Entering Link 1 = C:\G03W\l1.exe PID= 3116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Inputs\F_Triplet_geoopt.chk --------------------------------------------- # opt rob3lyp/6-311++g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6/1; 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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C -0.21226 2.62972 0. F 1.04078 3.1321 0. F -1.27386 3.46369 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 estimate D2E/DX2 ! ! R2 R(1,3) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212264 2.629717 0.000000 2 9 0 1.040778 3.132097 0.000000 3 9 0 -1.273859 3.463693 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.350000 0.000000 3 F 1.350000 2.338269 0.000000 Stoichiometry CF2(3) Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.506250 2 9 0 0.000000 -1.169134 -0.168750 3 9 0 0.000000 1.169134 -0.168750 --------------------------------------------------------------------- Rotational constants (GHZ): 121.6251993 9.7306376 9.0098070 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 60.6654127924 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. 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(ROB+HF-LYP) = -237.688859646 A.U. after 13 cycles Convg = 0.8599D-08 -V/T = 2.0030 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -24.75259 -24.75258 -10.35690 -1.29554 -1.25734 Alpha occ. eigenvalues -- -0.68352 -0.59408 -0.52766 -0.52636 -0.47559 Alpha occ. eigenvalues -- -0.46765 -0.18528 -0.09093 Alpha virt. eigenvalues -- 0.01856 0.04219 0.04956 0.06030 0.13269 Alpha virt. eigenvalues -- 0.19643 0.20916 0.21626 0.23385 0.25843 Alpha virt. eigenvalues -- 0.26081 0.30894 0.31542 0.37406 0.50894 Alpha virt. eigenvalues -- 0.50947 0.62084 0.78341 1.15043 1.16140 Alpha virt. eigenvalues -- 1.21980 1.23309 1.26746 1.35470 1.37299 Alpha virt. eigenvalues -- 1.40302 1.42582 1.67916 1.73998 1.77862 Alpha virt. eigenvalues -- 1.83916 2.56326 2.66509 2.92231 3.71327 Alpha virt. eigenvalues -- 3.71818 3.72069 3.72825 3.79794 3.91064 Alpha virt. eigenvalues -- 3.94466 4.08270 4.37589 4.81440 6.19060 Alpha virt. eigenvalues -- 6.19836 6.23142 6.26197 6.29474 6.67194 Alpha virt. eigenvalues -- 23.39293 66.66254 66.67530 Condensed to atoms (all electrons): 1 2 3 1 C 5.762698 0.062371 0.062371 2 F 0.062371 8.997050 -0.003140 3 F 0.062371 -0.003140 8.997050 Mulliken atomic charges: 1 1 C 0.112561 2 F -0.056280 3 F -0.056280 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.112561 2 F -0.056280 3 F -0.056280 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.328668 -0.269028 -0.269028 2 F -0.269028 0.350319 0.023403 3 F -0.269028 0.023403 0.350319 Mulliken atomic spin densities: 1 1 C 1.790612 2 F 0.104694 3 F 0.104694 Sum of Mulliken spin densities= 2.00000 Electronic spatial extent (au): = 130.4759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5365 Tot= 0.5365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4717 YY= -17.0106 ZZ= -14.9873 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3515 YY= -1.1874 ZZ= 0.8359 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.6244 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6439 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8228 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.2207 YYYY= -93.2388 ZZZZ= -22.8414 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.6250 XXZZ= -6.3838 YYZZ= -18.5082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.066541279241D+01 E-N=-6.863942362905D+02 KE= 2.369858944996D+02 Symmetry A1 KE= 1.275319190344D+02 Symmetry A2 KE= 6.625771365837D+00 Symmetry B1 KE= 7.762840080988D+00 Symmetry B2 KE= 9.506536401845D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 1.11364 625.97002 223.36166 208.80112 2 F(19) 0.08508 178.98276 63.86550 59.70222 3 F(19) 0.08508 178.98276 63.86550 59.70222 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.148667 -1.052149 -0.096518 2 Atom 0.211984 -0.517174 0.305190 3 Atom 0.211984 -0.517174 0.305190 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.484332 3 Atom 0.000000 0.000000 -0.484332 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0521 -141.188 -50.379 -47.095 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0965 -12.952 -4.622 -4.320 0.0000 0.0000 1.0000 Bcc 1.1487 154.140 55.001 51.416 1.0000 0.0000 0.0000 Baa -0.7413 -372.312 -132.850 -124.190 0.0000 0.9075 -0.4200 2 F(19) Bbb 0.2120 106.464 37.989 35.512 1.0000 0.0000 0.0000 Bcc 0.5293 265.849 94.861 88.678 0.0000 0.4200 0.9075 Baa -0.7413 -372.312 -132.850 -124.190 0.0000 0.9075 0.4200 3 F(19) Bbb 0.2120 106.464 37.989 35.512 1.0000 0.0000 0.0000 Bcc 0.5293 265.849 94.861 88.678 0.0000 -0.4200 0.9075 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002883487 0.020127575 0.000000000 2 9 -0.023137144 -0.006955694 0.000000000 3 9 0.020253658 -0.013171882 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023137144 RMS 0.013253310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024063863 RMS 0.019902552 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55021 R2 0.00000 0.55021 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.55021 0.55021 RFO step: Lambda=-2.21616729D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04216098 RMS(Int)= 0.00025165 Iteration 2 RMS(Cart)= 0.00024562 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 -0.02406 0.00000 -0.04356 -0.04356 2.50757 R2 2.55113 -0.02406 0.00000 -0.04356 -0.04356 2.50757 A1 2.09440 -0.00550 0.00000 -0.02179 -0.02179 2.07261 Item Value Threshold Converged? Maximum Force 0.024064 0.000450 NO RMS Force 0.019903 0.000300 NO Maximum Displacement 0.051075 0.001800 NO RMS Displacement 0.042067 0.001200 NO Predicted change in Energy=-1.112815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212354 2.629088 0.000000 2 9 0 1.013840 3.136277 0.000000 3 9 0 -1.246831 3.460142 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.326949 0.000000 3 F 1.326949 2.283752 0.000000 Stoichiometry CF2(3) Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.506965 2 9 0 0.000000 1.141876 -0.168988 3 9 0 0.000000 -1.141876 -0.168988 --------------------------------------------------------------------- Rotational constants (GHZ): 121.2823212 10.2007540 9.4093564 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 61.8384126683 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(ROB+HF-LYP) = -237.690211232 A.U. after 12 cycles Convg = 0.9773D-08 -V/T = 2.0026 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967897 0.006756204 0.000000000 2 9 -0.004758018 -0.002765797 0.000000000 3 9 0.003790120 -0.003990407 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006756204 RMS 0.003450601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005453893 RMS 0.004579187 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.21D+00 RLast= 6.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.48433 R2 -0.06589 0.48433 A1 0.01756 0.01756 0.26683 Eigenvalues --- 0.26286 0.42241 0.55021 RFO step: Lambda=-5.73395073D-05. Quartic linear search produced a step of 0.22006. Iteration 1 RMS(Cart)= 0.00862832 RMS(Int)= 0.00003507 Iteration 2 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50757 -0.00545 -0.00959 -0.00280 -0.01238 2.49519 R2 2.50757 -0.00545 -0.00959 -0.00280 -0.01238 2.49519 A1 2.07261 0.00185 -0.00479 0.01417 0.00937 2.08198 Item Value Threshold Converged? Maximum Force 0.005454 0.000450 NO RMS Force 0.004579 0.000300 NO Maximum Displacement 0.010813 0.001800 NO RMS Displacement 0.008632 0.001200 NO Predicted change in Energy=-8.058826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211535 2.634810 0.000000 2 9 0 1.010957 3.133771 0.000000 3 9 0 -1.244768 3.456927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.320397 0.000000 3 F 1.320397 2.278756 0.000000 Stoichiometry CF2(3) Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.500462 2 9 0 0.000000 1.139378 -0.166821 3 9 0 0.000000 -1.139378 -0.166821 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4547442 10.2455305 9.4662381 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 62.0932779073 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) 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(ROB+HF-LYP) = -237.690287193 A.U. after 10 cycles Convg = 0.2731D-08 -V/T = 2.0025 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010923 -0.000076248 0.000000000 2 9 0.000031365 0.000034413 0.000000000 3 9 -0.000020442 0.000041835 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076248 RMS 0.000033779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049926 RMS 0.000044826 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.43D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.50561 R2 -0.04460 0.50561 A1 0.02261 0.02261 0.26224 Eigenvalues --- 0.25722 0.46602 0.55021 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00961. Iteration 1 RMS(Cart)= 0.00013240 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49519 0.00004 0.00012 -0.00002 0.00010 2.49529 R2 2.49519 0.00004 0.00012 -0.00002 0.00010 2.49529 A1 2.08198 -0.00005 -0.00009 -0.00011 -0.00020 2.08178 