Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_cis_HFC=CHF_optf_pop.c hk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.66254 0.32508 0. H -2.12937 -0.60263 0. C -1.98726 1.50005 0. H -0.91726 1.50005 0. F -4.01254 0.32508 0. F -2.65995 2.67052 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) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,6) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,6) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,6) 0.0 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 -2.662539 0.325077 0.000000 2 1 0 -2.129375 -0.602628 0.000000 3 6 0 -1.987264 1.500055 0.000000 4 1 0 -0.917264 1.500055 0.000000 5 9 0 -4.012539 0.325077 0.000000 6 9 0 -2.659948 2.670524 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 2.103938 2.427032 1.070000 0.000000 5 F 1.350000 2.099272 2.341433 3.310785 0.000000 6 F 2.345448 3.315875 1.350000 2.099272 2.707512 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group CS[SG(C2H2F2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899213 -0.110577 0.000000 2 1 0 -1.948314 0.099864 0.000000 3 6 0 0.000000 0.903319 0.000000 4 1 0 -0.340295 1.917764 0.000000 5 9 0 -0.469868 -1.390484 0.000000 6 9 0 1.323633 0.637809 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9379813 6.0435542 4.6377656 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.1910164615 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.33D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4768016. 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) = -277.041300381 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.71146 -24.71103 -10.27534 -10.27460 -1.22524 Alpha occ. eigenvalues -- -1.21184 -0.77242 -0.61635 -0.55076 -0.52586 Alpha occ. eigenvalues -- -0.48281 -0.46822 -0.43787 -0.40061 -0.36743 Alpha occ. eigenvalues -- -0.25066 Alpha virt. eigenvalues -- 0.01424 0.08388 0.11858 0.13875 0.25631 Alpha virt. eigenvalues -- 0.37864 0.48629 0.51482 0.54949 0.59014 Alpha virt. eigenvalues -- 0.60090 0.62485 0.77697 0.83767 0.93667 Alpha virt. eigenvalues -- 1.03316 1.08795 1.16750 1.24003 1.24808 Alpha virt. eigenvalues -- 1.30990 1.33584 1.38280 1.42154 1.51532 Alpha virt. eigenvalues -- 1.58914 1.72670 1.76962 1.77010 1.79980 Alpha virt. eigenvalues -- 1.82491 1.84815 1.87144 2.00539 2.02536 Alpha virt. eigenvalues -- 2.04454 2.12881 2.19921 2.28051 2.42828 Alpha virt. eigenvalues -- 2.43566 2.57509 2.67209 2.67249 2.73183 Alpha virt. eigenvalues -- 2.95901 3.03494 3.19036 3.26399 3.63189 Alpha virt. eigenvalues -- 3.99277 4.17163 4.39790 5.02313 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.71146 -24.71103 -10.27534 -10.27460 -1.22524 1 1 C 1S 0.00001 -0.00001 0.71435 -0.68951 -0.04954 2 2S 0.00017 0.00022 0.03444 -0.03394 0.08898 3 2PX 0.00001 0.00022 0.00010 -0.00040 0.03577 4 2PY -0.00004 -0.00064 -0.00119 0.00085 -0.06132 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00044 -0.00023 -0.00455 0.01083 0.03365 7 3PX -0.00018 -0.00004 0.00063 0.00054 -0.00041 8 3PY -0.00034 0.00079 -0.00040 0.00338 -0.00039 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00011 0.00010 -0.00676 0.00593 -0.00455 11 4YY -0.00005 0.00047 -0.00620 0.00558 0.01191 12 4ZZ 0.00003 -0.00004 -0.00705 0.00657 -0.00905 13 4XY -0.00004 -0.00016 -0.00014 0.00020 -0.00569 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 -0.00002 -0.00032 0.00019 0.01083 17 2S -0.00007 -0.00009 0.00162 -0.00175 -0.00192 18 3PX 0.00002 -0.00007 0.00004 0.00017 0.00253 19 3PY 0.00000 0.00000 0.00013 -0.00016 -0.00173 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S -0.00001 0.00001 0.68917 0.71467 -0.05028 22 2S 0.00022 0.00017 0.03320 0.03515 0.09032 23 2PX 0.00067 0.00004 0.00116 0.00094 0.06664 24 2PY -0.00014 -0.00001 0.00006 -0.00029 -0.02795 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00023 -0.00044 -0.00417 -0.01097 0.03402 27 3PX -0.00079 0.00031 0.00038 0.00332 0.00008 28 3PY -0.00006 0.00023 -0.00063 0.00093 0.00086 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00050 -0.00004 -0.00597 -0.00575 0.01315 31 4YY 0.00007 -0.00012 -0.00657 -0.00621 -0.00578 32 4ZZ -0.00004 0.00003 -0.00681 -0.00682 -0.00919 33 4XY -0.00011 -0.00003 -0.00005 -0.00014 -0.00324 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 -0.00002 0.00004 -0.00030 -0.00020 0.01100 37 2S -0.00009 -0.00007 0.00157 0.00180 -0.00214 38 3PX -0.00001 0.00000 -0.00011 -0.00018 0.00208 39 3PY 0.00007 -0.00002 -0.00006 0.00014 -0.00235 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S -0.00353 0.99299 0.00000 -0.00008 -0.15333 42 2S 0.00009 0.01963 0.00030 -0.00078 0.34458 43 2PX 0.00001 -0.00026 -0.00005 0.00005 -0.02067 44 2PY 0.00002 0.00074 0.00008 -0.00011 0.06664 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00059 0.01521 -0.00091 0.00241 0.31463 47 3PX 0.00001 0.00011 0.00046 -0.00057 -0.00879 48 3PY -0.00006 -0.00041 -0.00114 0.00138 0.03281 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00016 -0.00802 0.00018 -0.00049 0.00708 51 4YY 0.00017 -0.00843 -0.00047 0.00031 0.01831 52 4ZZ 0.00019 -0.00798 0.00034 -0.00074 0.00504 53 4XY 0.00000 0.00017 0.00036 -0.00033 -0.00419 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 0.99299 0.00360 0.00000 0.00008 -0.15621 57 2S 0.01962 0.00023 0.00028 0.00080 0.35102 58 2PX -0.00076 -0.00003 -0.00008 -0.00012 -0.06990 59 2PY 0.00016 -0.00002 0.00004 0.00004 0.01244 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.01522 -0.00047 -0.00086 -0.00247 0.32082 62 3PX 0.00042 0.00006 0.00115 0.00148 -0.03429 63 3PY -0.00006 -0.00001 -0.00030 -0.00041 0.00475 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX -0.00846 0.00011 -0.00052 -0.00039 0.01936 66 4YY -0.00799 0.00010 0.00023 0.00057 0.00641 67 4ZZ -0.00798 0.00013 0.00032 0.00075 0.00512 68 4XY 0.00011 0.00000 0.00025 0.00021 -0.00250 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 O O O O O Eigenvalues -- -1.21184 -0.77242 -0.61635 -0.55076 -0.52586 1 1 C 1S -0.04000 -0.14940 -0.10679 0.00504 -0.00421 2 2S 0.07215 0.30645 0.22774 -0.00486 0.00250 3 2PX 0.01533 0.05760 -0.11249 0.25770 0.16455 4 2PY -0.07842 0.13339 -0.10168 -0.11965 0.25710 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01411 0.19901 0.19030 -0.02703 -0.00696 7 3PX -0.02349 -0.00710 -0.06209 0.07850 0.06354 8 3PY 0.00462 0.03451 0.01249 -0.02479 0.06442 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01120 -0.00093 -0.00564 0.00042 0.00314 11 4YY 0.01150 -0.00619 -0.00346 0.00367 -0.01451 12 4ZZ -0.00769 -0.01464 -0.01115 -0.00117 0.00174 13 4XY -0.01102 0.01018 -0.00904 -0.00519 0.00863 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 0.00919 0.09593 0.13650 -0.14253 -0.05635 17 2S -0.00966 0.01870 0.05089 -0.09373 -0.03000 18 3PX 0.00313 0.00959 0.00943 -0.00655 -0.00083 19 3PY -0.00215 -0.00028 -0.00465 -0.00063 0.00578 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.03901 -0.14946 0.10671 0.00528 -0.00457 22 2S -0.07034 0.30657 -0.22751 -0.00546 0.00319 23 2PX -0.07864 -0.12560 -0.08756 0.14971 -0.23715 24 2PY 0.00476 -0.07314 -0.12310 -0.24149 -0.19221 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.01331 0.19926 -0.18988 -0.02691 -0.00613 27 3PX 0.00749 -0.03517 0.01999 0.03414 -0.05531 28 3PY -0.02263 0.00270 -0.05959 -0.07541 -0.07134 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.01325 -0.00819 0.00155 0.00470 -0.01633 31 4YY 0.01309 0.00106 0.00753 -0.00062 0.00493 32 4ZZ 0.00752 -0.01465 0.01117 -0.00115 0.00174 33 4XY 0.00741 0.00910 0.00847 -0.00443 0.00583 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 -0.00896 0.09617 -0.13565 -0.14292 -0.05383 37 2S 0.00952 0.01879 -0.05057 -0.09389 -0.02755 38 3PX -0.00248 0.00147 -0.00578 -0.00020 -0.00586 39 3PY 0.00278 -0.00950 0.00873 0.00659 -0.00001 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S -0.16058 0.05056 0.05086 0.03043 -0.02883 42 2S 0.35851 -0.11457 -0.10888 -0.05252 0.03789 43 2PX -0.02392 -0.01384 -0.13569 0.07986 0.28155 44 2PY 0.06420 0.10259 0.23123 0.27959 -0.20086 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.34290 -0.14581 -0.17268 -0.13592 0.14971 47 3PX -0.01211 -0.00886 -0.07862 0.05649 0.17746 48 3PY 0.03371 0.06516 0.14077 0.16719 -0.11079 49 3PZ 0.00000 0.00000 0.00000 0.00000 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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 0.62844 62 3PX 0.00000 0.23965 63 3PY 0.00000 0.00000 0.39736 64 3PZ 0.00000 0.00000 0.00000 0.42181 65 4XX 0.00216 0.00000 0.00000 0.00000 0.00412 66 4YY 0.00226 0.00000 0.00000 0.00000 0.00030 67 4ZZ 0.00275 0.00000 0.00000 0.00000 0.00030 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 0.00071 67 4ZZ 0.00017 0.00048 68 4XY 0.00000 0.00000 0.00104 69 4XZ 0.00000 0.00000 0.00000 0.00121 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70942 3 2PX 0.76650 4 2PY 0.57537 5 2PZ 0.63822 6 3S 0.45200 7 3PX 0.19060 8 3PY 0.06784 9 3PZ 0.43573 10 4XX 0.00049 11 4YY 0.00681 12 4ZZ -0.02583 13 4XY 0.02106 14 4XZ 0.00241 15 4YZ 0.01497 16 2 H 1S 0.53919 17 2S 0.33318 18 3PX 0.00851 19 3PY 0.00178 20 3PZ 0.00345 21 3 C 1S 1.99170 22 2S 0.70911 23 2PX 0.56069 24 2PY 0.78169 25 2PZ 0.63812 26 3S 0.45171 27 3PX 0.06308 28 3PY 0.19574 29 3PZ 0.43542 30 4XX 0.00729 31 4YY -0.00036 32 4ZZ -0.02583 33 4XY 0.02142 34 4XZ 0.01462 35 4YZ 0.00278 36 4 H 1S 0.53934 37 2S 0.33377 38 3PX 0.00228 39 3PY 0.00801 40 3PZ 0.00345 41 5 F 1S 1.99322 42 2S 0.95045 43 2PX 1.17324 44 2PY 0.95328 45 2PZ 1.17966 46 3S 0.96820 47 3PX 0.69957 48 3PY 0.57067 49 3PZ 0.72104 50 4XX 0.00940 51 4YY 0.03111 52 4ZZ 0.00713 53 4XY 0.00477 54 4XZ 0.00045 55 4YZ 0.00435 56 6 F 1S 1.99322 57 2S 0.95054 58 2PX 0.93451 59 2PY 1.19184 60 2PZ 1.17963 61 3S 0.96809 62 3PX 0.55860 63 3PY 0.71152 64 3PZ 0.72090 65 4XX 0.03301 66 4YY 0.00796 67 4ZZ 0.00714 68 4XY 0.00431 69 4XZ 0.00462 70 4YZ 0.00018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785221 0.363731 0.516890 -0.065712 0.289242 -0.042083 2 H 0.363731 0.610829 -0.065403 0.004961 -0.029847 0.001837 3 C 0.516890 -0.065403 4.784600 0.363254 -0.042284 0.290096 4 H -0.065712 0.004961 0.363254 0.612448 0.001883 -0.029991 5 F 0.289242 -0.029847 -0.042284 0.001883 9.047143 0.000391 6 F -0.042083 0.001837 0.290096 -0.029991 0.000391 9.045829 Mulliken charges: 1 1 C 0.152710 2 H 0.113892 3 C 0.152848 4 H 0.113157 5 F -0.266527 6 F -0.266080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266602 3 C 0.266005 5 F -0.266527 6 F -0.266080 Electronic spatial extent (au): = 247.2599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7156 Y= 1.5109 Z= 0.0000 Tot= 2.2860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1231 YY= -20.4630 ZZ= -21.8666 XY= -1.2414 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6945 YY= 0.3545 ZZ= -1.0490 XY= -1.2414 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8762 YYY= -0.0666 ZZZ= 0.0000 XYY= 2.0415 XXY= -2.5507 XXZ= 0.0000 XZZ= 3.0169 YZZ= -2.6597 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.6806 YYYY= -115.0209 ZZZZ= -17.7902 XXXY= -22.4891 XXXZ= 0.0000 YYYX= -23.7274 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.6974 XXZZ= -22.1565 YYZZ= -23.7057 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4496 N-N= 1.131910164615D+02 E-N=-8.819939984398D+02 KE= 2.749438759229D+02 Symmetry A' KE= 2.599877188871D+02 Symmetry A" KE= 1.495615703575D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.711462 37.083163 2 O -24.711034 37.083179 3 O -10.275343 15.877907 4 O -10.274602 15.890447 5 O -1.225237 3.571173 6 O -1.211843 3.730356 7 O -0.772417 1.966834 8 O -0.616349 2.330381 9 O -0.550763 1.938070 10 O -0.525859 2.437824 11 O -0.482813 2.261217 12 O -0.468222 2.492151 13 O -0.437868 3.019304 14 O -0.400611 3.107355 15 O -0.367426 2.715954 16 O -0.250663 1.966623 17 V 0.014241 1.816418 18 V 0.083884 2.455961 19 V 0.118577 1.099306 20 V 0.138748 1.655846 21 V 0.256315 2.047155 22 V 0.378642 2.340007 23 V 0.486292 2.213479 24 V 0.514822 1.948039 25 V 0.549493 1.761237 26 V 0.590143 2.794575 27 V 0.600895 2.106267 28 V 0.624851 2.115010 29 V 0.776971 2.548583 30 V 0.837674 2.348145 31 V 0.936674 2.756624 32 V 1.033165 2.131980 33 V 1.087950 3.181984 34 V 1.167504 4.290208 35 V 1.240026 4.440616 36 V 1.248084 3.343361 37 V 1.309903 2.464198 38 V 1.335843 4.035924 39 V 1.382801 4.387047 40 V 1.421544 2.766397 41 V 1.515320 2.672604 42 V 1.589138 3.507164 43 V 1.726701 3.115706 44 V 1.769620 3.328032 45 V 1.770098 3.345841 46 V 1.799798 2.798845 47 V 1.824913 3.146571 48 V 1.848151 2.825656 49 V 1.871436 3.224559 50 V 2.005386 3.498720 51 V 2.025359 3.199653 52 V 2.044536 3.190474 53 V 2.128807 3.336735 54 V 2.199209 3.408756 55 V 2.280506 3.452408 56 V 2.428279 4.067652 57 V 2.435658 3.463924 58 V 2.575088 3.795505 59 V 2.672087 3.794056 60 V 2.672494 4.824001 61 V 2.731828 4.086566 62 V 2.959013 5.519552 63 V 3.034942 5.418515 64 V 3.190355 5.144249 65 V 3.263989 5.002146 66 V 3.631888 5.649958 67 V 3.992771 11.255536 68 V 4.171632 10.158844 69 V 4.397904 10.584198 70 V 5.023130 12.102646 Total kinetic energy from orbitals= 2.749438759229D+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: Title Card Required 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) 1.99880 -10.17044 2 C 1 S Val( 2S) 0.97672 -0.25325 3 C 1 S Ryd( 3S) 0.00203 1.04044 4 C 1 S Ryd( 4S) 0.00021 3.85932 5 C 1 px Val( 2p) 1.11879 -0.06885 6 C 1 px Ryd( 3p) 0.00447 0.79826 7 C 1 py Val( 2p) 0.68145 -0.05697 8 C 1 py Ryd( 3p) 0.00815 0.62273 9 C 1 pz Val( 2p) 1.07445 -0.14882 10 C 1 pz Ryd( 3p) 0.00226 0.55240 11 C 1 dxy Ryd( 3d) 0.00164 2.43008 12 C 1 dxz Ryd( 3d) 0.00036 1.88925 13 C 1 dyz Ryd( 3d) 0.00223 1.96698 14 C 1 dx2y2 Ryd( 3d) 0.00170 2.50145 15 C 1 dz2 Ryd( 3d) 0.00048 2.28279 16 H 2 S Val( 1S) 0.79818 0.04645 17 H 2 S Ryd( 2S) 0.00110 0.57489 18 H 2 px Ryd( 2p) 0.00046 2.99249 19 H 2 py Ryd( 2p) 0.00008 2.41381 20 H 2 pz Ryd( 2p) 0.00020 2.19557 21 C 3 S Cor( 1S) 1.99879 -10.17050 22 C 3 S Val( 2S) 0.97582 -0.25296 23 C 3 S Ryd( 3S) 0.00204 1.04300 24 C 3 S Ryd( 4S) 0.00021 3.85629 25 C 3 px Val( 2p) 0.66084 -0.05418 26 C 3 px Ryd( 3p) 0.00816 0.65130 27 C 3 py Val( 2p) 1.14005 -0.07162 28 C 3 py Ryd( 3p) 0.00449 0.76880 29 C 3 pz Val( 2p) 1.07413 -0.14875 30 C 3 pz Ryd( 3p) 0.00226 0.55246 31 C 3 dxy Ryd( 3d) 0.00167 2.47858 32 C 3 dxz Ryd( 3d) 0.00220 1.96783 33 C 3 dyz Ryd( 3d) 0.00039 1.88813 34 C 3 dx2y2 Ryd( 3d) 0.00165 2.45239 35 C 3 dz2 Ryd( 3d) 0.00048 2.28260 36 H 4 S Val( 1S) 0.79874 0.04633 37 H 4 S Ryd( 2S) 0.00111 0.57598 38 H 4 px Ryd( 2p) 0.00010 2.45866 39 H 4 py Ryd( 2p) 0.00043 2.94812 40 H 4 pz Ryd( 2p) 0.00020 2.19579 41 F 5 S Cor( 1S) 1.99995 -24.46400 42 F 5 S Val( 2S) 1.83873 -1.25876 43 F 5 S Ryd( 3S) 0.00053 2.40504 44 F 5 S Ryd( 4S) 0.00002 3.92147 45 F 5 px Val( 2p) 1.92300 -0.40518 46 F 5 px Ryd( 3p) 0.00094 1.38617 47 F 5 py Val( 2p) 1.63986 -0.41612 48 F 5 py Ryd( 3p) 0.00014 1.29414 49 F 5 pz Val( 2p) 1.91819 -0.40248 50 F 5 pz Ryd( 3p) 0.00103 1.24340 51 F 5 dxy Ryd( 3d) 0.00115 2.21024 52 F 5 dxz Ryd( 3d) 0.00018 1.85848 53 F 5 dyz Ryd( 3d) 0.00135 1.98717 54 F 5 dx2y2 Ryd( 3d) 0.00115 2.31421 55 F 5 dz2 Ryd( 3d) 0.00034 2.07110 56 F 6 S Cor( 1S) 1.99995 -24.46444 57 F 6 S Val( 2S) 1.83867 -1.25899 58 F 6 S Ryd( 3S) 0.00053 2.41260 59 F 6 S Ryd( 4S) 0.00002 3.92302 60 F 6 px Val( 2p) 1.61531 -0.41715 61 F 6 px Ryd( 3p) 0.00008 1.28817 62 F 6 py Val( 2p) 1.94717 -0.40471 63 F 6 py Ryd( 3p) 0.00100 1.39186 64 F 6 pz Val( 2p) 1.91803 -0.40275 65 F 6 pz Ryd( 3p) 0.00103 1.24344 66 F 6 dxy Ryd( 3d) 0.00116 2.14079 67 F 6 dxz Ryd( 3d) 0.00145 1.99801 68 F 6 dyz Ryd( 3d) 0.00008 1.84723 69 F 6 dx2y2 Ryd( 3d) 0.00114 2.38355 70 F 6 dz2 Ryd( 3d) 0.00034 2.07022 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 0.12627 1.99880 3.85141 0.02352 5.87373 H 2 0.20000 0.00000 0.79818 0.00183 0.80000 C 