Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_HFC=CHF_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- HFC=CHF optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.5387 0.387 0. H -2.00554 -0.54071 0. C -1.86343 1.56197 0. H -2.39659 2.48968 0. F -3.8887 0.387 0. F -0.51343 1.56197 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,5) 1.35 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,6) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2269 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.8865 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,6) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,6) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 0.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(5,1,3,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538700 0.386997 0.000000 2 1 0 -2.005536 -0.540708 0.000000 3 6 0 -1.863425 1.561974 0.000000 4 1 0 -2.396589 2.489679 0.000000 5 9 0 -3.888700 0.386997 0.000000 6 9 0 -0.513425 1.561974 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.107479 0.000000 4 H 2.107479 3.055514 1.070000 0.000000 5 F 1.350000 2.099272 2.341433 2.578307 0.000000 6 F 2.341433 2.578307 1.350000 2.099272 3.573940 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group C2H[SGH(C2H2F2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338728 0.586860 0.000000 2 1 0 -1.408719 0.591229 0.000000 3 6 0 0.338728 -0.586860 0.000000 4 1 0 1.408719 -0.591229 0.000000 5 9 0 0.338728 1.754573 0.000000 6 9 0 -0.338728 -1.754573 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8486368 3.9431021 3.6873428 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.1461051866 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.96D-03 NBF= 26 9 9 26 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 9 26 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4021719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -277.041193845 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.71703 -24.71703 -10.27545 -10.27471 -1.22626 Alpha occ. eigenvalues -- -1.22228 -0.77048 -0.62214 -0.55157 -0.52787 Alpha occ. eigenvalues -- -0.48366 -0.47102 -0.44576 -0.40897 -0.36730 Alpha occ. eigenvalues -- -0.25086 Alpha virt. eigenvalues -- 0.01296 0.08474 0.13087 0.13753 0.24981 Alpha virt. eigenvalues -- 0.34123 0.51515 0.51871 0.55570 0.57280 Alpha virt. eigenvalues -- 0.59958 0.62579 0.82600 0.82623 0.94638 Alpha virt. eigenvalues -- 0.98662 1.10571 1.17375 1.20858 1.24766 Alpha virt. eigenvalues -- 1.32718 1.34174 1.36447 1.43412 1.49662 Alpha virt. eigenvalues -- 1.62773 1.71485 1.74161 1.79278 1.79822 Alpha virt. eigenvalues -- 1.83617 1.84495 1.91990 1.95915 2.00067 Alpha virt. eigenvalues -- 2.03590 2.07981 2.21075 2.28941 2.42875 Alpha virt. eigenvalues -- 2.43991 2.57969 2.64099 2.67092 2.77411 Alpha virt. eigenvalues -- 3.01172 3.02490 3.05484 3.44538 3.53614 Alpha virt. eigenvalues -- 4.08671 4.25502 4.44256 4.69729 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -24.71703 -24.71703 -10.27545 -10.27471 -1.22626 1 1 C 1S -0.00001 0.00000 0.70188 0.70221 -0.05051 2 2S 0.00002 0.00027 0.03387 0.03458 0.09036 3 2PX 0.00025 0.00025 0.00039 0.00068 0.04172 4 2PY 0.00041 0.00041 0.00123 0.00080 0.05020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00028 -0.00043 -0.00451 -0.01117 0.03403 7 3PX 0.00013 -0.00045 0.00229 -0.00112 -0.01447 8 3PY -0.00081 -0.00038 0.00111 0.00301 -0.00957 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 0.00009 -0.00650 -0.00607 -0.00506 11 4YY 0.00039 0.00018 -0.00617 -0.00574 0.01183 12 4ZZ -0.00005 -0.00001 -0.00693 -0.00669 -0.00923 13 4XY 0.00016 0.00017 0.00025 0.00031 0.01086 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 H 1S -0.00005 0.00001 -0.00015 -0.00025 0.01138 17 2S 0.00009 -0.00025 0.00235 0.00119 -0.00553 18 3PX -0.00005 -0.00006 0.00003 -0.00016 0.00371 19 3PY 0.00004 -0.00001 -0.00016 -0.00011 0.00123 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.00001 0.00000 0.70188 -0.70221 -0.05051 22 2S -0.00002 0.00027 0.03387 -0.03458 0.09036 23 2PX 0.00025 -0.00025 -0.00039 0.00068 -0.04172 24 2PY 0.00041 -0.00041 -0.00123 0.00080 -0.05020 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00028 -0.00043 -0.00451 0.01117 0.03403 27 3PX 0.00013 0.00045 -0.00229 -0.00112 0.01447 28 3PY -0.00081 0.00038 -0.00111 0.00301 0.00957 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00016 0.00009 -0.00650 0.00607 -0.00506 31 4YY -0.00039 0.00018 -0.00617 0.00574 0.01183 32 4ZZ 0.00005 -0.00001 -0.00693 0.00669 -0.00923 33 4XY -0.00016 0.00017 0.00025 -0.00031 0.01086 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00005 0.00001 -0.00015 0.00025 0.01138 37 2S -0.00009 -0.00025 0.00235 -0.00119 -0.00553 38 3PX -0.00005 0.00006 -0.00003 -0.00016 -0.00371 39 3PY 0.00004 0.00001 0.00016 -0.00011 -0.00123 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S 0.70215 0.70216 0.00008 0.00003 -0.15616 42 2S 0.01384 0.01389 0.00075 0.00051 0.34817 43 2PX -0.00026 -0.00028 -0.00007 -0.00007 -0.03386 44 2PY -0.00047 -0.00048 -0.00009 -0.00008 -0.06034 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.01087 0.01073 -0.00269 -0.00128 0.33165 47 3PX 0.00011 0.00014 0.00078 0.00082 -0.01692 48 3PY 0.00029 0.00024 0.00129 0.00110 -0.03089 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00576 -0.00570 0.00035 0.00014 0.00757 51 4YY -0.00596 -0.00587 -0.00003 -0.00038 0.01484 52 4ZZ -0.00568 -0.00562 0.00062 0.00058 0.00426 53 4XY -0.00019 -0.00016 -0.00050 -0.00050 0.00657 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 F 1S -0.70215 0.70216 0.00008 -0.00003 -0.15616 57 2S -0.01384 0.01389 0.00075 -0.00051 0.34817 58 2PX -0.00026 0.00028 0.00007 -0.00007 0.03386 59 2PY -0.00047 0.00048 0.00009 -0.00008 0.06034 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.01087 0.01073 -0.00269 0.00128 0.33165 62 3PX 0.00011 -0.00014 -0.00078 0.00082 0.01692 63 3PY 0.00029 -0.00024 -0.00129 0.00110 0.03089 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00576 -0.00570 0.00035 -0.00014 0.00757 66 4YY 0.00596 -0.00587 -0.00003 0.00038 0.01484 67 4ZZ 0.00568 -0.00562 0.00062 -0.00058 0.00426 68 4XY 0.00019 -0.00016 -0.00050 0.00050 0.00657 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -1.22228 -0.77048 -0.62214 -0.55157 -0.52787 1 1 C 1S -0.03866 -0.14924 -0.10716 -0.00586 -0.00530 2 2S 0.06957 0.30573 0.22769 0.00985 0.00550 3 2PX 0.03680 0.04644 -0.11852 -0.24607 0.09043 4 2PY 0.07572 -0.13767 0.10809 -0.12001 -0.28640 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01046 0.20391 0.19182 0.00332 -0.01233 7 3PX -0.00699 -0.03089 -0.04227 -0.08312 0.05890 8 3PY 0.01130 -0.04124 0.00566 -0.00858 -0.07152 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00322 -0.00395 -0.00326 -0.00261 0.00232 11 4YY 0.00423 -0.00333 -0.00572 -0.00221 -0.01390 12 4ZZ -0.00762 -0.01464 -0.01112 0.00208 0.00198 13 4XY 0.01343 -0.01105 0.00837 -0.00895 -0.01453 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 H 1S 0.00836 0.08777 0.14795 0.12631 -0.04200 17 2S -0.00425 0.00414 0.07102 0.07558 -0.00308 18 3PX 0.00259 0.00893 0.01083 0.00572 -0.00166 19 3PY 0.00142 -0.00131 0.00216 -0.00328 -0.00597 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.03866 -0.14924 0.10716 0.00586 -0.00530 22 2S -0.06957 0.30573 -0.22769 -0.00985 0.00550 23 2PX 0.03680 -0.04644 -0.11852 -0.24607 -0.09043 24 2PY 0.07572 0.13767 0.10809 -0.12001 0.28640 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.01046 0.20391 -0.19182 -0.00332 -0.01233 27 3PX -0.00699 0.03089 -0.04227 -0.08312 -0.05890 28 3PY 0.01130 0.04124 0.00566 -0.00858 0.07152 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00322 -0.00395 0.00326 0.00261 0.00232 31 4YY -0.00423 -0.00333 0.00572 0.00221 -0.01390 32 4ZZ 0.00762 -0.01464 0.01112 -0.00208 0.00198 33 4XY -0.01343 -0.01105 -0.00837 0.00895 -0.01453 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00836 0.08777 -0.14795 -0.12631 -0.04200 37 2S 0.00425 0.00414 -0.07102 -0.07558 -0.00308 38 3PX 0.00259 -0.00893 0.01083 0.00572 0.00166 39 3PY 0.00142 0.00131 0.00216 -0.00328 0.00597 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S -0.15784 0.05313 0.04520 -0.03512 -0.02995 42 2S 0.35508 -0.12353 -0.09233 0.05893 0.04332 43 2PX -0.03434 -0.03341 -0.18544 0.02462 0.31587 44 2PY -0.05941 -0.10968 -0.16658 0.31748 0.16715 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.32576 -0.14462 -0.16543 0.16027 0.14641 47 3PX -0.01498 -0.02165 -0.11113 0.00855 0.19320 48 3PY -0.03065 -0.07014 -0.10078 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0.00000 0.00000 0.00096 69 4XZ 0.00000 0.00000 0.00000 0.00031 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70665 3 2PX 0.72732 4 2PY 0.61852 5 2PZ 0.63719 6 3S 0.46490 7 3PX 0.15622 8 3PY 0.09486 9 3PZ 0.43182 10 4XX 0.00091 11 4YY 0.00685 12 4ZZ -0.02586 13 4XY 0.02031 14 4XZ 0.00273 15 4YZ 0.01437 16 2 H 1S 0.53850 17 2S 0.33021 18 3PX 0.00885 19 3PY 0.00154 20 3PZ 0.00332 21 3 C 1S 1.99170 22 2S 0.70665 23 2PX 0.72732 24 2PY 0.61852 25 2PZ 0.63719 26 3S 0.46490 27 3PX 0.15622 28 3PY 0.09486 29 3PZ 0.43182 30 4XX 0.00091 31 4YY 0.00685 32 4ZZ -0.02586 33 4XY 0.02031 34 4XZ 0.00273 35 4YZ 0.01437 36 4 H 1S 0.53850 37 2S 0.33021 38 3PX 0.00885 39 3PY 0.00154 40 3PZ 0.00332 41 5 F 1S 1.99321 42 2S 0.95043 43 2PX 1.13065 44 2PY 0.99269 45 2PZ 1.18351 46 3S 0.96447 47 3PX 0.67465 48 3PY 0.59932 49 3PZ 0.72220 50 4XX 0.01349 51 4YY 0.02683 52 4ZZ 0.00723 53 4XY 0.00553 54 4XZ 0.00104 55 4YZ 0.00382 56 6 F 1S 1.99321 57 2S 0.95043 58 2PX 1.13065 59 2PY 0.99269 60 2PZ 1.18351 61 3S 0.96447 62 3PX 0.67465 63 3PY 0.59932 64 3PZ 0.72220 65 4XX 0.01349 66 4YY 0.02683 67 4ZZ 0.00723 68 4XY 0.00553 69 4XZ 0.00104 70 4YZ 0.00382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.776253 0.363953 0.532719 -0.069575 0.277654 -0.032515 2 H 0.363953 0.610416 -0.069575 0.006203 -0.030611 0.002048 3 C 0.532719 -0.069575 4.776253 0.363953 -0.032515 0.277654 4 H -0.069575 0.006203 0.363953 0.610416 0.002048 -0.030611 5 F 0.277654 -0.030611 -0.032515 0.002048 9.052227 0.000275 6 F -0.032515 0.002048 0.277654 -0.030611 0.000275 9.052227 Mulliken charges: 1 1 C 0.151511 2 H 0.117566 3 C 0.151511 4 H 0.117566 5 F -0.269077 6 F -0.269077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269077 3 C 0.269077 5 F -0.269077 6 F -0.269077 Electronic spatial extent (au): = 290.1031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7244 YY= -24.6605 ZZ= -21.8457 XY= -1.9033 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0191 YY= -2.9170 ZZ= -0.1021 XY= -1.9033 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.2604 YYYY= -222.9313 ZZZZ= -17.7471 XXXY= -8.6641 XXXZ= 0.0000 YYYX= -8.6074 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.9599 XXZZ= -10.9418 YYZZ= -37.9156 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.1212 N-N= 1.101461051866D+02 E-N=-8.758004759639D+02 KE= 2.749408943771D+02 Symmetry AG KE= 1.318834827884D+02 Symmetry BG KE= 6.016747569974D+00 Symmetry AU KE= 8.979887422907D+00 Symmetry BU KE= 1.280607765958D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -24.717035 37.082759 2 (AG)--O -24.717034 37.083430 3 (AG)--O -10.275452 15.878090 4 (BU)--O -10.274706 15.890343 5 (AG)--O -1.226263 3.622196 6 (BU)--O -1.222284 3.676640 7 (AG)--O -0.770484 2.039790 8 (BU)--O -0.622143 2.133337 9 (BU)--O -0.551570 2.167203 10 (AG)--O -0.527872 2.528702 11 (AG)--O -0.483659 2.212378 12 (AU)--O -0.471020 2.514966 13 (BG)--O -0.445756 3.008374 14 (BU)--O -0.408974 3.080107 15 (AG)--O -0.367295 2.577156 16 (AU)--O -0.250865 1.974977 17 (BG)--V 0.012960 1.794698 18 (BU)--V 0.084744 2.543758 19 (BU)--V 0.130874 1.212328 20 (AG)--V 0.137532 1.530370 21 (AG)--V 0.249810 2.085599 22 (BU)--V 0.341234 2.023558 23 (AU)--V 0.515150 1.951559 24 (AG)--V 0.518707 1.924804 25 (AG)--V 0.555704 2.605498 26 (BU)--V 0.572796 2.725017 27 (BG)--V 0.599578 2.098784 28 (BU)--V 0.625791 2.101716 29 (AG)--V 0.826001 2.239899 30 (BU)--V 0.826234 2.389049 31 (AG)--V 0.946376 2.549631 32 (BU)--V 0.986623 2.558891 33 (BU)--V 1.105710 3.070278 34 (BG)--V 1.173750 4.155902 35 (AU)--V 1.208580 4.446942 36 (AG)--V 1.247664 3.536295 37 (AU)--V 1.327181 2.566885 38 (AG)--V 1.341743 4.038181 39 (BU)--V 1.364465 4.207425 40 (BG)--V 1.434117 2.846267 41 (AU)--V 1.496619 2.617388 42 (AG)--V 1.627730 3.074420 43 (BU)--V 1.714853 3.803026 44 (AG)--V 1.741614 3.148700 45 (BG)--V 1.792780 2.802238 46 (BU)--V 1.798222 3.035115 47 (AG)--V 1.836167 3.302045 48 (AU)--V 1.844950 2.830642 49 (BU)--V 1.919904 3.055890 50 (BU)--V 1.959152 3.765761 51 (AG)--V 2.000673 3.251035 52 (BG)--V 2.035904 3.200084 53 (AG)--V 2.079812 3.239172 54 (BU)--V 2.210751 3.404688 55 (AU)--V 2.289408 3.413454 56 (BG)--V 2.428752 3.526187 57 (BU)--V 2.439915 4.131263 58 (BG)--V 2.579692 3.746040 59 (AG)--V 2.640988 4.542017 60 (AU)--V 2.670923 3.804468 61 (AG)--V 2.774106 4.378889 62 (BU)--V 3.011722 5.809596 63 (BU)--V 3.024898 4.817677 64 (AG)--V 3.054842 5.191590 65 (BU)--V 3.445380 5.556432 66 (AG)--V 3.536145 5.261455 67 (AG)--V 4.086713 10.355233 68 (BU)--V 4.255018 11.403990 69 (AG)--V 4.442555 11.962750 70 (BU)--V 4.697293 10.205924 Total kinetic energy from orbitals= 2.749408943771D+02 ******************************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: HFC=CHF optimisation Storage needed: 15064 in NPA, 19861 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99876 -10.17082 2 C 1 S Val( 2S) 0.97939 -0.25320 3 C 1 S Ryd( 3S) 0.00244 1.02302 4 C 1 S Ryd( 4S) 0.00018 3.88508 5 C 1 px Val( 2p) 1.05346 -0.06357 6 C 1 px Ryd( 3p) 0.00310 0.80103 7 C 1 py Val( 2p) 0.74399 -0.06027 8 C 1 py Ryd( 3p) 0.00889 0.59705 9 C 1 pz Val( 2p) 1.07048 -0.14846 10 C 1 pz Ryd( 3p) 0.00225 0.55190 11 C 1 dxy Ryd( 3d) 0.00159 2.37766 12 C 1 dxz Ryd( 3d) 0.00050 1.89441 13 C 1 dyz Ryd( 3d) 0.00206 1.96160 14 C 1 dx2y2 Ryd( 3d) 0.00173 2.55086 15 C 1 dz2 Ryd( 3d) 0.00049 2.28190 16 H 2 S Val( 1S) 0.79932 0.05143 17 H 2 S Ryd( 2S) 0.00179 0.58837 18 H 2 px Ryd( 2p) 0.00046 3.02636 19 H 2 py Ryd( 2p) 0.00007 2.38430 20 H 2 pz Ryd( 2p) 0.00017 2.20095 21 C 3 S Cor( 1S) 1.99876 -10.17082 22 C 3 S Val( 2S) 0.97939 -0.25320 23 C 3 S Ryd( 3S) 0.00244 1.02302 24 C 3 S Ryd( 4S) 0.00018 3.88508 25 C 3 px Val( 2p) 1.05346 -0.06357 26 C 3 px Ryd( 3p) 0.00310 0.80103 27 C 3 py Val( 2p) 0.74399 -0.06027 28 C 3 py Ryd( 3p) 0.00889 0.59705 29 C 3 pz Val( 2p) 1.07048 -0.14846 30 C 3 pz Ryd( 3p) 0.00225 0.55190 31 C 3 dxy Ryd( 3d) 0.00159 2.37766 32 C 3 dxz Ryd( 3d) 0.00050 1.89441 33 C 3 dyz Ryd( 3d) 0.00206 1.96160 34 C 3 dx2y2 Ryd( 3d) 0.00173 2.55086 35 C 3 dz2 Ryd( 3d) 0.00049 2.28190 36 H 4 S Val( 1S) 0.79932 0.05143 37 H 4 S Ryd( 2S) 0.00179 0.58837 38 H 4 px Ryd( 2p) 0.00046 3.02636 39 H 4 py Ryd( 2p) 0.00007 2.38430 40 H 4 pz Ryd( 2p) 0.00017 2.20095 41 F 5 S Cor( 1S) 1.99995 -24.47130 42 F 5 S Val( 2S) 1.83875 -1.26417 43 F 5 S Ryd( 3S) 0.00053 2.29059 44 F 5 S Ryd( 4S) 0.00003 4.01610 45 F 5 px Val( 2p) 1.86977 -0.41401 46 F 5 px Ryd( 3p) 0.00069 1.36581 47 F 5 py Val( 2p) 1.69176 -0.42018 48 F 5 py Ryd( 3p) 0.00022 1.30342 49 F 5 pz Val( 2p) 1.92219 -0.40871 50 F 5 pz Ryd( 3p) 0.00082 1.23616 51 F 5 dxy Ryd( 3d) 0.00112 2.33023 52 F 5 dxz Ryd( 3d) 0.00037 1.87846 53 F 5 dyz Ryd( 3d) 0.00114 1.95506 54 F 5 dx2y2 Ryd( 3d) 0.00117 2.18128 55 F 5 dz2 Ryd( 3d) 0.00034 2.06088 56 F 6 S Cor( 1S) 1.99995 -24.47130 57 F 6 S Val( 2S) 1.83875 -1.26417 58 F 6 S Ryd( 3S) 0.00053 2.29059 59 F 6 S Ryd( 4S) 0.00003 4.01610 60 F 6 px Val( 2p) 1.86977 -0.41401 61 F 6 px Ryd( 3p) 0.00069 1.36581 62 F 6 py Val( 2p) 1.69176 -0.42018 63 F 6 py Ryd( 3p) 0.00022 1.30342 64 F 6 pz Val( 2p) 1.92219 -0.40871 65 F 6 pz Ryd( 3p) 0.00082 1.23616 66 F 6 dxy Ryd( 3d) 0.00112 2.33023 67 F 6 dxz Ryd( 3d) 0.00037 1.87846 68 F 6 dyz Ryd( 3d) 0.00114 1.95506 69 F 6 dx2y2 Ryd( 3d) 0.00117 2.18128 70 F 6 dz2 Ryd( 3d) 0.00034 2.06088 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.13068 