Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36977/Gau-8653.inp -scrdir=/home/scan-user-1/run/36977/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 8654. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 4-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5098284.cx1/rwf ------------------------------------------------------ # freq b3lyp/6-31g(d) geom=connectivity pop=(full,nbo) ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 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 1 B6 6 A5 5 D4 0 H 3 B7 2 A6 1 D5 0 H 5 B8 4 A7 3 D6 0 F 4 B9 3 A8 2 D7 0 F 2 B10 1 A9 6 D8 0 F 6 B11 1 A10 2 D9 0 Variables: B1 1.39084 B2 1.39085 B3 1.39084 B4 1.39081 B5 1.39081 B6 1.08283 B7 1.08282 B8 1.08283 B9 1.34527 B10 1.34525 B11 1.34526 A1 122.98783 A2 117.0129 A3 122.98385 A4 117.01431 A5 121.49511 A6 121.50055 A7 121.49047 A8 118.50834 A9 118.50198 A10 118.50446 D1 -0.00695 D2 0.00392 D3 0.00376 D4 -180. D5 179.99437 D6 180. D7 180. D8 179.9902 D9 179.99571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3908 calculate D2E/DX2 analytically ! ! B2 1.3908 calculate D2E/DX2 analytically ! ! B3 1.3908 calculate D2E/DX2 analytically ! ! B4 1.3908 calculate D2E/DX2 analytically ! ! B5 1.3908 calculate D2E/DX2 analytically ! ! B6 1.0828 calculate D2E/DX2 analytically ! ! B7 1.0828 calculate D2E/DX2 analytically ! ! B8 1.0828 calculate D2E/DX2 analytically ! ! B9 1.3453 calculate D2E/DX2 analytically ! ! B10 1.3453 calculate D2E/DX2 analytically ! ! B11 1.3453 calculate D2E/DX2 analytically ! ! A1 122.9878 calculate D2E/DX2 analytically ! ! A2 117.0129 calculate D2E/DX2 analytically ! ! A3 122.9838 calculate D2E/DX2 analytically ! ! A4 117.0143 calculate D2E/DX2 analytically ! ! A5 121.4951 calculate D2E/DX2 analytically ! ! A6 121.5005 calculate D2E/DX2 analytically ! ! A7 121.4905 calculate D2E/DX2 analytically ! ! A8 118.5083 calculate D2E/DX2 analytically ! ! A9 118.502 calculate D2E/DX2 analytically ! ! A10 118.5045 calculate D2E/DX2 analytically ! ! D1 -0.007 calculate D2E/DX2 analytically ! ! D2 0.0039 calculate D2E/DX2 analytically ! ! D3 0.0038 calculate D2E/DX2 analytically ! ! D4 -180.0 calculate D2E/DX2 analytically ! ! D5 179.9944 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ! D7 180.0 calculate D2E/DX2 analytically ! ! D8 179.9902 calculate D2E/DX2 analytically ! ! D9 179.9957 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.390841 3 6 0 1.166624 0.000000 2.148103 4 6 0 2.371132 -0.000150 1.452700 5 6 0 2.443548 -0.000217 0.063773 6 6 0 1.239067 -0.000081 -0.631726 7 1 0 -0.923360 0.000105 -0.565627 8 1 0 1.138519 0.000091 3.230562 9 1 0 3.395103 -0.000334 -0.453006 10 9 0 3.518258 -0.000155 2.155450 11 9 0 -1.182210 0.000280 2.032781 12 9 0 1.274050 -0.000172 -1.976535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390841 0.000000 3 C 2.444454 1.390847 0.000000 4 C 2.780756 2.371939 1.390836 0.000000 5 C 2.444380 2.780653 2.444374 1.390813 0.000000 6 C 1.390814 2.371932 2.780772 2.372004 1.390861 7 H 1.082833 2.163413 3.425253 3.863589 3.425231 8 H 3.425311 2.163515 1.082824 2.163360 3.425150 9 H 3.425192 3.863482 3.425184 2.163384 1.082829 10 F 4.126028 3.600384 2.351646 1.345272 2.351619 11 F 2.351557 1.345254 2.351663 3.600379 4.125907 12 F 2.351573 3.600336 4.126036 3.600450 2.351719 6 7 8 9 10 6 C 0.000000 7 H 2.163436 0.000000 8 H 3.863596 4.319999 0.000000 9 H 2.163431 4.319931 4.319820 0.000000 10 F 3.600425 5.208860 2.611326 2.611362 0.000000 11 F 3.600302 2.611269 2.611601 5.208736 4.702068 12 F 1.345264 2.611374 5.208860 2.611514 4.702102 11 12 11 F 0.000000 12 F 4.701896 0.000000 Stoichiometry C6H3F3 Framework group C1[X(C6H3F3)] Deg. of freedom 30 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 -1.393180 0.225256 0.000024 2 6 0 -0.486613 1.280042 0.000091 3 6 0 0.891725 1.093914 0.000022 4 6 0 1.351927 -0.218579 0.000030 5 6 0 0.501526 -1.319115 0.000023 6 6 0 -0.865263 -1.061472 -0.000037 7 1 0 -2.462120 0.398153 -0.000025 8 1 0 1.575971 1.933149 -0.000015 9 1 0 0.886324 -2.331266 0.000030 10 9 0 2.679946 -0.433338 -0.000036 11 9 0 -0.964752 2.537455 -0.000051 12 9 0 -1.715296 -2.104151 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7486218 1.7484531 0.8742687 Standard basis: 6-31G(d) (6D, 7F) There are 141 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 141 basis functions, 264 primitive gaussians, 141 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.2716902151 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 141 RedAO= T NBF= 141 NBsUse= 141 1.00D-06 NBFU= 141 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=51726325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -529.946552063 A.U. after 13 cycles Convg = 0.4789D-08 -V/T = 2.0079 Range of M.O.s used for correlation: 1 141 NBasis= 141 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 141 NOA= 33 NOB= 33 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10954546D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=50938777. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 9.14D-15 2.56D-09 XBig12= 9.01D+01 5.85D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 9.14D-15 2.56D-09 XBig12= 1.36D+01 6.67D-01. 36 vectors produced by pass 2 Test12= 9.14D-15 2.56D-09 XBig12= 1.46D-01 6.16D-02. 36 vectors produced by pass 3 Test12= 9.14D-15 2.56D-09 XBig12= 8.80D-04 6.67D-03. 36 vectors produced by pass 4 Test12= 9.14D-15 2.56D-09 XBig12= 9.49D-07 1.88D-04. 35 vectors produced by pass 5 Test12= 9.14D-15 2.56D-09 XBig12= 7.31D-10 3.75D-06. 10 vectors produced by pass 6 Test12= 9.14D-15 2.56D-09 XBig12= 7.32D-13 1.33D-07. 2 vectors produced by pass 7 Test12= 9.14D-15 2.56D-09 XBig12= 1.01D-15 4.11D-09. Inverted reduced A of dimension 227 with in-core refinement. Isotropic polarizability for W= 0.000000 56.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.72038 -24.72038 -24.72037 -10.29640 -10.29640 Alpha occ. eigenvalues -- -10.29640 -10.21005 -10.21005 -10.21004 -1.23363 Alpha occ. eigenvalues -- -1.23288 -1.23287 -0.88408 -0.77203 -0.77202 Alpha occ. eigenvalues -- -0.64399 -0.64398 -0.57682 -0.54351 -0.52270 Alpha occ. eigenvalues -- -0.50825 -0.50824 -0.48650 -0.46612 -0.46612 Alpha occ. eigenvalues -- -0.44334 -0.44333 -0.39145 -0.39143 -0.37368 Alpha occ. eigenvalues -- -0.35336 -0.26075 -0.26075 Alpha virt. eigenvalues -- -0.01354 -0.01353 0.06586 0.13082 0.13082 Alpha virt. eigenvalues -- 0.14971 0.15242 0.19366 0.19367 0.26286 Alpha virt. eigenvalues -- 0.26288 0.41578 0.41580 0.41852 0.43644 Alpha virt. eigenvalues -- 0.48905 0.50624 0.51847 0.51847 0.57573 Alpha virt. eigenvalues -- 0.57574 0.59225 0.59225 0.64694 0.64694 Alpha virt. eigenvalues -- 0.64993 0.66984 0.74017 0.79482 0.79485 Alpha virt. eigenvalues -- 0.82867 0.84000 0.84001 0.90824 0.90827 Alpha virt. eigenvalues -- 0.93610 1.01508 1.09207 1.09207 1.16274 Alpha virt. eigenvalues -- 1.18253 1.18258 1.19961 1.20031 1.23202 Alpha virt. eigenvalues -- 1.23204 1.34553 1.34554 1.35435 1.40925 Alpha virt. eigenvalues -- 1.42092 1.42093 1.42974 1.42976 1.49577 Alpha virt. eigenvalues -- 1.49578 1.55815 1.70656 1.73023 1.81467 Alpha virt. eigenvalues -- 1.81467 1.81530 1.82546 1.83146 1.83149 Alpha virt. eigenvalues -- 1.89090 1.89092 1.91046 1.91048 1.92601 Alpha virt. eigenvalues -- 1.96567 1.96570 1.98803 2.06133 2.06133 Alpha virt. eigenvalues -- 2.13348 2.15408 2.19515 2.19516 2.30376 Alpha virt. eigenvalues -- 2.30379 2.33100 2.33106 2.46335 2.46337 Alpha virt. eigenvalues -- 2.49927 2.49930 2.58804 2.62742 2.64629 Alpha virt. eigenvalues -- 2.66018 2.66022 2.99501 2.99504 3.07165 Alpha virt. eigenvalues -- 3.07167 3.11914 3.18311 3.41719 4.06359 Alpha virt. eigenvalues -- 4.06690 4.06692 4.29853 4.29853 4.47295 Alpha virt. eigenvalues -- 5.01346 5.46879 5.46893 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.72038 -24.72038 -24.72037 -10.29640 -10.29640 1 1 C 1S 0.00001 0.00001 0.00001 0.00340 0.00241 2 2S 0.00020 0.00020 0.00006 -0.00077 -0.00057 3 2PX 0.00000 0.00000 0.00000 -0.00025 -0.00024 4 2PY 0.00001 -0.00001 0.00000 0.00020 -0.00019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00107 -0.00106 -0.00090 0.01295 0.00947 7 3PX -0.00088 -0.00098 -0.00046 0.00738 0.00558 8 3PY 0.00049 -0.00019 0.00008 -0.00158 -0.00038 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00005 -0.00007 0.00000 -0.00023 -0.00017 11 4YY -0.00014 -0.00012 -0.00003 -0.00053 -0.00037 12 4ZZ 0.00003 0.00003 0.00002 -0.00036 -0.00026 13 4XY 0.00001 -0.00004 0.00000 -0.00005 -0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00003 0.00000 0.15163 0.96772 17 2S -0.00003 0.00011 -0.00003 0.00757 0.04783 18 2PX -0.00003 -0.00024 0.00003 -0.00004 -0.00051 19 2PY -0.00001 0.00064 0.00000 0.00026 0.00128 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00073 0.00115 0.00072 -0.00942 -0.01842 22 3PX 0.00033 0.00059 -0.00003 -0.00040 -0.00363 23 3PY -0.00033 -0.00156 -0.00045 0.00370 0.00860 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 0.00011 0.00004 -0.00134 -0.00852 26 4YY 0.00002 0.00042 0.00002 -0.00122 -0.00784 27 4ZZ 0.00000 -0.00009 0.00000 -0.00142 -0.00905 28 4XY 0.00001 -0.00016 0.00001 0.00000 -0.00037 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00001 0.00001 0.00064 0.00339 32 2S 0.00007 0.00020 0.00020 -0.00042 -0.00069 33 2PX 0.00000 0.00001 0.00000 0.00009 0.00028 34 2PY 0.00000 0.00000 0.00001 0.00010 0.00010 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00092 -0.00106 -0.00106 0.00564 0.01206 37 3PX 0.00030 0.00086 0.00033 -0.00252 -0.00462 38 3PY 0.00037 0.00052 0.00094 -0.00304 -0.00507 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 -0.00013 -0.00008 -0.00009 -0.00041 41 4YY -0.00001 -0.00007 -0.00012 -0.00008 -0.00034 42 4ZZ 0.00002 0.00003 0.00003 -0.00018 -0.00033 43 4XY 0.00002 0.00004 0.00005 0.00002 0.00018 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00003 0.09117 0.15039 47 2S -0.00003 -0.00003 0.00011 0.00458 0.00749 48 2PX -0.00001 0.00000 0.00068 0.00018 0.00023 49 2PY -0.00003 0.00003 -0.00011 0.00002 -0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00073 0.00073 0.00115 -0.00864 -0.00778 52 3PX -0.00039 -0.00044 -0.00164 0.00323 0.00283 53 3PY 0.00025 -0.00012 0.00027 0.00036 -0.00167 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 0.00002 0.00046 -0.00075 -0.00124 56 4YY 0.00004 0.00004 0.00007 -0.00079 -0.00130 57 4ZZ 0.00000 0.00000 -0.00009 -0.00086 -0.00141 58 4XY 0.00001 0.00000 -0.00008 0.00003 -0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 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0.00000 0.00002 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00002 0.00000 0.00000 0.00001 136 137 138 139 140 V V V V V Eigenvalues -- 4.29853 