3 0.12681 1.99879 3.85085 0.02356 5.87319 H 4 0.19942 0.00000 0.79874 0.00184 0.80058 F 5 -0.32654 1.99995 7.31977 0.00683 9.32654 F 6 -0.32595 1.99995 7.31918 0.00682 9.32595 ======================================================================= * Total * 0.00000 7.99748 23.93812 0.06440 32.00000 Natural Population -------------------------------------------------------- Core 7.99748 ( 99.9685% of 8) Valence 23.93812 ( 99.7422% of 24) Natural Minimal Basis 31.93560 ( 99.7988% of 32) Natural Rydberg Basis 0.06440 ( 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( 2.88)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 31.70707 0.29293 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 7.99749 ( 99.969% of 8) Valence Lewis 23.70958 ( 98.790% of 24) ================== ============================ Total Lewis 31.70707 ( 99.085% of 32) ----------------------------------------------------- Valence non-Lewis 0.25598 ( 0.800% of 32) Rydberg non-Lewis 0.03695 ( 0.115% of 32) ================== ============================ Total non-Lewis 0.29293 ( 0.915% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98453) BD ( 1) C 1 - H 2 ( 60.43%) 0.7773* C 1 s( 35.61%)p 1.81( 64.34%)d 0.00( 0.05%) 0.0004 -0.5963 -0.0219 0.0003 0.7954 -0.0002 -0.1027 0.0135 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0184 0.0097 ( 39.57%) 0.6291* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0225 0.0044 0.0000 2. (1.99788) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 40.41%)p 1.47( 59.55%)d 0.00( 0.04%) 0.0001 0.6356 -0.0093 0.0039 0.5462 0.0196 0.5444 0.0208 0.0000 0.0000 0.0195 0.0000 0.0000 0.0033 -0.0076 ( 50.00%) 0.7071* C 3 s( 40.43%)p 1.47( 59.53%)d 0.00( 0.04%) 0.0001 0.6358 -0.0092 0.0039 -0.4739 -0.0179 -0.6081 -0.0222 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0078 -0.0076 3. (1.99770) BD ( 2) C 1 - C 3 ( 50.01%) 0.7072* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0383 0.0000 0.0167 0.0237 0.0000 0.0000 ( 49.99%) 0.7070* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0383 0.0000 -0.0215 -0.0194 0.0000 0.0000 4. (1.99608) BD ( 1) C 1 - F 5 ( 27.68%) 0.5261* C 1 s( 23.99%)p 3.16( 75.75%)d 0.01( 0.26%) 0.0001 -0.4887 0.0313 0.0099 -0.2593 -0.0105 0.8283 0.0635 0.0000 0.0000 0.0283 0.0000 0.0000 0.0365 0.0218 ( 72.32%) 0.8504* F 5 s( 28.19%)p 2.54( 71.71%)d 0.00( 0.10%) 0.0000 -0.5308 0.0151 -0.0008 0.2837 -0.0033 -0.7979 0.0018 0.0000 0.0000 0.0163 0.0000 0.0000 0.0218 0.0147 5. (1.98446) BD ( 1) C 3 - H 4 ( 60.40%) 0.7772* C 3 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.05%) -0.0004 0.5953 0.0220 -0.0003 -0.2000 0.0135 0.7775 0.0016 0.0000 0.0000 -0.0104 0.0000 0.0000 -0.0163 -0.0098 ( 39.60%) 0.6293* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0072 -0.0217 0.0000 6. (1.99610) BD ( 1) C 3 - F 6 ( 27.69%) 0.5262* C 3 s( 24.09%)p 3.14( 75.65%)d 0.01( 0.26%) -0.0001 0.4897 -0.0313 -0.0098 0.8534 0.0643 -0.1553 -0.0025 0.0000 0.0000 -0.0184 0.0000 0.0000 0.0423 -0.0218 ( 72.31%) 0.8503* F 6 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.10%) 0.0000 0.5307 -0.0150 0.0008 -0.8274 0.0022 0.1804 -0.0030 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0252 -0.0147 7. (1.99880) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99880) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99225) LP ( 1) F 5 s( 71.80%)p 0.39( 28.19%)d 0.00( 0.00%) -0.0001 0.8473 0.0068 -0.0004 0.1917 -0.0018 -0.4952 0.0033 0.0000 0.0000 0.0032 0.0000 0.0000 0.0033 0.0025 12. (1.96466) LP ( 2) F 5 s( 0.02%)p99.99( 99.93%)d 3.41( 0.06%) 0.0000 0.0125 -0.0024 -0.0006 -0.9392 -0.0003 -0.3423 0.0001 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0142 -0.0002 13. (1.91963) 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 0.0035 0.0000 -0.0095 0.0255 0.0000 0.0000 14. (1.99222) LP ( 1) F 6 s( 71.81%)p 0.39( 28.19%)d 0.00( 0.00%) -0.0001 0.8474 0.0067 -0.0004 0.5149 -0.0034 -0.1296 0.0013 0.0000 0.0000 0.0024 0.0000 0.0000 -0.0039 0.0025 15. (1.96458) LP ( 2) F 6 s( 0.02%)p99.99( 99.92%)d 2.59( 0.06%) 0.0000 0.0144 -0.0024 -0.0006 0.2217 -0.0001 0.9747 0.0003 0.0000 0.0000 -0.0217 0.0000 0.0000 -0.0091 -0.0002 16. (1.91948) 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 0.0035 0.0000 -0.0265 0.0062 0.0000 0.0000 17. (0.00601) RY*( 1) C 1 s( 2.66%)p33.93( 90.24%)d 2.67( 7.10%) 0.0000 0.0243 0.1486 -0.0627 -0.0075 0.1526 -0.0655 0.9353 0.0000 0.0000 0.2225 0.0000 0.0000 -0.1383 0.0487 18. (0.00477) RY*( 2) C 1 s( 8.62%)p 9.61( 82.79%)d 1.00( 8.59%) 0.0000 0.0198 0.2790 -0.0889 0.0226 -0.8932 -0.0059 0.1721 0.0000 0.0000 -0.2825 0.0000 0.0000 0.0465 -0.0630 19. (0.00213) RY*( 3) C 1 s( 0.00%)p 1.00( 3.49%)d27.63( 96.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0139 0.1864 0.0000 -0.1271 0.9741 0.0000 0.0000 20. (0.00109) RY*( 4) C 1 s( 21.21%)p 0.45( 9.64%)d 3.26( 69.15%) 0.0000 0.0034 0.4519 0.0886 0.0292 0.2976 -0.0310 0.0774 0.0000 0.0000 -0.3593 0.0000 0.0000 0.7485 0.0456 21. (0.00027) RY*( 5) C 1 s( 67.65%)p 0.11( 7.69%)d 0.36( 24.65%) 0.0000 -0.0010 0.8176 0.0896 0.0157 0.0580 -0.0050 -0.2707 0.0000 0.0000 0.3833 0.0000 0.0000 -0.3154 -0.0121 22. (0.00026) RY*( 6) C 1 s( 0.00%)p 1.00( 92.23%)d 0.08( 7.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0365 0.9597 0.0000 0.2331 -0.1527 0.0000 0.0000 23. (0.00011) RY*( 7) C 1 s( 56.16%)p 0.03( 1.77%)d 0.75( 42.07%) 0.0000 -0.0013 0.0291 0.7488 -0.0055 0.0926 0.0162 0.0938 0.0000 0.0000 -0.5118 0.0000 0.0000 -0.3983 0.0122 24. (0.00000) RY*( 8) C 1 s( 43.62%)p 0.17( 7.43%)d 1.12( 48.95%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 4.36%)d21.95( 95.64%) 26. (0.00001) RY*(10) C 1 s( 0.07%)p11.46( 0.80%)d99.99( 99.13%) 27. (0.00111) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0028 0.9991 -0.0404 -0.0104 0.0000 28. (0.00020) 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( 0.05%)p99.99( 99.95%) 30. (0.00003) RY*( 4) H 2 s( 0.17%)p99.99( 99.83%) 31. (0.00601) RY*( 1) C 3 s( 2.70%)p33.52( 90.34%)d 2.58( 6.97%) 0.0000 0.0246 0.1492 -0.0639 0.0640 -0.9113 0.0153 -0.2620 0.0000 0.0000 0.2473 0.0000 0.0000 0.0787 0.0481 32. (0.00480) RY*( 2) C 3 s( 8.54%)p 9.69( 82.78%)d 1.02( 8.68%) 0.0000 0.0198 0.2780 -0.0880 0.0083 -0.2760 -0.0221 0.8667 0.0000 0.0000 -0.2869 0.0000 0.0000 0.0225 -0.0626 33. (0.00214) RY*( 3) C 3 s( 0.00%)p 1.00( 3.53%)d27.32( 96.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 -0.1874 0.0000 0.9822 -0.0052 0.0000 0.0000 34. (0.00108) RY*( 4) C 3 s( 21.05%)p 0.46( 9.73%)d 3.29( 69.22%) 0.0000 0.0035 0.4500 0.0894 0.0342 -0.0401 -0.0252 -0.3064 0.0000 0.0000 -0.5347 0.0000 0.0000 -0.6359 0.0446 35. (0.00027) RY*( 5) C 3 s( 68.22%)p 0.11( 7.57%)d 0.35( 24.21%) 0.0000 -0.0011 0.8202 0.0972 0.0067 0.2733 -0.0149 -0.0277 0.0000 0.0000 0.4396 0.0000 0.0000 0.2207 -0.0126 36. (0.00026) RY*( 6) C 3 s( 0.00%)p 1.00( 92.00%)d 0.09( 8.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0364 0.9585 0.0000 0.1812 -0.2171 0.0000 0.0000 37. (0.00012) RY*( 7) C 3 s( 55.34%)p 0.03( 1.85%)d 0.77( 42.81%) 0.0000 -0.0014 0.0169 0.7437 -0.0170 -0.0860 0.0038 -0.1038 0.0000 0.0000 -0.4059 0.0000 0.0000 0.5130 0.0123 38. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 4.55%)d20.98( 95.45%) 39. (0.00000) RY*( 9) C 3 s( 44.08%)p 0.17( 7.30%)d 1.10( 48.62%) 40. (0.00001) RY*(10) C 3 s( 0.07%)p11.70( 0.79%)d99.99( 99.14%) 41. (0.00112) RY*( 1) H 4 s( 99.84%)p 0.00( 0.16%) -0.0029 0.9992 0.0026 0.0402 0.0000 42. (0.00020) 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( 0.04%)p99.99( 99.96%) 44. (0.00003) RY*( 4) H 4 s( 0.17%)p99.99( 99.83%) 45. (0.00110) RY*( 1) F 5 s( 0.00%)p 1.00( 91.33%)d 0.09( 8.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.9556 0.0000 0.0425 -0.2914 0.0000 0.0000 46. (0.00108) RY*( 2) F 5 s( 0.06%)p99.99( 94.74%)d82.21( 5.20%) 0.0000 -0.0002 0.0249 -0.0034 0.0050 0.9225 0.0008 0.3103 0.0000 0.0000 -0.1533 0.0000 0.0000 0.1687 -0.0010 47. (0.00014) RY*( 3) F 5 s( 84.59%)p 0.01( 0.76%)d 0.17( 14.65%) 0.0000 0.0024 0.8891 0.2355 -0.0008 -0.0830 0.0158 -0.0213 0.0000 0.0000 -0.2945 0.0000 0.0000 0.1001 0.2229 48. (0.00001) RY*( 4) F 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 49. (0.00001) RY*( 5) F 5 s( 99.73%)p 0.00( 0.01%)d 0.00( 0.26%) 50. (0.00002) RY*( 6) F 5 s( 9.00%)p 0.23( 2.07%)d 9.89( 88.93%) 51. (0.00001) RY*( 7) F 5 s( 0.98%)p 2.62( 2.57%)d98.26( 96.45%) 52. (0.00001) RY*( 8) F 5 s( 5.62%)p 0.00( 0.02%)d16.79( 94.36%) 53. (0.00000) RY*( 9) F 5 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 54. (0.00000) RY*(10) F 5 s( 0.00%)p 1.00( 8.57%)d10.66( 91.43%) 55. (0.00110) RY*( 1) F 6 s( 0.00%)p 1.00( 91.34%)d 0.09( 8.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.9557 0.0000 0.2942 -0.0063 0.0000 0.0000 56. (0.00108) RY*( 2) F 6 s( 0.04%)p99.99( 94.84%)d99.99( 5.11%) 0.0000 -0.0002 0.0200 -0.0056 -0.0001 -0.1911 -0.0050 -0.9549 0.0000 0.0000 -0.1883 0.0000 0.0000 -0.1252 -0.0020 57. (0.00014) RY*( 3) F 6 s( 84.37%)p 0.01( 0.67%)d 0.18( 14.96%) 0.0000 0.0024 0.8875 0.2368 -0.0157 0.0120 -0.0013 0.0791 0.0000 0.0000 -0.3133 0.0000 0.0000 -0.0229 0.2256 58. (0.00003) RY*( 4) F 6 s( 36.13%)p 0.06( 2.11%)d 1.71( 61.76%) 59. (0.00001) RY*( 5) F 6 s( 0.15%)p99.99( 99.55%)d 2.00( 0.30%) 60. (0.00001) RY*( 6) F 6 s( 76.98%)p 0.01( 0.78%)d 0.29( 22.24%) 61. (0.00000) RY*( 7) F 6 s( 0.00%)p 1.00( 8.72%)d10.46( 91.28%) 62. (0.00000) RY*( 8) F 6 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 63. (0.00001) RY*( 9) F 6 s( 1.57%)p 0.53( 0.83%)d62.31( 97.60%) 64. (0.00001) RY*(10) F 6 s( 0.75%)p 1.85( 1.38%)d99.99( 97.87%) 65. (0.02195) BD*( 1) C 1 - H 2 ( 39.57%) 0.6291* C 1 s( 35.61%)p 1.81( 64.34%)d 0.00( 0.05%) -0.0004 0.5963 0.0219 -0.0003 -0.7954 0.0002 0.1027 -0.0135 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0184 -0.0097 ( 60.43%) -0.7773* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0225 -0.0044 0.0000 66. (0.02721) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 40.41%)p 1.47( 59.55%)d 0.00( 0.04%) 0.0001 0.6356 -0.0093 0.0039 0.5462 0.0196 0.5444 0.0208 0.0000 0.0000 0.0195 0.0000 0.0000 0.0033 -0.0076 ( 50.00%) -0.7071* C 3 s( 40.43%)p 1.47( 59.53%)d 0.00( 0.04%) 0.0001 0.6358 -0.0092 0.0039 -0.4739 -0.0179 -0.6081 -0.0222 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0078 -0.0076 67. (0.15578) BD*( 2) C 1 - C 3 ( 49.99%) 0.7070* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9988 0.0383 0.0000 -0.0167 -0.0237 0.0000 0.0000 ( 50.01%) -0.7072* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9988 0.0383 0.0000 0.0215 0.0194 0.0000 0.0000 68. (0.01452) BD*( 1) C 1 - F 5 ( 72.32%) 0.8504* C 1 s( 23.99%)p 3.16( 75.75%)d 0.01( 0.26%) 0.0001 -0.4887 0.0313 0.0099 -0.2593 -0.0105 0.8283 0.0635 0.0000 0.0000 0.0283 0.0000 0.0000 0.0365 0.0218 ( 27.68%) -0.5261* F 5 s( 28.19%)p 2.54( 71.71%)d 0.00( 0.10%) 0.0000 -0.5308 0.0151 -0.0008 0.2837 -0.0033 -0.7979 0.0018 0.0000 0.0000 0.0163 0.0000 0.0000 0.0218 0.0147 69. (0.02207) BD*( 1) C 3 - H 4 ( 39.60%) 0.6293* C 3 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.05%) 0.0004 -0.5953 -0.0220 0.0003 0.2000 -0.0135 -0.7775 -0.0016 0.0000 0.0000 0.0104 0.0000 0.0000 0.0163 0.0098 ( 60.40%) -0.7772* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0072 0.0217 0.0000 70. (0.01444) BD*( 1) C 3 - F 6 ( 72.31%) 0.8503* C 3 s( 24.09%)p 3.14( 75.65%)d 0.01( 0.26%) -0.0001 0.4897 -0.0313 -0.0098 0.8534 0.0643 -0.1553 -0.0025 0.0000 0.0000 -0.0184 0.0000 0.0000 0.0423 -0.0218 ( 27.69%) -0.5262* F 6 s( 28.18%)p 2.54( 71.72%)d 0.00( 0.10%) 0.0000 0.5307 -0.0150 0.0008 -0.8274 0.0022 0.1804 -0.0030 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0252 -0.0147 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 90.0 168.7 90.0 173.6 4.9 -- -- -- 2. BD ( 1) C 1 - C 3 90.0 48.4 90.0 45.0 3.5 90.0 232.0 3.6 3. BD ( 2) C 1 - C 3 90.0 48.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - F 5 90.0 288.5 90.0 286.8 1.7 -- -- -- 5. BD ( 1) C 3 - H 4 90.0 108.5 90.0 103.5 5.1 -- -- -- 6. BD ( 1) C 3 - F 6 90.0 348.7 90.0 350.2 1.6 -- -- -- 11. LP ( 1) F 5 -- -- 90.0 291.1 -- -- -- -- 12. LP ( 2) F 5 -- -- 90.0 200.0 -- -- -- -- 13. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 6 -- -- 90.0 345.9 -- -- -- -- 15. LP ( 2) F 6 -- -- 90.0 77.2 -- -- -- -- 16. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 67. BD*( 2) C 1 - C 3 90.0 48.4 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 / 32. RY*( 2) C 3 1.46 1.60 0.043 1. BD ( 1) C 1 - H 2 / 46. RY*( 2) F 5 0.50 1.95 0.028 1. BD ( 1) C 1 - H 2 / 66. BD*( 1) C 1 - C 3 0.66 1.16 0.025 1. BD ( 1) C 1 - H 2 / 68. BD*( 1) C 1 - F 5 1.51 0.84 0.032 1. BD ( 1) C 1 - H 2 / 70. BD*( 1) C 3 - F 6 5.65 0.84 0.061 2. BD ( 1) C 1 - C 3 / 65. BD*( 1) C 1 - H 2 0.89 1.23 0.030 2. BD ( 1) C 1 - C 3 / 69. BD*( 1) C 3 - H 4 0.89 1.23 0.030 3. BD ( 2) C 1 - C 3 / 45. RY*( 1) F 5 0.91 1.59 0.034 3. BD ( 2) C 1 - C 3 / 55. RY*( 1) F 6 0.91 1.59 0.034 4. BD ( 1) C 1 - F 5 / 17. RY*( 1) C 1 0.51 1.70 0.026 4. BD ( 1) C 1 - F 5 / 31. RY*( 1) C 3 0.52 1.70 0.027 4. BD ( 1) C 1 - F 5 / 69. BD*( 1) C 3 - H 4 1.38 1.46 0.040 5. BD ( 1) C 3 - H 4 / 18. RY*( 2) C 1 1.47 1.60 0.043 5. BD ( 1) C 3 - H 4 / 56. RY*( 2) F 6 0.50 1.95 0.028 5. BD ( 1) C 3 - H 4 / 66. BD*( 1) C 1 - C 3 0.65 1.16 0.025 5. BD ( 1) C 3 - H 4 / 68. BD*( 1) C 1 - F 5 5.66 0.83 0.061 5. BD ( 1) C 3 - H 4 / 70. BD*( 1) C 3 - F 6 1.51 0.83 0.032 6. BD ( 1) C 3 - F 6 / 17. RY*( 1) C 1 0.51 1.70 0.026 6. BD ( 1) C 3 - F 6 / 31. RY*( 1) C 3 0.52 1.70 0.026 6. BD ( 1) C 3 - F 6 / 65. BD*( 1) C 1 - H 2 1.37 1.46 0.040 7. CR ( 1) C 1 / 31. RY*( 1) C 3 1.34 10.88 0.108 7. CR ( 1) C 1 / 32. RY*( 2) C 3 0.83 11.19 0.086 7. CR ( 1) C 1 / 35. RY*( 5) C 3 0.53 11.48 0.070 7. CR ( 1) C 1 / 66. BD*( 1) C 1 - C 3 1.47 10.75 0.113 7. CR ( 1) C 1 / 68. BD*( 1) C 1 - F 5 3.23 10.43 0.164 7. CR ( 1) C 1 / 69. BD*( 1) C 3 - H 4 0.64 10.64 0.074 7. CR ( 1) C 1 / 70. BD*( 1) C 3 - F 6 0.60 10.43 0.071 8. CR ( 1) C 3 / 17. RY*( 1) C 1 1.34 10.89 0.108 8. CR ( 1) C 3 / 18. RY*( 2) C 1 0.83 11.19 0.086 8. CR ( 1) C 3 / 21. RY*( 5) C 1 0.54 11.49 0.070 8. CR ( 1) C 3 / 65. BD*( 1) C 1 - H 2 0.65 10.64 0.075 8. CR ( 1) C 3 / 66. BD*( 1) C 1 - C 3 1.48 10.75 0.113 8. CR ( 1) C 3 / 68. BD*( 1) C 1 - F 5 0.58 10.43 0.070 8. CR ( 1) C 3 / 70. BD*( 1) C 3 - F 6 3.25 10.43 0.165 9. CR ( 1) F 5 / 17. RY*( 1) C 1 1.52 25.18 0.175 10. CR ( 1) F 6 / 31. RY*( 1) C 3 1.53 25.18 0.175 11. LP ( 1) F 5 / 17. RY*( 1) C 1 3.85 1.75 0.073 11. LP ( 1) F 5 / 18. RY*( 2) C 1 1.72 2.06 0.053 11. LP ( 1) F 5 / 65. BD*( 1) C 1 - H 2 1.12 1.51 0.037 11. LP ( 1) F 5 / 66. BD*( 1) C 1 - C 3 0.62 1.62 0.028 12. LP ( 2) F 5 / 17. RY*( 1) C 1 0.95 1.12 0.029 12. LP ( 2) F 5 / 18. RY*( 2) C 1 0.53 1.43 0.025 12. LP ( 2) F 5 / 65. BD*( 1) C 1 - H 2 7.31 0.87 0.072 12. LP ( 2) F 5 / 66. BD*( 1) C 1 - C 3 6.68 0.99 0.073 13. LP ( 3) F 5 / 19. RY*( 3) C 1 2.01 2.32 0.062 13. LP ( 3) F 5 / 22. RY*( 6) C 1 0.51 1.05 0.021 13. LP ( 3) F 5 / 67. BD*( 2) C 1 - C 3 22.55 0.41 0.087 14. LP ( 1) F 6 / 31. RY*( 1) C 3 3.89 1.75 0.074 14. LP ( 1) F 6 / 32. RY*( 2) C 3 1.69 2.06 0.053 14. LP ( 1) F 6 / 66. BD*( 1) C 1 - C 3 0.65 1.62 0.029 14. LP ( 1) F 6 / 69. BD*( 1) C 3 - H 4 1.12 1.51 0.037 15. LP ( 2) F 6 / 31. RY*( 1) C 3 0.94 1.12 0.029 15. LP ( 2) F 6 / 32. RY*( 2) C 3 0.54 1.42 0.025 15. LP ( 2) F 6 / 66. BD*( 1) C 1 - C 3 6.72 0.99 0.073 15. LP ( 2) F 6 / 69. BD*( 1) C 3 - H 4 7.32 0.87 0.072 16. LP ( 3) F 6 / 33. RY*( 3) C 3 2.01 2.32 0.062 16. LP ( 3) F 6 / 36. RY*( 6) C 3 0.51 1.06 0.021 16. LP ( 3) F 6 / 67. BD*( 2) C 1 - C 3 22.60 0.41 0.087 67. BD*( 2) C 1 - C 3 / 22. RY*( 6) C 1 0.68 0.64 0.067 67. BD*( 2) C 1 - C 3 / 36. RY*( 6) C 3 0.67 0.65 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2F2) 1. BD ( 1) C 1 - H 2 1.98453 -0.57702 70(v),68(g),32(v),66(g) 46(v) 2. BD ( 1) C 1 - C 3 1.99788 -0.76194 65(g),69(g) 3. BD ( 2) C 