Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. MAC (Intel) OSX Version Q-chem begins on Mon Mar 14 15:49:27 2011 Host: lithium.chemistry.ohio-state.edu 0 theFileMan(): MAXOPENFILES=10190 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Symmetry turned off for PCM calculation Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Aqueous phase optimization of trifluoroethane using C-PCM/SWIG, starting from gas-phase optimized geometry. SWIG PCM literature reference: A.W. Lange and J.M. Herbert, J. Chem. Phys. 133, 244111 (2010). $end $rem jobtype opt basis 6-31G* exchange b3lyp solvent_method pcm xc_grid 1 $end $pcm Theory CPCM Method SWIG Solver Inversion HeavyPoints 194 HPoints 194 Radii Bondi vdwScale 1.2 $end $pcm_solvent Dielectric 78.39 $end $molecule 0 1 C 0.409962 0.014093 0.000575 C -0.894565 0.792375 -0.074056 O -2.014184 -0.042201 0.101040 F 0.594728 -0.573158 1.193794 F 1.463372 0.823724 -0.235724 F 0.420120 -0.965172 -0.940088 H -0.902072 1.328938 -1.034257 H -0.907065 1.528751 0.733210 H -2.002411 -0.703811 -0.609199 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.409962 0.014093 0.000575 2 C -0.894565 0.792375 -0.074056 3 O -2.014184 -0.042201 0.101040 4 F 0.594728 -0.573158 1.193794 5 F 1.463372 0.823724 -0.235724 6 F 0.420120 -0.965172 -0.940088 7 H -0.902072 1.328938 -1.034257 8 H -0.907065 1.528751 0.733210 9 H -2.002411 -0.703811 -0.609199 ---------------------------------------------------- Nuclear Repulsion Energy = 272.7749474955 hartrees There are 25 alpha and 25 beta electrons Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 864 surface tesserae and discard 882 interior tesserae Molecular Surface Area = 114.840 Angst**2 A cutoff of 1.0D-11 yielded 446 shell pairs There are 4759 function pairs Smallest overlap matrix eigenvalue = 2.12E-03 Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000042 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -453.6016226479 7.30E-02 2 -452.6475612484 1.19E-02 3 -452.5360798278 1.71E-02 4 -452.7620221739 1.08E-03 5 -452.7629841850 4.60E-04 6 -452.7631969621 5.50E-05 7 -452.7631993212 2.21E-05 8 -452.7631996785 3.75E-06 9 -452.7631996882 6.90E-07 10 -452.7631996888 2.25E-07 11 -452.7631996888 8.79E-08 12 -452.7631996886 1.16E-08 13 -452.7631996886 1.16E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00894956 hartree = -5.61593608 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.00894956 hartree = -5.61593608 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76319969 Solute Internal Energy (H0) = -452.75425012 Total Free Energy (H0 + V/2 + non-elec) = -452.76319969 hartree = -284113.19592487 kcal/mol *********************************************************** SCF time: CPU 16.73 s wall 17.83 s SCF energy in the final basis set = -452.7631996886 Total energy in the final basis set = -452.7631996886 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.729 -24.729 -24.727 -19.162 -10.429 -10.250 -1.305 -1.220 -1.218 -1.037 -0.761 -0.662 -0.589 -0.586 -0.566 -0.500 -0.465 -0.459 -0.447 -0.427 -0.414 -0.404 -0.403 -0.349 -0.290 -- Virtual -- 0.080 0.132 0.140 0.150 0.209 0.213 0.242 0.262 0.479 0.516 0.527 0.546 0.584 0.672 0.723 0.797 0.851 0.898 0.943 0.974 1.050 1.056 1.081 1.093 1.171 1.205 1.312 1.320 1.332 1.346 1.375 1.376 1.385 1.471 1.595 1.607 1.676 1.679 1.701 1.822 1.841 1.846 1.862 1.959 1.963 1.980 2.023 2.033 2.040 2.056 2.081 2.176 2.280 2.308 2.330 2.401 2.472 2.551 2.737 2.761 2.792 2.901 3.007 3.026 3.056 3.708 4.189 4.302 4.484 4.633 5.185 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.778239 2 C -0.137880 3 O -0.638107 4 F -0.263458 5 F -0.269818 6 F -0.278084 7 H 0.179642 8 H 0.197120 9 H 0.432347 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6376 Y 0.7782 Z -1.4993 Tot 1.8056 Quadrupole Moments (Debye-Ang) XX -35.7246 XY 0.6524 YY -30.1205 XZ 3.2349 YZ 1.0778 ZZ -31.7422 Octapole Moments (Debye-Ang^2) XXX 24.5264 XXY -8.1550 XYY 1.0288 YYY -6.8689 XXZ -6.1321 XYZ -2.0659 YYZ 0.4657 XZZ 2.9301 YZZ -1.0698 ZZZ -0.5022 Hexadecapole Moments (Debye-Ang^3) XXXX -307.6285 XXXY 17.3844 XXYY -60.9102 XYYY 6.3359 YYYY -111.7923 XXXZ 14.4866 XXYZ 5.0262 XYYZ 1.3382 YYYZ 1.9170 XXZZ -60.2831 XYZZ 2.5397 YYZZ -33.1763 XZZZ 1.8797 YZZZ 0.7987 ZZZZ -96.1683 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0045226 -0.0025429 -0.0018007 -0.0017104 -0.0000442 -0.0000730 2 -0.0019842 -0.0101249 0.0076534 0.0018966 0.0004201 -0.0004656 3 0.0043191 0.0023260 0.0088492 -0.0028882 -0.0004207 -0.0011548 7 8 9 1 -0.0000784 -0.0000331 0.0017601 2 0.0040529 0.0035651 -0.0050133 3 -0.0063394 0.0023971 -0.0070883 Max gradient component = 1.012E-02 RMS gradient = 4.163E-03 Computing fast CPCM-SWIG gradient. Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 0.0056415 -0.0031809 0.0045420 2 -0.0015244 -0.0034810 0.0003788 3 0.0006046 0.0017743 -0.0017321 4 -0.0015748 0.0022716 -0.0027998 5 -0.0017063 0.0005912 -0.0004627 6 -0.0021115 0.0006977 -0.0009801 7 0.0001587 0.0010549 -0.0006099 8 -0.0007985 -0.0002493 -0.0000201 9 0.0013107 0.0005216 0.0016840 ------------------------------------- Gradient time: CPU 4.52 s wall 5.31 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 C 0.409962 0.014093 0.000575 2 C -0.894565 0.792375 -0.074056 3 O -2.014184 -0.042201 0.101040 4 F 0.594728 -0.573158 1.193794 5 F 1.463372 0.823724 -0.235724 6 F 0.420120 -0.965172 -0.940088 7 H -0.902072 1.328938 -1.034257 8 H -0.907065 1.528751 0.733210 9 H -2.002411 -0.703811 -0.609199 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.763199689 Attempting to Generate Delocalized Internal Coordinates Time for delocalized internals: 0.05 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.006416 0.014669 0.051137 0.062456 0.084154 0.088585 0.114076 0.139070 0.160000 0.220850 0.250000 0.250000 0.250000 0.302817 0.336850 0.344977 0.444188 0.532292 0.533729 0.551388 0.566099 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00036040 Step Taken. Stepsize is 0.106683 Maximum Tolerance Cnvgd? Gradient 0.003454 0.000300 NO Displacement 0.090480 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.103307 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.411262 0.016952 -0.001824 2 C -0.895849 0.790709 -0.076037 3 O -2.013445 -0.049312 0.113232 4 F 0.599221 -0.576504 1.191726 5 F 1.468950 0.826413 -0.224177 6 F 0.446801 -0.965087 -0.938699 7 H -0.913550 1.318978 -1.038835 8 H -0.898248 1.531467 0.727624 9 H -2.037258 -0.690077 -0.617715 ---------------------------------------------------- Nuclear Repulsion Energy = 272.4211798443 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.13 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 