Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7684. 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\wl4015_c2h4f2_opt_c2h.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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=2,8=2,9=2,10=2,28=1/1; 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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C2H4F2 C2h optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.7501 C 0. 0. 0.7501 H 0.9049 -0.52244 -1.1452 H -0.9049 -0.52244 -1.1452 H 0.9049 0.52244 1.1452 H -0.9049 0.52244 1.1452 F 0. -1.26274 1.22758 F 0. 1.26274 -1.22758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,8) 1.35 estimate D2E/DX2 ! ! R5 R(2,5) 1.1171 estimate D2E/DX2 ! ! R6 R(2,6) 1.1171 estimate D2E/DX2 ! ! R7 R(2,7) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.713 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.713 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.713 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2014 estimate D2E/DX2 ! ! A5 A(3,1,8) 108.2014 estimate D2E/DX2 ! ! A6 A(4,1,8) 108.2014 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.713 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.713 estimate D2E/DX2 ! ! A9 A(1,2,7) 110.713 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.2014 estimate D2E/DX2 ! ! A11 A(5,2,7) 108.2014 estimate D2E/DX2 ! ! A12 A(6,2,7) 108.2014 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.750099 2 6 0 0.000000 0.000000 0.750099 3 1 0 0.904895 -0.522442 -1.145198 4 1 0 -0.904895 -0.522442 -1.145198 5 1 0 0.904895 0.522442 1.145198 6 1 0 -0.904895 0.522442 1.145198 7 9 0 0.000000 -1.262741 1.227576 8 9 0 0.000000 1.262741 -1.227576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500198 0.000000 3 H 1.117087 2.164239 0.000000 4 H 1.117087 2.164239 1.809791 0.000000 5 H 2.164239 1.117087 2.517478 3.100490 0.000000 6 H 2.164239 1.117087 3.100490 2.517478 1.809791 7 F 2.346426 1.350000 2.645173 2.645173 2.003122 8 F 1.350000 2.346426 2.003122 2.003122 2.645173 6 7 8 6 H 0.000000 7 F 2.003122 0.000000 8 F 2.645173 3.522192 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 0.403670 0.632218 0.000000 2 6 0 -0.403670 -0.632218 0.000000 3 1 0 1.056632 0.684071 0.904895 4 1 0 1.056632 0.684071 -0.904895 5 1 0 -1.056632 -0.684071 0.904895 6 1 0 -1.056632 -0.684071 -0.904895 7 9 0 0.403670 -1.714208 0.000000 8 9 0 -0.403670 1.714208 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 33.1893422 3.9142932 3.6691758 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 126.8550835163 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= 3.72D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (AG) (BG) Virtual (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (BG) (BU) (AU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (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) = -278.280104287 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BG) Virtual (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) (BG) (BU) (AU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AG) (BU) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.68752 -24.68752 -10.26866 -10.26840 -1.20967 Alpha occ. eigenvalues -- -1.20418 -0.76218 -0.63735 -0.52439 -0.52197 Alpha occ. eigenvalues -- -0.50246 -0.46896 -0.46079 -0.39534 -0.35136 Alpha occ. eigenvalues -- -0.32599 -0.32498 Alpha virt. eigenvalues -- 0.08332 0.10000 0.12577 0.14588 0.18767 Alpha virt. eigenvalues -- 0.22374 0.25569 0.49933 0.53187 0.55077 Alpha virt. eigenvalues -- 0.55830 0.62164 0.67501 0.77546 0.79660 Alpha virt. eigenvalues -- 0.85293 0.85981 0.88113 1.04111 1.14560 Alpha virt. eigenvalues -- 1.17450 1.17534 1.33008 1.33196 1.38153 Alpha virt. eigenvalues -- 1.40828 1.41098 1.60282 1.62005 1.74528 Alpha virt. eigenvalues -- 1.76335 1.80202 1.81525 1.83611 1.96249 Alpha virt. eigenvalues -- 1.99232 