517633 14 1 0 1.208327 -0.008192 1.749512 15 1 0 -0.773500 1.388690 1.636320 16 1 0 0.452079 2.148984 0.612378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3778352 1.7572851 1.5113035 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 0.3047524880D+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 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 **** 15 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 **** 16 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 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9446722509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 127 RedAO= T EigKep= 4.29D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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. Keep R1 ints in memory in canonical form, NReq=34154197. 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) = -731.374863741 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0054 ********************************************************************** 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) (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) (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) (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 -- -101.51437 -19.17563 -10.29693 -10.24083 -10.20079 Alpha occ. eigenvalues -- -10.19523 -10.19493 -9.43118 -7.19428 -7.18582 Alpha occ. eigenvalues -- -7.18555 -1.06576 -0.82741 -0.80653 -0.75630 Alpha occ. eigenvalues -- -0.65873 -0.64475 -0.55777 -0.51890 -0.48455 Alpha occ. eigenvalues -- -0.46795 -0.44914 -0.43849 -0.41261 -0.39345 Alpha occ. eigenvalues -- -0.36767 -0.35048 -0.34078 -0.32003 -0.29222 Alpha occ. eigenvalues -- -0.28286 -0.27581 Alpha virt. eigenvalues -- 0.02059 0.07967 0.11085 0.12157 0.13038 Alpha virt. eigenvalues -- 0.14030 0.15752 0.16144 0.16691 0.17297 Alpha virt. eigenvalues -- 0.18104 0.21312 0.22998 0.24676 0.25037 Alpha virt. eigenvalues -- 0.27430 0.41153 0.44947 0.47192 0.49011 Alpha virt. eigenvalues -- 0.50776 0.52485 0.54000 0.55390 0.56001 Alpha virt. eigenvalues -- 0.57255 0.58924 0.63097 0.64075 0.67322 Alpha virt. eigenvalues -- 0.70313 0.72187 0.76566 0.81970 0.82603 Alpha virt. eigenvalues -- 0.83465 0.85059 0.86473 0.87045 0.88007 Alpha virt. eigenvalues -- 0.89435 0.92071 0.94020 0.94435 0.95435 Alpha virt. eigenvalues -- 0.96681 0.98238 1.00453 1.09065 1.11056 Alpha virt. eigenvalues -- 1.13285 1.18046 1.29416 1.33466 1.39406 Alpha virt. eigenvalues -- 1.41310 1.44200 1.50167 1.58300 1.60682 Alpha virt. eigenvalues -- 1.69988 1.71255 1.74960 1.79560 1.85928 Alpha virt. eigenvalues -- 1.89738 1.92023 1.93389 1.96698 2.00134 Alpha virt. eigenvalues -- 2.03396 2.10009 2.15826 2.16928 2.20698 Alpha virt. eigenvalues -- 2.26497 2.34678 2.36555 2.37901 2.38676 Alpha virt. eigenvalues -- 2.41507 2.49010 2.60626 2.66301 2.67421 Alpha virt. eigenvalues -- 2.73332 2.81021 2.92577 3.94306 4.15495 Alpha virt. eigenvalues -- 4.19262 4.30550 4.39287 4.51115 4.53686 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.51437 -19.17563 -10.29693 -10.24083 -10.20079 1 1 C 1S 0.00000 0.00002 0.00098 0.00004 0.99289 2 2S 0.00002 0.00015 -0.00044 0.00020 0.05048 3 2PX -0.00002 0.00002 0.00003 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0.00008 -0.00634 -0.01738 126 127 126 16 H 1S 0.21333 127 2S 0.10425 0.13695 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68211 3 2PX 0.70883 4 2PY 0.69701 5 2PZ 0.71063 6 3S 0.58904 7 3PX 0.28506 8 3PY 0.27733 9 3PZ 0.30500 10 4XX -0.00325 11 4YY 0.00139 12 4ZZ 0.00250 13 4XY 0.01227 14 4XZ 0.01026 15 4YZ 0.00277 16 2 C 1S 1.99239 17 2S 0.70386 18 2PX 0.62779 19 2PY 0.66985 20 2PZ 0.64811 21 3S 0.57460 22 3PX 0.22739 23 3PY 0.15932 24 3PZ 0.30707 25 4XX -0.00070 26 4YY 0.00673 27 4ZZ 0.00212 28 4XY 0.02127 29 4XZ 0.01837 30 4YZ 0.00905 31 3 O 1S 1.99232 32 2S 0.89947 33 2PX 0.96943 34 2PY 0.96995 35 2PZ 0.98043 36 3S 0.97483 37 3PX 0.53358 38 3PY 0.52596 39 3PZ 0.56586 40 4XX -0.00025 41 4YY 0.00022 42 4ZZ -0.00220 43 4XY 0.00627 44 4XZ 0.00638 45 4YZ 0.00452 46 4 C 1S 1.99210 47 2S 0.69290 48 2PX 0.66668 49 2PY 0.74117 50 2PZ 0.64017 51 3S 0.54104 52 3PX 0.22269 53 3PY 0.27661 54 3PZ 0.22099 55 4XX -0.00187 56 4YY 0.00464 57 4ZZ 0.00615 58 4XY 0.01282 59 4XZ 0.02025 60 4YZ 0.00590 61 5 C 1S 1.99212 62 2S 0.67945 63 2PX 0.70197 64 2PY 0.69165 65 2PZ 0.72148 66 3S 0.59656 67 3PX 0.28501 68 3PY 0.25128 69 3PZ 0.33706 70 4XX -0.00167 71 4YY -0.00474 72 4ZZ 0.00599 73 4XY 0.00963 74 4XZ 0.01320 75 4YZ 0.00327 76 6 C 1S 1.99213 77 2S 0.67781 78 2PX 0.70214 79 2PY 0.70201 80 2PZ 0.70494 81 3S 0.60096 82 3PX 0.28897 83 3PY 0.28185 84 3PZ 0.29835 85 4XX -0.00357 86 4YY 0.00178 87 4ZZ 0.00225 88 4XY 0.01149 89 4XZ 0.01093 90 4YZ 0.00282 91 7 H 1S 0.53018 92 2S 0.32446 93 8 H 1S 0.52741 94 2S 0.31005 95 9 H 1S 0.52938 96 2S 0.32571 97 10 H 1S 0.52852 98 2S 0.32687 99 11 H 1S 0.53154 100 2S 0.30669 101 12 H 1S 0.53570 102 2S 0.30784 103 13 Cl 1S 1.99865 104 2S 1.98800 105 2PX 1.99032 106 2PY 1.99228 107 2PZ 1.99059 108 3S 1.46035 109 3PX 1.14567 110 3PY 1.30381 111 3PZ 1.14800 112 4S 0.54850 113 4PX 0.48638 114 4PY 0.66209 115 4PZ 0.47459 116 5XX -0.00903 117 5YY -0.02160 118 5ZZ -0.00897 119 5XY 0.00136 120 5XZ 0.00952 121 5YZ 0.00113 122 14 H 1S 0.53510 123 2S 0.27186 124 15 H 1S 0.52741 125 2S 0.31929 126 16 H 1S 0.52726 127 2S 0.30664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146693 0.324254 -0.039350 -0.020256 -0.039217 0.369384 2 C 0.324254 4.919846 0.262359 -0.037621 -0.016587 -0.036482 3 O -0.039350 0.262359 8.176037 0.242618 -0.039304 -0.010367 4 C -0.020256 -0.037621 0.242618 4.855519 0.360050 -0.037023 5 C -0.039217 -0.016587 -0.039304 0.360050 5.070253 0.371163 6 C 0.369384 -0.036482 -0.010367 -0.037023 0.371163 5.014069 7 H -0.033496 0.004328 -0.000080 0.004344 -0.032942 0.377401 8 H -0.039445 -0.004592 -0.000336 -0.003198 -0.038566 0.378306 9 H -0.002795 -0.000688 0.001159 -0.037768 0.370752 -0.042909 10 H 0.004858 0.000233 0.002927 -0.027636 0.358351 -0.032072 11 H -0.000266 -0.006529 -0.038143 0.367094 -0.046635 -0.007506 12 H -0.000077 0.005179 -0.035051 0.382103 -0.035665 0.004595 13 Cl -0.069688 0.228869 -0.056968 -0.011299 -0.000470 -0.009495 14 H -0.046622 0.385063 -0.042145 0.005870 -0.000428 0.004523 15 H 0.355813 -0.032312 0.000351 -0.000753 -0.003209 -0.038545 16 H 0.363295 -0.028106 0.003051 0.000196 0.004712 -0.030181 7 8 9 10 11 12 1 C -0.033496 -0.039445 -0.002795 0.004858 -0.000266 -0.000077 2 C 0.004328 -0.004592 -0.000688 0.000233 -0.006529 0.005179 3 O -0.000080 -0.000336 0.001159 0.002927 -0.038143 -0.035051 4 C 0.004344 -0.003198 -0.037768 -0.027636 0.367094 0.382103 5 C -0.032942 -0.038566 0.370752 0.358351 -0.046635 -0.035665 6 C 0.377401 0.378306 -0.042909 -0.032072 -0.007506 0.004595 7 H 0.582984 -0.033284 -0.004515 -0.002522 -0.000083 -0.000146 8 H -0.033284 0.563535 0.005302 -0.004029 0.003589 -0.000051 9 H -0.004515 0.005302 0.594469 -0.032254 0.005702 -0.005986 10 H -0.002522 -0.004029 -0.032254 0.588306 -0.000620 -0.000061 11 H -0.000083 0.003589 0.005702 -0.000620 0.585109 -0.037629 12 H -0.000146 -0.000051 -0.005986 -0.000061 -0.037629 0.566691 13 Cl -0.000120 0.009046 0.000149 0.000037 0.014106 -0.000178 14 H -0.000114 0.000014 -0.000088 0.000015 -0.000126 -0.000153 15 H -0.004913 0.005438 0.004582 -0.000038 0.000131 -0.000041 16 H -0.002200 -0.004262 -0.000022 -0.000102 