Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152944/Gau-1772.inp" -scrdir="/scratch/webmo-13362/152944/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1773. 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; ------------ C5H9OF 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 F 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 1.52569 B2 1.38808 B3 1.43909 B4 1.52771 B5 1.53524 B6 1.09596 B7 1.09721 B8 1.0983 B9 1.09734 B10 1.0978 B11 1.09305 B12 1.40346 B13 1.09439 B14 1.09768 B15 1.09559 A1 113.44944 A2 114.22471 A3 111.7577 A4 110.63488 A5 110.39628 A6 109.06717 A7 109.80302 A8 111.12182 A9 109.01405 A10 104.96764 A11 107.7295 A12 112.82469 A13 107.68871 A14 109.01151 D1 55.87737 D2 -56.78041 D3 -53.18873 D4 174.1959 D5 -68.38939 D6 66.9935 D7 -174.48853 D8 65.86855 D9 -178.20866 D10 68.53759 D11 -173.64225 D12 67.31985 D13 -176.23819 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 1.525691 3 8 0 1.273440 0.000000 2.078063 4 6 0 2.108118 1.086432 1.637645 5 6 0 2.248468 1.112126 0.116617 6 6 0 0.860871 1.150278 -0.541036 7 1 0 0.942418 1.085865 -1.632055 8 1 0 0.370621 2.104271 -0.309926 9 1 0 2.789922 0.213709 -0.208864 10 1 0 2.850422 1.980529 -0.179507 11 1 0 1.687391 2.031927 2.003965 12 1 0 3.069075 0.922529 2.132073 13 9 0 -0.702975 1.137044 1.953078 14 1 0 -0.511248 -0.869539 1.950220 15 1 0 0.403238 -0.964911 -0.333524 16 1 0 -1.033598 0.067960 -0.356898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525691 0.000000 3 O 2.437210 1.388080 0.000000 4 C 2.882079 2.374243 1.439094 0.000000 5 C 2.511181 2.877137 2.456577 1.527705 0.000000 6 C 1.535238 2.517061 2.890160 2.511245 1.536030 7 H 2.175054 3.469671 3.879904 3.471282 2.182730 8 H 2.159021 2.816879 3.308403 2.801415 2.166241 9 H 2.805880 3.292114 2.752349 2.153160 1.098301 10 H 3.475576 3.867183 3.392048 2.156958 1.097344 11 H 3.315402 2.684169 2.074988 1.097799 2.173229 12 H 3.849157 3.261591 2.019475 1.093051 2.184354 13 F 2.366761 1.403461 2.283573 2.829188 3.476236 14 H 2.195639 1.094394 1.989360 3.283993 3.860716 15 H 1.097676 2.133151 2.739353 3.316645 2.814531 16 H 1.095591 2.148740 3.355008 3.858221 3.476558 6 7 8 9 10 6 C 0.000000 7 H 1.095958 0.000000 8 H 1.097205 1.764122 0.000000 9 H 2.169963 2.489859 3.072044 0.000000 10 H 2.185941 2.559453 2.486310 1.768100 0.000000 11 H 2.817351 3.830230 2.663308 3.068893 2.474436 12 H 3.474700 4.326431 3.826425 2.461775 2.551583 13 F 2.943873 3.945011 2.685018 4.210329 4.229186 14 H 3.488370 4.332372 3.837903 4.090574 4.894840 15 H 2.174054 2.486480 3.069446 2.664760 3.832499 16 H 2.189596 2.562577 2.473985 3.829160 4.333013 11 12 13 14 15 11 H 0.000000 12 H 1.776577 0.000000 13 F 2.552891 3.782382 0.000000 14 H 3.640798 4.007903 2.015724 0.000000 15 H 4.011726 4.092466 3.297040 2.461883 0.000000 16 H 4.103002 4.874134 2.566757 2.544513 1.769708 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] 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 -0.310854 1.272106 -0.553006 2 6 0 -1.117611 -0.015563 -0.415948 3 8 0 -0.368594 -1.162941 -0.637897 4 6 0 0.794432 -1.280437 0.201481 5 6 0 1.719325 -0.072789 0.059908 6 6 0 0.941350 1.223009 0.333860 7 1 0 1.570242 2.102732 0.155795 8 1 0 0.635889 1.252683 1.387270 9 1 0 2.129224 -0.052389 -0.958832 10 1 0 2.566069 -0.179006 0.749767 11 1 0 0.472374 -1.401734 1.243944 12 1 0 1.281240 -2.205313 -0.118488 13 9 0 -1.659030 -0.044954 0.878542 14 1 0 -1.958355 -0.066194 -1.114721 15 1 0 -0.024864 1.375842 -1.607682 16 1 0 -0.951653 2.123538 -0.298530 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7288171 2.7731239 2.0798573 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 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.6052401748 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= 123 RedAO= T EigKep= 2.56D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=30101353. 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) = -371.015318101 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0086 ********************************************************************** 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) 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 -- -24.66678 -19.15633 -10.30157 -10.23229 -10.18940 Alpha occ. eigenvalues -- -10.18852 -10.18837 -1.17822 -1.03845 -0.80325 Alpha occ. eigenvalues -- -0.76526 -0.64985 -0.64234 -0.56139 -0.52020 Alpha occ. eigenvalues -- -0.50032 -0.47264 -0.45978 -0.43496 -0.41858 Alpha occ. eigenvalues -- -0.38758 -0.38276 -0.37415 -0.35423 -0.33495 Alpha occ. eigenvalues -- -0.32855 -0.30290 -0.26680 Alpha virt. eigenvalues -- 0.08541 0.11790 0.12484 0.13546 0.14600 Alpha virt. eigenvalues -- 0.15145 0.16465 0.16936 0.17925 0.18723 Alpha virt. eigenvalues -- 0.19772 0.22853 0.24378 0.25942 0.26246 Alpha virt. eigenvalues -- 0.29688 0.50563 0.51786 0.53101 0.54106 Alpha virt. eigenvalues -- 0.55965 0.57497 0.58262 0.60905 0.63510 Alpha virt. eigenvalues -- 0.65571 0.70906 0.71677 0.79735 0.80750 Alpha virt. eigenvalues -- 0.84000 0.84482 0.86123 0.87330 0.88212 Alpha virt. eigenvalues -- 0.90081 0.93911 0.94481 0.95778 0.97381 Alpha virt. eigenvalues -- 0.99379 1.06441 1.12842 1.18531 1.23111 Alpha virt. eigenvalues -- 1.30523 1.31418 1.35287 1.38742 1.40328 Alpha virt. eigenvalues -- 1.42761 1.49833 1.55376 1.58289 1.66969 Alpha virt. eigenvalues -- 1.69724 1.71895 1.76405 1.81725 1.83334 Alpha virt. eigenvalues -- 1.85613 1.90864 1.93749 1.96130 1.96625 Alpha virt. eigenvalues -- 1.99399 2.00483 2.03109 2.10010 2.12779 Alpha virt. eigenvalues -- 2.19584 2.22145 2.24315 2.29457 2.33474 Alpha virt. eigenvalues -- 2.36092 2.38007 2.42412 2.44342 2.53129 Alpha virt. eigenvalues -- 2.58327 2.62878 2.67211 2.73663 2.77611 Alpha virt. eigenvalues -- 2.84614 2.93436 3.10555 3.97905 4.16205 Alpha virt. eigenvalues -- 4.18968 4.34298 4.48955 4.55845 4.70924 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.66678 -19.15633 -10.30157 -10.23229 -10.18940 1 1 C 1S 0.00003 0.00002 0.00079 0.00005 0.11851 2 2S 0.00023 0.00016 -0.00066 0.00028 0.00583 3 2PX 0.00004 -0.00002 -0.00010 0.00009 0.00001 4 2PY 0.00001 -0.00004 -0.00001 0.00015 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0.00000 -0.00883 86 4YY 0.00002 -0.00001 -0.00003 -0.00001 -0.00881 87 4ZZ 0.00001 -0.00001 -0.00014 -0.00007 -0.00874 88 4XY 0.00002 0.00002 0.00003 0.00002 0.00010 89 4XZ -0.00001 0.00000 0.00002 0.00000 -0.00010 90 4YZ 0.00000 0.00002 -0.00002 0.00000 -0.00007 91 7 H 1S -0.00002 0.00002 -0.00001 -0.00004 -0.00002 92 2S -0.00014 0.00011 0.00055 0.00018 0.00229 93 8 H 1S 0.00008 -0.00008 -0.00010 -0.00003 0.00011 94 2S -0.00019 -0.00015 -0.00031 -0.00022 0.00299 95 9 H 1S -0.00004 0.00001 0.00010 -0.00029 -0.00022 96 2S 0.00003 -0.00011 -0.00024 0.00012 0.00024 97 10 H 1S -0.00002 0.00005 0.00008 -0.00018 -0.00015 98 2S 0.00005 -0.00007 0.00006 0.00011 0.00022 99 11 H 1S 0.00013 0.00005 -0.00036 0.00016 -0.00010 100 2S -0.00021 0.00000 -0.00050 0.00300 -0.00036 101 12 H 1S -0.00002 0.00012 0.00011 -0.00008 -0.00003 102 2S -0.00015 0.00012 0.00087 0.00215 0.00037 103 13 F 1S 0.99302 0.00000 -0.00030 0.00009 0.00007 104 2S 0.01982 0.00005 -0.00141 0.00053 0.00042 105 2PX 0.00026 0.00000 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3S 0.44105 -0.08910 0.66334 -1.30962 -0.15470 109 3PX 0.07543 -0.06906 0.08944 -0.55776 -0.15370 110 3PY -0.13473 -0.16301 -0.09060 -0.06614 0.03601 111 3PZ -0.05007 -0.03272 -0.19646 0.10671 -0.16310 112 4XX 0.01304 0.00256 -0.11219 -0.31916 -0.19665 113 4YY -0.00199 -0.12549 -0.08291 0.07208 -0.02340 114 4ZZ -0.08115 0.08835 0.11129 0.54739 0.30418 115 4XY -0.09691 -0.09352 -0.04601 -0.07654 0.03201 116 4XZ 0.13521 -0.14095 0.28415 0.29852 -0.00751 117 4YZ 0.21388 0.29994 0.11535 0.08220 -0.04854 118 14 H 1S -0.06063 0.06047 0.10780 -0.06409 -0.03163 119 2S -0.04915 0.02840 -0.09171 0.65577 0.30412 120 15 H 1S 0.07464 0.05360 0.08754 0.17515 0.13879 121 2S -0.02456 -0.02413 0.02776 -0.05674 -0.01402 122 16 H 1S -0.37749 -0.07016 -0.08597 -0.03575 -0.02556 123 2S 0.08618 -0.01408 0.02479 -0.11781 -0.00135 111 112 113 114 115 V V V V V