Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2FCH2F Anti\wl4015_c2h4f2_freq_c2h.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ C2H4F2 C2h frequencies and MOs ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42503 0.63003 0. C -0.42503 -0.63003 0. H 1.06073 0.6642 0.89175 H 1.06073 0.6642 -0.89175 H -1.06073 -0.6642 0.89175 H -1.06073 -0.6642 -0.89175 F 0.42503 -1.72851 0. F -0.42503 1.72851 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425025 0.630025 0.000000 2 6 0 -0.425025 -0.630025 0.000000 3 1 0 1.060731 0.664199 0.891747 4 1 0 1.060731 0.664199 -0.891747 5 1 0 -1.060731 -0.664199 0.891747 6 1 0 -1.060731 -0.664199 -0.891747 7 9 0 0.425025 -1.728514 0.000000 8 9 0 -0.425025 1.728514 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519971 0.000000 3 H 1.095675 2.162799 0.000000 4 H 1.095675 2.162799 1.783494 0.000000 5 H 2.162799 1.095675 2.503047 3.073450 0.000000 6 H 2.162799 1.095675 3.073450 2.503047 1.783494 7 F 2.358539 1.388979 2.631427 2.631427 2.033581 8 F 1.388979 2.358539 2.033581 2.033581 2.631427 6 7 8 6 H 0.000000 7 F 2.033581 0.000000 8 F 2.631427 3.560004 0.000000 Stoichiometry C2H4F2 Framework group C2H[SGH(C2F2),X(H4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425025 0.630025 0.000000 2 6 0 -0.425025 -0.630025 0.000000 3 1 0 1.060731 0.664199 0.891747 4 1 0 1.060731 0.664199 -0.891747 5 1 0 -1.060731 -0.664199 0.891747 6 1 0 -1.060731 -0.664199 -0.891747 7 9 0 0.425025 -1.728514 0.000000 8 9 0 -0.425025 1.728514 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9021220 3.8538713 3.5953280 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 27 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of BU symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.3828308207 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.96D-03 NBF= 27 13 13 27 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 27 13 13 27 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG) Virtual (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (BG) (BU) (AG) (AU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AG) (BU) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=6635218. 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) = -278.283783093 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=6598902. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.93D-15 8.33D-09 XBig12= 1.23D+01 1.99D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.93D-15 8.33D-09 XBig12= 9.26D-01 2.08D-01. 12 vectors produced by pass 2 Test12= 8.93D-15 8.33D-09 XBig12= 2.64D-02 3.89D-02. 12 vectors produced by pass 3 Test12= 8.93D-15 8.33D-09 XBig12= 5.02D-04 4.49D-03. 12 vectors produced by pass 4 Test12= 8.93D-15 8.33D-09 XBig12= 2.44D-06 3.02D-04. 12 vectors produced by pass 5 Test12= 8.93D-15 8.33D-09 XBig12= 4.76D-09 1.20D-05. 5 vectors produced by pass 6 Test12= 8.93D-15 8.33D-09 XBig12= 6.92D-12 4.76D-07. 1 vectors produced by pass 7 Test12= 8.93D-15 8.33D-09 XBig12= 8.83D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 78 with 12 vectors. Isotropic polarizability for W= 0.000000 23.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG) Virtual (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) (BG) (BU) (AG) (AU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AG) (BU) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.68303 -24.68303 -10.26849 -10.26826 -1.19202 Alpha occ. eigenvalues -- -1.18652 -0.76369 -0.64089 -0.52069 -0.51382 Alpha occ. eigenvalues -- -0.48816 -0.46354 -0.45299 -0.39049 -0.35301 Alpha occ. eigenvalues -- -0.33403 -0.32701 Alpha virt. eigenvalues -- 0.07235 0.10138 0.13357 0.14391 0.18928 Alpha virt. eigenvalues -- 0.19480 0.24113 0.49816 0.52499 0.54401 Alpha virt. eigenvalues -- 0.54892 0.61241 0.67403 0.77538 0.80949 Alpha virt. eigenvalues -- 0.85310 0.87385 0.89444 1.03839 1.15162 Alpha virt. eigenvalues -- 1.16662 1.17634 1.33552 1.33638 1.37796 Alpha virt. eigenvalues -- 1.40397 1.41062 1.60587 1.61869 1.74539 Alpha virt. eigenvalues -- 1.78132 1.79119 1.81111 1.83071 1.94481 Alpha virt. eigenvalues -- 1.97399 1.97550 1.98024 2.00347 2.03081 Alpha virt. eigenvalues -- 2.04026 2.11095 2.15810 2.25432 2.33504 Alpha virt. eigenvalues -- 2.41040 2.45127 2.66026 2.70891 2.71683 Alpha virt. eigenvalues -- 2.80671 2.87780 2.87987 3.00530 3.03892 Alpha virt. eigenvalues -- 3.19091 3.30832 3.35424 3.49242 3.96398 Alpha virt. eigenvalues -- 4.30641 4.46305 4.57813 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -24.68303 -24.68303 -10.26849 -10.26826 -1.19202 1 1 C 1S 0.00002 0.00000 0.70208 0.70228 -0.04883 2 2S 0.00007 0.00013 0.03439 0.03483 0.08898 3 2PX 0.00026 -0.00025 -0.00042 -0.00053 -0.04555 4 2PY -0.00036 0.00035 0.00062 0.00049 0.04011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00010 -0.00040 -0.00756 -0.01422 0.03173 7 3PX -0.00010 0.00007 -0.00059 0.00125 0.00015 8 3PY 0.00052 -0.00007 -0.00023 0.00257 -0.00391 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00018 0.00020 -0.00635 -0.00597 -0.00020 11 4YY -0.00034 0.00022 -0.00637 -0.00588 0.00796 12 4ZZ -0.00002 0.00005 -0.00637 -0.00608 -0.00947 13 4XY 0.00022 -0.00023 -0.00031 -0.00018 -0.00964 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 0.00000 0.70208 -0.70228 -0.04883 17 2S -0.00007 0.00013 0.03439 -0.03483 0.08898 18 2PX 0.00026 0.00025 0.00042 -0.00053 0.04555 19 2PY -0.00036 -0.00035 -0.00062 0.00049 -0.04011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00010 -0.00040 -0.00756 0.01422 0.03173 22 3PX -0.00010 -0.00007 0.00059 0.00125 -0.00015 23 3PY 0.00052 0.00007 0.00023 0.00257 0.00391 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00018 0.00020 -0.00635 0.00597 -0.00020 26 4YY 0.00034 0.00022 -0.00637 0.00588 0.00796 27 4ZZ 0.00002 0.00005 -0.00637 0.00608 -0.00947 28 4XY -0.00022 -0.00023 -0.00031 0.00018 -0.00964 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00002 0.00004 -0.00019 0.00005 0.01404 32 2S 0.00002 -0.00007 0.00193 0.00174 0.00356 33 3PX -0.00004 0.00006 0.00001 0.00007 -0.00259 34 3PY 0.00000 -0.00005 -0.00008 -0.00005 0.00050 35 3PZ -0.00002 0.00004 0.00003 0.00010 -0.00264 36 4 H 1S 0.00002 0.00004 -0.00019 0.00005 0.01404 37 2S 0.00002 -0.00007 0.00193 0.00174 0.00356 38 3PX -0.00004 0.00006 