1.99876 3.84732 0.02324 5.86932 H 2 0.19818 0.00000 0.79932 0.00250 0.80182 C 3 0.13068 1.99876 3.84732 0.02324 5.86932 H 4 0.19818 0.00000 0.79932 0.00250 0.80182 F 5 -0.32886 1.99995 7.32247 0.00644 9.32886 F 6 -0.32886 1.99995 7.32247 0.00644 9.32886 ======================================================================= * Total * 0.00000 7.99741 23.93822 0.06437 32.00000 Natural Population -------------------------------------------------------- Core 7.99741 ( 99.9676% of 8) Valence 23.93822 ( 99.7426% of 24) Natural Minimal Basis 31.93563 ( 99.7988% of 32) Natural Rydberg Basis 0.06437 ( 0.2012% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 2.87)3p( 0.01)3d( 0.01) H 2 1S( 0.80) C 3 [core]2S( 0.98)2p( 2.87)3p( 0.01)3d( 0.01) H 4 1S( 0.80) F 5 [core]2S( 1.84)2p( 5.48) F 6 [core]2S( 1.84)2p( 5.48) 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 31.71722 0.28278 4 6 0 6 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 7.99744 ( 99.968% of 8) Valence Lewis 23.71978 ( 98.832% of 24) ================== ============================ Total Lewis 31.71722 ( 99.116% of 32) ----------------------------------------------------- Valence non-Lewis 0.24610 ( 0.769% of 32) Rydberg non-Lewis 0.03668 ( 0.115% of 32) ================== ============================ Total non-Lewis 0.28278 ( 0.884% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98781) BD ( 1) C 1 - H 2 ( 60.49%) 0.7778* C 1 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.05%) 0.0001 -0.5921 -0.0242 0.0000 0.8021 -0.0022 -0.0692 -0.0128 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0194 0.0092 ( 39.51%) 0.6285* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0048 -0.0228 -0.0012 0.0000 2. (1.99802) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 40.30%)p 1.48( 59.66%)d 0.00( 0.04%) 0.0001 0.6347 -0.0106 0.0035 0.4115 0.0114 -0.6530 -0.0250 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0073 -0.0079 ( 50.00%) 0.7071* C 3 s( 40.30%)p 1.48( 59.66%)d 0.00( 0.04%) 0.0001 0.6347 -0.0106 0.0035 -0.4115 -0.0114 0.6530 0.0250 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0073 -0.0079 3. (1.99794) BD ( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0397 0.0000 0.0142 -0.0256 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0397 0.0000 -0.0142 0.0256 0.0000 0.0000 4. (1.99461) BD ( 1) C 1 - F 5 ( 27.62%) 0.5255* C 1 s( 24.63%)p 3.05( 75.11%)d 0.01( 0.26%) -0.0003 0.4950 -0.0351 -0.0098 0.4296 0.0250 0.7499 0.0597 0.0000 0.0000 0.0408 0.0000 0.0000 -0.0211 -0.0224 ( 72.38%) 0.8508* F 5 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.10%) 0.0000 0.5305 -0.0138 0.0017 -0.4296 0.0036 -0.7299 0.0011 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0146 -0.0149 5. (1.98781) BD ( 1) C 3 - H 4 ( 60.49%) 0.7778* C 3 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.05%) -0.0001 0.5921 0.0242 0.0000 0.8021 -0.0022 -0.0692 -0.0128 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0194 -0.0092 ( 39.51%) 0.6285* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0048 -0.0228 -0.0012 0.0000 6. (1.99461) BD ( 1) C 3 - F 6 ( 27.62%) 0.5255* C 3 s( 24.63%)p 3.05( 75.11%)d 0.01( 0.26%) 0.0003 -0.4950 0.0351 0.0098 0.4296 0.0250 0.7499 0.0597 0.0000 0.0000 -0.0408 0.0000 0.0000 0.0211 0.0224 ( 72.38%) 0.8508* F 6 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.10%) 0.0000 -0.5305 0.0138 -0.0017 -0.4296 0.0036 -0.7299 0.0011 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0146 0.0149 7. (1.99877) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99877) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99995) CR ( 1) F 5 s(100.00%) 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 10. (1.99995) CR ( 1) F 6 s(100.00%) 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 11. (1.99216) LP ( 1) F 5 s( 71.81%)p 0.39( 28.18%)d 0.00( 0.00%) -0.0001 0.8474 0.0061 -0.0009 0.2856 -0.0021 0.4475 -0.0030 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0021 0.0023 12. (1.96372) LP ( 2) F 5 s( 0.03%)p99.99( 99.92%)d 2.07( 0.06%) 0.0000 0.0162 -0.0017 -0.0003 -0.8563 -0.0007 0.5158 0.0001 0.0000 0.0000 0.0123 0.0000 0.0000 0.0200 0.0004 13. (1.92361) LP ( 3) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0031 0.0000 -0.0138 -0.0231 0.0000 0.0000 14. (1.99216) LP ( 1) F 6 s( 71.81%)p 0.39( 28.18%)d 0.00( 0.00%) -0.0001 0.8474 0.0061 -0.0009 -0.2856 0.0021 -0.4475 0.0030 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0021 0.0023 15. (1.96372) LP ( 2) F 6 s( 0.03%)p99.99( 99.92%)d 2.07( 0.06%) 0.0000 0.0162 -0.0017 -0.0003 0.8563 0.0007 -0.5158 -0.0001 0.0000 0.0000 0.0123 0.0000 0.0000 0.0200 0.0004 16. (1.92361) LP ( 3) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0031 0.0000 0.0138 0.0231 0.0000 0.0000 17. (0.00717) RY*( 1) C 1 s( 2.66%)p35.24( 93.82%)d 1.32( 3.52%) 0.0000 0.0280 0.1607 -0.0046 0.0115 -0.2658 0.0662 -0.9290 0.0000 0.0000 -0.0816 0.0000 0.0000 -0.1644 0.0390 18. (0.00332) RY*( 2) C 1 s( 12.78%)p 4.64( 59.36%)d 2.18( 27.86%) 0.0000 0.0141 0.3572 -0.0060 0.0323 -0.7504 -0.0030 0.1714 0.0000 0.0000 0.2641 0.0000 0.0000 0.4539 -0.0528 19. (0.00205) RY*( 3) C 1 s( 0.00%)p 1.00( 3.49%)d27.62( 96.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 -0.1865 0.0000 0.3105 0.9320 0.0000 0.0000 20. (0.00092) RY*( 4) C 1 s( 54.38%)p 0.32( 17.40%)d 0.52( 28.22%) 0.0000 0.0048 0.7323 -0.0867 0.0378 0.4142 0.0292 -0.0121 0.0000 0.0000 -0.3913 0.0000 0.0000 0.3476 0.0912 21. (0.00035) RY*( 5) C 1 s( 28.42%)p 0.43( 12.21%)d 2.09( 59.37%) 0.0000 -0.0025 0.4149 -0.3348 -0.0036 -0.2190 -0.0153 0.2718 0.0000 0.0000 -0.0900 0.0000 0.0000 -0.7565 -0.1154 22. (0.00018) RY*( 6) C 1 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9776 0.0000 -0.0264 0.2039 0.0000 0.0000 23. (0.00014) RY*( 7) C 1 s( 48.95%)p 0.22( 10.66%)d 0.83( 40.39%) 0.0000 0.0101 -0.0333 0.6988 0.0085 -0.2860 0.0255 0.1551 0.0000 0.0000 -0.6174 0.0000 0.0000 -0.1282 0.0793 24. (0.00001) RY*( 8) C 1 s( 0.58%)p 1.50( 0.87%)d99.99( 98.55%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 26. (0.00000) RY*(10) C 1 s( 52.17%)p 0.12( 6.09%)d 0.80( 41.74%) 27. (0.00182) RY*( 1) H 2 s( 99.87%)p 0.00( 0.13%) -0.0041 0.9993 -0.0304 -0.0194 0.0000 28. (0.00017) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 29. (0.00007) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 30. (0.00003) RY*( 4) H 2 s( 0.15%)p99.99( 99.85%) 31. (0.00717) RY*( 1) C 3 s( 2.66%)p35.24( 93.82%)d 1.32( 3.52%) 0.0000 0.0280 0.1607 -0.0046 -0.0115 0.2658 -0.0662 0.9290 0.0000 0.0000 -0.0816 0.0000 0.0000 -0.1644 0.0390 32. (0.00332) RY*( 2) C 3 s( 12.78%)p 4.64( 59.36%)d 2.18( 27.86%) 0.0000 0.0141 0.3572 -0.0060 -0.0323 0.7504 0.0030 -0.1714 0.0000 0.0000 0.2641 0.0000 0.0000 0.4539 -0.0528 33. (0.00205) RY*( 3) C 3 s( 0.00%)p 1.00( 3.49%)d27.62( 96.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 0.1865 0.0000 0.3105 0.9320 0.0000 0.0000 34. (0.00092) RY*( 4) C 3 s( 54.38%)p 0.32( 17.40%)d 0.52( 28.22%) 0.0000 0.0048 0.7323 -0.0867 -0.0378 -0.4142 -0.0292 0.0121 0.0000 0.0000 -0.3913 0.0000 0.0000 0.3476 0.0912 35. (0.00035) RY*( 5) C 3 s( 28.42%)p 0.43( 12.21%)d 2.09( 59.37%) 0.0000 -0.0025 0.4149 -0.3348 0.0036 0.2190 0.0153 -0.2718 0.0000 0.0000 -0.0900 0.0000 0.0000 -0.7565 -0.1154 36. (0.00018) RY*( 6) C 3 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9776 0.0000 0.0264 -0.2039 0.0000 0.0000 37. (0.00014) RY*( 7) C 3 s( 48.95%)p 0.22( 10.66%)d 0.83( 40.39%) 0.0000 0.0101 -0.0333 0.6988 -0.0085 0.2860 -0.0255 -0.1551 0.0000 0.0000 -0.6174 0.0000 0.0000 -0.1282 0.0793 38. (0.00001) RY*( 8) C 3 s( 0.58%)p 1.50( 0.87%)d99.99( 98.55%) 39. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 40. (0.00000) RY*(10) C 3 s( 52.17%)p 0.12( 6.09%)d 0.80( 41.74%) 41. (0.00182) RY*( 1) H 4 s( 99.87%)p 0.00( 0.13%) -0.0041 0.9993 0.0304 0.0194 0.0000 42. (0.00017) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 43. (0.00007) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 44. (0.00003) RY*( 4) H 4 s( 0.15%)p99.99( 99.85%) 45. (0.00092) RY*( 1) F 5 s( 0.26%)p99.99( 93.14%)d24.91( 6.60%) 0.0000 0.0006 0.0480 0.0187 -0.0056 -0.8509 0.0012 0.4553 0.0000 0.0000 -0.1029 0.0000 0.0000 -0.2342 -0.0232 46. (0.00092) RY*( 2) F 5 s( 0.00%)p 1.00( 86.77%)d 0.15( 13.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.9315 0.0000 0.0973 0.3504 0.0000 0.0000 47. (0.00022) RY*( 3) F 5 s( 94.42%)p 0.01( 1.32%)d 0.05( 4.26%) 0.0000 0.0021 0.9429 0.2350 -0.0052 -0.0528 -0.0141 -0.1009 0.0000 0.0000 0.1163 0.0000 0.0000 0.1481 0.0844 48. (0.00001) RY*( 4) F 5 s( 1.34%)p73.46( 98.65%)d 0.00( 0.01%) 49. (0.00001) RY*( 5) F 5 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 50. (0.00001) RY*( 6) F 5 s( 1.33%)p 0.99( 1.32%)d73.00( 97.34%) 51. (0.00002) RY*( 7) F 5 s( 1.92%)p 2.94( 5.64%)d48.21( 92.44%) 52. (0.00001) RY*( 8) F 5 s( 0.75%)p 0.11( 0.08%)d99.99( 99.17%) 53. (0.00000) RY*( 9) F 5 s( 0.00%)p 1.00( 1.10%)d90.02( 98.90%) 54. (0.00000) RY*(10) F 5 s( 0.00%)p 1.00( 12.20%)d 7.20( 87.80%) 55. (0.00092) RY*( 1) F 6 s( 0.26%)p99.99( 93.14%)d24.91( 6.60%) 0.0000 0.0006 0.0480 0.0187 0.0056 0.8509 -0.0012 -0.4553 0.0000 0.0000 -0.1029 0.0000 0.0000 -0.2342 -0.0232 56. (0.00092) RY*( 2) F 6 s( 0.00%)p 1.00( 86.77%)d 0.15( 13.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.9315 0.0000 -0.0973 -0.3504 0.0000 0.0000 57. (0.00022) RY*( 3) F 6 s( 94.42%)p 0.01( 1.32%)d 0.05( 4.26%) 0.0000 0.0021 0.9429 0.2350 0.0052 0.0528 0.0141 0.1009 0.0000 0.0000 0.1163 0.0000 0.0000 0.1481 0.0844 58. (0.00001) RY*( 4) F 6 s( 1.34%)p73.46( 98.65%)d 0.00( 0.01%) 59. (0.00001) RY*( 5) F 6 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 60. (0.00001) RY*( 6) F 6 s( 1.33%)p 0.99( 1.32%)d73.00( 97.34%) 61. (0.00002) RY*( 7) F 6 s( 1.92%)p 2.94( 5.64%)d48.21( 92.44%) 62. (0.00001) RY*( 8) F 6 s( 0.75%)p 0.11( 0.08%)d99.99( 99.17%) 63. (0.00000) RY*( 9) F 6 s( 0.00%)p 1.00( 1.10%)d90.02( 98.90%) 64. (0.00000) RY*(10) F 6 s( 0.00%)p 1.00( 12.20%)d 7.20( 87.80%) 65. (0.02386) BD*( 1) C 1 - H 2 ( 39.51%) 0.6285* C 1 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.05%) -0.0001 0.5921 0.0242 0.0000 -0.8021 0.0022 0.0692 0.0128 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0194 -0.0092 ( 60.49%) -0.7778* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0048 0.0228 0.0012 0.0000 66. (0.02456) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 40.30%)p 1.48( 59.66%)d 0.00( 0.04%) 0.0001 0.6347 -0.0106 0.0035 0.4115 0.0114 -0.6530 -0.0250 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0073 -0.0079 ( 50.00%) -0.7071* C 3 s( 40.30%)p 1.48( 59.66%)d 0.00( 0.04%) 0.0001 0.6347 -0.0106 0.0035 -0.4115 -0.0114 0.6530 0.0250 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0073 -0.0079 67. (0.14819) BD*( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0397 0.0000 0.0142 -0.0256 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0397 0.0000 -0.0142 0.0256 0.0000 0.0000 68. (0.01281) BD*( 1) C 1 - F 5 ( 72.38%) 0.8508* C 1 s( 24.63%)p 3.05( 75.11%)d 0.01( 0.26%) -0.0003 0.4950 -0.0351 -0.0098 0.4296 0.0250 0.7499 0.0597 0.0000 0.0000 0.0408 0.0000 0.0000 -0.0211 -0.0224 ( 27.62%) -0.5255* F 5 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.10%) 0.0000 0.5305 -0.0138 0.0017 -0.4296 0.0036 -0.7299 0.0011 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0146 -0.0149 69. (0.02386) BD*( 1) C 3 - H 4 ( 39.51%) 0.6285* C 3 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.05%) 0.0001 -0.5921 -0.0242 0.0000 -0.8021 0.0022 0.0692 0.0128 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0194 0.0092 ( 60.49%) -0.7778* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0048 0.0228 0.0012 0.0000 70. (0.01281) BD*( 1) C 3 - F 6 ( 72.38%) 0.8508* C 3 s( 24.63%)p 3.05( 75.11%)d 0.01( 0.26%) 0.0003 -0.4950 0.0351 0.0098 0.4296 0.0250 0.7499 0.0597 0.0000 0.0000 -0.0408 0.0000 0.0000 0.0211 0.0224 ( 27.62%) -0.5255* F 6 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.10%) 0.0000 -0.5305 0.0138 -0.0017 -0.4296 0.0036 -0.7299 0.0011 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0146 0.0149 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 - H 2 90.0 179.8 90.0 174.1 5.6 -- -- -- 2. BD ( 1) C 1 - C 3 90.0 300.0 90.0 302.0 2.0 90.0 122.0 2.0 3. BD ( 2) C 1 - C 3 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 3 - H 4 90.0 359.8 90.0 354.1 5.6 -- -- -- 11. LP ( 1) F 5 -- -- 90.0 57.5 -- -- -- -- 12. LP ( 2) F 5 -- -- 90.0 149.0 -- -- -- -- 13. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 6 -- -- 90.0 237.5 -- -- -- -- 15. LP ( 2) F 6 -- -- 90.0 329.0 -- -- -- -- 16. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 67. BD*( 2) C 1 - C 3 90.0 300.0 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 - H 2 / 31. RY*( 1) C 3 1.33 1.26 0.037 1. BD ( 1) C 1 - H 2 / 45. RY*( 1) F 5 0.53 1.95 0.029 1. BD ( 1) C 1 - H 2 / 66. BD*( 1) C 1 - C 3 0.55 1.16 0.023 1. BD ( 1) C 1 - H 2 / 68. BD*( 1) C 1 - F 5 1.53 0.83 0.032 1. BD ( 1) C 1 - H 2 / 69. BD*( 1) C 3 - H 4 3.50 1.04 0.054 1. BD ( 1) C 1 - H 2 / 70. BD*( 1) C 3 - F 6 1.15 0.83 0.028 2. BD ( 1) C 1 - C 3 / 65. BD*( 1) C 1 - H 2 1.06 1.23 0.033 2. BD ( 1) C 1 - C 3 / 69. BD*( 1) C 3 - H 4 1.06 1.23 0.033 3. BD ( 2) C 1 - C 3 / 46. RY*( 2) F 5 0.85 1.62 0.033 3. BD ( 2) C 1 - C 3 / 56. RY*( 2) F 6 0.85 1.62 0.033 4. BD ( 1) C 1 - F 5 / 17. RY*( 1) C 1 0.56 1.68 0.027 4. BD ( 1) C 1 - F 5 / 70. BD*( 1) C 3 - F 6 2.21 1.25 0.047 5. BD ( 1) C 3 - H 4 / 17. RY*( 1) C 1 1.33 1.26 0.037 5. BD ( 1) C 3 - H 4 / 55. RY*( 1) F 6 0.53 1.95 0.029 5. BD ( 1) C 3 - H 4 / 65. BD*( 1) C 1 - H 2 3.50 1.04 0.054 5. BD ( 1) C 3 - H 4 / 66. BD*( 1) C 1 - C 3 0.55 1.16 0.023 5. BD ( 1) C 3 - H 4 / 68. BD*( 1) C 1 - F 5 1.15 0.83 0.028 5. BD ( 1) C 3 - H 4 / 70. BD*( 1) C 3 - F 6 1.53 0.83 0.032 6. BD ( 1) C 3 - F 6 / 31. RY*( 1) C 3 0.56 1.68 0.027 6. BD ( 1) C 3 - F 6 / 68. BD*( 1) C 1 - F 5 2.21 1.25 0.047 7. CR ( 1) C 1 / 31. RY*( 1) C 3 0.85 10.86 0.086 7. CR ( 1) C 1 / 32. RY*( 2) C 3 1.12 11.43 0.101 7. CR ( 1) C 1 / 35. RY*( 5) C 3 0.58 12.68 0.076 7. CR ( 1) C 1 / 66. BD*( 1) C 1 - C 3 1.51 10.76 0.114 7. CR ( 1) C 1 / 68. BD*( 1) C 1 - F 5 3.22 10.43 0.164 7. CR ( 1) C 1 / 69. BD*( 1) C 3 - H 4 0.70 10.64 0.078 8. CR ( 1) C 3 / 17. RY*( 1) C 1 0.85 10.86 0.086 8. CR ( 1) C 3 / 18. RY*( 2) C 1 1.12 11.43 0.101 8. CR ( 1) C 3 / 21. RY*( 5) C 1 0.58 12.68 0.076 8. CR ( 1) C 3 / 65. BD*( 1) C 1 - H 2 0.70 10.64 0.078 8. CR ( 1) C 3 / 66. BD*( 1) C 1 - C 3 1.51 10.76 0.114 8. CR ( 1) C 3 / 70. BD*( 1) C 3 - F 6 3.22 10.43 0.164 9. CR ( 1) F 5 / 17. RY*( 1) C 1 1.80 25.16 0.190 10. CR ( 1) F 6 / 31. RY*( 1) C 3 1.80 25.16 0.190 11. LP ( 1) F 5 / 17. RY*( 1) C 1 4.86 1.73 0.082 11. LP ( 1) F 5 / 18. RY*( 2) C 1 0.76 2.31 0.037 11. LP ( 1) F 5 / 65. BD*( 1) C 1 - H 2 0.97 1.52 0.034 11. LP ( 1) F 5 / 66. BD*( 1) C 1 - C 3 0.67 1.63 0.030 12. LP ( 2) F 5 / 18. RY*( 2) C 1 1.19 1.68 0.040 12. LP ( 2) F 5 / 65. BD*( 1) C 1 - H 2 7.29 0.88 0.072 12. LP ( 2) F 5 / 66. BD*( 1) C 1 - C 3 6.53 1.00 0.072 12. LP ( 2) F 5 / 70. BD*( 1) C 3 - F 6 0.86 0.67 0.021 13. LP ( 3) F 5 / 19. RY*( 3) C 1 1.95 2.33 0.061 13. LP ( 3) F 5 / 67. BD*( 2) C 1 - C 3 22.05 0.41 0.087 14. LP ( 1) F 6 / 31. RY*( 1) C 3 4.86 1.73 0.082 14. LP ( 1) F 6 / 32. RY*( 2) C 3 0.76 2.31 0.037 14. LP ( 1) F 6 / 66. BD*( 1) C 1 - C 3 0.67 1.63 0.030 14. LP ( 1) F 6 / 69. BD*( 1) C 3 - H 4 0.97 1.52 0.034 15. LP ( 2) F 6 / 32. RY*( 2) C 3 1.19 1.68 0.040 15. LP ( 2) F 6 / 66. BD*( 1) C 1 - C 3 6.53 1.00 0.072 15. LP ( 2) F 6 / 68. BD*( 1) C 1 - F 5 0.86 0.67 0.021 15. LP ( 2) F 6 / 69. BD*( 1) C 3 - H 4 7.29 0.88 0.072 16. LP ( 3) F 6 / 33. RY*( 3) C 3 1.95 2.33 0.061 16. LP ( 3) F 6 / 67. BD*( 2) C 1 - C 3 22.05 0.41 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2F2) 1. BD ( 1) C 1 - H 2 1.98781 -0.57216 69(v),68(g),31(v),70(v) 66(g),45(v) 2. BD ( 1) C 1 - C 3 1.99802 -0.76188 65(g),69(g) 3. BD ( 2) C 1 - C 3 1.99794 -0.30816 46(v),56(v) 4. BD ( 1) C 1 - F 5 1.99461 -0.99246 