Entering Link 1 = C:\G09W\l1.exe PID= 3732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\InputFiles\CF2_Triplet_GeoOpt.chk ------------------------------------- # opt rob3lyp/6-31g geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 4/5=5,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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 -1.37168 0.48673 0. F -2.43328 1.3207 0. F -0.11864 0.98911 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 -1.371682 0.486726 0.000000 2 9 0 -2.433276 1.320702 0.000000 3 9 0 -0.118640 0.989106 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 NOp 4 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): 121.6252029 9.7306376 9.0098070 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 9 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. 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 60.6654129524 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 12 2 4 9 NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (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. Keep R1 and R2 ints in memory in canonical form, NReq=1043221. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -237.551686054 A.U. after 13 cycles Convg = 0.3116D-08 -V/T = 2.0043 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -24.75986 -24.75985 -10.35962 -1.28988 -1.24791 Alpha occ. eigenvalues -- -0.66298 -0.57008 -0.50935 -0.50806 -0.45313 Alpha occ. eigenvalues -- -0.44784 -0.17595 -0.08471 Alpha virt. eigenvalues -- 0.10578 0.16941 0.49712 0.50105 0.51010 Alpha virt. eigenvalues -- 0.55569 1.14758 1.14965 1.20810 1.25558 Alpha virt. eigenvalues -- 1.26029 1.33209 1.93616 2.01019 Condensed to atoms (all electrons): 1 2 3 1 C 5.254425 0.126581 0.126581 2 F 0.126581 9.143787 -0.024161 3 F 0.126581 -0.024161 9.143787 Mulliken atomic charges: 1 1 C 0.492414 2 F -0.246207 3 F -0.246207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.492414 2 F -0.246207 3 F -0.246207 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.037229 -0.188876 -0.188876 2 F -0.188876 0.352264 0.006874 3 F -0.188876 0.006874 0.352264 Mulliken atomic spin densities: 1 1 C 1.659477 2 F 0.170262 3 F 0.170262 Sum of Mulliken atomic spin densities = 2.00000 Electronic spatial extent (au): = 129.4842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5331 Tot= 0.5331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7996 YY= -16.8733 ZZ= -14.4629 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5790 YY= -1.4947 ZZ= 0.9157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5652 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4789 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6185 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.5851 YYYY= -88.7237 ZZZZ= -19.8799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.1355 XXZZ= -5.3059 YYZZ= -17.1801 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.066541295239D+01 E-N=-1.016407399651D+03 KE= 3.525937745219D+02 Symmetry A1 KE= 1.898562737688D+02 Symmetry A2 KE= 9.934674062511D+00 Symmetry B1 KE= 1.050533861673D+01 Symmetry B2 KE= 1.422974880739D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 1.05748 594.40622 212.09891 198.27257 2 F(19) 0.07026 147.81373 52.74361 49.30535 3 F(19) 0.07026 147.81373 52.74361 49.30535 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.063078 -0.957844 -0.105235 2 Atom 0.218761 -0.548394 0.329633 3 Atom 0.218761 -0.548394 0.329633 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.489077 3 Atom 0.000000 0.000000 0.489077 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9578 -128.533 -45.864 -42.874 0.0000 1.0000 0.0000 1 C(13) Bbb -0.1052 -14.122 -5.039 -4.710 0.0000 0.0000 1.0000 Bcc 1.0631 142.655 50.903 47.585 1.0000 0.0000 0.0000 Baa -0.7666 -385.003 -137.379 -128.423 0.0000 0.9132 0.4074 2 F(19) Bbb 0.2188 109.867 39.203 36.648 1.0000 0.0000 0.0000 Bcc 0.5478 275.136 98.175 91.775 0.0000 -0.4074 0.9132 Baa -0.7666 -385.003 -137.379 -128.423 0.0000 0.9132 -0.4074 3 F(19) Bbb 0.2188 109.867 39.203 36.648 1.0000 0.0000 0.0000 Bcc 0.5478 275.136 98.175 91.775 0.0000 0.4074 0.9132 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001657585 -0.011570429 0.000000000 2 9 -0.012007273 0.007624115 0.000000000 3 9 0.013664858 0.003946313 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013664858 RMS 0.007754754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014151993 RMS 0.011743409 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55021 R2 0.00000 0.55021 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.55021 