4.29853 4.47295 5.01346 5.46879 1 1 C 1S 0.28314 -0.06272 -0.11987 0.16814 -0.03673 2 2S -1.72259 0.38163 1.02468 -0.42131 0.02709 3 2PX 0.14727 -0.06196 -0.07713 0.18354 -0.02404 4 2PY -0.06314 -0.16748 0.01251 -0.02966 0.01994 5 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 6 3S -1.33560 0.29583 -1.01642 -5.11193 2.71984 7 3PX 0.02044 0.04476 -1.69609 -3.40212 1.87351 8 3PY 0.06283 0.29130 0.27444 0.55060 -0.02372 9 3PZ 0.00001 -0.00003 -0.00008 -0.00009 0.00004 10 4XX 1.18038 -0.30055 -0.66962 0.50021 -0.04111 11 4YY 1.33014 -0.25562 -0.78513 0.80010 -0.25201 12 4ZZ 1.05437 -0.23357 -0.41867 0.55616 -0.11544 13 4XY -0.00314 -0.13515 -0.02213 0.05752 -0.01579 14 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 15 4YZ 0.00002 0.00000 -0.00003 0.00002 0.00001 16 2 C 1S -0.06529 0.20695 0.08088 -0.21328 0.06806 17 2S 0.41917 -1.32877 -0.71008 0.77592 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0.00000 0.00000 0.00000 141 141 4YZ 0.00079 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.69879 3 2PX 0.75656 4 2PY 0.74474 5 2PZ 0.62758 6 3S 0.53953 7 3PX 0.19225 8 3PY 0.24382 9 3PZ 0.47385 10 4XX 0.01357 11 4YY 0.00139 12 4ZZ -0.02490 13 4XY 0.01056 14 4XZ 0.00276 15 4YZ 0.00554 16 2 C 1S 1.99210 17 2S 0.71762 18 2PX 0.78206 19 2PY 0.59631 20 2PZ 0.60252 21 3S 0.41979 22 3PX 0.04484 23 3PY 0.04793 24 3PZ 0.36389 25 4XX 0.00263 26 4YY 0.00818 27 4ZZ -0.02626 28 4XY 0.02455 29 4XZ 0.00935 30 4YZ 0.01374 31 3 C 1S 1.99180 32 2S 0.69880 33 2PX 0.74938 34 2PY 0.75190 35 2PZ 0.62758 36 3S 0.53949 37 3PX 0.22347 38 3PY 0.21254 39 3PZ 0.47385 40 4XX 0.00608 41 4YY 0.00866 42 4ZZ -0.02490 43 4XY 0.01078 44 4XZ 0.00444 45 4YZ 0.00385 46 4 C 1S 1.99210 47 2S 0.71762 48 2PX 0.57126 49 2PY 0.80712 50 2PZ 0.60252 51 3S 0.41976 52 3PX 0.04832 53 3PY 0.04450 54 3PZ 0.36390 55 4XX 0.00944 56 4YY 0.00238 57 4ZZ -0.02626 58 4XY 0.02352 59 4XZ 0.01433 60 4YZ 0.00876 61 5 C 1S 1.99180 62 2S 0.69878 63 2PX 0.74597 64 2PY 0.75531 65 2PZ 0.62759 66 3S 0.53951 67 3PX 0.23836 68 3PY 0.19775 69 3PZ 0.47387 70 4XX 0.00264 71 4YY 0.01223 72 4ZZ -0.02491 73 4XY 0.01065 74 4XZ 0.00524 75 4YZ 0.00305 76 6 C 1S 1.99210 77 2S 0.71764 78 2PX 0.71423 79 2PY 0.66414 80 2PZ 0.60251 81 3S 0.41972 82 3PX 0.04596 83 3PY 0.04679 84 3PZ 0.36388 85 4XX 0.00388 86 4YY 0.00537 87 4ZZ -0.02626 88 4XY 0.02609 89 4XZ 0.01095 90 4YZ 0.01214 91 7 H 1S 0.52311 92 2S 0.30926 93 8 H 1S 0.52311 94 2S 0.30925 95 9 H 1S 0.52311 96 2S 0.30924 97 10 F 1S 1.99315 98 2S 0.94866 99 2PX 0.93662 100 2PY 1.19842 101 2PZ 1.17540 102 3S 0.97631 103 3PX 0.56535 104 3PY 0.72156 105 3PZ 0.72043 106 4XX 0.03117 107 4YY 0.00715 108 4ZZ 0.00680 109 4XY 0.00467 110 4XZ 0.00475 111 4YZ 0.00020 112 11 F 1S 1.99315 113 2S 0.94865 114 2PX 1.17059 115 2PY 0.96445 116 2PZ 1.17540 117 3S 0.97633 118 3PX 0.70497 119 3PY 0.58195 120 3PZ 0.72042 121 4XX 0.00936 122 4YY 0.02827 123 4ZZ 0.00679 124 4XY 0.00536 125 4XZ 0.00068 126 4YZ 0.00427 127 12 F 1S 1.99315 128 2S 0.94865 129 2PX 1.09530 130 2PY 1.03974 131 2PZ 1.17540 132 3S 0.97634 133 3PX 0.66004 134 3PY 0.62688 135 3PZ 0.72042 136 4XX 0.01574 137 4YY 0.02084 138 4ZZ 0.00679 139 4XY 0.00640 140 4XZ 0.00199 141 4YZ 0.00296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383322 0.418131 -0.100463 -0.025620 -0.100460 0.418117 2 C 0.418131 4.518962 0.418096 0.020218 -0.025626 0.020211 3 C -0.100463 0.418096 5.383288 0.418120 -0.100469 -0.025625 4 C -0.025620 0.020218 0.418120 4.518894 0.418177 0.020219 5 C -0.100460 -0.025626 -0.100469 0.418177 5.383305 0.418143 6 C 0.418117 0.020211 -0.025625 0.020219 0.418143 4.518839 7 H 0.346125 -0.033778 0.006036 -0.000182 0.006035 -0.033779 8 H 0.006034 -0.033794 0.346120 -0.033784 0.006038 -0.000182 9 H 0.006037 -0.000182 0.006038 -0.033776 0.346115 -0.033786 10 F 0.000088 0.002858 -0.036762 0.291305 -0.036759 0.002858 11 F -0.036750 0.291289 -0.036758 0.002857 0.000088 0.002859 12 F -0.036759 0.002858 0.000088 0.002857 -0.036756 0.291281 7 8 9 10 11 12 1 C 0.346125 0.006034 0.006037 0.000088 -0.036750 -0.036759 2 C -0.033778 -0.033794 -0.000182 0.002858 0.291289 0.002858 3 C 0.006036 0.346120 0.006038 -0.036762 -0.036758 0.000088 4 C -0.000182 -0.033784 -0.033776 0.291305 0.002857 0.002857 5 C 0.006035 0.006038 0.346115 -0.036759 0.000088 -0.036756 6 C -0.033779 -0.000182 -0.033786 0.002858 0.002859 0.291281 7 H 0.544883 -0.000102 -0.000103 0.000001 -0.001382 -0.001382 8 H -0.000102 0.544897 -0.000103 -0.001380 -0.001381 0.000001 9 H -0.000103 -0.000103 0.544874 -0.001382 0.000001 -0.001380 10 F 0.000001 -0.001380 -0.001382 9.069798 -0.000001 -0.000001 11 F -0.001382 -0.001381 0.000001 -0.000001 9.069813 -0.000001 12 F -0.001382 0.000001 -0.001380 -0.000001 -0.000001 9.069824 Mulliken atomic charges: 1 1 C -0.277802 2 C 0.400757 3 C -0.277708 4 C 0.400714 5 C -0.277831 6 C 0.400846 7 H 0.167628 8 H 0.167636 9 H 0.167648 10 F -0.290623 11 F -0.290635 12 F -0.290631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.110174 2 C 0.400757 3 C -0.110072 4 C 0.400714 5 C -0.110184 6 C 0.400846 10 F -0.290623 11 F -0.290635 12 F -0.290631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.274379 2 C 0.697753 3 C -0.274547 4 C 0.697700 5 C -0.274445 6 C 0.697552 7 H 0.088168 8 H 0.088203 9 H 0.088201 10 F -0.511375 11 F -0.511434 12 F -0.511397 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.186211 2 C 0.697753 3 C -0.186344 4 C 0.697700 5 C -0.186244 6 C 0.697552 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 F -0.511375 11 F -0.511434 12 F -0.511397 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1134.5397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7623 YY= -48.7625 ZZ= -48.7469 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0051 YY= -0.0053 ZZ= 0.0103 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0078 YYY= -6.7874 ZZZ= -0.0012 XYY= 13.0077 XXY= 6.7881 XXZ= -0.0004 XZZ= -0.0005 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.5267 YYYY= -577.4815 ZZZZ= -43.0534 XXXY= -0.0001 XXXZ= 0.0007 YYYX= -0.0007 YYYZ= -0.0009 ZZZX= -0.0002 ZZZY= -0.0009 XXYY= -192.5008 XXZZ= -102.9480 YYZZ= -102.9401 XXYZ= -0.0006 YYXZ= -0.0004 ZZXY= -0.0002 N-N= 4.222716902151D+02 E-N=-2.092287656665D+03 KE= 5.258161437431D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.720378 37.081817 2 O -24.720376 37.081816 3 O -24.720373 37.081816 4 O -10.296403 15.886703 5 O -10.296400 15.886595 6 O -10.296397 15.886530 7 O -10.210052 15.877556 8 O -10.210049 15.877731 9 O -10.210043 15.878815 10 O -1.233628 3.614625 11 O -1.232877 3.639262 12 O -1.232873 3.639260 13 O -0.884076 1.676490 14 O -0.772027 1.882119 15 O -0.772016 1.882086 16 O -0.643986 2.108095 17 O -0.643976 2.108040 18 O -0.576818 2.669649 19 O -0.543511 1.822584 20 O -0.522704 1.358695 21 O -0.508248 2.490604 22 O -0.508243 2.490597 23 O -0.486497 2.158938 24 O -0.466123 2.728598 25 O -0.466121 2.728570 26 O -0.443341 2.160761 27 O -0.443335 2.160980 28 O -0.391447 2.433395 29 O -0.391434 2.433261 30 O -0.373683 2.981208 31 O -0.353357 2.022898 32 O -0.260754 1.589014 33 O -0.260747 1.588965 34 V -0.013536 1.711740 35 V -0.013531 1.711704 36 V 0.065858 1.986633 37 V 0.130817 1.498570 38 V 0.130818 1.498591 39 V 0.149712 1.988951 40 V 0.152421 1.981963 41 V 0.193662 2.065462 42 V 0.193669 2.065392 43 V 0.262862 2.267577 44 V 0.262880 2.267638 45 V 0.415783 2.610889 46 V 0.415804 2.610878 47 V 0.418525 1.480345 48 V 0.436437 2.538146 49 V 0.489050 1.972115 50 V 0.506240 1.690067 51 V 0.518467 2.467533 52 V 0.518474 2.467536 53 V 0.575733 2.055851 54 V 0.575743 2.055853 55 V 0.592249 2.120762 56 V 0.592254 2.120765 57 V 0.646935 2.169981 58 V 0.646944 2.169984 59 V 0.649926 3.146583 60 V 0.669844 3.205498 61 V 0.740174 2.145485 62 V 0.794823 2.308848 63 V 0.794850 2.308812 64 V 0.828669 2.321387 65 V 0.840003 2.657856 66 V 0.840011 2.657886 67 V 0.908241 2.388290 68 V 0.908269 2.388262 69 V 0.936098 2.839512 70 V 1.015077 2.501644 71 V 1.092071 2.584607 72 V 1.092074 2.584538 73 V 1.162739 4.025033 74 V 1.182528 2.958052 75 V 1.182581 2.958075 76 V 1.199609 2.383737 77 V 1.200309 3.082819 78 V 1.232025 4.308327 79 V 1.232040 4.308361 80 V 1.345533 3.140752 81 V 1.345544 3.140676 82 V 1.354355 3.848382 83 V 1.409249 2.981121 84 V 1.420915 2.660271 85 V 1.420929 2.660321 86 V 1.429743 2.735226 87 V 1.429756 2.735153 88 V 1.495767 3.728962 89 V 1.495780 3.728954 90 V 1.558146 3.363526 91 V 1.706564 3.273671 92 V 1.730226 3.501070 93 V 1.814670 2.825704 94 V 1.814673 2.825707 95 V 1.815302 2.813883 96 V 1.825463 3.137621 97 V 1.831465 2.993834 98 V 1.831488 2.993572 99 V 1.890897 3.691837 100 V 1.890924 3.691622 101 V 1.910464 3.753286 102 V 1.910479 3.753237 103 V 1.926014 3.011209 104 V 1.965673 3.237619 105 V 1.965705 3.237667 106 V 1.988027 3.265014 107 V 2.061325 3.365976 108 V 2.061331 3.366011 109 V 2.133484 3.585371 110 V 2.154077 3.671906 111 V 2.195146 3.771205 112 V 2.195160 3.771282 113 V 2.303760 3.601258 114 V 2.303792 3.601297 115 V 2.330997 4.258929 116 V 2.331057 4.258971 117 V 2.463354 3.730810 118 V 2.463368 3.730832 119 V 2.499275 4.454093 120 V 2.499303 4.454166 121 V 2.588041 3.874103 122 V 2.627422 4.892020 123 V 2.646286 3.969691 124 V 2.660185 4.569274 125 V 2.660218 4.569328 126 V 2.995006 5.303626 127 V 2.995044 5.304171 128 V 3.071648 5.314048 129 V 3.071673 5.313597 130 V 3.119139 5.602668 131 V 3.183113 5.038524 132 V 3.417189 5.283840 133 V 4.063585 10.208070 134 V 4.066900 10.294323 135 V 4.066917 10.294348 136 V 4.298529 10.318411 137 V 4.298533 10.318388 138 V 4.472954 11.405047 139 V 5.013460 11.923219 140 V 5.468786 14.051729 141 V 5.468933 14.052185 Total kinetic energy from orbitals= 5.258161437431D+02 Exact polarizability: 72.721 0.000 72.718 0.000 0.000 24.007 Approx polarizability: 125.024 0.002 125.017 0.000 0.002 35.970 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 60291 in NPA, 80106 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99889 -10.06536 2 C 1 S Val( 2S) 0.98721 -0.20866 3 C 1 S Ryd( 3S) 0.00063 1.20102 4 C 1 S Ryd( 4S) 0.00008 3.99831 5 C 1 px Val( 2p) 1.21916 -0.08961 6 C 1 px Ryd( 3p) 0.00381 1.13130 7 C 1 py Val( 2p) 1.06906 -0.07879 8 C 1 py Ryd( 3p) 0.00632 0.73598 9 C 1 pz Val( 2p) 1.10000 -0.13316 10 C 1 pz Ryd( 3p) 0.00103 0.60689 11 C 1 dxy Ryd( 3d) 0.00068 2.39662 12 C 1 dxz Ryd( 3d) 0.00058 1.79899 13 C 1 dyz Ryd( 3d) 0.00045 1.92538 14 C 1 dx2y2 Ryd( 3d) 0.00056 2.42959 15 C 1 dz2 Ryd( 3d) 0.00049 2.34032 16 C 2 S Cor( 1S) 1.99849 -10.17050 17 C 2 S Val( 2S) 0.84218 -0.18213 18 C 2 S Ryd( 3S) 0.00137 1.32810 19 C 2 S Ryd( 4S) 0.00021 3.72457 20 C 2 px Val( 2p) 1.01160 -0.06139 21 C 2 px Ryd( 3p) 0.00675 0.86714 22 C 2 py Val( 2p) 0.69503 -0.05677 23 C 2 py Ryd( 3p) 0.01048 0.85647 