70(v),17(g) 5. BD ( 1) C 3 - H 4 1.98781 -0.57216 65(v),70(g),17(v),68(v) 66(g),55(v) 6. BD ( 1) C 3 - F 6 1.99461 -0.99246 68(v),31(g) 7. CR ( 1) C 1 1.99877 -10.17113 68(g),66(g),32(v),31(v) 69(v),35(v) 8. CR ( 1) C 3 1.99877 -10.17113 70(g),66(g),18(v),17(v) 65(v),21(v) 9. CR ( 1) F 5 1.99995 -24.47179 17(v) 10. CR ( 1) F 6 1.99995 -24.47179 31(v) 11. LP ( 1) F 5 1.99216 -1.04228 17(v),65(v),18(v),66(v) 12. LP ( 2) F 5 1.96372 -0.41155 65(v),66(v),18(v),70(r) 13. LP ( 3) F 5 1.92361 -0.40945 67(v),19(v) 14. LP ( 1) F 6 1.99216 -1.04228 31(v),69(v),32(v),66(v) 15. LP ( 2) F 6 1.96372 -0.41155 69(v),66(v),32(v),68(r) 16. LP ( 3) F 6 1.92361 -0.40945 67(v),33(v) 17. RY*( 1) C 1 0.00717 0.68849 18. RY*( 2) C 1 0.00332 1.26384 19. RY*( 3) C 1 0.00205 1.91702 20. RY*( 4) C 1 0.00092 1.48629 21. RY*( 5) C 1 0.00035 2.51005 22. RY*( 6) C 1 0.00018 0.62161 23. RY*( 7) C 1 0.00014 2.92458 24. RY*( 8) C 1 0.00001 2.25828 25. RY*( 9) C 1 0.00000 1.87212 26. RY*( 10) C 1 0.00000 2.34884 27. RY*( 1) H 2 0.00182 0.58175 28. RY*( 2) H 2 0.00017 2.20095 29. RY*( 3) H 2 0.00007 2.38345 30. RY*( 4) H 2 0.00003 3.02603 31. RY*( 1) C 3 0.00717 0.68849 32. RY*( 2) C 3 0.00332 1.26384 33. RY*( 3) C 3 0.00205 1.91702 34. RY*( 4) C 3 0.00092 1.48629 35. RY*( 5) C 3 0.00035 2.51005 36. RY*( 6) C 3 0.00018 0.62161 37. RY*( 7) C 3 0.00014 2.92458 38. RY*( 8) C 3 0.00001 2.25828 39. RY*( 9) C 3 0.00000 1.87212 40. RY*( 10) C 3 0.00000 2.34884 41. RY*( 1) H 4 0.00182 0.58175 42. RY*( 2) H 4 0.00017 2.20095 43. RY*( 3) H 4 0.00007 2.38345 44. RY*( 4) H 4 0.00003 3.02603 45. RY*( 1) F 5 0.00092 1.37343 46. RY*( 2) F 5 0.00092 1.30839 47. RY*( 3) F 5 0.00022 2.13615 48. RY*( 4) F 5 0.00001 1.25195 49. RY*( 5) F 5 0.00001 4.16702 50. RY*( 6) F 5 0.00001 2.25252 51. RY*( 7) F 5 0.00002 2.27080 52. RY*( 8) F 5 0.00001 2.09526 53. RY*( 9) F 5 0.00000 1.87723 54. RY*( 10) F 5 0.00000 1.88479 55. RY*( 1) F 6 0.00092 1.37343 56. RY*( 2) F 6 0.00092 1.30839 57. RY*( 3) F 6 0.00022 2.13615 58. RY*( 4) F 6 0.00001 1.25195 59. RY*( 5) F 6 0.00001 4.16702 60. RY*( 6) F 6 0.00001 2.25252 61. RY*( 7) F 6 0.00002 2.27080 62. RY*( 8) F 6 0.00001 2.09526 63. RY*( 9) F 6 0.00000 1.87723 64. RY*( 10) F 6 0.00000 1.88479 65. BD*( 1) C 1 - H 2 0.02386 0.47280 66. BD*( 1) C 1 - C 3 0.02456 0.58508 67. BD*( 2) C 1 - C 3 0.14819 0.00554 68. BD*( 1) C 1 - F 5 0.01281 0.25609 69. BD*( 1) C 3 - H 4 0.02386 0.47280 70. BD*( 1) C 3 - F 6 0.01281 0.25609 ------------------------------- Total Lewis 31.71722 ( 99.1163%) Valence non-Lewis 0.24610 ( 0.7691%) Rydberg non-Lewis 0.03668 ( 0.1146%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017837251 0.040659759 0.000000000 2 1 -0.004518719 -0.014758822 0.000000000 3 6 -0.017837251 -0.040659759 0.000000000 4 1 0.004518719 0.014758822 0.000000000 5 9 0.007966564 -0.004922816 0.000000000 6 9 -0.007966564 0.004922816 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.040659759 RMS 0.015976807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028794617 RMS 0.010645128 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.53930 R3 0.00000 0.00000 0.55021 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.55021 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.37230 0.37230 0.53930 Eigenvalues --- 0.55021 0.55021 RFO step: Lambda=-5.48667430D-03 EMin= 2.68137380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03728631 RMS(Int)= 0.00108478 Iteration 2 RMS(Cart)= 0.00108544 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01054 0.00000 0.02791 0.02791 2.04992 R2 2.56096 -0.02879 0.00000 -0.05286 -0.05286 2.50810 R3 2.55113 -0.00797 0.00000 -0.01433 -0.01433 2.53680 R4 2.02201 0.01054 0.00000 0.02791 0.02791 2.04992 R5 2.55113 -0.00797 0.00000 -0.01433 -0.01433 2.53680 A1 2.09836 0.01101 0.00000 0.06716 0.06716 2.16552 A2 2.09241 -0.01178 0.00000 -0.07058 -0.07058 2.02183 A3 2.09241 0.00077 0.00000 0.00342 0.00342 2.09583 A4 2.09836 0.01101 0.00000 0.06716 0.06716 2.16552 A5 2.09241 0.00077 0.00000 0.00342 0.00342 2.09583 A6 2.09241 -0.01178 0.00000 -0.07058 -0.07058 2.02183 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028795 0.000450 NO RMS Force 0.010645 0.000300 NO Maximum Displacement 0.061537 0.001800 NO RMS Displacement 0.037306 0.001200 NO Predicted change in Energy=-2.808551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523360 0.394391 0.000000 2 1 0 -2.033103 -0.573272 0.000000 3 6 0 -1.878765 1.554580 0.000000 4 1 0 -2.369022 2.522243 0.000000 5 9 0 -3.865559 0.370351 0.000000 6 9 0 -0.536566 1.578620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 C 1.327230 2.133442 0.000000 4 H 2.133442 3.113689 1.084769 0.000000 5 F 1.342414 2.061145 2.312952 2.621119 0.000000 6 F 2.312952 2.621119 1.342414 2.061145 3.541484 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group C2H[SGH(C2H2F2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333277 0.573857 0.000000 2 1 0 -1.415497 0.648175 0.000000 3 6 0 0.333277 -0.573857 0.000000 4 1 0 1.415497 -0.648175 0.000000 5 9 0 0.333277 1.739095 0.000000 6 9 0 -0.333277 -1.739095 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.3607811 4.0178268 3.7548210 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.9949244625 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.01D-03 NBF= 26 9 9 26 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 9 26 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_HFC=CHF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000448 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4021719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -277.044187271 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004584334 0.001931819 0.000000000 2 1 -0.002046428 -0.000470080 0.000000000 3 6 -0.004584334 -0.001931819 0.000000000 4 1 0.002046428 0.000470080 0.000000000 5 9 -0.002976248 -0.001810918 0.000000000 6 9 0.002976248 0.001810918 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004584334 RMS 0.002142023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003008833 RMS 0.001709012 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.99D-03 DEPred=-2.81D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6254D-01 Trust test= 1.07D+00 RLast= 1.54D-01 DXMaxT set to 4.63D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37639 R2 -0.00901 0.55820 R3 -0.00878 0.02190 0.56251 R4 0.00409 -0.00901 -0.00878 0.37639 R5 -0.00878 0.02190 0.01230 -0.00878 0.56251 A1 0.00046 0.00068 -0.00533 0.00046 -0.00533 A2 0.00237 -0.00827 0.00277 0.00237 0.00277 A3 -0.00342 0.00923 0.00301 -0.00342 0.00301 A4 0.00046 0.00068 -0.00533 0.00046 -0.00533 A5 -0.00342 0.00923 0.00301 -0.00342 0.00301 A6 0.00237 -0.00827 0.00277 0.00237 0.00277 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15716 A2 0.00549 0.15193 A3 -0.00327 0.00322 0.24999 A4 -0.00284 0.00549 -0.00327 0.15716 A5 -0.00327 0.00322 -0.00001 -0.00327 0.24999 A6 0.00549 -0.00807 0.00322 0.00549 0.00322 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15193 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.13616 0.16000 Eigenvalues --- 0.22000 0.22041 0.37230 0.37862 0.53511 Eigenvalues --- 0.55021 0.60136 RFO step: Lambda=-1.62001002D-04 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.08657. Iteration 1 RMS(Cart)= 0.01148691 RMS(Int)= 0.00005801 Iteration 2 RMS(Cart)= 0.00005910 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 -0.00051 0.00242 -0.00318 -0.00077 2.04915 R2 2.50810 0.00052 -0.00458 0.00423 -0.00035 2.50775 R3 2.53680 0.00301 -0.00124 0.00680 0.00556 2.54236 R4 2.04992 -0.00051 0.00242 -0.00318 -0.00077 2.04915 R5 2.53680 0.00301 -0.00124 0.00680 0.00556 2.54236 A1 2.16552 0.00130 0.00581 0.00593 0.01174 2.17726 A2 2.02183 -0.00288 -0.00611 -0.01349 -0.01960 2.00223 A3 2.09583 0.00158 0.00030 0.00756 0.00785 2.10369 A4 2.16552 0.00130 0.00581 0.00593 0.01174 2.17726 A5 2.09583 0.00158 0.00030 0.00756 0.00785 2.10369 A6 2.02183 -0.00288 -0.00611 -0.01349 -0.01960 2.00223 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.021380 0.001800 NO RMS Displacement 0.011492 0.001200 NO Predicted change in Energy=-1.024418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523045 0.394321 0.000000 2 1 0 -2.043912 -0.578446 0.000000 3 6 0 -1.879080 1.554650 0.000000 4 1 0 -2.358213 2.527417 0.000000 5 9 0 -3.867939 0.359037 0.000000 6 9 0 -0.534186 1.589934 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084363 0.000000 3 C 1.327046 2.139454 0.000000 4 H 2.139454 3.121725 1.084363 0.000000 5 F 1.345358 2.050841 2.320571 2.642185 0.000000 6 F 2.320571 2.642185 1.345358 2.050841 3.553733 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group C2H[SGH(C2H2F2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331341 0.574871 0.000000 2 1 0 -1.411917 0.665420 0.000000 3 6 0 0.331341 -0.574871 0.000000 4 1 0 1.411917 -0.665420 0.000000 5 9 0 0.331341 1.745700 0.000000 6 9 0 -0.331341 -1.745700 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.7726230 3.9889447 3.7313139 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.7685599163 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.04D-03 NBF= 26 9 9 26 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 9 26 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_HFC=CHF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000220 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4021719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -277.044289024 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001982877 -0.000400792 0.000000000 2 1 -0.000198047 0.000241665 0.000000000 3 6 -0.001982877 0.000400792 0.000000000 4 1 0.000198047 -0.000241665 0.000000000 5 9 -0.000871283 0.000280099 0.000000000 6 9 0.000871283 -0.000280099 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982877 RMS 0.000747414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864277 RMS 0.000444595 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-04 DEPred=-1.02D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 7.7789D-01 1.0524D-01 Trust test= 9.93D-01 RLast= 3.51D-02 DXMaxT set to 4.63D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37647 R2 -0.00908 0.55692 R3 -0.00569 0.02771 0.54492 R4 0.00417 -0.00908 -0.00569 0.37647 R5 -0.00569 0.02771 -0.00530 -0.00569 0.54492 A1 0.00260 0.00494 -0.01695 0.00260 -0.01695 A2 -0.00246 -0.01554 0.01104 -0.00246 0.01104 A3 -0.00042 0.01358 -0.00158 -0.00042 -0.00158 A4 0.00260 0.00494 -0.01695 0.00260 -0.01695 A5 -0.00042 0.01358 -0.00158 -0.00042 -0.00158 A6 -0.00246 -0.01554 0.01104 -0.00246 0.01104 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.14941 A2 0.01021 0.16580 A3 -0.00577 -0.00608 0.25617 A4 -0.01059 0.01021 -0.00577 0.14941 A5 -0.00577 -0.00608 0.00617 -0.00577 0.25617 A6 0.01021 0.00580 -0.00608 0.01021 -0.00608 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16580 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12877 0.16000 Eigenvalues --- 0.22000 0.24826 0.37230 0.37938 0.51383 Eigenvalues --- 0.55021 0.59097 RFO step: Lambda=-8.39690046D-06 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.00798. Iteration 1 RMS(Cart)= 0.00090304 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04915 -0.00030 -0.00001 -0.00081 -0.00081 2.04834 R2 2.50775 -0.00055 0.00000 -0.00112 -0.00112 2.50663 R3 2.54236 0.00086 0.00004 0.00173 0.00178 2.54413 R4 2.04915 -0.00030 -0.00001 -0.00081 -0.00081 2.04834 R5 2.54236 0.00086 0.00004 0.00173 0.00178 2.54413 A1 2.17726 0.00036 0.00009 0.00223 0.00232 2.17959 A2 2.00223 0.00021 -0.00016 0.00012 -0.00004 2.00219 A3 2.10369 -0.00057 0.00006 -0.00235 -0.00228 2.10140 A4 2.17726 0.00036 0.00009 0.00223 0.00232 2.17959 A5 2.10369 -0.00057 0.00006 -0.00235 -0.00228 2.10140 A6 2.00223 0.00021 -0.00016 0.00012 -0.00004 2.00219 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.002035 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-4.204586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521968 0.394064 0.000000 2 1 0 -2.043719 -0.578659 0.000000 3 6 0 -1.880157 1.554907 0.000000 4 1 0 -2.358406 2.527630 0.000000 5 9 0 -3.867826 0.359664 0.000000 6 9 0 -0.534299 1.589308 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083934 0.000000 3 C 1.326453 2.139826 0.000000 4 H 2.139826 3.122188 1.083934 0.000000 5 F 1.346298 2.051296 2.319360 2.641671 0.000000 6 F 2.319360 2.641671 1.346298 2.051296 3.553086 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group C2H[SGH(C2H2F2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332042 0.574123 0.000000 2 1 0 -1.412114 0.665545 0.000000 3 6 0 0.332042 -0.574123 0.000000 4 1 0 1.412114 -0.665545 0.000000 5 9 0 0.332042 1.745237 0.000000 6 9 0 -0.332042 -1.745237 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.6511528 3.9911537 3.7327386 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.7618333259 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.03D-03 NBF= 26 9 9 26 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 9 26 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_HFC=CHF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4021719. 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. SCF Done: E(RB3LYP) = -277.044294280 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442296 -0.000361820 0.000000000 2 1 -0.000031489 0.000071026 0.000000000 3 6 -0.000442296 0.000361820 0.000000000 4 1 0.000031489 -0.000071026 0.000000000 5 9 -0.000325764 0.000076827 0.000000000 6 9 0.000325764 -0.000076827 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442296 RMS 0.000222261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324335 RMS 0.000143379 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.26D-06 DEPred=-4.20D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-03 DXNew= 7.7789D-01 1.6458D-02 Trust test= 1.25D+00 RLast= 5.49D-03 DXMaxT set to 4.63D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37325 R2 -0.00378 0.59698 R3 0.00630 0.02262 0.50120 R4 0.00095 -0.00378 0.00630 0.37325 R5 0.00630 0.02262 -0.04901 0.00630 0.50120 A1 0.00377 -0.01320 -0.02304 0.00377 -0.02304 A2 -0.00012 -0.02359 0.00744 -0.00012 0.00744 A3 -0.00723 0.01151 0.02630 -0.00723 0.02630 A4 0.00377 -0.01320 -0.02304 0.00377 -0.02304 A5 -0.00723 0.01151 0.02630 -0.00723 0.02630 A6 -0.00012 -0.02359 0.00744 -0.00012 0.00744 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15549 A2 0.01181 0.16459 A3 -0.00198 -0.00714 0.23518 A4 -0.00451 0.01181 -0.00198 0.15549 A5 -0.00198 -0.00714 -0.01482 -0.00198 0.23518 A6 0.01181 0.00459 -0.00714 0.01181 -0.00714 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16459 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.12607 0.16000 Eigenvalues --- 0.20913 0.22000 0.37230 0.37471 0.46096 Eigenvalues --- 0.55021 0.60926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.51976390D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33554 -0.33554 Iteration 1 RMS(Cart)= 0.00034892 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.70D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 -0.00008 -0.00027 -0.00001 -0.00028 2.04805 R2 2.50663 0.00015 -0.00038 0.00063 0.00026 2.50689 R3 2.54413 0.00032 0.00060 0.00029 0.00088 2.54502 R4 2.04834 -0.00008 -0.00027 -0.00001 -0.00028 2.04805 R5 2.54413 0.00032 0.00060 0.00029 0.00088 2.54502 A1 2.17959 0.00007 0.00078 -0.00008 0.00070 2.18028 A2 2.00219 0.00007 -0.00001 0.00021 0.00020 2.00240 A3 2.10140 -0.00015 -0.00077 -0.00013 -0.00090 2.10050 A4 2.17959 0.00007 0.00078 -0.00008 0.00070 2.18028 A5 2.10140 -0.00015 -0.00077 -0.00013 -0.00090 2.10050 A6 2.00219 0.00007 -0.00001 0.00021 0.00020 2.00240 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-5.242460D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3265 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3463 -DE/DX = 0.0003 ! ! R4 R(3,4) 1.0839 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.3463 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 124.8811 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 114.7173 -DE/DX = 0.0001 ! ! A3 A(3,1,5) 120.4016 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 124.8811 -DE/DX = 0.0001 ! ! A5 A(1,3,6) 120.4016 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 114.7173 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 0.