0.55021 RFO step: Lambda=-7.79469266D-04 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02571627 RMS(Int)= 0.00009728 Iteration 2 RMS(Cart)= 0.00010581 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.77D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 0.01415 0.00000 0.02568 0.02568 2.57681 R2 2.55113 0.01415 0.00000 0.02568 0.02568 2.57681 A1 2.09440 0.00363 0.00000 0.01447 0.01447 2.10886 Item Value Threshold Converged? Maximum Force 0.014152 0.000450 NO RMS Force 0.011743 0.000300 NO Maximum Displacement 0.031345 0.001800 NO RMS Displacement 0.025772 0.001200 NO Predicted change in Energy=-3.903313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371515 0.487890 0.000000 2 9 0 -2.449863 1.322484 0.000000 3 9 0 -0.102219 0.986159 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.363592 0.000000 3 F 1.363592 2.371613 0.000000 Stoichiometry CF2(3) Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.504926 2 9 0 0.000000 1.185806 -0.168309 3 9 0 0.000000 -1.185806 -0.168309 --------------------------------------------------------------------- Rotational constants (GHZ): 122.2637059 9.4589422 8.7797000 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 9 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. 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 59.9857142463 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 12 2 4 9 NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=1043221. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -237.552130669 A.U. after 12 cycles Convg = 0.2048D-08 -V/T = 2.0046 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452350 -0.003157533 0.000000000 2 9 -0.001837461 0.001874404 0.000000000 3 9 0.002289810 0.001283129 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157533 RMS 0.001631425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002600330 RMS 0.002188829 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.45D-04 DEPred=-3.90D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 3.91D-02 DXNew= 5.0454D-01 1.1730D-01 Trust test= 1.14D+00 RLast= 3.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.49603 R2 -0.05419 0.49603 A1 0.01405 0.01405 0.26459 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26239 0.44404 0.55021 RFO step: Lambda=-1.28822844D-05 EMin= 2.62393561D-01 Quartic linear search produced a step of 0.19328. Iteration 1 RMS(Cart)= 0.00427959 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57681 0.00260 0.00496 0.00132 0.00628 2.58310 R2 2.57681 0.00260 0.00496 0.00132 0.00628 2.58310 A1 2.10886 -0.00092 0.00280 -0.00669 -0.00389 2.10497 Item Value Threshold Converged? Maximum Force 0.002600 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.004931 0.001800 NO RMS Displacement 0.004279 0.001200 NO Predicted change in Energy=-1.750452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371888 0.485281 0.000000 2 9 0 -2.451235 1.324012 0.000000 3 9 0 -0.100474 0.987241 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.366916 0.000000 3 F 1.366916 2.374762 0.000000 Stoichiometry CF2(3) Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.507892 2 9 0 0.000000 1.187381 -0.169297 3 9 0 0.000000 -1.187381 -0.169297 --------------------------------------------------------------------- Rotational constants (GHZ): 120.8400730 9.4338703 8.7507106 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 9 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. 27 basis functions, 66 primitive gaussians, 27 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 59.8598192580 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 12 2 4 9 NBsUse= 27 1.00D-06 NBFU= 12 2 4 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (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. Keep R1 and R2 ints in memory in canonical form, NReq=1043221. SCF Done: E(ROB3LYP) = -237.552149574 A.U. after 9 cycles Convg = 0.1273D-08 -V/T = 2.0046 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030012 -0.000209495 0.000000000 2 9 0.000000427 0.000106836 0.000000000 3 9 0.000029585 0.000102659 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209495 RMS 0.000086678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000218588 RMS 0.000136976 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-05 DEPred=-1.75D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 9.70D-03 DXNew= 5.0454D-01 2.9099D-02 Trust test= 1.08D+00 RLast= 9.70D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.48465 R2 -0.06556 0.48465 A1 0.02506 0.02506 0.26143 