24 C 2 pz Val( 2p) 0.97954 -0.14211 25 C 2 pz Ryd( 3p) 0.00110 0.60805 26 C 2 dxy Ryd( 3d) 0.00180 2.46805 27 C 2 dxz Ryd( 3d) 0.00102 1.90652 28 C 2 dyz Ryd( 3d) 0.00200 1.93635 29 C 2 dx2y2 Ryd( 3d) 0.00185 2.47554 30 C 2 dz2 Ryd( 3d) 0.00053 2.39581 31 C 3 S Cor( 1S) 1.99889 -10.06537 32 C 3 S Val( 2S) 0.98722 -0.20866 33 C 3 S Ryd( 3S) 0.00063 1.20110 34 C 3 S Ryd( 4S) 0.00008 3.99824 35 C 3 px Val( 2p) 1.12816 -0.08304 36 C 3 px Ryd( 3p) 0.00533 0.89177 37 C 3 py Val( 2p) 1.16002 -0.08534 38 C 3 py Ryd( 3p) 0.00480 0.97555 39 C 3 pz Val( 2p) 1.10000 -0.13316 40 C 3 pz Ryd( 3p) 0.00103 0.60689 41 C 3 dxy Ryd( 3d) 0.00055 2.43200 42 C 3 dxz Ryd( 3d) 0.00050 1.87560 43 C 3 dyz Ryd( 3d) 0.00053 1.84876 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.39419 45 C 3 dz2 Ryd( 3d) 0.00049 2.34034 46 C 4 S Cor( 1S) 1.99849 -10.17050 47 C 4 S Val( 2S) 0.84216 -0.18212 48 C 4 S Ryd( 3S) 0.00137 1.32812 49 C 4 S Ryd( 4S) 0.00021 3.72457 50 C 4 px Val( 2p) 0.65234 -0.05615 51 C 4 px Ryd( 3p) 0.01098 0.85505 52 C 4 py Val( 2p) 1.05431 -0.06202 53 C 4 py Ryd( 3p) 0.00624 0.86852 54 C 4 pz Val( 2p) 0.97954 -0.14211 55 C 4 pz Ryd( 3p) 0.00110 0.60803 56 C 4 dxy Ryd( 3d) 0.00168 2.44610 57 C 4 dxz Ryd( 3d) 0.00213 1.94038 58 C 4 dyz Ryd( 3d) 0.00089 1.90250 59 C 4 dx2y2 Ryd( 3d) 0.00197 2.49751 60 C 4 dz2 Ryd( 3d) 0.00053 2.39582 61 C 5 S Cor( 1S) 1.99889 -10.06536 62 C 5 S Val( 2S) 0.98721 -0.20867 63 C 5 S Ryd( 3S) 0.00063 1.20111 64 C 5 S Ryd( 4S) 0.00008 3.99824 65 C 5 px Val( 2p) 1.08500 -0.07994 66 C 5 px Ryd( 3p) 0.00605 0.77800 67 C 5 py Val( 2p) 1.20323 -0.08846 68 C 5 py Ryd( 3p) 0.00408 1.08933 69 C 5 pz Val( 2p) 1.10002 -0.13317 70 C 5 pz Ryd( 3p) 0.00103 0.60689 71 C 5 dxy Ryd( 3d) 0.00063 2.41070 72 C 5 dxz Ryd( 3d) 0.00046 1.91195 73 C 5 dyz Ryd( 3d) 0.00057 1.81241 74 C 5 dx2y2 Ryd( 3d) 0.00061 2.41552 75 C 5 dz2 Ryd( 3d) 0.00049 2.34031 76 C 6 S Cor( 1S) 1.99849 -10.17050 77 C 6 S Val( 2S) 0.84216 -0.18212 78 C 6 S Ryd( 3S) 0.00137 1.32827 79 C 6 S Ryd( 4S) 0.00021 3.72445 80 C 6 px Val( 2p) 0.89600 -0.05970 81 C 6 px Ryd( 3p) 0.00811 0.86326 82 C 6 py Val( 2p) 0.81062 -0.05846 83 C 6 py Ryd( 3p) 0.00912 0.86033 84 C 6 pz Val( 2p) 0.97953 -0.14211 85 C 6 pz Ryd( 3p) 0.00110 0.60805 86 C 6 dxy Ryd( 3d) 0.00199 2.50127 87 C 6 dxz Ryd( 3d) 0.00138 1.91741 88 C 6 dyz Ryd( 3d) 0.00164 1.92546 89 C 6 dx2y2 Ryd( 3d) 0.00166 2.44231 90 C 6 dz2 Ryd( 3d) 0.00053 2.39581 91 H 7 S Val( 1S) 0.73098 0.08083 92 H 7 S Ryd( 2S) 0.00126 0.57521 93 H 8 S Val( 1S) 0.73098 0.08084 94 H 8 S Ryd( 2S) 0.00126 0.57521 95 H 9 S Val( 1S) 0.73097 0.08084 96 H 9 S Ryd( 2S) 0.00126 0.57521 97 F 10 S Cor( 1S) 1.99994 -24.45331 98 F 10 S Val( 2S) 1.82485 -1.27293 99 F 10 S Ryd( 3S) 0.00011 2.22899 100 F 10 S Ryd( 4S) 0.00003 3.91920 101 F 10 px Val( 2p) 1.62495 -0.42927 102 F 10 px Ryd( 3p) 0.00009 1.70372 103 F 10 py Val( 2p) 1.95753 -0.41493 104 F 10 py Ryd( 3p) 0.00066 1.49086 105 F 10 pz Val( 2p) 1.91198 -0.41265 106 F 10 pz Ryd( 3p) 0.00073 1.26020 107 F 10 dxy Ryd( 3d) 0.00112 2.22799 108 F 10 dxz Ryd( 3d) 0.00151 2.00193 109 F 10 dyz Ryd( 3d) 0.00006 1.83472 110 F 10 dx2y2 Ryd( 3d) 0.00103 2.62822 111 F 10 dz2 Ryd( 3d) 0.00027 2.10423 112 F 11 S Cor( 1S) 1.99994 -24.45331 113 F 11 S Val( 2S) 1.82485 -1.27293 114 F 11 S Ryd( 3S) 0.00011 2.22888 115 F 11 S Ryd( 4S) 0.00003 3.91921 116 F 11 px Val( 2p) 1.92219 -0.41645 117 F 11 px Ryd( 3p) 0.00060 1.51347 118 F 11 py Val( 2p) 1.66031 -0.42775 119 F 11 py Ryd( 3p) 0.00015 1.68111 120 F 11 pz Val( 2p) 1.91198 -0.41266 121 F 11 pz Ryd( 3p) 0.00073 1.26019 122 F 11 dxy Ryd( 3d) 0.00108 2.39889 123 F 11 dxz Ryd( 3d) 0.00021 1.85249 124 F 11 dyz Ryd( 3d) 0.00136 1.98417 125 F 11 dx2y2 Ryd( 3d) 0.00107 2.45736 126 F 11 dz2 Ryd( 3d) 0.00027 2.10424 127 F 12 S Cor( 1S) 1.99994 -24.45332 128 F 12 S Val( 2S) 1.82485 -1.27293 129 F 12 S Ryd( 3S) 0.00011 2.22903 130 F 12 S Ryd( 4S) 0.00003 3.91915 131 F 12 px Val( 2p) 1.82654 -0.42058 132 F 12 px Ryd( 3p) 0.00044 1.57470 133 F 12 py Val( 2p) 1.75596 -0.42363 134 F 12 py Ryd( 3p) 0.00031 1.61990 135 F 12 pz Val( 2p) 1.91198 -0.41266 136 F 12 pz Ryd( 3p) 0.00073 1.26020 137 F 12 dxy Ryd( 3d) 0.00102 2.65757 138 F 12 dxz Ryd( 3d) 0.00063 1.90058 139 F 12 dyz Ryd( 3d) 0.00094 1.93608 140 F 12 dx2y2 Ryd( 3d) 0.00113 2.19865 141 F 12 dz2 Ryd( 3d) 0.00027 2.10423 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.38894 1.99889 4.37542 0.01463 6.38894 C 2 0.44606 1.99849 3.52834 0.02711 5.55394 C 3 -0.38893 1.99889 4.37541 0.01463 6.38893 C 4 0.44605 1.99849 3.52836 0.02711 5.55395 C 5 -0.38898 1.99889 4.37546 0.01463 6.38898 C 6 0.44608 1.99849 3.52832 0.02711 5.55392 H 7 0.26776 0.00000 0.73098 0.00126 0.73224 H 8 0.26776 0.00000 0.73098 0.00126 0.73224 H 9 0.26776 0.00000 0.73097 0.00126 0.73224 F 10 -0.32487 1.99994 7.31932 0.00561 9.32487 F 11 -0.32488 1.99994 7.31933 0.00561 9.32488 F 12 -0.32487 1.99994 7.31933 0.00561 9.32487 ======================================================================= * Total * 0.00000 17.99195 47.86221 0.14585 66.00000 Natural Population -------------------------------------------------------- Core 17.99195 ( 99.9553% of 18) Valence 47.86221 ( 99.7129% of 48) Natural Minimal Basis 65.85415 ( 99.7790% of 66) Natural Rydberg Basis 0.14585 ( 0.2210% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 3.39)3p( 0.01) C 2 [core]2S( 0.84)2p( 2.69)3p( 0.02)3d( 0.01) C 3 [core]2S( 0.99)2p( 3.39)3p( 0.01) C 4 [core]2S( 0.84)2p( 2.69)3p( 0.02)3d( 0.01) C 5 [core]2S( 0.99)2p( 3.39)3p( 0.01) C 6 [core]2S( 0.84)2p( 2.69)3p( 0.02)3d( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) F 10 [core]2S( 1.82)2p( 5.49) F 11 [core]2S( 1.82)2p( 5.49) F 12 [core]2S( 1.82)2p( 5.49) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 62.67879 3.32121 9 12 0 12 3 3 0.39 2(2) 1.90 62.67879 3.32121 9 12 0 12 3 3 0.39 3(1) 1.80 62.67879 3.32121 9 12 0 12 3 3 0.39 4(2) 1.80 62.67879 3.32121 9 12 0 12 3 3 0.39 5(1) 1.70 62.67879 3.32121 9 12 0 12 3 3 0.39 6(2) 1.70 62.67879 3.32121 9 12 0 12 3 3 0.39 7(1) 1.60 64.42469 1.57531 9 15 0 9 0 3 0.39 8(2) 1.60 63.84271 2.15729 9 14 0 10 1 3 0.39 9(3) 1.60 64.42469 1.57531 9 15 0 9 0 3 0.39 10(1) 1.50 64.42469 1.57531 9 15 0 9 0 3 0.39 11(2) 1.50 63.84271 2.15729 9 14 0 10 1 3 0.39 12(3) 1.50 64.42469 1.57531 9 15 0 9 0 3 0.39 13(1) 1.60 64.42469 1.57531 9 15 0 9 0 3 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 17.99199 ( 99.955% of 18) Valence Lewis 46.43270 ( 96.735% of 48) ================== ============================ Total Lewis 64.42469 ( 97.613% of 66) ----------------------------------------------------- Valence non-Lewis 1.46994 ( 2.227% of 66) Rydberg non-Lewis 0.10537 ( 0.160% of 66) ================== ============================ Total non-Lewis 1.57531 ( 2.387% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97770) BD ( 1) C 1 - C 2 ( 50.55%) 0.7110* C 1 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0003 0.5852 -0.0088 0.0009 0.5037 -0.0154 0.6340 0.0323 0.0001 0.0000 0.0168 0.0000 0.0000 0.0004 -0.0127 ( 49.45%) 0.7032* C 2 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 0.6220 0.0051 0.0018 -0.5416 -0.0197 -0.5645 0.0165 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0001 -0.0076 2. (1.97771) BD ( 1) C 1 - C 6 ( 50.55%) 0.7110* C 1 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0003 0.5852 -0.0088 0.0009 0.2782 -0.0248 -0.7605 -0.0258 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0097 -0.0127 ( 49.45%) 0.7032* C 6 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 0.6220 0.0051 0.0018 -0.3361 -0.0239 0.7065 -0.0095 0.0000 0.0000 -0.0145 0.0000 0.0000 -0.0109 -0.0076 3. (1.68275) BD ( 2) C 1 - C 6 ( 54.70%) 0.7396* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0104 0.0000 0.0205 -0.0111 0.0000 0.0000 ( 45.30%) 0.6730* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0163 0.0000 0.0003 0.0231 0.0000 0.0000 4. (1.97481) BD ( 1) C 1 - H 7 ( 63.32%) 0.7957* C 1 s( 31.44%)p 2.18( 68.52%)d 0.00( 0.04%) 0.0002 -0.5606 -0.0122 0.0025 0.8171 -0.0096 -0.1322 0.0016 0.0000 0.0000 0.0050 0.0000 0.0000 -0.0152 0.0117 ( 36.68%) 0.6056* H 7 s(100.00%) -1.0000 -0.0019 5. (1.97771) BD ( 1) C 2 - C 3 ( 49.45%) 0.7032* C 2 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 0.6220 0.0051 0.0018 0.7798 0.0037 -0.0621 0.0254 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0180 -0.0076 ( 50.55%) 0.7110* C 3 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0003 0.5852 -0.0088 0.0009 -0.7977 -0.0099 0.1393 0.0344 0.0001 0.0000 -0.0016 0.0000 0.0000 0.0168 -0.0127 6. (1.68275) BD ( 2) C 2 - C 3 ( 45.30%) 0.6730* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0163 0.0000 0.0199 -0.0118 0.0000 0.0000 ( 54.70%) 0.7396* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0104 0.0000 -0.0198 -0.0122 0.0000 0.0000 7. (1.99542) BD ( 1) C 2 - F 11 ( 27.54%) 0.5248* C 2 s( 22.39%)p 3.45( 77.30%)d 0.01( 0.31%) -0.0003 0.4727 -0.0211 -0.0087 -0.3121 -0.0146 0.8209 0.0385 -0.0001 0.0000 -0.0327 0.0000 0.0000 -0.0367 -0.0260 ( 72.46%) 0.8512* F 11 s( 30.59%)p 2.27( 69.33%)d 0.00( 0.08%) 0.0000 0.5531 -0.0029 -0.0017 0.2960 -0.0012 -0.7783 0.0031 0.0001 0.0000 -0.0168 0.0000 0.0000 -0.0189 -0.0132 8. (1.97770) BD ( 1) C 3 - C 4 ( 50.55%) 0.7110* C 3 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0003 0.5852 -0.0088 0.0009 0.2972 0.0357 -0.7532 -0.0028 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0148 -0.0127 ( 49.45%) 0.7032* C 4 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 0.6220 0.0051 0.0018 -0.2181 0.0242 0.7513 0.0088 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0157 -0.0076 9. (1.97482) BD ( 1) C 3 - H 8 ( 63.32%) 0.7957* C 3 s( 31.44%)p 2.18( 68.52%)d 0.00( 0.04%) -0.0002 0.5606 0.0122 -0.0025 0.5230 -0.0062 0.6416 -0.0076 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0032 -0.0117 ( 36.68%) 0.6056* H 8 s(100.00%) 1.0000 0.0019 10. (1.97770) BD ( 1) C 4 - C 5 ( 49.45%) 0.7032* C 4 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 0.6220 0.0051 0.0018 -0.4438 0.0202 -0.6443 -0.0160 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0071 -0.0076 ( 50.55%) 0.7110* C 5 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0003 0.5852 -0.0088 0.0009 0.5195 0.0348 0.6212 -0.0086 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0070 -0.0127 11. (1.68278) BD ( 2) C 4 - C 5 ( 45.29%) 0.6730* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0163 0.0000 -0.0202 -0.0113 0.0000 0.0000 ( 54.71%) 0.7396* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0104 0.0000 -0.0007 0.0232 0.0000 0.0000 12. (1.99542) BD ( 1) C 4 - F 10 ( 27.54%) 0.5248* C 4 s( 22.39%)p 3.45( 77.30%)d 0.01( 0.31%) -0.0003 0.4727 -0.0211 -0.0087 0.8670 0.0406 -0.1402 -0.0066 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0467 -0.0260 ( 72.46%) 0.8512* F 10 s( 30.59%)p 2.27( 69.33%)d 0.00( 0.08%) 0.0000 0.5531 -0.0029 -0.0017 -0.8220 0.0032 0.1329 -0.0005 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0240 -0.0132 13. (1.97770) BD ( 1) C 5 - C 6 ( 50.55%) 0.7110* C 5 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0003 0.5852 -0.0088 0.0009 -0.8009 -0.0203 0.1192 -0.0295 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0144 -0.0127 ( 49.45%) 0.7032* C 6 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 0.6220 0.0051 0.0018 0.7597 -0.0045 -0.1868 -0.0253 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0157 -0.0076 14. (1.97481) BD ( 1) C 5 - H 9 ( 63.32%) 0.7957* C 5 s( 31.44%)p 2.18( 68.53%)d 0.00( 0.04%) 0.0002 -0.5605 -0.0122 0.0025 -0.2941 0.0035 0.7737 -0.0091 0.0000 0.0000 0.0106 0.0000 0.0000 0.0119 0.0117 ( 36.68%) 0.6056* H 9 s(100.00%) -1.0000 -0.0019 15. (1.99542) BD ( 1) C 6 - F 12 ( 27.54%) 0.5248* C 6 s( 22.39%)p 3.45( 77.30%)d 0.01( 0.31%) -0.0003 0.4727 -0.0211 -0.0087 -0.5549 -0.0260 -0.6807 -0.0319 0.0000 0.0000 0.0482 0.0000 0.0000 -0.0099 -0.0260 ( 72.46%) 0.8512* F 12 s( 30.59%)p 2.27( 69.33%)d 0.00( 0.08%) 0.0000 0.5531 -0.0029 -0.0017 0.5261 -0.0021 0.6453 -0.0025 0.0000 0.0000 0.0248 0.0000 0.0000 -0.0051 -0.0132 16. (1.99889) CR ( 1) C 1 s(100.00%) 1.0000 0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99850) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99889) CR ( 1) C 3 s(100.