Eigenvalues -- 2.67211 2.73663 2.77611 2.84614 2.93436 1 1 C 1S 0.00624 0.04607 0.05058 -0.00472 0.00423 2 2S 0.12390 0.07878 0.05461 -0.03247 -0.01468 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4XZ -0.06158 0.06977 -0.04360 0.03428 -0.09338 60 4YZ 0.04098 0.03524 -0.02309 0.03670 -0.00283 61 5 C 1S -0.00144 -0.06837 -0.15258 0.28048 -0.10882 62 2S -0.28876 0.64285 0.87539 -1.45258 0.55704 63 2PX 0.01062 -0.06506 0.00800 -0.00915 0.03700 64 2PY 0.00631 -0.07211 0.05117 0.00196 -0.07188 65 2PZ 0.00602 -0.01919 -0.00180 -0.02746 -0.00475 66 3S 0.89754 -0.09671 0.42761 -1.30561 0.44892 67 3PX -0.41450 0.25301 0.01328 0.04515 -0.01965 68 3PY 0.07685 0.05107 -0.11592 0.00509 0.29800 69 3PZ -0.04174 -0.04966 0.11379 0.12781 0.00357 70 4XX 0.12638 -0.34399 -0.56286 0.99420 -0.37869 71 4YY -0.07615 -0.25780 -0.50398 0.95216 -0.41042 72 4ZZ 0.10150 -0.30109 -0.61280 1.06559 -0.42713 73 4XY -0.05299 0.05523 -0.06522 -0.02316 0.15205 74 4XZ -0.01673 -0.03125 -0.03858 0.00781 0.00630 75 4YZ 0.02402 0.01913 0.01637 -0.00504 -0.05148 76 6 C 1S 0.02358 -0.01108 -0.26912 0.15703 0.24714 77 2S 0.17485 -0.19671 1.50014 -0.99748 -1.30517 78 2PX -0.05346 0.02466 -0.01932 -0.04835 0.00479 79 2PY 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0.00057 0.00000 -0.00001 -0.00001 0.00000 122 16 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000 123 2S 0.00026 -0.00003 0.00005 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00097 117 4YZ 0.00000 0.00075 118 14 H 1S 0.00001 0.00000 0.22709 119 2S 0.00004 0.00000 0.11808 0.16391 120 15 H 1S 0.00000 0.00000 -0.00001 -0.00032 0.21445 121 2S 0.00000 0.00000 -0.00023 0.00031 0.11242 122 16 H 1S 0.00000 0.00000 0.00000 -0.00020 -0.00046 123 2S -0.00001 0.00000 -0.00033 -0.00093 -0.00658 121 122 123 121 2S 0.16397 122 16 H 1S -0.00711 0.21443 123 2S -0.01742 0.10865 0.14954 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.68244 3 2PX 0.70726 4 2PY 0.70471 5 2PZ 0.71371 6 3S 0.59240 7 3PX 0.28171 8 3PY 0.28809 9 3PZ 0.31109 10 4XX -0.00313 11 4YY 0.00130 12 4ZZ 0.00662 13 4XY 0.01235 14 4XZ 0.00667 15 4YZ 0.00256 16 2 C 1S 1.99235 17 2S 0.71576 18 2PX 0.70102 19 2PY 0.67498 20 2PZ 0.55962 21 3S 0.38827 22 3PX 0.19734 23 3PY 0.14663 24 3PZ 0.14460 25 4XX 0.00266 26 4YY 0.00693 27 4ZZ 0.00440 28 4XY 0.02050 29 4XZ 0.02573 30 4YZ 0.01480 31 3 O 1S 1.99233 32 2S 0.89661 33 2PX 0.91606 34 2PY 0.97036 35 2PZ 1.03533 36 3S 0.98412 37 3PX 0.49041 38 3PY 0.54639 39 3PZ 0.62384 40 4XX 0.00477 41 4YY -0.00053 42 4ZZ -0.00828 43 4XY 0.00615 44 4XZ 0.00657 45 4YZ 0.00450 46 4 C 1S 1.99214 47 2S 0.69288 48 2PX 0.61667 49 2PY 0.73922 50 2PZ 0.69201 51 3S 0.53763 52 3PX 0.18380 53 3PY 0.27679 54 3PZ 0.26306 55 4XX 0.00054 56 4YY 0.00434 57 4ZZ 0.00876 58 4XY 0.01391 59 4XZ 0.01584 60 4YZ 0.00519 61 5 C 1S 1.99213 62 2S 0.67983 63 2PX 0.70332 64 2PY 0.69230 65 2PZ 0.71835 66 3S 0.59340 67 3PX 0.28741 68 3PY 0.25271 69 3PZ 0.33476 70 4XX 0.00024 71 4YY -0.00467 72 4ZZ 0.00675 73 4XY 0.00917 74 4XZ 0.01074 75 4YZ 0.00350 76 6 C 1S 1.99215 77 2S 0.67857 78 2PX 0.69389 79 2PY 0.70263 80 2PZ 0.71164 81 3S 0.60060 82 3PX 0.27368 83 3PY 0.28655 84 3PZ 0.31278 85 4XX -0.00377 86 4YY 0.00223 87 4ZZ 0.00587 88 4XY 0.01147 89 4XZ 0.00760 90 4YZ 0.00277 91 7 H 1S 0.53067 92 2S 0.32790 93 8 H 1S 0.52898 94 2S 0.31965 95 9 H 1S 0.52959 96 2S 0.32758 97 10 H 1S 0.52912 98 2S 0.33172 99 11 H 1S 0.53426 100 2S 0.31831 101 12 H 1S 0.53627 102 2S 0.31402 103 13 F 1S 1.99332 104 2S 0.93847 105 2PX 1.14845 106 2PY 1.18650 107 2PZ 0.97206 108 3S 1.00236 109 3PX 0.72067 110 3PY 0.73675 111 3PZ 0.58693 112 4XX 0.00776 113 4YY 0.00344 114 4ZZ 0.02635 115 4XY 0.00066 116 4XZ 0.00477 117 4YZ 0.00254 118 14 H 1S 0.54586 119 2S 0.32267 120 15 H 1S 0.52897 121 2S 0.32814 122 16 H 1S 0.52895 123 2S 0.32082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207719 0.330737 -0.039711 -0.028821 -0.031634 0.347031 2 C 0.330737 4.490626 0.269461 -0.019088 -0.018579 -0.017224 3 O -0.039711 0.269461 8.218734 0.234842 -0.039326 -0.014030 4 C -0.028821 -0.019088 0.234842 4.840536 0.355501 -0.036275 5 C -0.031634 -0.018579 -0.039326 0.355501 5.082063 0.370526 6 C 0.347031 -0.017224 -0.014030 -0.036275 0.370526 5.016326 7 H -0.033863 0.003861 -0.000098 0.004436 -0.033393 0.377613 8 H -0.040617 -0.006039 -0.000311 -0.002347 -0.041275 0.375845 9 H -0.002210 -0.001409 0.001663 -0.037229 0.369446 -0.043241 10 H 0.004906 0.000241 0.003011 -0.027213 0.355745 -0.032635 11 H -0.000080 -0.006990 -0.039159 0.367073 -0.049810 -0.007105 12 H -0.000137 0.004627 -0.034758 0.382330 -0.036348 0.004746 13 F -0.043592 0.231731 -0.045319 0.002157 -0.002849 0.000035 14 H -0.069216 0.385743 -0.051305 0.006874 -0.000720 0.005471 15 H 0.343321 -0.027288 0.001495 -0.000051 -0.004435 -0.035655 16 H 0.356076 -0.024789 0.003425 0.000054 0.005014 -0.032783 7 8 9 10 11 12 1 C -0.033863 -0.040617 -0.002210 0.004906 -0.000080 -0.000137 2 C 0.003861 -0.006039 -0.001409 0.000241 -0.006990 0.004627 3 O -0.000098 -0.000311 0.001663 0.003011 -0.039159 -0.034758 4 C 0.004436 -0.002347 -0.037229 -0.027213 0.367073 0.382330 5 C -0.033393 -0.041275 0.369446 0.355745 -0.049810 -0.036348 6 C 0.377613 0.375845 -0.043241 -0.032635 -0.007105 0.004746 7 H 0.589547 -0.034723 -0.004451 -0.002686 -0.000091 -0.000143 8 H -0.034723 0.583820 0.005482 -0.004132 0.004171 -0.000045 9 H -0.004451 0.005482 0.597482 -0.032725 0.005968 -0.006089 10 H -0.002686 -0.004132 -0.032725 0.597043 -0.000528 -0.000058 11 H -0.000091 0.004171 0.005968 -0.000528 0.609255 -0.039807 12 H -0.000143 -0.000045 -0.006089 -0.000058 -0.039807 0.576082 13 F 0.000055 0.006801 0.000028 0.000000 0.009440 0.000065 14 H -0.000120 0.000169 -0.000089 0.000017 0.000074 -0.000158 15 H -0.004939 0.005935 0.004554 -0.000043 0.000114 -0.000036 16 H -0.002429 -0.004099 -0.000005 -0.000105 0.000038 0.000014 13 14 15 16 1 C -0.043592 -0.069216 0.343321 0.356076 2 C 0.231731 0.385743 -0.027288 -0.024789 3 O -0.045319 -0.051305 0.001495 0.003425 4 C 0.002157 0.006874 -0.000051 0.000054 5 C -0.002849 -0.000720 -0.004435 0.005014 6 C 0.000035 0.005471 -0.035655 -0.032783 7 H 0.000055 -0.000120 -0.004939 -0.002429 8 H 0.006801 0.000169 0.005935 -0.004099 9 H 0.000028 -0.000089 0.004554 -0.000005 10 H 0.000000 0.000017 -0.000043 -0.000105 11 H 0.009440 0.000074 0.000114 0.000038 12 H 0.000065 -0.000158 -0.000036 0.000014 13 F 9.202296 -0.033652 0.002706 0.001123 14 H -0.033652 0.627161 -0.000251 -0.001465 15 H 0.002706 -0.000251 0.603264 -0.031572 16 H 0.001123 -0.001465 -0.031572 0.581268 Mulliken charges: 1 1 C -0.299908 2 C 0.404379 3 O -0.468613 4 C -0.042778 5 C -0.279926 6 C -0.278644 7 H 0.141424 8 H 0.151365 9 H 0.142827 10 H 0.139162 11 H 0.147436 12 H 0.149715 13 F -0.331024 14 H 0.131466 15 H 0.142881 16 H 0.150236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006790 2 C 0.535845 3 O -0.468613 4 C 0.254374 5 C 0.002063 6 C 0.014145 13 F -0.331024 Electronic spatial extent (au): = 675.4106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5098 Y= 1.0392 Z= -0.4211 Tot= 1.8806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5799 YY= -41.8185 ZZ= -42.4361 XY= -1.9826 XZ= 2.3808 YZ= -1.6622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3649 YY= 0.1263 ZZ= -0.4912 XY= -1.9826 XZ= 2.3808 YZ= -1.6622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3239 YYY= -3.8846 ZZZ= 4.3392 XYY= -1.6159 XXY= -2.0026 XXZ= -3.1114 XZZ= -3.4843 YZZ= -0.4774 YYZ= 3.3816 XYZ= 0.3257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.2289 YYYY= -306.3499 ZZZZ= -129.7101 XXXY= 0.7944 XXXZ= -0.2349 YYYX= -5.3965 YYYZ= 0.7822 ZZZX= -9.1828 ZZZY= 0.1903 XXYY= -113.6607 XXZZ= -85.9737 YYZZ= -76.0756 XXYZ= 0.9879 YYXZ= -5.5851 ZZXY= 0.2106 N-N= 3.396052401748D+02 E-N=-1.548074486150D+03 KE= 3.678534341041D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.666782 37.083534 2 O -19.156332 29.026022 3 O -10.301565 15.893819 4 O -10.232294 15.887408 5 O -10.189402 15.884214 6 O -10.188524 15.884509 7 O -10.188371 15.885056 8 O -1.178225 3.511155 9 O -1.038453 2.617358 10 O -0.803247 1.435810 11 O -0.765260 1.618171 12 O -0.649849 