0.000039 0.000013 13 14 15 16 1 C -0.069688 -0.046622 0.355813 0.363295 2 C 0.228869 0.385063 -0.032312 -0.028106 3 O -0.056968 -0.042145 0.000351 0.003051 4 C -0.011299 0.005870 -0.000753 0.000196 5 C -0.000470 -0.000428 -0.003209 0.004712 6 C -0.009495 0.004523 -0.038545 -0.030181 7 H -0.000120 -0.000114 -0.004913 -0.002200 8 H 0.009046 0.000014 0.005438 -0.004262 9 H 0.000149 -0.000088 0.004582 -0.000022 10 H 0.000037 0.000015 -0.000038 -0.000102 11 H 0.014106 -0.000126 0.000131 0.000039 12 H -0.000178 -0.000153 -0.000041 0.000013 13 Cl 17.104313 -0.052490 0.005824 0.000017 14 H -0.052490 0.557815 -0.004067 -0.000108 15 H 0.005824 -0.004067 0.589666 -0.031225 16 H 0.000017 -0.000108 -0.031225 0.558784 Mulliken charges: 1 1 C -0.273085 2 C 0.032785 3 O -0.426760 4 C -0.042239 5 C -0.282258 6 C -0.274861 7 H 0.145360 8 H 0.162534 9 H 0.144910 10 H 0.144607 11 H 0.161767 12 H 0.156457 13 Cl -0.161653 14 H 0.193041 15 H 0.153297 16 H 0.166101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046313 2 C 0.225825 3 O -0.426760 4 C 0.275984 5 C 0.007258 6 C 0.033032 13 Cl -0.161653 Electronic spatial extent (au): = 890.4079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6895 Y= 0.9537 Z= 0.4887 Tot= 2.8951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7144 YY= -49.2597 ZZ= -48.6013 XY= 1.2043 XZ= 2.5904 YZ= 2.2812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8559 YY= 0.5988 ZZ= 1.2572 XY= 1.2043 XZ= 2.5904 YZ= 2.2812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3469 YYY= -3.4686 ZZZ= 2.9003 XYY= -2.1068 XXY= -2.7824 XXZ= 2.3177 XZZ= 3.4549 YZZ= 0.1238 YYZ= -1.5545 XYZ= -0.5042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -658.9706 YYYY= -313.3043 ZZZZ= -185.9756 XXXY= 2.7446 XXXZ= -3.0039 YYYX= 7.6748 YYYZ= 0.2844 ZZZX= 0.5527 ZZZY= -0.4719 XXYY= -157.6661 XXZZ= -132.4622 YYZZ= -88.7039 XXYZ= -0.6514 YYXZ= -0.3264 ZZXY= -0.3593 N-N= 3.929446722509D+02 E-N=-2.510093693098D+03 KE= 7.274137027062D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.514369 136.907033 2 O -19.175633 29.025959 3 O -10.296930 15.891773 4 O -10.240828 15.887008 5 O -10.200792 15.884124 6 O -10.195230 15.882889 7 O -10.194928 15.886922 8 O -9.431181 21.546903 9 O -7.194280 20.535083 10 O -7.185816 20.551992 11 O -7.185551 20.552448 12 O -1.065758 2.451180 13 O -0.827407 2.193531 14 O -0.806527 1.591508 15 O -0.756301 2.097527 16 O -0.658728 1.529730 17 O -0.644753 1.642988 18 O -0.557767 1.429689 19 O -0.518900 1.160801 20 O -0.484549 1.546005 21 O -0.467949 1.206610 22 O -0.449143 1.418934 23 O -0.438486 1.272333 24 O -0.412607 1.259047 25 O -0.393454 1.546343 26 O -0.367668 1.399929 27 O -0.350484 1.249191 28 O -0.340780 1.411443 29 O -0.320031 1.953042 30 O -0.292219 2.253533 31 O -0.282859 2.254957 32 O -0.275808 2.286399 33 V 0.020587 2.274507 34 V 0.079673 0.975572 35 V 0.110851 0.921604 36 V 0.121571 1.939599 37 V 0.130377 1.013651 38 V 0.140303 1.069253 39 V 0.157520 1.268275 40 V 0.161440 1.126169 41 V 0.166907 1.160415 42 V 0.172967 1.157002 43 V 0.181038 1.169679 44 V 0.213120 1.575382 45 V 0.229984 1.624209 46 V 0.246757 1.857334 47 V 0.250369 1.665066 48 V 0.274303 1.707520 49 V 0.411525 2.358397 50 V 0.449466 2.341492 51 V 0.471922 2.524710 52 V 0.490108 2.462815 53 V 0.507755 2.199813 54 V 0.524850 2.105694 55 V 0.539999 1.746069 56 V 0.553901 2.231895 57 V 0.560005 2.037264 58 V 0.572554 2.205336 59 V 0.589241 2.184883 60 V 0.630972 2.589897 61 V 0.640752 2.627698 62 V 0.673222 2.477344 63 V 0.703135 2.472734 64 V 0.721870 2.561160 65 V 0.765660 2.304548 66 V 0.819695 2.608177 67 V 0.826028 2.582355 68 V 0.834650 2.667978 69 V 0.850585 2.677237 70 V 0.864732 2.573539 71 V 0.870450 2.552954 72 V 0.880069 2.602424 73 V 0.894353 2.632570 74 V 0.920712 2.529237 75 V 0.940196 2.678765 76 V 0.944351 2.650886 77 V 0.954348 2.536263 78 V 0.966807 2.529567 79 V 0.982381 2.470731 80 V 1.004534 2.546443 81 V 1.090653 2.662488 82 V 1.110559 2.995538 83 V 1.132852 2.671211 84 V 1.180462 3.022487 85 V 1.294160 2.585060 86 V 1.334659 2.736886 87 V 1.394057 2.576487 88 V 1.413099 2.624605 89 V 1.442001 2.675135 90 V 1.501674 2.655929 91 V 1.582997 2.751287 92 V 1.606822 2.701482 93 V 1.699878 2.811637 94 V 1.712553 2.935778 95 V 1.749599 3.026330 96 V 1.795599 3.195528 97 V 1.859278 3.390648 98 V 1.897381 3.427918 99 V 1.920231 3.262142 100 V 1.933890 3.265319 101 V 1.966982 3.482020 102 V 2.001340 3.454078 103 V 2.033964 3.578754 104 V 2.100087 3.579169 105 V 2.158265 3.527180 106 V 2.169277 3.812652 107 V 2.206977 3.631977 108 V 2.264973 3.700016 109 V 2.346784 3.797865 110 V 2.365548 3.793366 111 V 2.379014 3.759360 112 V 2.386757 3.778380 113 V 2.415072 3.802835 114 V 2.490103 4.059911 115 V 2.606257 4.136812 116 V 2.663012 4.230427 117 V 2.674205 4.259603 118 V 2.733324 4.352297 119 V 2.810209 4.413617 120 V 2.925772 4.733947 121 V 3.943055 10.862187 122 V 4.154946 10.373841 123 V 4.192623 10.823630 124 V 4.305504 13.965772 125 V 4.392868 10.719945 126 V 4.511153 10.639392 127 V 4.536856 10.446437 Total kinetic energy from orbitals= 7.274137027062D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/152943/Gau-1589.EIn" output file "/scratch/webmo-13362/152943/Gau-1589.EOu" message file "/scratch/webmo-13362/152943/Gau-1589.EMs" fchk file "/scratch/webmo-13362/152943/Gau-1589.EFC" mat. el file "/scratch/webmo-13362/152943/Gau-1589.EUF" Writing Wrt12E file "/scratch/webmo-13362/152943/Gau-1589.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 8128 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 1996-2016 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: C5H9OCl ax C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20077 2 C 1 s Val( 2s) 1.05247 -0.18483 3 C 1 s Ryd( 3s) 0.00087 1.46445 4 C 1 s Ryd( 4s) 0.00004 4.24728 5 C 1 px Val( 2p) 1.14585 -0.08439 6 C 1 px Ryd( 3p) 0.00309 0.74256 7 C 1 py Val( 2p) 1.14089 -0.08805 8 C 1 py Ryd( 3p) 0.00257 0.69365 9 C 1 pz Val( 2p) 1.15752 -0.08379 10 C 1 pz Ryd( 3p) 0.00200 0.68305 11 C 1 dxy Ryd( 3d) 0.00141 2.20962 12 C 1 dxz Ryd( 3d) 0.00116 2.19596 13 C 1 dyz Ryd( 3d) 0.00018 1.88370 14 C 1 dx2y2 Ryd( 3d) 0.00037 1.96356 15 C 1 dz2 Ryd( 3d) 0.00118 2.10957 16 C 2 s Cor( 1s) 2.00000 -10.29690 17 C 2 s Val( 2s) 1.00903 -0.22434 18 C 2 s Ryd( 3s) 0.00258 1.23534 19 C 2 s Ryd( 4s) 0.00007 4.29420 20 C 2 px Val( 2p) 0.93502 -0.10959 21 C 2 px Ryd( 3p) 0.00373 0.71375 22 C 2 py Val( 2p) 0.83402 -0.05564 23 C 2 py Ryd( 3p) 0.01028 0.61893 24 C 2 pz Val( 2p) 1.05494 -0.13656 25 C 2 pz Ryd( 3p) 0.00538 0.84264 26 C 2 dxy Ryd( 3d) 0.00197 2.26329 27 C 2 dxz Ryd( 3d) 0.00267 2.01121 28 C 2 dyz Ryd( 3d) 0.00102 1.91948 29 C 2 dx2y2 Ryd( 3d) 0.00200 2.05656 30 C 2 dz2 Ryd( 3d) 0.00154 2.10718 31 O 3 s Cor( 1s) 2.00000 -19.17560 32 O 3 s Val( 2s) 1.60703 -0.70568 33 O 3 s Ryd( 3s) 0.00133 1.73222 34 O 3 s Ryd( 4s) 0.00005 3.80146 35 O 3 px Val( 2p) 1.61808 -0.29096 36 O 3 px Ryd( 3p) 0.00221 1.27408 37 O 3 py Val( 2p) 1.65528 -0.30782 38 O 3 py Ryd( 3p) 0.00195 1.21636 39 O 3 pz Val( 2p) 1.65863 -0.30044 40 O 3 pz Ryd( 3p) 0.00184 1.21271 41 O 3 dxy Ryd( 3d) 0.00195 2.23176 42 O 3 dxz Ryd( 3d) 0.00169 2.20125 43 O 3 dyz Ryd( 3d) 0.00182 1.97647 44 O 3 dx2y2 Ryd( 3d) 0.00137 2.09227 45 O 3 dz2 Ryd( 3d) 0.00180 2.11659 46 C 4 s Cor( 1s) 2.00000 -10.24080 47 C 4 s Val( 2s) 1.03519 -0.18924 48 C 4 s Ryd( 3s) 0.00138 1.32108 49 C 4 s Ryd( 4s) 