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-9.449058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3204 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3204 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211535 2.634810 0.000000 2 9 0 1.010957 3.133771 0.000000 3 9 0 -1.244768 3.456927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.320397 0.000000 3 F 1.320397 2.278756 0.000000 Stoichiometry CF2(3) Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.500462 2 9 0 0.000000 1.139378 -0.166821 3 9 0 0.000000 -1.139378 -0.166821 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4547442 10.2455305 9.4662381 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -24.75261 -24.75261 -10.34910 -1.30918 -1.26559 Alpha occ. eigenvalues -- -0.68737 -0.60135 -0.53549 -0.53472 -0.47831 Alpha occ. eigenvalues -- -0.46891 -0.18037 -0.08407 Alpha virt. eigenvalues -- 0.02111 0.04387 0.05165 0.05994 0.15971 Alpha virt. eigenvalues -- 0.20644 0.21936 0.21977 0.23446 0.25820 Alpha virt. eigenvalues -- 0.26018 0.30950 0.31648 0.37779 0.50947 Alpha virt. eigenvalues -- 0.51001 0.63143 0.78973 1.14758 1.17294 Alpha virt. eigenvalues -- 1.22462 1.22547 1.26076 1.36259 1.37169 Alpha virt. eigenvalues -- 1.39869 1.42539 1.69728 1.73051 1.81727 Alpha virt. eigenvalues -- 1.83203 2.56762 2.68686 2.98311 3.70917 Alpha virt. eigenvalues -- 3.71545 3.71832 3.72805 3.80579 3.93856 Alpha virt. eigenvalues -- 3.97324 4.13680 4.40053 4.83743 6.18770 Alpha virt. eigenvalues -- 6.19809 6.22722 6.26449 6.31510 6.73345 Alpha virt. eigenvalues -- 23.44594 66.66532 66.67429 Condensed to atoms (all electrons): 1 2 3 1 C 5.812365 0.051746 0.051746 2 F 0.051746 8.990826 -0.000501 3 F 0.051746 -0.000501 8.990826 Mulliken atomic charges: 1 1 C 0.084142 2 F -0.042071 3 F -0.042071 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084142 2 F -0.042071 3 F -0.042071 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.383926 -0.291186 -0.291186 2 F -0.291186 0.363617 0.026791 3 F -0.291186 0.026791 0.363617 Mulliken atomic spin densities: 1 1 C 1.801555 2 F 0.099223 3 F 0.099223 Sum of Mulliken spin densities= 2.00000 Electronic spatial extent (au): = 125.7489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4555 Tot= 0.4555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4312 YY= -16.8189 ZZ= -15.0244 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3269 YY= -1.0607 ZZ= 0.7338 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.7719 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6975 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8019 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3057 YYYY= -88.7518 ZZZZ= -22.8718 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.8675 XXZZ= -6.4146 YYZZ= -17.7675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.209327790732D+01 E-N=-6.892852905557D+02 KE= 2.371085836982D+02 Symmetry A1 KE= 1.275565423727D+02 Symmetry A2 KE= 6.641282550155D+00 Symmetry B1 KE= 7.751108283828D+00 Symmetry B2 KE= 9.515965049149D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 1.08147 607.88902 216.90991 202.76995 2 F(19) 0.09120 191.86181 68.46106 63.99821 3 F(19) 0.09120 191.86181 68.46106 63.99821 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.121894 -1.052252 -0.069642 2 Atom 0.264212 -0.560490 0.296278 3 Atom 0.264212 -0.560490 0.296278 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.434692 3 Atom 0.000000 0.000000 0.434692 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0523 -141.202 -50.384 -47.100 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0696 -9.345 -3.335 -3.117 0.0000 0.0000 1.0000 Bcc 1.1219 150.547 53.719 50.217 1.0000 0.0000 0.0000 Baa -0.7424 -372.857 -133.045 -124.372 0.0000 0.9225 0.3861 2 F(19) Bbb 0.2642 132.694 47.349 44.262 1.0000 0.0000 0.0000 Bcc 0.4782 240.163 85.696 80.110 0.0000 -0.3861 0.9225 Baa -0.7424 -372.857 -133.045 -124.372 0.0000 0.9225 -0.3861 3 F(19) Bbb 0.2642 132.694 47.349 44.262 1.0000 0.0000 0.0000 Bcc 0.4782 240.163 85.696 80.110 0.0000 0.3861 0.9225 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|ROB3LYP|6-311++G(d,p)|C1F2(3)|PCUSER|13-Mar-2011|0|| # opt rob3lyp/6-311++g(d,p) geom=connectivity||Title Card Required||0, 3|C,-0.2115345391,2.6348099495,0.|F,1.0109574582,3.1337705158,0.|F,-1. 2447683096,3.4569269155,0.||Version=IA32W-G03RevE.01|State=3-B1|HF=-23 7.6902872|RMSD=2.731e-009|RMSF=3.378e-005|Thermal=0.|Dipole=-0.0254135 ,-0.1773938,0.|PG=C02V [C2(C1),SGV(F2)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:46:36 2011.