2.00283 2.01449 2.02014 2.02652 Alpha virt. eigenvalues -- 2.05333 2.10340 2.15773 2.24706 2.35325 Alpha virt. eigenvalues -- 2.42996 2.43286 2.67253 2.71954 2.73435 Alpha virt. eigenvalues -- 2.78857 2.86916 2.88170 3.02292 3.06318 Alpha virt. eigenvalues -- 3.16190 3.26621 3.33020 3.46393 4.03195 Alpha virt. eigenvalues -- 4.29852 4.50511 4.60339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.719262 0.317293 0.361558 0.361558 -0.042855 -0.042855 2 C 0.317293 4.719262 -0.042855 -0.042855 0.361558 0.361558 3 H 0.361558 -0.042855 0.671692 -0.053975 -0.011421 0.007385 4 H 0.361558 -0.042855 -0.053975 0.671692 0.007385 -0.011421 5 H -0.042855 0.361558 -0.011421 0.007385 0.671692 -0.053975 6 H -0.042855 0.361558 0.007385 -0.011421 -0.053975 0.671692 7 F -0.027151 0.247068 0.003891 0.003891 -0.032134 -0.032134 8 F 0.247068 -0.027151 -0.032134 -0.032134 0.003891 0.003891 7 8 1 C -0.027151 0.247068 2 C 0.247068 -0.027151 3 H 0.003891 -0.032134 4 H 0.003891 -0.032134 5 H -0.032134 0.003891 6 H -0.032134 0.003891 7 F 9.134036 0.000376 8 F 0.000376 9.134036 Mulliken charges: 1 1 C 0.106123 2 C 0.106123 3 H 0.095860 4 H 0.095860 5 H 0.095860 6 H 0.095860 7 F -0.297842 8 F -0.297842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297842 2 C 0.297842 7 F -0.297842 8 F -0.297842 Electronic spatial extent (au): = 310.5817 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= -21.9005 YY= -27.6010 ZZ= -21.4931 XY= 2.2674 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7644 YY= -3.9361 ZZ= 2.1717 XY= 2.2674 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= -57.3994 YYYY= -230.8400 ZZZZ= -32.0026 XXXY= 5.0128 XXXZ= 0.0000 YYYX= 8.1213 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.3951 XXZZ= -13.6488 YYZZ= -41.0446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.4679 N-N= 1.268550835163D+02 E-N=-9.120912744770D+02 KE= 2.763524077824D+02 Symmetry AG KE= 1.314731300531D+02 Symmetry BG KE= 8.465715461608D+00 Symmetry AU KE= 8.418619554564D+00 Symmetry BU KE= 1.279949427131D+02 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 0.000000000 -0.036363223 -0.017665921 2 6 0.000000000 0.036363223 0.017665921 3 1 -0.009662808 0.002001785 0.005892732 4 1 0.009662808 0.002001785 0.005892732 5 1 -0.009662808 -0.002001785 -0.005892732 6 1 0.009662808 -0.002001785 -0.005892732 7 9 0.000000000 -0.028763163 0.005114685 8 9 0.000000000 0.028763163 -0.005114685 ------------------------------------------------------------------- Cartesian Forces: Max 0.036363223 RMS 0.015143896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028712803 RMS 0.009458689 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00763 0.05841 0.05841 0.06105 0.06105 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22312 Eigenvalues --- 0.22312 0.31861 0.31861 0.31861 0.31861 Eigenvalues --- 0.32357 0.55021 0.55021 RFO step: Lambda=-6.21432874D-03 EMin= 7.63333569D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02633886 RMS(Int)= 0.00044922 Iteration 2 RMS(Cart)= 0.00043442 RMS(Int)= 0.00013362 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013362 ClnCor: largest displacement from symmetrization is 6.62D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83496 0.01100 0.00000 0.03334 0.03334 2.86830 R2 2.11099 -0.01085 0.00000 -0.03340 -0.03340 2.07759 R3 2.11099 -0.01085 0.00000 -0.03340 -0.03340 2.07759 R4 2.55113 0.02871 0.00000 0.05160 0.05160 2.60273 R5 2.11099 -0.01085 0.00000 -0.03340 -0.03340 2.07759 R6 2.11099 -0.01085 0.00000 -0.03340 -0.03340 2.07759 R7 2.55113 0.02871 0.00000 0.05160 0.05160 2.60273 A1 1.93231 -0.00151 0.00000 -0.01396 -0.01418 1.91813 A2 1.93231 -0.00151 0.00000 -0.01396 -0.01418 1.91813 A3 1.93231 -0.00798 0.00000 -0.03044 -0.03055 1.90176 A4 1.88847 0.00047 0.00000 -0.00754 -0.00786 1.88061 A5 1.88847 0.00552 0.00000 0.03426 0.03415 1.92262 A6 1.88847 0.00552 0.00000 