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99850) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99889) CR ( 1) C 5 s(100.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99850) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99994) CR ( 1) F 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99994) CR ( 1) F 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99994) CR ( 1) F 12 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.98826) LP ( 1) F 10 s( 69.40%)p 0.44( 30.60%)d 0.00( 0.00%) -0.0002 0.8331 0.0012 0.0009 0.5460 -0.0030 -0.0883 0.0005 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0045 0.0025 26. (1.96746) LP ( 2) F 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.1596 0.0001 0.9869 0.0007 0.0000 0.0000 -0.0214 0.0000 0.0000 -0.0071 0.0000 27. (1.91345) LP ( 3) F 10 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0029 0.0000 -0.0272 0.0044 0.0000 0.0000 28. (1.98826) LP ( 1) F 11 s( 69.40%)p 0.44( 30.60%)d 0.00( 0.00%) -0.0002 0.8331 0.0012 0.0009 -0.1966 0.0011 0.5171 -0.0028 0.0000 0.0000 0.0031 0.0000 0.0000 0.0035 0.0025 29. (1.96746) LP ( 2) F 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 0.9345 0.0007 0.3553 0.0003 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0150 0.0000 30. (1.91344) LP ( 3) F 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.9996 0.0029 0.0000 0.0098 -0.0257 0.0000 0.0000 31. (1.98826) LP ( 1) F 12 s( 69.40%)p 0.44( 30.60%)d 0.00( 0.00%) -0.0002 0.8331 0.0012 0.0009 -0.3495 0.0019 -0.4288 0.0024 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0010 0.0025 32. (1.96746) LP ( 2) F 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 -0.7749 -0.0006 0.6317 0.0005 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0221 0.0000 33. (1.91344) LP ( 3) F 12 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0029 0.0000 0.0174 0.0213 0.0000 0.0000 34. (0.00473) RY*( 1) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0066 0.1595 -0.0408 0.9862 0.0000 0.0001 -0.0141 0.0000 0.0000 -0.0046 0.0000 35. (0.00304) RY*( 2) C 1 s( 0.54%)p99.99( 95.44%)d 7.38( 4.02%) 0.0000 -0.0164 0.0030 0.0719 -0.0268 -0.9640 0.0043 0.1560 0.0000 0.0000 0.0618 0.0000 0.0000 -0.1860 0.0422 36. (0.00081) RY*( 3) C 1 s( 0.00%)p 1.00( 96.33%)d 0.04( 3.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9814 0.0000 0.0998 -0.1637 0.0000 0.0000 37. (0.00050) RY*( 4) C 1 s( 0.00%)p 1.00( 2.07%)d47.30( 97.93%) 0.0000 0.0000 0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0085 0.1436 -0.0001 0.1820 0.9727 0.0001 0.0000 38. (0.00038) RY*( 5) C 1 s( 89.96%)p 0.00( 0.26%)d 0.11( 9.78%) 0.0000 0.0000 0.9267 0.2019 0.0191 -0.0464 -0.0031 0.0075 0.0000 -0.0001 -0.0961 -0.0001 -0.0008 0.2897 -0.0684 39. (0.00011) RY*( 6) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0001 0.0037 -0.0023 0.0231 -0.0137 0.0000 0.0000 -0.9488 0.0001 0.0000 -0.3148 0.0000 40. (0.00006) RY*( 7) C 1 s( 0.00%)p 1.00( 1.66%)d59.32( 98.34%) 41. (0.00007) RY*( 8) C 1 s( 45.89%)p 0.02( 1.04%)d 1.16( 53.07%) 42. (0.00002) RY*( 9) C 1 s( 62.81%)p 0.05( 3.09%)d 0.54( 34.10%) 43. (0.00003) RY*(10) C 1 s( 0.85%)p 0.23( 0.19%)d99.99( 98.96%) 44. (0.00903) RY*( 1) C 2 s( 3.33%)p28.73( 95.66%)d 0.30( 1.01%) 0.0000 0.0461 0.1642 -0.0649 -0.0066 0.3475 0.0174 -0.9140 0.0000 0.0000 -0.0669 0.0000 0.0001 -0.0753 -0.0002 45. (0.00636) RY*( 2) C 2 s( 0.00%)p 1.00( 94.59%)d 0.06( 5.41%) 0.0000 0.0000 0.0000 0.0000 -0.0203 0.9089 -0.0077 0.3455 0.0000 0.0000 -0.1738 0.0000 0.0000 0.1545 0.0000 46. (0.00276) RY*( 3) C 2 s( 0.00%)p 1.00( 22.09%)d 3.53( 77.91%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0094 0.4699 0.0001 0.3911 -0.7913 0.0001 0.0001 47. (0.00157) RY*( 4) C 2 s( 56.41%)p 0.01( 0.64%)d 0.76( 42.95%) 0.0000 0.0087 0.7510 0.0062 -0.0181 -0.0218 0.0475 0.0577 0.0000 -0.0001 0.4221 -0.0001 0.0002 0.4743 0.1625 48. (0.00111) RY*( 5) C 2 s( 0.00%)p 1.00( 5.45%)d17.36( 94.55%) 0.0000 0.0000 0.0002 -0.0001 -0.0136 -0.2177 -0.0052 -0.0828 0.0000 -0.0001 -0.7265 0.0025 0.0012 0.6463 0.0001 49. (0.00105) RY*( 6) C 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0002 -0.0135 -0.0323 0.0020 0.9033 0.4275 -0.0018 0.0000 50. (0.00016) RY*( 7) C 2 s( 43.85%)p 0.06( 2.71%)d 1.22( 53.44%) 0.0000 -0.0135 0.6213 0.2288 0.0095 -0.0577 -0.0251 0.1519 0.0000 0.0000 -0.4806 0.0000 0.0000 -0.5404 -0.1065 51. (0.00014) RY*( 8) C 2 s( 90.67%)p 0.01( 0.98%)d 0.09( 8.34%) 0.0000 0.0127 -0.1495 0.9403 -0.0062 0.0347 0.0163 -0.0913 0.0000 -0.0006 0.0709 0.0001 -0.0002 0.0798 0.2684 52. (0.00008) RY*( 9) C 2 s( 0.00%)p 1.00( 77.84%)d 0.28( 22.16%) 53. (0.00002) RY*(10) C 2 s( 5.96%)p 0.02( 0.14%)d15.74( 93.90%) 54. (0.00473) RY*( 1) C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 -0.0320 0.7743 0.0261 -0.6313 0.0000 0.0000 0.0030 0.0000 0.0000 0.0145 0.0000 55. (0.00304) RY*( 2) C 3 s( 0.54%)p99.99( 95.44%)d 7.38( 4.02%) 0.0000 -0.0164 0.0030 0.0719 0.0172 0.6171 0.0210 0.7569 0.0000 0.0000 -0.1920 0.0000 0.0000 0.0395 0.0422 56. (0.00081) RY*( 3) C 3 s( 0.00%)p 1.00( 96.34%)d 0.04( 3.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9815 0.0000 -0.1912 -0.0049 0.0000 0.0000 57. (0.00050) RY*( 4) C 3 s( 0.00%)p 1.00( 2.06%)d47.63( 97.94%) 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.1431 0.0001 -0.7515 0.6439 0.0000 0.0000 58. (0.00038) RY*( 5) C 3 s( 89.97%)p 0.00( 0.26%)d 0.11( 9.77%) 0.0000 0.0000 0.9268 0.2019 -0.0122 0.0297 -0.0150 0.0365 0.0000 0.0001 0.2988 0.0003 -0.0003 -0.0615 -0.0684 59. (0.00011) RY*( 6) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 -0.0001 0.0002 -0.0181 0.0108 0.0148 -0.0087 0.0000 0.0000 -0.2014 0.0000 0.0000 -0.9791 0.0000 60. (0.00006) RY*( 7) C 3 s( 0.00%)p 1.00( 1.66%)d59.35( 98.34%) 61. (0.00007) RY*( 8) C 3 s( 45.88%)p 0.02( 1.04%)d 1.16( 53.07%) 62. (0.00002) RY*( 9) C 3 s( 62.82%)p 0.05( 3.09%)d 0.54( 34.09%) 63. (0.00003) RY*(10) C 3 s( 0.84%)p 0.24( 0.20%)d99.99( 98.96%) 64. (0.00903) RY*( 1) C 4 s( 3.33%)p28.73( 95.66%)d 0.30( 1.01%) 0.0000 0.0461 0.1642 -0.0649 0.0184 -0.9653 -0.0030 0.1560 0.0000 0.0000 -0.0317 0.0000 0.0000 0.0956 -0.0002 65. (0.00637) RY*( 2) C 4 s( 0.00%)p 1.00( 94.59%)d 0.06( 5.41%) 0.0000 0.0000 0.0001 0.0000 -0.0035 0.1552 -0.0215 0.9599 0.0000 0.0000 -0.2207 0.0000 0.0000 -0.0733 0.0000 66. (0.00276) RY*( 3) C 4 s( 0.00%)p 1.00( 22.10%)d 3.53( 77.90%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.4700 0.0000 0.8808 -0.0570 0.0001 -0.0001 67. (0.00157) RY*( 4) C 4 s( 56.40%)p 0.01( 0.64%)d 0.76( 42.96%) 0.0000 0.0087 0.7509 0.0062 0.0502 0.0608 -0.0081 -0.0098 0.0000 0.0000 0.2004 0.0001 0.0001 -0.6025 0.1625 68. (0.00111) RY*( 5) C 4 s( 0.00%)p 1.00( 5.45%)d17.36( 94.55%) 0.0000 0.0000 0.0002 0.0000 -0.0023 -0.0372 -0.0144 -0.2299 0.0000 0.0001 -0.9227 0.0001 0.0009 -0.3068 0.0001 69. (0.00105) RY*( 6) C 4 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0135 -0.0323 -0.0008 -0.0816 -0.9961 -0.0003 0.0000 70. (0.00016) RY*( 7) C 4 s( 43.84%)p 0.06( 2.71%)d 1.22( 53.45%) 0.0000 -0.0135 0.6214 0.2282 -0.0265 0.1604 0.0043 -0.0260 0.0000 0.0000 -0.2281 0.0000 0.0001 0.6864 -0.1066 71. (0.00014) RY*( 8) C 4 s( 90.69%)p 0.01( 0.98%)d 0.09( 8.33%) 0.0000 0.0127 -0.1490 0.9405 0.0172 -0.0963 -0.0028 0.0156 0.0000 -0.0002 0.0335 -0.0001 0.0000 -0.1008 0.2684 72. (0.00008) RY*( 9) C 4 s( 0.00%)p 1.00( 77.83%)d 0.28( 22.17%) 73. (0.00002) RY*(10) C 4 s( 5.97%)p 0.02( 0.14%)d15.73( 93.90%) 74. (0.00472) RY*( 1) C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0386 0.9338 -0.0147 0.3551 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0098 0.0000 75. (0.00304) RY*( 2) C 5 s( 0.54%)p99.99( 95.43%)d 7.38( 4.02%) 0.0000 -0.0164 0.0031 0.0719 0.0097 0.3471 -0.0254 -0.9128 0.0000 -0.0001 0.1302 0.0000 0.0000 0.1465 0.0422 76. (0.00081) RY*( 3) C 5 s( 0.00%)p 1.00( 96.33%)d 0.04( 3.67%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0064 0.9814 0.0000 0.0917 0.1682 0.0000 0.0000 77. (0.00050) RY*( 4) C 5 s( 0.00%)p 1.00( 2.07%)d47.37( 97.93%) 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.1435 0.0000 0.9334 0.3288 -0.0001 0.0000 78. (0.00038) RY*( 5) C 5 s( 89.97%)p 0.00( 0.26%)d 0.11( 9.78%) 0.0000 0.0000 0.9268 0.2019 -0.0069 0.0168 0.0181 -0.0439 0.0000 -0.0001 -0.2025 -0.0004 -0.0001 -0.2282 -0.0684 79. (0.00011) RY*( 6) C 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0003 -0.0001 0.0219 -0.0130 0.0083 -0.0049 0.0000 0.0000 -0.7471 0.0000 0.0001 0.6641 -0.0001 80. (0.00006) RY*( 7) C 5 s( 0.00%)p 1.00( 1.66%)d59.30( 98.34%) 81. (0.00007) RY*( 8) C 5 s( 45.87%)p 0.02( 1.05%)d 1.16( 53.08%) 82. (0.00002) RY*( 9) C 5 s( 62.81%)p 0.05( 3.10%)d 0.54( 34.09%) 83. (0.00003) RY*(10) C 5 s( 0.85%)p 0.22( 0.19%)d99.99( 98.96%) 84. (0.00903) RY*( 1) C 6 s( 3.33%)p28.73( 95.66%)d 0.30( 1.01%) 0.0000 0.0461 0.1642 -0.0649 -0.0118 0.6178 -0.0145 0.7580 0.0000 0.0000 0.0986 0.0000 0.0000 -0.0203 -0.0001 85. (0.00636) RY*( 2) C 6 s( 0.00%)p 1.00( 94.59%)d 0.06( 5.41%) 0.0000 0.0000 0.0000 0.0000 -0.0168 0.7537 0.0137 -0.6143 0.0000 0.0000 0.0469 0.0000 0.0000 0.2278 0.0000 86. (0.00276) RY*( 3) C 6 s( 0.00%)p 1.00( 22.09%)d 3.53( 77.91%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.4699 0.0000 0.4898 0.7343 0.0000 0.0000 87. (0.00157) RY*( 4) C 6 s( 56.40%)p 0.01( 