1.525161 13 O -0.642342 1.702335 14 O -0.561386 1.674898 15 O -0.520196 1.306193 16 O -0.500323 1.988494 17 O -0.472643 1.679780 18 O -0.459785 1.194600 19 O -0.434958 1.396716 20 O -0.418578 1.522577 21 O -0.387576 1.439336 22 O -0.382759 1.570001 23 O -0.374152 2.424988 24 O -0.354228 2.318780 25 O -0.334950 1.434221 26 O -0.328547 1.644939 27 O -0.302902 2.189539 28 O -0.266803 2.187102 29 V 0.085411 1.022325 30 V 0.117903 0.913421 31 V 0.124837 1.692638 32 V 0.135464 1.225878 33 V 0.145999 1.410742 34 V 0.151452 1.328002 35 V 0.164650 1.163863 36 V 0.169356 1.183402 37 V 0.179248 1.225472 38 V 0.187228 1.214618 39 V 0.197717 1.815643 40 V 0.228527 1.744915 41 V 0.243784 1.642676 42 V 0.259425 1.978577 43 V 0.262464 1.661103 44 V 0.296879 2.236049 45 V 0.505628 1.928288 46 V 0.517863 1.958558 47 V 0.531013 2.147056 48 V 0.541060 1.803985 49 V 0.559645 2.117724 50 V 0.574972 2.158755 51 V 0.582623 2.026158 52 V 0.609050 2.620055 53 V 0.635104 2.546968 54 V 0.655712 2.615830 55 V 0.709061 2.359433 56 V 0.716765 2.569936 57 V 0.797354 2.361972 58 V 0.807501 2.377846 59 V 0.839997 2.656987 60 V 0.844823 2.666540 61 V 0.861225 2.637475 62 V 0.873304 2.787632 63 V 0.882116 2.627745 64 V 0.900812 2.545197 65 V 0.939113 2.703702 66 V 0.944807 2.649860 67 V 0.957780 2.436904 68 V 0.973809 2.594490 69 V 0.993787 2.465574 70 V 1.064414 2.716583 71 V 1.128421 2.984180 72 V 1.185312 3.134214 73 V 1.231113 2.710351 74 V 1.305225 3.171003 75 V 1.314177 3.036393 76 V 1.352868 3.090892 77 V 1.387416 2.947385 78 V 1.403276 3.264963 79 V 1.427614 3.243826 80 V 1.498333 2.772168 81 V 1.553764 2.688140 82 V 1.582893 2.703541 83 V 1.669689 2.967115 84 V 1.697238 2.826690 85 V 1.718947 2.906930 86 V 1.764052 3.065990 87 V 1.817253 3.350227 88 V 1.833344 2.963187 89 V 1.856126 3.399196 90 V 1.908638 3.246524 91 V 1.937487 3.409816 92 V 1.961298 3.291552 93 V 1.966252 3.223693 94 V 1.993991 3.498510 95 V 2.004835 3.537467 96 V 2.031087 3.467373 97 V 2.100103 3.485042 98 V 2.127788 3.655308 99 V 2.195835 3.771113 100 V 2.221452 3.646807 101 V 2.243147 3.726732 102 V 2.294572 3.730446 103 V 2.334738 3.849465 104 V 2.360920 3.799479 105 V 2.380070 3.807045 106 V 2.424121 3.871430 107 V 2.443417 3.840752 108 V 2.531288 4.041970 109 V 2.583270 4.027991 110 V 2.628783 4.175897 111 V 2.672109 4.283410 112 V 2.736627 4.310050 113 V 2.776113 4.313424 114 V 2.846137 4.440978 115 V 2.934363 4.732000 116 V 3.105552 5.868503 117 V 3.979052 10.743518 118 V 4.162046 10.310072 119 V 4.189679 10.301768 120 V 4.342976 10.555250 121 V 4.489547 10.717725 122 V 4.558449 10.457041 123 V 4.709242 12.163918 Total kinetic energy from orbitals= 3.678534341041D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/152944/Gau-1773.EIn" output file "/scratch/webmo-13362/152944/Gau-1773.EOu" message file "/scratch/webmo-13362/152944/Gau-1773.EMs" fchk file "/scratch/webmo-13362/152944/Gau-1773.EFC" mat. el file "/scratch/webmo-13362/152944/Gau-1773.EUF" Writing Wrt12E file "/scratch/webmo-13362/152944/Gau-1773.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 7626 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: C5H9OF ax C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18851 2 C 1 s Val( 2s) 1.06056 -0.17858 3 C 1 s Ryd( 3s) 0.00061 1.48433 4 C 1 s Ryd( 4s) 0.00004 4.26912 5 C 1 px Val( 2p) 1.11414 -0.06901 6 C 1 px Ryd( 3p) 0.00242 0.70943 7 C 1 py Val( 2p) 1.14728 -0.08011 8 C 1 py Ryd( 3p) 0.00248 0.69334 9 C 1 pz Val( 2p) 1.19204 -0.08058 10 C 1 pz Ryd( 3p) 0.00239 0.74792 11 C 1 dxy Ryd( 3d) 0.00132 2.20415 12 C 1 dxz Ryd( 3d) 0.00075 2.11793 13 C 1 dyz Ryd( 3d) 0.00029 1.93514 14 C 1 dx2y2 Ryd( 3d) 0.00044 2.04125 15 C 1 dz2 Ryd( 3d) 0.00153 2.16348 16 C 2 s Cor( 1s) 2.00000 -10.30154 17 C 2 s Val( 2s) 0.93386 -0.17491 18 C 2 s Ryd( 3s) 0.00260 1.31188 19 C 2 s Ryd( 4s) 0.00014 4.35516 20 C 2 px Val( 2p) 0.97657 -0.07048 21 C 2 px Ryd( 3p) 0.00554 0.79987 22 C 2 py Val( 2p) 0.82348 -0.03252 23 C 2 py Ryd( 3p) 0.00906 0.62322 24 C 2 pz Val( 2p) 0.73249 -0.06134 25 C 2 pz Ryd( 3p) 0.00882 0.80526 26 C 2 dxy Ryd( 3d) 0.00193 2.24871 27 C 2 dxz Ryd( 3d) 0.00288 2.21357 28 C 2 dyz Ryd( 3d) 0.00151 2.05215 29 C 2 dx2y2 Ryd( 3d) 0.00186 2.12151 30 C 2 dz2 Ryd( 3d) 0.00224 2.20763 31 O 3 s Cor( 1s) 2.00000 -19.15630 32 O 3 s Val( 2s) 1.62281 -0.69744 33 O 3 s Ryd( 3s) 0.00119 1.78541 34 O 3 s Ryd( 4s) 0.00006 3.82912 35 O 3 px Val( 2p) 1.53684 -0.27019 36 O 3 px Ryd( 3p) 0.00156 1.34318 37 O 3 py Val( 2p) 1.66188 -0.28996 38 O 3 py Ryd( 3p) 0.00197 1.23299 39 O 3 pz Val( 2p) 1.75575 -0.29043 40 O 3 pz Ryd( 3p) 0.00161 1.17928 41 O 3 dxy Ryd( 3d) 0.00168 2.24700 42 O 3 dxz Ryd( 3d) 0.00172 2.22806 43 O 3 dyz Ryd( 3d) 0.00203 2.01484 44 O 3 dx2y2 Ryd( 3d) 0.00146 2.18722 45 O 3 dz2 Ryd( 3d) 0.00162 2.04373 46 C 4 s Cor( 1s) 2.00000 -10.23227 47 C 4 s Val( 2s) 1.03288 -0.18007 48 C 4 s Ryd( 3s) 0.00129 1.33684 49 C 4 s Ryd( 4s) 0.00006 4.31985 50 C 4 px Val( 2p) 0.85795 -0.04659 51 C 4 px Ryd( 3p) 0.00408 0.67804 52 C 4 py Val( 2p) 1.13976 -0.07322 53 C 4 py Ryd( 3p) 0.00375 0.72001 54 C 4 pz Val( 2p) 1.06781 -0.06968 55 C 4 pz Ryd( 3p) 0.00293 0.71132 56 C 4 dxy Ryd( 3d) 0.00142 2.20559 57 C 4 dxz Ryd( 3d) 0.00158 2.16183 58 C 4 dyz Ryd( 3d) 0.00060 1.97836 59 C 4 dx2y2 Ryd( 3d) 0.00116 2.04321 60 C 4 dz2 Ryd( 3d) 0.00193 2.15570 61 C 5 s Cor( 1s) 2.00000 -10.18836 62 C 5 s Val( 2s) 1.05147 -0.17247 63 C 5 s Ryd( 3s) 0.00064 1.46130 64 C 5 s Ryd( 4s) 0.00004 4.27446 65 C 5 px Val( 2p) 1.15092 -0.07240 66 C 5 px Ryd( 3p) 0.00206 0.67150 67 C 5 py Val( 2p) 1.04356 -0.05376 68 C 5 py Ryd( 3p) 0.00134 0.61835 69 C 5 pz Val( 2p) 1.23820 -0.08521 70 C 5 pz Ryd( 3p) 0.00306 0.83822 71 C 5 dxy Ryd( 3d) 0.00084 2.24133 72 C 5 dxz Ryd( 3d) 0.00131 2.14001 73 C 5 dyz Ryd( 3d) 0.00027 1.88953 74 C 5 dx2y2 Ryd( 3d) 0.00056 2.02915 75 C 5 dz2 Ryd( 3d) 0.00114 2.13423 76 C 6 s Cor( 1s) 2.00000 -10.18935 77 C 6 s Val( 2s) 1.04191 -0.16640 78 C 6 s Ryd( 3s) 0.00064 1.45248 79 C 6 s Ryd( 4s) 0.00004 4.29467 80 C 6 px Val( 2p) 1.09264 -0.05990 81 C 6 px Ryd( 3p) 0.00303 0.71123 82 C 6 py Val( 2p) 1.13621 -0.06708 83 C 6 py Ryd( 3p) 0.00354 0.73328 84 C 6 pz Val( 2p) 1.18604 -0.07380 85 C 6 pz Ryd( 3p) 0.00197 0.71051 86 C 6 dxy Ryd( 3d) 0.00115 2.19863 87 C 6 dxz Ryd( 3d) 0.00079 2.12413 88 C 6 dyz Ryd( 3d) 0.00025 1.91506 89 C 6 dx2y2 Ryd( 3d) 0.00052 2.04064 90 C 6 dz2 Ryd( 3d) 0.00137 2.17187 91 H 7 s Val( 1s) 0.75435 0.10740 92 H 7 s Ryd( 2s) 0.00102 0.64841 93 H 8 s Val( 1s) 0.75881 0.10555 94 H 8 s Ryd( 2s) 0.00243 0.67315 95 H 9 s Val( 1s) 0.76495 0.09714 96 H 9 s Ryd( 2s) 0.00214 0.66933 97 H 10 s Val( 1s) 0.75435 0.09925 98 H 10 s Ryd( 2s) 0.00127 0.65077 99 H 11 s Val( 1s) 0.78406 0.09324 100 H 11 s Ryd( 2s) 0.00288 0.66291 101 H 12 s Val( 1s) 0.76608 0.10401 102 H 12 s Ryd( 2s) 0.00090 0.61928 103 F 13 s Cor( 1s) 2.00000 -24.66673 104 F 13 s Val( 2s) 1.85486 -1.00737 105 F 13 s Ryd( 3s) 0.00057 2.20489 106 F 13 s Ryd( 4s) 0.00002 3.72847 107 F 13 px Val( 2p) 1.91305 -0.37127 108 F 13 px Ryd( 3p) 0.00055 1.56099 109 F 13 py Val( 2p) 1.95566 -0.36865 110 F 13 py Ryd( 3p) 0.00034 1.40527 111 F 13 pz Val( 2p) 1.67540 -0.37253 112 F 13 pz Ryd( 3p) 0.00022 1.73192 113 F 13 dxy Ryd( 3d) 0.00021 1.94157 114 F 13 dxz Ryd( 3d) 0.00150 2.24565 115 F 13 dyz Ryd( 3d) 0.00105 2.03283 116 F 13 dx2y2 Ryd( 3d) 0.00027 1.94027 117 F 13 dz2 Ryd( 3d) 0.00178 2.34661 118 H 14 s Val( 1s) 0.78678 0.09431 119 H 14 s Ryd( 2s) 0.00150 0.59370 120 H 15 s Val( 1s) 0.75792 0.09224 121 H 15 s Ryd( 2s) 0.00184 0.66789 122 H 16 s Val( 1s) 0.74761 0.10370 123 H 16 s Ryd( 2s) 0.00150 0.65232 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.52629 2.00000 4.51402 0.01227 6.52629 C 2 0.49704 2.00000 3.46639 0.03657 5.50296 O 3 -0.59219 2.00000 6.57727 0.01492 8.59219 C 4 -0.11719 2.00000 4.09839 0.01880 6.11719 C 5 -0.49541 2.00000 4.48415 0.01127 6.49541 C 6 -0.47010 2.00000 4.45679 0.01331 6.47010 H 7 0.24464 0.00000 0.75435 0.00102 0.75536 H 8 0.23876 0.00000 0.75881 0.00243 0.76124 H 9 0.23291 0.00000 0.76495 0.00214 0.76709 H 10 0.24438 0.00000 0.75435 0.00127 0.75562 H 11 0.21306 0.00000 0.78406 0.00288 0.78694 H 12 0.23301 0.00000 0.76608 0.00090 0.76699 F 13 -0.40547 2.00000 7.39897 0.00650 9.40547 H 14 0.21172 0.00000 0.78678 0.00150 0.78828 H 15 0.24024 0.00000 0.75792 0.00184 0.75976 H 16 0.25090 0.00000 0.74761 0.00150 0.74910 ==================================================================== * Total * 0.00000 13.99998 41.87090 0.12912 56.