1 - C 3 1.99770 -0.30795 45(v),55(v) 4. BD ( 1) C 1 - F 5 1.99608 -0.98756 69(v),31(v),17(g) 5. BD ( 1) C 3 - H 4 1.98446 -0.57635 68(v),70(g),18(v),66(g) 56(v) 6. BD ( 1) C 3 - F 6 1.99610 -0.98794 65(v),31(g),17(v) 7. CR ( 1) C 1 1.99880 -10.17077 68(g),66(g),31(v),32(v) 69(v),70(v),35(v) 8. CR ( 1) C 3 1.99880 -10.17083 70(g),66(g),17(v),18(v) 65(v),68(v),21(v) 9. CR ( 1) F 5 1.99995 -24.46451 17(v) 10. CR ( 1) F 6 1.99995 -24.46496 31(v) 11. LP ( 1) F 5 1.99225 -1.03644 17(v),18(v),65(v),66(v) 12. LP ( 2) F 5 1.96466 -0.40474 65(v),66(v),17(v),18(v) 13. LP ( 3) F 5 1.91963 -0.40324 67(v),19(v),22(v) 14. LP ( 1) F 6 1.99222 -1.03672 31(v),32(v),69(v),66(v) 15. LP ( 2) F 6 1.96458 -0.40505 69(v),66(v),31(v),32(v) 16. LP ( 3) F 6 1.91948 -0.40350 67(v),33(v),36(v) 17. RY*( 1) C 1 0.00601 0.71423 18. RY*( 2) C 1 0.00477 1.02145 19. RY*( 3) C 1 0.00213 1.91717 20. RY*( 4) C 1 0.00109 2.03949 21. RY*( 5) C 1 0.00027 1.32393 22. RY*( 6) C 1 0.00026 0.64916 23. RY*( 7) C 1 0.00011 3.19975 24. RY*( 8) C 1 0.00000 2.93528 25. RY*( 9) C 1 0.00000 1.84490 26. RY*( 10) C 1 0.00001 2.26514 27. RY*( 1) H 2 0.00111 0.56708 28. RY*( 2) H 2 0.00020 2.19557 29. RY*( 3) H 2 0.00007 2.38613 30. RY*( 4) H 2 0.00003 3.02072 31. RY*( 1) C 3 0.00601 0.71353 32. RY*( 2) C 3 0.00480 1.01986 33. RY*( 3) C 3 0.00214 1.91751 34. RY*( 4) C 3 0.00108 2.04232 35. RY*( 5) C 3 0.00027 1.31285 36. RY*( 6) C 3 0.00026 0.65202 37. RY*( 7) C 3 0.00012 3.19931 38. RY*( 8) C 3 0.00000 1.84151 39. RY*( 9) C 3 0.00000 2.94448 40. RY*( 10) C 3 0.00001 2.26484 41. RY*( 1) H 4 0.00112 0.56807 42. RY*( 2) H 4 0.00020 2.19579 43. RY*( 3) H 4 0.00007 2.38675 44. RY*( 4) H 4 0.00003 3.02068 45. RY*( 1) F 5 0.00110 1.28546 46. RY*( 2) F 5 0.00108 1.37461 47. RY*( 3) F 5 0.00014 2.13049 48. RY*( 4) F 5 0.00001 1.28367 49. RY*( 5) F 5 0.00001 4.13191 50. RY*( 6) F 5 0.00002 2.09799 51. RY*( 7) F 5 0.00001 2.39977 52. RY*( 8) F 5 0.00001 2.18267 53. RY*( 9) F 5 0.00000 1.85771 54. RY*( 10) F 5 0.00000 1.94663 55. RY*( 1) F 6 0.00110 1.28530 56. RY*( 2) F 6 0.00108 1.37418 57. RY*( 3) F 6 0.00014 2.13308 58. RY*( 4) F 6 0.00003 2.79794 59. RY*( 5) F 6 0.00001 1.32504 60. RY*( 6) F 6 0.00001 3.51215 61. RY*( 7) F 6 0.00000 1.95684 62. RY*( 8) F 6 0.00000 1.84727 63. RY*( 9) F 6 0.00001 2.27044 64. RY*( 10) F 6 0.00001 2.19611 65. BD*( 1) C 1 - H 2 0.02195 0.46907 66. BD*( 1) C 1 - C 3 0.02721 0.58321 67. BD*( 2) C 1 - C 3 0.15578 0.00516 22(g),36(g) 68. BD*( 1) C 1 - F 5 0.01452 0.25860 69. BD*( 1) C 3 - H 4 0.02207 0.46895 70. BD*( 1) C 3 - F 6 0.01444 0.25827 ------------------------------- Total Lewis 31.70707 ( 99.0846%) Valence non-Lewis 0.25598 ( 0.7999%) Rydberg non-Lewis 0.03695 ( 0.1155%) ------------------------------- 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 0.007713071 0.046360025 0.000000000 2 1 -0.003426851 -0.013123329 0.000000000 3 6 -0.034486593 -0.030360592 0.000000000 4 1 0.009784502 0.009904571 0.000000000 5 9 0.008694181 -0.008792810 0.000000000 6 9 0.011721690 -0.003987865 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046360025 RMS 0.016673065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027661115 RMS 0.010613768 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=-5.36224462D-03 EMin= 2.68137380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03582901 RMS(Int)= 0.00089568 Iteration 2 RMS(Cart)= 0.00094953 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00967 0.00000 0.02561 0.02561 2.04761 R2 2.56096 -0.02766 0.00000 -0.05079 -0.05079 2.51017 R3 2.55113 -0.00869 0.00000 -0.01565 -0.01565 2.53548 R4 2.02201 0.00978 0.00000 0.02591 0.02591 2.04791 R5 2.55113 -0.00930 0.00000 -0.01674 -0.01674 2.53439 A1 2.09836 0.00534 0.00000 0.03919 0.03919 2.13754 A2 2.09241 -0.01389 0.00000 -0.07710 -0.07710 2.01531 A3 2.09241 0.00854 0.00000 0.03791 0.03791 2.13033 A4 2.09241 0.00640 0.00000 0.04452 0.04452 2.13693 A5 2.09836 0.00723 0.00000 0.03208 0.03208 2.13043 A6 2.09241 -0.01363 0.00000 -0.07659 -0.07659 2.01582 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027661 0.000450 NO RMS Force 0.010614 0.000300 NO Maximum Displacement 0.071108 0.001800 NO RMS Displacement 0.036067 0.001200 NO Predicted change in Energy=-2.740715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662479 0.340799 0.000000 2 1 0 -2.161444 -0.619954 0.000000 3 6 0 -1.998606 1.491329 0.000000 4 1 0 -0.915888 1.537683 0.000000 5 9 0 -4.003320 0.292259 0.000000 6 9 0 -2.627190 2.676043 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083550 0.000000 3 C 1.328325 2.117553 0.000000 4 H 2.117337 2.491346 1.083710 0.000000 5 F 1.341719 2.055393 2.335947 3.329162 0.000000 6 F 2.335511 3.328741 1.341144 2.055339 2.752482 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group CS[SG(C2H2F2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.883242 0.000000 2 1 0 -0.303782 -1.923337 0.000000 3 6 0 -0.875759 0.115504 0.000000 4 1 0 -1.946685 -0.050458 0.000000 5 9 0 1.324507 -0.669020 0.000000 6 9 0 -0.490616 1.400156 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9899000 5.8983216 4.6044391 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.5541318497 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.23D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_cis_HFC=CHF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.750545 0.000000 0.000000 -0.660820 Ang= -82.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=4768016. 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) = -277.044270655 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.002169291 0.002803787 0.000000000 2 1 -0.001190592 -0.000630046 0.000000000 3 6 -0.001089599 -0.003700695 0.000000000 4 1 -0.000142039 0.001381839 0.000000000 5 9 -0.000618216 -0.001556207 0.000000000 6 9 0.000871155 0.001701322 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700695 RMS 0.001446277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270420 RMS 0.001111674 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= -2.97D-03 DEPred=-2.74D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4726D-01 Trust test= 1.08D+00 RLast= 1.49D-01 DXMaxT set to 4.47D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37423 R2 -0.00391 0.54601 R3 -0.00302 0.00710 0.55418 R4 0.00213 -0.00446 -0.00323 0.37464 R5 -0.00397 0.00967 0.00496 -0.00421 0.55632 A1 -0.00184 0.00608 0.00102 -0.00177 0.00072 A2 -0.00084 0.00044 0.00230 -0.00106 0.00336 A3 -0.00353 0.01130 0.00228 -0.00345 0.00191 A4 -0.00133 0.00480 0.00043 -0.00124 0.00001 A5 -0.00356 0.01117 0.00249 -0.00350 0.00223 A6 -0.00036 -0.00088 0.00182 -0.00057 0.00283 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 0.15725 A2 0.00320 0.15908 A3 -0.00453 0.00575 0.24261 A4 -0.00275 0.00272 -0.00461 0.15734 A5 -0.00412 0.00556 -0.00666 -0.00425 0.24404 A6 0.00341 -0.00149 0.00605 0.00299 0.00579 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 0.15797 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 0.14751 0.16000 Eigenvalues --- 0.21151 0.22005 0.37229 0.37619 0.53951 Eigenvalues --- 0.55019 0.56768 RFO step: Lambda=-4.76724319D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.10174. Iteration 1 RMS(Cart)= 0.00842457 RMS(Int)= 0.00003514 Iteration 2 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.81D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04761 0.00001 0.00261 -0.00247 0.00013 2.04775 R2 2.51017 -0.00072 -0.00517 0.00343 -0.00174 2.50843 R3 2.53548 0.00067 -0.00159 0.00286 0.00126 2.53674 R4 2.04791 -0.00008 0.00264 -0.00277 -0.00013 2.04778 R5 2.53439 0.00109 -0.00170 0.00380 0.00210 2.53649 A1 2.13754 0.00054 0.00399 0.00123 0.00522 2.14276 A2 2.01531 -0.00221 -0.00784 -0.00580 -0.01364 2.00167 A3 2.13033 0.00167 0.00386 0.00456 0.00842 2.13875 A4 2.13693 0.00057 0.00453 0.00089 0.00542 2.14235 A5 2.13043 0.00170 0.00326 0.00530 0.00857 2.13900 A6 2.01582 -0.00227 -0.00779 -0.00619 -0.01399 2.00183 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.019980 0.001800 NO RMS Displacement 0.008427 0.001200 NO Predicted change in Energy=-5.202366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662954 0.341504 0.000000 2 1 0 -2.166937 -0.621928 0.000000 3 6 0 -1.999508 1.491217 0.000000 4 1 0 -0.917126 1.543404 0.000000 5 9 0 -4.004007 0.281686 0.000000 6 9 0 -2.618397 2.682276 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 C 1.327404 2.119768 0.000000 4 H 2.119547 2.500138 1.083639 0.000000 5 F 1.342387 2.047278 2.341150 3.334782 0.000000 6 F 2.341197 3.334903 1.342254 2.047279 2.771777 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group CS[SG(C2H2F2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873088 -0.118800 0.000000 2 1 0 -1.945204 0.038683 0.000000 3 6 0 0.000000 0.881059 0.000000 4 1 0 -0.300956 1.922068 0.000000 5 9 0 -0.495628 -1.407027 0.000000 6 9 0 1.327260 0.680993 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1818511 5.8289333 4.5710482 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.3799223111 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.26D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_cis_HFC=CHF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.752554 0.000000 0.000000 0.658531 Ang= 82.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4768016. 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) = -277.044322370 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000566830 0.000404456 0.000000000 2 1 0.000034356 0.000059547 0.000000000 3 6 0.000045254 -0.000816257 0.000000000 4 1 -0.000039347 -0.000031598 0.000000000 5 9 -0.000405069 -0.000049373 0.000000000 6 9 -0.000202025 0.000433225 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816257 RMS 0.000293967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477806 RMS 0.000205279 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= -5.17D-05 DEPred=-5.20D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 7.5219D-01 7.2971D-02 Trust test= 9.94D-01 RLast= 2.43D-02 DXMaxT set to 4.47D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37440 R2 -0.00359 0.53860 R3 -0.00355 0.01172 0.55182 R4 0.00226 -0.00450 -0.00341 0.37472 R5 -0.00441 0.01628 0.00095 -0.00423 0.55016 A1 -0.00140 0.00877 -0.00181 -0.00131 -0.00255 A2 -0.00254 -0.00675 0.01097 -0.00270 0.01292 A3 -0.00284 0.01977 -0.00528 -0.00253 -0.00752 A4 -0.00101 0.00818 -0.00267 -0.00084 -0.00379 A5 -0.00282 0.01968 -0.00522 -0.00254 -0.00734 A6 -0.00211 -0.00808 0.01059 -0.00225 0.01247 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 0.15746 A2 0.00145 0.16819 A3 -0.00557 0.00642 0.23629 A4 -0.00301 0.00243 -0.00683 0.15658 A5 -0.00507 0.00591 -0.01287 -0.00641 0.23794 A6 0.00157 0.00798 0.00656 0.00262 0.00597 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 0.16780 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 0.15669 0.16036 Eigenvalues --- 0.20507 0.22012 0.37229 0.37635 0.52809 Eigenvalues --- 0.55033 0.56691 RFO step: Lambda=-1.24852009D-06 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.02516. Iteration 1 RMS(Cart)= 0.00059164 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.40D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04775 -0.00004 0.00000 -0.00009 -0.00009 2.04766 R2 2.50843 -0.00046 -0.00004 -0.00088 -0.00092 2.50751 R3 2.53674 0.00041 0.00003 0.00073 0.00076 2.53751 R4 2.04778 -0.00004 0.00000 -0.00010 -0.00010 2.04768 R5 2.53649 0.00048 0.00005 0.00085 0.00091 2.53740 A1 2.14276 -0.00011 0.00013 -0.00065 -0.00052 2.14225 A2 2.00167 0.00001 -0.00034 0.00030 -0.00005 2.00163 A3 2.13875 0.00009 0.00021 0.00035 0.00056 2.13931 A4 2.14235 -0.00006 0.00014 -0.00036 -0.00023 2.14212 A5 2.13900 0.00005 0.00022 0.00016 0.00037 2.13938 A6 2.00183 0.00000 -0.00035 0.00020 -0.00015 2.00168 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.001061 0.001800 YES RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-6.554398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662928 0.341747 0.000000 2 1 0 -2.166510 -0.621427 0.000000 3 6 0 -1.999636 1.490987 0.000000 4 1 0 -0.917291 1.542843 0.000000 5 9 0 -4.004357 0.281259 0.000000 6 9 0 -2.618207 2.682752 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083575 0.000000 3 C 1.326918 2.118995 0.000000 4 H 2.118934 2.498922 1.083586 0.000000 5 F 1.342791 2.047565 2.341441 3.334901 0.000000 6 F 2.341432 3.334910 1.342733 2.047561 2.772829 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group CS[SG(C2H2F2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872926 -0.118444 0.000000 2 1 0 -1.944890 0.039756 0.000000 3 6 0 0.000000 0.880912 0.000000 4 1 0 -0.301011 1.921849 0.000000 5 9 0 -0.496282 -1.407330 0.000000 6 9 0 1.327778 0.681062 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1797778 5.8259394 4.5691104 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.3632175530 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.26D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_cis_HFC=CHF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000114 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4768016. 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) = -277.044323064 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 -0.000003033 -0.000068007 0.000000000 2 1 0.000010651 0.000011040 0.000000000 3 6 0.000094303 -0.000011211 0.000000000 4 1 -0.000009117 -0.000007112 0.000000000 5 9 -0.000054809 -0.000005660 0.000000000 6 9 -0.000037996 0.000080950 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094303 RMS 0.000037308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089586 RMS 0.000034931 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= -6.93D-07 DEPred=-6.55D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.75D-03 DXMaxT set to 4.47D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37406 R2 -0.00264 0.61201 R3 -0.00122 0.00116 0.52647 R4 0.00180 -0.00531 0.00040 0.37412 R5 -0.00111 0.01464 -0.03593 0.00083 0.49889 A1 -0.00130 0.00811 0.00375 -0.00149 0.00543 A2 -0.00037 -0.00413 0.00457 -0.00044 0.00564 A3 -0.00132 0.01907 -0.01620 -0.00053 -0.02236 A4 -0.00041 0.00619 -0.00041 -0.00034 -0.00046 A5 -0.00145 0.01620 -0.01150 -0.00084 -0.01607 A6 0.00001 -0.00977 0.00751 -0.00008 0.00918 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 0.15610 A2 0.00248 0.16787 A3 -0.00311 0.00495 0.23239 A4 -0.00351 0.00315 -0.00552 0.15662 A5 -0.00386 0.00440 -0.01520 -0.00580 0.23633 A6 0.00186 0.00771 0.00619 0.00304 0.00510 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 0.16741 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 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.15692 0.15966 Eigenvalues --- 0.19723 0.22003 0.37225 0.37577 0.47813 Eigenvalues --- 0.55032 0.61528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.66616184D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06487 -0.06487 Iteration 1 RMS(Cart)= 0.00013128 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.84D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04766 0.00000 -0.00001 -0.00001 -0.00001 2.04765 R2 2.50751 0.00008 -0.00006 0.00018 0.00012 2.50763 R3 2.53751 0.00005 0.00005 0.00007 0.00012 2.53763 R4 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R5 2.53740 0.00009 0.00006 0.00013 0.00019 2.53759 A1 2.14225 -0.00002 -0.00003 -0.00012 -0.00015 2.14210 A2 2.00163 0.00001 0.00000 0.00005 0.00005 2.00168 A3 2.13931 0.00002 0.00004 0.00006 0.00010 2.13941 A4 2.14212 -0.00001 -0.00001 -0.00005 -0.00006 2.14206 A5 2.13938 0.00001 0.00002 0.00003 0.00006 2.13943 A6 2.00168 0.00000 -0.00001 0.00001 0.00001 2.00169 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.017897D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3269 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3428 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0836 