870 surface tesserae and discard 876 interior tesserae Molecular Surface Area = 114.996 Angst**2 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000040 hartrees Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 446 shell pairs There are 4759 function pairs Smallest overlap matrix eigenvalue = 2.12E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7480745635 1.04E-03 2 -452.7620111506 9.40E-04 3 -452.7631891215 4.06E-04 4 -452.7633512789 1.93E-04 5 -452.7634193330 4.63E-05 6 -452.7634216299 1.84E-05 7 -452.7634219664 3.09E-06 8 -452.7634219719 1.71E-06 9 -452.7634219741 2.42E-07 10 -452.7634219739 5.94E-08 11 -452.7634219736 1.68E-08 12 -452.7634219736 7.61E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00937985 hartree = -5.88594426 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.00937985 hartree = -5.88594426 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76342197 Solute Internal Energy (H0) = -452.75404212 Total Free Energy (H0 + V/2 + non-elec) = -452.76342197 hartree = -284113.33541080 kcal/mol *********************************************************** SCF time: CPU 15.72 s wall 15.73 s SCF energy in the final basis set = -452.7634219736 Total energy in the final basis set = -452.7634219736 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.727 -24.726 -19.163 -10.428 -10.252 -1.304 -1.218 -1.216 -1.036 -0.761 -0.662 -0.587 -0.585 -0.565 -0.501 -0.464 -0.458 -0.447 -0.425 -0.413 -0.404 -0.402 -0.350 -0.291 -- Virtual -- 0.078 0.130 0.140 0.148 0.210 0.214 0.242 0.261 0.480 0.516 0.526 0.545 0.582 0.671 0.721 0.798 0.852 0.898 0.944 0.974 1.052 1.058 1.080 1.093 1.167 1.205 1.313 1.322 1.330 1.351 1.376 1.378 1.385 1.468 1.592 1.604 1.674 1.678 1.704 1.823 1.838 1.848 1.861 1.952 1.961 1.984 2.024 2.039 2.040 2.063 2.075 2.176 2.278 2.308 2.328 2.396 2.467 2.540 2.736 2.752 2.797 2.899 3.001 3.028 3.058 3.704 4.187 4.296 4.482 4.619 5.202 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.777668 2 C -0.138586 3 O -0.638583 4 F -0.267181 5 F -0.270774 6 F -0.277868 7 H 0.182708 8 H 0.198723 9 H 0.433892 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7891 Y 0.8583 Z -1.6020 Tot 1.9813 Quadrupole Moments (Debye-Ang) XX -35.4475 XY 0.6203 YY -30.1595 XZ 3.4444 YZ 1.0695 ZZ -31.7027 Octapole Moments (Debye-Ang^2) XXX 23.6868 XXY -8.2039 XYY 1.0724 YYY -6.7508 XXZ -6.6752 XYZ -2.0825 YYZ 0.4616 XZZ 2.8127 YZZ -1.0179 ZZZ -0.5692 Hexadecapole Moments (Debye-Ang^3) XXXX -307.1634 XXXY 17.9258 XXYY -61.3132 XYYY 6.2880 YYYY -111.7625 XXXZ 16.2092 XXYZ 5.1109 XYYZ 1.4970 YYYZ 1.9244 XXZZ -60.2462 XYZZ 2.5715 YYZZ -33.1170 XZZZ 2.3585 YZZZ 0.7686 ZZZZ -95.9139 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0008389 -0.0017615 -0.0024453 0.0003390 0.0013969 0.0024155 2 0.0019872 -0.0071219 0.0065628 0.0004715 -0.0013138 -0.0017591 3 0.0021793 0.0027108 0.0100953 -0.0026634 0.0002906 -0.0001543 7 8 9 1 -0.0003334 0.0008521 0.0003755 2 0.0036143 0.0039559 -0.0063967 3 -0.0062242 0.0025415 -0.0087756 Max gradient component = 1.010E-02 RMS gradient = 4.012E-03 Computing fast CPCM-SWIG gradient. Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 0.0002952 0.0007453 0.0024410 2 -0.0008741 -0.0003498 0.0004574 3 -0.0004570 0.0008325 -0.0011883 4 0.0005115 0.0007829 -0.0023851 5 -0.0002208 -0.0010168 0.0001882 6 0.0003414 -0.0006134 -0.0001245 7 0.0000531 0.0005212 -0.0001004 8 0.0000577 0.0000238 0.0000965 9 0.0002929 -0.0009256 0.0006152 ------------------------------------- Gradient time: CPU 4.18 s wall 4.18 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 C 0.411262 0.016952 -0.001824 2 C -0.895849 0.790709 -0.076037 3 O -2.013445 -0.049312 0.113232 4 F 0.599221 -0.576504 1.191726 5 F 1.468950 0.826413 -0.224177 6 F 0.446801 -0.965087 -0.938699 7 H -0.913550 1.318978 -1.038835 8 H -0.898248 1.531467 0.727624 9 H -2.037258 -0.690077 -0.617715 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.763421974 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 20 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.005602 0.009331 0.051090 0.062288 0.083395 0.088449 0.114214 0.137668 0.163979 0.220499 0.242195 0.297758 0.335093 0.344328 0.363837 0.460714 0.524342 0.536260 0.553434 0.555941 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00019707 Step Taken. Stepsize is 0.147999 Maximum Tolerance Cnvgd? Gradient 0.001992 0.000300 NO Displacement 0.124523 0.001200 NO Energy change -0.000222 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.120026 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.415707 0.017163 -0.003690 2 C -0.893003 0.784098 -0.078414 3 O -2.004997 -0.060850 0.131839 4 F 0.596291 -0.578976 1.194772 5 F 1.470157 0.836695 -0.212900 6 F 0.468382 -0.961968 -0.941608 7 H -0.924303 1.300612 -1.045601 8 H -0.888353 1.530912 0.719466 9 H -2.071996 -0.664147 -0.628570 ---------------------------------------------------- Nuclear Repulsion Energy = 272.2229892645 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.56 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 865 surface tesserae and discard 881 interior tesserae Molecular Surface Area = 115.070 Angst**2 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000042 hartrees Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.12E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7491650423 1.14E-03 2 -452.7620011120 9.87E-04 3 -452.7632982028 4.37E-04 4 -452.7634812095 1.97E-04 5 -452.7635488515 4.46E-05 6 -452.7635509735 1.69E-05 7 -452.7635512524 3.49E-06 8 -452.7635512607 1.63E-06 9 -452.7635512624 3.04E-07 10 -452.7635512625 6.70E-08 11 -452.7635512622 1.48E-08 12 -452.7635512622 8.54E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00973367 hartree = -6.10796855 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.00973367 hartree = -6.10796855 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76355126 Solute Internal Energy (H0) = -452.75381759 Total Free Energy (H0 + V/2 + non-elec) = -452.76355126 hartree = -284113.41654061 kcal/mol *********************************************************** SCF time: CPU 15.74 s wall 15.75 s SCF energy in the final basis set = -452.7635512622 Total energy in the final basis set = -452.7635512622 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.726 -24.725 -19.163 -10.428 -10.251 -1.303 -1.217 -1.215 -1.036 -0.761 -0.661 -0.586 -0.584 -0.562 -0.503 -0.463 -0.457 -0.447 -0.423 -0.413 -0.402 -0.401 -0.350 -0.291 -- Virtual -- 0.077 0.130 0.140 0.148 0.210 0.212 0.243 0.261 0.480 0.516 0.526 0.546 0.582 0.670 0.719 0.799 0.852 0.899 0.944 0.975 1.052 1.062 1.078 1.092 1.166 1.203 1.315 1.322 1.329 1.354 1.377 1.378 1.387 1.467 