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 41.87090 ( 99.6926% of 42) Natural Minimal Basis 55.87088 ( 99.7694% of 56) Natural Rydberg Basis 0.12912 ( 0.2306% of 56) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.45)3p( 0.01) C 2 [core]2s( 0.93)2p( 2.53)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.62)2p( 4.95)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.03)2p( 3.07)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( 3.41)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.78) H 12 1s( 0.77) F 13 [core]2s( 1.85)2p( 5.54) H 14 1s( 0.79) H 15 1s( 0.76) H 16 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 54.97148 1.02852 7 15 0 6 2 2 2 2 1.89 55.52221 0.47779 7 16 0 5 0 0 3 2 1.51 55.52221 0.47779 7 16 0 5 0 0 4 2 1.49 55.02313 0.97687 7 15 0 6 0 1 5 2 1.41 55.02313 0.97687 7 15 0 6 0 1 6 2 1.40 55.02313 0.97687 7 15 0 6 0 1 7 2 1.89 55.52221 0.47779 7 16 0 5 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 41.52223 ( 98.862% of 42) ================== ============================= Total Lewis 55.52221 ( 99.147% of 56) ----------------------------------------------------- Valence non-Lewis 0.39441 ( 0.704% of 56) Rydberg non-Lewis 0.08338 ( 0.149% of 56) ================== ============================= Total non-Lewis 0.47779 ( 0.853% of 56) ------------------------------------------------------- (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) F 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 8. (1.96344) LP ( 1) O 3 s( 41.73%)p 1.39( 58.19%)d 0.00( 0.08%) 0.0000 0.6460 0.0031 -0.0013 -0.2504 0.0016 -0.5911 0.0032 -0.4121 0.0021 -0.0124 -0.0059 -0.0214 0.0125 -0.0020 9. (1.89129) LP ( 2) O 3 s( 1.01%)p98.39( 98.89%)d 0.11( 0.11%) 0.0000 0.1002 0.0029 -0.0006 0.5177 -0.0032 0.4089 -0.0024 -0.7441 0.0015 0.0149 0.0070 -0.0116 -0.0071 -0.0248 10. (1.99133) LP ( 1) F 13 s( 72.60%)p 0.38( 27.39%)d 0.00( 0.01%) 0.0000 0.8520 0.0026 -0.0004 -0.1761 0.0015 0.0028 0.0003 0.4928 -0.0028 -0.0002 0.0049 0.0000 -0.0009 -0.0066 11. (1.96881) LP ( 2) F 13 s( 0.05%)p99.99( 99.89%)d 1.10( 0.06%) 0.0000 0.0223 -0.0060 -0.0006 -0.7413 -0.0026 -0.5994 0.0003 -0.3000 0.0007 -0.0064 0.0130 0.0127 -0.0073 0.0127 12. (1.95031) LP ( 3) F 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 -0.0029 0.0034 0.0011 0.5615 0.0011 -0.7999 0.0008 0.2103 -0.0006 -0.0071 -0.0105 0.0185 0.0073 -0.0086 13. (1.98988) BD ( 1) C 1- C 2 ( 51.16%) 0.7153* C 1 s( 25.81%)p 2.87( 74.12%)d 0.00( 0.07%) 0.0000 0.5080 -0.0059 -0.0015 -0.4563 -0.0199 -0.7251 0.0012 0.0829 -0.0024 0.0191 -0.0019 -0.0055 -0.0115 -0.0127 ( 48.84%) 0.6989* C 2 s( 32.18%)p 2.11( 67.75%)d 0.00( 0.08%) 0.0000 0.5672 0.0088 -0.0035 0.4499 -0.0203 0.6862 0.0144 -0.0581 -0.0159 0.0216 0.0020 -0.0029 -0.0072 -0.0150 14. (1.98371) BD ( 1) C 1- C 6 ( 50.46%) 0.7104* C 1 s( 27.44%)p 2.64( 72.51%)d 0.00( 0.05%) 0.0000 0.5238 -0.0064 -0.0029 0.6938 0.0035 -0.0136 0.0243 0.4929 0.0034 -0.0030 0.0184 -0.0036 0.0112 0.0002 ( 49.54%) 0.7038* C 6 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5134 -0.0057 0.0022 -0.6987 -0.0046 0.0381 0.0272 -0.4953 -0.0043 0.0007 0.0193 0.0009 0.0126 0.0000 15. (1.97579) BD ( 1) C 1- H 15 ( 62.07%) 0.7878* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 0.4781 0.0072 0.0022 0.2374 -0.0090 0.0893 0.0171 -0.8401 0.0031 0.0008 -0.0125 -0.0012 0.0015 0.0271 ( 37.93%) 0.6159* H 15 s(100.00%) 1.0000 0.0026 16. (1.97843) BD ( 1) C 1- H 16 ( 62.57%) 0.7910* C 1 s( 23.85%)p 3.19( 76.07%)d 0.00( 0.08%) 0.0000 0.4883 0.0021 0.0018 -0.5027 0.0100 0.6816 -0.0019 0.2079 -0.0130 -0.0228 -0.0080 0.0089 -0.0043 -0.0123 ( 37.43%) 0.6118* H 16 s(100.00%) 1.0000 0.0019 17. (1.99131) BD ( 1) C 2- O 3 ( 32.00%) 0.5657* C 2 s( 22.53%)p 3.43( 77.22%)d 0.01( 0.25%) 0.0000 0.4741 -0.0228 0.0017 0.4920 -0.0034 -0.7205 -0.0540 -0.0857 -0.0290 -0.0390 -0.0036 0.0090 -0.0141 -0.0259 ( 68.00%) 0.8246* O 3 s( 29.95%)p 2.33( 69.89%)d 0.01( 0.17%) 0.0000 0.5472 -0.0042 0.0018 -0.4499 -0.0138 0.6904 -0.0008 0.1399 -0.0070 -0.0230 -0.0051 0.0215 -0.0213 -0.0138 18. (1.99463) BD ( 1) C 2- F 13 ( 26.24%) 0.5122* C 2 s( 17.35%)p 4.75( 82.39%)d 0.02( 0.26%) 0.0000 0.4160 -0.0191 0.0063 -0.3311 -0.0305 -0.0543 -0.0045 0.8422 0.0313 0.0031 -0.0292 -0.0023 0.0085 0.0411 ( 73.76%) 0.8588* F 13 s( 27.34%)p 2.65( 72.52%)d 0.01( 0.14%) 0.0000 0.5228 -0.0072 0.0009 0.3215 0.0010 0.0165 0.0010 -0.7884 0.0011 0.0004 -0.0240 -0.0012 0.0058 0.0281 19. (1.98158) BD ( 1) C 2- H 14 ( 61.20%) 0.7823* C 2 s( 27.94%)p 2.57( 71.94%)d 0.00( 0.12%) 0.0000 0.5285 0.0131 0.0002 -0.6642 0.0172 -0.0445 -0.0169 -0.5244 0.0246 0.0048 0.0300 0.0019 0.0159 0.0036 ( 38.80%) 0.6229* H 14 s(100.00%) 1.0000 0.0051 20. (1.98877) BD ( 1) O 3- C 4 ( 68.00%) 0.8246* O 3 s( 27.27%)p 2.66( 72.58%)d 0.01( 0.15%) 0.0000 0.5222 -0.0054 0.0009 0.6818 0.0074 -0.0713 -0.0168 0.5055 -0.0031 0.0063 0.0325 0.0117 0.0144 0.0063 ( 32.00%) 0.5657* C 4 s( 19.05%)p 4.24( 80.73%)d 0.01( 0.22%) 0.0000 0.4357 -0.0259 0.0007 -0.7273 -0.0280 0.1082 -0.0341 -0.5134 -0.0328 -0.0088 0.0377 -0.0060 0.0254 -0.0016 21. (1.99013) BD ( 1) C 4- C 5 ( 49.31%) 0.7022* C 4 s( 29.90%)p 2.34( 70.04%)d 0.00( 0.06%) 0.0000 0.5468 -0.0024 -0.0031 0.4938 0.0248 0.6683 -0.0100 -0.0962 -0.0010 0.0193 -0.0045 -0.0032 -0.0079 -0.0122 ( 50.69%) 0.7120* C 5 s( 26.30%)p 2.80( 73.64%)d 0.00( 0.06%) 0.0000 0.5127 -0.0084 -0.0019 -0.5150 0.0076 -0.6816 -0.0185 0.0787 0.0018 0.0202 -0.0027 -0.0029 -0.0030 -0.0125 22. (1.98935) BD ( 1) C 4- H 11 ( 61.33%) 0.7832* C 4 s( 25.62%)p 2.90( 74.28%)d 0.00( 0.10%) 0.0000 0.5059 0.0159 0.0012 -0.2815 0.0045 -0.0895 -0.0233 0.8093 -0.0082 0.0014 -0.0163 -0.0040 0.0007 0.0268 ( 38.67%) 0.6218* H 11 s(100.00%) 1.0000 0.0063 23. (1.98447) BD ( 1) C 4- H 12 ( 61.79%) 0.7861* C 4 s( 25.41%)p 2.93( 74.49%)d 0.00( 0.10%) 0.0000 0.5041 -0.0021 0.0014 0.3788 -0.0232 -0.7291 0.0074 -0.2632 0.0069 -0.0189 -0.0093 0.0144 -0.0146 -0.0107 ( 38.21%) 0.6181* H 12 s(100.00%) 1.0000 0.0019 24. (1.98407) BD ( 1) C 5- C 6 ( 50.18%) 0.7084* C 5 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.05%) 0.0000 0.5207 -0.0054 -0.0025 -0.4191 0.0182 0.7262 0.0143 0.1572 0.0087 -0.0172 -0.0041 0.0061 -0.0060 -0.0111 ( 49.82%) 0.7058* C 6 s( 26.74%)p 2.74( 73.21%)d 0.00( 0.05%) 0.0000 0.5171 -0.0065 0.0022 0.4459 0.0265 -0.7145 0.0057 -0.1483 0.0046 -0.0156 -0.0031 0.0075 -0.0103 -0.0101 25. (1.98221) BD ( 1) C 5- H 9 ( 61.88%) 0.7866* C 5 s( 22.97%)p 3.35( 76.94%)d 0.00( 0.09%) 0.0000 0.4792 0.0086 0.0021 0.3255 0.0158 0.0204 -0.0020 -0.8141 0.0127 0.0004 -0.0163 -0.0003 0.0030 0.0245 ( 38.12%) 0.6174* H 9 s(100.00%) 1.0000 0.0036 26. (1.97769) BD ( 1) C 5- H 10 ( 62.20%) 0.7887* C 5 s( 23.58%)p 3.24( 76.33%)d 0.00( 0.09%) 0.0000 0.4856 0.0027 0.0018 0.6722 0.0012 -0.0794 0.0029 0.5521 -0.0175 -0.0044 0.0249 -0.0042 0.0135 0.0038 ( 37.80%) 0.6148* H 10 s(100.00%) 1.0000 0.0018 27. (1.98286) BD ( 1) C 6- H 7 ( 62.29%) 0.7893* C 6 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.08%) 0.0000 0.4886 0.0008 -0.0017 0.5019 -0.0083 0.6972 -0.0060 -0.1487 0.0160 0.0229 -0.0052 -0.0075 -0.0078 -0.0131 ( 37.71%) 0.6141* H 7 s(100.00%) 1.0000 0.0015 28. (1.98217) BD ( 1) C 6- H 8 ( 62.17%) 0.7885* C 6 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 0.4791 0.0089 -0.0020 -0.2436 0.0122 0.0200 0.0188 0.8421 -0.0025 0.0000 -0.0148 -0.0002 0.0024 0.0257 ( 37.83%) 0.6150* H 8 s(100.00%) 1.0000 0.0037 ---------------- non-Lewis ---------------------------------------------------- 29. (0.04034) BD*( 1) C 1- C 2 ( 48.84%) 0.6989* C 1 s( 25.81%)p 2.87( 74.12%)d 0.00( 0.07%) 0.0000 -0.5080 0.0059 0.0015 0.4563 0.0199 0.7251 -0.0012 -0.0829 0.0024 -0.0191 0.0019 0.0055 0.0115 0.0127 ( 51.16%) -0.7153* C 2 s( 32.18%)p 2.11( 67.75%)d 0.00( 0.08%) 0.0000 -0.5672 -0.0088 0.0035 -0.4499 0.0203 -0.6862 -0.0144 0.0581 0.0159 -0.0216 -0.0020 0.0029 0.0072 0.0150 30. (0.01377) BD*( 1) C 1- C 6 ( 49.54%) 0.7038* C 1 s( 27.44%)p 2.64( 72.51%)d 0.00( 0.05%) 0.0000 0.5238 -0.0064 -0.0029 0.6938 0.0035 -0.0136 0.0243 0.4929 0.0034 -0.0030 0.0184 -0.0036 0.0112 0.0002 ( 50.46%) -0.7104* C 6 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5134 -0.0057 0.0022 -0.6987 -0.0046 0.0381 0.0272 -0.4953 -0.0043 0.0007 0.0193 0.0009 0.0126 0.0000 31. (0.01366) BD*( 1) C 1- H 15 ( 37.93%) 0.6159* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 -0.4781 -0.0072 -0.0022 -0.2374 0.0090 -0.0893 -0.0171 0.8401 -0.0031 -0.0008 0.0125 0.0012 -0.0015 -0.0271 ( 62.07%) -0.7878* H 15 s(100.00%) -1.0000 -0.0026 32. (0.01122) BD*( 1) C 1- H 16 ( 37.43%) 0.6118* C 1 s( 23.85%)p 3.19( 76.07%)d 0.00( 0.08%) 0.0000 -0.4883 -0.0021 -0.0018 0.5027 -0.0100 -0.6816 0.0019 -0.2079 0.0130 0.0228 0.0080 -0.0089 0.0043 0.0123 ( 62.57%) -0.7910* H 16 s(100.00%) -1.0000 -0.0019 33. (0.05170) BD*( 1) C 2- O 3 ( 68.00%) 0.8246* C 2 s( 22.53%)p 3.43( 77.22%)d 0.01( 0.25%) 0.0000 0.4741 -0.0228 0.0017 0.4920 -0.0034 -0.7205 -0.0540 -0.0857 -0.0290 -0.0390 -0.0036 0.0090 -0.0141 -0.0259 ( 32.00%) -0.5657* O 3 s( 29.95%)p 2.33( 69.89%)d 0.01( 0.17%) 0.0000 0.5472 -0.0042 0.0018 -0.4499 -0.0138 0.6904 -0.0008 0.1399 -0.0070 -0.0230 -0.0051 0.0215 -0.0213 -0.0138 34. (0.08411) BD*( 1) C 2- F 13 ( 73.76%) 0.8588* C 2 s( 17.35%)p 4.75( 82.39%)d 0.02( 0.26%) 0.0000 0.4160 -0.0191 0.0063 -0.3311 -0.0305 -0.0543 -0.0045 0.8422 0.0313 0.0031 -0.0292 -0.0023 0.0085 0.0411 ( 26.24%) -0.5122* F 13 s( 27.34%)p 2.65( 72.52%)d 0.01( 0.14%) 0.0000 0.5228 -0.0072 0.0009 0.3215 0.0010 0.0165 0.0010 -0.7884 0.0011 0.0004 -0.0240 -0.0012 0.0058 0.0281 35. (0.02922) BD*( 1) C 2- H 14 ( 38.80%) 0.6229* C 2 s( 27.94%)p 2.57( 71.94%)d 0.00( 0.12%) 0.0000 -0.5285 -0.0131 -0.0002 0.6642 -0.0172 0.0445 0.0169 0.5244 -0.0246 -0.0048 -0.0300 -0.0019 -0.0159 -0.0036 ( 61.20%) -0.7823* H 14 s(100.00%) -1.0000 -0.0051 36. (0.02562) BD*( 1) O 3- C 4 ( 32.00%) 0.5657* O 3 s( 27.27%)p 2.66( 72.58%)d 0.01( 0.15%) 0.0000 -0.5222 0.0054 -0.0009 -0.6818 -0.0074 0.0713 0.0168 -0.5055 0.0031 -0.0063 -0.0325 -0.0117 -0.0144 -0.0063 ( 68.00%) -0.8246* C 4 s( 19.05%)p 4.24( 80.73%)d 0.01( 0.22%) 0.0000 -0.4357 0.0259 -0.0007 0.7273 0.0280 -0.1082 0.0341 0.5134 0.0328 0.0088 -0.0377 0.0060 -0.0254 0.0016 37. (0.02234) BD*( 1) C 4- C 5 ( 50.69%) 0.7120* C 4 s( 29.90%)p 2.34( 70.04%)d 0.00( 0.06%) 0.0000 0.5468 -0.0024 -0.0031 0.4938 0.0248 0.6683 -0.0100 -0.0962 -0.0010 0.0193 -0.0045 -0.0032 -0.0079 -0.0122 ( 49.31%) -0.7022* C 5 s( 26.30%)p 2.80( 73.64%)d 0.00( 0.06%) 0.0000 0.5127 -0.0084 -0.0019 -0.5150 0.0076 -0.6816 -0.0185 0.0787 0.0018 0.0202 -0.0027 -0.0029 -0.0030 -0.0125 38. (0.02417) BD*( 1) C 4- H 11 ( 38.67%) 0.6218* C 4 s( 25.62%)p 2.90( 74.28%)d 0.00( 0.10%) 0.0000 -0.5059 -0.0159 -0.0012 0.2815 -0.0045 0.0895 0.0233 -0.8093 0.0082 -0.0014 0.0163 0.0040 -0.0007 -0.0268 ( 61.33%) -0.7832* H 11 s(100.00%) -1.0000 -0.0063 39. (0.01266) BD*( 1) C 4- H 12 ( 38.21%) 0.6181* C 4 s( 25.41%)p 2.93( 74.49%)d 0.00( 0.10%) 0.0000 -0.5041 0.0021 -0.0014 -0.3788 0.0232 0.7291 -0.0074 0.2632 -0.0069 0.0189 0.0093 -0.0144 0.0146 0.0107 ( 61.79%) -0.7861* H 12 s(100.00%) -1.0000 -0.0019 40. (0.01429) BD*( 1) C 5- C 6 ( 49.82%) 0.7058* C 5 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.05%) 0.0000 0.5207 -0.0054 -0.0025 -0.4191 0.0182 0.7262 0.0143 0.1572 0.0087 -0.0172 -0.0041 0.0061 -0.0060 -0.0111 ( 50.18%) -0.7084* C 6 s( 26.74%)p 2.74( 73.21%)d 0.00( 0.05%) 0.0000 0.5171 -0.0065 0.0022 0.4459 0.0265 -0.7145 0.0057 -0.1483 0.0046 -0.0156 -0.0031 0.0075 -0.0103 -0.0101 41. (0.01506) BD*( 1) C 5- H 9 ( 38.12%) 0.6174* C 5 s( 22.97%)p 3.35( 76.94%)d 0.00( 0.09%) 0.0000 -0.4792 -0.0086 -0.0021 -0.3255 -0.0158 -0.0204 0.0020 0.8141 -0.0127 -0.0004 0.0163 0.0003 -0.0030 -0.0245 ( 61.88%) -0.7866* H 9 s(100.00%) -1.0000 -0.0036 42. (0.01098) BD*( 1) C 5- H 10 ( 37.80%) 0.6148* C 5 s( 23.58%)p 3.24( 76.33%)d 0.00( 0.09%) 0.0000 -0.4856 -0.0027 -0.0018 -0.6722 -0.0012 0.0794 -0.0029 -0.5521 0.0175 0.0044 -0.0249 0.0042 -0.0135 -0.0038 ( 62.20%) -0.7887* H 10 s(100.00%) -1.0000 -0.0018 43. (0.01075) BD*( 1) C 6- H 7 ( 37.71%) 0.6141* C 6 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.08%) 0.0000 -0.4886 -0.0008 0.0017 -0.5019 0.0083 -0.6972 0.0060 0.1487 -0.0160 -0.0229 0.0052 0.0075 0.0078 0.0131 ( 62.29%) -0.7893* H 7 s(100.00%) -1.0000 -0.0015 44. (0.01451) BD*( 1) C 6- H 8 ( 37.83%) 0.6150* C 6 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 -0.4791 -0.0089 0.0020 0.2436 -0.0122 -0.0200 -0.0188 -0.8421 0.0025 0.0000 0.0148 0.0002 -0.0024 -0.0257 ( 62.17%) -0.7885* H 8 s(100.00%) -1.0000 -0.0037 45. (0.00381) RY ( 1) C 1 s( 3.18%)p29.34( 93.39%)d 1.08( 3.43%) 0.0000 -0.0108 0.1781 0.0025 -0.0162 -0.5744 0.0183 0.4618 0.0145 0.6244 0.1072 0.0349 0.0198 -0.0490 0.1372 46. (0.00136) RY ( 2) C 1 s( 0.15%)p99.99( 86.39%)d89.92( 13.46%) 0.0000 0.0159 0.0311 -0.0166 0.0069 0.2190 -0.0062 -0.6083 0.0013 0.6677 -0.2575 -0.0728 -0.1640 -0.1774 0.0683 47. (0.00089) RY ( 3) C 1 s( 7.69%)p10.79( 83.04%)d 1.20( 9.27%) 0.0000 -0.0019 0.2766 -0.0207 -0.0108 0.7370 -0.0076 0.4703 -0.0046 0.2567 0.2223 -0.0836 -0.0140 -0.0339 -0.1870 48. (0.00037) RY ( 4) C 1 s( 74.05%)p 0.08( 5.55%)d 0.28( 20.40%) 0.0000 0.0001 0.8517 -0.1226 0.0051 -0.0853 -0.0169 -0.0531 0.0020 -0.2125 -0.4257 0.1187 0.0580 -0.0613 -0.0400 49. (0.00032) RY ( 5) C 1 s( 3.90%)p 0.46( 1.79%)d24.15( 94.30%) 0.0000 -0.0002 0.1967 0.0184 -0.0121 0.0516 0.0003 -0.0036 0.0260 -0.1201 0.1570 -0.4005 -0.4778 0.2916 0.6669 50. (0.00016) RY ( 6) C 1 s( 1.53%)p 3.46( 5.28%)d60.96( 93.19%) 0.0000 -0.0017 -0.0792 0.0949 -0.0075 0.1925 -0.0083 0.0996 0.0118 -0.0749 -0.0685 0.2227 0.4073 -0.5223 0.6624 51. (0.00013) RY ( 7) C 1 s( 9.30%)p 1.14( 10.61%)d 8.61( 80.08%) 0.0000 -0.0100 -0.1991 0.2309 0.0095 -0.0327 -0.0163 0.3168 0.0046 -0.0655 -0.5910 -0.5891 -0.1048 -0.2804 -0.1223 52. (0.00006) RY ( 8) C 1 s( 6.51%)p 1.44( 9.38%)d12.93( 84.11%) 53. (0.00001) RY ( 9) C 1 s( 0.96%)p 2.70( 2.60%)d99.99( 96.44%) 54. (0.00001) RY (10) C 1 s( 92.76%)p 0.02( 2.22%)d 0.05( 5.02%) 55. (0.01022) RY ( 1) C 2 s( 0.06%)p99.99( 95.36%)d70.73( 4.58%) 0.0000 -0.0089 0.0195 -0.0137 -0.0371 0.4222 0.0464 -0.6119 0.0373 -0.6293 -0.1407 0.0105 0.0331 0.0087 -0.1572 56. (0.00811) RY ( 2) C 2 s( 10.80%)p 7.27( 78.56%)d 0.98( 10.63%) 0.0000 0.0266 0.3265 0.0276 -0.0200 0.1671 -0.0434 0.6624 0.0182 -0.5625 0.1903 0.0203 -0.1877 -0.1744 -0.0634 57. (0.00394) RY ( 3) C 2 s( 6.23%)p11.61( 72.35%)d 3.44( 21.42%) 0.0000 -0.0144 0.2490 -0.0106 -0.0193 -0.7402 0.0027 -0.1869 -0.0261 -0.3737 -0.0954 -0.0565 0.1690 -0.1817 0.3745 58. (0.00270) RY ( 4) C 2 s( 5.68%)p 0.95( 5.39%)d15.67( 88.93%) 0.0000 0.0091 0.2243 0.0800 0.0126 0.1960 -0.0010 0.1210 -0.0260 0.0009 -0.1108 -0.7334 0.3464 0.4189 0.2090 59. (0.00161) RY ( 5) C 2 s( 15.24%)p 0.21( 3.17%)d 5.35( 81.59%) 0.0000 0.0019 0.3887 -0.0358 0.0446 0.1359 -0.0168 -0.0898 0.0139 0.0517 0.0990 0.4786 -0.2035 0.5544 0.4778 60. (0.00135) RY ( 6) C 2 s( 16.69%)p 0.48( 7.99%)d 4.51( 75.32%) 0.0000 0.0040 0.4014 0.0763 0.0054 0.1973 0.0035 0.0730 0.0326 0.1859 -0.2186 0.3716 0.6946 -0.2749 -0.0967 61. (0.00043) RY ( 7) C 2 s( 8.05%)p 0.84( 6.76%)d10.59( 85.20%) 0.0000 -0.0018 0.2787 -0.0530 -0.0173 -0.2411 0.0140 0.0895 0.0160 0.0258 -0.6682 0.0246 -0.2799 0.2923 -0.4911 62. (0.00021) RY ( 8) C 2 s( 30.43%)p 0.22( 6.67%)d 2.07( 62.90%) 0.0000 0.0050 -0.3134 0.4539 0.0052 0.1920 0.0243 0.1633 -0.0169 -0.0477 -0.5802 0.0715 -0.1578 -0.1918 0.4749 63. (0.00008) RY ( 9) C 2 s( 46.77%)p 0.37( 17.37%)d 0.77( 35.87%) 64. (0.00003) RY (10) C 2 s( 60.05%)p 0.12( 7.10%)d 0.55( 32.86%) 65. (0.00272) RY ( 1) O 3 s( 8.75%)p10.27( 89.83%)d 0.16( 1.42%) 0.0000 -0.0024 0.2951 -0.0198 -0.0002 -0.5613 -0.0025 -0.5033 0.0009 0.5744 -0.0604 0.0076 -0.0256 -0.0252 0.0957 66. (0.00226) RY ( 2) O 3 s( 28.98%)p 2.11( 61.19%)d 0.34( 9.82%) 0.0000 0.0137 0.5339 0.0674 0.0034 0.2414 0.0048 0.5720 0.0087 0.4758 0.2413 -0.0684 