0.03426 0.03415 1.92262 A7 1.93231 -0.00151 0.00000 -0.01396 -0.01418 1.91813 A8 1.93231 -0.00151 0.00000 -0.01396 -0.01418 1.91813 A9 1.93231 -0.00798 0.00000 -0.03044 -0.03055 1.90176 A10 1.88847 0.00047 0.00000 -0.00754 -0.00786 1.88061 A11 1.88847 0.00552 0.00000 0.03426 0.03415 1.92262 A12 1.88847 0.00552 0.00000 0.03426 0.03415 1.92262 D1 1.04720 0.00139 0.00000 0.02774 0.02763 1.07482 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00070 0.00000 0.01387 0.01381 -1.03338 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00139 0.00000 -0.02774 -0.02763 -1.07482 D6 1.04720 -0.00070 0.00000 -0.01387 -0.01381 1.03338 D7 -1.04720 0.00070 0.00000 0.01387 0.01381 -1.03338 D8 1.04720 -0.00070 0.00000 -0.01387 -0.01381 1.03338 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028713 0.000450 NO RMS Force 0.009459 0.000300 NO Maximum Displacement 0.059374 0.001800 NO RMS Displacement 0.026383 0.001200 NO Predicted change in Energy=-3.169245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.005264 -0.758902 2 6 0 0.000000 0.005264 0.758902 3 1 0 0.888039 -0.537045 -1.129455 4 1 0 -0.888039 -0.537045 -1.129455 5 1 0 0.888039 0.537045 1.129455 6 1 0 -0.888039 0.537045 1.129455 7 9 0 0.000000 -1.294160 1.215488 8 9 0 0.000000 1.294160 -1.215488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517841 0.000000 3 H 1.099415 2.156062 0.000000 4 H 1.099415 2.156062 1.776079 0.000000 5 H 2.156062 1.099415 2.501268 3.067702 0.000000 6 H 2.156062 1.099415 3.067702 2.501268 1.776079 7 F 2.357853 1.377307 2.619274 2.619274 2.036990 8 F 1.377307 2.357853 2.036990 2.036990 2.619274 6 7 8 6 H 0.000000 7 F 2.036990 0.000000 8 F 2.619274 3.550923 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 0.419254 0.632603 0.000000 2 6 0 -0.419254 -0.632603 0.000000 3 1 0 1.067109 0.652199 0.888039 4 1 0 1.067109 0.652199 -0.888039 5 1 0 -1.067109 -0.652199 0.888039 6 1 0 -1.067109 -0.652199 -0.888039 7 9 0 0.419254 -1.725250 0.000000 8 9 0 -0.419254 1.725250 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 32.2497495 3.8699152 3.6123203 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 125.7872098786 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= 3.95D-03 NBF= 27 13 13 27 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 27 13 13 27 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000871 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -278.283461345 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0072 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 0.000000000 -0.012811384 -0.000080190 2 6 0.000000000 0.012811384 0.000080190 3 1 -0.000575696 0.002481149 -0.000190464 4 1 0.000575696 0.002481149 -0.000190464 5 1 -0.000575696 -0.002481149 0.000190464 6 1 0.000575696 -0.002481149 0.000190464 7 9 0.000000000 -0.005056735 0.001724753 8 9 0.000000000 0.005056735 -0.001724753 ------------------------------------------------------------------- Cartesian Forces: Max 0.012811384 RMS 0.004140561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005342412 RMS 0.001826970 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.36D-03 DEPred=-3.17D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3106D-01 Trust test= 1.06D+00 RLast= 1.44D-01 DXMaxT set to 4.31D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.06037 0.06037 0.06303 0.06874 Eigenvalues --- 0.16000 0.16000 0.16000 0.16629 0.22348 Eigenvalues --- 0.22395 0.29558 0.31861 0.31861 0.31861 Eigenvalues --- 0.32258 0.48787 0.55021 RFO step: Lambda=-4.40840485D-04 EMin= 7.63333569D-03 Quartic linear search produced a step of 0.10200. Iteration 1 RMS(Cart)= 0.00707291 RMS(Int)= 0.00012802 Iteration 2 RMS(Cart)= 0.00008726 RMS(Int)= 0.00009711 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009711 ClnCor: largest displacement from symmetrization is 5.36D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86830 