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3427 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 122.7418 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.6847 -DE/DX = 0.0 ! ! A3 A(3,1,5) 122.5735 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.7347 -DE/DX = 0.0 ! ! A5 A(1,3,6) 122.5773 -DE/DX = 0.0 ! ! A6 A(4,3,6) 114.688 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662928 0.341747 0.000000 2 1 0 -2.166510 -0.621427 0.000000 3 6 0 -1.999636 1.490987 0.000000 4 1 0 -0.917291 1.542843 0.000000 5 9 0 -4.004357 0.281259 0.000000 6 9 0 -2.618207 2.682752 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083575 0.000000 3 C 1.326918 2.118995 0.000000 4 H 2.118934 2.498922 1.083586 0.000000 5 F 1.342791 2.047565 2.341441 3.334901 0.000000 6 F 2.341432 3.334910 1.342733 2.047561 2.772829 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group CS[SG(C2H2F2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872926 -0.118444 0.000000 2 1 0 -1.944890 0.039756 0.000000 3 6 0 0.000000 0.880912 0.000000 4 1 0 -0.301011 1.921849 0.000000 5 9 0 -0.496282 -1.407330 0.000000 6 9 0 1.327778 0.681062 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1797778 5.8259394 4.5691104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.71100 -24.71098 -10.27404 -10.27313 -1.22799 Alpha occ. eigenvalues -- -1.21558 -0.77729 -0.61705 -0.54949 -0.53352 Alpha occ. eigenvalues -- -0.47954 -0.47109 -0.44009 -0.39825 -0.36851 Alpha occ. eigenvalues -- -0.25444 Alpha virt. eigenvalues -- 0.02250 0.07870 0.12318 0.13989 0.27073 Alpha virt. eigenvalues -- 0.39172 0.48023 0.51102 0.53959 0.59932 Alpha virt. eigenvalues -- 0.60308 0.63564 0.78544 0.83097 0.93749 Alpha virt. eigenvalues -- 1.03894 1.08954 1.17281 1.23043 1.24303 Alpha virt. eigenvalues -- 1.30778 1.35134 1.38903 1.41995 1.52534 Alpha virt. eigenvalues -- 1.59763 1.74851 1.76092 1.76265 1.79700 Alpha virt. eigenvalues -- 1.84839 1.85049 1.87371 2.00558 2.03018 Alpha virt. eigenvalues -- 2.04077 2.14967 2.18522 2.30467 2.39947 Alpha virt. eigenvalues -- 2.43116 2.63978 2.64993 2.65324 2.75381 Alpha virt. eigenvalues -- 2.97131 3.10561 3.18264 3.21877 3.64175 Alpha virt. eigenvalues -- 4.01515 4.19232 4.39200 5.01487 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.71100 -24.71098 -10.27404 -10.27313 -1.22799 1 1 C 1S 0.00001 -0.00001 0.69989 0.70415 -0.05088 2 2S 0.00015 0.00025 0.03380 0.03480 0.09142 3 2PX -0.00001 0.00020 0.00012 0.00049 0.03373 4 2PY 0.00002 -0.00066 -0.00118 -0.00084 -0.06379 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00053 -0.00018 -0.00419 -0.01121 0.03298 7 3PX -0.00025 -0.00002 0.00054 -0.00082 0.00049 8 3PY -0.00044 0.00080 -0.00032 -0.00348 -0.00024 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00013 0.00009 -0.00668 -0.00612 -0.00525 11 4YY -0.00010 0.00046 -0.00607 -0.00565 0.01257 12 4ZZ 0.00004 -0.00004 -0.00697 -0.00676 -0.00932 13 4XY -0.00004 -0.00013 -0.00003 -0.00009 -0.00515 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 -0.00002 -0.00032 -0.00020 0.01180 17 2S -0.00009 -0.00010 0.00148 0.00158 -0.00069 18 3PX 0.00003 -0.00009 0.00003 -0.00017 0.00285 19 3PY 0.00000 0.00002 0.00015 0.00018 -0.00150 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S -0.00001 0.00001 0.70376 -0.70027 -0.05100 22 2S 0.00023 0.00019 0.03399 -0.03462 0.09164 23 2PX 0.00067 0.00010 0.00119 -0.00089 0.06800 24 2PY -0.00011 -0.00001 0.00004 0.00037 -0.02485 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00008 -0.00056 -0.00425 0.01119 0.03302 27 3PX -0.00085 0.00026 0.00041 -0.00334 0.00028 28 3PY -0.00014 0.00029 -0.00048 -0.00128 -0.00039 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00049 -0.00001 -0.00611 0.00561 0.01348 31 4YY 0.00009 -0.00012 -0.00671 0.00610 -0.00617 32 4ZZ -0.00005 0.00003 -0.00701 0.00672 -0.00935 33 4XY -0.00006 -0.00004 0.00006 0.00002 -0.00224 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 -0.00003 0.00004 -0.00032 0.00020 0.01183 37 2S -0.00009 -0.00010 0.00149 -0.00157 -0.00071 38 3PX -0.00003 0.00000 -0.00014 0.00020 0.00188 39 3PY 0.00009 -0.00002 -0.00005 -0.00014 -0.00263 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S -0.08479 0.98937 0.00000 0.00008 -0.15428 42 2S -0.00156 0.01956 0.00029 0.00080 0.34689 43 2PX 0.00002 -0.00021 -0.00005 -0.00005 -0.01843 44 2PY -0.00005 0.00075 0.00007 0.00011 0.06894 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00171 0.01515 -0.00089 -0.00247 0.31547 47 3PX 0.00003 0.00009 0.00046 0.00059 -0.00800 48 3PY 0.00001 -0.00042 -0.00113 -0.00143 0.03330 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00079 -0.00798 0.00018 0.00051 0.00687 51 4YY 0.00084 -0.00841 -0.00046 -0.00034 0.01878 52 4ZZ 0.00081 -0.00795 0.00033 0.00075 0.00520 53 4XY -0.00001 0.00015 0.00035 0.00032 -0.00374 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 0.98936 0.08485 0.00000 -0.00008 -0.15475 57 2S 0.01954 0.00180 0.00030 -0.00080 0.34794 58 2PX -0.00077 -0.00008 -0.00008 0.00012 -0.07100 59 2PY 0.00011 0.00000 0.00004 -0.00004 0.00903 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.01522 0.00090 -0.00091 0.00247 0.31646 62 3PX 0.00042 0.00007 0.00119 -0.00149 -0.03418 63 3PY -0.00003 -0.00003 -0.00030 0.00039 0.00347 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX -0.00845 -0.00061 -0.00053 0.00039 0.01949 66 4YY -0.00797 -0.00058 0.00025 -0.00057 0.00624 67 4ZZ -0.00797 -0.00056 0.00034 -0.00075 0.00522 68 4XY 0.00008 0.00001 0.00024 -0.00018 -0.00178 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 O O O O O Eigenvalues -- -1.21558 -0.77729 -0.61705 -0.54949 -0.53352 1 1 C 1S -0.04034 -0.15130 -0.10412 0.00666 -0.00549 2 2S 0.07235 0.30894 0.22135 -0.00999 0.00298 3 2PX 0.01224 0.06851 -0.10915 0.27258 0.14023 4 2PY -0.08028 0.13922 -0.10827 -0.09411 0.27346 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01161 0.19657 0.18553 -0.03396 -0.00106 7 3PX -0.02272 -0.00566 -0.06021 0.08734 0.05056 8 3PY 0.00323 0.03324 0.01400 -0.01912 0.06242 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01206 -0.00132 -0.00590 0.00048 0.00232 11 4YY 0.01252 -0.00676 -0.00236 0.00207 -0.01506 12 4ZZ -0.00778 -0.01481 -0.01104 -0.00117 0.00170 13 4XY -0.01051 0.01111 -0.00796 -0.00491 0.00917 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 0.01027 0.08834 0.13133 -0.14673 -0.04704 17 2S -0.00807 0.01591 0.04912 -0.09535 -0.02477 18 3PX 0.00359 0.00935 0.00941 -0.00648 -0.00048 19 3PY -0.00189 0.00028 -0.00409 -0.00014 0.00565 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.04020 -0.15131 0.10411 0.00667 -0.00552 22 2S -0.07208 0.30894 -0.22134 -0.01002 0.00304 23 2PX -0.08100 -0.12875 -0.09266 0.12993 -0.25216 24 2PY 0.00125 -0.08660 -0.12272 -0.25750 -0.17565 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.01151 0.19657 -0.18551 -0.03397 -0.00100 27 3PX 0.00626 -0.03370 0.02197 0.03068 -0.05505 28 3PY -0.02208 0.00114 -0.05778 -0.08401 -0.05849 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.01446 -0.00922 0.00058 0.00318 -0.01687 31 4YY 0.01402 0.00115 0.00767 -0.00062 0.00413 32 4ZZ 0.00776 -0.01481 0.01104 -0.00117 0.00170 33 4XY 0.00634 0.00987 0.00713 -0.00449 0.00616 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 -0.01023 0.08834 -0.13131 -0.14677 -0.04695 37 2S 0.00807 0.01591 -0.04911 -0.09538 -0.02470 38 3PX -0.00235 0.00099 -0.00532 -0.00073 -0.00566 39 3PY 0.00329 -0.00931 0.00877 0.00644 -0.00029 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S -0.15904 0.05094 0.05241 0.02477 -0.03406 42 2S 0.35519 -0.11580 -0.11179 -0.04337 0.04851 43 2PX -0.02113 -0.00892 -0.13044 0.12690 0.24569 44 2PY 0.06586 0.10129 0.24407 0.24574 -0.25403 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.33786 -0.14589 -0.17910 -0.10980 0.17018 47 3PX -0.01004 -0.00571 -0.07556 0.08508 0.15352 48 3PY 0.03391 0.06525 0.14763 0.14798 -0.14209 49 3PZ 0.00000 0.00000 0.00000 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0.34169 18 3PX 0.00851 19 3PY 0.00151 20 3PZ 0.00316 21 3 C 1S 1.99171 22 2S 0.70905 23 2PX 0.56416 24 2PY 0.78428 25 2PZ 0.64525 26 3S 0.44665 27 3PX 0.05869 28 3PY 0.19469 29 3PZ 0.42876 30 4XX 0.00816 31 4YY 0.00023 32 4ZZ -0.02603 33 4XY 0.02094 34 4XZ 0.01532 35 4YZ 0.00321 36 4 H 1S 0.53578 37 2S 0.34170 38 3PX 0.00195 39 3PY 0.00807 40 3PZ 0.00316 41 5 F 1S 1.99321 42 2S 0.95039 43 2PX 1.18510 44 2PY 0.94612 45 2PZ 1.17877 46 3S 0.96498 47 3PX 0.70301 48 3PY 0.56425 49 3PZ 0.72065 50 4XX 0.00907 51 4YY 0.03186 52 4ZZ 0.00741 53 4XY 0.00460 54 4XZ 0.00035 55 4YZ 0.00454 56 6 F 1S 1.99321 57 2S 0.95040 58 2PX 0.93126 59 2PY 1.19999 60 2PZ 1.17877 61 3S 0.96495 62 3PX 0.55309 63 3PY 0.71414 64 3PZ 0.72063 65 4XX 0.03344 66 4YY 0.00783 67 4ZZ 0.00742 68 4XY 0.00425 69 4XZ 0.00479 70 4YZ 0.00010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.790901 0.369000 0.496854 -0.064762 0.293960 -0.040889 2 H 0.369000 0.615733 -0.064757 0.003443 -0.034498 0.001726 3 C 0.496854 -0.064757 4.790859 0.368991 -0.040885 0.293994 4 H -0.064762 0.003443 0.368991 0.615761 0.001727 -0.034500 5 F 0.293960 -0.034498 -0.040885 0.001727 9.043796 0.000208 6 F -0.040889 0.001726 0.293994 -0.034500 0.000208 9.043727 Mulliken charges: 1 1 C 0.154937 2 H 0.109353 3 C 0.154944 4 H 0.109341 5 F -0.264309 6 F -0.264266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264290 3 C 0.264285 5 F -0.264309 6 F -0.264266 Electronic spatial extent (au): = 249.9973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6320 Y= 1.4257 Z= 0.0000 Tot= 2.1670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2653 YY= -20.5798 ZZ= -21.8005 XY= -1.1560 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6165 YY= 0.3021 ZZ= -0.9186 XY= -1.1560 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8617 YYY= 0.1455 ZZZ= 0.0000 XYY= 2.1504 XXY= -2.7761 XXZ= 0.0000 XZZ= 2.9433 YZZ= -2.5706 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.4923 YYYY= -116.8551 ZZZZ= -17.6391 XXXY= -23.8696 XXXZ= 0.0000 YYYX= -25.3424 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.2737 XXZZ= -22.0440 YYZZ= -23.9693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.0916 N-N= 1.133632175530D+02 E-N=-8.823752750106D+02 KE= 2.750228836097D+02 Symmetry A' KE= 2.600572422553D+02 Symmetry A" KE= 1.496564135440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.710997 37.082770 2 O -24.710977 37.083081 3 O -10.274038 15.875640 4 O -10.273129 15.890569 5 O -1.227988 3.569609 6 O -1.215582 3.719100 7 O -0.777289 2.010448 8 O -0.617048 2.379817 9 O -0.549494 1.811288 10 O -0.533525 2.546860 11 O -0.479542 2.293740 12 O -0.471093 2.470892 13 O -0.440094 3.012652 14 O -0.398253 3.015718 15 O -0.368507 2.749980 16 O -0.254441 1.999277 17 V 0.022495 1.831166 18 V 0.078699 2.190212 19 V 0.123175 1.357619 20 V 0.139890 1.569607 21 V 0.270729 2.200028 22 V 0.391721 2.252445 23 V 0.480227 2.129578 24 V 0.511016 1.927011 25 V 0.539593 1.821324 26 V 0.599323 2.837209 27 V 0.603077 2.118506 28 V 0.635645 2.129852 29 V 0.785442 2.593762 30 V 0.830965 2.356738 31 V 0.937485 2.763641 32 V 1.038943 2.189369 33 V 1.089539 3.195238 34 V 1.172813 4.313357 35 V 1.230426 3.355539 36 V 1.243033 4.451080 37 V 1.307777 2.462947 38 V 1.351337 3.987399 39 V 1.389029 4.270327 40 V 1.419949 2.759172 41 V 1.525341 2.671573 42 V 1.597631 3.403696 43 V 1.748514 3.218349 44 V 1.760924 3.265781 45 V 1.762647 3.270220 46 V 1.797003 2.803150 47 V 1.848392 2.827502 48 V 1.850487 3.310623 49 V 1.873710 3.443044 50 V 2.005581 3.464882 51 V 2.030181 3.188223 52 V 2.040773 3.184019 53 V 2.149668 3.356085 54 V 2.185219 3.361641 55 V 2.304672 3.499171 56 V 2.399468 3.408150 57 V 2.431161 4.085540 58 V 2.639781 3.875610 59 V 2.649927 3.766398 60 V 2.653242 4.827391 61 V 2.753811 4.056225 62 V 2.971314 5.610131 63 V 3.105607 5.804092 64 V 3.182643 4.928160 65 V 3.218769 4.924162 66 V 3.641747 5.570624 67 V 4.015148 11.269628 68 V 4.192322 10.243889 69 V 4.392003 10.686831 70 V 5.014874 11.985845 Total kinetic energy from orbitals= 2.750228836097D+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: Title Card Required 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) 1.99873 -10.16436 2 C 1 S Val( 2S) 0.96691 -0.24318 3 C 1 S Ryd( 3S) 0.00238 1.05961 4 C 1 S Ryd( 4S) 0.00024 3.82553 5 C 1 px Val( 2p) 1.12610 -0.07296 6 C 1 px Ryd( 3p) 0.00454 0.81627 7 C 1 py Val( 2p) 0.68394 -0.05125 8 C 1 py Ryd( 3p) 0.00855 0.61948 9 C 1 pz Val( 2p) 1.07490 -0.14700 10 C 1 pz Ryd( 3p) 0.00208 0.55118 11 C 1 dxy Ryd( 3d) 0.00166 2.42184 12 C 1 dxz Ryd( 3d) 0.00040 1.88684 13 C 1 dyz Ryd( 3d) 0.00234 1.98456 14 C 1 dx2y2 Ryd( 3d) 0.00171 2.53924 15 C 1 dz2 Ryd( 3d) 0.00049 2.28543 16 H 2 S Val( 1S) 0.79530 0.03906 17 H 2 S Ryd( 2S) 0.00105 0.57985 18 H 2 px Ryd( 2p) 0.00047 2.98030 19 H 2 py Ryd( 2p) 0.00007 2.41043 20 H 2 pz Ryd( 2p) 0.00017 2.19321 21 C 3 S Cor( 1S) 1.99873 -10.16436 22 C 3 S Val( 2S) 0.96688 -0.24317 23 C 3 S Ryd( 3S) 0.00238 1.05966 24 C 3 S Ryd( 4S) 0.00024 3.82541 25 C 3 px Val( 2p) 0.65965 -0.04994 26 C 3 px Ryd( 3p) 0.00851 0.64501 27 C 3 py Val( 2p) 1.15041 -0.07427 28 C 3 py Ryd( 3p) 0.00459 0.79070 29 C 3 pz Val( 2p) 1.07488 -0.14700 30 C 3 pz Ryd( 3p) 0.00208 0.55117 31 C 3 dxy Ryd( 3d) 0.00168 2.46798 32 C 3 dxz Ryd( 3d) 0.00228 1.97889 33 C 3 dyz Ryd( 3d) 0.00047 1.89253 34 C 3 dx2y2 Ryd( 3d) 0.00170 2.49311 35 C 3 dz2 Ryd( 3d) 0.00049 2.28543 36 H 4 S Val( 1S) 0.79531 0.03904 37 H 4 S Ryd( 2S) 0.00105 0.57987 38 H 4 px Ryd( 2p) 0.00008 2.45045 39 H 4 py Ryd( 2p) 0.00045 2.94025 40 H 4 pz Ryd( 2p) 0.00017 2.19320 41 F 5 S Cor( 1S) 1.99995 -24.46229 42 F 5 S Val( 2S) 1.83578 -1.25850 43 F 5 S Ryd( 3S) 0.00055 2.39103 44 F 5 S Ryd( 4S) 0.00002 3.94923 45 F 5 px Val( 2p) 1.93758 -0.40635 46 F 5 px Ryd( 3p) 0.00099 1.40313 47 F 5 py Val( 2p) 1.63024 -0.41802 48 F 5 py Ryd( 3p) 0.00011 1.29189 49 F 5 pz Val( 2p) 1.91754 -0.40350 50 F 5 pz Ryd( 3p) 0.00104 1.24572 51 F 5 dxy Ryd( 3d) 0.00115 2.20317 52 F 5 dxz Ryd( 3d) 0.00014 1.85407 53 F 5 dyz Ryd( 3d) 0.00141 1.99488 54 F 5 dx2y2 Ryd( 3d) 0.00115 2.34611 55 F 5 dz2 Ryd( 3d) 0.00034 2.07172 56 F 6 S Cor( 1S) 1.99995 -24.46230 57 F 6 S Val( 2S) 1.83576 -1.25852 58 F 6 S Ryd( 3S) 0.00055 2.39118 59 F 6 S Ryd( 4S) 0.00002 3.94940 60 F 6 px Val( 2p) 1.61024 -0.41872 61 F 6 px Ryd( 3p) 0.00007 1.28538 62 F 6 py Val( 2p) 1.95759 -0.40570 63 F 6 py Ryd( 3p) 0.00104 1.40962 64 F 6 pz Val( 2p) 1.91752 -0.40352 65 F 6 pz Ryd( 3p) 0.00104 1.24571 66 F 6 dxy Ryd( 3d) 0.00117 2.13885 67 F 6 dxz Ryd( 3d) 0.00151 2.00555 68 F 6 dyz Ryd( 3d) 0.00005 1.84339 69 F 6 dx2y2 Ryd( 3d) 0.00113 2.41051 70 F 6 dz2 Ryd( 3d) 0.00034 2.07173 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 0.12502 1.99873 3.85184 0.02441 5.87498 H 2 0.20296 0.00000 0.79530 0.00175 0.79704 C 3 0.12504 1.99873 3.85182 0.02441 5.87496 H 4 0.20295 0.00000 0.79531 0.00175 0.79705 F 5 -0.32799 1.99995 7.32114 0.00691 9.32799 F 6 -0.32797 1.99995 7.32111 0.00691 9.32797 ======================================================================= * Total * 0.00000 7.99735 23.93652 0.06613 32.00000 Natural Population -------------------------------------------------------- Core 7.99735 ( 99.9669% of 8) Valence 23.93652 ( 99.7355% of 24) Natural Minimal Basis 31.93387 ( 99.7933% of 32) Natural Rydberg Basis 0.06613 ( 0.2067% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.88)3p( 0.02)3d( 0.01) H 2 1S( 0.80) C 3 [core]2S( 0.97)2p( 2.88)3p( 0.02)3d( 0.01) H 4 1S( 0.80) 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 31.70302 0.29698 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 23.70566 ( 98.774% of 24) ================== ============================ Total Lewis 31.70302 ( 99.072% of 32) ----------------------------------------------------- Valence non-Lewis 0.25870 ( 0.808% of 32) Rydberg non-Lewis 0.03829 ( 0.120% of 32) ================== ============================ Total non-Lewis 0.29698 ( 0.928% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98232) BD ( 1) C 1 - H 2 ( 60.52%) 0.7779* C 1 s( 34.44%)p 1.90( 65.51%)d 0.00( 0.05%) 0.0004 -0.5863 -0.0248 0.0002 0.8036 -0.0044 -0.0962 0.0127 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0186 0.0097 ( 39.48%) 0.6283* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0226 0.0025 0.0000 2. (1.99784) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 41.94%)p 1.38( 58.02%)d 0.00( 0.05%) 0.0000 0.6475 -0.0121 0.0041 0.5365 0.0190 0.5399 0.0217 0.0000 0.0000 0.0198 0.0000 0.0000 0.0034 -0.0077 ( 50.00%) 0.7071* C 3 s( 41.94%)p 1.38( 58.02%)d 0.00( 0.05%) 0.0000 0.6475 -0.0121 0.0041 -0.4628 -0.0189 -0.6043 -0.0217 0.0000 0.0000 0.0182 0.0000 0.0000 -0.0086 -0.0077 3. (1.99773) 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 -0.0350 0.0000 0.0183 0.0244 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 -0.0350 0.0000 -0.0217 -0.0215 0.0000 0.0000 4. (1.99560) BD ( 1) C 1 - F 5 ( 27.64%) 0.5257* C 1 s( 23.65%)p 3.22( 76.08%)d 0.01( 0.27%) 0.0001 -0.4852 0.0312 0.0108 -0.2541 -0.0087 0.8318 0.0651 0.0000 0.0000 0.0270 0.0000 0.0000 0.0379 0.0222 ( 72.36%) 0.8507* F 5 s( 28.75%)p 2.48( 71.16%)d 0.00( 0.10%) 0.0000 -0.5359 0.0151 -0.0008 0.2351 -0.0030 -0.8101 0.0027 0.0000 0.0000 0.0138 0.0000 0.0000 0.0234 0.0147 5. (1.98232) BD ( 1) C 3 - H 4 ( 60.52%) 0.7779* C 3 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.05%) -0.0004 0.5863 0.0248 -0.0002 -0.2034 0.0132 0.7833 -0.0027 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0168 -0.0097 ( 39.48%) 0.6283* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0056 -0.0220 0.0000 6. (1.99561) BD ( 1) C 3 - F 6 ( 27.64%) 0.5257* C 3 s( 23.65%)p 3.22( 76.08%)d 0.01( 0.27%) 0.0001 -0.4852 0.0312 0.0108 -0.8584 -0.0657 0.1399 -0.0001 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0438 0.0222 ( 72.36%) 0.8507* F 6 s( 28.75%)p 2.48( 71.16%)d 0.00( 0.10%) 0.0000 -0.5360 0.0151 -0.0008 0.8344 -0.0030 -0.1240 0.0026 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0262 0.0147 7. (1.99874) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99874) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 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. (1.99994) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99204) LP ( 1) F 5 s( 70.93%)p 0.41( 29.06%)d 0.00( 0.00%) -0.0001 0.8422 0.0071 -0.0004 0.2149 -0.0016 -0.4944 0.0034 0.0000 0.0000 0.0039 0.0000 0.0000 0.0032 0.0026 12. (1.96607) LP ( 2) F 5 s( 0.34%)p99.99( 99.61%)d 0.16( 0.06%) 0.0000 0.0579 -0.0030 -0.0005 -0.9476 -0.0007 -0.3133 0.0003 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0122 -0.0003 13. (1.91902) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0036 0.0000 -0.0084 0.0262 0.0000 0.0000 14. (1.99204) LP ( 1) F 6 s( 70.93%)p 0.41( 29.07%)d 0.00( 0.00%) -0.0001 0.8422 0.0071 -0.0004 0.5189 -0.0036 -0.1464 0.0011 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0041 0.0026 15. (1.96607) LP ( 2) F 6 s( 0.34%)p99.99( 99.61%)d 0.16( 0.06%) 0.0000 0.0579 -0.0030 -0.0005 0.1830 -0.0004 0.9811 0.0007 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0064 -0.0003 16. (1.91900) LP ( 3) F 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0036 0.0000 -0.0271 0.0048 0.0000 0.0000 17. (0.00634) RY*( 1) C 1 s( 1.17%)p78.08( 91.10%)d 6.63( 7.74%) 0.0000 0.0201 0.0901 -0.0560 -0.0083 0.2540 -0.0666 0.9176 0.0000 0.0000 0.2448 0.0000 0.0000 -0.1191 0.0569 18. (0.00489) RY*( 2) C 1 s( 12.22%)p 6.62( 80.92%)d 0.56( 6.86%) 0.0000 0.0239 0.3356 -0.0948 0.0196 -0.8577 -0.0121 0.2702 0.0000 0.0000 -0.2556 0.0000 0.0000 0.0082 -0.0565 19. (0.00225) RY*( 3) C 1 s( 0.00%)p 1.00( 5.12%)d18.54( 94.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.2258 0.0000 -0.0901 0.9699 0.0000 0.0000 20. (0.00120) RY*( 4) C 1 s( 24.97%)p 0.42( 10.48%)d 2.59( 64.55%) 0.0000 0.0034 0.4854 0.1188 0.0325 0.3147 -0.0302 0.0614 0.0000 0.0000 -0.3775 0.0000 0.0000 0.7086 0.0299 21. (0.00030) RY*( 5) C 1 s( 0.00%)p 1.00( 91.44%)d 0.09( 8.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.9556 0.0000 0.2113 -0.2024 0.0000 0.0000 22. (0.00028) RY*( 6) C 1 s( 61.20%)p 0.12( 7.50%)d 0.51( 31.30%) 0.0000 -0.0020 0.7820 0.0230 0.0174 0.0787 -0.0054 -0.2616 0.0000 0.0000 0.4713 0.0000 0.0000 -0.3013 -0.0103 23. (0.00013) RY*( 7) C 1 s( 60.44%)p 0.02( 1.33%)d 0.63( 38.23%) 0.0000 -0.0011 0.0741 0.7739 -0.0056 0.0887 0.0148 0.0720 0.0000 0.0000 -0.4235 0.0000 0.0000 -0.4502 -0.0153 24. (0.00001) RY*( 8) C 1 s( 39.91%)p 0.21( 8.39%)d 1.30( 51.69%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 3.54%)d27.29( 96.46%) 26. (0.00001) RY*(10) C 1 s( 0.06%)p11.91( 0.67%)d99.99( 99.27%) 27. (0.00107) RY*( 1) H 2 s( 99.02%)p 0.01( 0.98%) -0.0025 0.9951 -0.0594 -0.0791 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( 0.94%)p99.99( 99.06%) 30. (0.00002) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 31. (0.00634) RY*( 1) C 3 s( 1.17%)p77.81( 91.10%)d 6.60( 7.73%) 0.0000 0.0201 0.0903 -0.0561 0.0649 -0.8752 0.0171 -0.3747 0.0000 0.0000 0.2676 0.0000 0.0000 0.0496 0.0568 32. (0.00489) RY*( 2) C 3 s( 12.21%)p 6.62( 80.92%)d 0.56( 6.87%) 0.0000 0.0239 0.3355 -0.0948 0.0146 -0.3827 -0.0178 0.8137 0.0000 0.0000 -0.2487 0.0000 0.0000 0.0601 -0.0565 33. (0.00225) RY*( 3) C 3 s( 0.00%)p 1.00( 5.11%)d18.56( 94.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 -0.2256 0.0000 0.9732 0.0412 0.0000 0.0000 34. (0.00120) RY*( 4) C 3 s( 24.96%)p 0.42( 10.48%)d 2.59( 64.55%) 0.0000 0.0034 0.4853 0.1188 0.0343 -0.0185 -0.0282 -0.3202 0.0000 0.0000 -0.5528 0.0000 0.0000 -0.5823 0.0299 35. (0.00030) RY*( 5) C 3 s( 0.00%)p 1.00( 91.44%)d 0.09( 8.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.9556 0.0000 0.2288 -0.1822 0.0000 0.0000 36. (0.00028) RY*( 6) C 3 s( 61.21%)p 0.12( 7.50%)d 0.51( 31.29%) 0.0000 -0.0020 0.7820 0.0232 0.0077 0.2698 -0.0165 -0.0428 0.0000 0.0000 0.5345 0.0000 0.0000 0.1648 -0.0103 37. (0.00013) RY*( 7) C 3 s( 60.43%)p 0.02( 1.33%)d 0.63( 38.24%) 0.0000 -0.0011 0.0740 0.7738 -0.0155 -0.0594 0.0036 -0.0975 0.0000 0.0000 -0.2883 0.0000 0.0000 0.5469 -0.0153 38. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 3.54%)d27.28( 96.46%) 39. (0.00001) RY*( 9) C 3 s( 39.92%)p 0.21( 8.38%)d 1.29( 51.70%) 40. (0.00001) RY*(10) C 3 s( 0.06%)p11.74( 0.68%)d99.99( 99.26%) 41. (0.00107) RY*( 1) H 4 s( 99.02%)p 0.01( 0.98%) -0.0025 0.9951 0.0703 0.0695 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( 0.94%)p99.99( 99.06%) 44. (0.00002) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 45. (0.00111) RY*( 1) F 5 s( 0.05%)p99.99( 94.37%)d99.99( 5.57%) 0.0000 -0.0001 -0.0060 0.0224 -0.0047 -0.9390 -0.0009 -0.2489 0.0000 0.0000 0.1670 0.0000 0.0000 -0.1668 -0.0065 46. (0.00111) RY*( 2) F 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.9574 0.0000 0.0259 -0.2875 0.0000 0.0000 47. (0.00013) RY*( 3) F 5 s( 89.16%)p 0.00( 0.31%)d 0.12( 10.53%) 0.0000 0.0025 0.9119 0.2451 -0.0023 -0.0537 0.0158 -0.0012 0.0000 0.0000 -0.2425 0.0000 0.0000 0.0531 0.2089 48. (0.00001) RY*( 4) F 5 s( 0.01%)p99.99( 99.98%)d 0.12( 0.00%) 49. (0.00001) RY*( 5) F 5 s( 99.69%)p 0.00( 0.06%)d 0.00( 0.25%) 50. (0.00002) RY*( 6) F 5 s( 5.93%)p 0.46( 2.75%)d15.39( 91.32%) 51. (0.00001) RY*( 7) F 5 s( 0.28%)p 9.69( 2.68%)d99.99( 97.05%) 52. (0.00001) RY*( 8) F 5 s( 4.86%)p 0.00( 0.01%)d19.56( 95.12%) 53. (0.00000) RY*( 9) F 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 54. (0.00000) RY*(10) F 5 s( 0.00%)p 1.00( 8.34%)d10.99( 91.66%) 55. (0.00111) RY*( 1) F 6 s( 0.05%)p99.99( 94.37%)d99.99( 5.57%) 0.0000 -0.0001 -0.0060 0.0224 0.0002 0.1203 0.0048 0.9640 0.0000 0.0000 0.2054 0.0000 0.0000 0.1162 -0.0065 56. (0.00111) RY*( 2) F 6 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.9574 0.0000 0.2883 0.0130 0.0000 0.0000 57. (0.00013) RY*( 3) F 6 s( 89.15%)p 0.00( 0.31%)d 0.12( 10.54%) 0.0000 0.0025 0.9118 0.2451 -0.0160 -0.0060 0.0001 0.0533 0.0000 0.0000 -0.2480 0.0000 0.0000 0.0135 0.2090 58. (0.00001) RY*( 4) F 6 s( 99.69%)p 0.00( 0.06%)d 0.00( 0.25%) 59. (0.00001) RY*( 5) F 6 s( 0.01%)p99.99( 99.98%)d 0.12( 0.00%) 60. (0.00002) RY*( 6) F 6 s( 6.19%)p 0.65( 4.05%)d14.50( 89.76%) 61. (0.00001) RY*( 7) F 6 s( 4.87%)p 0.00( 0.01%)d19.54( 95.12%) 62. (0.00000) RY*( 8) F 6 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 63. (0.00001) RY*( 9) F 6 s( 0.03%)p52.98( 1.37%)d99.99( 98.60%) 64. (0.00000) RY*(10) F 6 s( 0.00%)p 1.00( 8.39%)d10.92( 91.61%) 65. (0.02163) BD*( 1) C 1 - H 2 ( 39.48%) 0.6283* C 1 s( 34.44%)p 1.90( 65.51%)d 0.00( 0.05%) -0.0004 0.5863 0.0248 -0.0002 -0.8036 0.0044 0.0962 -0.0127 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0186 -0.0097 ( 60.52%) -0.7779* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0226 -0.0025 0.0000 66. (0.02687) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 41.94%)p 1.38( 58.02%)d 0.00( 0.05%) 0.0000 0.6475 -0.0121 0.0041 0.5365 0.0190 0.5399 0.0217 0.0000 0.0000 0.0198 0.0000 0.0000 0.0034 -0.0077 ( 50.00%) -0.7071* C 3 s( 41.94%)p 1.38( 58.02%)d 0.00( 0.05%) 0.0000 0.6475 -0.0121 0.0041 -0.4628 -0.0189 -0.6043 -0.0217 0.0000 0.0000 0.0182 0.0000 0.0000 -0.0086 -0.0077 67. (0.15660) 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 0.0350 0.0000 -0.0183 -0.0244 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 0.0350 0.0000 0.0217 0.0215 0.0000 0.0000 68. (0.01598) BD*( 1) C 1 - F 5 ( 72.36%) 0.8507* C 1 s( 23.65%)p 3.22( 76.08%)d 0.01( 0.27%) 0.0001 -0.4852 0.0312 0.0108 -0.2541 -0.0087 0.8318 0.0651 0.0000 0.0000 0.0270 0.0000 0.0000 0.0379 0.0222 ( 27.64%) -0.5257* F 5 s( 28.75%)p 2.48( 71.16%)d 0.00( 0.10%) 0.0000 -0.5359 0.0151 -0.0008 0.2351 -0.0030 -0.8101 0.0027 0.0000 0.0000 0.0138 0.0000 0.0000 0.0234 0.0147 69. (0.02164) BD*( 1) C 3 - H 4 ( 39.48%) 0.6283* C 3 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0004 -0.5863 -0.0248 0.0002 0.2034 -0.0132 -0.7833 0.0027 0.0000 0.0000 0.0089 0.0000 0.0000 0.0168 0.0097 ( 60.52%) -0.7779* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0056 0.0220 0.0000 70. (0.01597) BD*( 1) C 3 - F 6 ( 72.36%) 0.8507* C 3 s( 23.65%)p 3.22( 76.08%)d 0.01( 0.27%) 0.0001 -0.4852 0.0312 0.0108 -0.8584 -0.0657 0.1399 -0.0001 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0438 0.0222 ( 27.64%) -0.5257* F 6 s( 28.75%)p 2.48( 71.16%)d 0.00( 0.10%) 0.0000 -0.5360 0.0151 -0.0008 0.8344 -0.0030 -0.1240 0.0026 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0262 0.0147 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 90.0 171.6 90.0 174.0 2.4 -- -- -- 2. BD ( 1) C 1 - C 3 90.0 48.9 90.0 45.3 3.6 90.0 232.4 3.6 3. BD ( 2) C 1 - C 3 90.0 48.9 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 3 - H 4 90.0 106.1 90.0 103.7 2.4 -- -- -- 11. LP ( 1) F 5 -- -- 90.0 293.5 -- -- -- -- 12. LP ( 2) F 5 -- -- 90.0 198.3 -- -- -- -- 13. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 6 -- -- 90.0 344.3 -- -- -- -- 15. LP ( 2) F 6 -- -- 90.0 79.5 -- -- -- -- 16. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 67. BD*( 2) C 1 - C 3 90.0 48.9 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 / 32. RY*( 2) C 3 1.69 1.59 0.046 1. BD ( 1) C 1 - H 2 / 45. RY*( 1) F 5 0.60 1.95 0.031 1. BD ( 1) C 1 - H 2 / 66. BD*( 1) C 1 - C 3 1.03 1.20 0.031 1. BD ( 1) C 1 - H 2 / 68. BD*( 1) C 1 - F 5 1.67 0.84 0.033 1. BD ( 1) C 1 - H 2 / 70. BD*( 1) C 3 - F 6 6.55 0.84 0.066 2. BD ( 1) C 1 - C 3 / 65. BD*( 1) C 1 - H 2 1.02 1.24 0.032 2. BD ( 1) C 1 - C 3 / 69. BD*( 1) C 3 - H 4 1.02 1.24 0.032 3. BD ( 2) C 1 - C 3 / 46. RY*( 2) F 5 0.93 1.60 0.034 3. BD ( 2) C 1 - C 3 / 56. RY*( 2) F 6 0.93 1.60 0.034 4. BD ( 1) C 1 - F 5 / 17. RY*( 1) C 1 0.50 1.71 0.026 4. BD ( 1) C 1 - F 5 / 31. RY*( 1) C 3 0.55 1.71 0.027 4. BD ( 1) C 1 - F 5 / 69. BD*( 1) C 3 - H 4 1.54 1.45 0.042 5. BD ( 1) C 3 - H 4 / 18. RY*( 2) C 1 1.69 1.59 0.046 5. BD ( 1) C 3 - H 4 / 55. RY*( 1) F 6 0.60 1.95 0.031 5. BD ( 1) C 3 - H 4 / 66. BD*( 1) C 1 - C 3 1.03 1.20 0.031 5. BD ( 1) C 3 - H 4 / 68. BD*( 1) C 1 - F 5 6.55 0.84 0.066 5. BD ( 1) C 3 - H 4 / 70. BD*( 1) C 3 - F 6 1.67 0.84 0.033 6. BD ( 1) C 3 - F 6 / 17. RY*( 1) C 1 0.55 1.71 0.027 6. BD ( 1) C 3 - F 6 / 31. RY*( 1) C 3 0.50 1.71 0.026 6. BD ( 1) C 3 - F 6 / 65. BD*( 1) C 1 - H 2 1.54 1.45 0.042 7. CR ( 1) C 1 / 31. RY*( 1) C 3 1.82 10.88 0.126 7. CR ( 1) C 1 / 32. RY*( 2) C 3 0.69 11.19 0.078 7. CR ( 1) C 1 / 36. RY*( 6) C 3 0.55 11.67 0.071 7. CR ( 1) C 1 / 66. BD*( 1) C 1 - C 3 1.76 10.79 0.124 7. CR ( 1) C 1 / 68. BD*( 1) C 1 - F 5 3.19 10.43 0.163 7. CR ( 1) C 1 / 69. BD*( 1) C 3 - H 4 0.76 10.61 0.081 7. CR ( 1) C 1 / 70. BD*( 1) C 3 - F 6 0.74 10.44 0.079 8. CR ( 1) C 3 / 17. RY*( 1) C 1 1.82 10.88 0.126 8. CR ( 1) C 3 / 18. RY*( 2) C 1 0.69 11.19 0.078 8. CR ( 1) C 3 / 22. RY*( 6) C 1 0.55 11.67 0.071 8. CR ( 1) C 3 / 65. BD*( 1) C 1 - H 2 0.76 10.61 0.081 8. CR ( 1) C 3 / 66. BD*( 1) C 1 - C 3 1.76 10.79 0.124 8. CR ( 1) C 3 / 68. BD*( 1) C 1 - F 5 0.74 10.43 0.079 8. CR ( 1) C 3 / 70. BD*( 1) C 3 - F 6 3.19 10.44 0.163 9. CR ( 1) F 5 / 17. RY*( 1) C 1 1.42 25.17 0.169 9. CR ( 1) F 5 / 18. RY*( 2) C 1 0.63 25.49 0.113 10. CR ( 1) F 6 / 31. RY*( 1) C 3 1.42 25.17 0.169 10. CR ( 1) F 6 / 32. RY*( 2) C 3 0.62 25.49 0.113 11. LP ( 1) F 5 / 17. RY*( 1) C 1 3.25 1.74 0.067 11. LP ( 1) F 5 / 18. RY*( 2) C 1 2.22 2.05 0.060 11. LP ( 1) F 5 / 65. BD*( 1) C 1 - H 2 0.89 1.48 0.032 11. LP ( 1) F 5 / 66. BD*( 1) C 1 - C 3 0.72 1.66 0.031 12. LP ( 2) F 5 / 17. RY*( 1) C 1 1.38 1.12 0.035 12. LP ( 2) F 5 / 65. BD*( 1) C 1 - H 2 6.88 0.86 0.069 12. LP ( 2) F 5 / 66. BD*( 1) C 1 - C 3 7.03 1.04 0.076 13. LP ( 3) F 5 / 19. RY*( 3) C 1 2.03 2.31 0.062 13. LP ( 3) F 5 / 21. RY*( 5) C 1 0.61 1.06 0.023 13. LP ( 3) F 5 / 67. BD*( 2) C 1 - C 3 23.18 0.42 0.090 14. LP ( 1) F 6 / 31. RY*( 1) C 3 3.25 1.74 0.067 14. LP ( 1) F 6 / 32. RY*( 2) C 3 2.22 2.05 0.060 14. LP ( 1) F 6 / 66. BD*( 1) C 1 - C 3 0.72 1.66 0.031 14. LP ( 1) F 6 / 69. BD*( 1) C 3 - H 4 0.89 1.48 0.032 15. LP ( 2) F 6 / 31. RY*( 1) C 3 1.38 1.12 0.035 15. LP ( 2) F 6 / 66. BD*( 1) C 1 - C 3 7.04 1.04 0.076 15. LP ( 2) F 6 / 69. BD*( 1) C 3 - H 4 6.88 0.86 0.069 16. LP ( 3) F 6 / 33. RY*( 3) C 3 2.03 2.31 0.062 16. LP ( 3) F 6 / 35. RY*( 5) C 3 0.61 1.06 0.023 16. LP ( 3) F 6 / 67. BD*( 2) C 1 - C 3 23.19 0.42 0.090 67. BD*( 2) C 1 - C 3 / 21. RY*( 5) C 1 0.66 0.65 0.066 67. BD*( 2) C 1 - C 3 / 35. RY*( 5) C 3 0.66 0.65 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2F2) 1. BD ( 1) C 1 - H 2 1.98232 -0.56741 70(v),32(v),68(g),66(g) 45(v) 2. BD ( 1) C 1 - C 3 1.99784 -0.78837 65(g),69(g) 3. BD ( 2) C 1 - C 3 1.99773 -0.31386 56(v),46(v) 4. BD ( 1) C 1 - F 5 1.99560 -0.99761 69(v),31(v),17(g) 5. BD ( 1) C 3 - H 4 1.98232 -0.56740 68(v),18(v),70(g),66(g) 55(v) 6. BD ( 1) C 3 - F 6 1.99561 -0.99771 65(v),17(v),31(g) 7. CR ( 1) C 1 1.99874 -10.16475 68(g),31(v),66(g),69(v) 70(v),32(v),36(v) 8. CR ( 1) C 3 1.99874 -10.16475 70(g),17(v),66(g),65(v) 68(v),18(v),22(v) 9. CR ( 1) F 5 1.99995 -24.46281 17(v),18(v) 10. CR ( 1) F 6 1.99994 -24.46282 31(v),32(v) 11. LP ( 1) F 5 1.99204 -1.03009 17(v),18(v),65(v),66(v) 12. LP ( 2) F 5 1.96607 -0.40888 66(v),65(v),17(v) 13. LP ( 3) F 5 1.91902 -0.40426 67(v),19(v),21(v) 14. LP ( 1) F 6 1.99204 -1.03008 31(v),32(v),69(v),66(v) 15. LP ( 2) F 6 1.96607 -0.40890 66(v),69(v),31(v) 16. LP ( 3) F 6 1.91900 -0.40428 67(v),33(v),35(v) 17. RY*( 1) C 1 0.00634 0.71171 18. RY*( 2) C 1 0.00489 1.02332 19. RY*( 3) C 1 0.00225 1.90694 20. RY*( 4) C 1 0.00120 1.98771 21. RY*( 5) C 1 0.00030 0.66070 22. RY*( 6) C 1 0.00028 1.50357 23. RY*( 7) C 1 0.00013 3.19678 24. RY*( 8) C 1 0.00001 2.82660 25. RY*( 9) C 1 0.00000 1.85711 26. RY*( 10) C 1 0.00001 2.28062 27. RY*( 1) H 2 0.00107 0.58368 28. RY*( 2) H 2 0.00017 2.19321 29. RY*( 3) H 2 0.00007 2.41696 30. RY*( 4) H 2 0.00002 2.96301 31. RY*( 1) C 3 0.00634 0.71165 32. RY*( 2) C 3 0.00489 1.02343 33. RY*( 3) C 3 0.00225 1.90709 34. RY*( 4) C 3 0.00120 1.98776 35. RY*( 5) C 3 0.00030 0.66060 36. RY*( 6) C 3 0.00028 1.50339 37. RY*( 7) C 3 0.00013 3.19656 38. RY*( 8) C 3 0.00000 1.85707 39. RY*( 9) C 3 0.00001 2.82630 40. RY*( 10) C 3 0.00001 2.28114 41. RY*( 1) H 4 0.00107 0.58367 42. RY*( 2) H 4 0.00017 2.19320 43. RY*( 3) H 4 0.00007 2.41697 44. RY*( 4) H 4 0.00002 2.96301 45. RY*( 1) F 5 0.00111 1.38757 46. RY*( 2) F 5 0.00111 1.28502 47. RY*( 3) F 5 0.00013 2.14034 48. RY*( 4) F 5 0.00001 1.27910 49. RY*( 5) F 5 0.00001 4.14942 50. RY*( 6) F 5 0.00002 2.12826 51. RY*( 7) F 5 0.00001 2.39297 52. RY*( 8) F 5 0.00001 2.17727 53. RY*( 9) F 5 0.00000 1.85387 54. RY*( 10) F 5 0.00000 1.95653 55. RY*( 1) F 6 0.00111 1.38757 56. RY*( 2) F 6 0.00111 1.28501 57. RY*( 3) F 6 0.00013 2.14039 58. RY*( 4) F 6 0.00001 4.14949 59. RY*( 5) F 6 0.00001 1.27916 60. RY*( 6) F 6 0.00002 2.12147 61. RY*( 7) F 6 0.00001 2.17706 62. RY*( 8) F 6 0.00000 1.84324 63. RY*( 9) F 6 0.00001 2.40017 64. RY*( 10) F 6 0.00000 1.96717 65. BD*( 1) C 1 - H 2 0.02163 0.44793 66. BD*( 1) C 1 - C 3 0.02687 0.63014 67. BD*( 2) C 1 - C 3 0.15660 0.01551 35(g),21(g) 68. BD*( 1) C 1 - F 5 0.01598 0.27024 69. BD*( 1) C 3 - H 4 0.02164 0.44791 70. BD*( 1) C 3 - F 6 0.01597 0.27029 ------------------------------- Total Lewis 31.70302 ( 99.0719%) Valence non-Lewis 0.25870 ( 0.8084%) Rydberg non-Lewis 0.03829 ( 0.1197%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|6-31G(d,p)|C2H2F2|MEA15|18- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,-2.6629282387,0 .3417466103,0.