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521968 0.394064 0.000000 2 1 0 -2.043719 -0.578659 0.000000 3 6 0 -1.880157 1.554907 0.000000 4 1 0 -2.358406 2.527630 0.000000 5 9 0 -3.867826 0.359664 0.000000 6 9 0 -0.534299 1.589308 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083934 0.000000 3 C 1.326453 2.139826 0.000000 4 H 2.139826 3.122188 1.083934 0.000000 5 F 1.346298 2.051296 2.319360 2.641671 0.000000 6 F 2.319360 2.641671 1.346298 2.051296 3.553086 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group C2H[SGH(C2H2F2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332042 0.574123 0.000000 2 1 0 -1.412114 0.665545 0.000000 3 6 0 0.332042 -0.574123 0.000000 4 1 0 1.412114 -0.665545 0.000000 5 9 0 0.332042 1.745237 0.000000 6 9 0 -0.332042 -1.745237 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.6511528 3.9911537 3.7327386 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.71338 -24.71338 -10.27406 -10.27314 -1.22578 Alpha occ. eigenvalues -- -1.22156 -0.77487 -0.62152 -0.54833 -0.53321 Alpha occ. eigenvalues -- -0.48010 -0.47161 -0.44414 -0.40400 -0.36854 Alpha occ. eigenvalues -- -0.25404 Alpha virt. eigenvalues -- 0.01978 0.07921 0.13012 0.14191 0.25956 Alpha virt. eigenvalues -- 0.35379 0.51173 0.51175 0.55692 0.58365 Alpha virt. eigenvalues -- 0.60040 0.62554 0.82263 0.82566 0.95548 Alpha virt. eigenvalues -- 0.99482 1.11087 1.17668 1.21385 1.23059 Alpha virt. eigenvalues -- 1.32338 1.34976 1.37991 1.43703 1.50686 Alpha virt. eigenvalues -- 1.60171 1.74586 1.75897 1.78216 1.79591 Alpha virt. eigenvalues -- 1.82951 1.84670 1.92401 1.97286 2.00196 Alpha virt. eigenvalues -- 2.03350 2.09574 2.19253 2.31275 2.38899 Alpha virt. eigenvalues -- 2.43596 2.61673 2.64027 2.64561 2.78457 Alpha virt. eigenvalues -- 3.02206 3.02580 3.10916 3.36632 3.59331 Alpha virt. eigenvalues -- 4.09411 4.25652 4.36732 4.71376 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -24.71338 -24.71338 -10.27406 -10.27314 -1.22578 1 1 C 1S -0.00001 0.00000 0.70183 0.70221 -0.05167 2 2S 0.00003 0.00028 0.03391 0.03473 0.09284 3 2PX 0.00025 0.00024 0.00040 0.00075 0.04169 4 2PY 0.00040 0.00042 0.00119 0.00071 0.05006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00036 -0.00044 -0.00437 -0.01144 0.03396 7 3PX 0.00016 -0.00040 0.00188 -0.00130 -0.01303 8 3PY -0.00085 -0.00034 0.00085 0.00310 -0.00846 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00017 0.00009 -0.00656 -0.00611 -0.00544 11 4YY 0.00041 0.00017 -0.00617 -0.00571 0.01218 12 4ZZ -0.00005 -0.00001 -0.00700 -0.00673 -0.00936 13 4XY 0.00014 0.00015 0.00015 0.00022 0.01102 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 H 1S -0.00004 0.00001 -0.00021 -0.00027 0.01233 17 2S 0.00008 -0.00022 0.00207 0.00105 -0.00425 18 3PX -0.00006 -0.00007 -0.00001 -0.00018 0.00402 19 3PY 0.00003 -0.00002 -0.00018 -0.00013 0.00087 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.00001 0.00000 0.70183 -0.70221 -0.05167 22 2S -0.00003 0.00028 0.03391 -0.03473 0.09284 23 2PX 0.00025 -0.00024 -0.00040 0.00075 -0.04169 24 2PY 0.00040 -0.00042 -0.00119 0.00071 -0.05006 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00036 -0.00044 -0.00437 0.01144 0.03396 27 3PX 0.00016 0.00040 -0.00188 -0.00130 0.01303 28 3PY -0.00085 0.00034 -0.00085 0.00310 0.00846 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00017 0.00009 -0.00656 0.00611 -0.00544 31 4YY -0.00041 0.00017 -0.00617 0.00571 0.01218 32 4ZZ 0.00005 -0.00001 -0.00700 0.00673 -0.00936 33 4XY -0.00014 0.00015 0.00015 -0.00022 0.01102 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00004 0.00001 -0.00021 0.00027 0.01233 37 2S -0.00008 -0.00022 0.00207 -0.00105 -0.00425 38 3PX -0.00006 0.00007 0.00001 -0.00018 -0.00402 39 3PY 0.00003 0.00002 0.00018 -0.00013 -0.00087 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S 0.70215 0.70216 0.00006 0.00003 -0.15573 42 2S 0.01384 0.01391 0.00062 0.00052 0.34752 43 2PX -0.00025 -0.00027 -0.00008 -0.00007 -0.03350 44 2PY -0.00048 -0.00049 -0.00008 -0.00008 -0.06129 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.01088 0.01067 -0.00218 -0.00130 0.32889 47 3PX 0.00011 0.00014 0.00077 0.00083 -0.01660 48 3PY 0.00030 0.00025 0.00118 0.00109 -0.03080 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00576 -0.00569 0.00025 0.00014 0.00765 51 4YY -0.00597 -0.00586 -0.00009 -0.00036 0.01514 52 4ZZ -0.00568 -0.00561 0.00054 0.00058 0.00449 53 4XY -0.00019 -0.00016 -0.00048 -0.00050 0.00639 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 F 1S -0.70215 0.70216 0.00006 -0.00003 -0.15573 57 2S -0.01384 0.01391 0.00062 -0.00052 0.34752 58 2PX -0.00025 0.00027 0.00008 -0.00007 0.03350 59 2PY -0.00048 0.00049 0.00008 -0.00008 0.06129 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.01088 0.01067 -0.00218 0.00130 0.32889 62 3PX 0.00011 -0.00014 -0.00077 0.00083 0.01660 63 3PY 0.00030 -0.00025 -0.00118 0.00109 0.03080 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00576 -0.00569 0.00025 -0.00014 0.00765 66 4YY 0.00597 -0.00586 -0.00009 0.00036 0.01514 67 4ZZ 0.00568 -0.00561 0.00054 -0.00058 0.00449 68 4XY 0.00019 -0.00016 -0.00048 0.00050 0.00639 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -1.22156 -0.77487 -0.62152 -0.54833 -0.53321 1 1 C 1S -0.03905 -0.15089 -0.10540 -0.00680 -0.00380 2 2S 0.06991 0.30823 0.22311 0.01165 0.00053 3 2PX 0.03637 0.05500 -0.11432 -0.24851 0.12219 4 2PY 0.07758 -0.14528 0.11541 -0.11603 -0.28758 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00792 0.20193 0.18986 0.00290 -0.01522 7 3PX -0.00708 -0.03292 -0.04078 -0.08685 0.05217 8 3PY 0.01234 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0.00000 0.00000 0.00000 0.00000 0.87358 61 3S -0.03900 0.42787 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.27451 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.21960 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.30311 65 4XX -0.00046 0.00414 0.00000 0.00000 0.00000 66 4YY -0.00051 0.00620 0.00000 0.00000 0.00000 67 4ZZ -0.00043 0.00309 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3S 0.62990 62 3PX 0.00000 0.36375 63 3PY 0.00000 0.00000 0.27843 64 3PZ 0.00000 0.00000 0.00000 0.42360 65 4XX 0.00143 0.00000 0.00000 0.00000 0.00172 66 4YY 0.00269 0.00000 0.00000 0.00000 0.00029 67 4ZZ 0.00247 0.00000 0.00000 0.00000 0.00025 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YY 0.00326 67 4ZZ 0.00023 0.00051 68 4XY 0.00000 0.00000 0.00095 69 4XZ 0.00000 0.00000 0.00000 0.00030 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70844 3 2PX 0.72093 4 2PY 0.62813 5 2PZ 0.64445 6 3S 0.46357 7 3PX 0.15246 8 3PY 0.09046 9 3PZ 0.42436 10 4XX 0.00024 11 4YY 0.00741 12 4ZZ -0.02590 13 4XY 0.02087 14 4XZ 0.00286 15 4YZ 0.01515 16 2 H 1S 0.53456 17 2S 0.33719 18 3PX 0.00876 19 3PY 0.00137 20 3PZ 0.00305 21 3 C 1S 1.99170 22 2S 0.70844 23 2PX 0.72093 24 2PY 0.62813 25 2PZ 0.64445 26 3S 0.46357 27 3PX 0.15246 28 3PY 0.09046 29 3PZ 0.42436 30 4XX 0.00024 31 4YY 0.00741 32 4ZZ -0.02590 33 4XY 0.02087 34 4XZ 0.00286 35 4YZ 0.01515 36 4 H 1S 0.53456 37 2S 0.33719 38 3PX 0.00876 39 3PY 0.00137 40 3PZ 0.00305 41 5 F 1S 1.99321 42 2S 0.94994 43 2PX 1.13875 44 2PY 0.98898 45 2PZ 1.18236 46 3S 0.96333 47 3PX 0.67559 48 3PY 0.59679 49 3PZ 0.72287 50 4XX 0.01327 51 4YY 0.02718 52 4ZZ 0.00735 53 4XY 0.00544 54 4XZ 0.00101 55 4YZ 0.00388 56 6 F 1S 1.99321 57 2S 0.94994 58 2PX 1.13875 59 2PY 0.98898 60 2PZ 1.18236 61 3S 0.96333 62 3PX 0.67559 63 3PY 0.59679 64 3PZ 0.72287 65 4XX 0.01327 66 4YY 0.02718 67 4ZZ 0.00735 68 4XY 0.00544 69 4XZ 0.00101 70 4YZ 0.00388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783848 0.371984 0.511379 -0.067968 0.277265 -0.031395 2 H 0.371984 0.609333 -0.067968 0.004942 -0.034236 0.000873 3 C 0.511379 -0.067968 4.783848 0.371984 -0.031395 0.277265 4 H -0.067968 0.004942 0.371984 0.609333 0.000873 -0.034236 5 F 0.277265 -0.034236 -0.031395 0.000873 9.057153 0.000299 6 F -0.031395 0.000873 0.277265 -0.034236 0.000299 9.057153 Mulliken charges: 1 1 C 0.154887 2 H 0.115072 3 C 0.154887 4 H 0.115072 5 F -0.269959 6 F -0.269959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269959 3 C 0.269959 5 F -0.269959 6 F -0.269959 Electronic spatial extent (au): = 287.5347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6846 YY= -24.6433 ZZ= -21.7823 XY= -2.1033 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0188 YY= -2.9399 ZZ= -0.0789 XY= -2.1033 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.8006 YYYY= -221.1528 ZZZZ= -17.5930 XXXY= -8.6667 XXXZ= 0.0000 YYYX= -8.2685 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.2071 XXZZ= -10.8667 YYZZ= -37.5909 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9097 N-N= 1.107618333259D+02 E-N=-8.771285501391D+02 KE= 2.750182447780D+02 Symmetry AG KE= 1.319716736725D+02 Symmetry BG KE= 6.010295124469D+00 Symmetry AU KE= 8.994785304580D+00 Symmetry BU KE= 1.280414906765D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -24.713378 37.082556 2 (AG)--O -24.713378 37.083364 3 (AG)--O -10.274059 15.875715 4 (BU)--O -10.273141 15.890512 5 (AG)--O -1.225782 3.611746 6 (BU)--O -1.221557 3.669851 7 (AG)--O -0.774868 2.084001 8 (BU)--O -0.621521 2.161799 9 (BU)--O -0.548328 2.150495 10 (AG)--O -0.533206 2.406589 11 (AG)--O -0.480101 2.294381 12 (AU)--O -0.471606 2.478142 13 (BG)--O -0.444141 3.005148 14 (BU)--O -0.403995 3.065533 15 (AG)--O -0.368544 2.630042 16 (AU)--O -0.254039 2.019250 17 (BG)--V 0.019780 1.795830 18 (BU)--V 0.079211 2.201633 19 (BU)--V 0.130117 1.585387 20 (AG)--V 0.141908 1.420483 21 (AG)--V 0.259561 2.161948 22 (BU)--V 0.353786 1.993808 23 (AG)--V 0.511730 1.772310 24 (AU)--V 0.511747 1.930902 25 (AG)--V 0.556916 2.765633 26 (BU)--V 0.583655 2.694479 27 (BG)--V 0.600398 2.111057 28 (BU)--V 0.625538 2.051580 29 (BU)--V 0.822629 2.436320 30 (AG)--V 0.825656 2.333198 31 (AG)--V 0.955476 2.564363 32 (BU)--V 0.994822 2.640714 33 (BU)--V 1.110867 3.091124 34 (BG)--V 1.176680 4.166118 35 (AU)--V 1.213853 4.457569 36 (AG)--V 1.230592 3.417726 37 (AU)--V 1.323383 2.581501 38 (AG)--V 1.349760 3.916088 39 (BU)--V 1.379911 4.182925 40 (BG)--V 1.437032 2.846260 41 (AU)--V 1.506863 2.615372 42 (AG)--V 1.601715 3.200331 43 (BU)--V 1.745855 3.446326 44 (AG)--V 1.758974 3.239362 45 (BU)--V 1.782161 3.427855 46 (BG)--V 1.795912 2.806114 47 (AG)--V 1.829513 3.211232 48 (AU)--V 1.846698 2.830809 49 (BU)--V 1.924007 3.063200 50 (BU)--V 1.972857 3.839750 51 (AG)--V 2.001962 3.246288 52 (BG)--V 2.033497 3.185585 53 (AG)--V 2.095737 3.236300 54 (BU)--V 2.192528 3.370491 55 (AU)--V 2.312748 3.430057 56 (BG)--V 2.388988 3.484315 57 (BU)--V 2.435959 4.134164 58 (AG)--V 2.616734 4.539918 59 (BG)--V 2.640272 3.823846 60 (AU)--V 2.645614 3.788488 61 (AG)--V 2.784575 4.110769 62 (AG)--V 3.022061 5.370284 63 (BU)--V 3.025800 5.907370 64 (BU)--V 3.109158 4.909010 65 (BU)--V 3.366321 5.368552 66 (AG)--V 3.593307 5.335197 67 (AG)--V 4.094111 10.513385 68 (BU)--V 4.256524 11.426818 69 (AG)--V 4.367323 11.611164 70 (BU)--V 4.713763 10.271972 Total kinetic energy from orbitals= 2.750182447780D+02 ******************************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: HFC=CHF optimisation Storage needed: 15064 in NPA, 19861 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99872 -10.16424 2 C 1 S Val( 2S) 0.97435 -0.24465 3 C 1 S Ryd( 3S) 0.00279 1.03081 4 C 1 S Ryd( 4S) 0.00020 3.86240 5 C 1 px Val( 2p) 1.05218 -0.06776 6 C 1 px Ryd( 3p) 0.00307 0.83007 7 C 1 py Val( 2p) 0.75053 -0.05396 8 C 1 py Ryd( 3p) 0.00942 0.59282 9 C 1 pz Val( 2p) 1.07047 -0.14688 10 C 1 pz Ryd( 3p) 0.00201 0.55015 11 C 1 dxy Ryd( 3d) 0.00166 2.40040 12 C 1 dxz Ryd( 3d) 0.00054 1.89238 13 C 1 dyz Ryd( 3d) 0.00215 1.97815 14 C 1 dx2y2 Ryd( 3d) 0.00169 2.55645 15 C 1 dz2 Ryd( 3d) 0.00050 2.28334 16 H 2 S Val( 1S) 0.79454 0.04327 17 H 2 S Ryd( 2S) 0.00150 0.58683 18 H 2 px Ryd( 2p) 0.00046 2.99935 19 H 2 py Ryd( 2p) 0.00008 2.39079 20 H 2 pz Ryd( 2p) 0.00015 2.19599 21 C 3 S Cor( 1S) 1.99872 -10.16424 22 C 3 S Val( 2S) 0.97435 -0.24465 23 C 3 S Ryd( 3S) 0.00279 1.03081 24 C 3 S Ryd( 4S) 0.00020 3.86240 25 C 3 px Val( 2p) 1.05218 -0.06776 26 C 3 px Ryd( 3p) 0.00307 0.83007 27 C 3 py Val( 2p) 0.75053 -0.05396 28 C 3 py Ryd( 3p) 0.00942 0.59282 29 C 3 pz Val( 2p) 1.07047 -0.14688 30 C 3 pz Ryd( 3p) 0.00201 0.55015 31 C 3 dxy Ryd( 3d) 0.00166 2.40040 32 C 3 dxz Ryd( 3d) 0.00054 1.89238 33 C 3 dyz Ryd( 3d) 0.00215 1.97815 34 C 3 dx2y2 Ryd( 3d) 0.00169 2.55645 35 C 3 dz2 Ryd( 3d) 0.00050 2.28334 36 H 4 S Val( 1S) 0.79454 0.04327 37 H 4 S Ryd( 2S) 0.00150 0.58683 38 H 4 px Ryd( 2p) 0.00046 2.99935 39 H 4 py Ryd( 2p) 0.00008 2.39079 40 H 4 pz Ryd( 2p) 0.00015 2.19599 41 F 5 S Cor( 1S) 1.99995 -24.46699 42 F 5 S Val( 2S) 1.83763 -1.26134 43 F 5 S Ryd( 3S) 0.00058 2.23867 44 F 5 S Ryd( 4S) 0.00003 4.01398 45 F 5 px Val( 2p) 1.87949 -0.41195 46 F 5 px Ryd( 3p) 0.00073 1.37899 47 F 5 py Val( 2p) 1.68706 -0.41836 48 F 5 py Ryd( 3p) 0.00021 1.30881 49 F 5 pz Val( 2p) 1.92232 -0.40666 50 F 5 pz Ryd( 3p) 0.00084 1.23887 51 F 5 dxy Ryd( 3d) 0.00113 2.33507 52 F 5 dxz Ryd( 3d) 0.00037 1.87997 53 F 5 dyz Ryd( 3d) 0.00117 1.95986 54 F 5 dx2y2 Ryd( 3d) 0.00117 2.19840 55 F 5 dz2 Ryd( 3d) 0.00034 2.06441 56 F 6 S Cor( 1S) 1.99995 -24.46699 57 F 6 S Val( 2S) 1.83763 -1.26134 58 F 6 S Ryd( 3S) 0.00058 2.23867 59 F 6 S Ryd( 4S) 0.00003 4.01398 60 F 6 px Val( 2p) 1.87949 -0.41195 61 F 6 px Ryd( 3p) 0.00073 1.37899 62 F 6 py Val( 2p) 1.68706 -0.41836 63 F 6 py Ryd( 3p) 0.00021 1.30881 64 F 6 pz Val( 2p) 1.92232 -0.40666 65 F 6 pz Ryd( 3p) 0.00084 1.23887 66 F 6 dxy Ryd( 3d) 0.00113 2.33507 67 F 6 dxz Ryd( 3d) 0.00037 1.87997 68 F 6 dyz Ryd( 3d) 0.00117 1.95986 69 F 6 dx2y2 Ryd( 3d) 0.00117 2.19840 70 F 6 dz2 Ryd( 3d) 0.00034 2.06441 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.12973 1.99872 3.84754 0.02401 5.87027 H 2 0.20327 0.00000 0.79454 0.00219 0.79673 C 3 0.12973 1.99872 3.84754 0.02401 5.87027 H 4 0.20327 0.00000 0.79454 0.00219 0.79673 F 5 -0.33300 1.99995 7.32650 0.00655 9.33300 F 6 -0.33300 1.99995 7.32650 0.00655 9.33300 ======================================================================= * Total * 0.00000 7.99733 23.93717 0.06550 32.00000 Natural Population -------------------------------------------------------- Core 7.99733 ( 99.9666% of 8) Valence 23.93717 ( 99.7382% of 24) Natural Minimal Basis 31.93450 ( 99.7953% of 32) Natural Rydberg Basis 0.06550 ( 0.2047% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.87)3p( 0.01)3d( 0.01) H 2 1S( 0.79) C 3 [core]2S( 0.97)2p( 2.87)3p( 0.01)3d( 0.01) H 4 1S( 0.79) F 5 [core]2S( 1.84)2p( 5.49) F 6 [core]2S( 1.84)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 31.71751 0.28249 4 6 0 6 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 7.99736 ( 99.967% of 8) Valence Lewis 23.72014 ( 98.834% of 24) ================== ============================ Total Lewis 31.71751 ( 99.117% of 32) ----------------------------------------------------- Valence non-Lewis 0.24492 ( 0.765% of 32) Rydberg non-Lewis 0.03757 ( 0.117% of 32) ================== ============================ Total non-Lewis 0.28249 ( 0.883% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98608) BD ( 1) C 1 - H 2 ( 60.68%) 0.7790* C 1 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) 0.0002 -0.5875 -0.0268 -0.0004 0.8034 -0.0069 -0.0898 -0.0106 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0186 0.0090 ( 39.32%) 0.6271* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0045 -0.0227 0.0016 0.0000 2. (1.99793) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 41.77%)p 1.39( 58.19%)d 0.00( 0.04%) 0.0001 0.6461 -0.0142 0.0036 0.3992 0.0082 -0.6494 -0.0270 