0.00001 0.00007 -0.00259 39 3PY 0.00000 -0.00005 -0.00008 -0.00005 0.00050 40 3PZ 0.00002 -0.00004 -0.00003 -0.00010 0.00264 41 5 H 1S -0.00002 0.00004 -0.00019 -0.00005 0.01404 42 2S -0.00002 -0.00007 0.00193 -0.00174 0.00356 43 3PX -0.00004 -0.00006 -0.00001 0.00007 0.00259 44 3PY 0.00000 0.00005 0.00008 -0.00005 -0.00050 45 3PZ 0.00002 0.00004 0.00003 -0.00010 -0.00264 46 6 H 1S -0.00002 0.00004 -0.00019 -0.00005 0.01404 47 2S -0.00002 -0.00007 0.00193 -0.00174 0.00356 48 3PX -0.00004 -0.00006 -0.00001 0.00007 0.00259 49 3PY 0.00000 0.00005 0.00008 -0.00005 -0.00050 50 3PZ -0.00002 -0.00004 -0.00003 0.00010 0.00264 51 7 F 1S 0.70215 0.70218 -0.00013 0.00006 -0.15562 52 2S 0.01386 0.01403 -0.00048 0.00011 0.34634 53 2PX -0.00031 -0.00032 -0.00003 0.00002 -0.03785 54 2PY 0.00040 0.00042 -0.00003 -0.00006 0.05173 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3S 0.01081 0.01019 0.00196 -0.00116 0.33009 57 3PX 0.00016 0.00022 0.00037 -0.00034 -0.02076 58 3PY -0.00020 -0.00026 -0.00023 0.00043 0.02727 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XX -0.00579 -0.00565 -0.00054 0.00031 0.00970 61 4YY -0.00587 -0.00574 -0.00064 0.00055 0.01352 62 4ZZ -0.00567 -0.00554 -0.00029 -0.00015 0.00449 63 4XY 0.00020 0.00019 0.00046 -0.00039 -0.00770 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S -0.70215 0.70218 -0.00013 -0.00006 -0.15562 67 2S -0.01386 0.01403 -0.00048 -0.00011 0.34634 68 2PX -0.00031 0.00032 0.00003 0.00002 0.03785 69 2PY 0.00040 -0.00042 0.00003 -0.00006 -0.05173 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.01081 0.01019 0.00196 0.00116 0.33009 72 3PX 0.00016 -0.00022 -0.00037 -0.00034 0.02076 73 3PY -0.00020 0.00026 0.00023 0.00043 -0.02727 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00579 -0.00565 -0.00054 -0.00031 0.00970 76 4YY 0.00587 -0.00574 -0.00064 -0.00055 0.01352 77 4ZZ 0.00567 -0.00554 -0.00029 0.00015 0.00449 78 4XY -0.00020 0.00019 0.00046 0.00039 -0.00770 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (AU)--O (BU)--O Eigenvalues -- -1.18652 -0.76369 -0.64089 -0.52069 -0.51382 1 1 C 1S 0.03651 -0.14012 -0.11917 0.00000 -0.00188 2 2S -0.07017 0.28676 0.25209 0.00000 -0.00158 3 2PX 0.04036 -0.02274 0.11264 0.00000 0.22115 4 2PY -0.06336 -0.09845 0.07505 0.00000 -0.12842 5 2PZ 0.00000 0.00000 0.00000 0.29089 0.00000 6 3S -0.00778 0.21509 0.22353 0.00000 0.01510 7 3PX -0.00304 0.00476 0.04385 0.00000 0.07929 8 3PY -0.01216 -0.02798 0.00000 0.00000 -0.02836 9 3PZ 0.00000 0.00000 0.00000 0.12172 0.00000 10 4XX -0.00001 -0.00436 -0.00922 0.00000 -0.01066 11 4YY -0.00224 -0.00428 -0.01136 0.00000 -0.00191 12 4ZZ 0.00781 -0.00665 -0.00047 0.00000 0.01022 13 4XY 0.01305 0.01104 -0.00692 0.00000 0.01079 14 4XZ 0.00000 0.00000 0.00000 0.00274 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00000 16 2 C 1S -0.03651 -0.14012 0.11917 0.00000 0.00188 17 2S 0.07017 0.28676 -0.25209 0.00000 0.00158 18 2PX 0.04036 0.02274 0.11264 0.00000 0.22115 19 2PY -0.06336 0.09845 0.07505 0.00000 -0.12842 20 2PZ 0.00000 0.00000 0.00000 0.29089 0.00000 21 3S 0.00778 0.21509 -0.22353 0.00000 -0.01510 22 3PX -0.00304 -0.00476 0.04385 0.00000 0.07929 23 3PY -0.01216 0.02798 0.00000 0.00000 -0.02836 24 3PZ 0.00000 0.00000 0.00000 0.12172 0.00000 25 4XX 0.00001 -0.00436 0.00922 0.00000 0.01066 26 4YY 0.00224 -0.00428 0.01136 0.00000 0.00191 27 4ZZ -0.00781 -0.00665 0.00047 0.00000 -0.01022 28 4XY -0.01305 0.01104 0.00692 0.00000 -0.01079 29 4XZ 0.00000 0.00000 0.00000 -0.00274 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 31 3 H 1S -0.01069 0.08818 0.12264 0.12256 0.06716 32 2S -0.00108 0.01838 0.05065 0.08150 0.04548 33 3PX 0.00213 -0.00507 -0.00465 -0.00537 0.00094 34 3PY -0.00074 -0.00151 0.00098 -0.00069 -0.00273 35 3PZ 0.00195 -0.00666 -0.00836 -0.00168 -0.00311 36 4 H 1S -0.01069 0.08818 0.12264 -0.12256 0.06716 37 2S -0.00108 0.01838 0.05065 -0.08150 0.04548 38 3PX 0.00213 -0.00507 -0.00465 0.00537 0.00094 39 3PY -0.00074 -0.00151 0.00098 0.00069 -0.00273 40 3PZ -0.00195 0.00666 0.00836 -0.00168 0.00311 41 5 H 1S 0.01069 0.08818 -0.12264 0.12256 -0.06716 42 2S 0.00108 0.01838 -0.05065 0.08150 -0.04548 43 3PX 0.00213 0.00507 -0.00465 0.00537 0.00094 44 3PY -0.00074 0.00151 0.00098 0.00069 -0.00273 45 3PZ -0.00195 -0.00666 0.00836 -0.00168 0.00311 46 6 H 1S 0.01069 0.08818 -0.12264 -0.12256 -0.06716 47 2S 0.00108 0.01838 -0.05065 -0.08150 -0.04548 48 3PX 0.00213 0.00507 -0.00465 -0.00537 0.00094 49 3PY -0.00074 0.00151 0.00098 -0.00069 -0.00273 50 3PZ 0.00195 0.00666 -0.00836 -0.00168 -0.00311 51 7 F 1S -0.15846 0.05832 -0.04194 0.00000 0.03773 52 2S 0.35241 -0.12233 0.08824 0.00000 -0.06143 53 2PX -0.03816 -0.04730 0.14915 0.00000 -0.11012 54 2PY 0.05011 0.09676 -0.09782 0.00000 0.33076 55 2PZ 0.00000 0.00000 0.00000 0.21564 0.00000 56 3S 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0.00000 0.72768 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.88573 56 3S -0.04077 0.43442 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.26223 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.24115 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.30831 60 4XX -0.00044 0.00392 0.00000 0.00000 0.00000 61 4YY -0.00047 0.00505 0.00000 0.00000 0.00000 62 4ZZ -0.00040 0.00208 0.00000 0.00000 0.00000 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3S 0.68543 57 3PX 0.00000 0.35156 58 3PY 0.00000 0.00000 0.32341 59 3PZ 0.00000 0.00000 0.00000 0.43125 60 4XX -0.00181 0.00000 0.00000 0.00000 0.00246 61 4YY -0.00080 0.00000 0.00000 0.00000 0.00043 62 4ZZ -0.00076 0.00000 0.00000 0.00000 0.00035 63 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00001 -0.00002 0.00007 0.00000 0.00000 72 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00007 0.00000 0.00023 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4YY 0.00325 62 4ZZ 0.00032 0.00063 63 4XY 0.00000 0.00000 0.00092 64 4XZ 0.00000 0.00000 0.00000 0.00036 65 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 66 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 77 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 F 1S 2.08572 67 2S -0.05094 0.54487 68 2PX 0.00000 0.00000 0.78760 69 2PY 0.00000 0.00000 0.00000 0.72768 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.88573 71 