0.00221 0.00340 0.00664 0.01004 2.87834 R2 2.07759 -0.00160 -0.00341 -0.00467 -0.00807 2.06952 R3 2.07759 -0.00160 -0.00341 -0.00467 -0.00807 2.06952 R4 2.60273 0.00534 0.00526 0.00934 0.01460 2.61733 R5 2.07759 -0.00160 -0.00341 -0.00467 -0.00807 2.06952 R6 2.07759 -0.00160 -0.00341 -0.00467 -0.00807 2.06952 R7 2.60273 0.00534 0.00526 0.00934 0.01460 2.61733 A1 1.91813 0.00127 -0.00145 0.01148 0.00991 1.92804 A2 1.91813 0.00127 -0.00145 0.01148 0.00991 1.92804 A3 1.90176 -0.00100 -0.00312 -0.00847 -0.01158 1.89018 A4 1.88061 0.00022 -0.00080 0.01416 0.01310 1.89371 A5 1.92262 -0.00086 0.00348 -0.01417 -0.01068 1.91194 A6 1.92262 -0.00086 0.00348 -0.01417 -0.01068 1.91194 A7 1.91813 0.00127 -0.00145 0.01148 0.00991 1.92804 A8 1.91813 0.00127 -0.00145 0.01148 0.00991 1.92804 A9 1.90176 -0.00100 -0.00312 -0.00847 -0.01158 1.89018 A10 1.88061 0.00022 -0.00080 0.01416 0.01310 1.89371 A11 1.92262 -0.00086 0.00348 -0.01417 -0.01068 1.91194 A12 1.92262 -0.00086 0.00348 -0.01417 -0.01068 1.91194 D1 1.07482 -0.00181 0.00282 -0.03130 -0.02862 1.04620 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.03338 -0.00090 0.00141 -0.01565 -0.01431 -1.04770 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07482 0.00181 -0.00282 0.03130 0.02862 -1.04620 D6 1.03338 0.00090 -0.00141 0.01565 0.01431 1.04770 D7 -1.03338 -0.00090 0.00141 -0.01565 -0.01431 -1.04770 D8 1.03338 0.00090 -0.00141 0.01565 0.01431 1.04770 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005342 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.016335 0.001800 NO RMS Displacement 0.007051 0.001200 NO Predicted change in Energy=-2.540848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.013908 -0.761450 2 6 0 0.000000 0.013908 0.761450 3 1 0 0.888800 -0.533374 -1.134987 4 1 0 -0.888800 -0.533374 -1.134987 5 1 0 0.888800 0.533374 1.134987 6 1 0 -0.888800 0.533374 1.134987 7 9 0 0.000000 -1.292922 1.220265 8 9 0 0.000000 1.292922 -1.220265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523153 0.000000 3 H 1.095144 2.164707 0.000000 4 H 1.095144 2.164707 1.777599 0.000000 5 H 2.164707 1.095144 2.508134 3.074182 0.000000 6 H 2.164707 1.095144 3.074182 2.508134 1.777599 7 F 2.358616 1.385033 2.629466 2.629466 2.032878 8 F 1.385033 2.358616 2.032878 2.032878 2.629466 6 7 8 6 H 0.000000 7 F 2.032878 0.000000 8 F 2.629466 3.555668 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 0.424599 0.632230 0.000000 2 6 0 -0.424599 -0.632230 0.000000 3 1 0 1.063615 0.664385 0.888800 4 1 0 1.063615 0.664385 -0.888800 5 1 0 -1.063615 -0.664385 0.888800 6 1 0 -1.063615 -0.664385 -0.888800 7 9 0 0.424599 -1.726386 0.000000 8 9 0 -0.424599 1.726386 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.8952171 3.8613796 3.6006881 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 125.4978762545 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= 3.97D-03 NBF= 27 13 13 27 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 27 13 13 27 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001257 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. SCF Done: E(RB3LYP) = -278.283744894 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0072 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 0.000000000 -0.002204144 0.002615791 2 6 0.000000000 0.002204144 -0.002615791 3 1 0.000803696 0.000255496 -0.000029253 4 1 -0.000803696 0.000255496 -0.000029253 5 1 0.000803696 -0.000255496 0.000029253 6 1 -0.000803696 -0.000255496 0.000029253 7 9 0.000000000 -0.001958585 0.000993723 8 9 0.000000000 0.001958585 -0.000993723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615791 RMS 0.001222984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002177013 RMS 0.000733006 Search for a local minimum. Step number 3 out of a maximum of 38 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= -2.84D-04 DEPred=-2.54D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 