0.0815 -0.1517 0.0754 67. (0.00056) RY ( 3) O 3 s( 30.35%)p 1.57( 47.62%)d 0.73( 22.03%) 0.0000 -0.0051 0.5165 -0.1916 -0.0023 0.4738 -0.0077 -0.4687 0.0063 -0.1787 -0.1379 -0.0619 0.0050 -0.2216 -0.3851 68. (0.00036) RY ( 4) O 3 s( 29.29%)p 1.82( 53.27%)d 0.60( 17.43%) 0.0000 -0.0013 0.5401 0.0343 -0.0089 -0.4527 -0.0004 0.1471 0.0013 -0.5533 0.2228 0.2534 0.0085 0.2436 -0.0325 69. (0.00012) RY ( 5) O 3 s( 6.23%)p 0.36( 2.26%)d14.70( 91.52%) 0.0000 0.0042 0.0748 0.2380 0.0116 0.0438 0.0009 -0.1317 -0.0106 -0.0552 0.0424 -0.6364 0.5514 0.4484 0.0577 70. (0.00007) RY ( 6) O 3 s( 10.02%)p 1.42( 14.24%)d 7.56( 75.74%) 71. (0.00003) RY ( 7) O 3 s( 6.39%)p 0.41( 2.65%)d14.24( 90.97%) 72. (0.00002) RY ( 8) O 3 s( 24.34%)p 0.04( 1.06%)d 3.07( 74.60%) 73. (0.00001) RY ( 9) O 3 s( 6.73%)p 3.76( 25.29%)d10.11( 67.99%) 74. (0.00000) RY (10) O 3 s( 48.97%)p 0.06( 3.04%)d 0.98( 47.98%) 75. (0.00392) RY ( 1) C 4 s( 3.95%)p22.32( 88.25%)d 1.97( 7.80%) 0.0000 -0.0212 0.1963 -0.0233 0.0255 0.4531 -0.0318 -0.6559 -0.0178 -0.4949 0.1797 -0.0151 -0.0414 0.1376 0.1576 76. (0.00324) RY ( 2) C 4 s( 3.25%)p25.71( 83.45%)d 4.10( 13.30%) 0.0000 0.0221 0.1703 0.0545 -0.0421 0.7257 -0.0194 0.2486 -0.0234 0.4934 0.2963 0.0327 0.1945 0.0656 -0.0445 77. (0.00139) RY ( 3) C 4 s( 17.94%)p 0.12( 2.11%)d 4.46( 79.95%) 0.0000 0.0060 0.4229 0.0237 -0.0062 0.0190 0.0104 0.1110 -0.0313 0.0853 -0.1898 0.0862 -0.2219 -0.4490 0.7108 78. (0.00079) RY ( 4) C 4 s( 0.35%)p99.99( 56.97%)d99.99( 42.67%) 0.0000 0.0093 0.0478 -0.0341 -0.0302 0.2330 0.0000 0.5033 -0.0161 -0.5109 0.0138 -0.5767 -0.1463 -0.2163 -0.1606 79. (0.00045) RY ( 5) C 4 s( 22.12%)p 0.85( 18.90%)d 2.67( 58.98%) 0.0000 -0.0020 0.4633 -0.0807 -0.0202 0.0362 0.0134 -0.3209 -0.0096 0.2899 -0.5159 -0.2950 -0.0754 -0.1252 -0.4639 80. (0.00024) RY ( 6) C 4 s( 14.24%)p 0.58( 8.21%)d 5.45( 77.55%) 0.0000 -0.0030 0.3326 -0.1782 -0.0163 -0.2552 0.0030 -0.0534 0.0018 -0.1176 0.4651 0.1482 0.4608 -0.5172 -0.2394 81. (0.00011) RY ( 7) C 4 s( 35.85%)p 0.34( 12.30%)d 1.45( 51.84%) 0.0000 0.0078 0.5834 -0.1346 0.0098 -0.2763 -0.0042 0.2146 -0.0059 -0.0214 0.3083 0.0491 -0.3369 0.5526 -0.0461 82. (0.00009) RY ( 8) C 4 s( 11.78%)p 1.82( 21.49%)d 5.66( 66.73%) 83. (0.00001) RY ( 9) C 4 s( 20.31%)p 0.07( 1.43%)d 3.85( 78.27%) 84. (0.00001) RY (10) C 4 s( 70.22%)p 0.10( 7.35%)d 0.32( 22.43%) 85. (0.00344) RY ( 1) C 5 s( 3.92%)p22.69( 89.01%)d 1.80( 7.07%) 0.0000 -0.0117 0.1976 0.0065 0.0119 0.4472 -0.0083 -0.0650 0.0297 0.8275 0.0448 -0.2140 0.0450 -0.0401 0.1387 86. (0.00114) RY ( 2) C 5 s( 3.29%)p22.44( 73.92%)d 6.91( 22.78%) 0.0000 0.0144 0.1796 -0.0220 -0.0115 -0.7697 -0.0001 0.1574 0.0056 0.3490 -0.0535 -0.1195 -0.0643 0.4116 0.1927 87. (0.00084) RY ( 3) C 5 s( 0.95%)p92.47( 87.53%)d12.18( 11.53%) 0.0000 -0.0006 0.0972 -0.0034 -0.0011 0.1290 -0.0164 0.9261 -0.0016 -0.0251 0.1779 -0.0491 -0.2435 -0.1335 -0.0640 88. (0.00034) RY ( 4) C 5 s( 80.98%)p 0.08( 6.11%)d 0.16( 12.91%) 0.0000 -0.0016 0.8852 -0.1621 -0.0125 0.1310 0.0011 -0.1026 -0.0066 -0.1822 -0.0666 0.2204 -0.0849 0.1766 -0.1943 89. (0.00018) RY ( 5) C 5 s( 6.44%)p 1.16( 7.47%)d13.36( 86.09%) 0.0000 0.0083 0.2021 -0.1534 0.0123 -0.2615 0.0004 0.0763 0.0029 0.0166 0.2827 -0.1147 0.7424 -0.4441 -0.1393 90. (0.00013) RY ( 6) C 5 s( 3.29%)p 2.24( 7.36%)d27.15( 89.34%) 0.0000 -0.0066 -0.1219 0.1342 -0.0138 0.2148 0.0030 0.1643 -0.0095 0.0147 0.3005 0.5018 0.4520 0.5665 0.1616 91. (0.00008) RY ( 7) C 5 s( 0.53%)p14.54( 7.66%)d99.99( 91.82%) 92. (0.00003) RY ( 8) C 5 s( 13.87%)p 1.25( 17.31%)d 4.96( 68.82%) 93. (0.00001) RY ( 9) C 5 s( 1.66%)p 0.49( 0.82%)d58.62( 97.52%) 94. (0.00000) RY (10) C 5 s( 85.09%)p 0.04( 3.07%)d 0.14( 11.84%) 95. (0.00479) RY ( 1) C 6 s( 4.12%)p22.01( 90.71%)d 1.25( 5.17%) 0.0000 -0.0187 0.2021 0.0026 0.0202 0.5905 0.0252 0.6290 -0.0152 -0.4019 -0.1550 -0.0270 0.0016 0.0672 0.1498 96. (0.00142) RY ( 2) C 6 s( 0.67%)p99.99( 78.02%)d31.75( 21.30%) 0.0000 0.0150 0.0786 0.0177 0.0013 -0.0886 -0.0036 -0.4382 -0.0114 -0.7617 0.2334 -0.1360 0.1835 -0.1129 0.3060 97. (0.00077) RY ( 3) C 6 s( 0.28%)p99.99( 90.78%)d31.45( 8.94%) 0.0000 0.0008 0.0533 -0.0013 -0.0190 0.7471 0.0081 -0.5405 -0.0036 0.2387 0.1302 0.2129 -0.1356 -0.0374 0.0856 98. (0.00038) RY ( 4) C 6 s( 71.03%)p 0.03( 2.12%)d 0.38( 26.85%) 0.0000 -0.0009 0.8359 0.1076 -0.0091 -0.0808 -0.0137 0.0534 0.0003 0.1074 0.3211 0.0420 0.1189 -0.2538 -0.2917 99. (0.00017) RY ( 5) C 6 s( 0.24%)p 8.73( 2.14%)d99.99( 97.62%) 0.0000 0.0007 0.0450 0.0204 0.0024 0.1106 -0.0014 -0.0914 0.0015 0.0275 0.1838 -0.2652 0.4171 0.7947 -0.2580 100. (0.00010) RY ( 6) C 6 s( 16.65%)p 0.54( 9.04%)d 4.46( 74.31%) 101. (0.00007) RY ( 7) C 6 s( 7.95%)p 1.15( 9.17%)d10.42( 82.87%) 102. (0.00002) RY ( 8) C 6 s( 7.27%)p 1.62( 11.75%)d11.14( 80.98%) 103. (0.00001) RY ( 9) C 6 s( 7.94%)p 0.40( 3.16%)d11.20( 88.91%) 104. (0.00000) RY (10) C 6 s( 83.90%)p 0.04( 3.34%)d 0.15( 12.77%) 105. (0.00102) RY ( 1) H 7 s(100.00%) -0.0015 1.0000 106. (0.00244) RY ( 1) H 8 s(100.00%) -0.0037 1.0000 107. (0.00215) RY ( 1) H 9 s(100.00%) -0.0036 1.0000 108. (0.00127) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 109. (0.00291) RY ( 1) H 11 s(100.00%) -0.0063 1.0000 110. (0.00091) RY ( 1) H 12 s(100.00%) -0.0019 1.0000 111. (0.00079) RY ( 1) F 13 s( 23.56%)p 2.85( 67.07%)d 0.40( 9.36%) 0.0000 -0.0002 0.4832 0.0464 0.0022 0.6796 0.0031 0.4559 -0.0037 0.0319 -0.0920 0.2205 0.1194 -0.0016 0.1494 112. (0.00058) RY ( 2) F 13 s( 36.49%)p 1.68( 61.26%)d 0.06( 2.25%) 0.0000 0.0004 0.6017 -0.0528 -0.0035 -0.4677 -0.0025 0.2035 -0.0069 -0.5937 0.0465 -0.0940 -0.0913 0.0042 -0.0562 113. (0.00026) RY ( 3) F 13 s( 12.63%)p 5.17( 65.24%)d 1.75( 22.14%) 0.0000 0.0001 0.3456 -0.0827 -0.0003 0.3379 -0.0124 -0.7284 -0.0026 -0.0861 0.2339 0.0181 -0.4012 -0.0545 0.0498 114. (0.00003) RY ( 4) F 13 s( 15.52%)p 0.21( 3.23%)d 5.24( 81.26%) 115. (0.00001) RY ( 5) F 13 s( 9.55%)p 2.38( 22.78%)d 7.08( 67.67%) 116. (0.00001) RY ( 6) F 13 s( 42.64%)p 0.01( 0.23%)d 1.34( 57.12%) 117. (0.00000) RY ( 7) F 13 s( 10.62%)p 0.24( 2.59%)d 8.17( 86.79%) 118. (0.00000) RY ( 8) F 13 s( 21.03%)p 0.01( 0.25%)d 3.74( 78.72%) 119. (0.00000) RY ( 9) F 13 s( 15.51%)p 4.39( 68.09%)d 1.06( 16.41%) 120. (0.00000) RY (10) F 13 s( 12.46%)p 0.76( 9.53%)d 6.26( 78.01%) 121. (0.00152) RY ( 1) H 14 s(100.00%) -0.0051 1.0000 122. (0.00185) RY ( 1) H 15 s(100.00%) -0.0026 1.0000 123. (0.00150) 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 =============================================================================== 8. LP ( 1) O 3 -- -- 121.9 246.2 -- -- -- -- 9. LP ( 2) O 3 -- -- 137.7 39.0 -- -- -- -- 10. LP ( 1) F 13 -- -- 19.4 178.8 -- -- -- -- 11. LP ( 2) F 13 -- -- 107.8 219.2 -- -- -- -- 12. LP ( 3) F 13 -- -- 78.0 305.0 -- -- -- -- 14. BD ( 1) C 1- C 6 54.7 357.8 54.4 359.7 1.6 125.5 175.9 1.5 17. BD ( 1) C 2- O 3 99.2 303.1 97.0 304.0 2.3 -- -- -- 18. BD ( 1) C 2- F 13 22.7 183.1 21.7 187.0 1.8 -- -- -- 19. BD ( 1) C 2- H 14 129.7 183.4 128.7 184.2 1.2 -- -- -- 20. BD ( 1) O 3- C 4 54.3 354.2 -- -- -- 125.4 172.9 1.1 21. BD ( 1) C 4- C 5 95.3 52.6 96.3 52.0 1.1 -- -- -- 22. BD ( 1) C 4- H 11 18.3 200.6 19.6 199.1 1.4 -- -- -- 24. BD ( 1) C 5- C 6 79.7 121.0 78.9 119.3 1.8 100.0 302.7 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 8. LP ( 1) O 3 29. BD*( 1) C 1- C 2 3.03 0.85 0.045 8. LP ( 1) O 3 34. BD*( 1) C 2- F 13 0.58 0.70 0.018 8. LP ( 1) O 3 35. BD*( 1) C 2- H 14 1.88 0.94 0.038 8. LP ( 1) O 3 37. BD*( 1) C 4- C 5 2.21 0.86 0.039 8. LP ( 1) O 3 39. BD*( 1) C 4- H 12 1.62 0.94 0.035 8. LP ( 1) O 3 55. RY ( 1) C 2 1.91 1.18 0.042 8. LP ( 1) O 3 56. RY ( 2) C 2 0.91 1.34 0.031 8. LP ( 1) O 3 76. RY ( 2) C 4 1.92 1.26 0.044 9. LP ( 2) O 3 29. BD*( 1) C 1- C 2 4.42 0.67 0.049 9. LP ( 2) O 3 34. BD*( 1) C 2- F 13 19.48 0.52 0.090 9. LP ( 2) O 3 37. BD*( 1) C 4- C 5 4.07 0.68 0.047 9. LP ( 2) O 3 38. BD*( 1) C 4- H 11 6.22 0.75 0.061 9. LP ( 2) O 3 58. RY ( 4) C 2 1.41 2.37 0.052 9. LP ( 2) O 3 77. RY ( 3) C 4 1.09 2.19 0.043 10. LP ( 1) F 13 55. RY ( 1) C 2 2.55 1.55 0.056 10. LP ( 1) F 13 56. RY ( 2) C 2 2.79 1.72 0.062 11. LP ( 2) F 13 29. BD*( 1) C 1- C 