0.64%)d 0.76( 42.96%) 0.0000 0.0087 0.7509 0.0063 -0.0321 -0.0389 -0.0394 -0.0478 0.0000 0.0000 -0.6219 -0.0001 0.0001 0.1281 0.1624 88. (0.00111) RY*( 5) C 6 s( 0.00%)p 1.00( 5.44%)d17.37( 94.56%) 0.0000 0.0000 0.0001 0.0000 0.0113 0.1805 -0.0092 -0.1472 0.0000 0.0001 -0.1960 0.0011 -0.0008 -0.9524 0.0000 89. (0.00105) RY*( 6) C 6 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0135 0.0323 0.0002 0.8218 -0.5687 0.0013 0.0000 90. (0.00016) RY*( 7) C 6 s( 43.82%)p 0.06( 2.72%)d 1.22( 53.47%) 0.0000 -0.0135 0.6215 0.2274 0.0170 -0.1027 0.0208 -0.1260 0.0000 0.0001 0.7085 0.0000 0.0000 -0.1457 -0.1069 91. (0.00014) RY*( 8) C 6 s( 90.71%)p 0.01( 0.98%)d 0.09( 8.31%) 0.0000 0.0127 -0.1486 0.9407 -0.0110 0.0616 -0.0135 0.0755 0.0000 0.0004 -0.1035 -0.0001 -0.0001 0.0213 0.2682 92. (0.00008) RY*( 9) C 6 s( 0.00%)p 1.00( 77.84%)d 0.28( 22.16%) 93. (0.00002) RY*(10) C 6 s( 5.96%)p 0.02( 0.14%)d15.74( 93.90%) 94. (0.00127) RY*( 1) H 7 s(100.00%) -0.0019 1.0000 95. (0.00127) RY*( 1) H 8 s(100.00%) -0.0019 1.0000 96. (0.00127) RY*( 1) H 9 s(100.00%) -0.0019 1.0000 97. (0.00080) RY*( 1) F 10 s( 0.00%)p 1.00( 88.64%)d 0.13( 11.36%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0004 0.0066 0.9415 0.0002 0.3327 -0.0538 0.0001 0.0000 98. (0.00078) RY*( 2) F 10 s( 0.00%)p 1.00( 86.07%)d 0.16( 13.93%) 0.0000 0.0000 0.0000 0.0000 0.0012 0.1481 0.0076 0.9158 0.0000 -0.0005 0.3542 -0.0002 0.0000 0.1177 0.0000 99. (0.00014) RY*( 3) F 10 s( 69.51%)p 0.33( 22.64%)d 0.11( 7.85%) 0.0000 -0.0021 0.8280 -0.0974 0.0009 -0.4697 -0.0001 0.0760 0.0000 0.0001 -0.0849 0.0000 -0.0001 0.2553 0.0783 100. (0.00003) RY*( 4) F 10 s( 81.27%)p 0.08( 6.23%)d 0.15( 12.50%) 101. (0.00003) RY*( 5) F 10 s( 1.11%)p11.63( 12.93%)d77.35( 85.96%) 102. (0.00001) RY*( 6) F 10 s( 24.91%)p 2.74( 68.28%)d 0.27( 6.81%) 103. (0.00002) RY*( 7) F 10 s( 8.84%)p 0.14( 1.24%)d10.17( 89.91%) 104. (0.00002) RY*( 8) F 10 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 105. (0.00001) RY*( 9) F 10 s( 0.00%)p 1.00( 11.17%)d 7.95( 88.83%) 106. (0.00000) RY*(10) F 10 s( 14.37%)p 0.19( 2.74%)d 5.77( 82.89%) 107. (0.00080) RY*( 1) F 11 s( 0.00%)p 1.00( 88.64%)d 0.13( 11.36%) 0.0000 0.0000 0.0002 0.0001 0.0000 -0.0003 0.0000 -0.0003 -0.0066 -0.9415 -0.0001 0.1198 -0.3150 0.0001 0.0001 108. (0.00078) RY*( 2) F 11 s( 0.00%)p 1.00( 86.06%)d 0.16( 13.94%) 0.0000 0.0000 -0.0001 0.0000 0.0072 0.8671 0.0027 0.3298 0.0000 -0.0004 0.2790 0.0000 -0.0001 -0.2480 0.0000 109. (0.00014) RY*( 3) F 11 s( 69.51%)p 0.33( 22.64%)d 0.11( 7.85%) 0.0000 -0.0021 0.8280 -0.0975 -0.0003 0.1692 0.0009 -0.4447 0.0000 0.0002 -0.1787 -0.0001 0.0001 -0.2011 0.0783 110. (0.00002) RY*( 4) F 11 s( 22.43%)p 2.18( 48.93%)d 1.28( 28.64%) 111. (0.00002) RY*( 5) F 11 s( 91.72%)p 0.00( 0.00%)d 0.09( 8.28%) 112. (0.00003) RY*( 6) F 11 s( 1.13%)p 9.20( 10.42%)d78.10( 88.44%) 113. (0.00002) RY*( 7) F 11 s( 0.00%)p 1.00( 1.61%)d61.27( 98.39%) 114. (0.00001) RY*( 8) F 11 s( 0.00%)p 1.00( 9.83%)d 9.17( 90.17%) 115. (0.00002) RY*( 9) F 11 s( 0.84%)p34.83( 29.32%)d82.94( 69.84%) 116. (0.00000) RY*(10) F 11 s( 14.38%)p 0.19( 2.74%)d 5.76( 82.88%) 117. (0.00080) RY*( 1) F 12 s( 0.00%)p 1.00( 88.64%)d 0.13( 11.36%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0066 0.9415 0.0000 -0.2129 -0.2612 0.0000 0.0000 118. (0.00078) RY*( 2) F 12 s( 0.00%)p 1.00( 86.07%)d 0.16( 13.93%) 0.0000 0.0000 0.0001 0.0000 -0.0060 -0.7190 0.0049 0.5862 0.0000 -0.0001 0.0752 0.0000 0.0000 0.3656 0.0000 119. (0.00014) RY*( 3) F 12 s( 69.51%)p 0.33( 22.64%)d 0.11( 7.85%) 0.0000 -0.0021 0.8280 -0.0975 -0.0006 0.3008 -0.0007 0.3687 0.0000 -0.0001 0.2634 0.0001 0.0001 -0.0542 0.0783 120. (0.00003) RY*( 4) F 12 s( 79.63%)p 0.09( 6.93%)d 0.17( 13.44%) 121. (0.00003) RY*( 5) F 12 s( 0.37%)p37.17( 13.58%)d99.99( 86.05%) 122. (0.00002) RY*( 6) F 12 s( 5.84%)p 0.29( 1.69%)d15.82( 92.46%) 123. (0.00001) RY*( 7) F 12 s( 0.00%)p 1.00( 4.90%)d19.40( 95.10%) 124. (0.00001) RY*( 8) F 12 s( 0.00%)p 1.00( 6.53%)d14.31( 93.47%) 125. (0.00001) RY*( 9) F 12 s( 30.29%)p 2.19( 66.47%)d 0.11( 3.24%) 126. (0.00000) RY*(10) F 12 s( 14.37%)p 0.19( 2.74%)d 5.77( 82.89%) 127. (0.02620) BD*( 1) C 1 - C 2 ( 49.45%) 0.7032* C 1 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.04%) 0.0003 -0.5852 0.0088 -0.0009 -0.5037 0.0154 -0.6340 -0.0323 -0.0001 0.0000 -0.0168 0.0000 0.0000 -0.0004 0.0127 ( 50.55%) -0.7110* C 2 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 -0.6220 -0.0051 -0.0018 0.5416 0.0197 0.5645 -0.0165 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0001 0.0076 128. (0.02620) BD*( 1) C 1 - C 6 ( 49.45%) 0.7032* C 1 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) 0.0003 -0.5852 0.0088 -0.0009 -0.2782 0.0248 0.7605 0.0258 0.0000 0.0000 0.0138 0.0000 0.0000 0.0097 0.0127 ( 50.55%) -0.7110* C 6 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 -0.6220 -0.0051 -0.0018 0.3361 0.0239 -0.7065 0.0095 0.0000 0.0000 0.0145 0.0000 0.0000 0.0109 0.0076 129. (0.39770) BD*( 2) C 1 - C 6 ( 45.30%) 0.6730* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0104 0.0000 -0.0205 0.0111 0.0000 0.0000 ( 54.70%) -0.7396* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0163 0.0000 -0.0003 -0.0231 0.0000 0.0000 130. (0.01044) BD*( 1) C 1 - H 7 ( 36.68%) 0.6056* C 1 s( 31.44%)p 2.18( 68.52%)d 0.00( 0.04%) -0.0002 0.5606 0.0122 -0.0025 -0.8171 0.0096 0.1322 -0.0016 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0152 -0.0117 ( 63.32%) -0.7957* H 7 s(100.00%) 1.0000 0.0019 131. (0.02620) BD*( 1) C 2 - C 3 ( 50.55%) 0.7110* C 2 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 0.6220 0.0051 0.0018 0.7798 0.0037 -0.0621 0.0254 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0180 -0.0076 ( 49.45%) -0.7032* C 3 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0003 0.5852 -0.0088 0.0009 -0.7977 -0.0099 0.1393 0.0344 0.0001 0.0000 -0.0016 0.0000 0.0000 0.0168 -0.0127 132. (0.39772) BD*( 2) C 2 - C 3 ( 54.70%) 0.7396* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0163 0.0000 0.0199 -0.0118 0.0000 0.0000 ( 45.30%) -0.6730* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0104 0.0000 -0.0198 -0.0122 0.0000 0.0000 133. (0.02943) BD*( 1) C 2 - F 11 ( 72.46%) 0.8512* C 2 s( 22.39%)p 3.45( 77.30%)d 0.01( 0.31%) -0.0003 0.4727 -0.0211 -0.0087 -0.3121 -0.0146 0.8209 0.0385 -0.0001 0.0000 -0.0327 0.0000 0.0000 -0.0367 -0.0260 ( 27.54%) -0.5248* F 11 s( 30.59%)p 2.27( 69.33%)d 0.00( 0.08%) 0.0000 0.5531 -0.0029 -0.0017 0.2960 -0.0012 -0.7783 0.0031 0.0001 0.0000 -0.0168 0.0000 0.0000 -0.0189 -0.0132 134. (0.02620) BD*( 1) C 3 - C 4 ( 49.45%) 0.7032* C 3 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.04%) 0.0003 -0.5852 0.0088 -0.0009 -0.2972 -0.0357 0.7532 0.0028 0.0000 0.0000 0.0081 0.0000 0.0000 0.0148 0.0127 ( 50.55%) -0.7110* C 4 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 -0.6220 -0.0051 -0.0018 0.2181 -0.0242 -0.7513 -0.0088 0.0000 0.0000 0.0091 0.0000 0.0000 0.0157 0.0076 135. (0.01044) BD*( 1) C 3 - H 8 ( 36.68%) 0.6056* C 3 s( 31.44%)p 2.18( 68.52%)d 0.00( 0.04%) 0.0002 -0.5606 -0.0122 0.0025 -0.5230 0.0062 -0.6416 0.0076 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0032 0.0117 ( 63.32%) -0.7957* H 8 s(100.00%) -1.0000 -0.0019 136. (0.02620) BD*( 1) C 4 - C 5 ( 50.55%) 0.7110* C 4 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 0.6220 0.0051 0.0018 -0.4438 0.0202 -0.6443 -0.0160 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0071 -0.0076 ( 49.45%) -0.7032* C 5 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0003 0.5852 -0.0088 0.0009 0.5195 0.0348 0.6212 -0.0086 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0070 -0.0127 137. (0.39772) BD*( 2) C 4 - C 5 ( 54.71%) 0.7396* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0163 0.0000 -0.0202 -0.0113 0.0000 0.0000 ( 45.29%) -0.6730* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0104 0.0000 -0.0007 0.0232 0.0000 0.0000 138. (0.02943) BD*( 1) C 4 - F 10 ( 72.46%) 0.8512* C 4 s( 22.39%)p 3.45( 77.30%)d 0.01( 0.31%) -0.0003 0.4727 -0.0211 -0.0087 0.8670 0.0406 -0.1402 -0.0066 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0467 -0.0260 ( 27.54%) -0.5248* F 10 s( 30.59%)p 2.27( 69.33%)d 0.00( 0.08%) 0.0000 0.5531 -0.0029 -0.0017 -0.8220 0.0032 0.1329 -0.0005 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0240 -0.0132 139. (0.02620) BD*( 1) C 5 - C 6 ( 49.45%) 0.7032* C 5 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) 0.0003 -0.5852 0.0088 -0.0009 0.8009 0.0203 -0.1192 0.0295 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0144 0.0127 ( 50.55%) -0.7110* C 6 s( 38.69%)p 1.58( 61.27%)d 0.00( 0.04%) 0.0000 -0.6220 -0.0051 -0.0018 -0.7597 0.0045 0.1868 0.0253 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0157 0.0076 140. (0.01044) BD*( 1) C 5 - H 9 ( 36.68%) 0.6056* C 5 s( 31.44%)p 2.18( 68.53%)d 0.00( 0.04%) -0.0002 0.5605 0.0122 -0.0025 0.2941 -0.0035 -0.7737 0.0091 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0119 -0.0117 ( 63.32%) -0.7957* H 9 s(100.00%) 1.0000 0.0019 141. (0.02943) BD*( 1) C 6 - F 12 ( 72.46%) 0.8512* C 6 s( 22.39%)p 3.45( 77.30%)d 0.01( 0.31%) -0.0003 0.4727 -0.0211 -0.0087 -0.5549 -0.0260 -0.6807 -0.0319 0.0000 0.0000 0.0482 0.0000 0.0000 -0.0099 -0.0260 ( 27.54%) -0.5248* F 12 s( 30.59%)p 2.27( 69.33%)d 0.00( 0.08%) 0.0000 0.5531 -0.0029 -0.0017 0.5261 -0.0021 0.6453 -0.0025 0.0000 0.0000 0.0248 0.0000 0.0000 -0.0051 -0.0132 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 49.3 90.0 53.8 4.4 90.0 224.3 5.0 2. BD ( 1) C 1 - C 6 90.0 292.3 90.0 287.9 4.4 90.0 117.3 5.0 3. BD ( 2) C 1 - C 6 90.0 292.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 352.3 90.0 357.3 5.0 90.0 167.9 4.4 6. BD ( 2) C 2 - C 3 90.0 352.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 289.3 90.0 293.8 4.4 90.0 104.3 5.0 10. BD ( 1) C 4 - C 5 90.0 232.3 90.0 237.3 5.0 90.0 47.9 4.4 11. BD ( 2) C 4 - C 5 90.0 232.