7.2496D-01 2.0581D-01 Trust test= 1.12D+00 RLast= 6.86D-02 DXMaxT set to 4.31D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05712 0.06105 0.06105 0.06182 Eigenvalues --- 0.16000 0.16000 0.16000 0.17415 0.22385 Eigenvalues --- 0.23117 0.31192 0.31861 0.31861 0.31861 Eigenvalues --- 0.34757 0.42199 0.55021 RFO step: Lambda=-4.93850710D-05 EMin= 7.63333569D-03 Quartic linear search produced a step of 0.15957. Iteration 1 RMS(Cart)= 0.00319671 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00001545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001545 ClnCor: largest displacement from symmetrization is 5.38D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87834 -0.00157 0.00160 -0.00555 -0.00395 2.87439 R2 2.06952 0.00054 -0.00129 0.00181 0.00052 2.07004 R3 2.06952 0.00054 -0.00129 0.00181 0.00052 2.07004 R4 2.61733 0.00218 0.00233 0.00461 0.00694 2.62427 R5 2.06952 0.00054 -0.00129 0.00181 0.00052 2.07004 R6 2.06952 0.00054 -0.00129 0.00181 0.00052 2.07004 R7 2.61733 0.00218 0.00233 0.00461 0.00694 2.62427 A1 1.92804 -0.00023 0.00158 -0.00173 -0.00017 1.92787 A2 1.92804 -0.00023 0.00158 -0.00173 -0.00017 1.92787 A3 1.89018 0.00047 -0.00185 0.00147 -0.00038 1.88980 A4 1.89371 0.00053 0.00209 0.00572 0.00777 1.90148 A5 1.91194 -0.00028 -0.00170 -0.00191 -0.00361 1.90833 A6 1.91194 -0.00028 -0.00170 -0.00191 -0.00361 1.90833 A7 1.92804 -0.00023 0.00158 -0.00173 -0.00017 1.92787 A8 1.92804 -0.00023 0.00158 -0.00173 -0.00017 1.92787 A9 1.89018 0.00047 -0.00185 0.00147 -0.00038 1.88980 A10 1.89371 0.00053 0.00209 0.00572 0.00777 1.90148 A11 1.91194 -0.00028 -0.00170 -0.00191 -0.00361 1.90833 A12 1.91194 -0.00028 -0.00170 -0.00191 -0.00361 1.90833 D1 1.04620 -0.00037 -0.00457 -0.00490 -0.00949 1.03671 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04770 -0.00018 -0.00228 -0.00245 -0.00475 -1.05244 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04620 0.00037 0.00457 0.00490 0.00949 -1.03671 D6 1.04770 0.00018 0.00228 0.00245 0.00475 1.05244 D7 -1.04770 -0.00018 -0.00228 -0.00245 -0.00475 -1.05244 D8 1.04770 0.00018 0.00228 0.00245 0.00475 1.05244 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002177 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.005107 0.001800 NO RMS Displacement 0.003196 0.001200 NO Predicted change in Energy=-2.995195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.015329 -0.760376 2 6 0 0.000000 0.015329 0.760376 3 1 0 0.891502 -0.531437 -1.132936 4 1 0 -0.891502 -0.531437 -1.132936 5 1 0 0.891502 0.531437 1.132936 6 1 0 -0.891502 0.531437 1.132936 7 9 0 0.000000 -1.294267 1.222395 8 9 0 0.000000 1.294267 -1.222395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521062 0.000000 3 H 1.095420 2.162952 0.000000 4 H 1.095420 2.162952 1.783005 0.000000 5 H 2.162952 1.095420 2.502774 3.072944 0.000000 6 H 2.162952 1.095420 3.072944 2.502774 1.783005 7 F 2.359463 1.388705 2.631401 2.631401 2.033709 8 F 1.388705 2.359463 2.033709 2.033709 2.631401 6 7 8 6 H 0.000000 7 F 2.033709 0.000000 8 F 2.631401 3.560548 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 0.425041 0.630672 0.000000 2 6 0 -0.425041 -0.630672 0.000000 3 1 0 1.060696 0.663998 0.891502 4 1 0 1.060696 0.663998 -0.891502 5 1 0 -1.060696 -0.663998 0.891502 6 1 0 -1.060696 -0.663998 -0.891502 7 9 0 0.425041 -1.728790 0.000000 8 9 0 -0.425041 1.728790 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9013842 3.8523596 3.5939130 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 125.3726529787 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= 3.97D-03 NBF= 27 13 13 27 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 27 13 13 27 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. SCF Done: E(RB3LYP) = -278.283777582 A.U. after 7 cycles NFock= 7 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 0.000000000 -0.000124110 