0.00006 4.30160 50 C 4 px Val( 2p) 0.97939 -0.06729 51 C 4 px Ryd( 3p) 0.00369 0.70109 52 C 4 py Val( 2p) 1.14254 -0.08222 53 C 4 py Ryd( 3p) 0.00360 0.71257 54 C 4 pz Val( 2p) 0.94240 -0.06577 55 C 4 pz Ryd( 3p) 0.00324 0.66463 56 C 4 dxy Ryd( 3d) 0.00137 2.20280 57 C 4 dxz Ryd( 3d) 0.00209 2.23783 58 C 4 dyz Ryd( 3d) 0.00062 1.96327 59 C 4 dx2y2 Ryd( 3d) 0.00090 1.97352 60 C 4 dz2 Ryd( 3d) 0.00167 2.11871 61 C 5 s Cor( 1s) 2.00000 -10.19516 62 C 5 s Val( 2s) 1.05168 -0.17923 63 C 5 s Ryd( 3s) 0.00062 1.45368 64 C 5 s Ryd( 4s) 0.00004 4.26330 65 C 5 px Val( 2p) 1.14409 -0.07770 66 C 5 px Ryd( 3p) 0.00152 0.63034 67 C 5 py Val( 2p) 1.04270 -0.06027 68 C 5 py Ryd( 3p) 0.00135 0.61318 69 C 5 pz Val( 2p) 1.24713 -0.09382 70 C 5 pz Ryd( 3p) 0.00379 0.86891 71 C 5 dxy Ryd( 3d) 0.00088 2.25057 72 C 5 dxz Ryd( 3d) 0.00162 2.18642 73 C 5 dyz Ryd( 3d) 0.00025 1.87010 74 C 5 dx2y2 Ryd( 3d) 0.00045 1.99361 75 C 5 dz2 Ryd( 3d) 0.00093 2.09733 76 C 6 s Cor( 1s) 2.00000 -10.19495 77 C 6 s Val( 2s) 1.04143 -0.17185 78 C 6 s Ryd( 3s) 0.00060 1.44813 79 C 6 s Ryd( 4s) 0.00004 4.28051 80 C 6 px Val( 2p) 1.13412 -0.07206 81 C 6 px Ryd( 3p) 0.00321 0.74585 82 C 6 py Val( 2p) 1.13204 -0.07226 83 C 6 py Ryd( 3p) 0.00329 0.71849 84 C 6 pz Val( 2p) 1.15013 -0.07352 85 C 6 pz Ryd( 3p) 0.00162 0.66796 86 C 6 dxy Ryd( 3d) 0.00123 2.21080 87 C 6 dxz Ryd( 3d) 0.00121 2.21031 88 C 6 dyz Ryd( 3d) 0.00018 1.88685 89 C 6 dx2y2 Ryd( 3d) 0.00044 1.97407 90 C 6 dz2 Ryd( 3d) 0.00103 2.13348 91 H 7 s Val( 1s) 0.75170 0.10280 92 H 7 s Ryd( 2s) 0.00099 0.64504 93 H 8 s Val( 1s) 0.75301 0.10465 94 H 8 s Ryd( 2s) 0.00181 0.67630 95 H 9 s Val( 1s) 0.76364 0.09160 96 H 9 s Ryd( 2s) 0.00208 0.66195 97 H 10 s Val( 1s) 0.75105 0.09512 98 H 10 s Ryd( 2s) 0.00121 0.64521 99 H 11 s Val( 1s) 0.77635 0.08911 100 H 11 s Ryd( 2s) 0.00227 0.66775 101 H 12 s Val( 1s) 0.76266 0.09880 102 H 12 s Ryd( 2s) 0.00087 0.61164 103 Cl 13 s Cor( 1s) 2.00000 -101.35184 104 Cl 13 s Cor( 2s) 2.00000 -9.59345 105 Cl 13 s Val( 3s) 1.89243 -0.71378 106 Cl 13 s Ryd( 4s) 0.00191 0.60938 107 Cl 13 s Ryd( 5s) 0.00000 4.27416 108 Cl 13 px Cor( 2p) 1.99999 -7.18999 109 Cl 13 px Val( 3p) 1.65589 -0.27145 110 Cl 13 px Ryd( 4p) 0.00171 0.54676 111 Cl 13 py Cor( 2p) 2.00000 -7.18566 112 Cl 13 py Val( 3p) 1.97020 -0.28916 113 Cl 13 py Ryd( 4p) 0.00069 0.53420 114 Cl 13 pz Cor( 2p) 1.99999 -7.18989 115 Cl 13 pz Val( 3p) 1.65003 -0.26903 116 Cl 13 pz Ryd( 4p) 0.00200 0.50351 117 Cl 13 dxy Ryd( 3d) 0.00051 0.94968 118 Cl 13 dxz Ryd( 3d) 0.00319 1.11675 119 Cl 13 dyz Ryd( 3d) 0.00043 0.96453 120 Cl 13 dx2y2 Ryd( 3d) 0.00104 1.01359 121 Cl 13 dz2 Ryd( 3d) 0.00100 1.01170 122 H 14 s Val( 1s) 0.74231 0.11376 123 H 14 s Ryd( 2s) 0.00164 0.57153 124 H 15 s Val( 1s) 0.75226 0.08497 125 H 15 s Ryd( 2s) 0.00197 0.66651 126 H 16 s Val( 1s) 0.73724 0.10519 127 H 16 s Ryd( 2s) 0.00129 0.64567 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50962 2.00000 4.49673 0.01289 6.50962 C 2 0.13576 2.00000 3.83301 0.03124 5.86424 O 3 -0.55504 2.00000 6.53903 0.01602 8.55504 C 4 -0.11813 2.00000 4.09952 0.01862 6.11813 C 5 -0.49705 2.00000 4.48560 0.01145 6.49705 C 6 -0.47056 2.00000 4.45772 0.01285 6.47056 H 7 0.24732 0.00000 0.75170 0.00099 0.75268 H 8 0.24517 0.00000 0.75301 0.00181 0.75483 H 9 0.23428 0.00000 0.76364 0.00208 0.76572 H 10 0.24774 0.00000 0.75105 0.00121 0.75226 H 11 0.22138 0.00000 0.77635 0.00227 0.77862 H 12 0.23646 0.00000 0.76266 0.00087 0.76354 Cl 13 -0.18100 9.99998 7.16855 0.01247 17.18100 H 14 0.25605 0.00000 0.74231 0.00164 0.74395 H 15 0.24577 0.00000 0.75226 0.00197 0.75423 H 16 0.26147 0.00000 0.73724 0.00129 0.73853 ==================================================================== * Total * 0.00000 21.99996 41.87038 0.12965 64.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 41.87038 ( 99.6914% of 42) Natural Minimal Basis 63.87035 ( 99.7974% of 64) Natural Rydberg Basis 0.12965 ( 0.2026% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 2 [core]2s( 1.01)2p( 2.82)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.61)2p( 4.93)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.05)2p( 3.43)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.42)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.75) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.78) H 12 1s( 0.76) Cl 13 [core]3s( 1.89)3p( 5.28)3d( 0.01) H 14 1s( 0.74) H 15 1s( 0.75) H 16 1s( 0.74) 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 63.50212 0.49788 11 16 0 5 1 1 2 2 1.89 63.50212 0.49788 11 16 0 5 1 1 3 2 1.86 63.50481 0.49519 11 16 0 5 0 1 4 2 1.43 63.50481 0.49519 11 16 0 5 0 1 5 2 1.86 63.50481 0.49519 11 16 0 5 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 41.50485 ( 98.821% of 42) ================== ============================= Total Lewis 63.50481 ( 99.226% of 64) ----------------------------------------------------- Valence non-Lewis 0.41623 ( 0.650% of 64) Rydberg non-Lewis 0.07896 ( 0.123% of 64) ================== ============================= Total non-Lewis 0.49519 ( 0.774% of 64) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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) C 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 3. (2.00000) CR ( 1) O 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 4. (2.00000) CR ( 1) C 4 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 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 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 7. (2.00000) CR ( 1)Cl 13 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 13 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 3)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 13 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. (1.99999) CR ( 5)Cl 13 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. (1.96059) LP ( 1) O 3 s( 38.93%)p 1.57( 60.99%)d 0.00( 0.08%) 0.0000 0.6239 0.0043 -0.0018 0.1994 -0.0022 -0.6329 0.0022 0.4117 -0.0028 0.0082 -0.0029 0.0234 0.0147 -0.0013 13. (1.86054) LP ( 2) O 3 s( 2.45%)p39.71( 97.44%)d 0.05( 0.11%) 0.0000 0.1565 0.0056 -0.0004 -0.6844 0.0027 0.3437 -0.0020 0.6228 -0.0006 -0.0176 0.0144 0.0104 -0.0092 -0.0200 14. (1.99652) LP ( 1)Cl 13 s( 86.10%)p 0.16( 13.89%)d 0.00( 0.00%) 0.0000 0.0000 0.9279 0.0078 0.0002 0.0000 0.2140 -0.0073 0.0000 0.0023 0.0000 0.0000 -0.3050 0.0058 0.0003 0.0056 0.0001 -0.0023 -0.0022 15. (1.98162) LP ( 2)Cl 13 s( 0.28%)p99.99( 99.71%)d 0.05( 0.01%) 0.0000 0.0000 0.0524 -0.0039 0.0003 0.0000 0.6187 0.0091 0.0000 -0.5167 -0.0058 0.0000 0.5892 0.0079 0.0048 -0.0003 -0.0035 -0.0054 0.0084 16. (1.96684) LP ( 3)Cl 13 s( 0.07%)p99.99( 99.92%)d 0.27( 0.02%) 0.0000 0.0000 0.0258 0.0003 0.0000 0.0000 0.3786 0.0041 0.0000 0.8560 0.0087 0.0000 0.3507 0.0050 -0.0077 -0.0002 0.0082 -0.0050 0.0051 17. (1.98909) BD ( 1) C 1- C 2 ( 49.63%) 0.7045* C 1 s( 25.79%)p 2.87( 74.14%)d 0.00( 0.07%) 0.0000 0.5078 -0.0098 -0.0019 0.4764 0.0184 -0.7151 -0.0011 0.0522 0.0097 -0.0201 0.0019 -0.0016 -0.0105 -0.0126 ( 50.37%) 0.7097* C 2 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0000 0.5773 -0.0013 -0.0032 -0.4431 0.0079 0.6742 0.0197 -0.1199 0.0210 -0.0206 0.0051 -0.0049 -0.0074 -0.0111 18. (1.98423) BD ( 1) C 1- C 6 ( 50.72%) 0.7122* C 1 s( 27.57%)p 2.63( 72.38%)d 0.00( 0.05%) 0.0000 0.5250 -0.0062 -0.0028 -0.5396 -0.0026 -0.0349 0.0265 -0.6563 -0.0054 0.0028 0.0188 0.0048 0.0062 0.0084 ( 49.28%) 