HyperChem log start -- Mon Dec 10 15:17:54 2012. Geometry optimization, DFT, molecule = K:\Quantum Chemistry\Assesed exercises\Problem 3\cf3h.hin. DFT Exchange=PBE96 Correlation=PBE96 EigenvectorFollow optimizer Convergence limit = 0.0000100 Iteration limit = 50 Accelerate convergence = YES Criterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 75 The initial guess of the MO coefficients is from eigenvectors of the core Hamiltonian. Shell Types: S, S=P, 6D. UHF Calculation: Singlet state calculation Number of electrons = 34 in which Number of Alpha Electrons = 17 Number of Beta Electrons = 17 Charge on the System = 0 Total Orbitals (Basis Functions) = 62 Primitive Gaussians = 116 Starting HyperDFT calculation with 62 basis functions and 116 primitive Gaussians. 2-electron Integral buffers will be 32000 words (double precision) long. Two electron integrals will use a cutoff of 1.00000e-010 Regular integral format is used. The eigenvector-follow algorithm is used for geometry optimization with Cartesian coordinates. 1822350 integrals have been produced. Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=1 Diff=329.44630] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=2 Diff=762.91351] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=3 Diff=66.77853] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=4 Diff=18.36095] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=5 Diff=2.12538] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=6 Diff=1.09101] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=7 Diff=0.12621] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=8 Diff=0.04446] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=9 Diff=0.00057] ********** XCa ********** ********** XCb ********** E=0.0000 kcal/mol Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=10 Diff=0.00000] ********** XCa ********** ********** XCb ********** Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** Starting the SCF procedure... ********** XCa ********** ********** XCb ********** ********** XCa ********** ********** XCb ********** E=-212030.7884 kcal/mol Grad=0.083 Conv=YES(3 cycles 8 points) [Iter=1 Diff=0.00000] ********** XCa ********** ********** XCb ********** ENERGIES AND GRADIENT Total Energy = -212030.7883713 (kcal/mol) Total Energy = -337.892527434 (a.u.) Electronic Kinetic Energy = 210617.0767522 (kcal/mol) Electronic Kinetic Energy = 335.639634844 (a.u.) The Virial (-V/T) = 2.0067 eK, ee and eN Energy = -294807.9714304 (kcal/mol) Nuclear Repulsion Energy = 82777.1830592 (kcal/mol) RMS Gradient = 0.0696651 (kcal/mol/Ang) MOLECULAR POINT GROUP C3V EIGENVALUES(eV) Alpha Orbitals: Symmetry: 1 ? 2 ? 3 ? 4 ? 5 ? Eigenvalue: -661.232718 -661.232164 -661.230034 -275.624984 -32.410037 Symmetry: 6 ? 