3S -0.04077 0.43442 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.26223 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.24115 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.30831 75 4XX -0.00044 0.00392 0.00000 0.00000 0.00000 76 4YY -0.00047 0.00505 0.00000 0.00000 0.00000 77 4ZZ -0.00040 0.00208 0.00000 0.00000 0.00000 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.68543 72 3PX 0.00000 0.35156 73 3PY 0.00000 0.00000 0.32341 74 3PZ 0.00000 0.00000 0.00000 0.43125 75 4XX -0.00181 0.00000 0.00000 0.00000 0.00246 76 4YY -0.00080 0.00000 0.00000 0.00000 0.00043 77 4ZZ -0.00076 0.00000 0.00000 0.00000 0.00035 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4YY 0.00325 77 4ZZ 0.00032 0.00063 78 4XY 0.00000 0.00000 0.00092 79 4XZ 0.00000 0.00000 0.00000 0.00036 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.70785 3 2PX 0.65822 4 2PY 0.58492 5 2PZ 0.76496 6 3S 0.51550 7 3PX 0.21029 8 3PY 0.13506 9 3PZ 0.30360 10 4XX -0.00789 11 4YY 0.00038 12 4ZZ -0.00767 13 4XY 0.01880 14 4XZ 0.01666 15 4YZ 0.00705 16 2 C 1S 1.99198 17 2S 0.70785 18 2PX 0.65822 19 2PY 0.58492 20 2PZ 0.76496 21 3S 0.51550 22 3PX 0.21029 23 3PY 0.13506 24 3PZ 0.30360 25 4XX -0.00789 26 4YY 0.00038 27 4ZZ -0.00767 28 4XY 0.01880 29 4XZ 0.01666 30 4YZ 0.00705 31 3 H 1S 0.54177 32 2S 0.33875 33 3PX 0.00402 34 3PY 0.00169 35 3PZ 0.00591 36 4 H 1S 0.54177 37 2S 0.33875 38 3PX 0.00402 39 3PY 0.00169 40 3PZ 0.00591 41 5 H 1S 0.54177 42 2S 0.33875 43 3PX 0.00402 44 3PY 0.00169 45 3PZ 0.00591 46 6 H 1S 0.54177 47 2S 0.33875 48 3PX 0.00402 49 3PY 0.00169 50 3PZ 0.00591 51 7 F 1S 1.99327 52 2S 0.94136 53 2PX 1.08766 54 2PY 1.01987 55 2PZ 1.20054 56 3S 0.98662 57 3PX 0.66592 58 3PY 0.63249 59 3PZ 0.73777 60 4XX 0.01377 61 4YY 0.02244 62 4ZZ 0.00477 63 4XY 0.00584 64 4XZ 0.00160 65 4YZ 0.00211 66 8 F 1S 1.99327 67 2S 0.94136 68 2PX 1.08766 69 2PY 1.01987 70 2PZ 1.20054 71 3S 0.98662 72 3PX 0.66592 73 3PY 0.63249 74 3PZ 0.73777 75 4XX 0.01377 76 4YY 0.02244 77 4ZZ 0.00477 78 4XY 0.00584 79 4XZ 0.00160 80 4YZ 0.00211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718743 0.323503 0.364150 0.364150 -0.040500 -0.040500 2 C 0.323503 4.718743 -0.040500 -0.040500 0.364150 0.364150 3 H 0.364150 -0.040500 0.652172 -0.054860 -0.011198 0.007205 4 H 0.364150 -0.040500 -0.054860 0.652172 0.007205 -0.011198 5 H -0.040500 0.364150 -0.011198 0.007205 0.652172 -0.054860 6 H -0.040500 0.364150 0.007205 -0.011198 -0.054860 0.652172 7 F -0.025985 0.236141 0.003835 0.003835 -0.028669 -0.028669 8 F 0.236141 -0.025985 -0.028669 -0.028669 0.003835 0.003835 7 8 1 C -0.025985 0.236141 2 C 0.236141 -0.025985 3 H 0.003835 -0.028669 4 H 0.003835 -0.028669 5 H -0.028669 0.003835 6 H -0.028669 0.003835 7 F 9.155200 0.000340 8 F 0.000340 9.155200 Mulliken charges: 1 1 C 0.100299 2 C 0.100299 3 H 0.107864 4 H 0.107864 5 H 0.107864 6 H 0.107864 7 F -0.316028 8 F -0.316028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316028 2 C 0.316028 7 F -0.316028 8 F -0.316028 APT charges: 1 1 C 0.560751 2 C 0.560751 3 H -0.049923 4 H -0.049923 5 H -0.049923 6 H -0.049923 7 F -0.460906 8 F -0.460906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460906 2 C 0.460906 7 F -0.460906 8 F -0.460906 Electronic spatial extent (au): = 314.9446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6266 YY= -28.0563 ZZ= -21.3331 XY= 2.5381 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0454 YY= -4.3843 ZZ= 2.3389 XY= 2.5381 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.3586 YYYY= -235.3317 ZZZZ= -30.7564 XXXY= 6.4927 XXXZ= 0.0000 YYYX= 9.7958 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.0953 XXZZ= -13.5037 YYZZ= -41.4098 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.9892 N-N= 1.253828308207D+02 E-N=-9.092262682086D+02 KE= 2.762738258294D+02 Symmetry AG KE= 1.313962479266D+02 Symmetry BG KE= 8.497741527598D+00 Symmetry AU KE= 8.424499978097D+00 Symmetry BU KE= 1.279553363971D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -24.683025 37.082912 2 (AG)--O -24.683025 37.084305 3 (AG)--O -10.268487 15.884419 4 (BU)--O -10.268257 15.890422 5 (AG)--O -1.192016 3.573378 6 (BU)--O -1.186521 3.662422 7 (AG)--O -0.763692 1.897114 8 (BU)--O -0.640893 1.817797 9 (AU)--O -0.520694 1.354058 10 (BU)--O -0.513819 2.398492 11 (AG)--O -0.488161 2.354187 12 (AG)--O -0.463540 2.273916 13 (BG)--O -0.452990 2.140425 14 (BU)--O -0.390490 3.125623 15 (AU)--O -0.353007 2.858192 16 (BG)--O -0.334028 2.108446 17 (AG)--O -0.327008 2.630805 18 (BU)--V 0.072346 2.151442 19 (AG)--V 0.101380 0.935824 20 (AU)--V 0.133567 0.971044 21 (BU)--V 0.143911 1.371550 22 (BG)--V 0.189279 1.169534 23 (AG)--V 0.194803 2.532514 24 (BU)--V 0.241129 2.086418 25 (AG)--V 0.498159 1.646412 26 (BU)--V 0.524988 2.496131 27 (AU)--V 0.544007 1.709282 28 (AG)--V 0.548921 2.607248 29 (BU)--V 0.612411 2.440469 30 (BG)--V 0.674033 2.277279 31 (AG)--V 0.775384 2.204726 32 (AU)--V 0.809489 2.387136 33 (BG)--V 0.853098 2.407834 34 (BU)--V 0.873852 2.581000 35 (AG)--V 0.894444 2.331122 36 (BU)--V 1.038387 3.049076 37 (AG)--V 1.151625 3.340333 38 (BU)--V 1.166623 3.551985 39 (AU)--V 1.176345 3.762587 40 (BU)--V 1.335516 2.734805 41 (AG)--V 1.336382 4.327605 42 (BG)--V 1.377963 4.001749 43 (BU)--V 1.403966 3.383422 44 (AU)--V 1.410622 3.099165 45 (AG)--V 1.605866 2.896692 46 (BG)--V 1.618685 2.747238 47 (AG)--V 1.745394 3.049892 48 (BG)--V 1.781322 2.841451 49 (BU)--V 1.791191 3.233902 50 (AG)--V 1.811114 3.415331 51 (AU)--V 1.830706 2.838267 52 (AG)--V 1.944807 3.337210 53 (AG)--V 1.973985 3.422801 54 (AU)--V 1.975495 3.066474 55 (BG)--V 1.980243 3.037213 56 (BU)--V 2.003467 3.063902 57 (BU)--V 2.030809 3.708970 58 (AU)--V 2.040264 3.130899 59 (BG)--V 2.110952 3.209596 60 (BU)--V 2.158098 3.744576 61 (AU)--V 2.254319 3.149498 62 (BU)--V 2.335037 3.469418 63 (AG)--V 2.410401 3.651081 64 (BG)--V 2.451275 3.599898 65 (AG)--V 2.660262 3.722521 66 (BU)--V 2.708908 4.122942 67 (AU)--V 2.716831 3.901797 68 (BU)--V 2.806708 4.045663 69 (BG)--V 2.877800 4.060029 70 (AG)--V 2.879874 4.223579 71 (BU)--V 3.005296 5.708737 72 (AG)--V 3.038924 5.309485 73 (AG)--V 3.190912 4.851683 74 (BU)--V 3.308324 5.031786 75 (BG)--V 3.354244 4.984127 76 (AU)--V 3.492422 5.161411 77 (AG)--V 3.963982 11.144539 78 (AG)--V 4.306409 