0.7020* C 6 s( 26.35%)p 2.79( 73.60%)d 0.00( 0.05%) 0.0000 0.5132 -0.0062 0.0024 0.5514 0.0034 0.0536 0.0269 0.6545 0.0052 0.0001 0.0202 -0.0005 0.0074 0.0091 19. (1.96801) BD ( 1) C 1- H 15 ( 62.27%) 0.7891* C 1 s( 22.47%)p 3.45( 77.44%)d 0.00( 0.09%) 0.0000 0.4739 0.0096 0.0023 -0.4543 0.0100 0.0881 0.0192 0.7482 -0.0035 -0.0012 -0.0229 0.0004 0.0063 0.0190 ( 37.73%) 0.6142* H 15 s(100.00%) 1.0000 0.0034 20. (1.97879) BD ( 1) C 1- H 16 ( 63.09%) 0.7943* C 1 s( 24.14%)p 3.14( 75.78%)d 0.00( 0.08%) 0.0000 0.4913 0.0024 0.0018 0.5233 -0.0144 0.6915 -0.0012 -0.0743 0.0094 0.0244 -0.0022 -0.0028 -0.0040 -0.0147 ( 36.91%) 0.6075* H 16 s(100.00%) 1.0000 0.0019 21. (1.99173) BD ( 1) C 2- O 3 ( 32.61%) 0.5710* C 2 s( 23.08%)p 3.32( 76.69%)d 0.01( 0.23%) 0.0000 0.4788 -0.0384 0.0016 -0.4730 -0.0104 -0.7309 -0.0620 -0.0656 0.0250 0.0375 0.0043 0.0045 -0.0175 -0.0241 ( 67.39%) 0.8209* O 3 s( 31.41%)p 2.18( 68.42%)d 0.01( 0.17%) 0.0000 0.5604 -0.0085 0.0027 0.4599 0.0106 0.6872 0.0001 -0.0144 0.0096 0.0282 -0.0029 -0.0132 -0.0212 -0.0164 22. (1.98810) BD ( 1) C 2-Cl 13 ( 40.69%) 0.6379* C 2 s( 15.59%)p 5.40( 84.22%)d 0.01( 0.20%) 0.0000 0.3935 0.0322 0.0023 0.5970 0.0073 -0.0678 -0.0068 -0.6930 0.0269 -0.0018 -0.0384 0.0001 0.0178 0.0124 ( 59.31%) 0.7702*Cl 13 s( 13.65%)p 6.30( 86.01%)d 0.03( 0.34%) 0.0000 0.0000 0.3678 -0.0352 -0.0005 0.0000 -0.6519 0.0274 0.0000 0.0076 0.0037 0.0000 0.6582 -0.0317 -0.0009 -0.0504 0.0009 0.0259 0.0146 23. (1.98077) BD ( 1) C 2- H 14 ( 63.22%) 0.7951* C 2 s( 28.09%)p 2.56( 71.81%)d 0.00( 0.11%) 0.0000 0.5300 0.0016 0.0012 0.4687 -0.0088 -0.0192 -0.0175 0.7053 -0.0131 -0.0034 0.0254 -0.0019 0.0079 0.0186 ( 36.78%) 0.6065* H 14 s(100.00%) 1.0000 0.0053 24. (1.98873) BD ( 1) O 3- C 4 ( 68.54%) 0.8279* O 3 s( 27.17%)p 2.68( 72.68%)d 0.01( 0.15%) 0.0000 0.5212 -0.0044 0.0006 -0.5278 -0.0062 -0.0850 -0.0167 -0.6639 0.0022 -0.0034 0.0294 -0.0123 0.0065 0.0204 ( 31.46%) 0.5609* C 4 s( 18.71%)p 4.33( 81.07%)d 0.01( 0.22%) 0.0000 0.4317 -0.0262 0.0004 0.5700 0.0198 0.1292 -0.0332 0.6826 0.0402 0.0080 0.0400 0.0096 0.0151 0.0161 25. (1.99019) BD ( 1) C 4- C 5 ( 49.45%) 0.7032* C 4 s( 30.06%)p 2.32( 69.87%)d 0.00( 0.06%) 0.0000 0.5483 -0.0024 -0.0032 -0.5146 -0.0241 0.6570 -0.0104 -0.0403 -0.0053 -0.0199 -0.0005 -0.0018 -0.0065 -0.0132 ( 50.55%) 0.7110* C 5 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.06%) 0.0000 0.5118 -0.0083 -0.0020 0.5327 -0.0066 -0.6700 -0.0191 0.0656 -0.0037 -0.0205 0.0028 -0.0026 -0.0021 -0.0126 26. (1.98773) BD ( 1) C 4- H 11 ( 61.70%) 0.7855* C 4 s( 25.72%)p 2.88( 74.18%)d 0.00( 0.10%) 0.0000 0.5069 0.0158 0.0014 0.4831 -0.0076 -0.0882 -0.0240 -0.7071 0.0069 -0.0026 -0.0258 0.0033 0.0068 0.0165 ( 38.30%) 0.6188* H 11 s(100.00%) 1.0000 0.0058 27. (1.98415) BD ( 1) C 4- H 12 ( 61.94%) 0.7870* C 4 s( 25.49%)p 2.92( 74.41%)d 0.00( 0.10%) 0.0000 0.5049 -0.0022 0.0014 -0.4164 0.0240 -0.7360 0.0079 0.1684 -0.0013 0.0212 -0.0074 -0.0102 -0.0136 -0.0141 ( 38.06%) 0.6169* H 12 s(100.00%) 1.0000 0.0018 28. (1.98387) BD ( 1) C 5- C 6 ( 50.24%) 0.7088* C 5 s( 27.14%)p 2.68( 72.81%)d 0.00( 0.05%) 0.0000 0.5209 -0.0051 -0.0025 0.4304 -0.0161 0.7346 0.0137 -0.0517 -0.0136 0.0180 -0.0004 -0.0018 -0.0060 -0.0120 ( 49.76%) 0.7054* C 6 s( 26.67%)p 2.75( 73.28%)d 0.00( 0.05%) 0.0000 0.5164 -0.0065 0.0023 -0.4536 -0.0243 -0.7245 0.0047 0.0368 -0.0115 0.0167 -0.0011 -0.0039 -0.0105 -0.0111 29. (1.98239) BD ( 1) C 5- H 9 ( 61.94%) 0.7870* C 5 s( 23.01%)p 3.34( 76.90%)d 0.00( 0.09%) 0.0000 0.4796 0.0083 0.0021 -0.5255 -0.0119 0.0170 -0.0021 0.7015 -0.0164 -0.0003 -0.0240 0.0000 0.0084 0.0152 ( 38.06%) 0.6169* H 9 s(100.00%) 1.0000 0.0035 30. (1.97705) BD ( 1) C 5- H 10 ( 62.35%) 0.7896* C 5 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0026 0.0018 -0.5036 -0.0057 -0.0989 0.0033 -0.7065 0.0165 0.0037 0.0231 0.0063 0.0067 0.0149 ( 37.65%) 0.6136* H 10 s(100.00%) 1.0000 0.0017 31. (1.98184) BD ( 1) C 6- H 7 ( 62.39%) 0.7899* C 6 s( 23.75%)p 3.21( 76.17%)d 0.00( 0.08%) 0.0000 0.4873 0.0013 -0.0017 -0.5396 0.0124 0.6855 -0.0060 0.0168 -0.0141 -0.0244 -0.0011 0.0018 -0.0059 -0.0145 ( 37.61%) 0.6132* H 7 s(100.00%) 1.0000 0.0014 32. (1.98206) BD ( 1) C 6- H 8 ( 62.48%) 0.7904* C 6 s( 23.18%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 0.4813 0.0086 -0.0021 0.4443 -0.0131 0.0268 0.0186 -0.7541 -0.0008 0.0002 -0.0231 -0.0002 0.0071 0.0173 ( 37.52%) 0.6125* H 8 s(100.00%) 1.0000 0.0034 ---------------- non-Lewis ---------------------------------------------------- 33. (0.03580) BD*( 1) C 1- C 2 ( 50.37%) 0.7097* C 1 s( 25.79%)p 2.87( 74.14%)d 0.00( 0.07%) 0.0000 -0.5078 0.0098 0.0019 -0.4764 -0.0184 0.7151 0.0011 -0.0522 -0.0097 0.0201 -0.0019 0.0016 0.0105 0.0126 ( 49.63%) -0.7045* C 2 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0000 -0.5773 0.0013 0.0032 0.4431 -0.0079 -0.6742 -0.0197 0.1199 -0.0210 0.0206 -0.0051 0.0049 0.0074 0.0111 34. (0.01370) BD*( 1) C 1- C 6 ( 49.28%) 0.7020* C 1 s( 27.57%)p 2.63( 72.38%)d 0.00( 0.05%) 0.0000 0.5250 -0.0062 -0.0028 -0.5396 -0.0026 -0.0349 0.0265 -0.6563 -0.0054 0.0028 0.0188 0.0048 0.0062 0.0084 ( 50.72%) -0.7122* C 6 s( 26.35%)p 2.79( 73.60%)d 0.00( 0.05%) 0.0000 0.5132 -0.0062 0.0024 0.5514 0.0034 0.0536 0.0269 0.6545 0.0052 0.0001 0.0202 -0.0005 0.0074 0.0091 35. (0.01577) BD*( 1) C 1- H 15 ( 37.73%) 0.6142* C 1 s( 22.47%)p 3.45( 77.44%)d 0.00( 0.09%) 0.0000 -0.4739 -0.0096 -0.0023 0.4543 -0.0100 -0.0881 -0.0192 -0.7482 0.0035 0.0012 0.0229 -0.0004 -0.0063 -0.0190 ( 62.27%) -0.7891* H 15 s(100.00%) -1.0000 -0.0034 36. (0.01087) BD*( 1) C 1- H 16 ( 36.91%) 0.6075* C 1 s( 24.14%)p 3.14( 75.78%)d 0.00( 0.08%) 0.0000 -0.4913 -0.0024 -0.0018 -0.5233 0.0144 -0.6915 0.0012 0.0743 -0.0094 -0.0244 0.0022 0.0028 0.0040 0.0147 ( 63.09%) -0.7943* H 16 s(100.00%) -1.0000 -0.0019 37. (0.04063) BD*( 1) C 2- O 3 ( 67.39%) 0.8209* C 2 s( 23.08%)p 3.32( 76.69%)d 0.01( 0.23%) 0.0000 0.4788 -0.0384 0.0016 -0.4730 -0.0104 -0.7309 -0.0620 -0.0656 0.0250 0.0375 0.0043 0.0045 -0.0175 -0.0241 ( 32.61%) -0.5710* O 3 s( 31.41%)p 2.18( 68.42%)d 0.01( 0.17%) 0.0000 0.5604 -0.0085 0.0027 0.4599 0.0106 0.6872 0.0001 -0.0144 0.0096 0.0282 -0.0029 -0.0132 -0.0212 -0.0164 38. (0.12863) BD*( 1) C 2-Cl 13 ( 59.31%) 0.7702* C 2 s( 15.59%)p 5.40( 84.22%)d 0.01( 0.20%) 0.0000 0.3935 0.0322 0.0023 0.5970 0.0073 -0.0678 -0.0068 -0.6930 0.0269 -0.0018 -0.0384 0.0001 0.0178 0.0124 ( 40.69%) -0.6379*Cl 13 s( 13.65%)p 6.30( 86.01%)d 0.03( 0.34%) 0.0000 0.0000 0.3678 -0.0352 -0.0005 0.0000 -0.6519 0.0274 0.0000 0.0076 0.0037 0.0000 0.6582 -0.0317 -0.0009 -0.0504 0.0009 0.0259 0.0146 39. (0.02175) BD*( 1) C 2- H 14 ( 36.78%) 0.6065* C 2 s( 28.09%)p 2.56( 71.81%)d 0.00( 0.11%) 0.0000 -0.5300 -0.0016 -0.0012 -0.4687 0.0088 0.0192 0.0175 -0.7053 0.0131 0.0034 -0.0254 0.0019 -0.0079 -0.0186 ( 63.22%) -0.7951* H 14 s(100.00%) -1.0000 -0.0053 40. (0.02615) BD*( 1) O 3- C 4 ( 31.46%) 0.5609* O 3 s( 27.17%)p 2.68( 72.68%)d 0.01( 0.15%) 0.0000 -0.5212 0.0044 -0.0006 0.5278 0.0062 0.0850 0.0167 0.6639 -0.0022 0.0034 -0.0294 0.0123 -0.0065 -0.0204 ( 68.54%) -0.8279* C 4 s( 18.71%)p 4.33( 81.07%)d 0.01( 0.22%) 0.0000 -0.4317 0.0262 -0.0004 -0.5700 -0.0198 -0.1292 0.0332 -0.6826 -0.0402 -0.0080 -0.0400 -0.0096 -0.0151 -0.0161 41. (0.02155) BD*( 1) C 4- C 5 ( 50.55%) 0.7110* C 4 s( 30.06%)p 2.32( 69.87%)d 0.00( 0.06%) 0.0000 0.5483 -0.0024 -0.0032 -0.5146 -0.0241 0.6570 -0.0104 -0.0403 -0.0053 -0.0199 -0.0005 -0.0018 -0.0065 -0.0132 ( 49.45%) -0.7032* C 5 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.06%) 0.0000 0.5118 -0.0083 -0.0020 0.5327 -0.0066 -0.6700 -0.0191 0.0656 -0.0037 -0.0205 0.0028 -0.0026 -0.0021 -0.0126 42. (0.02447) BD*( 1) C 4- H 11 ( 38.30%) 0.6188* C 4 s( 25.72%)p 2.88( 74.18%)d 0.00( 0.10%) 0.0000 -0.5069 -0.0158 -0.0014 -0.4831 0.0076 0.0882 0.0240 0.7071 -0.0069 0.0026 0.0258 -0.0033 -0.0068 -0.0165 ( 61.70%) -0.7855* H 11 s(100.00%) -1.0000 -0.0058 43. (0.01217) BD*( 1) C 4- H 12 ( 38.06%) 0.6169* C 4 s( 25.49%)p 2.92( 74.41%)d 0.00( 0.10%) 0.0000 -0.5049 0.0022 -0.0014 0.4164 -0.0240 0.7360 -0.0079 -0.1684 0.0013 -0.0212 0.0074 0.0102 0.0136 0.0141 ( 61.94%) -0.7870* H 12 s(100.00%) -1.0000 -0.0018 44. (0.01395) BD*( 1) C 5- C 6 ( 49.76%) 0.7054* C 5 s( 27.14%)p 2.68( 72.81%)d 0.00( 0.05%) 0.0000 0.5209 -0.0051 -0.0025 0.4304 -0.0161 0.7346 0.0137 -0.0517 -0.0136 0.0180 -0.0004 -0.0018 -0.0060 -0.0120 ( 50.24%) -0.7088* C 6 s( 26.67%)p 2.75( 73.28%)d 0.00( 0.05%) 0.0000 0.5164 -0.0065 0.0023 -0.4536 -0.0243 -0.7245 0.0047 0.0368 -0.0115 0.0167 -0.0011 -0.0039 -0.0105 -0.0111 45. (0.01488) BD*( 1) C 5- H 9 ( 38.06%) 0.6169* C 5 s( 23.01%)p 3.34( 76.90%)d 0.00( 0.09%) 0.0000 -0.4796 -0.0083 -0.0021 0.5255 0.0119 -0.0170 0.0021 -0.7015 0.0164 0.0003 0.0240 0.0000 -0.0084 -0.0152 ( 61.94%) -0.7870* H 9 s(100.00%) -1.0000 -0.0035 46. (0.01072) BD*( 1) C 5- H 10 ( 37.65%) 0.6136* C 5 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0026 -0.0018 0.5036 0.0057 0.0989 -0.0033 0.7065 -0.0165 -0.0037 -0.0231 -0.0063 -0.0067 -0.0149 ( 62.35%) -0.7896* H 10 s(100.00%) -1.0000 -0.0017 47. (0.01024) BD*( 1) C 6- H 7 ( 37.61%) 0.6132* C 6 s( 23.75%)p 3.21( 76.17%)d 0.00( 0.08%) 0.0000 -0.4873 -0.0013 0.0017 0.5396 -0.0124 -0.6855 0.0060 -0.0168 0.0141 0.0244 0.0011 -0.0018 0.0059 0.0145 ( 62.39%) -0.7899* H 7 s(100.00%) -1.0000 -0.0014 48. (0.01494) BD*( 1) C 6- H 8 ( 37.52%) 0.6125* C 6 s( 23.18%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 -0.4813 -0.0086 0.0021 -0.4443 0.0131 -0.0268 -0.0186 0.7541 0.0008 -0.0002 0.0231 0.0002 -0.0071 -0.0173 ( 62.48%) -0.7904* H 8 s(100.00%) -1.0000 -0.0034 49. (0.00372) RY ( 1) C 1 s( 0.61%)p99.99( 94.71%)d 7.64( 4.68%) 0.0000 -0.0116 0.0772 0.0047 0.0235 0.7570 0.0178 0.4494 -0.0121 -0.4136 -0.0926 -0.0752 -0.0214 0.0076 0.1790 50. (0.00159) RY ( 2) C 1 s( 0.15%)p99.99( 90.14%)d64.71( 9.71%) 0.0000 -0.0148 0.0349 0.0079 0.0008 0.1399 0.0076 0.4944 0.0033 0.7983 -0.1391 0.1855 -0.1932 0.0732 -0.0251 51. (0.00087) RY ( 3) C 1 s( 21.22%)p 3.16( 67.12%)d 0.55( 11.66%) 0.0000 -0.0045 0.4569 -0.0584 0.0151 -0.5438 -0.0074 0.5139 0.0034 -0.3335 -0.2997 0.0379 -0.1143 -0.0115 -0.1102 52. (0.00059) RY ( 4) C 1 s( 71.94%)p 0.18( 12.76%)d 0.21( 15.31%) 0.0000 0.0046 0.8438 -0.0853 -0.0052 0.1834 -0.0112 -0.2497 -0.0094 0.1771 0.2871 0.0356 0.1043 -0.2263 0.0854 53. (0.00021) RY ( 5) C 1 s( 1.59%)p 2.19( 3.49%)d59.51( 94.91%) 0.0000 -0.0003 0.1249 -0.0185 0.0208 -0.1094 -0.0056 0.0311 -0.0179 0.1456 -0.1111 -0.4863 0.4067 0.5949 0.4255 54. (0.00016) RY ( 6) C 1 s( 1.12%)p 2.74( 3.06%)d85.89( 95.82%) 0.0000 0.0031 -0.0612 0.0860 0.0095 -0.1321 0.0054 -0.1048 -0.0109 0.0438 -0.2225 -0.1142 -0.3958 -0.4167 0.7519 55. (0.00013) RY ( 7) C 1 s( 3.79%)p 5.73( 21.74%)d19.63( 74.46%) 0.0000 -0.0113 -0.1347 0.1402 0.0062 -0.1857 -0.0278 0.4266 -0.0019 0.0126 0.7571 -0.3416 0.0245 -0.2248 0.0597 56. (0.00008) RY ( 8) C 1 s( 0.12%)p31.70( 3.80%)d99.99( 96.08%) 57. (0.00001) RY ( 9) C 1 s( 8.94%)p 0.27( 2.42%)d 9.92( 88.64%) 58. (0.00001) RY (10) C 1 s( 90.55%)p 0.01( 1.02%)d 0.09( 8.43%) 59. (0.00940) RY ( 1) C 2 s( 3.61%)p25.18( 90.96%)d 1.50( 5.43%) 0.0000 0.0334 0.1866 0.0141 -0.0192 0.2724 -0.0708 0.9035 0.0097 -0.1168 -0.1995 -0.0551 0.0057 -0.0939 0.0512 60. (0.00433) RY ( 2) C 2 s( 8.25%)p 9.22( 76.05%)d 1.90( 15.70%) 0.0000 -0.0212 0.2863 -0.0098 -0.0089 0.2473 -0.0012 -0.0474 0.0502 0.8333 0.0442 -0.3719 -0.0859 -0.0392 0.0885 61. (0.00335) RY ( 3) C 2 s( 0.01%)p99.99( 88.87%)d99.99( 11.11%) 0.0000 0.0028 0.0063 0.0085 -0.0084 0.8401 0.0083 -0.2663 -0.0021 -0.3345 0.1930 -0.0416 -0.1854 0.0106 0.1941 62. (0.00281) RY ( 4) C 2 s( 8.40%)p 1.28( 10.75%)d 9.63( 80.85%) 0.0000 0.0108 0.2862 0.0442 -0.0361 -0.2192 -0.0067 0.0703 0.0177 -0.2298 0.2120 -0.4237 -0.3219 0.6931 -0.0102 63. (0.00115) RY ( 5) C 2 s( 1.91%)p 1.02( 1.96%)d50.20( 96.13%) 0.0000 -0.0002 0.1316 -0.0429 -0.0317 0.0771 -0.0159 -0.0511 -0.0083 0.0985 -0.2320 0.3040 0.5207 0.5154 0.5276 64. (0.00067) RY ( 6) C 2 s( 33.45%)p 0.12( 4.11%)d 1.87( 62.44%) 0.0000 0.0000 0.5737 -0.0734 -0.0164 -0.1985 -0.0085 -0.0295 -0.0181 -0.0128 0.1787 0.5046 -0.4261 -0.2362 0.3171 65. (0.00036) RY ( 7) C 2 s( 4.07%)p 0.79( 3.21%)d22.81( 92.73%) 0.0000 0.0003 0.1970 -0.0428 0.0141 0.0936 0.0214 0.1399 0.0026 0.0556 0.7305 0.2077 0.4550 0.0655 -0.3731 66. (0.00016) RY ( 8) C 2 s( 25.33%)p 0.27( 6.83%)d 2.68( 67.83%) 0.0000 -0.0027 0.3894 -0.3189 -0.0002 0.1888 -0.0187 -0.1783 0.0041 -0.0238 -0.4791 0.1882 -0.0282 0.1685 -0.6199 67. (0.00009) RY ( 9) C 2 s( 34.60%)p 0.45( 15.48%)d 1.44( 49.92%) 68. (0.00002) RY (10) C 2 s( 80.28%)p 0.03( 2.46%)d 0.21( 17.26%) 69. (0.00302) RY ( 1) O 3 s( 0.40%)p99.99( 97.74%)d 4.70( 1.86%) 0.0000 -0.0023 0.0626 -0.0065 -0.0003 0.7913 -0.0013 -0.4438 0.0009 -0.3927 0.0414 -0.0532 0.0362 0.0347 0.1075 70. (0.00263) RY ( 2) O 3 s( 22.22%)p 3.14( 69.66%)d 0.37( 8.12%) 0.0000 0.0142 0.4674 0.0596 -0.0003 -0.0360 0.0067 0.5496 -0.0099 -0.6270 -0.1906 -0.1380 -0.1330 -0.0754 0.0493 71. (0.00080) RY ( 3) O 3 s( 73.55%)p 0.32( 23.52%)d 0.04( 2.93%) 0.0000 -0.0025 0.8563 -0.0476 0.0078 -0.0851 -0.0018 -0.3489 -0.0029 0.3258 0.0164 0.0718 -0.0001 -0.1465 -0.0487 72. (0.00041) RY ( 4) O 3 s( 1.83%)p36.29( 66.56%)d17.23( 31.61%) 0.0000 0.0037 0.0955 0.0960 0.0080 0.4704 0.0052 0.4414 0.0063 0.4993 -0.3012 0.2088 -0.1118 0.2817 0.2998 73. (0.00009) RY ( 5) O 3 s( 0.79%)p 0.78( 0.62%)d99.99( 98.59%) 74. (0.00006) RY ( 6) O 3 s( 19.87%)p 0.60( 12.02%)d 3.43( 68.11%) 75. (0.00004) RY ( 7) O 3 s( 10.86%)p 0.16( 1.70%)d 8.05( 87.44%) 76. (0.00002) RY ( 8) O 3 s( 43.28%)p 0.21( 9.20%)d 1.10( 47.52%) 77. (0.00001) RY ( 9) O 3 s( 3.01%)p 5.91( 17.75%)d26.36( 79.24%) 78. (0.00000) RY (10) O 3 s( 24.23%)p 0.07( 1.71%)d 3.06( 74.07%) 79. (0.00386) RY ( 1) C 4 s( 5.17%)p16.67( 86.18%)d 1.67( 8.65%) 0.0000 -0.0211 0.2249 -0.0259 -0.0298 -0.5558 -0.0328 -0.6434 0.0116 0.3700 -0.1851 -0.0163 0.0183 0.1644 0.1569 80. (0.00311) RY ( 2) C 4 s( 4.53%)p18.48( 83.72%)d 2.59( 11.75%) 0.0000 0.0223 0.2048 0.0534 0.0357 -0.5721 -0.0168 0.2505 0.0361 -0.6666 -0.2294 0.0673 -0.2407 0.0489 0.0048 81. (0.00135) RY ( 3) C 4 s( 18.65%)p 0.13( 2.38%)d 4.23( 78.97%) 0.0000 0.0063 0.4315 0.0178 -0.0004 -0.0028 0.0123 0.1481 0.0313 -0.0264 0.1390 -0.3756 0.2949 -0.4365 0.5931 82. (0.00078) RY ( 4) C 4 s( 0.43%)p99.99( 49.80%)d99.99( 49.76%) 0.0000 0.0081 0.0485 -0.0438 0.0259 -0.3623 0.0007 0.4515 0.0224 0.4022 -0.0244 -0.4660 0.1327 -0.0325 -0.5111 83. (0.00037) RY ( 5) C 4 s( 30.55%)p 0.54( 16.55%)d 1.73( 52.90%) 0.0000 -0.0014 0.5364 -0.1331 0.0120 0.0860 0.0117 -0.2983 0.0071 -0.2623 0.4417 0.1015 0.2255 -0.0597 -0.5189 84. (0.00024) RY ( 6) C 4 s( 13.18%)p 0.68( 8.94%)d 5.91( 77.89%) 0.0000 -0.0029 0.3255 -0.1606 0.0166 0.2290 0.0031 -0.0453 0.0042 0.1860 -0.4023 0.0685 -0.5674 -0.5119 -0.1685 85. (0.00014) RY ( 7) C 4 s( 5.98%)p 4.86( 29.07%)d10.87( 64.95%) 0.0000 -0.0051 -0.0626 0.2363 0.0084 0.2696 0.0073 -0.3498 0.0322 -0.3074 -0.2194 -0.7380 -0.1148 0.1681 -0.1236 86. (0.00008) RY ( 8) C 4 s( 24.86%)p 0.69( 17.11%)d 2.34( 58.04%) 87. (0.00001) RY ( 9) C 4 s( 54.53%)p 0.01( 0.34%)d 0.83( 45.13%) 88. (0.00001) RY (10) C 4 s( 42.15%)p 0.15( 6.38%)d 1.22( 51.47%) 89. (0.00353) RY ( 1) C 5 s( 3.50%)p25.58( 89.59%)d 1.97( 6.90%) 0.0000 -0.0117 0.1867 0.0065 -0.0039 -0.1900 -0.0090 -0.0648 -0.0316 -0.9244 -0.0349 -0.2503 -0.0580 0.0247 0.0344 90. (0.00120) RY ( 2) C 5 s( 1.95%)p39.81( 77.56%)d10.52( 20.49%) 0.0000 0.0149 0.1377 -0.0173 0.0123 0.8356 -0.0010 0.2453 -0.0014 -0.1307 0.0444 -0.0832 0.0970 0.4095 0.1374 91. (0.00082) RY ( 3) C 5 s( 0.19%)p99.99( 87.07%)d68.56( 12.74%) 0.0000 -0.0015 0.0431 0.0012 0.0001 -0.1968 -0.0165 0.9119 0.0026 -0.0150 -0.2436 -0.0355 0.1835 -0.1575 -0.0912 92. (0.00035) RY ( 4) C 5 s( 83.03%)p 0.05( 4.27%)d 0.15( 12.70%) 0.0000 -0.0013 0.8971 -0.1600 0.0106 -0.1522 0.0010 -0.0588 0.0091 0.1259 0.0282 0.3049 0.1076 0.1324 -0.0645 93. (0.00017) RY ( 5) C 5 s( 5.70%)p 1.21( 6.91%)d15.34( 87.39%) 0.0000 0.0079 0.1939 -0.1390 -0.0103 0.2376 0.0004 0.0993 -0.0053 0.0509 -0.1156 -0.0998 -0.8360 -0.3556 -0.1592 94. (0.00013) RY ( 6) C 5 s( 4.47%)p 1.82( 8.15%)d19.56( 87.38%) 0.0000 -0.0073 -0.1480 0.1507 0.0119 -0.2242 0.0022 0.1598 0.0127 -0.0734 -0.1109 0.5143 -0.4369 0.4700 0.4305 95. (0.00008) RY ( 7) C 5 s( 0.28%)p25.54( 7.03%)d99.99( 92.69%) 96. (0.00003) RY ( 8) C 5 s( 9.63%)p 1.72( 16.53%)d 7.66( 73.83%) 97. (0.00001) RY ( 9) C 5 s( 6.85%)p 0.19( 1.28%)d13.42( 91.88%) 98. (0.00000) RY (10) C 5 s( 84.44%)p 0.02( 1.86%)d 0.16( 13.70%) 99. (0.00432) RY ( 1) C 6 s( 3.67%)p24.56( 90.02%)d 1.72( 6.32%) 0.0000 -0.0170 0.1906 0.0044 -0.0252 -0.6668 0.0245 0.6069 0.0102 0.2931 0.1654 -0.0845 0.0293 0.0823 0.1449 100. (0.00140) RY ( 2) C 6 s( 0.91%)p84.56( 77.08%)d24.14( 22.01%) 0.0000 0.0158 0.0934 0.0121 -0.0003 -0.1464 -0.0041 -0.5228 0.0115 0.6899 -0.2330 -0.2539 -0.2363 -0.0667 0.2025 101. (0.00080) RY ( 3) C 6 s( 0.02%)p99.99( 92.15%)d99.99( 7.83%) 0.0000 0.0013 0.0117 0.0098 -0.0162 0.6673 -0.0114 0.4926 -0.0074 0.4828 0.0802 -0.1547 -0.1471 0.0364 -0.1580 102. (0.00034) RY ( 4) C 6 s( 78.37%)p 0.02( 1.84%)d 0.25( 19.79%) 0.0000 -0.0001 0.8734 0.1445 0.0088 0.0624 -0.0097 0.0128 0.0016 -0.1191 -0.1779 0.1735 -0.1447 -0.2884 -0.1790 103. (0.00016) RY ( 5) C 6 s( 1.25%)p 1.58( 1.98%)d77.42( 96.77%) 0.0000 0.0013 0.1004 0.0491 -0.0014 -0.0844 -0.0008 -0.0975 -0.0023 -0.0558 -0.0009 0.1000 -0.4536 0.8099 -0.3099 104. (0.00009) RY ( 6) C 6 s( 4.05%)p 1.98( 8.03%)d21.70( 87.92%) 105. (0.00006) RY ( 7) C 6 s( 15.71%)p 0.84( 13.25%)d 4.52( 71.05%) 106. (0.00002) RY ( 8) C 6 s( 4.52%)p 1.95( 8.78%)d19.20( 86.70%) 107. (0.00001) RY ( 9) C 6 s( 11.48%)p 0.26( 2.99%)d 7.45( 85.52%) 108. (0.00000) RY (10) C 6 s( 80.08%)p 0.05( 4.10%)d 0.20( 15.82%) 109. (0.00099) RY ( 1) H 7 s(100.00%) -0.0014 1.0000 110. (0.00182) RY ( 1) H 8 s(100.00%) -0.0034 1.0000 111. (0.00209) RY ( 1) H 9 s(100.00%) -0.0035 1.0000 112. (0.00121) RY ( 1) H 10 s(100.00%) -0.0017 1.0000 113. (0.00230) RY ( 1) H 11 s(100.00%) -0.0058 1.0000 114. (0.00088) RY ( 1) H 12 s(100.00%) -0.0018 1.0000 115. (0.00220) RY ( 1)Cl 13 s( 25.09%)p 2.01( 50.34%)d 0.98( 24.57%) 0.0000 0.0000 0.0151 0.4998 -0.0284 0.0000 -0.0506 -0.4820 0.0000 -0.0038 0.1605 0.0000 0.0542 0.4897 -0.0309 0.4543 0.0300 -0.1829 -0.0637 116. (0.00134) RY ( 2)Cl 13 s( 0.07%)p99.99( 47.42%)d99.99( 52.51%) 0.0000 0.0000 0.0019 0.0271 -0.0030 0.0000 -0.0056 0.3712 0.0000 -0.0007 -0.3595 0.0000 0.0040 0.4550 -0.3074 -0.0274 0.2660 0.2232 -0.5561 117. (0.00077) RY ( 3)Cl 13 s( 0.02%)p99.99( 37.32%)d99.99( 62.67%) 0.0000 0.0000 -0.0006 0.0122 -0.0031 0.0000 0.0029 0.2757 0.0000 0.0038 0.5038 0.0000 -0.0012 0.2083 0.4968 -0.0308 -0.4441 0.2031 -0.3747 118. (0.00009) RY ( 4)Cl 13 s( 19.97%)p 1.71( 34.05%)d 2.30( 45.99%) 119. (0.00003) RY ( 5)Cl 13 s( 18.09%)p 1.26( 22.88%)d 3.26( 59.03%) 120. (0.00002) RY ( 6)Cl 13 s( 0.71%)p12.77( 9.08%)d99.99( 90.20%) 121. (0.00002) RY ( 7)Cl 13 s( 5.67%)p 3.59( 20.35%)d13.04( 73.97%) 122. (0.00001) RY ( 8)Cl 13 s( 28.12%)p 1.10( 30.83%)d 1.46( 41.05%) 123. (0.00000) RY ( 9)Cl 13 s( 3.18%)p14.99( 47.70%)d15.44( 49.12%) 124. (0.00000) RY (10)Cl 13 s( 98.98%)p 0.01( 0.51%)d 0.01( 0.52%) 125. (0.00166) RY ( 1) H 14 s(100.00%) -0.0053 1.0000 126. (0.00198) RY ( 1) H 15 s(100.00%) -0.0034 1.0000 127. (0.00129) RY ( 1) H 16 s(100.00%) -0.0019 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 =============================================================================== 12. LP ( 1) O 3 -- -- 59.0 288.9 -- -- -- -- 13. LP ( 2) O 3 -- -- 51.6 152.0 -- -- -- -- 15. LP ( 2)Cl 13 -- -- 52.5 319.2 -- -- -- -- 16. LP ( 3)Cl 13 -- -- 68.3 67.6 -- -- -- -- 17. BD ( 1) C 1- C 2 84.7 303.0 85.9 304.0 1.6 97.2 122.2 2.0 18. BD ( 1) C 1- C 6 140.0 184.8 140.7 182.7 1.5 40.0 6.9 1.4 21. BD ( 1) C 2- O 3 90.6 237.3 93.3 237.6 2.7 90.5 55.9 1.8 22. BD ( 1) C 2-Cl 13 135.7 359.0 137.7 354.6 3.6 -- -- -- 24. BD ( 1) O 3- C 4 140.3 189.2 -- -- -- 40.1 11.0 1.2 25. BD ( 1) C 4- C 5 94.3 128.8 93.4 129.4 1.1 -- -- -- 26. BD ( 1) C 4- H 11 146.9 348.4 145.7 348.8 1.2 -- -- -- 28. BD ( 1) C 5- C 6 93.0 58.8 94.1 60.1 1.8 87.6 237.2 1.7 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) O 3 33. BD*( 1) C 1- C 2 4.23 0.83 0.053 12. LP ( 1) O 3 39. BD*( 1) C 2- H 14 2.01 0.96 0.039 12. LP ( 1) O 3 41. BD*( 1) C 4- C 5 2.70 0.85 0.043 12. LP ( 1) O 3 43. BD*( 1) C 4- H 12 1.61 0.94 0.035 12. LP ( 1) O 3 59. RY ( 1) C 2 3.37 1.16 0.056 12. LP ( 1) O 3 80. RY ( 2) C 4 1.95 1.24 0.044 13. LP ( 2) O 3 33. BD*( 1) C 1- C 2 3.42 0.68 0.043 13. LP ( 2) O 3 38. BD*( 1) C 2-Cl 13 24.69 0.38 0.086 13. LP ( 2) O 3 41. BD*( 1) C 4- C 5 3.31 0.69 0.043 13. LP ( 2) O 3 42. BD*( 1) C 4- H 11 6.06 0.76 0.061 13. LP ( 2) O 3 62. RY ( 4) C 2 1.98 2.10 0.057 13. LP ( 2) O 3 81. RY ( 3) C 4 1.04 2.19 0.043 14. LP ( 1)Cl 13 61. RY ( 3) C 2 0.89 1.46 0.032 15. LP ( 2)Cl 13 33. BD*( 1) C 1- C 2 2.07 0.65 0.033 15. LP ( 2)Cl 13 35. BD*( 1) C 1- H 15 0.63 0.72 0.019 15. LP ( 2)Cl 13 39. BD*( 1) C 2- H 14 1.45 0.77 0.030 16. LP ( 3)Cl 13 37. BD*( 1) C 2- O 3 6.06 0.62 0.055 16. LP ( 3)Cl 13 59. RY ( 1) C 2 0.72 0.98 0.024 17. BD ( 1) C 1- C 2 36. BD*( 1) C 1- H 16 0.53 1.02 0.021 17. BD ( 1) C 1- C 2 39. BD*( 1) C 2- H 14 0.50 1.04 0.020 17. BD ( 1) C 1- C 2 47. BD*( 1) C 6- H 7 1.42 1.02 0.034 17. BD ( 1) C 1- C 2 69. RY ( 1) O 3 0.69 1.68 0.031 17. BD ( 1) C 1- C 2 99. RY ( 1) C 6 1.05 1.63 0.037 18. BD ( 1) C 1- C 6 36. BD*( 1) C 1- H 16 0.55 0.98 0.021 18. BD ( 1) C 1- C 6 39. BD*( 1) C 2- H 14 1.54 1.00 0.035 18. BD ( 1) C 1- C 6 46. BD*( 1) C 5- H 10 1.70 0.97 0.036 18. BD ( 1) C 1- C 6 60. RY ( 2) C 2 0.54 1.65 0.027 18. BD ( 1) C 1- C 6 89. RY ( 1) C 5 1.03 1.60 0.036 19. BD ( 1) C 1- H 15 38. BD*( 1) C 2-Cl 13 6.07 0.53 0.051 19. BD ( 1) C 1- H 15 48. BD*( 1) C 6- H 8 2.49 0.93 0.043 20. BD ( 1) C 1- H 16 37. BD*( 1) C 2- O 3 4.19 0.81 0.052 20. BD ( 1) C 1- H 16 44. BD*( 1) C 5- C 6 2.62 0.85 0.042 20. BD ( 1) C 1- H 16 100. RY ( 2) C 6 0.55 1.46 0.025 21. BD ( 1) C 2- O 3 36. BD*( 1) C 1- H 16 0.89 1.24 0.030 21. BD ( 1) C 2- O 3 43. BD*( 1) C 4- H 12 0.68 1.25 0.026 21. BD ( 1) C 2- O 3 79. RY ( 1) C 4 1.17 1.90 0.042 22. BD ( 1) C 