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 169.3 90.0 173.8 4.4 90.0 344.3 5.0 25. LP ( 1) F 10 -- -- 90.0 350.8 -- -- -- -- 26. LP ( 2) F 10 -- -- 90.0 80.8 -- -- -- -- 27. LP ( 3) F 10 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 1) F 11 -- -- 90.0 110.8 -- -- -- -- 29. LP ( 2) F 11 -- -- 90.0 20.8 -- -- -- -- 30. LP ( 3) F 11 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1) F 12 -- -- 90.0 230.8 -- -- -- -- 32. LP ( 2) F 12 -- -- 90.0 140.8 -- -- -- -- 33. LP ( 3) F 12 -- -- 0.0 0.0 -- -- -- -- 129. BD*( 2) C 1 - C 6 90.0 292.3 0.0 0.0 90.0 0.0 0.0 90.0 132. BD*( 2) C 2 - C 3 90.0 352.3 0.0 0.0 90.0 0.0 0.0 90.0 137. BD*( 2) C 4 - C 5 90.0 232.3 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 54. RY*( 1) C 3 1.31 1.45 0.039 1. BD ( 1) C 1 - C 2 / 55. RY*( 2) C 3 0.72 1.97 0.034 1. BD ( 1) C 1 - C 2 / 85. RY*( 2) C 6 1.76 1.67 0.049 1. BD ( 1) C 1 - C 2 /128. BD*( 1) C 1 - C 6 1.88 1.28 0.044 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 1 - H 7 1.52 1.19 0.038 1. BD ( 1) C 1 - C 2 /131. BD*( 1) C 2 - C 3 3.20 1.28 0.057 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 3 - H 8 2.00 1.19 0.044 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 6 - F 12 4.27 1.00 0.058 2. BD ( 1) C 1 - C 6 / 45. RY*( 2) C 2 1.76 1.67 0.049 2. BD ( 1) C 1 - C 6 / 74. RY*( 1) C 5 1.31 1.45 0.039 2. BD ( 1) C 1 - C 6 / 75. RY*( 2) C 5 0.72 1.97 0.034 2. BD ( 1) C 1 - C 6 /127. BD*( 1) C 1 - C 2 1.88 1.28 0.044 2. BD ( 1) C 1 - C 6 /130. BD*( 1) C 1 - H 7 1.52 1.19 0.038 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 2 - F 11 4.27 1.00 0.058 2. BD ( 1) C 1 - C 6 /139. BD*( 1) C 5 - C 6 3.20 1.28 0.057 2. BD ( 1) C 1 - C 6 /140. BD*( 1) C 5 - H 9 2.00 1.19 0.044 3. BD ( 2) C 1 - C 6 / 49. RY*( 6) C 2 0.65 2.18 0.037 3. BD ( 2) C 1 - C 6 / 76. RY*( 3) C 5 1.00 0.92 0.030 3. BD ( 2) C 1 - C 6 /117. RY*( 1) F 12 0.75 1.59 0.034 3. BD ( 2) C 1 - C 6 /129. BD*( 2) C 1 - C 6 1.39 0.29 0.018 3. BD ( 2) C 1 - C 6 /132. BD*( 2) C 2 - C 3 25.26 0.29 0.077 3. BD ( 2) C 1 - C 6 /137. BD*( 2) C 4 - C 5 15.59 0.29 0.061 4. BD ( 1) C 1 - H 7 / 44. RY*( 1) C 2 0.99 1.36 0.033 4. BD ( 1) C 1 - H 7 / 84. RY*( 1) C 6 0.99 1.36 0.033 4. BD ( 1) C 1 - H 7 /127. BD*( 1) C 1 - C 2 1.02 1.09 0.030 4. BD ( 1) C 1 - H 7 /128. BD*( 1) C 1 - C 6 1.02 1.09 0.030 4. BD ( 1) C 1 - H 7 /131. BD*( 1) C 2 - C 3 4.08 1.09 0.060 4. BD ( 1) C 1 - H 7 /133. BD*( 1) C 2 - F 11 1.07 0.81 0.026 4. BD ( 1) C 1 - H 7 /139. BD*( 1) C 5 - C 6 4.08 1.09 0.060 4. BD ( 1) C 1 - H 7 /141. BD*( 1) C 6 - F 12 1.07 0.81 0.026 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 1.31 1.45 0.039 5. BD ( 1) C 2 - C 3 / 35. RY*( 2) C 1 0.72 1.97 0.034 5. BD ( 1) C 2 - C 3 / 65. RY*( 2) C 4 1.76 1.67 0.049 5. BD ( 1) C 2 - C 3 /127. BD*( 1) C 1 - C 2 3.20 1.28 0.057 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 1 - H 7 2.00 1.19 0.044 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 3 - C 4 1.88 1.28 0.044 5. BD ( 1) C 2 - C 3 /135. BD*( 1) C 3 - H 8 1.52 1.19 0.038 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 4 - F 10 4.27 1.00 0.058 6. BD ( 2) C 2 - C 3 / 36. RY*( 3) C 1 1.00 0.92 0.030 6. BD ( 2) C 2 - C 3 / 69. RY*( 6) C 4 0.65 2.18 0.037 6. BD ( 2) C 2 - C 3 /107. RY*( 1) F 11 0.75 1.59 0.034 6. BD ( 2) C 2 - C 3 /129. BD*( 2) C 1 - C 6 15.60 0.29 0.061 6. BD ( 2) C 2 - C 3 /132. BD*( 2) C 2 - C 3 1.39 0.29 0.018 6. BD ( 2) C 2 - C 3 /137. BD*( 2) C 4 - C 5 25.26 0.29 0.077 7. BD ( 1) C 2 - F 11 / 44. RY*( 1) C 2 0.85 1.85 0.036 7. BD ( 1) C 2 - F 11 /128. BD*( 1) C 1 - C 6 1.32 1.58 0.041 7. BD ( 1) C 2 - F 11 /134. BD*( 1) C 3 - C 4 1.32 1.58 0.041 8. BD ( 1) C 3 - C 4 / 45. RY*( 2) C 2 1.76 1.67 0.049 8. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 5 1.31 1.45 0.039 8. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 5 0.72 1.97 0.034 8. BD ( 1) C 3 - C 4 /131. BD*( 1) C 2 - C 3 1.88 1.28 0.044 8. BD ( 1) C 3 - C 4 /133. BD*( 1) C 2 - F 11 4.27 1.00 0.058 8. BD ( 1) C 3 - C 4 /135. BD*( 1) C 3 - H 8 1.52 1.19 0.038 8. BD ( 1) C 3 - C 4 /136. BD*( 1) C 4 - C 5 3.20 1.28 0.057 8. BD ( 1) C 3 - C 4 /140. BD*( 1) C 5 - H 9 2.00 1.19 0.044 9. BD ( 1) C 3 - H 8 / 44. RY*( 1) C 2 0.99 1.36 0.033 9. BD ( 1) C 3 - H 8 / 64. RY*( 1) C 4 0.99 1.36 0.033 9. BD ( 1) C 3 - H 8 /127. BD*( 1) C 1 - C 2 4.08 1.09 0.060 9. BD ( 1) C 3 - H 8 /131. BD*( 1) C 2 - C 3 1.02 1.09 0.030 9. BD ( 1) C 3 - H 8 /133. BD*( 1) C 2 - F 11 1.06 0.81 0.026 9. BD ( 1) C 3 - H 8 /134. BD*( 1) C 3 - C 4 1.02 1.09 0.030 9. BD ( 1) C 3 - H 8 /136. BD*( 1) C 4 - C 5 4.08 1.09 0.060 9. BD ( 1) C 3 - H 8 /138. BD*( 1) C 4 - F 10 1.06 0.81 0.026 10. BD ( 1) C 4 - C 5 / 54. RY*( 1) C 3 1.31 1.45 0.039 10. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 0.72 1.97 0.034 10. BD ( 1) C 4 - C 5 / 85. RY*( 2) C 6 1.76 1.67 0.049 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 3 - C 4 3.20 1.28 0.057 10. BD ( 1) C 4 - C 5 /135. BD*( 1) C 3 - H 8 2.00 1.19 0.044 10. BD ( 1) C 4 - C 5 /139. BD*( 1) C 5 - C 6 1.88 1.28 0.044 10. BD ( 1) C 4 - C 5 /140. BD*( 1) C 5 - H 9 1.52 1.19 0.038 10. BD ( 1) C 4 - C 5 /141. BD*( 1) C 6 - F 12 4.27 1.00 0.058 11. BD ( 2) C 4 - C 5 / 56. RY*( 3) C 3 1.00 0.92 0.030 11. BD ( 2) C 4 - C 5 / 89. RY*( 6) C 6 0.65 2.18 0.037 11. BD ( 2) C 4 - C 5 / 97. RY*( 1) F 10 0.75 1.59 0.034 11. BD ( 2) C 4 - C 5 /129. BD*( 2) C 1 - C 6 25.25 0.29 0.077 11. BD ( 2) C 4 - C 5 /132. BD*( 2) C 2 - C 3 15.59 0.29 0.061 11. BD ( 2) C 4 - C 5 /137. BD*( 2) C 4 - C 5 1.39 0.29 0.018 12. BD ( 1) C 4 - F 10 / 64. RY*( 1) C 4 0.85 1.85 0.036 12. BD ( 1) C 4 - F 10 /131. BD*( 1) C 2 - C 3 1.32 1.58 0.041 12. BD ( 1) C 4 - F 10 /139. BD*( 1) C 5 - C 6 1.32 1.58 0.041 13. BD ( 1) C 5 - C 6 / 34. RY*( 1) C 1 1.31 1.45 0.039 13. BD ( 1) C 5 - C 6 / 35. RY*( 2) C 1 0.72 1.97 0.034 13. BD ( 1) C 5 - C 6 / 65. RY*( 2) C 4 1.76 1.67 0.049 13. BD ( 1) C 5 - C 6 /128. BD*( 1) C 1 - C 6 3.20 1.28 0.057 13. BD ( 1) C 5 - C 6 /130. BD*( 1) C 1 - H 7 2.00 1.19 0.044 13. BD ( 1) C 5 - C 6 /136. BD*( 1) C 4 - C 5 1.88 1.28 0.044 13. BD ( 1) C 5 - C 6 /138. BD*( 1) C 4 - F 10 4.27 1.00 0.058 13. BD ( 1) C 5 - C 6 /140. BD*( 1) C 5 - H 9 1.52 1.19 0.038 14. BD ( 1) C 5 - H 9 / 64. RY*( 1) C 4 0.99 1.36 0.033 14. BD ( 1) C 5 - H 9 / 84. RY*( 1) C 6 0.99 1.36 0.033 14. BD ( 1) C 5 - H 9 /128. BD*( 1) C 1 - C 6 4.08 1.09 0.060 14. BD ( 1) C 5 - H 9 /134. BD*( 1) C 3 - C 4 4.08 1.09 0.060 14. BD ( 1) C 5 - H 9 /136. BD*( 1) C 4 - C 5 1.02 1.09 0.030 14. BD ( 1) C 5 - H 9 /138. BD*( 1) C 4 - F 10 1.07 0.81 0.026 14. BD ( 1) C 5 - H 9 /139. BD*( 1) C 5 - C 6 1.02 1.09 0.030 14. BD ( 1) C 5 - H 9 /141. BD*( 1) C 6 - F 12 1.06 0.81 0.026 15. BD ( 1) C 6 - F 12 / 84. RY*( 1) C 6 0.85 1.85 0.036 15. BD ( 1) C 6 - F 12 /127. BD*( 1) C 1 - C 2 1.32 1.58 0.041 15. BD ( 1) C 6 - F 12 /136. BD*( 1) C 4 - C 5 1.32 1.58 0.041 16. CR ( 1) C 1 / 45. RY*( 2) C 2 2.19 11.00 0.139 16. CR ( 1) C 1 / 85. RY*( 2) C 6 2.19 11.00 0.139 16. CR ( 1) C 1 / 94. RY*( 1) H 7 0.51 10.64 0.066 16. CR ( 1) C 1 /131. BD*( 1) C 2 - C 3 1.10 10.61 0.097 16. CR ( 1) C 1 /133. BD*( 1) C 2 - F 11 0.63 10.33 0.072 16. CR ( 1) C 1 /139. BD*( 1) C 5 - C 6 1.10 10.61 0.097 16. CR ( 1) C 1 /141. BD*( 1) C 6 - F 12 0.63 10.33 0.072 17. CR ( 1) C 2 / 34. RY*( 1) C 1 1.31 10.89 0.107 17. CR ( 1) C 2 / 54. RY*( 1) C 3 1.31 10.89 0.107 17. CR ( 1) C 2 /127. BD*( 1) C 1 - C 2 1.03 10.72 0.094 17. CR ( 1) C 2 /128. BD*( 1) C 1 - C 6 0.55 10.72 0.069 17. CR ( 1) C 2 /130. BD*( 1) C 1 - H 7 0.70 10.63 0.077 17. CR ( 1) C 2 /131. BD*( 1) C 2 - C 3 1.03 10.72 0.094 17. CR ( 1) C 2 /133. BD*( 1) C 2 - F 11 3.56 10.43 0.173 17. CR ( 1) C 2 /134. BD*( 1) C 3 - C 4 0.55 10.72 0.069 17. CR ( 1) C 2 /135. BD*( 1) C 3 - H 8 0.70 10.63 0.077 18. CR ( 1) C 3 / 45. RY*( 2) C 2 2.19 11.00 0.139 18. CR ( 1) C 3 / 65. RY*( 2) C 4 2.19 11.00 0.139 18. CR ( 1) C 3 / 95. RY*( 1) H 8 0.51 10.64 0.066 18. CR ( 1) C 3 /127. BD*( 1) C 1 - C 2 1.10 10.61 0.097 18. CR ( 1) C 3 /133. BD*( 1) C 2 - F 11 0.63 10.33 0.072 18. CR ( 1) C 3 /136. BD*( 1) C 4 - C 5 1.10 10.61 0.097 18. CR ( 1) C 3 /138. BD*( 1) C 4 - F 10 0.63 10.33 0.072 19. CR ( 1) C 4 / 54. RY*( 1) C 3 1.31 10.89 0.107 19. CR ( 1) C 4 / 74. RY*( 1) C 5 1.31 10.89 0.107 19. CR ( 1) C 4 /131. BD*( 1) C 2 - C 3 0.55 10.72 0.069 19. CR ( 1) C 4 /134. BD*( 1) C 3 - C 4 1.03 10.72 0.094 19. CR ( 1) C 4 /135. BD*( 1) C 3 - H 8 0.70 10.63 0.077 19. CR ( 1) C 4 /136. BD*( 1) C 4 - C 5 1.03 10.72 0.094 19. CR ( 1) C 4 /138. BD*( 1) C 4 - F 10 3.56 10.43 0.173 19. CR ( 1) C 4 /139. BD*( 1) C 5 - C 6 0.55 10.72 0.069 19. CR ( 1) C 4 /140. BD*( 1) C 5 - H 9 0.70 10.63 0.077 20. CR ( 1) C 5 / 65. RY*( 2) C 4 2.19 11.00 0.139 20. CR ( 1) C 5 / 85. RY*( 2) C 6 2.19 11.00 0.139 20. CR ( 1) C 5 / 96. RY*( 1) H 9 0.51 10.64 0.066 20. CR ( 1) C 5 /128. BD*( 1) C 1 - C 6 1.10 10.61 0.097 20. CR ( 1) C 5 /134. BD*( 1) C 3 - C 4 1.10 10.61 0.097 20. CR ( 1) C 5 /138. BD*( 1) C 4 - F 10 0.63 10.33 0.072 20. CR ( 1) C 5 /141. BD*( 1) C 6 - F 12 0.63 10.33 0.073 21. CR ( 1) C 6 / 34. RY*( 1) C 1 1.31 10.89 0.107 21. CR ( 1) C 6 / 74. RY*( 1) C 5 1.31 10.89 0.107 21. CR ( 1) C 6 /127. BD*( 1) C 1 - C 2 0.55 10.72 0.069 21. CR ( 1) C 6 /128. BD*( 1) C 1 - C 6 1.03 10.72 0.094 21. CR ( 1) C 6 /130. BD*( 1) C 1 - H 7 0.70 10.63 0.077 21. CR ( 1) C 6 /136. BD*( 1) C 4 - C 5 0.55 10.72 0.069 21. CR ( 1) C 6 /139. BD*( 1) C 5 - C 6 1.03 10.72 0.094 21. CR ( 1) C 6 /140. BD*( 1) C 5 - H 9 0.70 10.63 0.077 21. CR ( 1) C 6 /141. BD*( 1) C 6 - F 12 3.56 10.43 0.173 22. CR ( 1) F 10 / 64. RY*( 1) C 4 2.56 25.27 0.227 23. CR ( 1) F 11 / 44. RY*( 1) C 2 2.56 25.27 0.227 24. CR ( 1) F 12 / 84. RY*( 1) C 6 2.56 25.27 0.227 25. LP ( 1) F 10 / 64. RY*( 1) C 4 8.50 1.85 0.112 25. LP ( 1) F 10 / 67. RY*( 4) C 4 0.56 2.86 0.036 25. LP ( 1) F 10 /134. BD*( 1) C 3 - C 4 1.28 1.58 0.040 25. LP ( 1) F 10 /136. BD*( 1) C 4 - C 5 1.28 1.58 0.040 26. LP ( 2) F 10 / 65. RY*( 2) C 4 0.78 1.35 0.029 26. LP ( 2) F 10 / 68. RY*( 5) C 4 0.84 2.78 0.043 26. LP ( 2) F 10 /131. BD*( 1) C 2 - C 3 0.51 0.96 0.020 26. LP ( 2) F 10 /134. BD*( 1) C 3 - C 4 6.66 0.96 0.072 26. LP ( 2) F 10 /136. BD*( 1) C 4 - C 5 6.66 0.96 0.072 26. LP ( 2) F 10 /139. BD*( 1) C 5 - C 6 0.51 0.96 0.020 27. LP ( 3) F 10 / 66. RY*( 3) C 4 2.15 2.05 0.061 27. LP ( 3) F 10 / 72. RY*( 9) C 4 0.67 1.33 0.027 27. LP ( 3) F 10 /137. BD*( 2) C 4 - C 5 21.44 0.42 0.092 28. LP ( 1) F 11 / 44. RY*( 1) C 2 8.50 1.85 0.112 28. LP ( 1) F 11 / 47. RY*( 4) C 2 0.56 2.86 0.036 28. LP ( 1) F 11 /127. BD*( 1) C 1 - C 2 1.28 1.58 0.040 28. LP ( 1) F 11 /131. BD*( 1) C 2 - C 3 1.28 1.58 0.040 29. LP ( 2) F 11 / 45. RY*( 2) C 2 0.78 1.35 0.029 29. LP ( 2) F 11 / 48. RY*( 5) C 2 0.84 2.78 0.043 29. LP ( 2) F 11 /127. BD*( 1) C 1 - C 2 6.66 0.96 0.072 29. LP ( 2) F 11 /128. BD*( 1) C 1 - C 6 0.51 0.96 0.020 29. LP ( 2) F 11 /131. BD*( 1) C 2 - C 3 6.66 0.96 0.072 29. LP ( 2) F 11 /134. BD*( 1) C 3 - C 4 0.51 0.96 0.020 30. LP ( 3) F 11 / 46. RY*( 3) C 2 2.15 2.05 0.061 30. LP ( 3) F 11 / 52. RY*( 9) C 2 0.67 1.33 0.027 30. LP ( 3) F 11 /132. BD*( 2) C 2 - C 3 21.44 0.42 0.092 31. LP ( 1) F 12 / 84. RY*( 1) C 6 8.50 1.85 0.112 31. LP ( 1) F 12 / 87. RY*( 4) C 6 0.56 2.86 0.036 31. LP ( 1) F 12 /128. BD*( 1) C 1 - C 6 1.28 1.58 0.040 31. LP ( 1) F 12 /139. BD*( 1) C 5 - C 6 1.28 1.58 0.040 32. LP ( 2) F 12 / 85. RY*( 2) C 6 0.78 1.35 0.029 32. LP ( 2) F 12 / 88. RY*( 5) C 6 0.84 2.78 0.043 32. LP ( 2) F 12 /127. BD*( 1) C 1 - C 2 0.51 0.96 0.020 32. LP ( 2) F 12 /128. BD*( 1) C 1 - C 6 6.66 0.96 0.072 32. LP ( 2) F 12 /136. BD*( 1) C 4 - C 5 0.51 0.96 