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25383 0.42669 0.55021 RFO step: Lambda=-1.38501765D-07 EMin= 2.53831988D-01 Quartic linear search produced a step of 0.04882. Iteration 1 RMS(Cart)= 0.00060043 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58310 0.00007 0.00031 -0.00010 0.00021 2.58331 R2 2.58310 0.00007 0.00031 -0.00010 0.00021 2.58331 A1 2.10497 -0.00022 -0.00019 -0.00069 -0.00088 2.10409 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.093003D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3669 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3669 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 120.6059 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371888 0.485281 0.000000 2 9 0 -2.451235 1.324012 0.000000 3 9 0 -0.100474 0.987241 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.366916 0.000000 3 F 1.366916 2.374762 0.000000 Stoichiometry CF2(3) Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.507892 2 9 0 0.000000 1.187381 -0.169297 3 9 0 0.000000 -1.187381 -0.169297 --------------------------------------------------------------------- Rotational constants (GHZ): 120.8400730 9.4338703 8.7507106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -24.75977 -24.75976 -10.36292 -1.28135 -1.24277 Alpha occ. eigenvalues -- -0.66103 -0.56611 -0.50442 -0.50357 -0.45144 Alpha occ. eigenvalues -- -0.44695 -0.17822 -0.08817 Alpha virt. eigenvalues -- 0.08891 0.15945 0.49785 0.50076 0.50429 Alpha virt. eigenvalues -- 0.55524 1.14561 1.15442 1.20818 1.25697 Alpha virt. eigenvalues -- 1.26026 1.32539 1.92140 2.00384 Condensed to atoms (all electrons): 1 2 3 1 C 5.247259 0.127667 0.127667 2 F 0.127667 9.142595 -0.021558 3 F 0.127667 -0.021558 9.142595 Mulliken atomic charges: 1 1 C 0.497408 2 F -0.248704 3 F -0.248704 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.497408 2 F -0.248704 3 F -0.248704 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.018332 -0.181438 -0.181438 2 F -0.181438 0.347365 0.006345 3 F -0.181438 0.006345 0.347365 Mulliken atomic spin densities: 1 1 C 1.655456 2 F 0.172272 3 F 0.172272 Sum of Mulliken atomic spin densities = 2.00000 Electronic spatial extent (au): = 132.3567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5569 Tot= 0.5569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8255 YY= -16.9425 ZZ= -14.4499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5805 YY= -1.5366 ZZ= 0.9561 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5261 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4707 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6369 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.5977 YYYY= -91.2653 ZZZZ= -19.8931 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5654 XXZZ= -5.3104 YYZZ= -17.6018 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.985981925798D+01 E-N=-1.014015552979D+03 KE= 3.524870217912D+02 Symmetry A1 KE= 1.898234776602D+02 Symmetry A2 KE= 9.923449083614D+00 Symmetry B1 KE= 1.052205954373D+01 Symmetry B2 KE= 1.422180355037D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 1.06838 600.52993 214.28400 200.31522 2 F(19) 0.06721 141.38039 50.44804 47.15942 3 F(19) 0.06721 141.38039 50.44804 47.15942 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.072728 -0.955013 -0.117714 2 Atom 0.186813 -0.519999 0.333186 3 Atom 0.186813 -0.519999 0.333186 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.520078 3 Atom 0.000000 0.000000 0.520078 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9550 -128.154 -45.728 -42.747 0.0000 1.0000 0.0000 1 C(13) Bbb -0.1177 -15.796 -5.636 -5.269 0.0000 0.0000 1.0000 Bcc 1.0727 143.950 51.365 48.016 1.0000 0.0000 0.0000 Baa -0.7661 -384.735 -137.283 -128.334 0.0000 0.9039 0.4277 2 F(19) Bbb 0.1868 93.823 33.478 31.296 1.0000 0.0000 0.0000 Bcc 0.5792 290.912 103.805 97.038 0.0000 -0.4277 0.9039 Baa -0.7661 -384.735 -137.283 -128.334 0.0000 0.9039 -0.4277 3 F(19) Bbb 0.1868 93.823 33.478 31.296 1.0000 0.0000 0.0000 Bcc 0.5792 290.912 103.805 97.038 0.0000 0.4277 0.9039 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP41|FOpt|ROB3LYP|6-31G|C1F2(3)|BC608|10-Mar-2011|0||# opt rob3lyp/6-31g geom=connectivity||Title Card Required||0,3|C,-1.371 8884987,0.4852808931,0.|F,-2.4512352637,1.324011798,0.|F,-0.1004737379 ,0.9872405287,0.||Version=IA32W-G09RevB.01|State=3-B1|HF=-237.5521496| RMSD=1.273e-009|RMSF=8.668e-005|Dipole=-0.0310714,-0.2168871,0.|Quadru pole=-1.1051265,0.6735388,0.4315876,0.2601517,0.,0.|PG=C02V [C2(C1),SG V(F2)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 16:01:42 2011.