10.153376 79 (BU)--V 4.463051 12.217864 80 (BU)--V 4.578128 10.069155 Total kinetic energy from orbitals= 2.762738258294D+02 Exact polarizability: 24.033 0.134 23.761 0.000 0.000 23.080 Approx polarizability: 31.533 -2.640 30.903 0.000 0.000 30.006 ******************************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: C2H4F2 C2h frequencies and MOs Storage needed: 19604 in NPA, 25919 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99916 -10.16321 2 C 1 S Val( 2S) 1.06192 -0.29031 3 C 1 S Ryd( 3S) 0.00254 1.10114 4 C 1 S Ryd( 4S) 0.00007 4.27052 5 C 1 px Val( 2p) 0.96624 -0.09392 6 C 1 px Ryd( 3p) 0.00278 0.58997 7 C 1 py Val( 2p) 0.75266 -0.08964 8 C 1 py Ryd( 3p) 0.00631 0.56196 9 C 1 pz Val( 2p) 1.22465 -0.10543 10 C 1 pz Ryd( 3p) 0.00229 0.67916 11 C 1 dxy Ryd( 3d) 0.00174 2.27013 12 C 1 dxz Ryd( 3d) 0.00157 2.50226 13 C 1 dyz Ryd( 3d) 0.00099 2.02792 14 C 1 dx2y2 Ryd( 3d) 0.00162 2.09967 15 C 1 dz2 Ryd( 3d) 0.00085 2.28561 16 C 2 S Cor( 1S) 1.99916 -10.16321 17 C 2 S Val( 2S) 1.06192 -0.29031 18 C 2 S Ryd( 3S) 0.00254 1.10114 19 C 2 S Ryd( 4S) 0.00007 4.27052 20 C 2 px Val( 2p) 0.96624 -0.09392 21 C 2 px Ryd( 3p) 0.00278 0.58997 22 C 2 py Val( 2p) 0.75266 -0.08964 23 C 2 py Ryd( 3p) 0.00631 0.56196 24 C 2 pz Val( 2p) 1.22465 -0.10543 25 C 2 pz Ryd( 3p) 0.00229 0.67916 26 C 2 dxy Ryd( 3d) 0.00174 2.27013 27 C 2 dxz Ryd( 3d) 0.00157 2.50226 28 C 2 dyz Ryd( 3d) 0.00099 2.02792 29 C 2 dx2y2 Ryd( 3d) 0.00162 2.09967 30 C 2 dz2 Ryd( 3d) 0.00085 2.28561 31 H 3 S Val( 1S) 0.79456 0.05140 32 H 3 S Ryd( 2S) 0.00229 0.61749 33 H 3 px Ryd( 2p) 0.00022 2.55487 34 H 3 py Ryd( 2p) 0.00012 2.29617 35 H 3 pz Ryd( 2p) 0.00033 2.75538 36 H 4 S Val( 1S) 0.79456 0.05140 37 H 4 S Ryd( 2S) 0.00229 0.61749 38 H 4 px Ryd( 2p) 0.00022 2.55487 39 H 4 py Ryd( 2p) 0.00012 2.29617 40 H 4 pz Ryd( 2p) 0.00033 2.75538 41 H 5 S Val( 1S) 0.79456 0.05140 42 H 5 S Ryd( 2S) 0.00229 0.61749 43 H 5 px Ryd( 2p) 0.00022 2.55487 44 H 5 py Ryd( 2p) 0.00012 2.29617 45 H 5 pz Ryd( 2p) 0.00033 2.75538 46 H 6 S Val( 1S) 0.79456 0.05140 47 H 6 S Ryd( 2S) 0.00229 0.61749 48 H 6 px Ryd( 2p) 0.00022 2.55487 49 H 6 py Ryd( 2p) 0.00012 2.29617 50 H 6 pz Ryd( 2p) 0.00033 2.75538 51 F 7 S Cor( 1S) 1.99996 -24.43927 52 F 7 S Val( 2S) 1.84821 -1.24268 53 F 7 S Ryd( 3S) 0.00107 2.14932 54 F 7 S Ryd( 4S) 0.00003 3.96695 55 F 7 px Val( 2p) 1.82059 -0.38572 56 F 7 px Ryd( 3p) 0.00045 1.30725 57 F 7 py Val( 2p) 1.73388 -0.38933 58 F 7 py Ryd( 3p) 0.00033 1.31281 59 F 7 pz Val( 2p) 1.97035 -0.38456 60 F 7 pz Ryd( 3p) 0.00082 1.35757 61 F 7 dxy Ryd( 3d) 0.00116 2.36823 62 F 7 dxz Ryd( 3d) 0.00039 1.94141 63 F 7 dyz Ryd( 3d) 0.00071 1.98974 64 F 7 dx2y2 Ryd( 3d) 0.00120 2.06065 65 F 7 dz2 Ryd( 3d) 0.00037 2.07041 66 F 8 S Cor( 1S) 1.99996 -24.43927 67 F 8 S Val( 2S) 1.84821 -1.24268 68 F 8 S Ryd( 3S) 0.00107 2.14932 69 F 8 S Ryd( 4S) 0.00003 3.96695 70 F 8 px Val( 2p) 1.82059 -0.38572 71 F 8 px Ryd( 3p) 0.00045 1.30725 72 F 8 py Val( 2p) 1.73388 -0.38933 73 F 8 py Ryd( 3p) 0.00033 1.31281 74 F 8 pz Val( 2p) 1.97035 -0.38456 75 F 8 pz Ryd( 3p) 0.00082 1.35757 76 F 8 dxy Ryd( 3d) 0.00116 2.36823 77 F 8 dxz Ryd( 3d) 0.00039 1.94141 78 F 8 dyz Ryd( 3d) 0.00071 1.98974 79 F 8 dx2y2 Ryd( 3d) 0.00120 2.06065 80 F 8 dz2 Ryd( 3d) 0.00037 2.07041 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.02541 1.99916 4.00547 0.02077 6.02541 C 2 -0.02541 1.99916 4.00547 0.02077 6.02541 H 3 0.20247 0.00000 0.79456 0.00297 0.79753 H 4 0.20247 0.00000 0.79456 0.00297 0.79753 H 5 0.20247 0.00000 0.79456 0.00297 0.79753 H 6 0.20247 0.00000 0.79456 0.00297 0.79753 F 7 -0.37953 1.99996 7.37303 0.00655 9.37953 F 8 -0.37953 1.99996 7.37303 0.00655 9.37953 ======================================================================= * Total * 0.00000 7.99824 25.93524 0.06652 34.00000 Natural Population -------------------------------------------------------- Core 7.99824 ( 99.9781% of 8) Valence 25.93524 ( 99.7509% of 26) Natural Minimal Basis 33.93348 ( 99.8044% of 34) Natural Rydberg Basis 0.06652 ( 0.1956% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 2.94)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.06)2p( 2.94)3p( 0.01)3d( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) F 7 [core]2S( 1.85)2p( 5.52) F 8 [core]2S( 1.85)2p( 5.52) 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 33.80257 0.19743 4 7 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99826 ( 99.978% of 8) Valence Lewis 25.80431 ( 99.247% of 26) ================== ============================ Total Lewis 33.80257 ( 99.419% of 34) ----------------------------------------------------- Valence non-Lewis 0.15365 ( 0.452% of 34) Rydberg non-Lewis 0.04379 ( 0.129% of 34) ================== ============================ Total non-Lewis 0.19743 ( 0.581% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99612) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.60%)p 2.49( 71.34%)d 0.00( 0.06%) 0.0002 0.5347 -0.0087 0.0024 -0.4883 0.0020 -0.6890 -0.0102 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0071 -0.0091 ( 50.00%) 0.7071* C 2 s( 28.60%)p 2.49( 71.34%)d 0.00( 0.06%) 0.0002 0.5347 -0.0087 0.0024 0.4883 -0.0020 0.6890 0.0102 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0071 -0.0091 2. (1.98984) BD ( 1) C 1 - H 3 ( 60.76%) 0.7795* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 0.5125 0.0133 0.0003 0.4836 -0.0007 0.0545 0.0127 0.7067 -0.0130 0.0027 0.0194 -0.0003 0.0072 0.0138 ( 39.24%) 0.6264* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0053 -0.0135 -0.0009 -0.0179 3. (1.98984) BD ( 1) C 1 - H 4 ( 60.76%) 0.7795* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 0.5125 0.0133 0.0003 0.4836 -0.0007 0.0545 0.0127 -0.7067 0.0130 0.0027 -0.0194 0.0003 0.0072 0.0138 ( 39.24%) 0.6264* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0053 -0.0135 -0.0009 0.0179 4. (1.99485) BD ( 1) C 1 - F 8 ( 27.63%) 0.5256* C 1 s( 18.97%)p 4.26( 80.77%)d 0.01( 0.26%) -0.0001 0.4336 -0.0409 -0.0064 -0.5392 -0.0222 0.7175 0.0400 0.0000 0.0000 -0.0432 0.0000 0.0000 -0.0097 -0.0244 ( 72.37%) 0.8507* F 8 s( 26.66%)p 2.75( 73.24%)d 0.00( 0.10%) 0.0000 0.5161 -0.0179 0.0022 0.5315 -0.0020 -0.6707 0.0002 0.0000 0.0000 -0.0265 0.0000 0.0000 -0.0076 -0.0155 5. (1.98984) BD ( 1) C 2 - H 