0.000962762 2 6 0.000000000 0.000124110 -0.000962762 3 1 0.000132597 -0.000021521 -0.000148142 4 1 -0.000132597 -0.000021521 -0.000148142 5 1 0.000132597 0.000021521 0.000148142 6 1 -0.000132597 0.000021521 0.000148142 7 9 0.000000000 -0.000056522 0.000051738 8 9 0.000000000 0.000056522 -0.000051738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962762 RMS 0.000292713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612310 RMS 0.000146803 Search for a local minimum. Step number 4 out of a maximum of 38 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= -3.27D-05 DEPred=-3.00D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 7.2496D-01 7.0775D-02 Trust test= 1.09D+00 RLast= 2.36D-02 DXMaxT set to 4.31D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00763 0.05508 0.06124 0.06124 0.06168 Eigenvalues --- 0.16000 0.16000 0.16000 0.17779 0.22398 Eigenvalues --- 0.22824 0.30801 0.31861 0.31861 0.31861 Eigenvalues --- 0.33079 0.41860 0.55021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.19395337D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09804 -0.09804 Iteration 1 RMS(Cart)= 0.00042020 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 7.76D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87439 -0.00061 -0.00039 -0.00167 -0.00206 2.87233 R2 2.07004 0.00017 0.00005 0.00043 0.00048 2.07052 R3 2.07004 0.00017 0.00005 0.00043 0.00048 2.07052 R4 2.62427 0.00007 0.00068 -0.00016 0.00052 2.62479 R5 2.07004 0.00017 0.00005 0.00043 0.00048 2.07052 R6 2.07004 0.00017 0.00005 0.00043 0.00048 2.07052 R7 2.62427 0.00007 0.00068 -0.00016 0.00052 2.62479 A1 1.92787 0.00012 -0.00002 0.00087 0.00085 1.92872 A2 1.92787 0.00012 -0.00002 0.00087 0.00085 1.92872 A3 1.88980 0.00000 -0.00004 -0.00024 -0.00028 1.88953 A4 1.90148 -0.00008 0.00076 -0.00064 0.00012 1.90160 A5 1.90833 -0.00008 -0.00035 -0.00044 -0.00079 1.90754 A6 1.90833 -0.00008 -0.00035 -0.00044 -0.00079 1.90754 A7 1.92787 0.00012 -0.00002 0.00087 0.00085 1.92872 A8 1.92787 0.00012 -0.00002 0.00087 0.00085 1.92872 A9 1.88980 0.00000 -0.00004 -0.00024 -0.00028 1.88953 A10 1.90148 -0.00008 0.00076 -0.00064 0.00012 1.90160 A11 1.90833 -0.00008 -0.00035 -0.00044 -0.00079 1.90754 A12 1.90833 -0.00008 -0.00035 -0.00044 -0.00079 1.90754 D1 1.03671 -0.00006 -0.00093 -0.00033 -0.00126 1.03544 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05244 -0.00003 -0.00047 -0.00017 -0.00063 -1.05307 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03671 0.00006 0.00093 0.00033 0.00126 -1.03544 D6 1.05244 0.00003 0.00047 0.00017 0.00063 1.05307 D7 -1.05244 -0.00003 -0.00047 -0.00017 -0.00063 -1.05307 D8 1.05244 0.00003 0.00047 0.00017 0.00063 1.05307 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.265994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.015688 -0.759824 2 6 0 0.000000 0.015688 0.759824 3 1 0 0.891747 -0.531391 -1.133108 4 1 0 -0.891747 -0.531391 -1.133108 5 1 0 0.891747 0.531391 1.133108 6 1 0 -0.891747 0.531391 1.133108 7 9 0 0.000000 -1.294067 1.222210 8 9 0 0.000000 1.294067 -1.222210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519971 0.000000 3 H 1.095674 2.162799 0.000000 4 H 1.095674 2.162799 1.783494 0.000000 5 H 2.162799 1.095674 2.503046 3.073449 0.000000 6 H 2.162799 1.095674 3.073449 2.503046 1.783494 7 F 2.358539 1.388978 2.631428 2.631428 2.033580 8 F 1.388978 2.358539 2.033580 2.033580 2.631428 6 7 8 6 H 0.000000 7 F 2.033580 0.000000 8 F 2.631428 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): 31.9021572 3.8538711 3.5953282 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 125.3828548992 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 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. SCF Done: E(RB3LYP) = -278.283779023 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 0.000000000 0.000027166 0.000204796 2 6 0.000000000 -0.000027166 -0.000204796 