7 ? 8 ? 9 ? 10 ? Eigenvalue: -30.178284 -30.175528 -17.305053 -14.282665 -13.972503 Symmetry: 11 ? 1 E 1 E 2 E 2 E Eigenvalue: -13.971284 -10.493982 -10.492074 -9.608868 -9.607478 Symmetry: 1 A2 1 A1 2 A1 3 E 3 E Eigenvalue: -9.022649 -8.851093 2.499959 3.028806 3.033247 Symmetry: 3 A1 4 E 4 E 4 A1 5 A1 Eigenvalue: 4.140020 11.751007 11.752309 12.693868 17.853823 Symmetry: 6 A1 5 E 5 E 6 E 6 E Eigenvalue: 20.445857 27.032638 27.035367 27.765913 27.766976 Symmetry: 7 A1 2 A2 7 E 7 E 35 ? Eigenvalue: 29.637575 34.248612 34.898358 34.901340 35.937466 Symmetry: 36 ? 37 ? 38 ? 39 ? 40 ? Eigenvalue: 35.941093 36.675170 42.024369 42.027071 44.286076 Symmetry: 41 ? 42 ? 43 ? 44 ? 45 ? Eigenvalue: 47.259269 47.262830 47.866781 48.468378 48.470635 Symmetry: 46 ? 47 ? 48 ? 49 ? 50 ? Eigenvalue: 52.010377 52.031990 52.485247 53.562553 57.374144 Symmetry: 51 ? 52 ? 53 ? 54 ? 55 ? Eigenvalue: 58.412148 58.420165 68.767845 70.154480 70.155032 Symmetry: 56 ? 57 ? 58 ? 59 ? 60 ? Eigenvalue: 78.686552 79.541016 79.551549 108.544426 108.561135 Symmetry: 61 ? 62 ? Eigenvalue: 114.364326 131.357869 Beta Orbitals: Symmetry: 1 ? 2 ? 3 ? 4 ? 5 ? Eigenvalue: -661.232718 -661.232164 -661.230034 -275.624984 -32.410037 Symmetry: 6 ? 7 ? 8 ? 9 ? 10 ? Eigenvalue: -30.178284 -30.175528 -17.305053 -14.282665 -13.972503 Symmetry: 11 ? 1 E 1 E 2 E 2 E Eigenvalue: -13.971284 -10.493982 -10.492074 -9.608868 -9.607478 Symmetry: 1 A2 1 A1 2 A1 3 E 3 E Eigenvalue: -9.022649 -8.851093 2.499959 3.028806 3.033247 Symmetry: 3 A1 4 E 4 E 4 A1 5 A1 Eigenvalue: 4.140020 11.751007 11.752309 12.693868 17.853823 Symmetry: 6 A1 5 E 5 E 6 E 6 E Eigenvalue: 20.445857 27.032638 27.035367 27.765913 27.766976 Symmetry: 7 A1 2 A2 7 E 7 E 35 ? Eigenvalue: 29.637575 34.248612 34.898358 34.901340 35.937466 Symmetry: 36 ? 37 ? 38 ? 39 ? 40 ? Eigenvalue: 35.941093 36.675170 42.024369 42.027071 44.286076 Symmetry: 41 ? 42 ? 43 ? 44 ? 45 ? Eigenvalue: 47.259269 47.262830 47.866781 48.468378 48.470635 Symmetry: 46 ? 47 ? 48 ? 49 ? 50 ? Eigenvalue: 52.010377 52.031990 52.485247 53.562553 57.374144 Symmetry: 51 ? 52 ? 53 ? 54 ? 55 ? Eigenvalue: 58.412148 58.420165 68.767845 70.154480 70.155032 Symmetry: 56 ? 57 ? 58 ? 59 ? 60 ? Eigenvalue: 78.686552 79.541016 79.551549 108.544426 108.561135 Symmetry: 61 ? 62 ? Eigenvalue: 114.364326 131.357869 ATOMIC ORBITAL ELECTRON POPULATIONS Alpha Orbitals: C 1 S C 1 S C 1 Px C 1 Py C 1 Pz 0.995511 0.360475 0.296611 0.286015 0.338758 C 1 S C 1 Px C 1 Py C 1 Pz C 1 Dx2 0.151572 0.075865 0.071392 0.093357 0.005798 C 1 Dy2 C 1 Dz2 C 1 Dxy C 1 Dxz C 1 Dyz 0.006828 0.007199 0.014573 0.014547 0.012364 F 2 S F 2 S F 2 Px F 2 Py F 2 Pz 0.996500 0.475250 0.589554 0.466796 0.592323 F 