5 ( 60.76%) 0.7795* C 2 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 0.5125 0.0133 0.0003 -0.4836 0.0007 -0.0545 -0.0127 0.7067 -0.0130 0.0027 -0.0194 0.0003 0.0072 0.0138 ( 39.24%) 0.6264* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0053 0.0135 0.0009 -0.0179 6. (1.98984) BD ( 1) C 2 - H 6 ( 60.76%) 0.7795* C 2 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 0.5125 0.0133 0.0003 -0.4836 0.0007 -0.0545 -0.0127 -0.7067 0.0130 0.0027 0.0194 -0.0003 0.0072 0.0138 ( 39.24%) 0.6264* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0053 0.0135 0.0009 0.0179 7. (1.99485) BD ( 1) C 2 - F 7 ( 27.63%) 0.5256* C 2 s( 18.97%)p 4.26( 80.77%)d 0.01( 0.26%) 0.0001 -0.4336 0.0409 0.0064 -0.5392 -0.0222 0.7175 0.0400 0.0000 0.0000 0.0432 0.0000 0.0000 0.0097 0.0244 ( 72.37%) 0.8507* F 7 s( 26.66%)p 2.75( 73.24%)d 0.00( 0.10%) 0.0000 -0.5161 0.0179 -0.0022 0.5315 -0.0020 -0.6707 0.0002 0.0000 0.0000 0.0265 0.0000 0.0000 0.0076 0.0155 8. (1.99917) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 1) F 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99996) CR ( 1) F 8 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 12. (1.99379) LP ( 1) F 7 s( 73.28%)p 0.36( 26.72%)d 0.00( 0.00%) -0.0001 0.8560 0.0077 -0.0011 0.3457 -0.0026 -0.3842 0.0036 0.0000 0.0000 0.0045 0.0000 0.0000 0.0005 0.0024 13. (1.97135) LP ( 2) F 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0006 0.0000 -0.0127 0.0187 0.0000 0.0000 14. (1.96443) LP ( 3) F 7 s( 0.08%)p99.99( 99.86%)d 0.70( 0.06%) 0.0000 0.0277 -0.0060 -0.0004 -0.7726 -0.0018 -0.6338 -0.0018 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0229 0.0001 15. (1.99379) LP ( 1) F 8 s( 73.28%)p 0.36( 26.72%)d 0.00( 0.00%) -0.0001 0.8560 0.0077 -0.0011 -0.3457 0.0026 0.3842 -0.0036 0.0000 0.0000 0.0045 0.0000 0.0000 0.0005 0.0024 16. (1.97135) LP ( 2) F 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0006 0.0000 0.0127 -0.0187 0.0000 0.0000 17. (1.96443) LP ( 3) F 8 s( 0.08%)p99.99( 99.86%)d 0.70( 0.06%) 0.0000 0.0277 -0.0060 -0.0004 0.7726 0.0018 0.6338 0.0018 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0229 0.0001 18. (0.00671) RY*( 1) C 1 s( 7.13%)p12.56( 89.51%)d 0.47( 3.36%) 0.0000 0.0276 0.2631 -0.0362 -0.0180 0.4259 0.0492 -0.8432 0.0000 0.0000 0.1040 0.0000 0.0000 -0.1507 0.0112 19. (0.00317) RY*( 2) C 1 s( 14.94%)p 2.97( 44.30%)d 2.73( 40.76%) 0.0000 0.0014 0.3862 -0.0131 -0.0288 0.5960 0.0026 0.2949 0.0000 0.0000 -0.1421 0.0000 0.0000 0.6212 0.0397 20. (0.00293) RY*( 3) C 1 s( 0.00%)p 1.00( 58.00%)d 0.72( 42.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.7616 0.0000 0.3039 -0.5724 0.0000 0.0000 21. (0.00069) RY*( 4) C 1 s( 0.00%)p 1.00( 17.82%)d 4.61( 82.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0326 -0.4208 0.0000 0.9029 -0.0808 0.0000 0.0000 22. (0.00044) RY*( 5) C 1 s( 55.52%)p 0.68( 37.72%)d 0.12( 6.75%) 0.0000 0.0038 0.7420 -0.0681 -0.0320 -0.6073 0.0162 -0.0846 0.0000 0.0000 0.1342 0.0000 0.0000 0.1809 0.1298 23. (0.00038) RY*( 6) C 1 s( 14.56%)p 0.21( 3.04%)d 5.66( 82.40%) 0.0000 -0.0038 0.3623 -0.1196 0.0123 0.0726 -0.0329 0.1545 0.0000 0.0000 -0.7087 0.0000 0.0000 -0.5174 -0.2326 24. (0.00012) RY*( 7) C 1 s( 11.85%)p 2.08( 24.67%)d 5.36( 63.48%) 0.0000 -0.0030 0.2490 -0.2376 -0.0162 0.2904 0.0226 0.4020 0.0000 0.0000 0.6033 0.0000 0.0000 -0.5011 0.1406 25. (0.00004) RY*( 8) C 1 s( 0.00%)p 1.00( 24.26%)d 3.12( 75.74%) 26. (0.00002) RY*( 9) C 1 s( 94.17%)p 0.01( 1.13%)d 0.05( 4.70%) 27. (0.00000) RY*(10) C 1 s( 1.71%)p 0.08( 0.13%)d57.54( 98.16%) 28. (0.00671) RY*( 1) C 2 s( 7.13%)p12.56( 89.51%)d 0.47( 3.36%) 0.0000 0.0276 0.2631 -0.0362 0.0180 -0.4259 -0.0492 0.8432 0.0000 0.0000 0.1040 0.0000 0.0000 -0.1507 0.0112 29. (0.00317) RY*( 2) C 2 s( 14.94%)p 2.97( 44.30%)d 2.73( 40.76%) 0.0000 0.0014 0.3862 -0.0131 0.0288 -0.5960 -0.0026 -0.2949 0.0000 0.0000 -0.1421 0.0000 0.0000 0.6212 0.0397 30. (0.00293) RY*( 3) C 2 s( 0.00%)p 1.00( 58.00%)d 0.72( 42.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.7616 0.0000 -0.3039 0.5724 0.0000 0.0000 31. (0.00069) RY*( 4) C 2 s( 0.00%)p 1.00( 17.82%)d 4.61( 82.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0326 0.4208 0.0000 0.9029 -0.0808 0.0000 0.0000 32. (0.00044) RY*( 5) C 2 s( 55.52%)p 0.68( 37.72%)d 0.12( 6.75%) 0.0000 0.0038 0.7420 -0.0681 0.0320 0.6073 -0.0162 0.0846 0.0000 0.0000 0.1342 0.0000 0.0000 0.1809 0.1298 33. (0.00038) RY*( 6) C 2 s( 14.56%)p 0.21( 3.04%)d 5.66( 82.40%) 0.0000 -0.0038 0.3623 -0.1196 -0.0123 -0.0726 0.0329 -0.1545 0.0000 0.0000 -0.7087 0.0000 0.0000 -0.5174 -0.2326 34. (0.00012) RY*( 7) C 2 s( 11.85%)p 2.08( 24.67%)d 5.36( 63.48%) 0.0000 -0.0030 0.2490 -0.2376 0.0162 -0.2904 -0.0226 -0.4020 0.0000 0.0000 0.6033 0.0000 0.0000 -0.5011 0.1406 35. (0.00004) RY*( 8) C 2 s( 0.00%)p 1.00( 24.26%)d 3.12( 75.74%) 36. (0.00002) RY*( 9) C 2 s( 94.17%)p 0.01( 1.13%)d 0.05( 4.70%) 37. (0.00000) RY*(10) C 2 s( 1.71%)p 0.08( 0.13%)d57.54( 98.16%) 38. (0.00232) RY*( 1) H 3 s( 99.55%)p 0.00( 0.45%) -0.0043 0.9977 -0.0136 0.0181 0.0632 39. (0.00013) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0034 0.0050 0.4858 0.8466 -0.2173 40. (0.00010) RY*( 3) H 3 s( 0.28%)p99.99( 99.72%) -0.0014 0.0526 0.6612 -0.5183 -0.5398 41. (0.00002) RY*( 4) H 3 s( 0.22%)p99.99( 99.78%) 42. (0.00232) RY*( 1) H 4 s( 99.55%)p 0.00( 0.45%) -0.0043 0.9977 -0.0136 0.0181 -0.0632 43. (0.00013) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0034 0.0050 0.4858 0.8466 0.2173 44. (0.00010) RY*( 3) H 4 s( 0.28%)p99.99( 99.72%) -0.0014 0.0526 0.6612 -0.5183 0.5398 45. (0.00002) RY*( 4) H 4 s( 0.22%)p99.99( 99.78%) 46. (0.00232) RY*( 1) H 5 s( 99.55%)p 0.00( 0.45%) -0.0043 0.9977 0.0136 -0.0181 0.0632 47. (0.00013) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0034 0.0050 -0.4858 -0.8466 -0.2173 48. (0.00010) RY*( 3) H 5 s( 0.28%)p99.99( 99.72%) -0.0014 0.0526 -0.6612 0.5183 -0.5398 49. (0.00002) RY*( 4) H 5 s( 0.22%)p99.99( 99.78%) 50. (0.00232) RY*( 1) H 6 s( 99.55%)p 0.00( 0.45%) -0.0043 0.9977 0.0136 -0.0181 -0.0632 51. (0.00013) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0034 0.0050 -0.4858 -0.8466 0.2173 52. (0.00010) RY*( 3) H 6 s( 0.28%)p99.99( 99.72%) -0.0014 0.0526 -0.6612 0.5183 0.5398 53. (0.00002) RY*( 4) H 6 s( 0.22%)p99.99( 99.78%) 54. (0.00090) RY*( 1) F 7 s( 0.00%)p 1.00( 90.87%)d 0.10( 9.