3 1 -0.000018654 -0.000015401 -0.000023365 4 1 0.000018654 -0.000015401 -0.000023365 5 1 -0.000018654 0.000015401 0.000023365 6 1 0.000018654 0.000015401 0.000023365 7 9 0.000000000 -0.000021073 0.000024275 8 9 0.000000000 0.000021073 -0.000024275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204796 RMS 0.000061897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134048 RMS 0.000031682 Search for a local minimum. Step number 5 out of a maximum of 38 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 5 DE= -1.44D-06 DEPred=-1.27D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-03 DXNew= 7.2496D-01 1.2037D-02 Trust test= 1.14D+00 RLast= 4.01D-03 DXMaxT set to 4.31D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00763 0.06026 0.06123 0.06123 0.06158 Eigenvalues --- 0.15424 0.16000 0.16000 0.16000 0.22394 Eigenvalues --- 0.23384 0.29452 0.31861 0.31861 0.31861 Eigenvalues --- 0.31889 0.41770 0.55021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.37028434D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19611 -0.21090 0.01479 Iteration 1 RMS(Cart)= 0.00012430 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.22D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87233 -0.00013 -0.00035 -0.00021 -0.00056 2.87177 R2 2.07052 0.00000 0.00009 -0.00007 0.00002 2.07054 R3 2.07052 0.00000 0.00009 -0.00007 0.00002 2.07054 R4 2.62479 0.00003 0.00000 0.00009 0.00009 2.62488 R5 2.07052 0.00000 0.00009 -0.00007 0.00002 2.07054 R6 2.07052 0.00000 0.00009 -0.00007 0.00002 2.07054 R7 2.62479 0.00003 0.00000 0.00009 0.00009 2.62488 A1 1.92872 0.00002 0.00017 0.00002 0.00019 1.92891 A2 1.92872 0.00002 0.00017 0.00002 0.00019 1.92891 A3 1.88953 0.00003 -0.00005 0.00022 0.00017 1.88970 A4 1.90160 -0.00004 -0.00009 -0.00028 -0.00038 1.90122 A5 1.90754 -0.00002 -0.00010 0.00001 -0.00009 1.90745 A6 1.90754 -0.00002 -0.00010 0.00001 -0.00009 1.90745 A7 1.92872 0.00002 0.00017 0.00002 0.00019 1.92891 A8 1.92872 0.00002 0.00017 0.00002 0.00019 1.92891 A9 1.88953 0.00003 -0.00005 0.00022 0.00017 1.88970 A10 1.90160 -0.00004 -0.00009 -0.00028 -0.00038 1.90122 A11 1.90754 -0.00002 -0.00010 0.00001 -0.00009 1.90745 A12 1.90754 -0.00002 -0.00010 0.00001 -0.00009 1.90745 D1 1.03544 0.00002 -0.00011 0.00033 0.00022 1.03567 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05307 0.00001 -0.00005 0.00016 0.00011 -1.05296 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03544 -0.00002 0.00011 -0.00033 -0.00022 -1.03567 D6 1.05307 -0.00001 0.00005 -0.00016 -0.00011 1.05296 D7 -1.05307 0.00001 -0.00005 0.00016 0.00011 -1.05296 D8 1.05307 -0.00001 0.00005 -0.00016 -0.00011 1.05296 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-7.478936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,8) 1.389 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0957 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0957 -DE/DX = 0.0 ! ! R7 R(2,7) 1.389 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.5077 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5077 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.2618 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9534 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.2937 -DE/DX = 0.0 ! ! A6 A(4,1,8) 109.2937 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.5077 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.5077 -DE/DX = 0.0 ! ! A9 A(1,2,7) 108.2618 -DE/DX = 0.0 ! ! A10 A(5,2,6) 108.9534 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.2937 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.2937 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 59.3266 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -60.3367 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -59.3266 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 60.3367 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -60.3367 -DE/DX = 0.0 ! ! D8 D(8,1,2,6) 60.3367 -DE/DX = 0.0 ! ! D9 D(8,1,2,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.015688 -0.759824 2 6 0 0.000000 0.015688 0.759824 3 1 0 0.891747 -0.531391 -1.133108 4 1 0 -0.891747 -0.531391 -1.133108 5 1 0 0.891747 0.531391 1.133108 6 1 0 -0.891747 0.531391 1.133108 7 9 0 0.000000 -1.294067 1.222210 8 9 0 0.000000 1.294067 -1.222210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519971 0.000000 3 H 1.095674 2.162799 0.000000 4 H 1.095674 2.162799 1.783494 0.000000 5 H 2.162799 1.095674 2.503046 3.073449 0.000000 6 H 2.162799 1.095674 3.073449 2.503046 1.783494 7 F 2.358539 1.388978 2.631428 2.631428 2.033580 8 F 1.388978 2.358539 2.033580 2.033580 2.631428 6 7 8 6 H 0.000000 7 F 2.033580 0.000000 8 F 2.631428 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): 31.9021572 3.8538711 3.5953282 ********************************************************************** 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 -- 0.07234 0.10138 0.13357 0.14391 0.18928 Alpha virt. eigenvalues -- 0.19480 0.24112 0.49815 0.52498 0.54401 Alpha virt. eigenvalues -- 0.54892 0.61240 0.67403 0.77538 0.80948 Alpha virt. eigenvalues -- 0.85310 0.87385 0.89444 1.03838 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 1.83070 1.94481 Alpha virt. eigenvalues -- 1.97399 1.97549 1.98024 2.00346 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 2.87988 3.00529 3.03892 Alpha virt. eigenvalues -- 3.19091 3.30832 3.35424 3.49242 3.96395 Alpha virt. eigenvalues -- 4.30640 4.46301 4.57812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718741 0.323493 0.364152 0.364152 -0.040500 -0.040500 2 C 0.323493 4.718741 -0.040500 -0.040500 0.364152 0.364152 3 H 0.364152 -0.040500 0.652172 -0.054861 -0.011197 0.007205 4 H 0.364152 -0.040500 -0.054861 0.652172 0.007205 -0.011197 5 H -0.040500 0.364152 -0.011197 0.007205 0.652172 -0.054861 6 H -0.040500 0.364152 0.007205 -0.011197 -0.054861 0.652172 7 F -0.025984 0.236144 0.003835 0.003835 -0.028670 -0.028670 8 F 0.236144 -0.025984 -0.028670 -0.028670 0.003835 0.003835 7 8 1 C -0.025984 0.236144 2 C 0.236144 -0.025984 3 H 0.003835 -0.028670 4 H 0.003835 -0.028670 5 H -0.028670 0.003835 6 H -0.028670 0.003835 7 F 9.155200 0.000340 8 F 0.000340 9.155200 Mulliken charges: 1 1 C 0.100303 2 C 0.100303 3 H 0.107864 4 H 0.107864 5 H 0.107864 6 H 0.107864 7 F -0.316031 8 F -0.316031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316031 2 C 0.316031 7 F -0.316031 8 F -0.316031 Electronic spatial extent (au): = 314.9447 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= -28.0564 ZZ= -21.3331 XY= 2.5381 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0454 YY= -4.3844 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= -235.3322 ZZZZ= -30.7564 XXXY= 6.4927 XXXZ= 0.0000 YYYX= 9.7957 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.0954 XXZZ= -13.5037 YYZZ= -41.4099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.9892 N-N= 1.253828548992D+02 E-N=-9.092262635461D+02 KE= 2.762738135329D+02 Symmetry AG KE= 1.313962548105D+02 Symmetry BG KE= 8.497735938071D+00 Symmetry AU KE= 8.424493519622D+00 Symmetry BU KE= 1.279553292647D+02 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|C2H4F2|WL4015|03 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||C2H4F2 C2h optimisation||0,1|C,0.,-0.0156884927,-0.7598235309 |C,0.,0.0156884927,0.7598235309|H,0.8917467982,-0.5313906022,-1.133108 307|H,-0.8917467982,-0.5313906022,-1.133108307|H,0.8917467982,0.531390 6022,1.133108307|H,-0.8917467982,0.5313906022,1.133108307|F,0.,-1.2940 669809,1.2222099845|F,0.,1.2940669809,-1.2222099845||Version=EM64W-G09 RevD.01|State=1-AG|HF=-278.283779|RMSD=2.289e-009|RMSF=6.190e-005|Dipo le=0.,0.,0.|Quadrupole=1.7389503,-1.6027503,-0.1362,0.,0.,2.9556962|PG =C02H [SGH(C2F2),X(H4)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 13:39:05 2018.