2 4.89 0.75 0.054 11. LP ( 2) F 13 31. BD*( 1) C 1- H 15 0.83 0.82 0.023 11. LP ( 2) F 13 35. BD*( 1) C 2- H 14 4.12 0.84 0.052 11. LP ( 2) F 13 57. RY ( 3) C 2 0.63 1.61 0.028 12. LP ( 3) F 13 29. BD*( 1) C 1- C 2 0.71 0.75 0.020 12. LP ( 3) F 13 33. BD*( 1) C 2- O 3 12.03 0.71 0.082 12. LP ( 3) F 13 35. BD*( 1) C 2- H 14 1.79 0.84 0.035 12. LP ( 3) F 13 55. RY ( 1) C 2 0.69 1.08 0.024 13. BD ( 1) C 1- C 2 43. BD*( 1) C 6- H 7 1.58 1.01 0.036 13. BD ( 1) C 1- C 2 65. RY ( 1) O 3 0.74 1.74 0.032 13. BD ( 1) C 1- C 2 95. RY ( 1) C 6 1.08 1.61 0.037 14. BD ( 1) C 1- C 6 32. BD*( 1) C 1- H 16 0.51 0.97 0.020 14. BD ( 1) C 1- C 6 35. BD*( 1) C 2- H 14 1.61 0.98 0.035 14. BD ( 1) C 1- C 6 42. BD*( 1) C 5- H 10 1.74 0.97 0.037 14. BD ( 1) C 1- C 6 56. RY ( 2) C 2 0.55 1.38 0.025 14. BD ( 1) C 1- C 6 85. RY ( 1) C 5 1.01 1.60 0.036 15. BD ( 1) C 1- H 15 34. BD*( 1) C 2- F 13 4.86 0.69 0.052 15. BD ( 1) C 1- H 15 44. BD*( 1) C 6- H 8 2.41 0.92 0.042 16. BD ( 1) C 1- H 16 33. BD*( 1) C 2- O 3 4.08 0.81 0.051 16. BD ( 1) C 1- H 16 34. BD*( 1) C 2- F 13 0.91 0.69 0.022 16. BD ( 1) C 1- H 16 40. BD*( 1) C 5- C 6 2.68 0.85 0.043 17. BD ( 1) C 2- O 3 32. BD*( 1) C 1- H 16 1.02 1.21 0.031 17. BD ( 1) C 2- O 3 34. BD*( 1) C 2- F 13 0.56 0.98 0.021 17. BD ( 1) C 2- O 3 39. BD*( 1) C 4- H 12 0.86 1.22 0.029 17. BD ( 1) C 2- O 3 75. RY ( 1) C 4 1.14 1.86 0.041 18. BD ( 1) C 2- F 13 31. BD*( 1) C 1- H 15 1.22 1.26 0.035 18. BD ( 1) C 2- F 13 33. BD*( 1) C 2- O 3 0.79 1.15 0.027 19. BD ( 1) C 2- H 14 30. BD*( 1) C 1- C 6 2.75 0.89 0.044 19. BD ( 1) C 2- H 14 36. BD*( 1) O 3- C 4 3.67 0.79 0.048 19. BD ( 1) C 2- H 14 66. RY ( 2) O 3 0.80 1.66 0.033 20. BD ( 1) O 3- C 4 35. BD*( 1) C 2- H 14 1.37 1.16 0.036 20. BD ( 1) O 3- C 4 42. BD*( 1) C 5- H 10 1.14 1.15 0.032 20. BD ( 1) O 3- C 4 55. RY ( 1) C 2 1.24 1.40 0.037 20. BD ( 1) O 3- C 4 57. RY ( 3) C 2 0.67 1.94 0.032 21. BD ( 1) C 4- C 5 43. BD*( 1) C 6- H 7 1.73 0.99 0.037 21. BD ( 1) C 4- C 5 65. RY ( 1) O 3 0.67 1.72 0.030 21. BD ( 1) C 4- C 5 95. RY ( 1) C 6 1.02 1.59 0.036 22. BD ( 1) C 4- H 11 41. BD*( 1) C 5- H 9 2.53 0.93 0.043 22. BD ( 1) C 4- H 11 85. RY ( 1) C 5 0.51 1.57 0.025 23. BD ( 1) C 4- H 12 33. BD*( 1) C 2- O 3 2.68 0.82 0.042 23. BD ( 1) C 4- H 12 40. BD*( 1) C 5- C 6 2.80 0.86 0.044 23. BD ( 1) C 4- H 12 66. RY ( 2) O 3 0.65 1.64 0.029 24. BD ( 1) C 5- C 6 32. BD*( 1) C 1- H 16 1.74 0.97 0.037 24. BD ( 1) C 5- C 6 39. BD*( 1) C 4- H 12 1.63 0.98 0.036 24. BD ( 1) C 5- C 6 45. RY ( 1) C 1 1.02 1.52 0.035 24. BD ( 1) C 5- C 6 75. RY ( 1) C 4 0.89 1.62 0.034 25. BD ( 1) C 5- H 9 38. BD*( 1) C 4- H 11 2.46 0.92 0.042 25. BD ( 1) C 5- H 9 44. BD*( 1) C 6- H 8 2.46 0.92 0.042 26. BD ( 1) C 5- H 10 30. BD*( 1) C 1- C 6 2.72 0.85 0.043 26. BD ( 1) C 5- H 10 36. BD*( 1) O 3- C 4 4.44 0.75 0.052 27. BD ( 1) C 6- H 7 29. BD*( 1) C 1- C 2 2.86 0.84 0.044 27. BD ( 1) C 6- H 7 37. BD*( 1) C 4- C 5 2.70 0.85 0.043 28. BD ( 1) C 6- H 8 31. BD*( 1) C 1- H 15 2.62 0.90 0.043 28. BD ( 1) C 6- H 8 41. BD*( 1) C 5- H 9 2.53 0.91 0.043 28. BD ( 1) C 6- H 8 45. RY ( 1) C 1 0.51 1.47 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9FO) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18851 2. CR ( 1) C 2 2.00000 -10.30154 3. CR ( 1) O 3 2.00000 -19.15630 4. CR ( 1) C 4 2.00000 -10.23227 5. CR ( 1) C 5 2.00000 -10.18836 6. CR ( 1) C 6 2.00000 -10.18935 7. CR ( 1) F 13 2.00000 -24.66673 8. LP ( 1) O 3 1.96344 -0.47422 29(v),37(v),76(v),55(v) 35(v),39(v),56(v),34(v) 9. LP ( 2) O 3 1.89129 -0.29463 34(v),38(v),29(v),37(v) 58(v),77(v) 10. LP ( 1) F 13 1.99133 -0.84735 56(v),55(v) 11. LP ( 2) F 13 1.96881 -0.37102 29(v),35(v),31(r),57(v) 12. LP ( 3) F 13 1.95031 -0.36988 33(v),35(v),29(v),55(v) 13. BD ( 1) C 1- C 2 1.98988 -0.55114 43(v),95(v),65(v) 14. BD ( 1) C 1- C 6 1.98371 -0.51339 42(v),35(v),85(v),56(v) 32(g) 15. BD ( 1) C 1- H 15 1.97579 -0.46804 34(v),44(v) 16. BD ( 1) C 1- H 16 1.97843 -0.46896 33(v),40(v),34(v) 17. BD ( 1) C 2- O 3 1.99131 -0.75254 75(v),32(v),39(v),34(g) 18. BD ( 1) C 2- F 13 1.99463 -0.81616 31(v),33(g) 19. BD ( 1) C 2- H 14 1.98158 -0.50524 36(v),30(v),66(v) 20. BD ( 1) O 3- C 4 1.98877 -0.69625 35(v),55(v),42(v),57(v) 21. BD ( 1) C 4- C 5 1.99013 -0.52986 43(v),95(v),65(v) 22. BD ( 1) C 4- H 11 1.98935 -0.48027 41(v),85(v) 23. BD ( 1) C 4- H 12 1.98447 -0.48210 40(v),33(v),66(v) 24. BD ( 1) C 5- C 6 1.98407 -0.51102 32(v),39(v),45(v),75(v) 25. BD ( 1) C 5- H 9 1.98221 -0.46319 38(v),44(v) 26. BD ( 1) C 5- H 10 1.97769 -0.46691 36(v),30(v) 27. BD ( 1) C 6- H 7 1.98286 -0.46436 29(v),37(v) 28. BD ( 1) C 6- H 8 1.98217 -0.46058 31(v),41(v),45(v) ------ non-Lewis ---------------------------------- 29. BD*( 1) C 1- C 2 0.04034 0.37679 30. BD*( 1) C 1- C 6 0.01377 0.37985 31. BD*( 1) C 1- H 15 0.01366 0.44404 32. BD*( 1) C 1- H 16 0.01122 0.45679 33. BD*( 1) C 2- O 3 0.05170 0.33699 34. BD*( 1) C 2- F 13 0.08411 0.22318 35. BD*( 1) C 2- H 14 0.02922 0.46714 36. BD*( 1) O 3- C 4 0.02562 0.28809 37. BD*( 1) C 4- C 5 0.02234 0.38508 38. BD*( 1) C 4- H 11 0.02417 0.45394 39. BD*( 1) C 4- H 12 0.01266 0.46828 40. BD*( 1) C 5- C 6 0.01429 0.38073 41. BD*( 1) C 5- H 9 0.01506 0.44871 42. BD*( 1) C 5- H 10 0.01098 0.45336 43. BD*( 1) C 6- H 7 0.01075 0.46153 44. BD*( 1) C 6- H 8 0.01451 0.45693 45. RY ( 1) C 1 0.00381 1.01301 46. RY ( 2) C 1 0.00136 0.81564 47. RY ( 3) C 1 0.00089 0.86797 48. RY ( 4) C 1 0.00037 1.74636 49. RY ( 5) C 1 0.00032 2.05318 50. RY ( 6) C 1 0.00016 1.87665 51. RY ( 7) C 1 0.00013 2.10686 52. RY ( 8) C 1 0.00006 2.11195 53. RY ( 9) C 1 0.00001 1.98396 54. RY (10) C 1 0.00001 3.77432 55. RY ( 1) C 2 0.01022 0.70600 56. RY ( 2) C 2 0.00811 0.86976 57. RY ( 3) C 2 0.00394 1.23880 58. RY ( 4) C 2 0.00270 2.07399 59. RY ( 5) C 2 0.00161 2.03444 60. RY ( 6) C 2 0.00135 1.94228 61. RY ( 7) C 2 0.00043 1.99968 62. RY ( 8) C 2 0.00021 2.35802 63. RY ( 9) C 2 0.00008 2.29812 64. RY (10) C 2 0.00003 3.17843 65. RY ( 1) O 3 0.00272 1.18530 66. RY ( 2) O 3 0.00226 1.15553 67. RY ( 3) O 3 0.00056 1.94051 68. RY ( 4) O 3 0.00036 1.89716 69. RY ( 5) O 3 0.00012 2.13015 70. RY ( 6) O 3 0.00007 2.19540 71. RY ( 7) O 3 0.00003 2.17095 72. RY ( 8) O 3 0.00002 2.45864 73. RY ( 9) O 3 0.00001 2.06331 74. RY (10) O 3 0.00000 2.89190 75. RY ( 1) C 4 0.00392 1.11045 76. RY ( 2) C 4 0.00324 0.79029 77. RY ( 3) C 4 0.00139 1.89067 78. RY ( 4) C 4 0.00079 1.29516 79. RY ( 5) C 4 0.00045 1.70871 80. RY ( 6) C 4 0.00024 1.99016 81. RY ( 7) C 4 0.00011 1.68920 82. RY ( 8) C 4 0.00009 2.05554 83. RY ( 9) C 4 0.00001 2.44932 84. RY (10) C 4 0.00001 3.30372 85. RY ( 1) C 5 0.00344 1.08581 86. RY ( 2) C 5 0.00114 0.99479 87. RY ( 3) C 5 0.00084 0.81011 88. RY ( 4) C 5 0.00034 1.73384 89. RY ( 5) C 5 0.00018 1.93105 90. RY ( 6) C 5 0.00013 1.98411 91. RY ( 7) C 5 0.00008 2.09909 92. RY ( 8) C 5 0.00003 1.95673 93. RY ( 9) C 5 0.00001 1.94119 94. RY (10) C 5 0.00000 3.74481 95. RY ( 1) C 6 0.00479 1.05930 96. RY ( 2) C 6 0.00142 0.97549 97. RY ( 3) C 6 0.00077 0.77475 98. RY ( 4) C 6 0.00038 1.76018 99. RY ( 5) C 6 0.00017 1.87345 100. RY ( 6) C 6 0.00010 2.27098 101. RY ( 7) C 6 0.00007 2.18639 102. RY ( 8) C 6 0.00002 1.88951 103. RY ( 9) C 6 0.00001 1.94461 104. RY (10) C 6 0.00000 3.60167 105. RY ( 1) H 7 0.00102 0.64752 106. RY ( 1) H 8 0.00244 0.67096 107. RY ( 1) H 9 0.00215 0.66723 108. RY ( 1) H 10 0.00127 0.64973 109. RY ( 1) H 11 0.00291 0.65928 110. RY ( 1) H 12 0.00091 0.61816 111. RY ( 1) F 13 0.00079 1.79605 112. RY ( 2) F 13 0.00058 1.92209 113. RY ( 3) F 13 0.00026 1.66118 114. RY ( 4) F 13 0.00003 2.27549 115. RY ( 5) F 13 0.00001 1.94516 116. RY ( 6) F 13 0.00001 2.72807 117. RY ( 7) F 13 0.00000 2.25388 118. RY ( 8) F 13 0.00000 2.77546 119. RY ( 9) F 13 0.00000 1.62932 120. RY (10) F 13 0.00000 2.15281 121. RY ( 1) H 14 0.00152 0.59081 122. RY ( 1) H 15 0.00185 0.66635 123. RY ( 1) H 16 0.00150 0.65118 ------------------------------- Total Lewis 55.52221 ( 99.1468%) Valence non-Lewis 0.39441 ( 0.7043%) Rydberg non-Lewis 0.08338 ( 0.1489%) ------------------------------- Total unit 1 56.00000 (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 : 2507169 