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0073 -0.0080 ( 50.00%) 0.7071* C 3 s( 41.77%)p 1.39( 58.19%)d 0.00( 0.04%) 0.0001 0.6461 -0.0142 0.0036 -0.3992 -0.0082 0.6494 0.0270 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0073 -0.0080 3. (1.99797) BD ( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0357 0.0000 0.0155 -0.0266 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0357 0.0000 -0.0155 0.0266 0.0000 0.0000 4. (1.99383) BD ( 1) C 1 - F 5 ( 27.54%) 0.5248* C 1 s( 23.73%)p 3.20( 76.01%)d 0.01( 0.26%) -0.0003 0.4858 -0.0337 -0.0109 0.4385 0.0248 0.7507 0.0606 0.0000 0.0000 0.0411 0.0000 0.0000 -0.0208 -0.0228 ( 72.46%) 0.8513* F 5 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 0.5332 -0.0144 0.0017 -0.4130 0.0036 -0.7375 0.0016 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0153 -0.0148 5. (1.98608) BD ( 1) C 3 - H 4 ( 60.68%) 0.7790* C 3 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) -0.0002 0.5875 0.0268 0.0004 0.8034 -0.0069 -0.0898 -0.0106 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0186 -0.0090 ( 39.32%) 0.6271* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0045 -0.0227 0.0016 0.0000 6. (1.99383) BD ( 1) C 3 - F 6 ( 27.54%) 0.5248* C 3 s( 23.73%)p 3.20( 76.01%)d 0.01( 0.26%) 0.0003 -0.4858 0.0337 0.0109 0.4385 0.0248 0.7507 0.0606 0.0000 0.0000 -0.0411 0.0000 0.0000 0.0208 0.0228 ( 72.46%) 0.8513* F 6 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 -0.5332 0.0144 -0.0017 -0.4130 0.0036 -0.7375 0.0016 0.0000 0.0000 -0.0225 0.0000 0.0000 0.0153 0.0148 7. (1.99873) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99873) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99995) CR ( 1) F 5 s(100.00%) 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 10. (1.99995) CR ( 1) F 6 s(100.00%) 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 11. (1.99224) LP ( 1) F 5 s( 71.29%)p 0.40( 28.71%)d 0.00( 0.00%) -0.0001 0.8443 0.0065 -0.0009 0.3133 -0.0021 0.4346 -0.0032 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0015 0.0024 12. (1.96621) LP ( 2) F 5 s( 0.27%)p99.99( 99.68%)d 0.20( 0.05%) 0.0000 0.0515 -0.0029 -0.0002 -0.8547 -0.0010 0.5160 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 0.0194 0.0002 13. (1.92375) LP ( 3) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0032 0.0000 -0.0136 -0.0234 0.0000 0.0000 14. (1.99224) LP ( 1) F 6 s( 71.29%)p 0.40( 28.71%)d 0.00( 0.00%) -0.0001 0.8443 0.0065 -0.0009 -0.3133 0.0021 -0.4346 0.0032 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0015 0.0024 15. (1.96621) LP ( 2) F 6 s( 0.27%)p99.99( 99.68%)d 0.20( 0.05%) 0.0000 0.0515 -0.0029 -0.0002 0.8547 0.0010 -0.5160 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 0.0194 0.0002 16. (1.92375) LP ( 3) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0032 0.0000 0.0136 0.0234 0.0000 0.0000 17. (0.00756) RY*( 1) C 1 s( 1.11%)p85.26( 94.73%)d 3.74( 4.16%) 0.0000 0.0243 0.1025 -0.0035 0.0103 -0.2514 0.0681 -0.9377 0.0000 0.0000 -0.0880 0.0000 0.0000 -0.1790 0.0424 18. (0.00331) RY*( 2) C 1 s( 19.08%)p 2.90( 55.40%)d 1.34( 25.53%) 0.0000 0.0168 0.4364 0.0092 0.0314 -0.7312 0.0005 0.1354 0.0000 0.0000 0.2492 0.0000 0.0000 0.4358 -0.0569 19. (0.00214) RY*( 3) C 1 s( 0.00%)p 1.00( 5.80%)d16.25( 94.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 -0.2405 0.0000 0.2949 0.9247 0.0000 0.0000 20. (0.00108) RY*( 4) C 1 s( 56.01%)p 0.39( 21.68%)d 0.40( 22.30%) 0.0000 0.0031 0.7422 -0.0964 0.0410 0.4602 0.0258 -0.0518 0.0000 0.0000 -0.3750 0.0000 0.0000 0.2709 0.0948 21. (0.00039) RY*( 5) C 1 s( 27.56%)p 0.38( 10.43%)d 2.25( 62.01%) 0.0000 -0.0022 0.3747 -0.3676 -0.0066 -0.2087 -0.0182 0.2457 0.0000 0.0000 -0.0436 0.0000 0.0000 -0.7806 -0.0940 22. (0.00020) RY*( 6) C 1 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.9648 0.0000 -0.0252 0.2585 0.0000 0.0000 23. (0.00016) RY*( 7) C 1 s( 40.11%)p 0.30( 11.85%)d 1.20( 48.04%) 0.0000 0.0096 -0.0200 0.6329 0.0097 -0.2961 0.0277 0.1730 0.0000 0.0000 -0.6698 0.0000 0.0000 -0.1492 0.0976 24. (0.00000) RY*( 8) C 1 s( 55.58%)p 0.10( 5.65%)d 0.70( 38.77%) 25. (0.00001) RY*( 9) C 1 s( 0.47%)p 1.46( 0.69%)d99.99( 98.83%) 26. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 1.04%)d95.12( 98.96%) 27. (0.00152) RY*( 1) H 2 s( 99.74%)p 0.00( 0.26%) -0.0036 0.9987 -0.0339 0.0379 0.0000 28. (0.00015) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 29. (0.00007) RY*( 3) H 2 s( 0.19%)p99.99( 99.81%) 30. (0.00003) RY*( 4) H 2 s( 0.12%)p99.99( 99.88%) 31. (0.00756) RY*( 1) C 3 s( 1.11%)p85.26( 94.73%)d 3.74( 4.16%) 0.0000 0.0243 0.1025 -0.0035 -0.0103 0.2514 -0.0681 0.9377 0.0000 0.0000 -0.0880 0.0000 0.0000 -0.1790 0.0424 32. (0.00331) RY*( 2) C 3 s( 19.08%)p 2.90( 55.40%)d 1.34( 25.53%) 0.0000 0.0168 0.4364 0.0092 -0.0314 0.7312 -0.0005 -0.1354 0.0000 0.0000 0.2492 0.0000 0.0000 0.4358 -0.0569 33. (0.00214) RY*( 3) C 3 s( 0.00%)p 1.00( 5.80%)d16.25( 94.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.2405 0.0000 0.2949 0.9247 0.0000 0.0000 34. (0.00108) RY*( 4) C 3 s( 56.01%)p 0.39( 21.68%)d 0.40( 22.30%) 0.0000 0.0031 0.7422 -0.0964 -0.0410 -0.4602 -0.0258 0.0518 0.0000 0.0000 -0.3750 0.0000 0.0000 0.2709 0.0948 35. (0.00039) RY*( 5) C 3 s( 27.56%)p 0.38( 10.43%)d 2.25( 62.01%) 0.0000 -0.0022 0.3747 -0.3676 0.0066 0.2087 0.0182 -0.2457 0.0000 0.0000 -0.0436 0.0000 0.0000 -0.7806 -0.0940 36. (0.00020) RY*( 6) C 3 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.9648 0.0000 0.0252 -0.2585 0.0000 0.0000 37. (0.00016) RY*( 7) C 3 s( 40.11%)p 0.30( 11.85%)d 1.20( 48.04%) 0.0000 0.0096 -0.0200 0.6329 -0.0097 0.2961 -0.0277 -0.1730 0.0000 0.0000 -0.6698 0.0000 0.0000 -0.1492 0.0976 38. (0.00000) RY*( 8) C 3 s( 55.58%)p 0.10( 5.65%)d 0.70( 38.77%) 39. (0.00001) RY*( 9) C 3 s( 0.47%)p 1.46( 0.69%)d99.99( 98.83%) 40. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 1.04%)d95.12( 98.96%) 41. (0.00152) RY*( 1) H 4 s( 99.74%)p 0.00( 0.26%) -0.0036 0.9987 0.0339 -0.0379 0.0000 42. (0.00015) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 43. (0.00007) RY*( 3) H 4 s( 0.19%)p99.99( 99.81%) 44. (0.00003) RY*( 4) H 4 s( 0.12%)p99.99( 99.88%) 45. (0.00095) RY*( 1) F 5 s( 0.47%)p99.99( 92.29%)d15.53( 7.25%) 0.0000 0.0002 0.0601 0.0325 -0.0055 -0.8616 0.0015 0.4247 0.0000 0.0000 -0.0999 0.0000 0.0000 -0.2486 -0.0263 46. (0.00093) RY*( 2) F 5 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.9342 0.0000 0.0885 0.3456 0.0000 0.0000 47. (0.00022) RY*( 3) F 5 s( 95.44%)p 0.02( 1.91%)d 0.03( 2.65%) 0.0000 0.0019 0.9489 0.2326 -0.0071 -0.0341 -0.0131 -0.1330 0.0000 0.0000 0.1100 0.0000 0.0000 0.0994 0.0671 48. (0.00001) RY*( 4) F 5 s( 1.85%)p53.05( 98.15%)d 0.00( 0.00%) 49. (0.00001) RY*( 5) F 5 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 50. (0.00001) RY*( 6) F 5 s( 1.12%)p 1.16( 1.30%)d87.17( 97.58%) 51. (0.00002) RY*( 7) F 5 s( 0.73%)p 8.80( 6.39%)d99.99( 92.88%) 52. (0.00001) RY*( 8) F 5 s( 0.42%)p 0.24( 0.10%)d99.99( 99.49%) 53. (0.00000) RY*( 9) F 5 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 54. (0.00000) RY*(10) F 5 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 55. (0.00095) RY*( 1) F 6 s( 0.47%)p99.99( 92.29%)d15.53( 7.25%) 0.0000 0.0002 0.0601 0.0325 0.0055 0.8616 -0.0015 -0.4247 0.0000 0.0000 -0.0999 0.0000 0.0000 -0.2486 -0.0263 56. (0.00093) RY*( 2) F 6 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.9342 0.0000 -0.0885 -0.3456 0.0000 0.0000 57. (0.00022) RY*( 3) F 6 s( 95.44%)p 0.02( 1.91%)d 0.03( 2.65%) 0.0000 0.0019 0.9489 0.2326 0.0071 0.0341 0.0131 0.1330 0.0000 0.0000 0.1100 0.0000 0.0000 0.0994 0.0671 58. (0.00001) RY*( 4) F 6 s( 1.85%)p53.05( 98.15%)d 0.00( 0.00%) 59. (0.00001) RY*( 5) F 6 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 60. (0.00001) RY*( 6) F 6 s( 1.12%)p 1.16( 1.30%)d87.17( 97.58%) 61. (0.00002) RY*( 7) F 6 s( 0.73%)p 8.80( 6.39%)d99.99( 92.88%) 62. (0.00001) RY*( 8) F 6 s( 0.42%)p 0.24( 0.10%)d99.99( 99.49%) 63. (0.00000) RY*( 9) F 6 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 64. (0.00000) RY*(10) F 6 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 65. (0.02303) BD*( 1) C 1 - H 2 ( 39.32%) 0.6271* C 1 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) -0.0002 0.5875 0.0268 0.0004 -0.8034 0.0069 0.0898 0.0106 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0186 -0.0090 ( 60.68%) -0.7790* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0045 0.0227 -0.0016 0.0000 66. (0.02288) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 41.77%)p 1.39( 58.19%)d 0.00( 0.04%) -0.0001 -0.6461 0.0142 -0.0036 -0.3992 -0.0082 0.6494 0.0270 0.0000 0.0000 0.0182 0.0000 0.0000 0.0073 0.0080 ( 50.00%) -0.7071* C 3 s( 41.77%)p 1.39( 58.19%)d 0.00( 0.04%) -0.0001 -0.6461 0.0142 -0.0036 0.3992 0.0082 -0.6494 -0.0270 0.0000 0.0000 0.0182 0.0000 0.0000 0.0073 0.0080 67. (0.14768) BD*( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0357 0.0000 0.0155 -0.0266 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0357 0.0000 -0.0155 0.0266 0.0000 0.0000 68. (0.01414) BD*( 1) C 1 - F 5 ( 72.46%) 0.8513* C 1 s( 23.73%)p 3.20( 76.01%)d 0.01( 0.26%) -0.0003 0.4858 -0.0337 -0.0109 0.4385 0.0248 0.7507 0.0606 0.0000 0.0000 0.0411 0.0000 0.0000 -0.0208 -0.0228 ( 27.54%) -0.5248* F 5 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 0.5332 -0.0144 0.0017 -0.4130 0.0036 -0.7375 0.0016 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0153 -0.0148 69. (0.02303) BD*( 1) C 3 - H 4 ( 39.32%) 0.6271* C 3 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) 0.0002 -0.5875 -0.0268 -0.0004 -0.8034 0.0069 0.0898 0.0106 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0186 0.0090 ( 60.68%) -0.7790* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0045 0.0227 -0.0016 0.0000 70. (0.01414) BD*( 1) C 3 - F 6 ( 72.46%) 0.8513* C 3 s( 23.73%)p 3.20( 76.01%)d 0.01( 0.26%) 0.0003 -0.4858 0.0337 0.0109 0.4385 0.0248 0.7507 0.0606 0.0000 0.0000 -0.0411 0.0000 0.0000 0.0208 0.0228 ( 27.54%) -0.5248* F 6 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 -0.5332 0.0144 -0.0017 -0.4130 0.0036 -0.7375 0.0016 0.0000 0.0000 -0.0225 0.0000 0.0000 0.0153 0.0148 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 - H 2 90.0 175.2 90.0 172.8 2.3 -- -- -- 2. BD ( 1) C 1 - C 3 90.0 300.0 90.0 301.1 1.0 90.0 121.1 1.0 3. BD ( 2) C 1 - C 3 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 3 - H 4 90.0 355.2 90.0 352.8 2.3 -- -- -- 11. LP ( 1) F 5 -- -- 90.0 54.2 -- -- -- -- 12. LP ( 2) F 5 -- -- 90.0 148.9 -- -- -- -- 13. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 6 -- -- 90.0 234.2 -- -- -- -- 15. LP ( 2) F 6 -- -- 90.0 328.9 -- -- -- -- 16. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 67. BD*( 2) C 1 - C 3 90.0 300.0 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 - H 2 / 31. RY*( 1) C 3 1.49 1.25 0.039 1. BD ( 1) C 1 - H 2 / 34. RY*( 4) C 3 0.60 1.99 0.031 1. BD ( 1) C 1 - H 2 / 45. RY*( 1) F 5 0.61 1.96 0.031 1. BD ( 1) C 1 - H 2 / 66. BD*( 1) C 1 - C 3 0.93 1.20 0.030 1. BD ( 1) C 1 - H 2 / 68. BD*( 1) C 1 - F 5 1.78 0.83 0.034 1. BD ( 1) C 1 - H 2 / 69. BD*( 1) C 3 - H 4 3.98 1.02 0.057 1. BD ( 1) C 1 - H 2 / 70. BD*( 1) C 3 - F 6 1.32 0.83 0.030 2. BD ( 1) C 1 - C 3 / 65. BD*( 1) C 1 - H 2 1.25 1.24 0.035 2. BD ( 1) C 1 - C 3 / 69. BD*( 1) C 3 - H 4 1.25 1.24 0.035 3. BD ( 2) C 1 - C 3 / 46. RY*( 2) F 5 0.87 1.62 0.034 3. BD ( 2) C 1 - C 3 / 56. RY*( 2) F 6 0.87 1.62 0.034 4. BD ( 1) C 1 - F 5 / 17. RY*( 1) C 1 0.57 1.68 0.028 4. BD ( 1) C 1 - F 5 / 70. BD*( 1) C 3 - F 6 2.55 1.26 0.051 5. BD ( 1) C 3 - H 4 / 17. RY*( 1) C 1 1.49 1.25 0.039 5. BD ( 1) C 3 - H 4 / 20. RY*( 4) C 1 0.60 1.99 0.031 5. BD ( 1) C 3 - H 4 / 55. RY*( 1) F 6 0.61 1.96 0.031 5. BD ( 1) C 3 - H 4 / 65. BD*( 1) C 1 - H 2 3.98 1.02 0.057 5. BD ( 1) C 3 - H 4 / 66. BD*( 1) C 1 - C 3 0.93 1.20 0.030 5. BD ( 1) C 3 - H 4 / 68. BD*( 1) C 1 - F 5 1.32 0.83 0.030 5. BD ( 1) C 3 - H 4 / 70. BD*( 1) C 3 - F 6 1.78 0.83 0.034 6. BD ( 1) C 3 - F 6 / 31. RY*( 1) C 3 0.57 1.68 0.028 6. BD ( 1) C 3 - F 6 / 68. BD*( 1) C 1 - F 5 2.55 1.26 0.051 7. CR ( 1) C 1 / 31. RY*( 1) C 3 1.09 10.85 0.097 7. CR ( 1) C 1 / 32. RY*( 2) C 3 1.21 11.41 0.105 7. CR ( 1) C 1 / 35. RY*( 5) C 3 0.57 12.82 0.076 7. CR ( 1) C 1 / 66. BD*( 1) C 1 - C 3 1.79 10.80 0.125 7. CR ( 1) C 1 / 68. BD*( 1) C 1 - F 5 3.13 10.43 0.162 7. CR ( 1) C 1 / 69. BD*( 1) C 3 - H 4 0.90 10.62 0.088 8. CR ( 1) C 3 / 17. RY*( 1) C 1 1.09 10.85 0.097 8. CR ( 1) C 3 / 18. RY*( 2) C 1 1.21 11.41 0.105 8. CR ( 1) C 3 / 21. RY*( 5) C 1 0.57 12.82 0.076 8. CR ( 1) C 3 / 65. BD*( 1) C 1 - H 2 0.90 10.62 0.088 8. CR ( 1) C 3 / 66. BD*( 1) C 1 - C 3 1.79 10.80 0.125 8. CR ( 1) C 3 / 70. BD*( 1) C 3 - F 6 3.13 10.43 0.162 9. CR ( 1) F 5 / 17. RY*( 1) C 1 1.75 25.15 0.188 10. CR ( 1) F 6 / 31. RY*( 1) C 3 1.75 25.15 0.188 11. LP ( 1) F 5 / 17. RY*( 1) C 1 4.41 1.72 0.078 11. LP ( 1) F 5 / 18. RY*( 2) C 1 1.02 2.28 0.043 11. LP ( 1) F 5 / 65. BD*( 1) C 1 - H 2 0.76 1.49 0.030 11. LP ( 1) F 5 / 66. BD*( 1) C 1 - C 3 0.63 1.67 0.029 12. LP ( 2) F 5 / 17. RY*( 1) C 1 0.74 1.10 0.026 12. LP ( 2) F 5 / 18. RY*( 2) C 1 1.06 1.65 0.038 12. LP ( 2) F 5 / 65. BD*( 1) C 1 - H 2 6.68 0.86 0.068 12. LP ( 2) F 5 / 66. BD*( 1) C 1 - C 3 6.55 1.05 0.074 12. LP ( 2) F 5 / 70. BD*( 1) C 3 - F 6 0.89 0.68 0.022 13. LP ( 3) F 5 / 19. RY*( 3) C 1 1.95 2.30 0.061 13. LP ( 3) F 5 / 22. RY*( 6) C 1 0.50 1.06 0.021 13. LP ( 3) F 5 / 67. BD*( 2) C 1 - C 3 22.19 0.42 0.088 14. LP ( 1) F 6 / 31. RY*( 1) C 3 4.41 1.72 0.078 14. LP ( 1) F 6 / 32. RY*( 2) C 3 1.02 2.28 0.043 14. LP ( 1) F 6 / 66. BD*( 1) C 1 - C 3 0.63 1.67 0.029 14. LP ( 1) F 6 / 69. BD*( 1) C 3 - H 4 0.76 1.49 0.030 15. LP ( 2) F 6 / 31. RY*( 1) C 3 0.74 1.10 0.026 15. LP ( 2) F 6 / 32. RY*( 2) C 3 1.06 1.65 0.038 15. LP ( 2) F 6 / 66. BD*( 1) C 1 - C 3 6.55 1.05 0.074 15. LP ( 2) F 6 / 68. BD*( 1) C 1 - F 5 0.89 0.68 0.022 15. LP ( 2) F 6 / 69. BD*( 1) C 3 - H 4 6.68 0.86 0.068 16. LP ( 3) F 6 / 33. RY*( 3) C 3 1.95 2.30 0.061 16. LP ( 3) F 6 / 36. RY*( 6) C 3 0.50 1.06 0.021 16. LP ( 3) F 6 / 67. BD*( 2) C 1 - C 3 22.19 0.42 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2F2) 1. BD ( 1) C 1 - H 2 1.98608 -0.56684 69(v),68(g),31(v),70(v) 66(g),45(v),34(v) 2. BD ( 1) C 1 - C 3 1.99793 -0.78922 65(g),69(g) 3. BD ( 2) C 1 - C 3 1.99797 -0.31401 46(v),56(v) 4. BD ( 1) C 1 - F 5 1.99383 -0.99354 70(v),17(g) 5. BD ( 1) C 3 - H 4 1.98608 -0.56684 65(v),70(g),17(v),68(v) 66(g),55(v),20(v) 6. BD ( 1) C 3 - F 6 1.99383 -0.99354 68(v),31(g) 7. CR ( 1) C 1 1.99873 -10.16459 68(g),66(g),32(v),31(v) 69(v),35(v) 8. CR ( 1) C 3 1.99873 -10.16459 70(g),66(g),18(v),17(v) 65(v),21(v) 9. CR ( 1) F 5 1.99995 -24.46747 17(v) 10. CR ( 1) F 6 1.99995 -24.46747 31(v) 11. LP ( 1) F 5 1.99224 -1.03588 17(v),18(v),65(v),66(v) 12. LP ( 2) F 5 1.96621 -0.41176 65(v),66(v),18(v),70(r) 17(v) 13. LP ( 3) F 5 1.92375 -0.40740 67(v),19(v),22(v) 14. LP ( 1) F 6 1.99224 -1.03588 31(v),32(v),69(v),66(v) 15. LP ( 2) F 6 1.96621 -0.41176 69(v),66(v),32(v),68(r) 31(v) 16. LP ( 3) F 6 1.92375 -0.40740 67(v),33(v),36(v) 17. RY*( 1) C 1 0.00756 0.68480 18. RY*( 2) C 1 0.00331 1.24139 19. RY*( 3) C 1 0.00214 1.88989 20. RY*( 4) C 1 0.00108 1.42328 21. RY*( 5) C 1 0.00039 2.65241 22. RY*( 6) C 1 0.00020 0.65746 23. RY*( 7) C 1 0.00016 2.70079 24. RY*( 8) C 1 0.00000 2.53597 25. RY*( 9) C 1 0.00001 2.28017 26. RY*( 10) C 1 0.00000 1.87566 27. RY*( 1) H 2 0.00152 0.58006 28. RY*( 2) H 2 0.00015 2.19599 29. RY*( 3) H 2 0.00007 2.41475 30. RY*( 4) H 2 0.00003 2.97474 31. RY*( 1) C 3 0.00756 0.68480 32. RY*( 2) C 3 0.00331 1.24139 33. RY*( 3) C 3 0.00214 1.88989 34. RY*( 4) C 3 0.00108 1.42328 35. RY*( 5) C 3 0.00039 2.65241 36. RY*( 6) C 3 0.00020 0.65746 37. RY*( 7) C 3 0.00016 2.70079 38. RY*( 8) C 3 0.00000 2.53597 39. RY*( 9) C 3 0.00001 2.28017 40. RY*( 10) C 3 0.00000 1.87566 41. RY*( 1) H 4 0.00152 0.58006 42. RY*( 2) H 4 0.00015 2.19599 43. RY*( 3) H 4 0.00007 2.41475 44. RY*( 4) H 4 0.00003 2.97474 45. RY*( 1) F 5 0.00095 1.39104 46. RY*( 2) F 5 0.00093 1.30766 47. RY*( 3) F 5 0.00022 2.13805 48. RY*( 4) F 5 0.00001 1.24980 49. RY*( 5) F 5 0.00001 4.14527 50. RY*( 6) F 5 0.00001 2.26168 51. RY*( 7) F 5 0.00002 2.26198 52. RY*( 8) F 5 0.00001 2.08926 53. RY*( 9) F 5 0.00000 1.87948 54. RY*( 10) F 5 0.00000 1.89231 55. RY*( 1) F 6 0.00095 1.39104 56. RY*( 2) F 6 0.00093 1.30766 57. RY*( 3) F 6 0.00022 2.13805 58. RY*( 4) F 6 0.00001 1.24980 59. RY*( 5) F 6 0.00001 4.14527 60. RY*( 6) F 6 0.00001 2.26168 61. RY*( 7) F 6 0.00002 2.26198 62. RY*( 8) F 6 0.00001 2.08926 63. RY*( 9) F 6 0.00000 1.87948 64. RY*( 10) F 6 0.00000 1.89231 65. BD*( 1) C 1 - H 2 0.02303 0.45102 66. BD*( 1) C 1 - C 3 0.02288 0.63531 67. BD*( 2) C 1 - C 3 0.14768 0.01560 68. BD*( 1) C 1 - F 5 0.01414 0.26620 69. BD*( 1) C 3 - H 4 0.02303 0.45102 70. BD*( 1) C 3 - F 6 0.01414 0.26620 ------------------------------- Total Lewis 31.71751 ( 99.1172%) Valence non-Lewis 0.24492 ( 0.7654%) Rydberg non-Lewis 0.03757 ( 0.1174%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|RB3LYP|6-31G(d,p)|C2H2F2|MEA15|15- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||HFC=CHF optimisation||0,1|C,-2.5219675746, 0.3940640042,0.