1.592 1.603 1.673 1.679 1.710 1.822 1.832 1.848 1.860 1.952 1.960 1.983 2.024 2.037 2.043 2.060 2.075 2.176 2.272 2.309 2.331 2.401 2.467 2.531 2.739 2.749 2.797 2.898 2.999 3.027 3.058 3.702 4.189 4.295 4.481 4.615 5.196 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.780980 2 C -0.141510 3 O -0.638462 4 F -0.271051 5 F -0.271756 6 F -0.276735 7 H 0.184942 8 H 0.198567 9 H 0.435024 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.9088 Y 0.9245 Z -1.7291 Tot 2.1612 Quadrupole Moments (Debye-Ang) XX -35.0561 XY 0.5162 YY -30.2834 XZ 3.7025 YZ 1.0469 ZZ -31.6527 Octapole Moments (Debye-Ang^2) XXX 22.4644 XXY -8.0775 XYY 1.2283 YYY -6.6255 XXZ -7.3233 XYZ -2.0649 YYZ 0.4549 XZZ 2.6386 YZZ -0.9606 ZZZ -0.6557 Hexadecapole Moments (Debye-Ang^3) XXXX -303.6446 XXXY 17.5713 XXYY -61.5861 XYYY 5.7474 YYYY -111.6994 XXXZ 18.3806 XXYZ 5.1390 XYYZ 1.6886 YYYZ 1.9595 XXZZ -59.9169 XYZZ 2.4456 YYZZ -33.1819 XZZZ 3.0718 YZZZ 0.7962 ZZZZ -96.2448 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0025199 -0.0003337 -0.0020092 0.0002095 0.0019433 0.0025048 2 0.0030309 -0.0062057 0.0058096 -0.0006352 -0.0004533 -0.0021832 3 -0.0000956 0.0022004 0.0122661 -0.0000307 0.0002406 -0.0004830 7 8 9 1 -0.0006226 0.0010827 -0.0002550 2 0.0031089 0.0036969 -0.0061689 3 -0.0062676 0.0025759 -0.0104062 Max gradient component = 1.227E-02 RMS gradient = 4.217E-03 Computing fast CPCM-SWIG gradient. Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 -0.0014063 0.0017686 0.0002146 2 0.0003219 0.0005588 -0.0004520 3 -0.0005866 0.0004849 0.0001311 4 0.0004517 -0.0003914 0.0004203 5 0.0003930 -0.0000875 0.0000787 6 0.0005113 -0.0010784 -0.0006009 7 -0.0000300 -0.0000142 0.0002678 8 0.0002961 -0.0002388 0.0002039 9 0.0000489 -0.0010019 -0.0002634 ------------------------------------- Gradient time: CPU 4.24 s wall 4.49 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 C 0.415707 0.017163 -0.003690 2 C -0.893003 0.784098 -0.078414 3 O -2.004997 -0.060850 0.131839 4 F 0.596291 -0.578976 1.194772 5 F 1.470157 0.836695 -0.212900 6 F 0.468382 -0.961968 -0.941608 7 H -0.924303 1.300612 -1.045601 8 H -0.888353 1.530912 0.719466 9 H -2.071996 -0.664147 -0.628570 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.763551262 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004406 0.007533 0.051919 0.062734 0.083880 0.088619 0.114969 0.139547 0.163228 0.220343 0.246587 0.250279 0.300866 0.336784 0.343573 0.353250 0.463247 0.522897 0.541920 0.553151 0.587649 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00006121 Step Taken. Stepsize is 0.097589 Maximum Tolerance Cnvgd? Gradient 0.001536 0.000300 NO Displacement 0.081574 0.001200 NO Energy change -0.000129 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.074514 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.419967 0.016463 -0.003274 2 C -0.891395 0.778780 -0.077462 3 O -1.998750 -0.069912 0.141286 4 F 0.598956 -0.579076 1.196594 5 F 1.470986 0.841365 -0.209468 6 F 0.477841 -0.960205 -0.940655 7 H -0.929766 1.287972 -1.048201 8 H -0.887678 1.531566 0.714825 9 H -2.092278 -0.643414 -0.638349 ---------------------------------------------------- Nuclear Repulsion Energy = 272.2437011668 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.01 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 866 surface tesserae and discard 880 interior tesserae Molecular Surface Area = 115.116 Angst**2 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000043 hartrees Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.12E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7540056219 8.73E-04 2 -452.7619442093 1.01E-03 3 -452.7632701457 4.19E-04 4 -452.7634468040 2.55E-04 5 -452.7635791342 6.58E-05 6 -452.7635872761 1.66E-05 7 -452.7635875518 4.22E-06 8 -452.7635875655 1.64E-06 9 -452.7635875668 3.28E-07 10 -452.7635875674 7.17E-08 11 -452.7635875671 1.50E-08 12 -452.7635875669 8.86E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00990223 hartree = -6.21374205 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.00990223 hartree = -6.21374205 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76358757 Solute Internal Energy (H0) = -452.75368534 Total Free Energy (H0 + V/2 + non-elec) = -452.76358757 hartree = -284113.43932215 kcal/mol *********************************************************** SCF time: CPU 15.86 s wall 15.88 s SCF energy in the final basis set = -452.7635875669 Total energy in the final basis set = -452.7635875669 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.727 -24.725 -19.162 -10.428 -10.251 -1.302 -1.217 -1.215 -1.036 -0.761 -0.661 -0.586 -0.584 -0.561 -0.504 -0.463 -0.457 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.077 0.130 0.141 0.148 0.211 0.211 0.244 0.262 0.480 0.516 0.525 0.546 0.583 0.671 0.718 0.800 0.853 0.899 0.944 0.975 1.053 1.065 1.077 1.092 1.166 1.202 1.315 1.322 1.328 1.355 1.377 1.378 1.389 1.467 1.592 1.603 1.673 1.679 1.714 1.821 1.829 1.848 1.860 1.952 1.961 1.983 2.024 2.036 2.046 2.060 2.076 2.176 2.268 2.309 2.335 2.406 2.468 2.528 2.741 2.750 2.797 2.899 3.001 3.027 3.058 3.702 4.190 4.297 4.482 4.616 5.195 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782630 2 C -0.144203 3 O -0.638093 4 F -0.272107 5 F -0.272140 6 F -0.275504 7 H 0.185632 8 H 0.198029 9 H 0.435756 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.9756 Y 0.9667 Z -1.7971 Tot 2.2618 Quadrupole Moments (Debye-Ang) XX -34.7993 XY 0.4134 YY -30.3758 XZ 3.8559 YZ 1.0342 ZZ -31.6064 Octapole Moments (Debye-Ang^2) XXX 21.6794 XXY -7.9145 XYY 1.3668 YYY -6.5513 XXZ -7.7292 XYZ -2.0481 YYZ 0.4641 XZZ 2.5136 YZZ -0.9505 ZZZ -0.7219 Hexadecapole Moments (Debye-Ang^3) XXXX -301.3203 XXXY 17.1228 XXYY -61.7959 XYYY 5.3523 YYYY -111.5272 XXXZ 19.6475 XXYZ 5.1620 XYYZ 1.7373 YYYZ 2.0034 XXZZ -59.6323 XYZZ 2.3659 YYZZ -33.1938 XZZZ 3.4109 YZZZ 0.8385 ZZZZ -96.3012 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0019300 0.0000677 -0.0013851 -0.0001569 0.0016807 0.0022509 2 0.0022566 -0.0066116 0.0051739 -0.0006434 -0.0003628 -0.0014115 3 -0.0011173 0.0026758 0.0129214 0.0002312 0.0002207 0.0001475 7 8 9 1 -0.0008760 0.0007873 -0.0004386 2 0.0029747 0.0038051 -0.0051809 3 -0.0066423 0.0024174 -0.0108545 Max gradient component = 1.292E-02 RMS gradient = 4.246E-03 Computing fast CPCM-SWIG gradient. Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 -0.0008447 0.0009884 -0.0007773 2 0.0005405 0.0001520 -0.0002463 3 -0.0003390 0.0002091 0.0002770 4 0.0001336 -0.0004430 0.0007914 5 0.0001792 0.0000373 0.0000316 6 0.0003356 -0.0003470 -0.0000631 7 -0.0001520 -0.0001437 0.0001159 8 0.0000376 -0.0001388 0.0001065 9 0.0001091 -0.0003142 -0.0002357 ------------------------------------- Gradient time: CPU 4.26 s wall 4.26 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 C 0.419967 0.016463 -0.003274 2 C -0.891395 0.778780 -0.077462 3 O -1.998750 -0.069912 0.141286 4 F 0.598956 -0.579076 1.196594 5 F 1.470986 0.841365 -0.209468 6 F 0.477841 -0.960205 -0.940655 7 H -0.929766 1.287972 -1.048201 8 H -0.887678 1.531566 0.714825 9 H -2.092278 -0.643414 -0.638349 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.763587567 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004183 0.006953 0.051418 0.062757 0.083837 0.088639 0.115556 0.138717 0.166043 0.220074 0.248250 0.250071 0.294522 0.336617 0.340895 0.348215 0.455769 0.525617 0.533008 0.553799 0.574789 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000922 Step Taken. Stepsize is 0.027361 Maximum Tolerance Cnvgd? Gradient 0.000712 0.000300 NO Displacement 0.020266 0.001200 NO Energy change -0.000036 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.020697 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.421370 0.016024 -0.002178 2 C -0.891193 0.777302 -0.076356 3 O -1.996782 -0.073411 0.142246 4 F 0.601872 -0.577733 1.197506 5 F 1.470905 0.842141 -0.210453 6 F 0.477343 -0.960096 -0.939355 7 H -0.929223 1.285491 -1.047902 8 H -0.888908 1.531872 0.714249 9 H -2.097499 -0.638051 -0.642464 ---------------------------------------------------- Nuclear Repulsion Energy = 272.2866170219 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.01 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 870 surface tesserae and discard 876 interior tesserae Molecular Surface Area = 115.123 Angst**2 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000043 hartrees Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.12E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7545870257 7.44E-04 2 -452.7619264441 1.02E-03 3 -452.7632283716 4.30E-04 4 -452.7633911437 3.05E-04 5 -452.7635210083 1.81E-04 6 -452.7635900110 3.96E-05 7 -452.7635929932 6.96E-06 8 -452.7635930747 1.81E-06 9 -452.7635930782 3.28E-07 10 -452.7635930786 6.94E-08 11 -452.7635930785 1.38E-08 12 -452.7635930781 8.49E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00991789 hartree = -6.22357158 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.00991789 hartree = -6.22357158 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76359308 Solute Internal Energy (H0) = -452.75367519 Total Free Energy (H0 + V/2 + non-elec) = -452.76359308 hartree = -284113.44278051 kcal/mol *********************************************************** SCF time: CPU 15.86 s wall 15.87 s SCF energy in the final basis set = -452.7635930781 Total energy in the final basis set = -452.7635930781 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.727 -24.725 -19.162 -10.427 -10.251 -1.303 -1.217 -1.215 -1.036 -0.761 -0.661 -0.586 -0.584 -0.561 -0.505 -0.463 -0.457 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.077 0.130 0.141 0.149 0.212 0.212 0.243 0.262 0.480 0.516 0.525 0.547 0.583 0.671 0.718 0.800 0.853 0.899 0.944 0.975 1.053 1.065 1.077 1.092 1.166 1.202 1.315 1.322 1.327 1.355 1.377 1.378 1.389 1.467 1.592 1.604 1.673 1.679 1.715 1.819 1.829 1.848 1.859 1.952 1.961 1.983 2.025 2.036 2.047 2.060 2.076 2.177 2.267 2.310 2.337 2.408 2.468 2.528 2.742 2.751 2.797 2.899 3.002 3.027 3.058 3.702 4.190 4.298 4.482 4.617 5.194 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782929 2 C -0.144901 3 O -0.638103 4 F -0.271649 5 F -0.272288 6 F -0.275296 7 H 0.185564 8 H 0.197731 9 H 0.436013 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.9892 Y 0.9760 Z -1.8067 Tot 2.2793 Quadrupole Moments (Debye-Ang) XX -34.7301 XY 0.3798 YY -30.3994 XZ 3.8916 YZ 1.0324 ZZ -31.5884 Octapole Moments (Debye-Ang^2) XXX 21.4633 XXY -7.8629 XYY 1.4068 YYY -6.5314 XXZ -7.8310 XYZ -2.0485 YYZ 0.4683 XZZ 2.4732 YZZ -0.9587 ZZZ -0.7410 Hexadecapole Moments (Debye-Ang^3) XXXX -300.6152 XXXY 16.9247 XXYY -61.8386 XYYY 5.2021 YYYY -111.4527 XXXZ 19.8899 XXYZ 5.1857 XYYZ 1.7208 YYYZ 2.0106 XXZZ -59.5231 XYZZ 2.3388 YYZZ -33.1897 XZZZ 3.4146 YZZZ 0.8519 ZZZZ -96.2862 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0011259 -0.0002020 -0.0010670 -0.0003245 0.0014153 0.0019413 2 0.0014520 -0.0067047 0.0047707 -0.0003135 -0.0003726 -0.0009675 3 -0.0008862 0.0030024 0.0127500 -0.0001566 0.0002311 0.0003480 7 8 9 1 -0.0007931 0.0007541 -0.0005982 2 0.0030660 0.0039349 -0.0048654 3 -0.0068028 0.0022732 -0.0107592 Max gradient component = 1.275E-02 RMS gradient = 4.169E-03 Computing fast CPCM-SWIG gradient. Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 -0.0000572 0.0001840 -0.0005441 2 0.0002372 0.0000592 0.0000287 3 -0.0001318 -0.0000705 -0.0000058 4 -0.0000185 -0.0001236 0.0004351 5 -0.0000704 0.0000346 0.0000405 6 0.0000553 0.0000782 0.0001087 7 -0.0000563 -0.0000518 -0.0000175 8 0.0000159 -0.0000110 -0.0000175 9 0.0000258 -0.0000991 -0.0000282 ------------------------------------- Gradient time: CPU 4.16 s wall 4.26 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 C 0.421370 0.016024 -0.002178 2 C -0.891193 0.777302 -0.076356 3 O -1.996782 -0.073411 0.142246 4 F 0.601872 -0.577733 1.197506 5 F 1.470905 0.842141 -0.210453 6 F 0.477343 -0.960096 -0.939355 7 H -0.929223 1.285491 -1.047902 8 H -0.888908 1.531872 0.714249 9 H -2.097499 -0.638051 -0.642464 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.763593078 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004242 0.006403 0.051725 0.062457 0.083071 0.087582 0.115632 0.134072 0.168226 0.219658 0.232124 0.250313 0.290549 0.336038 0.344310 0.361974 0.439548 0.515645 0.535322 0.551337 0.562939 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000127 Step Taken. Stepsize is 0.007692 Maximum Tolerance Cnvgd? Gradient 0.000270 0.000300 YES Displacement 0.003761 0.001200 NO Energy change -0.000006 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.007561 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.421659 0.015902 -0.001594 2 C -0.891398 0.776986 -0.075929 3 O -1.996435 -0.074149 0.142046 4 F 0.603589 -0.576949 1.197692 5 F 1.471004 0.841920 -0.211597 6 F 0.476623 -0.960730 -0.938381 7 H -0.928805 1.285376 -1.047456 8 H -0.890215 1.531660 0.714583 9 H -2.098138 -0.636478 -0.644070 ---------------------------------------------------- Nuclear Repulsion Energy = 272.2981413702 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.01 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 870 surface tesserae and discard 876 interior tesserae Molecular Surface Area = 115.126 Angst**2 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000043 