|H,-2.1665098364,-0.6214270486,0.|C,-1.9996358362,1.4909 870151,0.|H,-0.9172914955,1.5428427445,0.|F,-4.0043565822,0.2812591283 ,0.|F,-2.618206641,2.6827517003,0.||Version=EM64W-G09RevD.01|State=1-A '|HF=-277.0443231|RMSD=5.098e-009|RMSF=3.731e-005|Dipole=0.7384301,-0. 4261281,0.|Quadrupole=0.7751408,-0.0921934,-0.6829473,-0.7512115,0.,0. |PG=CS [SG(C2H2F2)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 13:03:40 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_cis_HFC=CHF_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6629282387,0.3417466103,0. H,0,-2.1665098364,-0.6214270486,0. C,0,-1.9996358362,1.4909870151,0. H,0,-0.9172914955,1.5428427445,0. F,0,-4.0043565822,0.2812591283,0. F,0,-2.618206641,2.6827517003,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3269 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3428 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0836 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3427 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7418 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.6847 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 122.5735 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.7347 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 122.5773 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 114.688 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.0 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 -2.662928 0.341747 0.000000 2 1 0 -2.166510 -0.621427 0.000000 3 6 0 -1.999636 1.490987 0.000000 4 1 0 -0.917291 1.542843 0.000000 5 9 0 -4.004357 0.281259 0.000000 6 9 0 -2.618207 2.682752 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083575 0.000000 3 C 1.326918 2.118995 0.000000 4 H 2.118934 2.498922 1.083586 0.000000 5 F 1.342791 2.047565 2.341441 3.334901 0.000000 6 F 2.341432 3.334910 1.342733 2.047561 2.772829 6 6 F 0.000000 Stoichiometry C2H2F2 Framework group CS[SG(C2H2F2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872926 -0.118444 0.000000 2 1 0 -1.944890 0.039756 0.000000 3 6 0 0.000000 0.880912 0.000000 4 1 0 -0.301011 1.921849 0.000000 5 9 0 -0.496282 -1.407330 0.000000 6 9 0 1.327778 0.681062 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1797778 5.8259394 4.5691104 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 126 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.3632175530 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.26D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\1styearmodelinglab\MAllen_cis_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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4768016. 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) = -277.044323064 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -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=4736526. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 4.11D-15 4.76D-09 XBig12= 2.13D+01 3.44D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.11D-15 4.76D-09 XBig12= 3.46D+00 4.68D-01. 18 vectors produced by pass 2 Test12= 4.11D-15 4.76D-09 XBig12= 3.86D-02 5.35D-02. 18 vectors produced by pass 3 Test12= 4.11D-15 4.76D-09 XBig12= 1.93D-04 3.39D-03. 18 vectors produced by pass 4 Test12= 4.11D-15 4.76D-09 XBig12= 4.40D-07 2.01D-04. 14 vectors produced by pass 5 Test12= 4.11D-15 4.76D-09 XBig12= 2.68D-10 4.64D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 4.76D-09 XBig12= 1.90D-13 8.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.31D-15 Solved reduced A of dimension 107 with 21 vectors. Isotropic polarizability for W= 0.000000 21.40 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.71100 -24.71098 -10.27404 -10.27313 -1.22799 Alpha occ. eigenvalues -- -1.21558 -0.77729 -0.61705 -0.54949 -0.53352 Alpha occ. eigenvalues -- -0.47954 -0.47109 -0.44009 -0.39825 -0.36851 Alpha occ. eigenvalues -- -0.25444 Alpha virt. eigenvalues -- 0.02250 0.07870 0.12318 0.13989 0.27073 Alpha virt. eigenvalues -- 0.39172 0.48023 0.51102 0.53959 0.59932 Alpha virt. eigenvalues -- 0.60308 0.63564 0.78544 0.83097 0.93749 Alpha virt. eigenvalues -- 1.03894 1.08954 1.17281 1.23043 1.24303 Alpha virt. eigenvalues -- 1.30778 1.35134 1.38903 1.41995 1.52534 Alpha virt. eigenvalues -- 1.59763 1.74851 1.76092 1.76265 1.79700 Alpha virt. eigenvalues -- 1.84839 1.85049 1.87371 2.00558 2.03018 Alpha virt. eigenvalues -- 2.04077 2.14967 2.18522 2.30467 2.39947 Alpha virt. eigenvalues -- 2.43116 2.63978 2.64993 2.65324 2.75381 Alpha virt. eigenvalues -- 2.97131 3.10561 3.18264 3.21877 3.64175 Alpha virt. eigenvalues -- 4.01515 4.19232 4.39200 5.01487 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.71100 -24.71098 -10.27404 -10.27313 -1.22799 1 1 C 1S 0.00001 -0.00001 0.69985 0.70418 -0.05088 2 2S 0.00015 0.00026 0.03380 0.03480 0.09142 3 2PX -0.00001 0.00020 0.00012 0.00049 0.03373 4 2PY 0.00002 -0.00066 -0.00118 -0.00084 -0.06379 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00053 -0.00018 -0.00419 -0.01121 0.03298 7 3PX -0.00025 -0.00002 0.00054 -0.00082 0.00049 8 3PY -0.00044 0.00080 -0.00032 -0.00348 -0.00024 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00013 0.00009 -0.00668 -0.00612 -0.00525 11 4YY -0.00010 0.00046 -0.00607 -0.00565 0.01257 12 4ZZ 0.00004 -0.00004 -0.00697 -0.00676 -0.00932 13 4XY -0.00004 -0.00013 -0.00003 -0.00009 -0.00515 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 -0.00002 -0.00032 -0.00020 0.01180 17 2S -0.00009 -0.00010 0.00148 0.00158 -0.00069 18 3PX 0.00003 -0.00009 0.00003 -0.00017 0.00285 19 3PY 0.00000 0.00002 0.00015 0.00018 -0.00150 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S -0.00001 0.00001 0.70380 -0.70024 -0.05100 22 2S 0.00023 0.00019 0.03400 -0.03461 0.09164 23 2PX 0.00067 0.00010 0.00119 -0.00089 0.06800 24 2PY -0.00011 -0.00001 0.00004 0.00037 -0.02485 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00008 -0.00056 -0.00425 0.01119 0.03302 27 3PX -0.00085 0.00026 0.00041 -0.00334 0.00028 28 3PY -0.00014 0.00029 -0.00048 -0.00128 -0.00039 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00049 -0.00001 -0.00611 0.00561 0.01348 31 4YY 0.00009 -0.00012 -0.00671 0.00610 -0.00617 32 4ZZ -0.00005 0.00003 -0.00701 0.00672 -0.00935 33 4XY -0.00006 -0.00004 0.00006 0.00002 -0.00224 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 -0.00003 0.00004 -0.00032 0.00020 0.01183 37 2S -0.00009 -0.00010 0.00149 -0.00157 -0.00071 38 3PX -0.00003 0.00000 -0.00014 0.00020 0.00188 39 3PY 0.00009 -0.00002 -0.00005 -0.00014 -0.00263 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S -0.08496 0.98935 0.00000 0.00008 -0.15428 42 2S -0.00156 0.01956 0.00029 0.00080 0.34689 43 2PX 0.00002 -0.00021 -0.00005 -0.00005 -0.01843 44 2PY -0.00005 0.00075 0.00007 0.00011 0.06894 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00171 0.01515 -0.00089 -0.00247 0.31547 47 3PX 0.00003 0.00009 0.00046 0.00059 -0.00800 48 3PY 0.00001 -0.00042 -0.00113 -0.00143 0.03330 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00079 -0.00798 0.00018 0.00051 0.00687 51 4YY 0.00084 -0.00841 -0.00046 -0.00034 0.01878 52 4ZZ 0.00081 -0.00795 0.00033 0.00075 0.00520 53 4XY -0.00001 0.00015 0.00035 0.00032 -0.00374 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 0.98935 0.08501 0.00000 -0.00008 -0.15475 57 2S 0.01954 0.00180 0.00030 -0.00080 0.34794 58 2PX -0.00077 -0.00008 -0.00008 0.00012 -0.07100 59 2PY 0.00011 0.00000 0.00004 -0.00004 0.00903 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.01522 0.00090 -0.00091 0.00247 0.31646 62 3PX 0.00042 0.00007 0.00119 -0.00149 -0.03418 63 3PY -0.00003 -0.00003 -0.00030 0.00039 0.00347 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX -0.00845 -0.00061 -0.00053 0.00039 0.01949 66 4YY -0.00797 -0.00058 0.00025 -0.00057 0.00624 67 4ZZ -0.00797 -0.00056 0.00034 -0.00075 0.00522 68 4XY 0.00008 0.00002 0.00024 -0.00018 -0.00178 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 O O O O O Eigenvalues -- -1.21558 -0.77729 -0.61705 -0.54949 -0.53352 1 1 C 1S -0.04034 -0.15130 -0.10412 0.00666 -0.00549 2 2S 0.07235 0.30894 0.22135 -0.00999 0.00298 3 2PX 0.01224 0.06851 -0.10915 0.27258 0.14023 4 2PY -0.08028 0.13922 -0.10827 -0.09411 0.27346 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01161 0.19657 0.18553 -0.03396 -0.00106 7 3PX -0.02272 -0.00566 -0.06021 0.08734 0.05056 8 3PY 0.00323 0.03324 0.01400 -0.01912 0.06242 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01206 -0.00132 -0.00590 0.00048 0.00232 11 4YY 0.01252 -0.00676 -0.00236 0.00207 -0.01506 12 4ZZ -0.00778 -0.01481 -0.01104 -0.00117 0.00170 13 4XY -0.01051 0.01111 -0.00796 -0.00491 0.00917 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 0.01027 0.08834 0.13133 -0.14673 -0.04704 17 2S -0.00807 0.01591 0.04912 -0.09535 -0.02477 18 3PX 0.00359 0.00935 0.00941 -0.00648 -0.00048 19 3PY -0.00189 0.00028 -0.00409 -0.00014 0.00565 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.04020 -0.15131 0.10411 0.00667 -0.00552 22 2S -0.07208 0.30894 -0.22134 -0.01002 0.00304 23 2PX -0.08100 -0.12875 -0.09266 0.12993 -0.25216 24 2PY 0.00125 -0.08660 -0.12272 -0.25750 -0.17565 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.01151 0.19657 -0.18551 -0.03397 -0.00100 27 3PX 0.00626 -0.03370 0.02197 0.03068 -0.05505 28 3PY -0.02208 0.00114 -0.05778 -0.08401 -0.05849 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.01446 -0.00922 0.00058 0.00318 -0.01687 31 4YY 0.01402 0.00115 0.00767 -0.00062 0.00413 32 4ZZ 0.00776 -0.01481 0.01104 -0.00117 0.00170 33 4XY 0.00634 0.00987 0.00713 -0.00449 0.00616 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 -0.01023 0.08834 -0.13131 -0.14677 -0.04695 37 2S 0.00807 0.01591 -0.04911 -0.09538 -0.02470 38 3PX -0.00235 0.00099 -0.00532 -0.00073 -0.00566 39 3PY 0.00329 -0.00931 0.00877 0.00644 -0.00029 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 F 1S -0.15904 0.05094 0.05241 0.02477 -0.03406 42 2S 0.35519 -0.11580 -0.11179 -0.04337 0.04851 43 2PX -0.02113 -0.00892 -0.13044 0.12690 0.24569 44 2PY 0.06586 0.10129 0.24407 0.24574 -0.25403 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.33786 -0.14589 -0.17910 -0.10980 0.17018 47 3PX -0.01004 -0.00571 -0.07556 0.08508 0.15352 48 3PY 0.03391 0.06525 0.14763 0.14798 -0.14209 49 3PZ 0.00000 0.00000 0.00000 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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 0.62623 62 3PX 0.00000 0.23502 63 3PY 0.00000 0.00000 0.40181 64 3PZ 0.00000 0.00000 0.00000 0.42134 65 4XX 0.00194 0.00000 0.00000 0.00000 0.00416 66 4YY 0.00245 0.00000 0.00000 0.00000 0.00030 67 4ZZ 0.00290 0.00000 0.00000 0.00000 0.00030 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 0.00064 67 4ZZ 0.00017 0.00050 68 4XY 0.00000 0.00000 0.00106 69 4XZ 0.00000 0.00000 0.00000 0.00126 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70905 3 2PX 0.76630 4 2PY 0.58210 5 2PZ 0.64526 6 3S 0.44667 7 3PX 0.19270 8 3PY 0.06069 9 3PZ 0.42878 10 4XX 0.00042 11 4YY 0.00821 12 4ZZ -0.02603 13 4XY 0.02070 14 4XZ 0.00258 15 4YZ 0.01594 16 2 H 1S 0.53579 17 2S 0.34169 18 3PX 0.00851 19 3PY 0.00151 20 3PZ 0.00316 21 3 C 1S 1.99171 22 2S 0.70905 23 2PX 0.56416 24 2PY 0.78428 25 2PZ 0.64525 26 3S 0.44665 27 3PX 0.05869 28 3PY 0.19469 29 3PZ 0.42876 30 4XX 0.00816 31 4YY 0.00023 32 4ZZ -0.02603 33 4XY 0.02094 34 4XZ 0.01532 35 4YZ 0.00321 36 4 H 1S 0.53578 37 2S 0.34170 38 3PX 0.00195 39 3PY 0.00807 40 3PZ 0.00316 41 5 F 1S 1.99321 42 2S 0.95039 43 2PX 1.18510 44 2PY 0.94612 45 2PZ 1.17877 46 3S 0.96498 47 3PX 0.70301 48 3PY 0.56425 49 3PZ 0.72065 50 4XX 0.00907 51 4YY 0.03186 52 4ZZ 0.00741 53 4XY 0.00460 54 4XZ 0.00035 55 4YZ 0.00454 56 6 F 1S 1.99321 57 2S 0.95040 58 2PX 0.93126 59 2PY 1.19999 60 2PZ 1.17877 61 3S 0.96495 62 3PX 0.55309 63 3PY 0.71414 64 3PZ 0.72063 65 4XX 0.03344 66 4YY 0.00783 67 4ZZ 0.00742 68 4XY 0.00425 69 4XZ 0.00479 70 4YZ 0.00010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.790900 0.369000 0.496854 -0.064762 0.293960 -0.040889 2 H 0.369000 0.615733 -0.064757 0.003443 -0.034498 0.001726 3 C 0.496854 -0.064757 4.790859 0.368991 -0.040885 0.293994 4 H -0.064762 0.003443 0.368991 0.615761 0.001727 -0.034500 5 F 0.293960 -0.034498 -0.040885 0.001727 9.043796 0.000208 6 F -0.040889 0.001726 0.293994 -0.034500 0.000208 9.043727 Mulliken charges: 1 1 C 0.154937 2 H 0.109353 3 C 0.154944 4 H 0.109341 5 F -0.264309 6 F -0.264266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264290 3 C 0.264284 5 F -0.264309 6 F -0.264266 APT charges: 1 1 C 0.398829 2 H 0.044794 3 C 0.398888 4 H 0.044775 5 F -0.443644 6 F -0.443642 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.443623 3 C 0.443663 5 F -0.443644 6 F -0.443642 Electronic spatial extent (au): = 249.9973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6320 Y= 1.4257 Z= 0.0000 Tot= 2.1670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2653 YY= -20.5798 ZZ= -21.8005 XY= -1.1560 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6165 YY= 0.3021 ZZ= -0.9186 XY= -1.1560 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8617 YYY= 0.1455 ZZZ= 0.0000 XYY= 2.1504 XXY= -2.7761 XXZ= 0.0000 XZZ= 2.9433 YZZ= -2.5706 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.4923 YYYY= -116.8551 ZZZZ= -17.6391 XXXY= -23.8696 XXXZ= 0.0000 YYYX= -25.3424 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.2737 XXZZ= -22.0440 YYZZ= -23.9693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.0916 N-N= 1.133632175530D+02 E-N=-8.823752739840D+02 KE= 2.750228831319D+02 Symmetry A' KE= 2.600572418933D+02 Symmetry A" KE= 1.496564123863D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.710997 37.082770 2 O -24.710977 37.083081 3 O -10.274038 15.875640 4 O -10.273129 15.890569 5 O -1.227988 3.569609 6 O -1.215582 3.719100 7 O -0.777289 2.010448 8 O -0.617048 2.379817 9 O -0.549494 1.811288 10 O -0.533525 2.546860 11 O -0.479542 2.293739 12 O -0.471093 2.470892 13 O -0.440094 3.012652 14 O -0.398253 3.015718 15 O -0.368507 2.749980 16 O -0.254441 1.999277 17 V 0.022495 1.831166 18 V 0.078699 2.190211 19 V 0.123175 1.357619 20 V 0.139890 1.569607 21 V 0.270729 2.200028 22 V 0.391721 2.252445 23 V 0.480227 2.129578 24 V 0.511016 1.927011 25 V 0.539593 1.821324 26 V 0.599323 