|H,-2.0437187395,-0.5786589773,0.|C,-1.8801574554,1.554 9070958,0.|H,-2.3584062905,2.5276300773,0.|F,-3.8678255628,0.359663577 1,0.|F,-0.5342994672,1.5893075229,0.||Version=EM64W-G09RevD.01|State=1 -AG|HF=-277.0442943|RMSD=2.123e-009|RMSF=2.223e-004|Dipole=0.,0.,0.|Qu adrupole=-2.3904668,2.4491161,-0.0586493,-1.2233178,0.,0.|PG=C02H [SGH (C2H2F2)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 15 11:34:07 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_HFC=CHF_optf_pop.chk" -------------------- HFC=CHF optimisation -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5219675746,0.3940640042,0. H,0,-2.0437187395,-0.5786589773,0. C,0,-1.8801574554,1.5549070958,0. H,0,-2.3584062905,2.5276300773,0. F,0,-3.8678255628,0.3596635771,0. F,0,-0.5342994672,1.5893075229,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3265 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3463 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0839 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3463 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.8811 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.7173 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4016 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.8811 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 120.4016 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 114.7173 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 180.0 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 -2.521968 0.394064 0.000000 2 1 0 -2.043719 -0.578659 0.000000 3 6 0 -1.880157 1.554907 0.000000 4 1 0 -2.358406 2.527630 0.000000 5 9 0 -3.867826 0.359664 0.000000 6 9 0 -0.534299 1.589308 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083934 0.000000 3 C 1.326453 2.139826 0.000000 4 H 2.139826 3.122188 1.083934 0.000000 5 F 1.346298 2.051296 2.319360 2.641671 0.000000 6 F 2.319360 2.641671 1.346298 2.051296 3.553086 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group C2H[SGH(C2H2F2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332042 0.574123 0.000000 2 1 0 -1.412114 0.665545 0.000000 3 6 0 0.332042 -0.574123 0.000000 4 1 0 1.412114 -0.665545 0.000000 5 9 0 0.332042 1.745237 0.000000 6 9 0 -0.332042 -1.745237 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.6511528 3.9911537 3.7327386 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of BU symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of BU symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.7618333259 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.03D-03 NBF= 26 9 9 26 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 9 26 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_HFC=CHF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4021719. 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. SCF Done: E(RB3LYP) = -277.044294280 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 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 symmetry-blocked form, NReq=3986932. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.20D-15 8.33D-09 XBig12= 2.83D+01 3.91D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.20D-15 8.33D-09 XBig12= 4.72D+00 5.85D-01. 12 vectors produced by pass 2 Test12= 7.20D-15 8.33D-09 XBig12= 1.36D-01 1.40D-01. 12 vectors produced by pass 3 Test12= 7.20D-15 8.33D-09 XBig12= 1.26D-03 9.35D-03. 12 vectors produced by pass 4 Test12= 7.20D-15 8.33D-09 XBig12= 5.71D-06 7.07D-04. 12 vectors produced by pass 5 Test12= 7.20D-15 8.33D-09 XBig12= 8.79D-09 2.31D-05. 4 vectors produced by pass 6 Test12= 7.20D-15 8.33D-09 XBig12= 7.41D-12 5.26D-07. 2 vectors produced by pass 7 Test12= 7.20D-15 8.33D-09 XBig12= 9.79D-15 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 78 with 12 vectors. Isotropic polarizability for W= 0.000000 21.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.71338 -24.71338 -10.27406 -10.27314 -1.22578 Alpha occ. eigenvalues -- -1.22156 -0.77487 -0.62152 -0.54833 -0.53321 Alpha occ. eigenvalues -- -0.48010 -0.47161 -0.44414 -0.40400 -0.36854 Alpha occ. eigenvalues -- -0.25404 Alpha virt. eigenvalues -- 0.01978 0.07921 0.13012 0.14191 0.25956 Alpha virt. eigenvalues -- 0.35379 0.51173 0.51175 0.55692 0.58365 Alpha virt. eigenvalues -- 0.60040 0.62554 0.82263 0.82566 0.95548 Alpha virt. eigenvalues -- 0.99482 1.11087 1.17668 1.21385 1.23059 Alpha virt. eigenvalues -- 1.32338 1.34976 1.37991 1.43703 1.50686 Alpha virt. eigenvalues -- 1.60171 1.74586 1.75897 1.78216 1.79591 Alpha virt. eigenvalues -- 1.82951 1.84670 1.92401 1.97286 2.00196 Alpha virt. eigenvalues -- 2.03350 2.09574 2.19253 2.31275 2.38899 Alpha virt. eigenvalues -- 2.43596 2.61673 2.64027 2.64561 2.78457 Alpha virt. eigenvalues -- 3.02206 3.02580 3.10916 3.36632 3.59331 Alpha virt. eigenvalues -- 4.09411 4.25652 4.36732 4.71376 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -24.71338 -24.71338 -10.27406 -10.27314 -1.22578 1 1 C 1S -0.00001 0.00000 0.70183 0.70221 -0.05167 2 2S 0.00003 0.00028 0.03391 0.03473 0.09284 3 2PX 0.00025 0.00024 0.00040 0.00075 0.04169 4 2PY 0.00040 0.00042 0.00119 0.00071 0.05006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00036 -0.00044 -0.00437 -0.01144 0.03396 7 3PX 0.00016 -0.00040 0.00188 -0.00130 -0.01303 8 3PY -0.00085 -0.00034 0.00085 0.00310 -0.00846 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00017 0.00009 -0.00656 -0.00611 -0.00544 11 4YY 0.00041 0.00017 -0.00617 -0.00571 0.01218 12 4ZZ -0.00005 -0.00001 -0.00700 -0.00673 -0.00936 13 4XY 0.00014 0.00015 0.00015 0.00022 0.01102 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 H 1S -0.00004 0.00001 -0.00021 -0.00027 0.01233 17 2S 0.00008 -0.00022 0.00207 0.00105 -0.00425 18 3PX -0.00006 -0.00007 -0.00001 -0.00018 0.00402 19 3PY 0.00003 -0.00002 -0.00018 -0.00013 0.00087 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.00001 0.00000 0.70183 -0.70221 -0.05167 22 2S -0.00003 0.00028 0.03391 -0.03473 0.09284 23 2PX 0.00025 -0.00024 -0.00040 0.00075 -0.04169 24 2PY 0.00040 -0.00042 -0.00119 0.00071 -0.05006 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00036 -0.00044 -0.00437 0.01144 0.03396 27 3PX 0.00016 0.00040 -0.00188 -0.00130 0.01303 28 3PY -0.00085 0.00034 -0.00085 0.00310 0.00846 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00017 0.00009 -0.00656 0.00611 -0.00544 31 4YY -0.00041 0.00017 -0.00617 0.00571 0.01218 32 4ZZ 0.00005 -0.00001 -0.00700 0.00673 -0.00936 33 4XY -0.00014 0.00015 0.00015 -0.00022 0.01102 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00004 0.00001 -0.00021 0.00027 0.01233 37 2S -0.00008 -0.00022 0.00207 -0.00105 -0.00425 38 3PX -0.00006 0.00007 0.00001 -0.00018 -0.00402 39 3PY 0.00003 0.00002 0.00018 -0.00013 -0.00087 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S 0.70215 0.70216 0.00006 0.00003 -0.15573 42 2S 0.01384 0.01391 0.00062 0.00052 0.34752 43 2PX -0.00025 -0.00027 -0.00008 -0.00007 -0.03350 44 2PY -0.00048 -0.00049 -0.00008 -0.00008 -0.06129 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.01088 0.01067 -0.00218 -0.00130 0.32889 47 3PX 0.00011 0.00014 0.00077 0.00083 -0.01660 48 3PY 0.00030 0.00025 0.00118 0.00109 -0.03080 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00576 -0.00569 0.00025 0.00014 0.00765 51 4YY -0.00597 -0.00586 -0.00009 -0.00036 0.01514 52 4ZZ -0.00568 -0.00561 0.00054 0.00058 0.00449 53 4XY -0.00019 -0.00016 -0.00048 -0.00050 0.00639 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 F 1S -0.70215 0.70216 0.00006 -0.00003 -0.15573 57 2S -0.01384 0.01391 0.00062 -0.00052 0.34752 58 2PX -0.00025 0.00027 0.00008 -0.00007 0.03350 59 2PY -0.00048 0.00049 0.00008 -0.00008 0.06129 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.01088 0.01067 -0.00218 0.00130 0.32889 62 3PX 0.00011 -0.00014 -0.00077 0.00083 0.01660 63 3PY 0.00030 -0.00025 -0.00118 0.00109 0.03080 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00576 -0.00569 0.00025 -0.00014 0.00765 66 4YY 0.00597 -0.00586 -0.00009 0.00036 0.01514 67 4ZZ 0.00568 -0.00561 0.00054 -0.00058 0.00449 68 4XY 0.00019 -0.00016 -0.00048 0.00050 0.00639 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -1.22156 -0.77487 -0.62152 -0.54833 -0.53321 1 1 C 1S -0.03905 -0.15089 -0.10540 -0.00680 -0.00380 2 2S 0.06991 0.30823 0.22311 0.01165 0.00053 3 2PX 0.03637 0.05500 -0.11432 -0.24851 0.12219 4 2PY 0.07758 -0.14528 0.11541 -0.11603 -0.28758 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00792 0.20193 0.18986 0.00290 -0.01522 7 3PX -0.00708 -0.03292 -0.04078 -0.08685 0.05217 8 3PY 0.01234 -0.04009 0.00568 -0.00534 -0.07607 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00326 -0.00467 -0.00311 -0.00332 0.00017 11 4YY 0.00432 -0.00350 -0.00507 -0.00129 -0.01248 12 4ZZ -0.00766 -0.01468 -0.01102 0.00198 0.00156 13 4XY 0.01358 -0.01218 0.00725 -0.00987 -0.01311 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 H 1S 0.00951 0.08002 0.14564 0.12329 -0.07089 17 2S -0.00334 0.00057 0.07071 0.07530 -0.03113 18 3PX 0.00296 0.00843 0.01080 0.00535 -0.00316 19 3PY 0.00093 -0.00192 0.00130 -0.00331 -0.00524 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.03905 -0.15089 0.10540 0.00680 -0.00380 22 2S -0.06991 0.30823 -0.22311 -0.01165 0.00053 23 2PX 0.03637 -0.05500 -0.11432 -0.24851 -0.12219 24 2PY 0.07758 0.14528 0.11541 -0.11603 0.28758 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00792 0.20193 -0.18986 -0.00290 -0.01522 27 3PX -0.00708 0.03292 -0.04078 -0.08685 -0.05217 28 3PY 0.01234 0.04009 0.00568 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51 4YY 0.00326 52 4ZZ 0.00023 0.00051 53 4XY 0.00000 0.00000 0.00095 54 4XZ 0.00000 0.00000 0.00000 0.00030 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 56 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6 F 1S 2.08495 57 2S -0.05142 0.55469 58 2PX 0.00000 0.00000 0.83349 59 2PY 0.00000 0.00000 0.00000 0.69895 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.87358 61 3S -0.03900 0.42787 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.27451 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.21960 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.30311 65 4XX -0.00046 0.00414 0.00000 0.00000 0.00000 66 4YY -0.00051 0.00620 0.00000 0.00000 0.00000 67 4ZZ -0.00043 0.00309 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3S 0.62990 62 3PX 0.00000 0.36375 63 3PY 0.00000 0.00000 0.27843 64 3PZ 0.00000 0.00000 0.00000 0.42360 65 4XX 0.00143 0.00000 0.00000 0.00000 0.00172 66 4YY 0.00269 0.00000 0.00000 0.00000 0.00029 67 4ZZ 0.00247 0.00000 0.00000 0.00000 0.00025 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YY 0.00326 67 4ZZ 0.00023 0.00051 68 4XY 0.00000 0.00000 0.00095 69 4XZ 0.00000 0.00000 0.00000 0.00030 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70844 3 2PX 0.72093 4 2PY 0.62813 5 2PZ 0.64445 6 3S 0.46357 7 3PX 0.15246 8 3PY 0.09046 9 3PZ 0.42436 10 4XX 0.00024 11 4YY 0.00741 12 4ZZ -0.02590 13 4XY 0.02087 14 4XZ 0.00286 15 4YZ 0.01515 16 2 H 1S 0.53456 17 2S 0.33719 18 3PX 0.00876 19 3PY 0.00137 20 3PZ 0.00305 21 3 C 1S 1.99170 22 2S 0.70844 23 2PX 0.72093 24 2PY 0.62813 25 2PZ 0.64445 26 3S 0.46357 27 3PX 0.15246 28 3PY 0.09046 29 3PZ 0.42436 30 4XX 0.00024 31 4YY 0.00741 32 4ZZ -0.02590 33 4XY 0.02087 34 4XZ 0.00286 35 4YZ 0.01515 36 4 H 1S 0.53456 37 2S 0.33719 38 3PX 0.00876 39 3PY 0.00137 40 3PZ 0.00305 41 5 F 1S 1.99321 42 2S 0.94994 43 2PX 1.13875 44 2PY 0.98898 45 2PZ 1.18236 46 3S 0.96333 47 3PX 0.67559 48 3PY 0.59679 49 3PZ 0.72287 50 4XX 0.01327 51 4YY 0.02718 52 4ZZ 0.00735 53 4XY 0.00544 54 4XZ 0.00101 55 4YZ 0.00388 56 6 F 1S 1.99321 57 2S 0.94994 58 2PX 1.13875 59 2PY 0.98898 60 2PZ 1.18236 61 3S 0.96333 62 3PX 0.67559 63 3PY 0.59679 64 3PZ 0.72287 65 4XX 0.01327 66 4YY 0.02718 67 4ZZ 0.00735 68 4XY 0.00544 69 4XZ 0.00101 70 4YZ 0.00388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783848 0.371984 0.511379 -0.067968 0.277265 -0.031395 2 H 0.371984 0.609333 -0.067968 0.004942 -0.034236 0.000873 3 C 0.511379 -0.067968 4.783848 0.371984 -0.031395 0.277265 4 H -0.067968 0.004942 0.371984 0.609333 0.000873 -0.034236 5 F 0.277265 -0.034236 -0.031395 0.000873 9.057153 0.000299 6 F -0.031395 0.000873 0.277265 -0.034236 0.000299 9.057153 Mulliken charges: 1 1 C 0.154887 2 H 0.115072 3 C 0.154887 4 H 0.115072 5 F -0.269959 6 F -0.269959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269959 3 C 0.269959 5 F -0.269959 6 F -0.269959 APT charges: 1 1 C 0.401092 2 H 0.057276 3 C 0.401092 4 H 0.057276 5 F -0.458368 6 F -0.458368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.458368 3 C 0.458368 5 F -0.458368 6 F -0.458368 Electronic spatial extent (au): = 287.5347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6846 YY= -24.6433 ZZ= -21.7823 XY= -2.1033 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0188 YY= -2.9399 ZZ= -0.0789 XY= -2.1033 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.8006 YYYY= -221.1528 ZZZZ= -17.5930 XXXY= -8.6667 XXXZ= 0.0000 YYYX= -8.2685 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.2071 XXZZ= -10.8667 YYZZ= -37.5909 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9097 N-N= 1.107618333259D+02 E-N=-8.771285501484D+02 KE= 2.750182447652D+02 Symmetry AG KE= 1.319716736667D+02 Symmetry BG KE= 6.010295117744D+00 Symmetry AU KE= 8.994785309429D+00 Symmetry BU KE= 1.280414906713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -24.713378 37.082556 2 (AG)--O -24.713378 37.083364 3 (AG)--O -10.274059 15.875715 4 (BU)--O -10.273141 15.890512 5 (AG)--O -1.225782 3.611746 6 (BU)--O -1.221557 3.669851 7 (AG)--O -0.774868 2.084001 8 (BU)--O -0.621521 2.161799 9 (BU)--O -0.548328 2.150495 10 (AG)--O -0.533206 2.406589 11 (AG)--O -0.480101 2.294381 12 (AU)--O -0.471606 2.478142 13 (BG)--O -0.444141 3.005148 14 (BU)--O -0.403995 3.065533 15 (AG)--O -0.368544 2.630042 16 (AU)--O -0.254039 2.019250 17 (BG)--V 0.019780 1.795830 18 (BU)--V 0.079211 2.201633 19 (BU)--V 0.130117 1.585387 20 (AG)--V 0.141908 1.420483 21 (AG)--V 0.259561 2.161948 22 (BU)--V 0.353786 1.993808 23 (AG)--V 0.511730 1.772310 24 (AU)--V 0.511747 1.930902 25 (AG)--V 0.556916 2.765633 26 (BU)--V 0.583655 2.694479 27 (BG)--V 0.600398 2.111057 28 (BU)--V 0.625538 2.051580 29 (BU)--V 0.822629 2.436320 30 (AG)--V 0.825656 2.333198 31 (AG)--V 0.955476 2.564363 32 (BU)--V 0.994822 2.640714 33 (BU)--V 1.110867 3.091124 34 (BG)--V 1.176680 4.166118 35 (AU)--V 1.213853 4.457569 36 (AG)--V 1.230592 3.417726 37 (AU)--V 1.323383 2.581501 38 (AG)--V 1.349760 3.916088 39 (BU)--V 1.379911 4.182925 40 (BG)--V 1.437032 2.846260 41 (AU)--V 1.506863 2.615372 42 (AG)--V 1.601715 3.200331 43 (BU)--V 1.745855 3.446326 44 (AG)--V 1.758974 3.239362 45 (BU)--V 1.782161 3.427855 46 (BG)--V 1.795912 2.806114 47 (AG)--V 1.829513 3.211232 48 (AU)--V 1.846698 2.830809 49 (BU)--V 1.924007 3.063200 