hartrees Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.12E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7539589322 7.31E-04 2 -452.7619295057 1.02E-03 3 -452.7632246576 4.31E-04 4 -452.7633845552 3.10E-04 5 -452.7634877082 2.20E-04 6 -452.7635708621 1.03E-04 7 -452.7635925639 2.36E-05 8 -452.7635937473 3.61E-06 9 -452.7635937724 4.81E-07 10 -452.7635937729 9.31E-08 11 -452.7635937727 1.70E-08 12 -452.7635937723 9.13E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00991510 hartree = -6.22182135 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.00991510 hartree = -6.22182135 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76359377 Solute Internal Energy (H0) = -452.75367867 Total Free Energy (H0 + V/2 + non-elec) = -452.76359377 hartree = -284113.44321613 kcal/mol *********************************************************** SCF time: CPU 16.04 s wall 16.05 s SCF energy in the final basis set = -452.7635937723 Total energy in the final basis set = -452.7635937723 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.726 -24.725 -19.162 -10.427 -10.251 -1.303 -1.217 -1.215 -1.036 -0.761 -0.661 -0.586 -0.584 -0.561 -0.505 -0.463 -0.457 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.077 0.130 0.141 0.149 0.212 0.212 0.243 0.262 0.480 0.516 0.525 0.547 0.583 0.671 0.718 0.800 0.853 0.899 0.944 0.975 1.053 1.066 1.077 1.092 1.166 1.202 1.314 1.322 1.327 1.355 1.377 1.378 1.389 1.467 1.592 1.604 1.673 1.679 1.715 1.819 1.828 1.848 1.859 1.952 1.961 1.983 2.025 2.037 2.048 2.060 2.077 2.177 2.267 2.310 2.337 2.408 2.468 2.528 2.742 2.751 2.797 2.899 3.002 3.027 3.059 3.702 4.190 4.299 4.482 4.618 5.195 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782892 2 C -0.145081 3 O -0.637971 4 F -0.271229 5 F -0.272404 6 F -0.275459 7 H 0.185543 8 H 0.197651 9 H 0.436058 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.9933 Y 0.9790 Z -1.8051 Tot 2.2811 Quadrupole Moments (Debye-Ang) XX -34.7186 XY 0.3685 YY -30.4066 XZ 3.8986 YZ 1.0308 ZZ -31.5808 Octapole Moments (Debye-Ang^2) XXX 21.4290 XXY -7.8436 XYY 1.4182 YYY -6.5279 XXZ -7.8485 XYZ -2.0489 YYZ 0.4717 XZZ 2.4604 YZZ -0.9635 ZZZ -0.7446 Hexadecapole Moments (Debye-Ang^3) XXXX -300.5587 XXXY 16.8747 XXYY -61.8629 XYYY 5.1800 YYYY -111.4460 XXXZ 19.9134 XXYZ 5.1920 XYYZ 1.7086 YYYZ 2.0047 XXZZ -59.4933 XYZZ 2.3381 YYZZ -33.1838 XZZZ 3.3961 YZZZ 0.8522 ZZZZ -96.2500 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0009906 -0.0004310 -0.0009329 -0.0003093 0.0014188 0.0019135 2 0.0012500 -0.0068124 0.0047752 -0.0001794 -0.0004102 -0.0009343 3 -0.0005491 0.0029708 0.0127644 -0.0004909 0.0002284 0.0003903 7 8 9 1 -0.0007568 0.0006672 -0.0005788 2 0.0031060 0.0039471 -0.0047420 3 -0.0068244 0.0022534 -0.0107429 Max gradient component = 1.276E-02 RMS gradient = 4.165E-03 Computing fast CPCM-SWIG gradient. Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 0.0000738 -0.0000182 -0.0002073 2 -0.0000011 -0.0000426 -0.0000063 3 -0.0000141 -0.0000308 -0.0000123 4 -0.0000002 0.0000088 0.0001092 5 -0.0000631 -0.0000001 0.0000392 6 0.0000322 0.0001056 0.0001416 7 -0.0000206 -0.0000149 -0.0000371 8 -0.0000637 -0.0000005 -0.0000388 9 0.0000568 -0.0000074 0.0000119 ------------------------------------- Gradient time: CPU 4.17 s wall 4.17 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 6 Coordinates (Angstroms) ATOM X Y Z 1 C 0.421659 0.015902 -0.001594 2 C -0.891398 0.776986 -0.075929 3 O -1.996435 -0.074149 0.142046 4 F 0.603589 -0.576949 1.197692 5 F 1.471004 0.841920 -0.211597 6 F 0.476623 -0.960730 -0.938381 7 H -0.928805 1.285376 -1.047456 8 H -0.890215 1.531660 0.714583 9 H -2.098138 -0.636478 -0.644070 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.763593772 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004350 0.006045 0.051558 0.062124 0.080873 0.086518 0.116407 0.135649 0.175473 0.217024 0.226430 0.250258 0.293386 0.336930 0.344825 0.365039 0.426258 0.488009 0.539627 0.543349 0.579444 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.001880 Maximum Tolerance Cnvgd? Gradient 0.000103 0.000300 YES Displacement 0.001108 0.001200 YES Energy change -0.000001 0.000001 YES Distance Matrix (Angstroms) C ( 1) C ( 2) O ( 3) F ( 4) F ( 5) F ( 6) C ( 2) 1.519504 O ( 3) 2.424029 1.411755 F ( 4) 1.350133 2.385422 2.850846 F ( 5) 1.351862 2.367184 3.603800 2.179838 F ( 6) 1.354401 2.373807 2.840662 2.173987 2.183244 H ( 7) 2.128179 1.097143 2.098346 3.295023 2.579611 2.651814 H ( 8) 2.128718 1.092906 2.032276 2.628892 2.628479 3.288243 H ( 9) 2.680998 1.943421 0.971872 3.270316 3.887347 2.611734 H ( 7) H ( 8) H ( 8) 1.779586 H ( 9) 2.285516 2.829459 Final energy is -452.763593772320 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** OptMan time: 0.00 s (CPU) 0.00 s (wall) Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.726 -24.725 -19.162 -10.427 -10.251 -1.303 -1.217 -1.215 -1.036 -0.761 -0.661 -0.586 -0.584 -0.561 -0.505 -0.463 -0.457 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.077 0.130 0.141 0.149 0.212 0.212 0.243 0.262 0.480 0.516 0.525 0.547 0.583 0.671 0.718 0.800 0.853 0.899 0.944 0.975 1.053 1.066 1.077 1.092 1.166 1.202 1.314 1.322 1.327 1.355 1.377 1.378 1.389 1.467 1.592 1.604 1.673 1.679 1.715 1.819 1.828 1.848 1.859 1.952 1.961 1.983 2.025 2.037 2.048 2.060 2.077 2.177 2.267 2.310 2.337 2.408 2.468 2.528 2.742 2.751 2.797 2.899 3.002 3.027 3.059 3.702 4.190 4.299 4.482 4.618 5.195 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782892 2 C -0.145081 3 O -0.637971 4 F -0.271229 5 F -0.272404 6 F -0.275459 7 H 0.185543 8 H 0.197651 9 H 0.436058 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.9933 Y 0.9790 Z -1.8051 Tot 2.2811 Quadrupole Moments (Debye-Ang) XX -34.7186 XY 0.3685 YY -30.4066 XZ 3.8986 YZ 1.0308 ZZ -31.5808 Octapole Moments (Debye-Ang^2) XXX 21.4290 XXY -7.8436 XYY 1.4182 YYY -6.5279 XXZ -7.8485 XYZ -2.0489 YYZ 0.4717 XZZ 2.4604 YZZ -0.9635 ZZZ -0.7446 Hexadecapole Moments (Debye-Ang^3) XXXX -300.5587 XXXY 16.8747 XXYY -61.8629 XYYY 5.1800 YYYY -111.4460 XXXZ 19.9134 XXYZ 5.1920 XYYZ 1.7086 YYYZ 2.0047 XXZZ -59.4933 XYZZ 2.3381 YYZZ -33.1838 XZZZ 3.3961 YZZZ 0.8522 ZZZZ -96.2500 ----------------------------------------------------------------- Total job time: 125.56s(wall), 122.21s(cpu) Mon Mar 14 15:51:32 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 2 of 3 Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. MAC (Intel) OSX Version Q-chem begins on Mon Mar 14 15:51:33 2011 Host: lithium.chemistry.ohio-state.edu 0 theFileMan(): MAXOPENFILES=10190 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Symmetry turned off for PCM calculation Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Aqueous phase