2.837209 27 V 0.603077 2.118506 28 V 0.635645 2.129852 29 V 0.785442 2.593762 30 V 0.830965 2.356738 31 V 0.937485 2.763641 32 V 1.038943 2.189369 33 V 1.089539 3.195238 34 V 1.172813 4.313357 35 V 1.230426 3.355539 36 V 1.243033 4.451080 37 V 1.307777 2.462947 38 V 1.351337 3.987399 39 V 1.389029 4.270327 40 V 1.419949 2.759172 41 V 1.525341 2.671573 42 V 1.597631 3.403696 43 V 1.748514 3.218349 44 V 1.760924 3.265781 45 V 1.762647 3.270220 46 V 1.797003 2.803150 47 V 1.848392 2.827502 48 V 1.850487 3.310623 49 V 1.873710 3.443044 50 V 2.005581 3.464882 51 V 2.030181 3.188223 52 V 2.040773 3.184019 53 V 2.149668 3.356085 54 V 2.185219 3.361641 55 V 2.304672 3.499171 56 V 2.399468 3.408150 57 V 2.431161 4.085540 58 V 2.639781 3.875610 59 V 2.649927 3.766398 60 V 2.653242 4.827391 61 V 2.753811 4.056225 62 V 2.971314 5.610131 63 V 3.105607 5.804092 64 V 3.182643 4.928160 65 V 3.218769 4.924162 66 V 3.641747 5.570624 67 V 4.015148 11.269628 68 V 4.192322 10.243889 69 V 4.392003 10.686831 70 V 5.014874 11.985845 Total kinetic energy from orbitals= 2.750228831319D+02 Exact polarizability: 25.702 4.938 27.043 0.000 0.000 11.460 Approx polarizability: 38.641 10.604 41.519 0.000 0.000 15.585 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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) 1.99873 -10.16436 2 C 1 S Val( 2S) 0.96691 -0.24318 3 C 1 S Ryd( 3S) 0.00238 1.05961 4 C 1 S Ryd( 4S) 0.00024 3.82553 5 C 1 px Val( 2p) 1.12610 -0.07296 6 C 1 px Ryd( 3p) 0.00454 0.81627 7 C 1 py Val( 2p) 0.68394 -0.05125 8 C 1 py Ryd( 3p) 0.00855 0.61948 9 C 1 pz Val( 2p) 1.07490 -0.14700 10 C 1 pz Ryd( 3p) 0.00208 0.55118 11 C 1 dxy Ryd( 3d) 0.00166 2.42184 12 C 1 dxz Ryd( 3d) 0.00040 1.88684 13 C 1 dyz Ryd( 3d) 0.00234 1.98456 14 C 1 dx2y2 Ryd( 3d) 0.00171 2.53924 15 C 1 dz2 Ryd( 3d) 0.00049 2.28543 16 H 2 S Val( 1S) 0.79530 0.03906 17 H 2 S Ryd( 2S) 0.00105 0.57985 18 H 2 px Ryd( 2p) 0.00047 2.98030 19 H 2 py Ryd( 2p) 0.00007 2.41043 20 H 2 pz Ryd( 2p) 0.00017 2.19321 21 C 3 S Cor( 1S) 1.99873 -10.16436 22 C 3 S Val( 2S) 0.96688 -0.24317 23 C 3 S Ryd( 3S) 0.00238 1.05966 24 C 3 S Ryd( 4S) 0.00024 3.82541 25 C 3 px Val( 2p) 0.65965 -0.04994 26 C 3 px Ryd( 3p) 0.00851 0.64501 27 C 3 py Val( 2p) 1.15041 -0.07427 28 C 3 py Ryd( 3p) 0.00459 0.79070 29 C 3 pz Val( 2p) 1.07488 -0.14700 30 C 3 pz Ryd( 3p) 0.00208 0.55117 31 C 3 dxy Ryd( 3d) 0.00168 2.46798 32 C 3 dxz Ryd( 3d) 0.00228 1.97889 33 C 3 dyz Ryd( 3d) 0.00047 1.89253 34 C 3 dx2y2 Ryd( 3d) 0.00170 2.49311 35 C 3 dz2 Ryd( 3d) 0.00049 2.28543 36 H 4 S Val( 1S) 0.79531 0.03904 37 H 4 S Ryd( 2S) 0.00105 0.57987 38 H 4 px Ryd( 2p) 0.00008 2.45045 39 H 4 py Ryd( 2p) 0.00045 2.94025 40 H 4 pz Ryd( 2p) 0.00017 2.19320 41 F 5 S Cor( 1S) 1.99995 -24.46229 42 F 5 S Val( 2S) 1.83578 -1.25850 43 F 5 S Ryd( 3S) 0.00055 2.39103 44 F 5 S Ryd( 4S) 0.00002 3.94923 45 F 5 px Val( 2p) 1.93758 -0.40635 46 F 5 px Ryd( 3p) 0.00099 1.40313 47 F 5 py Val( 2p) 1.63024 -0.41802 48 F 5 py Ryd( 3p) 0.00011 1.29189 49 F 5 pz Val( 2p) 1.91754 -0.40350 50 F 5 pz Ryd( 3p) 0.00104 1.24572 51 F 5 dxy Ryd( 3d) 0.00115 2.20317 52 F 5 dxz Ryd( 3d) 0.00014 1.85407 53 F 5 dyz Ryd( 3d) 0.00141 1.99488 54 F 5 dx2y2 Ryd( 3d) 0.00115 2.34611 55 F 5 dz2 Ryd( 3d) 0.00034 2.07172 56 F 6 S Cor( 1S) 1.99995 -24.46230 57 F 6 S Val( 2S) 1.83576 -1.25852 58 F 6 S Ryd( 3S) 0.00055 2.39118 59 F 6 S Ryd( 4S) 0.00002 3.94940 60 F 6 px Val( 2p) 1.61024 -0.41872 61 F 6 px Ryd( 3p) 0.00007 1.28538 62 F 6 py Val( 2p) 1.95759 -0.40570 63 F 6 py Ryd( 3p) 0.00104 1.40962 64 F 6 pz Val( 2p) 1.91752 -0.40352 65 F 6 pz Ryd( 3p) 0.00104 1.24571 66 F 6 dxy Ryd( 3d) 0.00117 2.13885 67 F 6 dxz Ryd( 3d) 0.00151 2.00555 68 F 6 dyz Ryd( 3d) 0.00005 1.84339 69 F 6 dx2y2 Ryd( 3d) 0.00113 2.41051 70 F 6 dz2 Ryd( 3d) 0.00034 2.07173 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 0.12502 1.99873 3.85184 0.02441 5.87498 H 2 0.20296 0.00000 0.79530 0.00175 0.79704 C 3 0.12504 1.99873 3.85182 0.02441 5.87496 H 4 0.20295 0.00000 0.79531 0.00175 0.79705 F 5 -0.32799 1.99995 7.32114 0.00691 9.32799 F 6 -0.32797 1.99995 7.32111 0.00691 9.32797 ======================================================================= * Total * 0.00000 7.99735 23.93652 0.06613 32.00000 Natural Population -------------------------------------------------------- Core 7.99735 ( 99.9669% of 8) Valence 23.93652 ( 99.7355% of 24) Natural Minimal Basis 31.93387 ( 99.7933% of 32) Natural Rydberg Basis 0.06613 ( 0.2067% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.88)3p( 0.02)3d( 0.01) H 2 1S( 0.80) C 3 [core]2S( 0.97)2p( 2.88)3p( 0.02)3d( 0.01) H 4 1S( 0.80) 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 31.70302 0.29698 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 23.70566 ( 98.774% of 24) ================== ============================ Total Lewis 31.70302 ( 99.072% of 32) ----------------------------------------------------- Valence non-Lewis 0.25870 ( 0.808% of 32) Rydberg non-Lewis 0.03829 ( 0.120% of 32) ================== ============================ Total non-Lewis 0.29698 ( 0.928% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98232) BD ( 1) C 1 - H 2 ( 60.52%) 0.7779* C 1 s( 34.44%)p 1.90( 65.51%)d 0.00( 0.05%) 0.0004 -0.5863 -0.0248 0.0002 0.8036 -0.0044 -0.0962 0.0127 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0186 0.0097 ( 39.48%) 0.6283* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0226 0.0025 0.0000 2. (1.99784) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 41.94%)p 1.38( 58.02%)d 0.00( 0.05%) 0.0000 0.6475 -0.0121 0.0041 0.5365 0.0190 0.5399 0.0217 0.0000 0.0000 0.0198 0.0000 0.0000 0.0034 -0.0077 ( 50.00%) 0.7071* C 3 s( 41.94%)p 1.38( 58.02%)d 0.00( 0.05%) 0.0000 0.6475 -0.0121 0.0041 -0.4628 -0.0189 -0.6043 -0.0217 0.0000 0.0000 0.0182 0.0000 0.0000 -0.0086 -0.0077 3. (1.99773) 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 -0.0350 0.0000 0.0183 0.0244 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 -0.0350 0.0000 -0.0217 -0.0215 0.0000 0.0000 4. (1.99560) BD ( 1) C 1 - F 5 ( 27.64%) 0.5257* C 1 s( 23.65%)p 3.22( 76.08%)d 0.01( 0.27%) 0.0001 -0.4852 0.0312 0.0108 -0.2541 -0.0087 0.8318 0.0651 0.0000 0.0000 0.0270 0.0000 0.0000 0.0379 0.0222 ( 72.36%) 0.8507* F 5 s( 28.75%)p 2.48( 71.16%)d 0.00( 0.10%) 0.0000 -0.5359 0.0151 -0.0008 0.2351 -0.0030 -0.8101 0.0027 0.0000 0.0000 0.0138 0.0000 0.0000 0.0234 0.0147 5. (1.98232) BD ( 1) C 3 - H 4 ( 60.52%) 0.7779* C 3 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.05%) -0.0004 0.5863 0.0248 -0.0002 -0.2034 0.0132 0.7833 -0.0027 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0168 -0.0097 ( 39.48%) 0.6283* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0056 -0.0220 0.0000 6. (1.99561) BD ( 1) C 3 - F 6 ( 27.64%) 0.5257* C 3 s( 23.65%)p 3.22( 76.08%)d 0.01( 0.27%) 0.0001 -0.4852 0.0312 0.0108 -0.8584 -0.0657 0.1399 -0.0001 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0438 0.0222 ( 72.36%) 0.8507* F 6 s( 28.75%)p 2.48( 71.16%)d 0.00( 0.10%) 0.0000 -0.5360 0.0151 -0.0008 0.8344 -0.0030 -0.1240 0.0026 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0262 0.0147 7. (1.99874) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99874) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 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. (1.99994) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99204) LP ( 1) F 5 s( 70.93%)p 0.41( 29.06%)d 0.00( 0.00%) -0.0001 0.8422 0.0071 -0.0004 0.2149 -0.0016 -0.4944 0.0034 0.0000 0.0000 0.0039 0.0000 0.0000 0.0032 0.0026 12. (1.96607) LP ( 2) F 5 s( 0.34%)p99.99( 99.61%)d 0.16( 0.06%) 0.0000 0.0579 -0.0030 -0.0005 -0.9476 -0.0007 -0.3133 0.0003 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0122 -0.0003 13. (1.91902) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0036 0.0000 -0.0084 0.0262 0.0000 0.0000 14. (1.99204) LP ( 1) F 6 s( 70.93%)p 0.41( 29.07%)d 0.00( 0.00%) -0.0001 0.8422 0.0071 -0.0004 0.5189 -0.0036 -0.1464 0.0011 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0041 0.0026 15. (1.96607) LP ( 2) F 6 s( 0.34%)p99.99( 99.61%)d 0.16( 0.06%) 0.0000 0.0579 -0.0030 -0.0005 0.1830 -0.0004 0.9811 0.0007 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0064 -0.0003 16. (1.91900) LP ( 3) F 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0036 0.0000 -0.0271 0.0048 0.0000 0.0000 17. (0.00634) RY*( 1) C 1 s( 1.17%)p78.08( 91.10%)d 6.63( 7.74%) 0.0000 0.0201 0.0901 -0.0560 -0.0083 0.2540 -0.0666 0.9176 0.0000 0.0000 0.2448 0.0000 0.0000 -0.1191 0.0569 18. (0.00489) RY*( 2) C 1 s( 12.22%)p 6.62( 80.92%)d 0.56( 6.86%) 0.0000 0.0239 0.3356 -0.0948 0.0196 -0.8577 -0.0121 0.2702 0.0000 0.0000 -0.2556 0.0000 0.0000 0.0082 -0.0565 19. (0.00225) RY*( 3) C 1 s( 0.00%)p 1.00( 5.12%)d18.54( 94.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.2258 0.0000 -0.0901 0.9699 0.0000 0.0000 20. (0.00120) RY*( 4) C 1 s( 24.97%)p 0.42( 10.48%)d 2.59( 64.55%) 0.0000 0.0034 0.4854 0.1188 0.0325 0.3147 -0.0302 0.0614 0.0000 0.0000 -0.3775 0.0000 0.0000 0.7086 0.0299 21. (0.00030) RY*( 5) C 1 s( 0.00%)p 1.00( 91.44%)d 0.09( 8.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.9556 0.0000 0.2113 -0.2024 0.0000 0.0000 22. (0.00028) RY*( 6) C 1 s( 61.20%)p 0.12( 7.50%)d 0.51( 31.30%) 0.0000 -0.0020 0.7820 0.0230 0.0174 0.0787 -0.0054 -0.2616 0.0000 0.0000 0.4713 0.0000 0.0000 -0.3013 -0.0103 23. (0.00013) RY*( 7) C 1 s( 60.44%)p 0.02( 1.33%)d 0.63( 38.23%) 0.0000 -0.0011 0.0741 0.7739 -0.0056 0.0887 0.0148 0.0720 0.0000 0.0000 -0.4235 0.0000 0.0000 -0.4502 -0.0153 24. (0.00001) RY*( 8) C 1 s( 39.91%)p 0.21( 8.39%)d 1.30( 51.69%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 3.54%)d27.29( 96.46%) 26. (0.00001) RY*(10) C 1 s( 0.06%)p11.91( 0.67%)d99.99( 99.27%) 27. (0.00107) RY*( 1) H 2 s( 99.02%)p 0.01( 0.98%) -0.0025 0.9951 -0.0594 -0.0791 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( 0.94%)p99.99( 99.06%) 30. (0.00002) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 31. (0.00634) RY*( 1) C 3 s( 1.17%)p77.81( 91.10%)d 6.60( 7.73%) 0.0000 0.0201 0.0903 -0.0561 0.0649 -0.8752 0.0171 -0.3747 0.0000 0.0000 0.2676 0.0000 0.0000 0.0496 0.0568 32. (0.00489) RY*( 2) C 3 s( 12.21%)p 6.62( 80.92%)d 0.56( 6.87%) 0.0000 0.0239 0.3355 -0.0948 0.0146 -0.3827 -0.0178 0.8137 0.0000 0.0000 -0.2487 0.0000 0.0000 0.0601 -0.0565 33. (0.00225) RY*( 3) C 3 s( 0.00%)p 1.00( 5.11%)d18.56( 94.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 -0.2256 0.0000 0.9732 0.0412 0.0000 0.0000 34. (0.00120) RY*( 4) C 3 s( 24.96%)p 0.42( 10.48%)d 2.59( 64.55%) 0.0000 0.0034 0.4853 0.1188 0.0343 -0.0185 -0.0282 -0.3202 0.0000 0.0000 -0.5528 0.0000 0.0000 -0.5823 0.0299 35. (0.00030) RY*( 5) C 3 s( 0.00%)p 1.00( 91.44%)d 0.09( 8.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.9556 0.0000 0.2288 -0.1822 0.0000 0.0000 36. (0.00028) RY*( 6) C 3 s( 61.21%)p 0.12( 7.50%)d 0.51( 31.29%) 0.0000 -0.0020 0.7820 0.0232 0.0077 0.2698 -0.0165 -0.0428 0.0000 0.0000 0.5345 0.0000 0.0000 0.1648 -0.0103 37. (0.00013) RY*( 7) C 3 s( 60.43%)p 0.02( 1.33%)d 0.63( 38.24%) 0.0000 -0.0011 0.0740 0.7738 -0.0155 -0.0594 0.0036 -0.0975 0.0000 0.0000 -0.2883 0.0000 0.0000 0.5469 -0.0153 38. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 3.54%)d27.28( 96.46%) 39. (0.00001) RY*( 9) C 3 s( 39.92%)p 0.21( 8.38%)d 1.29( 51.70%) 40. (0.00001) RY*(10) C 3 s( 0.06%)p11.74( 0.68%)d99.99( 99.26%) 41. (0.00107) RY*( 1) H 4 s( 99.02%)p 0.01( 0.98%) -0.0025 0.9951 0.0703 0.0695 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( 0.94%)p99.99( 99.06%) 44. (0.00002) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 45. (0.00111) RY*( 1) F 5 s( 0.05%)p99.99( 94.37%)d99.99( 5.57%) 0.0000 -0.0001 -0.0060 0.0224 -0.0047 -0.9390 -0.0009 -0.2489 0.0000 0.0000 0.1670 0.0000 0.0000 -0.1668 -0.0065 46. (0.00111) RY*( 2) F 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.9574 0.0000 0.0259 -0.2875 0.0000 0.0000 47. (0.00013) RY*( 3) F 5 s( 89.16%)p 0.00( 0.31%)d 0.12( 10.53%) 0.0000 0.0025 0.9119 0.2451 -0.0023 -0.0537 0.0158 -0.0012 0.0000 0.0000 -0.2425 0.0000 0.0000 0.0531 0.2089 48. (0.00001) RY*( 4) F 5 s( 0.01%)p99.99( 99.98%)d 0.12( 0.00%) 49. (0.00001) RY*( 5) F 5 s( 99.69%)p 0.00( 0.06%)d 0.00( 0.25%) 50. (0.00002) RY*( 6) F 5 s( 5.93%)p 0.46( 2.75%)d15.39( 91.32%) 51. (0.00001) RY*( 7) F 5 s( 0.28%)p 9.69( 2.68%)d99.99( 97.05%) 52. (0.00001) RY*( 8) F 5 s( 4.86%)p 0.00( 0.01%)d19.56( 95.12%) 53. (0.00000) RY*( 9) F 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 54. (0.00000) RY*(10) F 5 s( 0.00%)p 1.00( 8.34%)d10.99( 91.66%) 55. (0.00111) RY*( 1) F 6 s( 0.05%)p99.99( 94.37%)d99.99( 5.57%) 0.0000 -0.0001 -0.0060 0.0224 0.0002 0.1203 0.0048 0.9640 0.0000 0.0000 0.2054 0.0000 0.0000 0.1162 -0.0065 56. (0.00111) RY*( 2) F 6 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.9574 0.0000 0.2883 0.0130 0.0000 0.0000 57. (0.00013) RY*( 3) F 6 s( 89.15%)p 0.00( 0.31%)d 0.12( 10.54%) 0.0000 0.0025 0.9118 0.2451 -0.0160 -0.0060 0.0001 0.0533 0.0000 0.0000 -0.2480 0.0000 0.0000 0.0135 0.2090 58. (0.00001) RY*( 4) F 6 s( 99.69%)p 0.00( 0.06%)d 0.00( 0.25%) 59. (0.00001) RY*( 5) F 6 s( 0.01%)p99.99( 99.98%)d 0.12( 0.00%) 60. (0.00002) RY*( 6) F 6 s( 6.19%)p 0.65( 4.05%)d14.50( 89.76%) 61. (0.00001) RY*( 7) F 6 s( 4.87%)p 0.00( 0.01%)d19.54( 95.12%) 62. (0.00000) RY*( 8) F 6 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 63. (0.00001) RY*( 9) F 6 s( 0.03%)p52.98( 1.37%)d99.99( 98.60%) 64. (0.00000) RY*(10) F 6 s( 0.00%)p 1.00( 8.39%)d10.92( 91.61%) 65. (0.02163) BD*( 1) C 1 - H 2 ( 39.48%) 0.6283* C 1 s( 34.44%)p 1.90( 65.51%)d 0.00( 0.05%) -0.0004 0.5863 0.0248 -0.0002 -0.8036 0.0044 0.0962 -0.0127 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0186 -0.0097 ( 60.52%) -0.7779* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0037 0.0226 -0.0025 0.0000 66. (0.02687) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 41.94%)p 1.38( 58.02%)d 0.00( 0.05%) 0.0000 0.6475 -0.0121 0.0041 0.5365 0.0190 0.5399 0.0217 0.0000 0.0000 0.0198 0.0000 0.0000 0.0034 -0.0077 ( 50.00%) -0.7071* C 3 s( 41.94%)p 1.38( 58.02%)d 0.00( 0.05%) 0.0000 0.6475 -0.0121 0.0041 -0.4628 -0.0189 -0.6043 -0.0217 0.0000 0.0000 0.0182 0.0000 0.0000 -0.0086 -0.0077 67. (0.15660) 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 0.0350 0.0000 -0.0183 -0.0244 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 0.0350 0.0000 0.0217 0.0215 0.0000 0.0000 68. (0.01598) BD*( 1) C 1 - F 5 ( 72.36%) 0.8507* C 1 s( 23.65%)p 3.22( 76.08%)d 0.01( 0.27%) 0.0001 -0.4852 0.0312 0.0108 -0.2541 -0.0087 0.8318 0.0651 0.0000 0.0000 0.0270 0.0000 0.0000 0.0379 0.0222 ( 27.64%) -0.5257* F 5 s( 28.75%)p 2.48( 71.16%)d 0.00( 0.10%) 0.0000 -0.5359 0.0151 -0.0008 0.2351 -0.0030 -0.8101 0.0027 0.0000 0.0000 0.0138 0.0000 0.0000 0.0234 0.0147 69. (0.02164) BD*( 1) C 3 - H 4 ( 39.48%) 0.6283* C 3 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0004 -0.5863 -0.0248 0.0002 0.2034 -0.0132 -0.7833 0.0027 0.0000 0.0000 0.0089 0.0000 0.0000 0.0168 0.0097 ( 60.52%) -0.7779* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0037 -0.0056 0.0220 0.0000 70. (0.01597) BD*( 1) C 3 - F 6 ( 72.36%) 0.8507* C 3 s( 23.65%)p 3.22( 76.08%)d 0.01( 0.27%) 0.0001 -0.4852 0.0312 0.0108 -0.8584 -0.0657 0.1399 -0.0001 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0438 0.0222 ( 27.64%) -0.5257* F 6 s( 28.75%)p 2.48( 71.16%)d 0.00( 0.10%) 0.0000 -0.5360 0.0151 -0.0008 0.8344 -0.0030 -0.1240 0.0026 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0262 0.0147 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 90.0 171.6 90.0 174.0 2.4 -- -- -- 2. BD ( 1) C 1 - C 3 90.0 48.9 90.0 45.3 3.6 90.0 232.4 3.6 3. BD ( 2) C 1 - C 3 90.0 48.9 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 3 - H 4 90.0 106.1 90.0 103.7 2.4 -- -- -- 11. LP ( 1) F 5 -- -- 90.0 293.5 -- -- -- -- 12. LP ( 