0.020 32. LP ( 2) F 12 /139. BD*( 1) C 5 - C 6 6.66 0.96 0.072 33. LP ( 3) F 12 / 86. RY*( 3) C 6 2.15 2.05 0.061 33. LP ( 3) F 12 / 92. RY*( 9) C 6 0.67 1.33 0.027 33. LP ( 3) F 12 /129. BD*( 2) C 1 - C 6 21.44 0.42 0.092 129. BD*( 2) C 1 - C 6 / 36. RY*( 3) C 1 3.12 0.64 0.089 129. BD*( 2) C 1 - C 6 / 86. RY*( 3) C 6 0.93 1.63 0.078 132. BD*( 2) C 2 - C 3 / 46. RY*( 3) C 2 0.93 1.63 0.078 132. BD*( 2) C 2 - C 3 / 56. RY*( 3) C 3 3.12 0.64 0.089 137. BD*( 2) C 4 - C 5 / 66. RY*( 3) C 4 0.93 1.63 0.078 137. BD*( 2) C 4 - C 5 / 76. RY*( 3) C 5 3.12 0.64 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H3F3) 1. BD ( 1) C 1 - C 2 1.97770 -0.73355 141(v),131(g),135(v),128(g) 85(v),130(g),54(v),55(v) 2. BD ( 1) C 1 - C 6 1.97771 -0.73356 133(v),139(g),140(v),127(g) 45(v),130(g),74(v),75(v) 3. BD ( 2) C 1 - C 6 1.68275 -0.28091 132(v),137(v),129(g),76(v) 117(v),49(v) 4. BD ( 1) C 1 - H 7 1.97481 -0.54507 131(v),139(v),133(v),141(v) 128(g),127(g),84(v),44(v) 5. BD ( 1) C 2 - C 3 1.97771 -0.73355 138(v),127(g),130(v),134(g) 65(v),135(g),34(v),35(v) 6. BD ( 2) C 2 - C 3 1.68275 -0.28090 137(v),129(v),132(g),36(v) 107(v),69(v) 7. BD ( 1) C 2 - F 11 1.99542 -1.02860 128(v),134(v),44(g) 8. BD ( 1) C 3 - C 4 1.97770 -0.73355 133(v),136(g),140(v),131(g) 45(v),135(g),74(v),75(v) 9. BD ( 1) C 3 - H 8 1.97482 -0.54507 136(v),127(v),138(v),133(v) 131(g),134(g),64(v),44(v) 10. BD ( 1) C 4 - C 5 1.97770 -0.73357 141(v),134(g),135(v),139(g) 85(v),140(g),54(v),55(v) 11. BD ( 2) C 4 - C 5 1.68278 -0.28091 129(v),132(v),137(g),56(v) 97(v),89(v) 12. BD ( 1) C 4 - F 10 1.99542 -1.02857 139(v),131(v),64(g) 13. BD ( 1) C 5 - C 6 1.97770 -0.73354 138(v),128(g),130(v),136(g) 65(v),140(g),34(v),35(v) 14. BD ( 1) C 5 - H 9 1.97481 -0.54506 134(v),128(v),138(v),141(v) 136(g),139(g),64(v),84(v) 15. BD ( 1) C 6 - F 12 1.99542 -1.02858 127(v),136(v),84(g) 16. CR ( 1) C 1 1.99889 -10.06606 85(v),45(v),131(v),139(v) 141(v),133(v),94(v) 17. CR ( 1) C 2 1.99850 -10.17064 133(g),34(v),54(v),127(g) 131(g),135(v),130(v),128(v) 134(v) 18. CR ( 1) C 3 1.99889 -10.06607 45(v),65(v),127(v),136(v) 133(v),138(v),95(v) 19. CR ( 1) C 4 1.99850 -10.17063 138(g),74(v),54(v),136(g) 134(g),140(v),135(v),139(v) 131(v) 20. CR ( 1) C 5 1.99889 -10.06607 65(v),85(v),134(v),128(v) 141(v),138(v),96(v) 21. CR ( 1) C 6 1.99850 -10.17064 141(g),34(v),74(v),128(g) 139(g),130(v),140(v),127(v) 136(v) 22. CR ( 1) F 10 1.99994 -24.45398 64(v) 23. CR ( 1) F 11 1.99994 -24.45398 44(v) 24. CR ( 1) F 12 1.99994 -24.45399 84(v) 25. LP ( 1) F 10 1.98826 -1.03422 64(v),134(v),136(v),67(v) 26. LP ( 2) F 10 1.96746 -0.41510 136(v),134(v),68(v),65(v) 131(r),139(r) 27. LP ( 3) F 10 1.91345 -0.41341 137(v),66(v),72(v) 28. LP ( 1) F 11 1.98826 -1.03421 44(v),131(v),127(v),47(v) 29. LP ( 2) F 11 1.96746 -0.41511 131(v),127(v),48(v),45(v) 128(r),134(r) 30. LP ( 3) F 11 1.91344 -0.41341 132(v),46(v),52(v) 31. LP ( 1) F 12 1.98826 -1.03422 84(v),139(v),128(v),87(v) 32. LP ( 2) F 12 1.96746 -0.41511 139(v),128(v),88(v),85(v) 127(r),136(r) 33. LP ( 3) F 12 1.91344 -0.41341 129(v),86(v),92(v) 34. RY*( 1) C 1 0.00473 0.71593 35. RY*( 2) C 1 0.00304 1.23485 36. RY*( 3) C 1 0.00081 0.64092 37. RY*( 4) C 1 0.00050 1.90106 38. RY*( 5) C 1 0.00038 1.20326 39. RY*( 6) C 1 0.00011 2.38781 40. RY*( 7) C 1 0.00006 1.78941 41. RY*( 8) C 1 0.00007 3.14317 42. RY*( 9) C 1 0.00002 3.24038 43. RY*( 10) C 1 0.00003 2.29002 44. RY*( 1) C 2 0.00903 0.81977 45. RY*( 2) C 2 0.00636 0.93855 46. RY*( 3) C 2 0.00276 1.63827 47. RY*( 4) C 2 0.00157 1.82646 48. RY*( 5) C 2 0.00111 2.36280 49. RY*( 6) C 2 0.00105 1.90002 50. RY*( 7) C 2 0.00016 1.82416 51. RY*( 8) C 2 0.00014 3.98316 52. RY*( 9) C 2 0.00008 0.91311 53. RY*( 10) C 2 0.00002 2.34165 54. RY*( 1) C 3 0.00473 0.71592 55. RY*( 2) C 3 0.00304 1.23490 56. RY*( 3) C 3 0.00081 0.64072 57. RY*( 4) C 3 0.00050 1.90124 58. RY*( 5) C 3 0.00038 1.20322 59. RY*( 6) C 3 0.00011 2.38782 60. RY*( 7) C 3 0.00006 1.78942 61. RY*( 8) C 3 0.00007 3.14332 62. RY*( 9) C 3 0.00002 3.24111 63. RY*( 10) C 3 0.00003 2.28921 64. RY*( 1) C 4 0.00903 0.81977 65. RY*( 2) C 4 0.00637 0.93852 66. RY*( 3) C 4 0.00276 1.63820 67. RY*( 4) C 4 0.00157 1.82649 68. RY*( 5) C 4 0.00111 2.36283 69. RY*( 6) C 4 0.00105 1.90002 70. RY*( 7) C 4 0.00016 1.82441 71. RY*( 8) C 4 0.00014 3.98289 72. RY*( 9) C 4 0.00008 0.91316 73. RY*( 10) C 4 0.00002 2.34167 74. RY*( 1) C 5 0.00472 0.71597 75. RY*( 2) C 5 0.00304 1.23489 76. RY*( 3) C 5 0.00081 0.64089 77. RY*( 4) C 5 0.00050 1.90111 78. RY*( 5) C 5 0.00038 1.20320 79. RY*( 6) C 5 0.00011 2.38781 80. RY*( 7) C 5 0.00006 1.78939 81. RY*( 8) C 5 0.00007 3.14305 82. RY*( 9) C 5 0.00002 3.24014 83. RY*( 10) C 5 0.00003 2.29045 84. RY*( 1) C 6 0.00903 0.81977 85. RY*( 2) C 6 0.00636 0.93849 86. RY*( 3) C 6 0.00276 1.63824 87. RY*( 4) C 6 0.00157 1.82652 88. RY*( 5) C 6 0.00111 2.36283 89. RY*( 6) C 6 0.00105 1.90001 90. RY*( 7) C 6 0.00016 1.82479 91. RY*( 8) C 6 0.00014 3.98250 92. RY*( 9) C 6 0.00008 0.91316 93. RY*( 10) C 6 0.00002 2.34165 94. RY*( 1) H 7 0.00127 0.57417 95. RY*( 1) H 8 0.00127 0.57417 96. RY*( 1) H 9 0.00127 0.57417 97. RY*( 1) F 10 0.00080 1.31017 98. RY*( 2) F 10 0.00078 1.43564 99. RY*( 3) F 10 0.00014 2.37181 100. RY*( 4) F 10 0.00003 4.10910 101. RY*( 5) F 10 0.00003 2.25166 102. RY*( 6) F 10 0.00001 1.35322 103. RY*( 7) F 10 0.00002 2.52003 104. RY*( 8) F 10 0.00002 1.83311 105. RY*( 9) F 10 0.00001 1.95433 106. RY*( 10) F 10 0.00000 2.26144 107. RY*( 1) F 11 0.00080 1.31017 108. RY*( 2) F 11 0.00078 1.43564 109. RY*( 3) F 11 0.00014 2.37184 110. RY*( 4) F 11 0.00002 2.07468 111. RY*( 5) F 11 0.00002 3.72566 112. RY*( 6) F 11 0.00003 2.33134 113. RY*( 7) F 11 0.00002 1.84807 114. RY*( 8) F 11 0.00001 1.93937 115. RY*( 9) F 11 0.00002 2.10196 116. RY*( 10) F 11 0.00000 2.26176 117. RY*( 1) F 12 0.00080 1.31018 118. RY*( 2) F 12 0.00078 1.43562 119. RY*( 3) F 12 0.00014 2.37175 120. RY*( 4) F 12 0.00003 4.14557 121. RY*( 5) F 12 0.00003 2.23595 122. RY*( 6) F 12 0.00002 2.51899 123. RY*( 7) F 12 0.00001 1.88467 124. RY*( 8) F 12 0.00001 1.90275 125. RY*( 9) F 12 0.00001 1.33361 126. RY*( 10) F 12 0.00000 2.26144 127. BD*( 1) C 1 - C 2 0.02620 0.54682 128. BD*( 1) C 1 - C 6 0.02620 0.54686 129. BD*( 2) C 1 - C 6 0.39770 0.00502 137(v),132(v),36(g),86(g) 130. BD*( 1) C 1 - H 7 0.01044 0.45849 131. BD*( 1) C 2 - C 3 0.02620 0.54682 132. BD*( 2) C 2 - C 3 0.39772 0.00501 137(v),129(v),56(g),46(g) 133. BD*( 1) C 2 - F 11 0.02943 0.26399 134. BD*( 1) C 3 - C 4 0.02620 0.54683 135. BD*( 1) C 3 - H 8 0.01044 0.45850 136. BD*( 1) C 4 - C 5 0.02620 0.54686 137. BD*( 2) C 4 - C 5 0.39772 0.00502 129(v),132(v),76(g),66(g) 138. BD*( 1) C 4 - F 10 0.02943 0.26397 139. BD*( 1) C 5 - C 6 0.02620 0.54679 140. BD*( 1) C 5 - H 9 0.01044 0.45850 141. BD*( 1) C 6 - F 12 0.02943 0.26398 ------------------------------- Total Lewis 64.42469 ( 97.6132%) Valence non-Lewis 1.46994 ( 2.2272%) Rydberg non-Lewis 0.10537 ( 0.1596%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9922 -3.3255 -0.0014 -0.0013 -0.0008 4.9603 Low frequencies --- 211.6097 253.9691 254.2872 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 211.6097 253.9690 254.2872 Red. masses -- 14.7983 5.1433 5.1497 Frc consts -- 0.3904 0.1955 0.1962 IR Inten -- 0.7955 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.35 0.00 0.00 0.41 0.00 0.00 0.05 2 6 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 0.09 3 6 0.00 0.00 0.35 0.00 0.00 -0.25 0.00 0.00 0.34 4 6 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 -0.01 5 6 0.00 0.00 0.35 0.00 0.00 -0.17 0.00 0.00 -0.38 6 6 0.00 0.00 0.25 0.00 0.00 0.06 0.00 0.00 -0.08 7 1 0.00 0.00 0.08 0.00 0.00 0.66 0.00 0.00 0.07 8 1 0.00 0.00 0.08 0.00 0.00 -0.39 0.00 0.00 0.54 9 1 0.00 0.00 0.09 0.00 0.00 -0.27 0.00 0.00 -0.61 10 9 0.00 0.00 -0.38 0.00 0.00 0.20 0.00 0.00 0.02 11 9 0.00 0.00 -0.38 0.00 0.00 -0.08 0.00 0.00 -0.19 12 9 0.00 0.00 -0.38 0.00 0.00 -0.12 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 325.5576 326.1183 507.5171 Red. masses -- 14.8515 14.8803 7.9297 Frc consts -- 0.9274 0.9324 1.2034 IR Inten -- 1.7577 1.7458 8.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.01 0.00 0.04 -0.13 0.00 0.38 -0.06 0.00 2 6 -0.13 -0.01 0.00 0.02 -0.15 0.00 0.16 0.19 0.00 3 6 -0.19 -0.08 0.00 -0.05 -0.20 0.00 0.11 0.15 0.00 4 6 -0.15 -0.01 0.00 0.02 -0.13 0.00 -0.23 0.03 0.00 5 6 -0.14 0.02 0.00 0.06 -0.25 0.00 0.06 -0.19 0.00 6 6 -0.14 -0.03 0.00 0.00 -0.14 0.00 0.10 -0.22 0.00 7 1 -0.26 -0.01 0.00 0.04 -0.19 0.00 0.38 -0.07 0.00 8 1 -0.22 -0.06 0.00 -0.02 -0.23 0.00 0.39 -0.08 0.00 9 1 -0.19 0.00 0.00 0.05 -0.25 0.00 0.39 -0.06 0.00 10 9 -0.15 0.19 0.00 0.14 0.60 0.00 -0.31 0.05 0.00 11 9 0.55 0.26 0.00 0.22 -0.11 0.00 -0.04 0.16 0.00 12 9 0.27 -0.39 0.00 -0.43 0.18 0.00 -0.08 -0.13 0.00 7 8 9 A A A Frequencies -- 507.7906 554.1912 582.9207 Red. masses -- 7.9317 4.3482 17.3020 Frc consts -- 1.2050 0.7868 3.4639 IR Inten -- 8.3790 0.0005 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.03 -0.18 0.00 -0.02 0.00 0.00 2 6 0.19 -0.14 0.00 -0.17 -0.07 0.00 -0.10 0.26 0.00 3 6 0.22 0.26 0.00 -0.14 0.12 0.00 0.01 0.02 0.00 4 6 0.03 0.25 0.00 0.03 0.18 0.00 0.27 -0.04 0.00 5 6 -0.12 0.30 0.00 0.17 0.07 0.00 0.01 -0.02 0.00 6 6 -0.22 -0.08 0.00 0.14 -0.12 0.00 -0.18 -0.22 0.00 7 1 0.07 0.40 0.00 -0.08 -0.49 0.00 -0.03 0.01 0.00 8 1 0.07 0.38 0.00 -0.38 0.31 0.00 0.02 0.03 0.00 9 1 0.07 0.38 0.00 0.46 0.18 0.00 0.01 -0.03 0.00 10 9 0.00 0.02 0.00 -0.02 -0.14 0.00 0.50 -0.08 0.00 11 9 0.10 -0.24 0.00 0.13 0.05 0.00 -0.18 0.47 0.00 12 9 -0.18 -0.21 0.00 -0.11 0.09 0.00 -0.32 -0.39 0.00 10 11 12 A A A Frequencies -- 606.6033 606.9121 665.7268 Red. masses -- 4.4000 4.4063 3.0946 Frc consts -- 0.9539 0.9562 0.8081 IR Inten -- 0.0001 0.0000 1.