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.9532 0.0000 0.2568 -0.1594 0.0000 0.0000 55. (0.00087) RY*( 2) F 7 s( 19.02%)p 3.70( 70.45%)d 0.55( 10.53%) 0.0000 0.0009 0.4315 0.0633 -0.0034 0.6148 0.0084 0.5713 0.0000 0.0000 -0.0894 0.0000 0.0000 0.2962 0.0977 56. (0.00040) RY*( 3) F 7 s( 74.87%)p 0.32( 23.94%)d 0.02( 1.19%) 0.0000 0.0026 0.8524 0.1489 -0.0168 -0.4800 0.0106 -0.0927 0.0000 0.0000 0.0793 0.0000 0.0000 -0.0746 -0.0016 57. (0.00002) RY*( 4) F 7 s( 25.63%)p 2.89( 74.13%)d 0.01( 0.25%) 58. (0.00001) RY*( 5) F 7 s( 4.42%)p 0.32( 1.42%)d21.29( 94.16%) 59. (0.00002) RY*( 6) F 7 s( 0.00%)p 1.00( 6.68%)d13.97( 93.32%) 60. (0.00002) RY*( 7) F 7 s( 4.16%)p 2.69( 11.16%)d20.37( 84.68%) 61. (0.00000) RY*( 8) F 7 s( 0.00%)p 1.00( 2.50%)d38.95( 97.50%) 62. (0.00000) RY*( 9) F 7 s( 71.81%)p 0.26( 18.85%)d 0.13( 9.34%) 63. (0.00000) RY*(10) F 7 s( 0.06%)p 4.33( 0.24%)d99.99( 99.70%) 64. (0.00090) RY*( 1) F 8 s( 0.00%)p 1.00( 90.87%)d 0.10( 9.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.9532 0.0000 -0.2568 0.1594 0.0000 0.0000 65. (0.00087) RY*( 2) F 8 s( 19.02%)p 3.70( 70.45%)d 0.55( 10.53%) 0.0000 0.0009 0.4315 0.0633 0.0034 -0.6148 -0.0084 -0.5713 0.0000 0.0000 -0.0894 0.0000 0.0000 0.2962 0.0977 66. (0.00040) RY*( 3) F 8 s( 74.87%)p 0.32( 23.94%)d 0.02( 1.19%) 0.0000 0.0026 0.8524 0.1489 0.0168 0.4800 -0.0106 0.0927 0.0000 0.0000 0.0793 0.0000 0.0000 -0.0746 -0.0016 67. (0.00002) RY*( 4) F 8 s( 25.63%)p 2.89( 74.13%)d 0.01( 0.25%) 68. (0.00001) RY*( 5) F 8 s( 4.42%)p 0.32( 1.42%)d21.29( 94.16%) 69. (0.00002) RY*( 6) F 8 s( 0.00%)p 1.00( 6.68%)d13.97( 93.32%) 70. (0.00002) RY*( 7) F 8 s( 4.16%)p 2.69( 11.16%)d20.37( 84.68%) 71. (0.00000) RY*( 8) F 8 s( 0.00%)p 1.00( 2.50%)d38.95( 97.50%) 72. (0.00000) RY*( 9) F 8 s( 71.81%)p 0.26( 18.85%)d 0.13( 9.34%) 73. (0.00000) RY*(10) F 8 s( 0.06%)p 4.33( 0.24%)d99.99( 99.70%) 74. (0.03080) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.60%)p 2.49( 71.34%)d 0.00( 0.06%) 0.0002 0.5347 -0.0087 0.0024 -0.4883 0.0020 -0.6890 -0.0102 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0071 -0.0091 ( 50.00%) -0.7071* C 2 s( 28.60%)p 2.49( 71.34%)d 0.00( 0.06%) 0.0002 0.5347 -0.0087 0.0024 0.4883 -0.0020 0.6890 0.0102 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0071 -0.0091 75. (0.02344) BD*( 1) C 1 - H 3 ( 39.24%) 0.6264* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 -0.5125 -0.0133 -0.0003 -0.4836 0.0007 -0.0545 -0.0127 -0.7067 0.0130 -0.0027 -0.0194 0.0003 -0.0072 -0.0138 ( 60.76%) -0.7795* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0053 0.0135 0.0009 0.0179 76. (0.02344) BD*( 1) C 1 - H 4 ( 39.24%) 0.6264* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 -0.5125 -0.0133 -0.0003 -0.4836 0.0007 -0.0545 -0.0127 0.7067 -0.0130 -0.0027 0.0194 -0.0003 -0.0072 -0.0138 ( 60.76%) -0.7795* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0053 0.0135 0.0009 -0.0179 77. (0.01455) BD*( 1) C 1 - F 8 ( 72.37%) 0.8507* C 1 s( 18.97%)p 4.26( 80.77%)d 0.01( 0.26%) -0.0001 0.4336 -0.0409 -0.0064 -0.5392 -0.0222 0.7175 0.0400 0.0000 0.0000 -0.0432 0.0000 0.0000 -0.0097 -0.0244 ( 27.63%) -0.5256* F 8 s( 26.66%)p 2.75( 73.24%)d 0.00( 0.10%) 0.0000 0.5161 -0.0179 0.0022 0.5315 -0.0020 -0.6707 0.0002 0.0000 0.0000 -0.0265 0.0000 0.0000 -0.0076 -0.0155 78. (0.02344) BD*( 1) C 2 - H 5 ( 39.24%) 0.6264* C 2 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 -0.5125 -0.0133 -0.0003 0.4836 -0.0007 0.0545 0.0127 -0.7067 0.0130 -0.0027 0.0194 -0.0003 -0.0072 -0.0138 ( 60.76%) -0.7795* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0053 -0.0135 -0.0009 0.0179 79. (0.02344) BD*( 1) C 2 - H 6 ( 39.24%) 0.6264* C 2 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 -0.5125 -0.0133 -0.0003 0.4836 -0.0007 0.0545 0.0127 0.7067 -0.0130 -0.0027 -0.0194 0.0003 -0.0072 -0.0138 ( 60.76%) -0.7795* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0053 -0.0135 -0.0009 -0.0179 80. (0.01455) BD*( 1) C 2 - F 7 ( 72.37%) 0.8507* C 2 s( 18.97%)p 4.26( 80.77%)d 0.01( 0.26%) 0.0001 -0.4336 0.0409 0.0064 -0.5392 -0.0222 0.7175 0.0400 0.0000 0.0000 0.0432 0.0000 0.0000 0.0097 0.0244 ( 27.63%) -0.5256* F 7 s( 26.66%)p 2.75( 73.24%)d 0.00( 0.10%) 0.0000 -0.5161 0.0179 -0.0022 0.5315 -0.0020 -0.6707 0.0002 0.0000 0.0000 0.0265 0.0000 0.0000 0.0076 0.0155 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 ======================================================================================== 2. BD ( 1) C 1 - H 3 35.5 3.1 35.1 7.9 2.8 -- -- -- 3. BD ( 1) C 1 - H 4 144.5 3.1 144.9 7.9 2.8 -- -- -- 4. BD ( 1) C 1 - F 8 90.0 127.7 90.0 126.5 1.2 -- -- -- 5. BD ( 1) C 2 - H 5 35.5 183.1 35.1 187.9 2.8 -- -- -- 6. BD ( 1) C 2 - H 6 144.5 183.1 144.9 187.9 2.8 -- -- -- 7. BD ( 1) C 2 - F 7 90.0 307.7 90.0 306.5 1.2 -- -- -- 12. LP ( 1) F 7 -- -- 90.0 312.0 -- -- -- -- 13. LP ( 2) F 7 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 7 -- -- 90.0 219.4 -- -- -- -- 15. LP ( 1) F 8 -- -- 90.0 132.0 -- -- -- -- 16. LP ( 2) F 8 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 3) F 8 -- -- 90.0 39.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 55. RY*( 2) F 7 0.55 2.13 0.031 1. BD ( 1) C 1 - C 2 / 65. RY*( 2) F 8 0.55 2.13 0.031 1. BD ( 1) C 1 - C 2 / 77. BD*( 1) C 1 - F 8 0.61 0.87 0.021 1. BD ( 1) C 1 - C 2 / 80. BD*( 1) C 2 - F 7 0.61 0.87 0.021 2. BD ( 1) C 1 - H 3 / 77. BD*( 1) C 1 - F 8 1.07 0.76 0.025 2. BD ( 1) C 1 - H 3 / 79. BD*( 1) C 2 - H 6 2.49 0.97 0.044 3. BD ( 1) C 1 - H 4 / 77. BD*( 1) C 1 - F 8 1.07 0.76 0.025 3. BD ( 1) C 1 - H 4 / 78. BD*( 1) C 2 - H 5 2.49 0.97 0.044 4. BD ( 1) C 1 - F 8 / 18. RY*( 1) C 1 0.56 1.57 0.026 4. BD ( 1) C 1 - F 8 / 80. BD*( 1) C 2 - F 7 1.82 1.15 0.041 5. BD ( 1) C 2 - H 5 / 76. BD*( 1) C 1 - H 4 2.49 0.97 0.044 5. BD ( 1) C 2 - H 5 / 80. BD*( 1) C 2 - F 7 1.07 0.76 0.025 6. BD ( 1) C 2 - H 6 / 75. BD*( 1) C 1 - H 3 2.49 0.97 0.044 6. BD ( 1) C 2 - H 6 / 80. BD*( 1) C 2 - F 7 1.07 0.76 0.025 7. BD ( 1) C 2 - F 7 / 28. RY*( 1) C 2 0.56 1.57 0.026 7. BD ( 1) C 2 - F 7 / 77. BD*( 1) C 1 - F 8 1.82 1.15 0.041 8. CR ( 1) C 1 / 29. RY*( 2) C 2 0.75 11.45 0.083 8. CR ( 1) C 1 / 77. BD*( 1) C 1 - F 8 2.75 10.39 0.151 9. CR ( 1) C 2 / 19. RY*( 2) C 1 0.75 11.45 