50 (BU)--V 1.972857 3.839750 51 (AG)--V 2.001962 3.246288 52 (BG)--V 2.033497 3.185585 53 (AG)--V 2.095737 3.236300 54 (BU)--V 2.192528 3.370491 55 (AU)--V 2.312748 3.430057 56 (BG)--V 2.388988 3.484315 57 (BU)--V 2.435959 4.134164 58 (AG)--V 2.616734 4.539918 59 (BG)--V 2.640272 3.823846 60 (AU)--V 2.645614 3.788488 61 (AG)--V 2.784575 4.110769 62 (AG)--V 3.022061 5.370284 63 (BU)--V 3.025800 5.907370 64 (BU)--V 3.109158 4.909010 65 (BU)--V 3.366321 5.368552 66 (AG)--V 3.593307 5.335197 67 (AG)--V 4.094111 10.513385 68 (BU)--V 4.256524 11.426818 69 (AG)--V 4.367323 11.611164 70 (BU)--V 4.713763 10.271972 Total kinetic energy from orbitals= 2.750182447652D+02 Exact polarizability: 22.584 -3.527 30.293 0.000 0.000 11.248 Approx polarizability: 30.192 -6.320 50.270 0.000 0.000 15.181 ******************************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: HFC=CHF optimisation Storage needed: 15064 in NPA, 19861 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99872 -10.16424 2 C 1 S Val( 2S) 0.97435 -0.24465 3 C 1 S Ryd( 3S) 0.00279 1.03081 4 C 1 S Ryd( 4S) 0.00020 3.86240 5 C 1 px Val( 2p) 1.05218 -0.06776 6 C 1 px Ryd( 3p) 0.00307 0.83007 7 C 1 py Val( 2p) 0.75053 -0.05396 8 C 1 py Ryd( 3p) 0.00942 0.59282 9 C 1 pz Val( 2p) 1.07047 -0.14688 10 C 1 pz Ryd( 3p) 0.00201 0.55015 11 C 1 dxy Ryd( 3d) 0.00166 2.40040 12 C 1 dxz Ryd( 3d) 0.00054 1.89238 13 C 1 dyz Ryd( 3d) 0.00215 1.97815 14 C 1 dx2y2 Ryd( 3d) 0.00169 2.55645 15 C 1 dz2 Ryd( 3d) 0.00050 2.28334 16 H 2 S Val( 1S) 0.79454 0.04327 17 H 2 S Ryd( 2S) 0.00150 0.58683 18 H 2 px Ryd( 2p) 0.00046 2.99935 19 H 2 py Ryd( 2p) 0.00008 2.39079 20 H 2 pz Ryd( 2p) 0.00015 2.19599 21 C 3 S Cor( 1S) 1.99872 -10.16424 22 C 3 S Val( 2S) 0.97435 -0.24465 23 C 3 S Ryd( 3S) 0.00279 1.03081 24 C 3 S Ryd( 4S) 0.00020 3.86240 25 C 3 px Val( 2p) 1.05218 -0.06776 26 C 3 px Ryd( 3p) 0.00307 0.83007 27 C 3 py Val( 2p) 0.75053 -0.05396 28 C 3 py Ryd( 3p) 0.00942 0.59282 29 C 3 pz Val( 2p) 1.07047 -0.14688 30 C 3 pz Ryd( 3p) 0.00201 0.55015 31 C 3 dxy Ryd( 3d) 0.00166 2.40040 32 C 3 dxz Ryd( 3d) 0.00054 1.89238 33 C 3 dyz Ryd( 3d) 0.00215 1.97815 34 C 3 dx2y2 Ryd( 3d) 0.00169 2.55645 35 C 3 dz2 Ryd( 3d) 0.00050 2.28334 36 H 4 S Val( 1S) 0.79454 0.04327 37 H 4 S Ryd( 2S) 0.00150 0.58683 38 H 4 px Ryd( 2p) 0.00046 2.99935 39 H 4 py Ryd( 2p) 0.00008 2.39079 40 H 4 pz Ryd( 2p) 0.00015 2.19599 41 F 5 S Cor( 1S) 1.99995 -24.46699 42 F 5 S Val( 2S) 1.83763 -1.26134 43 F 5 S Ryd( 3S) 0.00058 2.23867 44 F 5 S Ryd( 4S) 0.00003 4.01398 45 F 5 px Val( 2p) 1.87949 -0.41195 46 F 5 px Ryd( 3p) 0.00073 1.37899 47 F 5 py Val( 2p) 1.68706 -0.41836 48 F 5 py Ryd( 3p) 0.00021 1.30881 49 F 5 pz Val( 2p) 1.92232 -0.40666 50 F 5 pz Ryd( 3p) 0.00084 1.23887 51 F 5 dxy Ryd( 3d) 0.00113 2.33507 52 F 5 dxz Ryd( 3d) 0.00037 1.87997 53 F 5 dyz Ryd( 3d) 0.00117 1.95986 54 F 5 dx2y2 Ryd( 3d) 0.00117 2.19840 55 F 5 dz2 Ryd( 3d) 0.00034 2.06441 56 F 6 S Cor( 1S) 1.99995 -24.46699 57 F 6 S Val( 2S) 1.83763 -1.26134 58 F 6 S Ryd( 3S) 0.00058 2.23867 59 F 6 S Ryd( 4S) 0.00003 4.01398 60 F 6 px Val( 2p) 1.87949 -0.41195 61 F 6 px Ryd( 3p) 0.00073 1.37899 62 F 6 py Val( 2p) 1.68706 -0.41836 63 F 6 py Ryd( 3p) 0.00021 1.30881 64 F 6 pz Val( 2p) 1.92232 -0.40666 65 F 6 pz Ryd( 3p) 0.00084 1.23887 66 F 6 dxy Ryd( 3d) 0.00113 2.33507 67 F 6 dxz Ryd( 3d) 0.00037 1.87997 68 F 6 dyz Ryd( 3d) 0.00117 1.95986 69 F 6 dx2y2 Ryd( 3d) 0.00117 2.19840 70 F 6 dz2 Ryd( 3d) 0.00034 2.06441 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.12973 1.99872 3.84754 0.02401 5.87027 H 2 0.20327 0.00000 0.79454 0.00219 0.79673 C 3 0.12973 1.99872 3.84754 0.02401 5.87027 H 4 0.20327 0.00000 0.79454 0.00219 0.79673 F 5 -0.33300 1.99995 7.32650 0.00655 9.33300 F 6 -0.33300 1.99995 7.32650 0.00655 9.33300 ======================================================================= * Total * 0.00000 7.99733 23.93717 0.06550 32.00000 Natural Population -------------------------------------------------------- Core 7.99733 ( 99.9666% of 8) Valence 23.93717 ( 99.7382% of 24) Natural Minimal Basis 31.93450 ( 99.7953% of 32) Natural Rydberg Basis 0.06550 ( 0.2047% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.87)3p( 0.01)3d( 0.01) H 2 1S( 0.79) C 3 [core]2S( 0.97)2p( 2.87)3p( 0.01)3d( 0.01) H 4 1S( 0.79) F 5 [core]2S( 1.84)2p( 5.49) F 6 [core]2S( 1.84)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 31.71751 0.28249 4 6 0 6 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 7.99736 ( 99.967% of 8) Valence Lewis 23.72014 ( 98.834% of 24) ================== ============================ Total Lewis 31.71751 ( 99.117% of 32) ----------------------------------------------------- Valence non-Lewis 0.24492 ( 0.765% of 32) Rydberg non-Lewis 0.03757 ( 0.117% of 32) ================== ============================ Total non-Lewis 0.28249 ( 0.883% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98608) BD ( 1) C 1 - H 2 ( 60.68%) 0.7790* C 1 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) 0.0002 -0.5875 -0.0268 -0.0004 0.8034 -0.0069 -0.0898 -0.0106 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0186 0.0090 ( 39.32%) 0.6271* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0045 -0.0227 0.0016 0.0000 2. (1.99793) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 41.77%)p 1.39( 58.19%)d 0.00( 0.04%) 0.0001 0.6461 -0.0142 0.0036 0.3992 0.0082 -0.6494 -0.0270 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0073 -0.0080 ( 50.00%) 0.7071* C 3 s( 41.77%)p 1.39( 58.19%)d 0.00( 0.04%) 0.0001 0.6461 -0.0142 0.0036 -0.3992 -0.0082 0.6494 0.0270 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0073 -0.0080 3. (1.99797) BD ( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0357 0.0000 0.0155 -0.0266 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0357 0.0000 -0.0155 0.0266 0.0000 0.0000 4. (1.99383) BD ( 1) C 1 - F 5 ( 27.54%) 0.5248* C 1 s( 23.73%)p 3.20( 76.01%)d 0.01( 0.26%) -0.0003 0.4858 -0.0337 -0.0109 0.4385 0.0248 0.7507 0.0606 0.0000 0.0000 0.0411 0.0000 0.0000 -0.0208 -0.0228 ( 72.46%) 0.8513* F 5 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 0.5332 -0.0144 0.0017 -0.4130 0.0036 -0.7375 0.0016 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0153 -0.0148 5. (1.98608) BD ( 1) C 3 - H 4 ( 60.68%) 0.7790* C 3 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) -0.0002 0.5875 0.0268 0.0004 0.8034 -0.0069 -0.0898 -0.0106 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0186 -0.0090 ( 39.32%) 0.6271* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0045 -0.0227 0.0016 0.0000 6. (1.99383) BD ( 1) C 3 - F 6 ( 27.54%) 0.5248* C 3 s( 23.73%)p 3.20( 76.01%)d 0.01( 0.26%) 0.0003 -0.4858 0.0337 0.0109 0.4385 0.0248 0.7507 0.0606 0.0000 0.0000 -0.0411 0.0000 0.0000 0.0208 0.0228 ( 72.46%) 0.8513* F 6 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 -0.5332 0.0144 -0.0017 -0.4130 0.0036 -0.7375 0.0016 0.0000 0.0000 -0.0225 0.0000 0.0000 0.0153 0.0148 7. (1.99873) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99873) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99995) CR ( 1) F 5 s(100.00%) 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 10. (1.99995) CR ( 1) F 6 s(100.00%) 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 11. (1.99224) LP ( 1) F 5 s( 71.29%)p 0.40( 28.71%)d 0.00( 0.00%) -0.0001 0.8443 0.0065 -0.0009 0.3133 -0.0021 0.4346 -0.0032 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0015 0.0024 12. (1.96621) LP ( 2) F 5 s( 0.27%)p99.99( 99.68%)d 0.20( 0.05%) 0.0000 0.0515 -0.0029 -0.0002 -0.8547 -0.0010 0.5160 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 0.0194 0.0002 13. (1.92375) LP ( 3) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0032 0.0000 -0.0136 -0.0234 0.0000 0.0000 14. (1.99224) LP ( 1) F 6 s( 71.29%)p 0.40( 28.71%)d 0.00( 0.00%) -0.0001 0.8443 0.0065 -0.0009 -0.3133 0.0021 -0.4346 0.0032 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0015 0.0024 15. (1.96621) LP ( 2) F 6 s( 0.27%)p99.99( 99.68%)d 0.20( 0.05%) 0.0000 0.0515 -0.0029 -0.0002 0.8547 0.0010 -0.5160 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 0.0194 0.0002 16. (1.92375) LP ( 3) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0032 0.0000 0.0136 0.0234 0.0000 0.0000 17. (0.00756) RY*( 1) C 1 s( 1.11%)p85.26( 94.73%)d 3.74( 4.16%) 0.0000 0.0243 0.1025 -0.0035 0.0103 -0.2514 0.0681 -0.9377 0.0000 0.0000 -0.0880 0.0000 0.0000 -0.1790 0.0424 18. (0.00331) RY*( 2) C 1 s( 19.08%)p 2.90( 55.40%)d 1.34( 25.53%) 0.0000 0.0168 0.4364 0.0092 0.0314 -0.7312 0.0005 0.1354 0.0000 0.0000 0.2492 0.0000 0.0000 0.4358 -0.0569 19. (0.00214) RY*( 3) C 1 s( 0.00%)p 1.00( 5.80%)d16.25( 94.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 -0.2405 0.0000 0.2949 0.9247 0.0000 0.0000 20. (0.00108) RY*( 4) C 1 s( 56.01%)p 0.39( 21.68%)d 0.40( 22.30%) 0.0000 0.0031 0.7422 -0.0964 0.0410 0.4602 0.0258 -0.0518 0.0000 0.0000 -0.3750 0.0000 0.0000 0.2709 0.0948 21. (0.00039) RY*( 5) C 1 s( 27.56%)p 0.38( 10.43%)d 2.25( 62.01%) 0.0000 -0.0022 0.3747 -0.3676 -0.0066 -0.2087 -0.0182 0.2457 0.0000 0.0000 -0.0436 0.0000 0.0000 -0.7806 -0.0940 22. (0.00020) RY*( 6) C 1 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.9648 0.0000 -0.0252 0.2585 0.0000 0.0000 23. (0.00016) RY*( 7) C 1 s( 40.11%)p 0.30( 11.85%)d 1.20( 48.04%) 0.0000 0.0096 -0.0200 0.6329 0.0097 -0.2961 0.0277 0.1730 0.0000 0.0000 -0.6698 0.0000 0.0000 -0.1492 0.0976 24. (0.00000) RY*( 8) C 1 s( 55.58%)p 0.10( 5.65%)d 0.70( 38.77%) 25. (0.00001) RY*( 9) C 1 s( 0.47%)p 1.46( 0.69%)d99.99( 98.83%) 26. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 1.04%)d95.12( 98.96%) 27. (0.00152) RY*( 1) H 2 s( 99.74%)p 0.00( 0.26%) -0.0036 0.9987 -0.0339 0.0379 0.0000 28. (0.00015) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 29. (0.00007) RY*( 3) H 2 s( 0.19%)p99.99( 99.81%) 30. (0.00003) RY*( 4) H 2 s( 0.12%)p99.99( 99.88%) 31. (0.00756) RY*( 1) C 3 s( 1.11%)p85.26( 94.73%)d 3.74( 4.16%) 0.0000 0.0243 0.1025 -0.0035 -0.0103 0.2514 -0.0681 0.9377 0.0000 0.0000 -0.0880 0.0000 0.0000 -0.1790 0.0424 32. (0.00331) RY*( 2) C 3 s( 19.08%)p 2.90( 55.40%)d 1.34( 25.53%) 0.0000 0.0168 0.4364 0.0092 -0.0314 0.7312 -0.0005 -0.1354 0.0000 0.0000 0.2492 0.0000 0.0000 0.4358 -0.0569 33. (0.00214) RY*( 3) C 3 s( 0.00%)p 1.00( 5.80%)d16.25( 94.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.2405 0.0000 0.2949 0.9247 0.0000 0.0000 34. (0.00108) RY*( 4) C 3 s( 56.01%)p 0.39( 21.68%)d 0.40( 22.30%) 0.0000 0.0031 0.7422 -0.0964 -0.0410 -0.4602 -0.0258 0.0518 0.0000 0.0000 -0.3750 0.0000 0.0000 0.2709 0.0948 35. (0.00039) RY*( 5) C 3 s( 27.56%)p 0.38( 10.43%)d 2.25( 62.01%) 0.0000 -0.0022 0.3747 -0.3676 0.0066 0.2087 0.0182 -0.2457 0.0000 0.0000 -0.0436 0.0000 0.0000 -0.7806 -0.0940 36. (0.00020) RY*( 6) C 3 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.9648 0.0000 0.0252 -0.2585 0.0000 0.0000 37. (0.00016) RY*( 7) C 3 s( 40.11%)p 0.30( 11.85%)d 1.20( 48.04%) 0.0000 0.0096 -0.0200 0.6329 -0.0097 0.2961 -0.0277 -0.1730 0.0000 0.0000 -0.6698 0.0000 0.0000 -0.1492 0.0976 38. (0.00000) RY*( 8) C 3 s( 55.58%)p 0.10( 5.65%)d 0.70( 38.77%) 39. (0.00001) RY*( 9) C 3 s( 0.47%)p 1.46( 0.69%)d99.99( 98.83%) 40. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 1.04%)d95.12( 98.96%) 41. (0.00152) RY*( 1) H 4 s( 99.74%)p 0.00( 0.26%) -0.0036 0.9987 0.0339 -0.0379 0.0000 42. (0.00015) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 43. (0.00007) RY*( 3) H 4 s( 0.19%)p99.99( 99.81%) 44. (0.00003) RY*( 4) H 4 s( 0.12%)p99.99( 99.88%) 45. (0.00095) RY*( 1) F 5 s( 0.47%)p99.99( 92.29%)d15.53( 7.25%) 0.0000 0.0002 0.0601 0.0325 -0.0055 -0.8616 0.0015 0.4247 0.0000 0.0000 -0.0999 0.0000 0.0000 -0.2486 -0.0263 46. (0.00093) RY*( 2) F 5 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.9342 0.0000 0.0885 0.3456 0.0000 0.0000 47. (0.00022) RY*( 3) F 5 s( 95.44%)p 0.02( 1.91%)d 0.03( 2.65%) 0.0000 0.0019 0.9489 0.2326 -0.0071 -0.0341 -0.0131 -0.1330 0.0000 0.0000 0.1100 0.0000 0.0000 0.0994 0.0671 48. (0.00001) RY*( 4) F 5 s( 1.85%)p53.05( 98.15%)d 0.00( 0.00%) 49. (0.00001) RY*( 5) F 5 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 50. (0.00001) RY*( 6) F 5 s( 1.12%)p 1.16( 1.30%)d87.17( 97.58%) 51. (0.00002) RY*( 7) F 5 s( 0.73%)p 8.80( 6.39%)d99.99( 92.88%) 52. (0.00001) RY*( 8) F 5 s( 0.42%)p 0.24( 0.10%)d99.99( 99.49%) 53. (0.00000) RY*( 9) F 5 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 54. (0.00000) RY*(10) F 5 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 55. (0.00095) RY*( 1) F 6 s( 0.47%)p99.99( 92.29%)d15.53( 7.25%) 0.0000 0.0002 0.0601 0.0325 0.0055 0.8616 -0.0015 -0.4247 0.0000 0.0000 -0.0999 0.0000 0.0000 -0.2486 -0.0263 56. (0.00093) RY*( 2) F 6 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.9342 0.0000 -0.0885 -0.3456 0.0000 0.0000 57. (0.00022) RY*( 3) F 6 s( 95.44%)p 0.02( 1.91%)d 0.03( 2.65%) 0.0000 0.0019 0.9489 0.2326 0.0071 0.0341 0.0131 0.1330 0.0000 0.0000 0.1100 0.0000 0.0000 0.0994 0.0671 58. (0.00001) RY*( 4) F 6 s( 1.85%)p53.05( 98.15%)d 0.00( 0.00%) 59. (0.00001) RY*( 5) F 6 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 60. (0.00001) RY*( 6) F 6 s( 1.12%)p 1.16( 1.30%)d87.17( 97.58%) 61. (0.00002) RY*( 7) F 6 s( 0.73%)p 8.80( 6.39%)d99.99( 92.88%) 62. (0.00001) RY*( 8) F 6 s( 0.42%)p 0.24( 0.10%)d99.99( 99.49%) 63. (0.00000) RY*( 9) F 6 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 64. (0.00000) RY*(10) F 6 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 65. (0.02303) BD*( 1) C 1 - H 2 ( 39.32%) 0.6271* C 1 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) -0.0002 0.5875 0.0268 0.0004 -0.8034 0.0069 0.0898 0.0106 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0186 -0.0090 ( 60.68%) -0.7790* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0045 0.0227 -0.0016 0.0000 66. (0.02288) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 41.77%)p 1.39( 58.19%)d 0.00( 0.04%) -0.0001 -0.6461 0.0142 -0.0036 -0.3992 -0.0082 0.6494 0.0270 0.0000 0.0000 0.0182 0.0000 0.0000 0.0073 0.0080 ( 50.00%) -0.7071* C 3 s( 41.77%)p 1.39( 58.19%)d 0.00( 0.04%) -0.0001 -0.6461 0.0142 -0.0036 0.3992 0.0082 -0.6494 -0.0270 0.0000 0.0000 0.0182 0.0000 0.0000 0.0073 0.0080 67. (0.14768) BD*( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0357 0.0000 0.0155 -0.0266 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0357 0.0000 -0.0155 0.0266 0.0000 0.0000 68. (0.01414) BD*( 1) C 1 - F 5 ( 72.46%) 0.8513* C 1 s( 23.73%)p 3.20( 76.01%)d 0.01( 0.26%) -0.0003 0.4858 -0.0337 -0.0109 0.4385 0.0248 0.7507 0.0606 0.0000 0.0000 0.0411 0.0000 0.0000 -0.0208 -0.0228 ( 27.54%) -0.5248* F 5 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 0.5332 -0.0144 0.0017 -0.4130 0.0036 -0.7375 0.0016 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0153 -0.0148 69. (0.02303) BD*( 1) C 3 - H 4 ( 39.32%) 0.6271* C 3 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) 0.0002 -0.5875 -0.0268 -0.0004 -0.8034 0.0069 0.0898 0.0106 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0186 0.0090 ( 60.68%) -0.7790* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0045 0.0227 -0.0016 0.0000 70. (0.01414) BD*( 1) C 3 - F 6 ( 72.46%) 0.8513* C 3 s( 23.73%)p 3.20( 76.01%)d 0.01( 0.26%) 0.0003 -0.4858 0.0337 0.0109 0.4385 0.0248 0.7507 0.0606 0.0000 0.0000 -0.0411 0.0000 0.0000 0.0208 0.0228 ( 27.54%) -0.5248* F 6 s( 28.45%)p 2.51( 71.45%)d 0.00( 0.10%) 0.0000 -0.5332 0.0144 -0.0017 -0.4130 0.0036 -0.7375 0.0016 0.0000 0.0000 -0.0225 0.0000 0.0000 0.0153 0.0148 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 - H 2 90.0 175.2 90.0 172.8 2.3 -- -- -- 2. BD ( 1) C 1 - C 3 90.0 300.0 90.0 301.1 1.0 90.0 121.1 1.0 3. BD ( 2) C 1 - C 3 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 3 - H 4 90.0 355.2 90.0 352.8 2.3 -- -- -- 11. LP ( 1) F 5 -- -- 90.0 54.2 -- -- -- -- 12. LP ( 2) F 5 -- -- 90.0 148.9 -- -- -- -- 13. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 6 -- -- 90.0 234.2 -- -- -- -- 15. LP ( 2) F 6 -- -- 90.0 328.9 -- -- -- -- 16. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 67. BD*( 2) C 1 - C 3 90.0 300.0 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 - H 2 / 31. RY*( 1) C 3 1.49 1.25 0.039 1. BD ( 1) C 1 - H 2 / 34. RY*( 4) C 3 0.60 1.99 0.031 1. BD ( 1) C 1 - H 2 / 45. RY*( 1) F 5 0.61 1.96 0.031 1. BD ( 1) C 1 - H 2 / 66. BD*( 1) C 1 - C 3 0.93 1.20 0.030 1. BD ( 1) C 1 - H 2 / 68. BD*( 1) C 1 - F 5 1.78 0.83 0.034 1. BD ( 1) C 1 - H 2 / 69. BD*( 1) C 3 - H 4 3.98 1.02 0.057 1. BD ( 1) C 1 - H 2 / 70. BD*( 1) C 3 - F 6 1.32 0.83 0.030 2. BD ( 1) C 1 - C 3 / 65. BD*( 1) C 1 - H 2 1.25 1.24 0.035 2. BD ( 1) C 1 - C 3 / 69. BD*( 1) C 3 - H 4 1.25 1.24 0.035 3. BD ( 2) C 1 - C 3 / 46. RY*( 2) F 5 0.87 1.62 0.034 3. BD ( 2) C 1 - C 3 / 56. RY*( 2) F 6 0.87 1.62 0.034 4. BD ( 1) C 1 - F 5 / 17. RY*( 1) C 1 0.57 1.68 0.028 4. BD ( 1) C 1 - F 5 / 70. BD*( 1) C 3 - F 6 2.55 1.26 0.051 5. BD ( 1) C 3 - H 4 / 17. RY*( 1) C 1 1.49 1.25 0.039 5. BD ( 1) C 3 - H 4 / 20. RY*( 4) C 1 0.60 1.99 0.031 5. BD ( 1) C 3 - H 4 / 55. RY*( 1) F 6 0.61 1.96 0.031 5. BD ( 1) C 3 - H 4 / 65. BD*( 1) C 1 - H 2 3.98 1.02 0.057 5. BD ( 1) C 3 - H 4 / 66. BD*( 1) C 1 - C 3 0.93 1.20 0.030 5. BD ( 1) C 3 - H 4 / 68. BD*( 1) C 1 - F 5 1.32 0.83 0.030 5. BD ( 1) C 3 - H 4 / 70. BD*( 1) C 3 - F 6 1.78 0.83 0.034 6. BD ( 1) C 3 - F 6 / 31. RY*( 1) C 3 0.57 1.68 0.028 6. BD ( 1) C 3 - F 6 / 68. BD*( 1) C 1 - F 5 2.55 1.26 0.051 7. CR ( 1) C 1 / 31. RY*( 1) C 3 1.09 10.85 0.097 7. CR ( 1) C 1 / 32. RY*( 2) C 3 1.21 11.41 0.105 7. CR ( 1) C 1 / 35. RY*( 5) C 3 0.57 12.82 0.076 7. CR ( 1) C 1 / 66. BD*( 1) C 1 - C 3 1.79 10.80 0.125 7. CR ( 1) C 1 / 68. BD*( 1) C 1 - F 5 3.13 10.43 0.162 7. CR ( 1) C 1 / 69. BD*( 1) C 3 - H 4 0.90 10.62 0.088 8. CR ( 1) C 3 / 17. RY*( 1) C 1 1.09 10.85 0.097 8. CR ( 1) C 3 / 18. RY*( 2) C 1 1.21 11.41 0.105 8. CR ( 1) C 3 / 21. RY*( 5) C 1 0.57 12.82 0.076 8. CR ( 1) C 3 / 65. BD*( 1) C 1 - H 2 0.90 10.62 0.088 8. CR ( 1) C 3 / 66. BD*( 1) C 1 - C 3 1.79 10.80 0.125 8. CR ( 1) C 3 / 70. BD*( 1) C 3 - F 6 3.13 10.43 0.162 9. CR ( 1) F 5 / 17. RY*( 1) C 1 1.75 25.15 0.188 10. CR ( 1) F 6 / 31. RY*( 1) C 3 1.75 25.15 0.188 11. LP ( 1) F 5 / 17. RY*( 1) C 1 4.41 1.72 0.078 11. LP ( 1) F 5 / 18. RY*( 2) C 1 1.02 2.28 0.043 11. LP ( 1) F 5 / 65. BD*( 1) C 1 - H 2 0.76 1.49 0.030 11. LP ( 1) F 5 / 66. BD*( 1) C 1 - C 3 0.63 1.67 0.029 12. LP ( 2) F 5 / 17. RY*( 1) C 1 0.74 1.10 0.026 12. LP ( 2) F 5 / 18. RY*( 2) C 1 1.06 1.65 0.038 12. LP ( 2) F 5 / 65. BD*( 1) C 1 - H 2 6.68 0.86 0.068 12. LP ( 2) F 5 / 66. BD*( 1) C 1 - C 3 6.55 1.05 0.074 12. LP ( 2) F 5 / 70. BD*( 1) C 3 - F 6 0.89 0.68 0.022 13. LP ( 3) F 5 / 19. RY*( 3) C 1 1.95 2.30 0.061 13. LP ( 3) F 5 / 22. RY*( 6) C 1 0.50 1.06 0.021 13. LP ( 3) F 5 / 67. BD*( 2) C 1 - C 3 22.19 0.42 0.088 14. LP ( 1) F 6 / 31. RY*( 1) C 3 4.41 1.72 0.078 14. LP ( 1) F 6 / 32. RY*( 2) C 3 1.02 2.28 0.043 14. LP ( 1) F 6 / 66. BD*( 1) C 1 - C 3 0.63 1.67 0.029 14. LP ( 1) F 6 / 69. BD*( 1) C 3 - H 4 0.76 1.49 0.030 15. LP ( 2) F 6 / 31. RY*( 1) C 3 0.74 1.10 0.026 15. LP ( 2) F 6 / 32. RY*( 2) C 3 1.06 1.65 0.038 15. LP ( 2) F 6 / 66. BD*( 1) C 1 - C 3 6.55 1.05 0.074 15. LP ( 2) F 6 / 68. BD*( 1) C 1 - F 5 0.89 0.68 0.022 15. LP ( 2) F 6 / 69. BD*( 1) C 3 - H 4 6.68 0.86 0.068 16. LP ( 3) F 6 / 33. RY*( 3) C 3 1.95 2.30 0.061 16. LP ( 3) F 6 / 36. RY*( 6) C 3 0.50 1.06 0.021 16. LP ( 3) F 6 / 67. BD*( 2) C 1 - C 3 22.19 0.42 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2F2) 1. BD ( 1) C 1 - H 2 1.98608 -0.56684 69(v),68(g),31(v),70(v) 66(g),45(v),34(v) 2. BD ( 1) C 1 - C 3 1.99793 -0.78922 65(g),69(g) 3. BD ( 2) C 1 - C 3 1.99797 -0.31401 46(v),56(v) 4. BD ( 1) C 1 - F 5 1.99383 -0.99354 70(v),17(g) 5. BD ( 1) C 3 - H 4 1.98608 -0.56684 65(v),70(g),17(v),68(v) 66(g),55(v),20(v) 6. BD ( 1) C 3 - F 6 1.99383 -0.99354 68(v),31(g) 7. CR ( 1) C 1 1.99873 -10.16459 68(g),66(g),32(v),31(v) 69(v),35(v) 8. CR ( 1) C 3 1.99873 -10.16459 70(g),66(g),18(v),17(v) 65(v),21(v) 9. CR ( 1) F 5 1.99995 -24.46747 17(v) 10. CR ( 1) F 6 1.99995 -24.46747 31(v) 11. LP ( 1) F 5 1.99224 -1.03588 17(v),18(v),65(v),66(v) 12. LP ( 2) F 5 1.96621 -0.41176 65(v),66(v),18(v),70(r) 17(v) 13. LP ( 3) F 5 1.92375 -0.40740 67(v),19(v),22(v) 14. LP ( 1) F 6 1.99224 -1.03588 31(v),32(v),69(v),66(v) 15. LP ( 2) F 6 1.96621 -0.41176 69(v),66(v),32(v),68(r) 31(v) 16. LP ( 3) F 6 1.92375 -0.40740 67(v),33(v),36(v) 17. RY*( 1) C 1 0.00756 0.68480 18. RY*( 2) C 1 0.00331 1.24139 19. RY*( 3) C 1 0.00214 1.88989 20. RY*( 4) C 1 0.00108 1.42328 21. RY*( 5) C 1 0.00039 2.65241 22. RY*( 6) C 1 0.00020 0.65746 23. RY*( 7) C 1 0.00016 2.70079 24. RY*( 8) C 1 0.00000 2.53597 25. RY*( 9) C 1 0.00001 2.28017 26. RY*( 10) C 1 0.00000 1.87566 27. RY*( 1) H 2 0.00152 0.58006 28. RY*( 2) H 2 0.00015 2.19599 29. RY*( 3) H 2 0.00007 2.41475 30. RY*( 4) H 2 0.00003 2.97474 31. RY*( 1) C 3 0.00756 0.68480 32. RY*( 2) C 3 0.00331 1.24139 33. RY*( 3) C 3 0.00214 1.88989 34. RY*( 4) C 3 0.00108 1.42328 35. RY*( 5) C 3 0.00039 2.65241 36. RY*( 6) C 3 0.00020 0.65746 37. RY*( 7) C 3 0.00016 2.70079 38. RY*( 8) C 3 0.00000 2.53597 39. RY*( 9) C 3 0.00001 2.28017 40. RY*( 10) C 3 0.00000 1.87566 41. RY*( 1) H 4 0.00152 0.58006 42. RY*( 2) H 4 0.00015 2.19599 43. RY*( 3) H 4 0.00007 2.41475 44. RY*( 4) H 4 0.00003 2.97474 45. RY*( 1) F 5 0.00095 1.39104 46. RY*( 2) F 5 0.00093 1.30766 47. RY*( 3) F 5 0.00022 2.13805 48. RY*( 4) F 5 0.00001 1.24980 49. RY*( 5) F 5 0.00001 4.14527 50. RY*( 6) F 5 0.00001 2.26168 51. RY*( 7) F 5 0.00002 2.26198 52. RY*( 8) F 5 0.00001 2.08926 53. RY*( 9) F 5 0.00000 1.87948 54. RY*( 10) F 5 0.00000 1.89231 55. RY*( 1) F 6 0.00095 1.39104 56. RY*( 2) F 6 0.00093 1.30766 57. RY*( 3) F 6 0.00022 2.13805 58. RY*( 4) F 6 0.00001 1.24980 59. RY*( 5) F 6 0.00001 4.14527 60. RY*( 6) F 6 0.00001 2.26168 61. RY*( 7) F 6 0.00002 2.26198 62. RY*( 8) F 6 0.00001 2.08926 63. RY*( 9) F 6 0.00000 1.87948 64. RY*( 10) F 6 0.00000 1.89231 65. BD*( 1) C 1 - H 2 0.02303 0.45102 66. BD*( 1) C 1 - C 3 0.02288 0.63531 67. BD*( 2) C 1 - C 3 0.14768 0.01560 68. BD*( 1) C 1 - F 5 0.01414 0.26620 69. BD*( 1) C 3 - H 4 0.02303 0.45102 70. BD*( 1) C 3 - F 6 0.01414 0.26620 ------------------------------- Total Lewis 31.71751 ( 99.1172%) Valence non-Lewis 0.24492 ( 0.7654%) Rydberg non-Lewis 0.03757 ( 0.1174%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.9832 -9.2759 -5.1671 0.0014 0.0014 0.0014 Low frequencies --- 314.7608 339.7824 556.6141 Diagonal vibrational polarizability: 3.3653795 5.2421065 2.9188669 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 BU AU AG Frequencies -- 314.7608 339.7824 556.6141 Red. masses -- 5.3292 8.3827 11.2905 Frc consts -- 0.3111 0.5702 2.0610 IR Inten -- 11.7001 5.3123 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.14 0.00 0.00 0.00 0.43 0.21 0.19 0.00 2 1 0.26 -0.52 0.00 0.00 0.00 0.47 0.22 0.37 0.00 3 6 0.30 -0.14 0.00 0.00 0.00 0.43 -0.21 -0.19 0.00 4 1 0.26 -0.52 0.00 0.00 0.00 0.47 -0.22 -0.37 0.00 5 9 -0.20 0.11 0.00 0.00 0.00 -0.30 0.01 0.49 0.00 6 9 -0.20 0.11 0.00 0.00 0.00 -0.30 -0.01 -0.49 0.00 4 5 6 BG AU AG Frequencies -- 808.4797 924.2310 1171.2220 Red. masses -- 1.9021 1.0927 5.3450 Frc consts -- 0.7325 0.5499 4.3199 IR Inten -- 0.0000 53.3452 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.20 0.00 0.00 -0.06 0.34 0.12 0.00 2 1 0.00 0.00 0.68 0.00 0.00 0.70 0.38 0.43 0.00 3 6 0.00 0.00 0.20 0.00 0.00 -0.06 -0.34 -0.12 0.00 4 1 0.00 0.00 -0.68 0.00 0.00 0.70 -0.38 -0.43 0.00 5 9 0.00 0.00 0.03 0.00 0.00 0.00 -0.14 -0.15 0.00 6 9 0.00 0.00 -0.03 0.00 0.00 0.00 0.14 0.15 0.00 7 8 9 BU AG BU Frequencies -- 1195.3607 1310.7359 1312.3543 Red. masses -- 4.8956 1.2190 1.3231 Frc consts -- 4.1215 1.2339 1.3426 IR Inten -- 262.1587 0.0000 29.0856 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.25 0.00 -0.09 0.02 0.00 0.01 -0.11 0.00 2 1 0.20 0.56 0.00 -0.04 0.70 0.00 0.09 0.69 0.00 3 6 0.17 0.25 0.00 0.09 -0.02 0.00 0.01 -0.11 0.00 4 1 0.20 0.56 0.00 0.04 -0.70 0.00 0.09 0.69 0.00 5 9 -0.12 -0.19 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 6 9 -0.12 -0.19 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 10 11 12 AG BU AG Frequencies -- 1777.1481 3230.2872 3237.3926 Red. masses -- 6.0063 1.0855 1.1052 Frc consts -- 11.1764 6.6735 6.8247 IR Inten -- 0.0000 14.5557 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.45 0.00 -0.06 0.01 0.00 -0.06 0.02 0.00 2 1 -0.32 -0.42 0.00 0.70 -0.07 0.00 0.70 -0.07 0.00 3 6 0.13 -0.45 0.00 -0.06 0.01 0.00 0.06 -0.02 0.00 4 1 0.32 0.42 0.00 0.70 -0.07 0.00 -0.70 0.07 0.00 5 9 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 9 0.01 0.05 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 64.01246 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.30451 452.18534 483.48985 X 0.13312 0.99110 0.00000 Y 0.99110 -0.13312 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.76682 0.19154 0.17914 Rotational constants (GHZ): 57.65115 3.99115 3.73274 Zero-point vibrational energy 96768.1 (Joules/Mol) 23.12814 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 452.87 488.87 800.84 1163.22 1329.76 (Kelvin) 1685.13 1719.86 1885.85 1888.18 2556.92 4647.66 4657.88 Zero-point correction= 0.036857 (Hartree/Particle) Thermal correction to Energy= 0.040834 Thermal correction to Enthalpy= 0.041778 Thermal correction to Gibbs Free Energy= 0.011367 Sum of electronic and zero-point Energies= -277.007437 Sum of electronic and thermal Energies= -277.003460 Sum of electronic and thermal Enthalpies= -277.002516 Sum of electronic and thermal Free Energies= -277.032927 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.624 12.178 64.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 22.064 Vibrational 23.846 6.216 3.553 Vibration 1 0.702 1.645 1.337 Vibration 2 0.720 1.596 1.213 Vibration 3 0.912 1.125 0.531 Q Log10(Q) Ln(Q) Total Bot 0.590743D-05 -5.228602 -12.039300 Total V=0 0.530178D+12 11.724422 26.996479 Vib (Bot) 0.198187D-16 -16.702925 -38.459907 Vib (Bot) 1 0.599082D+00 -0.222514 -0.512357 Vib (Bot) 2 0.546557D+00 -0.262364 -0.604116 Vib (Bot) 3 0.280148D+00 -0.552612 -1.272436 Vib (V=0) 0.177868D+01 0.250098 0.575872 Vib (V=0) 1 0.128032D+01 0.107319 0.247110 Vib (V=0) 2 0.124076D+01 0.093688 0.215724 Vib (V=0) 3 0.107313D+01 0.030654 0.070584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201304D+08 7.303852 16.817741 Rotational 0.148072D+05 4.170472 9.602866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442295 -0.000361822 0.000000000 2 1 -0.000031489 0.000071025 0.000000000 3 6 -0.000442295 0.000361822 0.000000000 4 1 0.000031489 -0.000071025 0.000000000 5 9 -0.000325765 0.000076828 0.000000000 6 9 0.000325765 -0.000076828 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442295 RMS 0.000222261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000324336 RMS 0.000143380 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36767 R2 0.00331 0.64518 R3 0.01259 0.02990 0.43560 R4 0.00007 0.00331 0.00071 0.36767 R5 0.00071 0.02990 0.01485 0.01259 0.43560 A1 0.00744 0.00043 -0.04401 0.00304 -0.00709 A2 0.00156 -0.01724 0.01021 -0.00015 -0.00268 A3 -0.00900 0.01681 0.03380 -0.00289 0.00978 A4 0.00304 0.00043 -0.00709 0.00744 -0.04401 A5 -0.00289 0.01681 0.00978 -0.00900 0.03380 A6 -0.00015 -0.01724 -0.00268 0.00156 0.01021 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08174 A2 -0.03262 0.10685 A3 -0.04912 -0.07423 0.12335 A4 0.01709 0.00139 -0.01849 0.08174 A5 -0.01849 -0.00433 0.02282 -0.04912 0.12335 A6 0.00139 0.00294 -0.00433 -0.03262 -0.07423 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.10685 D1 0.00000 0.02799 D2 0.00000 0.00315 0.02518 D3 0.00000 0.00315 -0.00905 0.02518 D4 0.00000 -0.02170 0.01298 0.01298 0.04766 ITU= 0 Eigenvalues --- 0.02641 0.03423 0.06537 0.09039 0.12589 Eigenvalues --- 0.17195 0.20873 0.36601 0.36881 0.42909 Eigenvalues --- 0.45686 0.65787 Angle between quadratic step and forces= 26.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034176 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.74D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 -0.00008 0.00000 -0.00029 -0.00029 2.04804 R2 2.50663 0.00015 0.00000 0.00020 0.00020 2.50684 R3 2.54413 0.00032 0.00000 0.00087 0.00087 2.54501 R4 2.04834 -0.00008 0.00000 -0.00029 -0.00029 2.04804 R5 2.54413 0.00032 0.00000 0.00087 0.00087 2.54501 A1 2.17959 0.00007 0.00000 0.00067 0.00067 2.18026 A2 2.00219 0.00007 0.00000 0.00021 0.00021 2.00241 A3 2.10140 -0.00015 0.00000 -0.00089 -0.00089 2.10052 A4 2.17959 0.00007 0.00000 0.00067 0.00067 2.18026 A5 2.10140 -0.00015 0.00000 -0.00089 -0.00089 2.10052 A6 2.00219 0.00007 0.00000 0.00021 0.00021 2.00241 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-5.152312D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3265 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3463 -DE/DX = 0.0003 ! ! R4 R(3,4) 1.0839 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.3463 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 124.8811 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 114.7173 -DE/DX = 0.0001 ! ! A3 A(3,1,5) 120.4016 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 124.8811 -DE/DX = 0.0001 ! ! A5 A(1,3,6) 120.4016 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 114.7173 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 0.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RB3LYP|6-31G(d,p)|C2H2F2|MEA15|15- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||HFC=CHF optimisation||0,1|C,-2.5219675746,0.3940640042,0 .|H,-2.0437187395,-0.5786589773,0.|C,-1.8801574554,1.5549070958,0.|H,- 2.3584062905,2.5276300773,0.|F,-3.8678255628,0.3596635771,0.|F,-0.5342 994672,1.5893075229,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-277.04 42943|RMSD=2.165e-010|RMSF=2.223e-004|ZeroPoint=0.036857|Thermal=0.040 8338|Dipole=0.,0.,0.|DipoleDeriv=1.0038399,0.3153936,0.,-0.0797915,0.2 332298,0.,0.,0.,-0.0337923,0.0067815,0.0163083,0.,0.0537034,-0.0059093 ,0.,0.,0.,0.1709559,1.0038399,0.3153936,0.,-0.0797915,0.2332298,0.,0., 0.,-0.0337923,0.0067815,0.0163083,0.,0.0537034,-0.0059093,0.,0.,0.,0.1 709559,-1.0106214,-0.3317018,0.,0.0260881,-0.2273205,0.,0.,0.,-0.13716 36,-1.0106214,-0.3317018,0.,0.0260881,-0.2273205,0.,0.,0.,-0.1371636|P olar=25.1303142,5.058397,27.7464516,0.,0.,11.2475707|PG=C02H [SGH(C2H2 F2)]|NImag=0||0.67811255,0.10409757,0.88734057,0.,0.,0.10417434,-0.099 72303,0.10410342,0.,0.11805876,0.10780365,-0.30558836,0.,-0.11985885,0 .31015312,0.,0.,-0.03554800,0.,0.,0.02111753,-0.19759184,-0.18197979,0 .,0.01162188,0.01497910,0.,0.67811255,-0.18197979,-0.50128750,0.,-0.01 286594,-0.01470794,0.,0.10409757,0.88734057,0.,0.,-0.04300129,0.,0.,0. 00683464,0.,0.,0.10417434,0.01162188,-0.01286594,0.,-0.00209037,-0.002 54853,0.,-0.09972303,0.10410342,0.,0.11805876,0.01497910,-0.01470794,0 .,-0.00254853,-0.00209484,0.,0.10780365,-0.30558836,0.,-0.11985885,0.3 1015312,0.,0.,0.00683464,0.,0.,0.00893421,0.,0.,-0.03554800,0.,0.,0.02 111753,-0.35837982,-0.01012679,0.,-0.03006767,-0.00063761,0.,-0.034039 74,-0.00322846,0.,0.00220043,0.00026224,0.,0.43487856,-0.00477220,-0.0 7717859,0.,0.02941610,0.01019587,0.,-0.04012833,0.01142182,0.,0.001753 81,0.00204216,0.,0.01886215,0.05909244,0.,0.,-0.03232318,0.,0.,0.00398 127,0.,0.,-0.00013651,0.,0.,-0.00531964,0.,0.,0.02038146,-0.03403974,- 0.00322846,0.,0.00220043,0.00026224,0.,-0.35837982,-0.01012679,0.,-0.0 3006767,-0.00063761,0.,-0.01459176,-0.00513154,0.,0.43487856,-0.040128 33,0.01142182,0.,0.00175381,0.00204216,0.,-0.00477220,-0.07717859,0.,0 .02941610,0.01019587,0.,-0.00513154,-0.00557370,0.,0.01886215,0.059092 44,0.,0.,-0.00013651,0.,0.,-0.00531964,0.,0.,-0.03232318,0.,0.,0.00398 127,0.,0.,0.01341660,0.,0.,0.02038146||-0.00044230,0.00036182,0.,0.000 03149,-0.00007103,0.,0.00044230,-0.00036182,0.,-0.00003149,0.00007103, 0.,0.00032576,-0.00007683,0.,-0.00032576,0.00007683,0.|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 15 11:34:23 2016.