2) F 5 -- -- 90.0 198.3 -- -- -- -- 13. LP ( 3) F 5 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 6 -- -- 90.0 344.3 -- -- -- -- 15. LP ( 2) F 6 -- -- 90.0 79.5 -- -- -- -- 16. LP ( 3) F 6 -- -- 0.0 0.0 -- -- -- -- 67. BD*( 2) C 1 - C 3 90.0 48.9 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 / 32. RY*( 2) C 3 1.69 1.59 0.046 1. BD ( 1) C 1 - H 2 / 45. RY*( 1) F 5 0.60 1.95 0.031 1. BD ( 1) C 1 - H 2 / 66. BD*( 1) C 1 - C 3 1.03 1.20 0.031 1. BD ( 1) C 1 - H 2 / 68. BD*( 1) C 1 - F 5 1.67 0.84 0.033 1. BD ( 1) C 1 - H 2 / 70. BD*( 1) C 3 - F 6 6.55 0.84 0.066 2. BD ( 1) C 1 - C 3 / 65. BD*( 1) C 1 - H 2 1.02 1.24 0.032 2. BD ( 1) C 1 - C 3 / 69. BD*( 1) C 3 - H 4 1.02 1.24 0.032 3. BD ( 2) C 1 - C 3 / 46. RY*( 2) F 5 0.93 1.60 0.034 3. BD ( 2) C 1 - C 3 / 56. RY*( 2) F 6 0.93 1.60 0.034 4. BD ( 1) C 1 - F 5 / 17. RY*( 1) C 1 0.50 1.71 0.026 4. BD ( 1) C 1 - F 5 / 31. RY*( 1) C 3 0.55 1.71 0.027 4. BD ( 1) C 1 - F 5 / 69. BD*( 1) C 3 - H 4 1.54 1.45 0.042 5. BD ( 1) C 3 - H 4 / 18. RY*( 2) C 1 1.69 1.59 0.046 5. BD ( 1) C 3 - H 4 / 55. RY*( 1) F 6 0.60 1.95 0.031 5. BD ( 1) C 3 - H 4 / 66. BD*( 1) C 1 - C 3 1.03 1.20 0.031 5. BD ( 1) C 3 - H 4 / 68. BD*( 1) C 1 - F 5 6.55 0.84 0.066 5. BD ( 1) C 3 - H 4 / 70. BD*( 1) C 3 - F 6 1.67 0.84 0.033 6. BD ( 1) C 3 - F 6 / 17. RY*( 1) C 1 0.55 1.71 0.027 6. BD ( 1) C 3 - F 6 / 31. RY*( 1) C 3 0.50 1.71 0.026 6. BD ( 1) C 3 - F 6 / 65. BD*( 1) C 1 - H 2 1.54 1.45 0.042 7. CR ( 1) C 1 / 31. RY*( 1) C 3 1.82 10.88 0.126 7. CR ( 1) C 1 / 32. RY*( 2) C 3 0.69 11.19 0.078 7. CR ( 1) C 1 / 36. RY*( 6) C 3 0.55 11.67 0.071 7. CR ( 1) C 1 / 66. BD*( 1) C 1 - C 3 1.76 10.79 0.124 7. CR ( 1) C 1 / 68. BD*( 1) C 1 - F 5 3.19 10.43 0.163 7. CR ( 1) C 1 / 69. BD*( 1) C 3 - H 4 0.76 10.61 0.081 7. CR ( 1) C 1 / 70. BD*( 1) C 3 - F 6 0.74 10.44 0.079 8. CR ( 1) C 3 / 17. RY*( 1) C 1 1.82 10.88 0.126 8. CR ( 1) C 3 / 18. RY*( 2) C 1 0.69 11.19 0.078 8. CR ( 1) C 3 / 22. RY*( 6) C 1 0.55 11.67 0.071 8. CR ( 1) C 3 / 65. BD*( 1) C 1 - H 2 0.76 10.61 0.081 8. CR ( 1) C 3 / 66. BD*( 1) C 1 - C 3 1.76 10.79 0.124 8. CR ( 1) C 3 / 68. BD*( 1) C 1 - F 5 0.74 10.43 0.079 8. CR ( 1) C 3 / 70. BD*( 1) C 3 - F 6 3.19 10.44 0.163 9. CR ( 1) F 5 / 17. RY*( 1) C 1 1.42 25.17 0.169 9. CR ( 1) F 5 / 18. RY*( 2) C 1 0.63 25.49 0.113 10. CR ( 1) F 6 / 31. RY*( 1) C 3 1.42 25.17 0.169 10. CR ( 1) F 6 / 32. RY*( 2) C 3 0.62 25.49 0.113 11. LP ( 1) F 5 / 17. RY*( 1) C 1 3.25 1.74 0.067 11. LP ( 1) F 5 / 18. RY*( 2) C 1 2.22 2.05 0.060 11. LP ( 1) F 5 / 65. BD*( 1) C 1 - H 2 0.89 1.48 0.032 11. LP ( 1) F 5 / 66. BD*( 1) C 1 - C 3 0.72 1.66 0.031 12. LP ( 2) F 5 / 17. RY*( 1) C 1 1.38 1.12 0.035 12. LP ( 2) F 5 / 65. BD*( 1) C 1 - H 2 6.88 0.86 0.069 12. LP ( 2) F 5 / 66. BD*( 1) C 1 - C 3 7.03 1.04 0.076 13. LP ( 3) F 5 / 19. RY*( 3) C 1 2.03 2.31 0.062 13. LP ( 3) F 5 / 21. RY*( 5) C 1 0.61 1.06 0.023 13. LP ( 3) F 5 / 67. BD*( 2) C 1 - C 3 23.18 0.42 0.090 14. LP ( 1) F 6 / 31. RY*( 1) C 3 3.25 1.74 0.067 14. LP ( 1) F 6 / 32. RY*( 2) C 3 2.22 2.05 0.060 14. LP ( 1) F 6 / 66. BD*( 1) C 1 - C 3 0.72 1.66 0.031 14. LP ( 1) F 6 / 69. BD*( 1) C 3 - H 4 0.89 1.48 0.032 15. LP ( 2) F 6 / 31. RY*( 1) C 3 1.38 1.12 0.035 15. LP ( 2) F 6 / 66. BD*( 1) C 1 - C 3 7.04 1.04 0.076 15. LP ( 2) F 6 / 69. BD*( 1) C 3 - H 4 6.88 0.86 0.069 16. LP ( 3) F 6 / 33. RY*( 3) C 3 2.03 2.31 0.062 16. LP ( 3) F 6 / 35. RY*( 5) C 3 0.61 1.06 0.023 16. LP ( 3) F 6 / 67. BD*( 2) C 1 - C 3 23.19 0.42 0.090 67. BD*( 2) C 1 - C 3 / 21. RY*( 5) C 1 0.66 0.65 0.066 67. BD*( 2) C 1 - C 3 / 35. RY*( 5) C 3 0.66 0.65 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2F2) 1. BD ( 1) C 1 - H 2 1.98232 -0.56741 70(v),32(v),68(g),66(g) 45(v) 2. BD ( 1) C 1 - C 3 1.99784 -0.78837 65(g),69(g) 3. BD ( 2) C 1 - C 3 1.99773 -0.31386 56(v),46(v) 4. BD ( 1) C 1 - F 5 1.99560 -0.99761 69(v),31(v),17(g) 5. BD ( 1) C 3 - H 4 1.98232 -0.56740 68(v),18(v),70(g),66(g) 55(v) 6. BD ( 1) C 3 - F 6 1.99561 -0.99771 65(v),17(v),31(g) 7. CR ( 1) C 1 1.99874 -10.16475 68(g),31(v),66(g),69(v) 70(v),32(v),36(v) 8. CR ( 1) C 3 1.99874 -10.16475 70(g),17(v),66(g),65(v) 68(v),18(v),22(v) 9. CR ( 1) F 5 1.99995 -24.46281 17(v),18(v) 10. CR ( 1) F 6 1.99994 -24.46282 31(v),32(v) 11. LP ( 1) F 5 1.99204 -1.03009 17(v),18(v),65(v),66(v) 12. LP ( 2) F 5 1.96607 -0.40888 66(v),65(v),17(v) 13. LP ( 3) F 5 1.91902 -0.40426 67(v),19(v),21(v) 14. LP ( 1) F 6 1.99204 -1.03008 31(v),32(v),69(v),66(v) 15. LP ( 2) F 6 1.96607 -0.40890 66(v),69(v),31(v) 16. LP ( 3) F 6 1.91900 -0.40428 67(v),33(v),35(v) 17. RY*( 1) C 1 0.00634 0.71171 18. RY*( 2) C 1 0.00489 1.02332 19. RY*( 3) C 1 0.00225 1.90694 20. RY*( 4) C 1 0.00120 1.98771 21. RY*( 5) C 1 0.00030 0.66070 22. RY*( 6) C 1 0.00028 1.50357 23. RY*( 7) C 1 0.00013 3.19678 24. RY*( 8) C 1 0.00001 2.82660 25. RY*( 9) C 1 0.00000 1.85711 26. RY*( 10) C 1 0.00001 2.28062 27. RY*( 1) H 2 0.00107 0.58368 28. RY*( 2) H 2 0.00017 2.19321 29. RY*( 3) H 2 0.00007 2.41696 30. RY*( 4) H 2 0.00002 2.96301 31. RY*( 1) C 3 0.00634 0.71165 32. RY*( 2) C 3 0.00489 1.02343 33. RY*( 3) C 3 0.00225 1.90709 34. RY*( 4) C 3 0.00120 1.98776 35. RY*( 5) C 3 0.00030 0.66060 36. RY*( 6) C 3 0.00028 1.50339 37. RY*( 7) C 3 0.00013 3.19656 38. RY*( 8) C 3 0.00000 1.85707 39. RY*( 9) C 3 0.00001 2.82630 40. RY*( 10) C 3 0.00001 2.28114 41. RY*( 1) H 4 0.00107 0.58367 42. RY*( 2) H 4 0.00017 2.19320 43. RY*( 3) H 4 0.00007 2.41697 44. RY*( 4) H 4 0.00002 2.96301 45. RY*( 1) F 5 0.00111 1.38757 46. RY*( 2) F 5 0.00111 1.28502 47. RY*( 3) F 5 0.00013 2.14034 48. RY*( 4) F 5 0.00001 1.27910 49. RY*( 5) F 5 0.00001 4.14942 50. RY*( 6) F 5 0.00002 2.12826 51. RY*( 7) F 5 0.00001 2.39297 52. RY*( 8) F 5 0.00001 2.17727 53. RY*( 9) F 5 0.00000 1.85387 54. RY*( 10) F 5 0.00000 1.95653 55. RY*( 1) F 6 0.00111 1.38757 56. RY*( 2) F 6 0.00111 1.28501 57. RY*( 3) F 6 0.00013 2.14039 58. RY*( 4) F 6 0.00001 4.14949 59. RY*( 5) F 6 0.00001 1.27916 60. RY*( 6) F 6 0.00002 2.12147 61. RY*( 7) F 6 0.00001 2.17706 62. RY*( 8) F 6 0.00000 1.84324 63. RY*( 9) F 6 0.00001 2.40017 64. RY*( 10) F 6 0.00000 1.96717 65. BD*( 1) C 1 - H 2 0.02163 0.44793 66. BD*( 1) C 1 - C 3 0.02687 0.63014 67. BD*( 2) C 1 - C 3 0.15660 0.01551 35(g),21(g) 68. BD*( 1) C 1 - F 5 0.01598 0.27024 69. BD*( 1) C 3 - H 4 0.02164 0.44791 70. BD*( 1) C 3 - F 6 0.01597 0.27029 ------------------------------- Total Lewis 31.70302 ( 99.0719%) Valence non-Lewis 0.25870 ( 0.8084%) Rydberg non-Lewis 0.03829 ( 0.1197%) ------------------------------- 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 --- -8.9394 -6.3663 -4.2952 -0.0005 0.0002 0.0016 Low frequencies --- 227.5732 497.6288 771.4280 Diagonal vibrational polarizability: 3.6950667 3.7321512 1.3268071 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 227.5732 497.6288 771.4280 Red. masses -- 14.4405 4.4125 8.0118 Frc consts -- 0.4406 0.6438 2.8091 IR Inten -- 2.2395 0.0000 27.8361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.15 0.00 0.00 0.00 0.35 0.46 0.06 0.00 2 1 -0.21 -0.25 0.00 0.00 0.00 0.60 0.47 0.07 0.00 3 6 -0.17 0.14 0.00 0.00 0.00 -0.35 0.00 0.46 0.00 4 1 0.22 0.25 0.00 0.00 0.00 -0.60 0.00 0.47 0.00 5 9 0.48 0.34 0.00 0.00 0.00 -0.14 -0.08 -0.24 0.00 6 9 -0.27 -0.52 0.00 0.00 0.00 0.14 -0.23 -0.11 0.00 4 5 6 A" A" A' Frequencies -- 792.8974 851.4175 1037.7526 Red. masses -- 1.2865 1.2329 4.2672 Frc consts -- 0.4765 0.5266 2.7076 IR Inten -- 30.9962 0.0001 60.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.10 0.27 -0.08 0.00 2 1 0.00 0.00 -0.70 0.00 0.00 0.70 0.37 0.49 0.00 3 6 0.00 0.00 0.11 0.00 0.00 0.10 0.12 -0.26 0.00 4 1 0.00 0.00 -0.70 0.00 0.00 -0.70 -0.44 -0.43 0.00 5 9 0.00 0.00 -0.03 0.00 0.00 0.00 -0.04 0.20 0.00 6 9 0.00 0.00 -0.03 0.00 0.00 0.00 -0.20 0.01 0.00 7 8 9 A' A' A' Frequencies -- 1158.1912 1298.0704 1418.2170 Red. masses -- 3.1999 1.2386 1.4747 Frc consts -- 2.5290 1.2297 1.7476 IR Inten -- 107.8822 31.4773 31.7441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.19 0.00 -0.03 0.06 0.00 0.02 -0.14 0.00 2 1 -0.06 0.64 0.00 0.06 0.70 0.00 0.14 0.68 0.00 3 6 0.21 -0.10 0.00 -0.06 0.02 0.00 -0.14 0.00 0.00 4 1 0.65 0.03 0.00 -0.69 -0.15 0.00 0.65 0.23 0.00 5 9 0.08 -0.15 0.00 0.04 -0.05 0.00 0.00 0.03 0.00 6 9 -0.16 0.06 0.00 0.05 -0.03 0.00 0.03 0.01 0.00 10 11 12 A' A' A' Frequencies -- 1790.6675 3223.3101 3247.5823 Red. masses -- 6.8625 1.0860 1.1037 Frc consts -- 12.9648 6.6476 6.8586 IR Inten -- 44.7117 0.7063 12.0362 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.44 0.00 -0.06 0.01 0.00 -0.07 0.00 0.00 2 1 0.23 -0.43 0.00 0.70 -0.10 0.00 0.70 -0.09 0.00 3 6 -0.41 -0.31 0.00 0.02 -0.06 0.00 -0.01 0.07 0.00 4 1 0.46 -0.17 0.00 -0.19 0.68 0.00 0.18 -0.68 0.00 5 9 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 9 0.06 0.01 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 -- 85.21058 309.77686 394.98744 X 0.65783 0.75316 0.00000 Y 0.75316 -0.65783 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.01647 0.27960 0.21928 Rotational constants (GHZ): 21.17978 5.82594 4.56911 Zero-point vibrational energy 97583.8 (Joules/Mol) 23.32309 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 327.43 715.98 1109.91 1140.80 1225.00 (Kelvin) 1493.09 1666.38 1867.63 2040.50 2576.37 4637.62 4672.54 Zero-point correction= 0.037168 (Hartree/Particle) Thermal correction to Energy= 0.041048 Thermal correction to Enthalpy= 0.041993 Thermal correction to Gibbs Free Energy= 0.010823 Sum of electronic and zero-point Energies= -277.007155 Sum of electronic and thermal Energies= -277.003275 Sum of electronic and thermal Enthalpies= -277.002330 Sum of electronic and thermal Free Energies= -277.033500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.758 11.793 65.601 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 23.859 Vibrational 23.981 5.832 3.353 Vibration 1 0.651 1.799 1.898 Vibration 2 0.853 1.255 0.664 Q Log10(Q) Ln(Q) Total Bot 0.105090D-04 -4.978440 -11.463282 Total V=0 0.131063D+13 12.117480 27.901529 Vib (Bot) 0.142823D-16 -16.845201 -38.787509 Vib (Bot) 1 0.866388D+00 -0.062288 -0.143423 Vib (Bot) 2 0.330967D+00 -0.480215 -1.105737 Vib (V=0) 0.178123D+01 0.250719 0.577302 Vib (V=0) 1 0.150031D+01 0.176182 0.405674 Vib (V=0) 2 0.109962D+01 0.041241 0.094961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201304D+08 7.303852 16.817741 Rotational 0.365518D+05 4.562909 10.506487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003057 -0.000068010 0.000000000 2 1 0.000010651 0.000011045 0.000000000 3 6 0.000094282 -0.000011215 0.000000000 4 1 -0.000009104 -0.000007112 0.000000000 5 9 -0.000054778 -0.000005660 0.000000000 6 9 -0.000037994 0.000080951 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094282 RMS 0.000037303 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089586 RMS 0.000034927 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 0.36801 R2 0.00306 0.64744 R3 0.01319 0.02742 0.43909 R4 0.00081 0.00307 -0.00126 0.36801 R5 -0.00126 0.02744 0.01593 0.01320 0.43927 A1 0.00681 0.00331 -0.04129 -0.00107 0.01042 A2 0.00173 -0.01749 0.01324 -0.00187 0.00449 A3 -0.00854 0.01419 0.02805 0.00294 -0.01491 A4 -0.00108 0.00330 0.01043 0.00681 -0.04131 A5 0.00294 0.01419 -0.01494 -0.00854 0.02808 A6 -0.00187 -0.01748 0.00451 0.00173 0.01323 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 0.08405 A2 -0.03608 0.10688 A3 -0.04797 -0.07080 0.11877 A4 -0.01440 -0.00549 0.01989 0.08408 A5 0.01990 0.00286 -0.02276 -0.04800 0.11878 A6 -0.00550 0.00263 0.00287 -0.03608 -0.07079 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 0.10687 D1 0.00000 0.01806 D2 0.00000 0.00446 0.03532 D3 0.00000 0.00446 -0.01904 0.03533 D4 0.00000 -0.00914 0.01182 0.01182 0.03278 ITU= 0 Eigenvalues --- 0.02310 0.04402 0.05437 0.09838 0.12361 Eigenvalues --- 0.17000 0.20116 0.36745 0.36776 0.44246 Eigenvalues --- 0.45340 0.65702 Angle between quadratic step and forces= 34.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014206 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.19D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04766 0.00000 0.00000 -0.00001 -0.00001 2.04765 R2 2.50751 0.00008 0.00000 0.00011 0.00011 2.50762 R3 2.53751 0.00005 0.00000 0.00009 0.00009 2.53759 R4 2.04768 -0.00001 0.00000 -0.00003 -0.00003 2.04765 R5 2.53740 0.00009 0.00000 0.00019 0.00019 2.53759 A1 2.14225 -0.00002 0.00000 -0.00019 -0.00019 2.14205 A2 2.00163 0.00001 0.00000 0.00007 0.00007 2.00170 A3 2.13931 0.00002 0.00000 0.00012 0.00012 2.13943 A4 2.14212 -0.00001 0.00000 -0.00007 -0.00007 2.14206 A5 2.13938 0.00001 0.00000 0.00006 0.00006 2.13944 A6 2.00168 0.00000 0.00000 0.00001 0.00001 2.00169 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.960104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3269 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3428 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0836 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3427 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 122.7418 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.6847 -DE/DX = 0.0 ! ! A3 A(3,1,5) 122.5735 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.7347 -DE/DX = 0.0 ! ! A5 A(1,3,6) 122.5773 -DE/DX = 0.0 ! ! A6 A(4,3,6) 114.688 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RB3LYP|6-31G(d,p)|C2H2F2|MEA15|18- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,-2.6629282387,0.3417466103,0. |H,-2.1665098364,-0.6214270486,0.|C,-1.9996358362,1.4909870151,0.|H,-0 .9172914955,1.5428427445,0.|F,-4.0043565822,0.2812591283,0.|F,-2.61820 6641,2.6827517003,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-277.0443 231|RMSD=1.143e-009|RMSF=3.730e-005|ZeroPoint=0.0371677|Thermal=0.0410 485|Dipole=0.7384299,-0.4261282,0.|DipoleDeriv=1.0239925,0.256999,0.,0 .0499804,0.2264433,0.,0.,0.,-0.0539493,0.0008753,0.0251724,0.,0.058056 9,-0.0067883,0.,0.,0.,0.1402951,0.2930766,-0.3722722,0.,-0.1652127,0.9 57508,0.,0.,0.,-0.0539202,-0.0409541,0.0339204,0.,0.0010162,0.0350015, 0.,0.,0.,0.1402777,-1.0071063,-0.3567866,0.,-0.0129034,-0.2374556,0.,0 .,0.,-0.0863698,-0.269884,0.4129671,0.,0.0690626,-0.9747089,0.,0.,0.,- 0.0863335|Polar=23.8797603,4.3150017,28.8650081,0.,0.,11.4601523|PG=CS [SG(C2H2F2)]|NImag=0||0.68603006,0.10494099,0.88871652,0.,0.,0.100802 16,-0.10536219,0.10953648,0.,0.12480494,0.11205911,-0.30162473,0.,-0.1 2287846,0.30595370,0.,0.,-0.03016082,0.,0.,0.02099868,-0.21370739,-0.1 9637143,0.,0.01319667,0.01603742,0.,0.74708379,-0.22902422,-0.45947824 ,0.,-0.01146529,-0.01302917,0.,0.14012830,0.82780913,0.,0.,-0.04108293 ,0.,0.,-0.00292872,0.,0.,0.10080159,-0.00845359,0.00353216,0.,0.000008 30,-0.00088076,0.,-0.34848502,-0.02838031,0.,0.36707048,-0.02397059,0. 00861493,0.,0.00034216,-0.00030306,0.,-0.03090022,-0.05849482,0.,0.017 06073,0.06369119,0.,0.,-0.00292563,0.,0.,-0.00267427,0.,0.,-0.03017124 ,0.,0.,0.02101001,-0.36219757,-0.01677685,0.,-0.03104874,-0.00096808,0 .,-0.06013568,0.00832098,0.,0.00146774,-0.00260639,0.,0.43778384,-0.00 919960,-0.07809117,0.,0.02884140,0.01098689,0.,-0.04173148,0.00568912, 0.,-0.00159842,-0.00505064,0.,0.02300999,0.05832076,0.,0.,-0.03500376, 0.,0.,0.00323381,0.,0.,0.00837132,0.,0.,0.01153022,0.,0.,0.02004626,0. 00369068,-0.00486136,0.,-0.00159897,-0.00336922,0.,-0.13795236,0.12042 054,0.,-0.01160790,0.04007431,0.,0.01413042,0.00067812,0.,0.13333813,0 .04519431,-0.05813731,0.,-0.00437629,-0.00198363,0.,0.11283741,-0.3024 9602,0.,0.01026660,-0.00845760,0.,-0.01097964,0.00814504,0.,-0.1529424 0,0.36292952,0.,0.,0.00837098,0.,0.,0.01153132,0.,0.,-0.03499002,0.,0. ,0.00323091,0.,0.,-0.00817785,0.,0.,0.02003466||0.00000306,0.00006801, 0.,-0.00001065,-0.00001105,0.,-0.00009428,0.00001121,0.,0.00000910,0.0 0000711,0.,0.00005478,0.00000566,0.,0.00003799,-0.00008095,0.|||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 13:04:00 2016.