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.15 2 6 0.00 0.00 -0.17 0.00 0.00 0.40 0.00 0.00 0.20 3 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.15 4 6 0.00 0.00 0.43 0.00 0.00 -0.06 0.00 0.00 0.20 5 6 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.15 6 6 0.00 0.00 -0.26 0.00 0.00 -0.35 0.00 0.00 0.20 7 1 0.00 0.00 0.68 0.00 0.00 -0.09 0.00 0.00 -0.52 8 1 0.00 0.00 -0.41 0.00 0.00 -0.54 0.00 0.00 -0.52 9 1 0.00 0.00 -0.26 0.00 0.00 0.63 0.00 0.00 -0.52 10 9 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 11 9 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.01 12 9 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 816.8763 835.5384 836.0577 Red. masses -- 1.3701 1.4300 1.4290 Frc consts -- 0.5386 0.5882 0.5885 IR Inten -- 101.3037 0.0106 0.0130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.04 2 6 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.07 3 6 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 0.09 4 6 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.02 5 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.14 6 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.05 7 1 0.00 0.00 0.58 0.00 0.00 0.76 0.00 0.00 -0.24 8 1 0.00 0.00 0.57 0.00 0.00 -0.60 0.00 0.00 -0.53 9 1 0.00 0.00 0.56 0.00 0.00 -0.17 0.00 0.00 0.79 10 9 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 11 9 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 12 9 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1021.2644 1021.3800 1025.5442 Red. masses -- 2.6194 2.6327 6.2602 Frc consts -- 1.6096 1.6182 3.8793 IR Inten -- 42.5153 42.7379 0.0498 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.21 0.00 -0.15 0.07 0.00 0.39 -0.06 0.00 2 6 -0.02 0.07 0.00 0.03 -0.02 0.00 -0.01 0.03 0.00 3 6 -0.19 0.00 0.00 0.07 -0.18 0.00 -0.24 -0.32 0.00 4 6 -0.01 0.02 0.00 0.07 -0.01 0.00 0.04 -0.01 0.00 5 6 0.11 -0.11 0.00 0.18 0.11 0.00 -0.14 0.38 0.00 6 6 0.02 0.05 0.00 0.04 0.03 0.00 -0.02 -0.02 0.00 7 1 0.15 0.71 0.00 -0.14 0.18 0.00 0.40 -0.07 0.00 8 1 -0.46 0.22 0.00 0.36 -0.43 0.00 -0.24 -0.35 0.00 9 1 0.27 -0.06 0.00 0.64 0.29 0.00 -0.13 0.40 0.00 10 9 0.02 -0.02 0.00 -0.11 0.01 0.00 0.00 0.00 0.00 11 9 0.03 -0.10 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 12 9 -0.04 -0.07 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1164.0044 1164.7036 1234.5516 Red. masses -- 2.0210 2.0162 1.3312 Frc consts -- 1.6134 1.6115 1.1954 IR Inten -- 104.9412 104.9451 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 2 6 0.05 -0.16 0.00 0.04 -0.05 0.00 -0.09 -0.03 0.00 3 6 0.03 -0.03 0.00 0.04 -0.03 0.00 -0.02 0.01 0.00 4 6 0.03 -0.03 0.00 0.17 -0.02 0.00 0.02 0.09 0.00 5 6 -0.02 -0.01 0.00 0.06 0.02 0.00 0.02 0.01 0.00 6 6 -0.07 -0.11 0.00 0.09 0.08 0.00 0.08 -0.06 0.00 7 1 0.12 0.76 0.00 -0.02 -0.16 0.00 0.09 0.56 0.00 8 1 -0.40 0.32 0.00 -0.45 0.38 0.00 0.44 -0.36 0.00 9 1 0.23 0.08 0.00 -0.69 -0.27 0.00 -0.53 -0.20 0.00 10 9 -0.02 0.01 0.00 -0.12 0.02 0.00 0.00 -0.01 0.00 11 9 -0.04 0.11 0.00 -0.02 0.03 0.00 0.01 0.00 0.00 12 9 0.05 0.07 0.00 -0.06 -0.06 0.00 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1370.3472 1405.5974 1515.8056 Red. masses -- 7.1571 12.5704 4.6002 Frc consts -- 7.9186 14.6326 6.2274 IR Inten -- 0.0008 0.0000 61.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.34 0.00 -0.03 0.01 0.00 -0.17 -0.04 0.00 2 6 -0.25 -0.09 0.00 -0.19 0.50 0.00 0.08 0.26 0.00 3 6 0.27 -0.22 0.00 0.02 0.03 0.00 0.10 -0.09 0.00 4 6 0.04 0.26 0.00 0.53 -0.09 0.00 -0.24 -0.11 0.00 5 6 -0.32 -0.12 0.00 0.01 -0.03 0.00 0.01 0.17 0.00 6 6 0.20 -0.17 0.00 -0.34 -0.42 0.00 0.23 -0.20 0.00 7 1 -0.06 -0.38 0.00 -0.07 0.01 0.00 -0.15 0.33 0.00 8 1 -0.30 0.24 0.00 0.05 0.06 0.00 -0.50 0.39 0.00 9 1 0.36 0.14 0.00 0.03 -0.07 0.00 -0.38 0.06 0.00 10 9 0.00 0.01 0.00 -0.19 0.03 0.00 0.06 0.00 0.00 11 9 -0.01 0.00 0.00 0.07 -0.18 0.00 0.01 -0.06 0.00 12 9 0.01 -0.01 0.00 0.12 0.15 0.00 -0.02 0.02 0.00 25 26 27 A A A Frequencies -- 1516.3762 1673.3461 1673.6665 Red. masses -- 4.6109 7.6569 7.6586 Frc consts -- 6.2468 12.6321 12.6397 IR Inten -- 60.8580 203.6401 203.8583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.14 0.00 0.10 -0.25 0.00 0.15 0.32 0.00 2 6 0.29 -0.03 0.00 -0.24 0.15 0.00 -0.27 -0.22 0.00 3 6 -0.12 -0.14 0.00 0.31 -0.27 0.00 0.12 0.11 0.00 4 6 -0.07 0.29 0.00 -0.17 0.24 0.00 -0.19 -0.29 0.00 5 6 0.15 -0.05 0.00 0.23 -0.07 0.00 0.32 0.20 0.00 6 6 -0.17 -0.19 0.00 -0.28 0.25 0.00 -0.18 -0.18 0.00 7 1 -0.19 -0.53 0.00 0.20 0.23 0.00 0.04 -0.41 0.00 8 1 -0.13 -0.19 0.00 -0.38 0.29 0.00 0.10 0.17 0.00 9 1 -0.46 -0.30 0.00 -0.14 -0.23 0.00 -0.43 -0.07 0.00 10 9 0.03 -0.03 0.00 0.02 -0.01 0.00 0.02 0.01 0.00 11 9 -0.03 0.02 0.00 0.02 -0.02 0.00 0.01 0.02 0.00 12 9 0.04 0.05 0.00 0.01 -0.01 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 3253.3019 3254.0450 3254.1809 Red. masses -- 1.0933 1.0931 1.0931 Frc consts -- 6.8179 6.8195 6.8202 IR Inten -- 0.0080 0.7709 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.06 0.01 0.00 0.04 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.04 0.00 -0.04 -0.05 0.00 -0.02 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.58 -0.09 0.00 0.67 -0.11 0.00 -0.43 0.07 0.00 8 1 -0.40 -0.49 0.00 0.45 0.56 0.00 0.17 0.21 0.00 9 1 -0.18 0.46 0.00 -0.04 0.11 0.00 -0.30 0.80 0.00 10 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 9 and mass 18.99840 Atom 11 has atomic number 9 and mass 18.99840 Atom 12 has atomic number 9 and mass 18.99840 Molecular mass: 132.01868 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1032.093521032.193082064.28660 X 0.99999 0.00456 0.00000 Y -0.00456 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08392 0.08391 0.04196 Rotational constants (GHZ): 1.74862 1.74845 0.87427 Zero-point vibrational energy 200014.4 (Joules/Mol) 47.80458 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 304.46 365.40 365.86 468.40 469.21 (Kelvin) 730.20 730.60 797.36 838.69 872.77 873.21 957.83 1175.30 1202.15 1202.90 1469.37 1469.54 1475.53 1674.74 1675.75 1776.24 1971.62 2022.34 2180.90 2181.72 2407.57 2408.03 4680.77 4681.84 4682.03 Zero-point correction= 0.076181 (Hartree/Particle) Thermal correction to Energy= 0.082924 Thermal correction to Enthalpy= 0.083869 Thermal correction to Gibbs Free Energy= 0.044789 Sum of electronic and zero-point Energies= -529.870371 Sum of electronic and thermal Energies= -529.863628 Sum of electronic and thermal Enthalpies= -529.862684 Sum of electronic and thermal Free Energies= -529.901763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.036 26.095 82.250 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.546 Rotational 0.889 2.981 29.177 Vibrational 50.258 20.133 12.527 Vibration 1 0.643 1.823 2.030 Vibration 2 0.665 1.756 1.703 Vibration 3 0.665 1.756 1.701 Vibration 4 0.710 1.624 1.282 Vibration 5 0.710 1.623 1.279 Vibration 6 0.863 1.233 0.640 Vibration 7 0.863 1.233 0.639 Vibration 8 0.910 1.131 0.536 Vibration 9 0.940 1.068 0.480 Vibration 10 0.965 1.018 0.438 Vibration 11 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.250375D-20 -20.601410 -47.436499 Total V=0 0.275138D+15 14.439550 33.248292 Vib (Bot) 0.791062D-34 -34.101789 -78.522272 Vib (Bot) 1 0.937990D+00 -0.027802 -0.064016 Vib (Bot) 2 0.767032D+00 -0.115187 -0.265227 Vib (Bot) 3 0.765955D+00 -0.115797 -0.266632 Vib (Bot) 4 0.575487D+00 -0.239964 -0.552539 Vib (Bot) 5 0.574302D+00 -0.240860 -0.554600 Vib (Bot) 6 0.321671D+00 -0.492588 -1.134227 Vib (Bot) 7 0.321419D+00 -0.492929 -1.135011 Vib (Bot) 8 0.282034D+00 -0.549699 -1.265729 Vib (Bot) 9 0.260646D+00 -0.583948 -1.344590 Vib (Bot) 10 0.244484D+00 -0.611750 -1.408606 Vib (Bot) 11 0.244281D+00 -0.612110 -1.409435 Vib (V=0) 0.869301D+01 0.939170 2.162519 Vib (V=0) 1 0.156293D+01 0.193940 0.446564 Vib (V=0) 2 0.141561D+01 0.150943 0.347559 Vib (V=0) 3 0.141471D+01 0.150666 0.346922 Vib (V=0) 4 0.126236D+01 0.101182 0.232979 Vib (V=0) 5 0.126146D+01 0.100874 0.232270 Vib (V=0) 6 0.109454D+01 0.039230 0.090330 Vib (V=0) 7 0.109440D+01 0.039176 0.090205 Vib (V=0) 8 0.107406D+01 0.031028 0.071444 Vib (V=0) 9 0.106386D+01 0.026884 0.061903 Vib (V=0) 10 0.105657D+01 0.023899 0.055030 Vib (V=0) 11 0.105648D+01 0.023863 0.054945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596222D+08 7.775408 17.903539 Rotational 0.530849D+06 5.724971 13.182234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228956 0.000000341 0.000165699 2 6 -0.000413763 0.000023618 0.000249865 3 6 0.000026051 -0.000008715 -0.000324413 4 6 0.000386178 0.000004939 0.000239112 5 6 -0.000229631 0.000004143 0.000076545 6 6 0.000013780 -0.000016807 -0.000417300 7 1 -0.000010707 -0.000001093 -0.000012883 8 1 -0.000002896 0.000000111 0.000022604 9 1 0.000015339 0.000000518 -0.000003809 10 9 -0.000219287 -0.000002808 -0.000132708 11 9 0.000214973 -0.000008817 -0.000114021 12 9 -0.000008993 0.000004570 0.000251310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417300 RMS 0.000170695 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000013( 1) 3 C 2 -0.000087( 2) 1 -0.000426( 12) 4 C 3 -0.000131( 3) 2 -0.000195( 13) 1 0.000031( 22) 0 5 C 4 -0.000084( 4) 3 -0.000544( 14) 2 0.000012( 23) 0 6 C 1 0.000080( 5) 2 0.000378( 15) 3 0.000011( 24) 0 7 H 1 0.000016( 6) 6 -0.000011( 16) 5 0.000002( 25) 0 8 H 3 0.000023( 7) 2 -0.000005( 17) 1 0.000000( 26) 0 9 H 5 0.000015( 8) 4 -0.000008( 18) 3 -0.000001( 27) 0 10 F 4 -0.000256( 9) 3 -0.000004( 19) 2 0.000006( 28) 0 11 F 2 -0.000243( 10) 1 0.000006( 20) 6 0.000020( 29) 0 12 F 6 -0.000251( 11) 1 -0.000006( 21) 2 0.000010( 30) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000544365 RMS 0.000172114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.02757 0.03587 0.05177 0.05558 0.07017 Eigenvalues --- 0.12362 0.15134 0.15900 0.16414 0.18371 Eigenvalues --- 0.21748 0.27936 0.28615 0.29314 0.33989 Eigenvalues --- 0.37108 0.37144 0.37595 0.40549 0.42074 Eigenvalues --- 0.42190 0.45337 0.46805 0.51366 0.52980 Eigenvalues --- 0.62019 0.65647 1.72716 2.94650 25.31956 Angle between quadratic step and forces= 47.81 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.62831 0.00001 0.00000 -0.00006 -0.00006 2.62825 B2 2.62832 -0.00009 0.00000 0.00000 0.00000 2.62832 B3 2.62830 -0.00013 0.00000 -0.00002 -0.00002 2.62827 B4 2.62826 -0.00008 0.00000 0.00000 0.00000 2.62826 B5 2.62826 0.00008 0.00000 -0.00008 -0.00008 2.62818 B6 2.04626 0.00002 0.00000 0.00011 0.00011 2.04637 B7 2.04624 0.00002 0.00000 0.00013 0.00013 2.04637 B8 2.04625 0.00002 0.00000 0.00009 0.00009 2.04634 B9 2.54220 -0.00026 0.00000 -0.00072 -0.00072 2.54147 B10 2.54216 -0.00024 0.00000 -0.00078 -0.00078 2.54138 B11 2.54218 -0.00025 0.00000 -0.00070 -0.00070 2.54148 A1 2.14654 -0.00043 0.00000 -0.00106 -0.00106 2.14548 A2 2.04226 -0.00020 0.00000 0.00087 0.00087 2.04313 A3 2.14647 -0.00054 0.00000 -0.00061 -0.00061 2.14586 A4 2.04228 0.00038 0.00000 0.00092 0.00092 2.04321 A5 2.12049 -0.00001 0.00000 -0.00058 -0.00058 2.11991 A6 2.12058 0.00000 0.00000 -0.00040 -0.00040 2.12019 A7 2.12041 -0.00001 0.00000 -0.00029 -0.00029 2.12012 A8 2.06836 0.00000 0.00000 0.00027 0.00027 2.06863 A9 2.06825 0.00001 0.00000 0.00055 0.00055 2.06880 A10 2.06829 -0.00001 0.00000 0.00024 0.00024 2.06853 D1 -0.00012 0.00003 0.00000 0.00012 0.00012 0.00000 D2 0.00007 0.00001 0.00000 -0.00007 -0.00007 0.00000 D3 0.00007 0.00001 0.00000 -0.00007 -0.00007 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 D8 3.14142 0.00002 0.00000 0.00017 0.00017 3.14159 D9 3.14152 0.00001 0.00000 0.00008 0.00008 3.14159 Item Value Threshold Converged? 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 6 minutes 18.6 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 4 22:38:07 2011.