optimization of trifluoroethane using SSVPE/ISWIG Begin with CPCM/SWIG optimized structure $end $rem jobtype opt basis 6-31G* exchange b3lyp solvent_method pcm xc_grid 1 $end $pcm Theory SSVPE Method ISWIG Solver Inversion HeavyPoints 194 HPoints 194 Radii Bondi vdwScale 1.2 $end $pcm_solvent Dielectric 78.39 $end $molecule READ $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.421659 0.015902 -0.001594 2 C -0.891398 0.776986 -0.075929 3 O -1.996435 -0.074149 0.142046 4 F 0.603589 -0.576949 1.197692 5 F 1.471004 0.841920 -0.211597 6 F 0.476623 -0.960730 -0.938381 7 H -0.928805 1.285376 -1.047456 8 H -0.890215 1.531660 0.714583 9 H -2.098138 -0.636478 -0.644070 ---------------------------------------------------- Nuclear Repulsion Energy = 272.2981413702 hartrees There are 25 alpha and 25 beta electrons Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 961 surface tesserae and discard 785 interior tesserae Molecular Surface Area = 115.400 Angst**2 A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.12E-03 Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000043 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -453.5869371574 7.27E-02 Constructing SS(V)PE matrices Time req'd to do Mat Mult: 0.28 s (CPU) 0.28 s (wall) Using non-symmetric K matrix Reading D matrix from file 860 Writing R matrix to file 861 Time req'd to do K^-1*R Mat Mult: 0.27 s (CPU) 0.27 s (wall) 2 -452.6480179031 1.19E-02 Reading R matrix from file 861 3 -452.5350327548 1.72E-02 Reading R matrix from file 861 4 -452.7623290172 1.09E-03 Reading R matrix from file 861 5 -452.7633183361 4.61E-04 Reading R matrix from file 861 6 -452.7635323114 5.66E-05 Reading R matrix from file 861 7 -452.7635347094 2.48E-05 Reading R matrix from file 861 8 -452.7635351666 3.61E-06 Reading R matrix from file 861 9 -452.7635351756 7.25E-07 Reading R matrix from file 861 10 -452.7635351760 2.28E-07 Reading R matrix from file 861 11 -452.7635351761 9.38E-08 Reading R matrix from file 861 12 -452.7635351757 1.11E-08 Reading R matrix from file 861 Reading R matrix from file 861 13 -452.7635351756 1.14E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00984355 hartree = -6.17691840 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.00984355 hartree = -6.17691840 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76353518 Solute Internal Energy (H0) = -452.75369163 Total Free Energy (H0 + V/2 + non-elec) = -452.76353518 hartree = -284113.40644616 kcal/mol *********************************************************** SCF time: CPU 18.38 s wall 18.90 s SCF energy in the final basis set = -452.7635351756 Total energy in the final basis set = -452.7635351756 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.727 -24.725 -19.162 -10.427 -10.251 -1.303 -1.217 -1.215 -1.036 -0.761 -0.661 -0.586 -0.584 -0.561 -0.505 -0.463 -0.457 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.077 0.130 0.141 0.149 0.212 0.212 0.243 0.262 0.480 0.516 0.525 0.547 0.583 0.671 0.718 0.800 0.852 0.899 0.944 0.975 1.053 1.066 1.077 1.092 1.166 1.202 1.314 1.322 1.327 1.355 1.377 1.378 1.389 1.467 1.592 1.604 1.673 1.679 1.715 1.819 1.828 1.848 1.859 1.952 1.961 1.983 2.025 2.037 2.048 2.060 2.077 2.177 2.267 2.310 2.337 2.408 2.468 2.528 2.742 2.751 2.797 2.899 3.002 3.027 3.059 3.702 4.190 4.299 4.482 4.618 5.195 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782775 2 C -0.145547 3 O -0.637672 4 F -0.271100 5 F -0.272353 6 F -0.275444 7 H 0.185485 8 H 0.197878 9 H 0.435977 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.9937 Y 0.9775 Z -1.8017 Tot 2.2779 Quadrupole Moments (Debye-Ang) XX -34.7147 XY 0.3684 YY -30.4063 XZ 3.8953 YZ 1.0318 ZZ -31.5808 Octapole Moments (Debye-Ang^2) XXX 21.4231 XXY -7.8438 XYY 1.4184 YYY -6.5296 XXZ -7.8421 XYZ -2.0502 YYZ 0.4753 XZZ 2.4611 YZZ -0.9648 ZZZ -0.7380 Hexadecapole Moments (Debye-Ang^3) XXXX -300.5313 XXXY 16.8758 XXYY -61.8610 XYYY 5.1783 YYYY -111.4438 XXXZ 19.8999 XXYZ 5.1929 XYYZ 1.7050 YYYZ 2.0093 XXZZ -59.4924 XYZZ 2.3374 YYZZ -33.1829 XZZZ 3.3919 YZZZ 0.8538 ZZZZ -96.2497 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0009940 -0.0003815 -0.0009267 -0.0002955 0.0013773 0.0019080 2 0.0012814 -0.0067595 0.0047514 -0.0001945 -0.0004375 -0.0009095 3 -0.0006103 0.0029022 0.0127092 -0.0004660 0.0002399 0.0004162 7 8 9 1 -0.0007573 0.0006608 -0.0005909 2 0.0030662 0.0039327 -0.0047308 3 -0.0067469 0.0022595 -0.0107038 Max gradient component = 1.271E-02 RMS gradient = 4.142E-03 Computing fast SS(V)PE-ISWIG gradient. Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 0.0000688 0.0000240 -0.0002944 2 0.0000316 -0.0000128 0.0000013 3 -0.0000361 -0.0000643 0.0000361 4 0.0000034 -0.0000073 0.0001457 5 -0.0000516 -0.0000217 0.0000468 6 -0.0000714 0.0000892 0.0001395 7 -0.0000475 -0.0000318 -0.0000164 8 -0.0000646 0.0000037 -0.0000290 9 0.0001674 0.0000210 -0.0000297 ------------------------------------- Gradient time: CPU 4.67 s wall 4.67 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 C 0.421659 0.015902 -0.001594 2 C -0.891398 0.776986 -0.075929 3 O -1.996435 -0.074149 0.142046 4 F 0.603589 -0.576949 1.197692 5 F 1.471004 0.841920 -0.211597 6 F 0.476623 -0.960730 -0.938381 7 H -0.928805 1.285376 -1.047456 8 H -0.890215 1.531660 0.714583 9 H -2.098138 -0.636478 -0.644070 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.763535176 Attempting to Generate Delocalized Internal Coordinates Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.006599 0.014090 0.051603 0.062772 0.084468 0.086458 0.113375 0.138723 0.160000 0.220940 0.250000 0.250000 0.250000 0.304144 0.340000 0.344790 0.437267 0.529964 0.540956 0.546270 0.549931 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000160 Step Taken. Stepsize is 0.006953 Maximum Tolerance Cnvgd? Gradient 0.000385 0.000300 NO Displacement 0.003424 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.010548 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 0.422090 0.015810 -0.001527 2 C -0.891306 0.776471 -0.076488 3 O -1.997020 -0.073670 0.142655 4 F 0.603570 -0.577791 1.197315 5 F 1.470954 0.842925 -0.210055 6 F 0.479268 -0.959980 -0.939263 7 H -0.928446 1.284605 -1.048167 8 H -0.889512 1.531518 0.713677 9 H -2.101714 -0.636349 -0.642851 ---------------------------------------------------- Nuclear Repulsion Energy = 272.2612990011 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.01 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 961 surface tesserae and discard 785 interior tesserae Molecular Surface Area = 115.430 Angst**2 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000043 