2-Cl 13 35. BD*( 1) C 1- H 15 2.03 0.96 0.039 22. BD ( 1) C 2-Cl 13 38. BD*( 1) C 2-Cl 13 0.53 0.59 0.016 22. BD ( 1) C 2-Cl 13 49. RY ( 1) C 1 0.52 1.54 0.025 22. BD ( 1) C 2-Cl 13 69. RY ( 1) O 3 0.57 1.65 0.027 23. BD ( 1) C 2- H 14 34. BD*( 1) C 1- C 6 2.67 0.89 0.044 23. BD ( 1) C 2- H 14 40. BD*( 1) O 3- C 4 3.83 0.79 0.049 23. BD ( 1) C 2- H 14 50. RY ( 2) C 1 0.55 1.29 0.024 23. BD ( 1) C 2- H 14 70. RY ( 2) O 3 0.97 1.62 0.035 24. BD ( 1) O 3- C 4 39. BD*( 1) C 2- H 14 1.47 1.19 0.037 24. BD ( 1) O 3- C 4 46. BD*( 1) C 5- H 10 1.11 1.16 0.032 24. BD ( 1) O 3- C 4 59. RY ( 1) C 2 1.34 1.40 0.039 24. BD ( 1) O 3- C 4 60. RY ( 2) C 2 0.84 1.83 0.035 25. BD ( 1) C 4- C 5 47. BD*( 1) C 6- H 7 1.70 0.99 0.037 25. BD ( 1) C 4- C 5 69. RY ( 1) O 3 0.61 1.66 0.028 25. BD ( 1) C 4- C 5 99. RY ( 1) C 6 1.02 1.60 0.036 26. BD ( 1) C 4- H 11 45. BD*( 1) C 5- H 9 2.51 0.93 0.043 26. BD ( 1) C 4- H 11 69. RY ( 1) O 3 0.54 1.61 0.026 26. BD ( 1) C 4- H 11 89. RY ( 1) C 5 0.54 1.56 0.026 27. BD ( 1) C 4- H 12 37. BD*( 1) C 2- O 3 2.80 0.82 0.043 27. BD ( 1) C 4- H 12 44. BD*( 1) C 5- C 6 2.78 0.86 0.044 27. BD ( 1) C 4- H 12 70. RY ( 2) O 3 0.74 1.60 0.031 27. BD ( 1) C 4- H 12 90. RY ( 2) C 5 0.53 1.43 0.025 28. BD ( 1) C 5- C 6 36. BD*( 1) C 1- H 16 1.77 0.97 0.037 28. BD ( 1) C 5- C 6 43. BD*( 1) C 4- H 12 1.64 0.98 0.036 28. BD ( 1) C 5- C 6 49. RY ( 1) C 1 0.91 1.53 0.033 28. BD ( 1) C 5- C 6 79. RY ( 1) C 4 0.91 1.64 0.035 29. BD ( 1) C 5- H 9 42. BD*( 1) C 4- H 11 2.46 0.92 0.042 29. BD ( 1) C 5- H 9 48. BD*( 1) C 6- H 8 2.42 0.92 0.042 30. BD ( 1) C 5- H 10 34. BD*( 1) C 1- C 6 2.73 0.85 0.043 30. BD ( 1) C 5- H 10 40. BD*( 1) O 3- C 4 4.59 0.75 0.052 31. BD ( 1) C 6- H 7 33. BD*( 1) C 1- C 2 3.15 0.83 0.046 31. BD ( 1) C 6- H 7 41. BD*( 1) C 4- C 5 2.74 0.85 0.043 32. BD ( 1) C 6- H 8 35. BD*( 1) C 1- H 15 2.53 0.90 0.043 32. BD ( 1) C 6- H 8 45. BD*( 1) C 5- H 9 2.51 0.91 0.043 32. BD ( 1) C 6- H 8 49. RY ( 1) C 1 0.60 1.48 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9OCl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20077 2. CR ( 1) C 2 2.00000 -10.29690 3. CR ( 1) O 3 2.00000 -19.17560 4. CR ( 1) C 4 2.00000 -10.24080 5. CR ( 1) C 5 2.00000 -10.19516 6. CR ( 1) C 6 2.00000 -10.19495 7. CR ( 1)Cl 13 2.00000 -101.35184 8. CR ( 2)Cl 13 2.00000 -9.59345 9. CR ( 3)Cl 13 1.99999 -7.18999 10. CR ( 4)Cl 13 2.00000 -7.18566 11. CR ( 5)Cl 13 1.99999 -7.18989 12. LP ( 1) O 3 1.96059 -0.47471 33(v),59(v),41(v),39(v) 80(v),43(v) 13. LP ( 2) O 3 1.86054 -0.31572 38(v),42(v),33(v),41(v) 62(v),81(v) 14. LP ( 1)Cl 13 1.99652 -0.67738 61(v) 15. LP ( 2)Cl 13 1.98162 -0.29170 33(v),39(v),35(r) 16. LP ( 3)Cl 13 1.96684 -0.29015 37(v),59(v) 17. BD ( 1) C 1- C 2 1.98909 -0.56407 47(v),99(v),69(v),36(g) 39(g) 18. BD ( 1) C 1- C 6 1.98423 -0.52134 46(v),39(v),89(v),36(g) 60(v) 19. BD ( 1) C 1- H 15 1.96801 -0.47363 38(v),48(v) 20. BD ( 1) C 1- H 16 1.97879 -0.47675 37(v),44(v),100(v) 21. BD ( 1) C 2- O 3 1.99173 -0.78272 79(v),36(v),43(v) 22. BD ( 1) C 2-Cl 13 1.98810 -0.52830 35(v),69(v),38(g),49(v) 23. BD ( 1) C 2- H 14 1.98077 -0.51697 40(v),34(v),70(v),50(v) 24. BD ( 1) O 3- C 4 1.98873 -0.70726 39(v),59(v),46(v),60(v) 25. BD ( 1) C 4- C 5 1.99019 -0.53830 47(v),99(v),69(v) 26. BD ( 1) C 4- H 11 1.98773 -0.48790 45(v),89(v),69(v) 27. BD ( 1) C 4- H 12 1.98415 -0.49029 37(v),44(v),70(v),90(v) 28. BD ( 1) C 5- C 6 1.98387 -0.51721 36(v),43(v),79(v),49(v) 29. BD ( 1) C 5- H 9 1.98239 -0.46998 42(v),48(v) 30. BD ( 1) C 5- H 10 1.97705 -0.47309 40(v),34(v) 31. BD ( 1) C 6- H 7 1.98184 -0.46936 33(v),41(v) 32. BD ( 1) C 6- H 8 1.98206 -0.46572 35(v),45(v),49(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.03580 0.36023 34. BD*( 1) C 1- C 6 0.01370 0.37454 35. BD*( 1) C 1- H 15 0.01577 0.43281 36. BD*( 1) C 1- H 16 0.01087 0.45666 37. BD*( 1) C 2- O 3 0.04063 0.33122 38. BD*( 1) C 2-Cl 13 0.12863 0.05998 39. BD*( 1) C 2- H 14 0.02175 0.48045 40. BD*( 1) O 3- C 4 0.02615 0.27540 41. BD*( 1) C 4- C 5 0.02155 0.37816 42. BD*( 1) C 4- H 11 0.02447 0.44731 43. BD*( 1) C 4- H 12 0.01217 0.46266 44. BD*( 1) C 5- C 6 0.01395 0.37450 45. BD*( 1) C 5- H 9 0.01488 0.44295 46. BD*( 1) C 5- H 10 0.01072 0.44854 47. BD*( 1) C 6- H 7 0.01024 0.45622 48. BD*( 1) C 6- H 8 0.01494 0.45426 49. RY ( 1) C 1 0.00372 1.00941 50. RY ( 2) C 1 0.00159 0.77797 51. RY ( 3) C 1 0.00087 1.05188 52. RY ( 4) C 1 0.00059 1.53971 53. RY ( 5) C 1 0.00021 2.01591 54. RY ( 6) C 1 0.00016 1.90314 55. RY ( 7) C 1 0.00013 1.83855 56. RY ( 8) C 1 0.00008 2.13448 57. RY ( 9) C 1 0.00001 2.09460 58. RY (10) C 1 0.00001 3.81046 59. RY ( 1) C 2 0.00940 0.68969 60. RY ( 2) C 2 0.00433 1.12678 61. RY ( 3) C 2 0.00335 0.78399 62. RY ( 4) C 2 0.00281 1.78147 63. RY ( 5) C 2 0.00115 2.11504 64. RY ( 6) C 2 0.00067 1.73634 65. RY ( 7) C 2 0.00036 2.11579 66. RY ( 8) C 2 0.00016 2.15032 67. RY ( 9) C 2 0.00009 1.74478 68. RY (10) C 2 0.00002 3.78795 69. RY ( 1) O 3 0.00302 1.11950 70. RY ( 2) O 3 0.00263 1.10745 71. RY ( 3) O 3 0.00080 1.82367 72. RY ( 4) O 3 0.00041 2.00890 73. RY ( 5) O 3 0.00009 2.02450 74. RY ( 6) O 3 0.00006 2.36530 75. RY ( 7) O 3 0.00004 2.21332 76. RY ( 8) O 3 0.00002 2.75611 77. RY ( 9) O 3 0.00001 2.00433 78. RY (10) O 3 0.00000 2.42960 79. RY ( 1) C 4 0.00386 1.12224 80. RY ( 2) C 4 0.00311 0.76527 81. RY ( 3) C 4 0.00135 1.87446 82. RY ( 4) C 4 0.00078 1.38342 83. RY ( 5) C 4 0.00037 1.70311 84. RY ( 6) C 4 0.00024 1.97843 85. RY ( 7) C 4 0.00014 1.79503 86. RY ( 8) C 4 0.00008 1.64212 87. RY ( 9) C 4 0.00001 3.25195 88. RY (10) C 4 0.00001 2.65321 89. RY ( 1) C 5 0.00353 1.07417 90. RY ( 2) C 5 0.00120 0.94431 91. RY ( 3) C 5 0.00082 0.81400 92. RY ( 4) C 5 0.00035 1.73729 93. RY ( 5) C 5 0.00017 1.90963 94. RY ( 6) C 5 0.00013 1.98972 95. RY ( 7) C 5 0.00008 2.10171 96. RY ( 8) C 5 0.00003 1.91764 97. RY ( 9) C 5 0.00001 1.96211 98. RY (10) C 5 0.00000 3.76039 99. RY ( 1) C 6 0.00432 1.06372 100. RY ( 2) C 6 0.00140 0.97979 101. RY ( 3) C 6 0.00080 0.75253 102. RY ( 4) C 6 0.00034 1.76647 103. RY ( 5) C 6 0.00016 1.86887 104. RY ( 6) C 6 0.00009 2.14367 105. RY ( 7) C 6 0.00006 2.25367 106. RY ( 8) C 6 0.00002 1.94418 107. RY ( 9) C 6 0.00001 1.85301 108. RY (10) C 6 0.00000 3.63411 109. RY ( 1) H 7 0.00099 0.64424 110. RY ( 1) H 8 0.00182 0.67429 111. RY ( 1) H 9 0.00209 0.65991 112. RY ( 1) H 10 0.00121 0.64421 113. RY ( 1) H 11 0.00230 0.66440 114. RY ( 1) H 12 0.00088 0.61058 115. RY ( 1)Cl 13 0.00220 0.57950 116. RY ( 2)Cl 13 0.00134 0.71039 117. RY ( 3)Cl 13 0.00077 0.76219 118. RY ( 4)Cl 13 0.00009 0.89161 119. RY ( 5)Cl 13 0.00003 0.74559 120. RY ( 6)Cl 13 0.00002 1.00808 121. RY ( 7)Cl 13 0.00002 0.85581 122. RY ( 8)Cl 13 0.00001 0.85035 123. RY ( 9)Cl 13 0.00000 0.86813 124. RY (10)Cl 13 0.00000 4.24193 125. RY ( 1) H 14 0.00166 0.56843 126. RY ( 1) H 15 0.00198 0.66451 127. RY ( 1) H 16 0.00129 0.64452 ------------------------------- Total Lewis 63.50481 ( 99.2263%) Valence non-Lewis 0.41623 ( 0.6504%) Rydberg non-Lewis 0.07896 ( 0.1234%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 13 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2540333 words of 99939190 available 35 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 35 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 8.87 kcal/mol for reference 2 Delocalization list threshold set to 7.22 kcal/mol for reference 3 Reference 1: rho*=0.49519, f(w)=0.90163 converged after 48 iterations Reference 2: rho*=1.12997, f(w)=0.89149 converged after 16 iterations Reference 3: rho*=1.11232, f(w)=0.87918 converged after 16 iterations Multi-ref( 3): D(W)=0.03518, F(W)=0.00028 converged after 235 iterations 2 reference structures have low weight (<35.0% of 75.6%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.49519 0.01999 0.90163 0.93204 0.93204 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. Cl 0 1 0 0 0 0 0 0 0 0 0 0 3 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 77.63 2 5.52 C 2- O 3, ( C 2-Cl 13), ( O 3), Cl 13 3 1.51 ( C 2- O 3), C 2-Cl 13, O 3, (Cl 13) 4 1.08 C 1- C 2, ( C 1- H 15), ( C 2-Cl 13), Cl 13 5 0.91 O 3- C 4, ( C 4- H 11), ( O 3), H 11 6 (2) 0.88 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 7 (2) 0.76 O 3- C 4, ( C 4- C 5), ( O 3), C 5 8 0.74 ( O 3- C 4), C 4- C 5, ( C 5- H 10), O 3 9 0.61 C 1- C 6, ( C 1- H 16), ( C 5- C 6), H 16 10 0.60 C 2- O 3, ( C 2- H 14), ( O 3- C 4), C 4 11 0.54 O 3- C 4, ( C 4- H 12), ( O 3), H 12 12 0.54 ( C 1- C 2), C 2-Cl 13, C 1, (Cl 13) 13 0.51 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 9 14 0.50 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 15 0.46 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 15 16 0.45 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 17 0.43 C 1- C 2, ( C 1- H 15), ( C 2-Cl 13), H 15 18 0.43 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 8 19 0.41 C 1- C 2, ( C 1- H 16), ( C 2- O 3), O 3 20 0.40 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 11 21 0.39 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 22 0.38 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 23 0.38 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 24 0.37 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 25 0.37 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 26 0.35 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 27 0.33 C 1- C 2, ( C 1- C 6), ( C 2- H 14), C 6 28 0.33 C 1- C 2, ( C 1- C 6), ( C 2- H 14), H 14 29 0.32 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 30 0.32 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 31 0.31 C 2- O 3, ( C 2- H 14), ( O 3), H 14 32 0.31 C 2-Cl 13, ( C 2- H 14), (Cl 13), H 14 33 0.29 ( C 2- O 3), O 3- C 4, ( C 4- H 12), C 2 34 0.26 ( O 3- C 4), C 4- C 5, ( C 5- H 10), H 10 35 0.22 C 2- O 3, ( C 2- H 14), ( O 3- C 4), H 14 36 0.15 C 4- C 5, ( C 4- H 12), ( C 5- C 6), H 12 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0180 1.0035 0.0000 0.0000 0.0000 1.0140 0.0000 0.0000 0.0000 c --- 0.9706 0.0000 0.0000 0.0000 0.9719 0.0000 0.0000 0.0000 i --- 0.0329 0.0000 0.0000 0.0000 0.0422 0.0000 0.0000 0.0000 2. C t 1.0035 0.0074 1.0534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9706 --- 0.6407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0329 --- 0.4127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0534 1.9372 1.0069 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6407 --- 0.6179 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4127 --- 0.3890 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0069 0.0098 1.0095 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6179 --- 0.9747 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3890 --- 0.0348 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0095 0.0126 1.0056 0.0000 0.0000 0.9837 c 0.0000 0.0000 0.0000 0.9747 --- 0.9793 0.0000 0.0000 0.7487 i 0.0000 0.0000 0.0000 0.0348 --- 0.0262 0.0000 0.0000 0.2350 6. C t 1.0140 0.0000 0.0000 0.0000 1.0056 0.0069 0.9848 0.9839 0.0000 c 0.9719 0.0000 0.0000 0.0000 0.9793 --- 0.7407 0.7383 0.0000 i 0.0422 0.0000 0.0000 0.0000 0.0262 --- 0.2441 0.2456 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9848 0.0069 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7407 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2441 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 0.0082 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7383 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2456 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9837 0.0000 0.0000 0.0000 0.0084 c 0.0000 0.0000 0.0000 0.0000 0.7487 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9826 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7399 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2427 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7519 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9867 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2357 0.0000 0.0000 0.0000 0.0000 0.0000 13. Cl t 0.0000 0.9531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9759 0.9849 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7363 0.7271 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2396 0.2578 2. C t 0.0000 0.0000 0.0000 0.9531 0.9789 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7567 0.7201 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1964 0.2588 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9817 0.9867 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7519 0.7510 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2298 0.2357 0.0000 0.0000 0.0000 0.0000 5. C t 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. Cl t 0.0000 0.0000 0.0000 3.0425 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9783 3.4058 0.5725 2. C 3.9889 3.0881 0.9008 3. O 2.0602 1.2586 0.8017 4. C 3.9848 3.0956 0.8892 5. C 3.9813 3.4426 0.5387 6. C 3.9884 3.4303 0.5581 7. H 0.9848 0.7407 0.2441 8. H 0.9839 0.7383 0.2456 9. H 0.9837 0.7487 0.2350 10. H 0.9826 0.7399 0.2427 11. H 0.9817 0.7519 0.2298 12. H 0.9867 0.7510 0.2357 13. Cl 0.9531 0.7567 0.1964 14. H 0.9789 0.7201 0.2588 15. H 0.9759 0.7363 0.2396 16. H 0.9849 0.7271 0.2578 $NRTSTR STR ! Wgt = 77.63% LONE 3 2 13 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 2709148 words Maximum scratch memory used by G09NBO was 90796 words Read Unf file /scratch/webmo-13362/152943/Gau-1589.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H9OCl ax C1 NAtoms= 16 NBasis= 127 NBsUse= 127 ICharg= 0 Multip= 1 NE= 64 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= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -731.374863741 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C5H9Cl1O1\BESSELMAN\05-Sep-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C5H9OCl ax C1\\0,1\C\C,1,1.527577494\O,2,1.374328729,1,114.2058313\ C,3,1.440470273,2,115.747431,1,51.95651656,0\C,4,1.526697449,3,111.908 9441,2,-55.10553838,0\C,1,1.533837914,2,111.9219393,3,-49.29274625,0\H ,6,1.095964573,1,109.9541875,2,171.8646522,0\H,6,1.096721606,1,109.453 0697,2,-70.75969851,0\H,5,1.098188432,6,109.9413998,1,67.31046617,0\H, 5,1.097021611,6,111.093447,1,-174.1393803,0\H,4,1.097697776,3,108.5084 444,2,67.59986962,0\H,4,1.092594426,3,104.6299166,2,-176.6687757,0\Cl, 2,1.892541773,1,108.8168491,6,75.35562726,0\H,2,1.089401561,1,112.7352 14,6,-171.5199038,0\H,1,1.099709626,2,105.9599241,3,70.04130598,0\H,1, 1.093649469,2,109.6998684,3,-174.2045258,0\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-731.3748637\RMSD=4.021e-09\Dipole=0.668187,-0.3100872,-0. 8687803\Quadrupole=0.2620256,0.7036238,-0.9656494,2.6775327,0.967473,0 .1472742\PG=C01 [X(C5H9Cl1O1)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 1 minutes 18.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:58:25 2017.