2 S F 2 Px F 2 Py F 2 Pz F 2 Dx2 0.480968 0.358913 0.264475 0.359491 0.003155 F 2 Dy2 F 2 Dz2 F 2 Dxy F 2 Dxz F 2 Dyz 0.016923 0.003160 0.001989 0.000116 0.002115 F 3 S F 3 S F 3 Px F 3 Py F 3 Pz 0.996500 0.475175 0.479742 0.576631 0.592341 F 3 S F 3 Px F 3 Py F 3 Pz F 3 Dx2 0.481121 0.273408 0.349972 0.359518 0.015229 F 3 Dy2 F 3 Dz2 F 3 Dxy F 3 Dxz F 3 Dyz 0.004404 0.003132 0.002381 0.001962 0.000271 F 4 S F 4 S F 4 Px F 4 Py F 4 Pz 0.996500 0.475272 0.565339 0.576681 0.506632 F 4 S F 4 Px F 4 Py F 4 Pz F 4 Dx2 0.480918 0.341354 0.349988 0.291586 0.005724 F 4 Dy2 F 4 Dz2 F 4 Dxy F 4 Dxz F 4 Dyz 0.004438 0.012273 0.000793 0.002400 0.001853 H 5 S H 5 S 0.269797 0.164073 Beta Orbitals: C 1 S C 1 S C 1 Px C 1 Py C 1 Pz 0.995511 0.360475 0.296611 0.286015 0.338758 C 1 S C 1 Px C 1 Py C 1 Pz C 1 Dx2 0.151572 0.075865 0.071392 0.093357 0.005798 C 1 Dy2 C 1 Dz2 C 1 Dxy C 1 Dxz C 1 Dyz 0.006828 0.007199 0.014573 0.014547 0.012364 F 2 S F 2 S F 2 Px F 2 Py F 2 Pz 0.996500 0.475250 0.589554 0.466796 0.592323 F 2 S F 2 Px F 2 Py F 2 Pz F 2 Dx2 0.480968 0.358913 0.264475 0.359491 0.003155 F 2 Dy2 F 2 Dz2 F 2 Dxy F 2 Dxz F 2 Dyz 0.016923 0.003160 0.001989 0.000116 0.002115 F 3 S F 3 S F 3 Px F 3 Py F 3 Pz 0.996500 0.475175 0.479742 0.576631 0.592341 F 3 S F 3 Px F 3 Py F 3 Pz F 3 Dx2 0.481121 0.273408 0.349972 0.359518 0.015229 F 3 Dy2 F 3 Dz2 F 3 Dxy F 3 Dxz F 3 Dyz 0.004404 0.003132 0.002381 0.001962 0.000271 F 4 S F 4 S F 4 Px F 4 Py F 4 Pz 0.996500 0.475272 0.565339 0.576681 0.506632 F 4 S F 4 Px F 4 Py F 4 Pz F 4 Dx2 0.480918 0.341354 0.349988 0.291586 0.005724 F 4 Dy2 F 4 Dz2 F 4 Dxy F 4 Dxz F 4 Dyz 0.004438 0.012273 0.000793 0.002400 0.001853 H 5 S H 5 S 0.269797 0.164073 NET CHARGES AND COORDINATES Atom Z Charge Coordinates(Angstrom) Mass (Mulliken) x y z 1 6 0.538270 -0.78041528 0.50829434 -0.04983950 12.01100 2 9 -0.223452 -0.76920504 1.86021013 -0.03265606 18.99800 3 9 -0.223577 0.49687103 0.06627199 -0.03207088 18.99800 4 9 -0.223501 -1.40411719 0.06735358 1.06597694 18.99800 5 1 0.132261 -1.30070603 0.14029654 -0.95140440 1.00800 Net Charge (Electrons): -0.0000 Dipole Moment (Debye): X: -0.6139 Y: -0.4339 Z: -1.0649 Ttl: 1.3035 Quadrupole Moment (Debye-Ang): XX: -19.8311 YY: -21.4501 ZZ: -19.8060 XY: 0.3365 XZ: 1.6216 YZ: 0.0183 Octapole Moment (Debye-Ang^2): XXX: 38.4846 YYY: -39.2700 ZZZ: -12.1157 XYY: 14.1086 XXY: -12.2924 XXZ: -5.8745 XZZ: 12.8307 YZZ: -11.9204 YYZ: -3.4830 XYZ: 0.0838 Hexadecapole Moment (Debye-Ang^3): XXXX: -116.4888 YYYY: -121.7336 ZZZZ: -47.6080 XXXY: 27.1759 XXXZ: 20.2287 YYYX: 29.9988 YYYZ: 0.8612 ZZZX: 18.4517 ZZZY: 0.2119 XXYY: -39.9910 XXZZ: -27.5158 YYZZ: -27.4813 XXYZ: -0.0656 YYXZ: 5.5899 ZZXY: 9.2628 HyperChem log stop -- Mon Dec 10 15:21:10 2012.