hartrees Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.12E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7534373421 7.24E-04 Constructing SS(V)PE matrices Time req'd to do Mat Mult: 0.28 s (CPU) 0.28 s (wall) Using non-symmetric K matrix Reading D matrix from file 860 Writing R matrix to file 861 Time req'd to do K^-1*R Mat Mult: 0.27 s (CPU) 0.27 s (wall) 2 -452.7619036088 1.01E-03 Reading R matrix from file 861 3 -452.7631727779 4.27E-04 Reading R matrix from file 861 4 -452.7633294732 3.08E-04 Reading R matrix from file 861 5 -452.7634336524 2.16E-04 Reading R matrix from file 861 6 -452.7635172857 9.34E-05 Reading R matrix from file 861 7 -452.7635351753 1.92E-05 Reading R matrix from file 861 8 -452.7635359571 2.48E-06 Reading R matrix from file 861 9 -452.7635359674 3.61E-07 Reading R matrix from file 861 10 -452.7635359682 7.30E-08 Reading R matrix from file 861 11 -452.7635359682 1.49E-08 Reading R matrix from file 861 Reading R matrix from file 861 12 -452.7635359683 8.85E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00985243 hartree = -6.18249324 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.00985243 hartree = -6.18249324 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76353597 Solute Internal Energy (H0) = -452.75368354 Total Free Energy (H0 + V/2 + non-elec) = -452.76353597 hartree = -284113.40694356 kcal/mol *********************************************************** SCF time: CPU 17.32 s wall 17.32 s SCF energy in the final basis set = -452.7635359683 Total energy in the final basis set = -452.7635359683 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.726 -24.725 -19.162 -10.427 -10.251 -1.303 -1.217 -1.215 -1.036 -0.761 -0.661 -0.586 -0.584 -0.561 -0.505 -0.463 -0.457 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.077 0.130 0.141 0.149 0.212 0.212 0.243 0.262 0.480 0.516 0.525 0.547 0.583 0.671 0.718 0.800 0.852 0.899 0.945 0.975 1.053 1.066 1.077 1.092 1.166 1.202 1.314 1.322 1.327 1.356 1.377 1.378 1.389 1.467 1.592 1.604 1.673 1.679 1.715 1.819 1.828 1.848 1.859 1.952 1.961 1.984 2.025 2.037 2.047 2.060 2.077 2.177 2.267 2.310 2.336 2.408 2.468 2.528 2.742 2.751 2.797 2.899 3.002 3.027 3.059 3.702 4.190 4.299 4.482 4.615 5.195 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782632 2 C -0.145345 3 O -0.637781 4 F -0.270965 5 F -0.272426 6 F -0.275519 7 H 0.185514 8 H 0.197819 9 H 0.436072 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.0011 Y 0.9741 Z -1.8020 Tot 2.2800 Quadrupole Moments (Debye-Ang) XX -34.6921 XY 0.3790 YY -30.4100 XZ 3.9056 YZ 1.0276 ZZ -31.5847 Octapole Moments (Debye-Ang^2) XXX 21.3527 XXY -7.8741 XYY 1.4166 YYY -6.5300 XXZ -7.8705 XYZ -2.0514 YYZ 0.4741 XZZ 2.4685 YZZ -0.9602 ZZZ -0.7298 Hexadecapole Moments (Debye-Ang^3) XXXX -300.4954 XXXY 16.9909 XXYY -61.8861 XYYY 5.2037 YYYY -111.4459 XXXZ 20.0161 XXYZ 5.1971 XYYZ 1.7165 YYYZ 2.0082 XXZZ -59.5305 XYZZ 2.3448 YYZZ -33.1872 XZZZ 3.4194 YZZZ 0.8503 ZZZZ -96.2599 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0010158 -0.0003369 -0.0009434 -0.0002644 0.0013914 0.0019933 2 0.0013453 -0.0066756 0.0047644 -0.0001727 -0.0004688 -0.0009473 3 -0.0004034 0.0028813 0.0126731 -0.0005154 0.0002135 0.0003219 7 8 9 1 -0.0007277 0.0006905 -0.0007870 2 0.0031076 0.0039091 -0.0048620 3 -0.0067437 0.0022591 -0.0106864 Max gradient component = 1.267E-02 RMS gradient = 4.140E-03 Computing fast SS(V)PE-ISWIG gradient. Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 0.0000447 0.0000919 -0.0000910 2 0.0000752 0.0000631 -0.0000188 3 -0.0000859 -0.0000795 -0.0000227 4 0.0000338 0.0000104 0.0001000 5 -0.0000314 -0.0000492 0.0000193 6 0.0000276 0.0000436 0.0000452 7 -0.0000177 0.0000097 -0.0000137 8 -0.0000370 -0.0000135 -0.0000227 9 -0.0000094 -0.0000765 0.0000045 ------------------------------------- Gradient time: CPU 4.61 s wall 4.61 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 C 0.422090 0.015810 -0.001527 2 C -0.891306 0.776471 -0.076488 3 O -1.997020 -0.073670 0.142655 4 F 0.603570 -0.577791 1.197315 5 F 1.470954 0.842925 -0.210055 6 F 0.479268 -0.959980 -0.939263 7 H -0.928446 1.284605 -1.048167 8 H -0.889512 1.531518 0.713677 9 H -2.101714 -0.636349 -0.642851 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.763535968 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 20 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.005812 0.013468 0.052734 0.062886 0.083898 0.086513 0.112199 0.138764 0.180312 0.210844 0.243963 0.262448 0.308945 0.340193 0.344883 0.477245 0.526250 0.531587 0.547811 0.548541 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.003520 Maximum Tolerance Cnvgd? Gradient 0.000115 0.000300 YES Displacement 0.002244 0.001200 NO Energy change -0.000001 0.000001 YES Distance Matrix (Angstroms) C ( 1) C ( 2) O ( 3) F ( 4) F ( 5) F ( 6) C ( 2) 1.519617 O ( 3) 2.425054 1.411866 F ( 4) 1.350007 2.385635 2.851231 F ( 5) 1.351932 2.366967 3.604358 2.179788 F ( 6) 1.354542 2.374472 2.843958 2.174049 2.183038 H ( 7) 2.128202 1.097151 2.098766 3.295115 2.579658 2.651731 H ( 8) 2.128189 1.092913 2.032060 2.629142 2.626641 3.288364 H ( 9) 2.684435 1.944715 0.971900 3.272339 3.890954 2.618027 H ( 7) H ( 8) H ( 8) 1.779488 H ( 9) 2.287117 2.830062 Final energy is -452.763535968302 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** OptMan time: 0.00 s (CPU) 0.00 s (wall) Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.726 -24.725 -19.162 -10.427 -10.251 -1.303 -1.217 -1.215 -1.036 -0.761 -0.661 -0.586 -0.584 -0.561 -0.505 -0.463 -0.457 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.077 0.130 0.141 0.149 0.212 0.212 0.243 0.262 0.480 0.516 0.525 0.547 0.583 0.671 0.718 0.800 0.852 0.899 0.945 0.975 1.053 1.066 1.077 1.092 1.166 1.202 1.314 1.322 1.327 1.356 1.377 1.378 1.389 1.467 1.592 1.604 1.673 1.679 1.715 1.819 1.828 1.848 1.859 1.952 1.961 1.984 2.025 2.037 2.047 2.060 2.077 2.177 2.267 2.310 2.336 2.408 2.468 2.528 2.742 2.751 2.797 2.899 3.002 3.027 3.059 3.702 4.190 4.299 4.482 4.615 5.195 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782632 2 C -0.145345 3 O -0.637781 4 F -0.270965 5 F -0.272426 6 F -0.275519 7 H 0.185514 8 H 0.197819 9 H 0.436072 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.0011 Y 0.9741 Z -1.8020 Tot 2.2800 Quadrupole Moments (Debye-Ang) XX -34.6921 XY 0.3790 YY -30.4100 XZ 3.9056 YZ 1.0276 ZZ -31.5847 Octapole Moments (Debye-Ang^2) XXX 21.3527 XXY -7.8741 XYY 1.4166 YYY -6.5300 XXZ -7.8705 XYZ -2.0514 YYZ 0.4741 XZZ 2.4685 YZZ -0.9602 ZZZ -0.7298 Hexadecapole Moments (Debye-Ang^3) XXXX -300.4954 XXXY 16.9909 XXYY -61.8861 XYYY 5.2037 YYYY -111.4459 XXXZ 20.0161 XXYZ 5.1971 XYYZ 1.7165 YYYZ 2.0082 XXZZ -59.5305 XYZZ 2.3448 YYZZ -33.1872 XZZZ 3.4194 