0.083 9. CR ( 1) C 2 / 80. BD*( 1) C 2 - F 7 2.75 10.39 0.151 10. CR ( 1) F 7 / 28. RY*( 1) C 2 1.73 25.09 0.186 11. CR ( 1) F 8 / 18. RY*( 1) C 1 1.73 25.09 0.186 12. LP ( 1) F 7 / 28. RY*( 1) C 2 4.82 1.68 0.080 13. LP ( 2) F 7 / 30. RY*( 3) C 2 1.71 1.63 0.047 13. LP ( 2) F 7 / 78. BD*( 1) C 2 - H 5 5.19 0.82 0.058 13. LP ( 2) F 7 / 79. BD*( 1) C 2 - H 6 5.19 0.82 0.058 14. LP ( 3) F 7 / 28. RY*( 1) C 2 0.57 1.04 0.022 14. LP ( 3) F 7 / 29. RY*( 2) C 2 1.13 1.68 0.039 14. LP ( 3) F 7 / 74. BD*( 1) C 1 - C 2 6.64 0.75 0.063 14. LP ( 3) F 7 / 77. BD*( 1) C 1 - F 8 1.72 0.61 0.029 14. LP ( 3) F 7 / 78. BD*( 1) C 2 - H 5 1.56 0.82 0.032 14. LP ( 3) F 7 / 79. BD*( 1) C 2 - H 6 1.56 0.82 0.032 15. LP ( 1) F 8 / 18. RY*( 1) C 1 4.82 1.68 0.080 16. LP ( 2) F 8 / 20. RY*( 3) C 1 1.71 1.63 0.047 16. LP ( 2) F 8 / 75. BD*( 1) C 1 - H 3 5.19 0.82 0.058 16. LP ( 2) F 8 / 76. BD*( 1) C 1 - H 4 5.19 0.82 0.058 17. LP ( 3) F 8 / 18. RY*( 1) C 1 0.57 1.04 0.022 17. LP ( 3) F 8 / 19. RY*( 2) C 1 1.13 1.68 0.039 17. LP ( 3) F 8 / 74. BD*( 1) C 1 - C 2 6.64 0.75 0.063 17. LP ( 3) F 8 / 75. BD*( 1) C 1 - H 3 1.56 0.82 0.032 17. LP ( 3) F 8 / 76. BD*( 1) C 1 - H 4 1.56 0.82 0.032 17. LP ( 3) F 8 / 80. BD*( 1) C 2 - F 7 1.72 0.61 0.029 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4F2) 1. BD ( 1) C 1 - C 2 1.99612 -0.64181 77(g),80(g),55(v),65(v) 2. BD ( 1) C 1 - H 3 1.98984 -0.53439 79(v),77(g) 3. BD ( 1) C 1 - H 4 1.98984 -0.53439 78(v),77(g) 4. BD ( 1) C 1 - F 8 1.99485 -0.92284 80(v),18(g) 5. BD ( 1) C 2 - H 5 1.98984 -0.53439 76(v),80(g) 6. BD ( 1) C 2 - H 6 1.98984 -0.53439 75(v),80(g) 7. BD ( 1) C 2 - F 7 1.99485 -0.92284 77(v),28(g) 8. CR ( 1) C 1 1.99917 -10.16312 77(g),29(v) 9. CR ( 1) C 2 1.99917 -10.16312 80(g),19(v) 10. CR ( 1) F 7 1.99996 -24.43964 28(v) 11. CR ( 1) F 8 1.99996 -24.43964 18(v) 12. LP ( 1) F 7 1.99379 -1.03155 28(v) 13. LP ( 2) F 7 1.97135 -0.38506 78(v),79(v),30(v) 14. LP ( 3) F 7 1.96443 -0.38553 74(v),77(r),78(v),79(v) 29(v),28(v) 15. LP ( 1) F 8 1.99379 -1.03155 18(v) 16. LP ( 2) F 8 1.97135 -0.38506 75(v),76(v),20(v) 17. LP ( 3) F 8 1.96443 -0.38553 74(v),80(r),75(v),76(v) 19(v),18(v) 18. RY*( 1) C 1 0.00671 0.64952 19. RY*( 2) C 1 0.00317 1.28984 20. RY*( 3) C 1 0.00293 1.24282 21. RY*( 4) C 1 0.00069 2.22287 22. RY*( 5) C 1 0.00044 1.04062 23. RY*( 6) C 1 0.00038 2.04884 24. RY*( 7) C 1 0.00012 1.86853 25. RY*( 8) C 1 0.00004 1.73782 26. RY*( 9) C 1 0.00002 3.98963 27. RY*( 10) C 1 0.00000 2.26528 28. RY*( 1) C 2 0.00671 0.64952 29. RY*( 2) C 2 0.00317 1.28984 30. RY*( 3) C 2 0.00293 1.24282 31. RY*( 4) C 2 0.00069 2.22287 32. RY*( 5) C 2 0.00044 1.04062 33. RY*( 6) C 2 0.00038 2.04884 34. RY*( 7) C 2 0.00012 1.86853 35. RY*( 8) C 2 0.00004 1.73782 36. RY*( 9) C 2 0.00002 3.98963 37. RY*( 10) C 2 0.00000 2.26528 38. RY*( 1) H 3 0.00232 0.61391 39. RY*( 2) H 3 0.00013 2.31008 40. RY*( 3) H 3 0.00010 2.32288 41. RY*( 4) H 3 0.00002 2.96957 42. RY*( 1) H 4 0.00232 0.61391 43. RY*( 2) H 4 0.00013 2.31008 44. RY*( 3) H 4 0.00010 2.32288 45. RY*( 4) H 4 0.00002 2.96957 46. RY*( 1) H 5 0.00232 0.61391 47. RY*( 2) H 5 0.00013 2.31008 48. RY*( 3) H 5 0.00010 2.32288 49. RY*( 4) H 5 0.00002 2.96957 50. RY*( 1) H 6 0.00232 0.61391 51. RY*( 2) H 6 0.00013 2.31008 52. RY*( 3) H 6 0.00010 2.32288 53. RY*( 4) H 6 0.00002 2.96957 54. RY*( 1) F 7 0.00090 1.36150 55. RY*( 2) F 7 0.00087 1.48701 56. RY*( 3) F 7 0.00040 1.95142 57. RY*( 4) F 7 0.00002 1.58039 58. RY*( 5) F 7 0.00001 2.46076 59. RY*( 6) F 7 0.00002 1.93356 60. RY*( 7) F 7 0.00002 2.22051 61. RY*( 8) F 7 0.00000 1.99416 62. RY*( 9) F 7 0.00000 3.60324 63. RY*( 10) F 7 0.00000 1.93101 64. RY*( 1) F 8 0.00090 1.36150 65. RY*( 2) F 8 0.00087 1.48701 66. RY*( 3) F 8 0.00040 1.95142 67. RY*( 4) F 8 0.00002 1.58039 68. RY*( 5) F 8 0.00001 2.46076 69. RY*( 6) F 8 0.00002 1.93356 70. RY*( 7) F 8 0.00002 2.22051 71. RY*( 8) F 8 0.00000 1.99416 72. RY*( 9) F 8 0.00000 3.60324 73. RY*( 10) F 8 0.00000 1.93101 74. BD*( 1) C 1 - C 2 0.03080 0.36706 75. BD*( 1) C 1 - H 3 0.02344 0.43855 76. BD*( 1) C 1 - H 4 0.02344 0.43855 77. BD*( 1) C 1 - F 8 0.01455 0.22382 78. BD*( 1) C 2 - H 5 0.02344 0.43855 79. BD*( 1) C 2 - H 6 0.02344 0.43855 80. BD*( 1) C 2 - F 7 0.01455 0.22382 ------------------------------- Total Lewis 33.80257 ( 99.4193%) Valence non-Lewis 0.15365 ( 0.4519%) Rydberg non-Lewis 0.04379 ( 0.1288%) ------------------------------- Total unit 1 34.00000 (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 --- -12.1625 0.0016 0.0016 0.0020 6.6685 32.7523 Low frequencies --- 131.3822 274.4441 459.1603 Diagonal vibrational polarizability: 5.2020792 5.5295146 17.7386434 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 AU BU AG Frequencies -- 131.3822 274.4441 459.1602 Red. masses -- 3.4801 4.7386 9.4251 Frc consts -- 0.0354 0.2103 1.1707 IR Inten -- 11.2126 17.2633 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.24 0.16 0.00 -0.14 0.22 0.00 2 6 0.00 0.00 0.24 0.24 0.16 0.00 0.14 -0.22 0.00 3 1 -0.19 0.20 0.36 0.22 0.37 0.01 -0.14 0.32 -0.01 4 1 0.19 -0.20 0.36 0.22 0.37 -0.01 -0.14 0.32 0.01 5 1 0.19 -0.20 0.36 0.22 0.37 -0.01 0.14 -0.32 -0.01 6 1 -0.19 0.20 0.36 0.22 0.37 0.01 0.14 -0.32 0.01 7 9 0.00 0.00 -0.19 -0.18 -0.14 0.00 0.01 -0.44 0.00 8 9 0.00 0.00 -0.19 -0.18 -0.14 0.00 -0.01 0.44 0.00 4 5 6 AU AG AG Frequencies -- 821.3410 1082.9856 1087.2585 Red. masses -- 1.0778 3.1731 5.9604 Frc consts -- 0.4284 2.1927 4.1514 IR Inten -- 0.0484 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.21 0.22 0.00 0.32 -0.19 0.00 2 6 0.00 0.00 -0.05 -0.21 -0.22 0.00 -0.32 0.19 0.00 3 1 -0.37 -0.25 0.22 0.23 0.39 -0.01 0.25 -0.30 0.04 4 1 0.37 0.25 0.22 0.23 0.39 0.01 0.25 -0.30 -0.04 5 1 0.37 0.25 0.22 -0.23 -0.39 -0.01 -0.25 0.30 0.04 6 1 -0.37 -0.25 0.22 -0.23 -0.39 0.01 -0.25 0.30 -0.04 7 9 0.00 0.00 0.01 -0.01 0.05 0.00 0.17 -0.15 0.00 8 9 0.00 0.00 0.01 0.01 -0.05 0.00 -0.17 0.15 0.00 7 8 9 BU BG AU Frequencies -- 1098.3424 1190.3279 1238.1805 Red. masses -- 8.2938 1.5287 1.1389 Frc consts -- 5.8949 1.2762 1.0287 IR Inten -- 183.5559 0.0000 2.8001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.34 0.00 0.00 0.00 -0.15 0.00 0.00 0.06 2 6 -0.26 0.34 0.00 0.00 0.00 0.15 0.00 0.00 0.06 3 1 -0.23 0.25 0.00 -0.42 0.21 0.14 0.21 -0.45 -0.05 