words of 99942194 available 18 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 18 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 5.49 kcal/mol for reference 2 Reference 1: rho*=0.47779, f(w)=0.87372 converged after 42 iterations Reference 2: rho*=0.97687, f(w)=0.86351 converged after 20 iterations Multi-ref( 2): D(W)=0.03423, F(W)=0.00052 converged after 232 iterations 1 reference structure has low weight (<35.0% of 76.4%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.47779 0.01726 0.87372 0.91602 0.91602 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. F 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* 78.56 2 3.73 C 2- O 3, ( C 2- F 13), ( O 3), F 13 3 1.98 ( C 2- O 3), C 2- F 13, O 3, ( F 13) 4 0.98 O 3- C 4, ( C 4- H 11), ( O 3), H 11 5 0.97 ( C 1- C 2), C 2- F 13, C 1, ( F 13) 6 (2) 0.87 O 3- C 4, ( C 4- C 5), ( O 3), C 5 7 (2) 0.87 C 2- F 13, ( C 2- H 14), ( F 13), H 14 8 (2) 0.79 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 9 0.72 ( O 3- C 4), C 4- C 5, ( C 5- H 10), O 3 10 0.65 C 1- C 2, ( C 1- H 15), ( C 2- F 13), F 13 11 0.58 C 2- O 3, ( C 2- H 14), ( O 3- C 4), C 4 12 0.52 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 15 13 0.49 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 14 0.48 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 9 15 0.45 O 3- C 4, ( C 4- H 12), ( O 3), H 12 16 0.45 C 1- C 2, ( C 1- H 16), ( C 2- O 3), O 3 17 0.43 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 8 18 0.43 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 19 0.41 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 20 0.38 C 1- C 6, ( C 1- H 16), ( C 5- C 6), H 16 21 0.38 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 22 0.37 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 23 0.37 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 24 0.35 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 11 25 0.35 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 26 0.34 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 27 0.34 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 28 0.33 C 1- C 2, ( C 1- C 6), ( C 2- H 14), C 6 29 0.33 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 30 0.30 C 1- C 2, ( C 1- H 16), ( C 2- O 3), H 16 31 0.30 ( C 2- O 3), O 3- C 4, ( C 4- H 12), C 2 32 0.30 C 4- C 5, ( C 4- H 12), ( C 5- C 6), H 12 33 0.29 C 2- O 3, ( C 2- H 14), ( O 3), H 14 34 0.26 C 1- C 2, ( C 1- C 6), ( C 2- H 14), H 14 35 0.25 ( O 3- C 4), C 4- C 5, ( C 5- H 10), H 10 36 0.21 C 1- C 2, ( C 1- H 15), ( C 2- F 13), H 15 37 0.17 C 2- O 3, ( C 2- H 14), ( O 3- C 4), H 14 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0214 0.9972 0.0000 0.0000 0.0000 1.0115 0.0000 0.0000 0.0000 c --- 0.9527 0.0000 0.0000 0.0000 0.9770 0.0000 0.0000 0.0000 i --- 0.0446 0.0000 0.0000 0.0000 0.0345 0.0000 0.0000 0.0000 2. C t 0.9972 0.0067 1.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9527 --- 0.6221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0446 --- 0.4031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0252 1.9604 1.0087 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6221 --- 0.6290 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4031 --- 0.3797 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0087 0.0095 1.0087 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6290 --- 0.9708 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3797 --- 0.0379 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0087 0.0136 1.0074 0.0000 0.0000 0.9843 c 0.0000 0.0000 0.0000 0.9708 --- 0.9814 0.0000 0.0000 0.7504 i 0.0000 0.0000 0.0000 0.0379 --- 0.0260 0.0000 0.0000 0.2339 6. C t 1.0115 0.0000 0.0000 0.0000 1.0074 0.0067 0.9856 0.9831 0.0000 c 0.9770 0.0000 0.0000 0.0000 0.9814 --- 0.7433 0.7438 0.0000 i 0.0345 0.0000 0.0000 0.0000 0.0260 --- 0.2424 0.2394 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9856 0.0069 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7433 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2424 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9831 0.0000 0.0085 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7438 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2394 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9843 0.0000 0.0000 0.0000 0.0080 c 0.0000 0.0000 0.0000 0.0000 0.7504 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2339 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7425 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2397 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9819 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2226 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7535 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2325 0.0000 0.0000 0.0000 0.0000 0.0000 13. F t 0.0000 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9750 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 0.2184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2472 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 0.9818 0.9837 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7448 0.7365 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2370 0.2472 2. C t 0.0000 0.0000 0.0000 0.9922 0.9750 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.5011 0.7567 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.4911 0.2184 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 0.9819 0.9860 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7593 0.7535 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2226 0.2325 0.0000 0.0000 0.0000 0.0000 5. C t 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2397 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 0.0068 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 0.0133 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 0.0075 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. F t 0.0000 0.0000 0.0000 3.0056 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 0.0159 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 0.0073 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 0.0068 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 3.9743 3.4110 0.5633 2. C 3.9897 2.8326 1.1572 3. O 2.0340 1.2511 0.7829 4. C 3.9854 3.1126 0.8728 5. C 3.9826 3.4451 0.5375 6. C 3.9877 3.4455 0.5422 7. H 0.9856 0.7433 0.2424 8. H 0.9831 0.7438 0.2394 9. H 0.9843 0.7504 0.2339 10. H 0.9822 0.7425 0.2397 11. H 0.9819 0.7593 0.2226 12. H 0.9860 0.7535 0.2325 13. F 0.9922 0.5011 0.4911 14. H 0.9750 0.7567 0.2184 15. H 0.9818 0.7448 0.2370 16. H 0.9837 0.7365 0.2472 $NRTSTR STR ! Wgt = 78.56% 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 2655636 words Maximum scratch memory used by G09NBO was 85218 words Read Unf file /scratch/webmo-13362/152944/Gau-1773.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H9OF ax C1 NAtoms= 16 NBasis= 123 NBsUse= 123 ICharg= 0 Multip= 1 NE= 56 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= -371.015318101 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C5H9F1O1\BESSELMAN\05-Sep-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H9OF ax C1\\0,1\C\C,1,1.525690743\O,2,1.388079571,1,113.4494389\C, 3,1.439093539,2,114.2247147,1,55.87737045,0\C,4,1.527705175,3,111.7576 979,2,-56.78041363,0\C,1,1.535238312,2,110.6348796,3,-53.18872573,0\H, 6,1.095957613,1,110.3962776,2,174.1959025,0\H,6,1.097205358,1,109.0671 691,2,-68.38939211,0\H,5,1.09830075,6,109.8030206,1,66.99349814,0\H,5, 1.097343562,6,111.1218212,1,-174.4885349,0\H,4,1.097799355,3,109.01405 12,2,65.86854815,0\H,4,1.093050619,3,104.967643,2,-178.2086632,0\F,2,1 .403460981,1,107.7294991,6,68.53758885,0\H,2,1.094393749,1,112.8246879 ,6,-173.6422529,0\H,1,1.097676137,2,107.6887063,3,67.3198506,0\H,1,1.0 95590958,2,109.011508,3,-176.2381899,0\\Version=EM64L-G09RevD.01\State =1-A\HF=-371.0153181\RMSD=5.556e-09\Dipole=0.3022518,-0.0418139,-0.674 0297\Quadrupole=0.5816981,0.5749493,-1.1566473,2.3099995,0.6988417,0.3 363072\PG=C01 [X(C5H9F1O1)]\\@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 1 minutes 7.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 08:00:26 2017.