4 1 -0.23 0.25 0.00 0.42 -0.21 0.14 -0.21 0.45 -0.05 5 1 -0.23 0.25 0.00 -0.42 0.21 -0.14 -0.21 0.45 -0.05 6 1 -0.23 0.25 0.00 0.42 -0.21 -0.14 0.21 -0.45 -0.05 7 9 0.19 -0.24 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 8 9 0.19 -0.24 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 10 11 12 BG BU AG Frequencies -- 1303.6975 1373.9416 1470.7392 Red. masses -- 1.1131 1.2361 1.4373 Frc consts -- 1.1147 1.3748 1.8318 IR Inten -- 0.0000 17.4600 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.03 -0.09 0.00 0.00 0.14 0.00 2 6 0.00 0.00 -0.07 -0.03 -0.09 0.00 0.00 -0.14 0.00 3 1 0.10 0.49 -0.03 -0.03 0.49 -0.02 -0.02 -0.49 0.05 4 1 -0.10 -0.49 -0.03 -0.03 0.49 0.02 -0.02 -0.49 -0.05 5 1 0.10 0.49 0.03 -0.03 0.49 0.02 0.02 0.49 0.05 6 1 -0.10 -0.49 0.03 -0.03 0.49 -0.02 0.02 0.49 -0.05 7 9 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 8 9 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 13 14 15 AG BU AG Frequencies -- 1534.3594 1545.2780 3050.7897 Red. masses -- 1.0871 1.0892 1.0570 Frc consts -- 1.5079 1.5324 5.7961 IR Inten -- 0.0000 1.9776 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.06 0.00 0.00 0.05 0.01 0.00 2 6 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.05 -0.01 0.00 3 1 -0.39 0.05 0.30 0.39 -0.01 -0.30 -0.28 -0.02 -0.41 4 1 -0.39 0.05 -0.30 0.39 -0.01 0.30 -0.28 -0.02 0.41 5 1 0.39 -0.05 0.30 0.39 -0.01 0.30 0.28 0.02 -0.41 6 1 0.39 -0.05 -0.30 0.39 -0.01 -0.30 0.28 0.02 0.41 7 9 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 BU BG AU Frequencies -- 3056.6575 3094.0891 3119.1221 Red. masses -- 1.0553 1.1092 1.1132 Frc consts -- 5.8090 6.2564 6.3810 IR Inten -- 68.5981 0.0000 74.6721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 2 6 -0.05 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.07 3 1 0.28 0.02 0.41 -0.29 -0.02 -0.41 0.29 0.03 0.41 4 1 0.28 0.02 -0.41 0.29 0.02 -0.41 -0.29 -0.03 0.41 5 1 0.28 0.02 -0.41 -0.29 -0.02 0.41 -0.29 -0.03 0.41 6 1 0.28 0.02 0.41 0.29 0.02 0.41 0.29 0.03 0.41 7 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 9 and mass 18.99840 Atom 8 has atomic number 9 and mass 18.99840 Molecular mass: 66.02811 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 56.57120 468.29306 501.96844 X -0.16396 0.98647 0.00000 Y 0.98647 0.16396 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.53106 0.18496 0.17255 Rotational constants (GHZ): 31.90212 3.85387 3.59533 Zero-point vibrational energy 161089.7 (Joules/Mol) 38.50136 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.03 394.86 660.63 1181.73 1558.17 (Kelvin) 1564.32 1580.27 1712.61 1781.46 1875.73 1976.79 2116.06 2207.60 2223.31 4389.40 4397.84 4451.70 4487.72 Zero-point correction= 0.061356 (Hartree/Particle) Thermal correction to Energy= 0.065789 Thermal correction to Enthalpy= 0.066734 Thermal correction to Gibbs Free Energy= 0.034894 Sum of electronic and zero-point Energies= -278.222427 Sum of electronic and thermal Energies= -278.217994 Sum of electronic and thermal Enthalpies= -278.217050 Sum of electronic and thermal Free Energies= -278.248889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.283 13.296 67.011 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.481 Rotational 0.889 2.981 22.724 Vibrational 39.506 7.335 5.807 Vibration 1 0.612 1.922 2.926 Vibration 2 0.677 1.721 1.568 Vibration 3 0.817 1.341 0.769 Q Log10(Q) Ln(Q) Total Bot 0.890747D-16 -16.050245 -36.957056 Total V=0 0.148394D+13 12.171417 28.025723 Vib (Bot) 0.204642D-27 -27.689005 -63.756290 Vib (Bot) 1 0.155116D+01 0.190656 0.439001 Vib (Bot) 2 0.702587D+00 -0.153300 -0.352986 Vib (Bot) 3 0.370690D+00 -0.430989 -0.992389 Vib (V=0) 0.340924D+01 0.532657 1.226489 Vib (V=0) 1 0.212975D+01 0.328329 0.756005 Vib (V=0) 2 0.136234D+01 0.134285 0.309203 Vib (V=0) 3 0.112242D+01 0.050157 0.115490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210886D+08 7.324048 16.864245 Rotational 0.206401D+05 4.314711 9.934990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102060 -0.000156984 0.000000000 2 6 0.000102060 0.000156984 0.000000000 3 1 0.000025881 0.000005730 -0.000015695 4 1 0.000025881 0.000005730 0.000015695 5 1 -0.000025881 -0.000005730 -0.000015695 6 1 -0.000025881 -0.000005730 0.000015695 7 9 0.000009219 -0.000040748 0.000000000 8 9 -0.000009219 0.000040748 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156984 RMS 0.000056792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00286 0.01837 0.03011 0.05893 0.07651 Eigenvalues --- 0.08188 0.11540 0.12112 0.15576 0.19039 Eigenvalues --- 0.19195 0.30568 0.50226 0.71467 0.75583 Eigenvalues --- 0.78802 0.86331 0.86524 Angle between quadratic step and forces= 45.71 degrees. ClnCor: largest displacement from symmetrization is 4.34D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.80318 -0.00010 0.00000 -0.00014 -0.00016 0.80302 Y1 1.19057 -0.00016 0.00000 -0.00023 -0.00022 1.19035 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.80318 0.00010 0.00000 0.00014 0.00016 -0.80302 Y2 -1.19057 0.00016 0.00000 0.00023 0.00022 -1.19035 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.00449 0.00003 0.00000 0.00019 0.00017 2.00466 Y3 1.25515 0.00001 0.00000 -0.00003 0.00001 1.25516 Z3 1.68516 -0.00002 0.00000 -0.00022 -0.00022 1.68494 X4 2.00449 0.00003 0.00000 0.00019 0.00017 2.00466 Y4 1.25515 0.00001 0.00000 -0.00003 0.00001 1.25516 Z4 -1.68516 0.00002 0.00000 0.00022 0.00022 -1.68494 X5 -2.00449 -0.00003 0.00000 -0.00019 -0.00017 -2.00466 Y5 -1.25515 -0.00001 0.00000 0.00003 -0.00001 -1.25516 Z5 1.68516 -0.00002 0.00000 -0.00022 -0.00022 1.68494 X6 -2.00449 -0.00003 0.00000 -0.00019 -0.00017 -2.00466 Y6 -1.25515 -0.00001 0.00000 0.00003 -0.00001 -1.25516 Z6 -1.68516 0.00002 0.00000 0.00022 0.00022 -1.68494 X7 0.80318 0.00001 0.00000 0.00006 0.00011 0.80329 Y7 -3.26642 -0.00004 0.00000 0.00001 0.00002 -3.26640 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -0.80318 -0.00001 0.00000 -0.00006 -0.00011 -0.80329 Y8 3.26642 0.00004 0.00000 -0.00001 -0.00002 3.26640 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-6.638467D-08 Optimization completed. -- Stationary point found. 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 2 minutes 52.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:13:08 2018.