YZZZ 0.8503 ZZZZ -96.2599 ----------------------------------------------------------------- Total job time: 45.85s(wall), 45.32s(cpu) Mon Mar 14 15:52:18 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 3 of 3 Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. MAC (Intel) OSX Version Q-chem begins on Mon Mar 14 15:52:19 2011 Host: lithium.chemistry.ohio-state.edu 0 theFileMan(): MAXOPENFILES=10190 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Symmetry turned off for PCM calculation Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Aqueous phase optimization of trifluoroethane using C-PCM/SWIG Include non-electrostatic energies for cavitation, dispersion, and repulsion Begin with the same initial structure as the gas phase optimization because need to read in the Lennard-Jones parameters, which were not present in the gas phase optimization $end $rem jobtype opt basis 6-31G* exchange b3lyp solvent_method pcm force_field oplsaa xc_grid 1 $end $pcm Theory CPCM Method SWIG Solver Inversion HeavyPoints 194 HPoints 194 Radii Bondi vdwScale 1.2 $end $pcm_solvent NonEls LJCav NSolventAtoms 2 SolventAtom 8 1 186 1.30 SolventAtom 1 2 187 0.01 SolventRadius 1.35 Temperature 298.15 Pressure 1.0 SolventRho 0.03333 Dielectric 78.39 $end $molecule 0 1 C -0.245826 -0.351674 -0.019873 23 C 0.244003 0.376569 1.241371 22 O 0.862012 -0.527016 2.143243 24 F 0.776783 -0.909300 -0.666009 26 F -0.858739 0.511576 -0.827287 26 F -1.108290 -1.303001 0.339419 26 H -0.587975 0.878499 1.736246 27 H 0.963047 1.147195 0.961639 27 H 0.191283 -1.098089 2.489052 25 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -0.245826 -0.351674 -0.019873 2 C 0.244003 0.376569 1.241371 3 O 0.862012 -0.527016 2.143243 4 F 0.776783 -0.909300 -0.666009 5 F -0.858739 0.511576 -0.827287 6 F -1.108290 -1.303001 0.339419 7 H -0.587975 0.878499 1.736246 8 H 0.963047 1.147195 0.961639 9 H 0.191283 -1.098089 2.489052 ---------------------------------------------------- Nuclear Repulsion Energy = 274.2059240800 hartrees There are 25 alpha and 25 beta electrons Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 880 surface tesserae and discard 866 interior tesserae Molecular Surface Area = 114.355 Angst**2 Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 446 shell pairs There are 4759 function pairs Smallest overlap matrix eigenvalue = 2.08E-03 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -453.6688955803 7.46E-02 2 -452.6446521693 1.19E-02 3 -452.5427347930 1.68E-02 4 -452.7591939674 1.07E-03 5 -452.7601312325 4.65E-04 6 -452.7603477195 6.02E-05 7 -452.7603502625 2.87E-05 8 -452.7603508857 3.24E-06 9 -452.7603508937 7.37E-07 10 -452.7603508941 2.88E-07 11 -452.7603508943 1.06E-07 ---------- Cavitation Energy ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 Total cavitation energy = 0.02033 (hartree) --------------------------------------- ---------- Dispersion and Repulsion Energy ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 697 surface tesserae and discard 1049 interior tesserae Molecular Surface Area = 230.142 Angst**2 SAS surface has 697 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 876 surface tesserae and discard 870 interior tesserae Molecular Surface Area = 115.145 Angst**2 SAS surface has 876 tesserae. Total dispersion energy = -0.01149 (hartree) Total repulsion energy = 0.002585 (hartree) ------------------------------------------------------- 12 -452.7603508941 9.29E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00903076 hartree = -5.66688791 kcal/mol G_cavitation = 0.02033061 hartree = 12.75764901 kcal/mol G_dispersion = -0.01148670 hartree = -7.20801302 kcal/mol G_repulsion = 0.00258497 hartree = 1.62209228 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.01142888 hartree = 7.17172827 kcal/mol Total = 0.00239812 hartree = 1.50484035 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76035089 Solute Internal Energy (H0) = -452.75132013 Total Free Energy (H0 + V/2 + non-elec) = -452.74892202 hartree = -284104.23655108 kcal/mol *********************************************************** SCF time: CPU 15.91 s wall 15.93 s SCF energy in the final basis set = -452.7489220176 Total energy in the final basis set = -452.7489220176 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.731 -24.731 -24.729 -19.156 -10.427 -10.245 -1.315 -1.228 -1.226 -1.035 -0.756 -0.665 -0.594 -0.593 -0.567 -0.504 -0.468 -0.463 -0.450 -0.429 -0.416 -0.406 -0.397 -0.344 -0.287 -- Virtual -- 0.086 0.142 0.146 0.162 0.213 0.227 0.243 0.268 0.474 0.514 0.527 0.550 0.591 0.675 0.722 0.807 0.863 0.904 0.943 0.976 1.050 1.062 1.084 1.091 1.181 1.204 1.313 1.320 1.324 1.345 1.371 1.373 1.393 1.476 1.600 1.615 1.675 1.680 1.708 1.812 1.825 1.843 1.855 1.969 1.976 1.983 2.028 2.046 2.053 2.070 2.086 2.188 2.265 2.318 2.366 2.429 2.492 2.569 2.752 2.795 2.798 2.907 3.030 3.042 3.068 3.710 4.198 4.353 4.489 4.700 5.196 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.778642 2 C -0.154759 3 O -0.647236 4 F -0.259388 5 F -0.260061 6 F -0.263444 7 H 0.180285 8 H 0.192732 9 H 0.433229 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.3310 Y 0.8162 Z 1.2232 Tot 1.9834 Quadrupole Moments (Debye-Ang) XX -34.9162 XY 1.0525 YY -30.2043 XZ -3.7329 YZ -0.6054 ZZ -31.7668 Octapole Moments (Debye-Ang^2) XXX -8.2876 XXY -0.3436 XYY -0.2052 YYY -6.4072 XXZ -9.0512 XYZ -0.6267 YYZ -1.1404 XZZ -9.8214 YZZ -7.4915 ZZZ -11.9444 Hexadecapole Moments (Debye-Ang^3) XXXX -132.0560 XXXY 1.3323 XXYY -38.8257 XYYY 1.2401 YYYY -109.2459 XXXZ -40.8795 XXYZ 0.8202 XYYZ -11.3838 YYYZ -2.7775 XXZZ -72.4505 XYZZ -0.3351 YYZZ -54.0508 XZZZ -49.6955 YZZZ -14.4354 ZZZZ -239.7400 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0132069 0.0026143 -0.0117289 -0.0062012 0.0078810 0.0109157 2 -0.0214481 -0.0016783 -0.0118986 0.0087592 -0.0056212 0.0145204 3 -0.0335671 -0.0060394 0.0100520 0.0117903 0.0133777 0.0021292 7 8 9 1 0.0022211 -0.0024014 0.0099065 2 0.0011547 0.0058139 0.0103981 3 0.0076056 0.0002536 -0.0056019 Max gradient component = 3.357E-02 RMS gradient = 1.121E-02 Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 880 surface tesserae and discard 866 interior tesserae Molecular Surface Area = 114.355 Angst**2 Computing fast CPCM-SWIG gradient. ---------- Cavitation Gradient ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 --------------------------------------- ---------- Dispersion and Repulsion Gradient ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 697 surface tesserae and discard 1049 interior tesserae Molecular Surface Area = 230.142 Angst**2 SAS surface has 697 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 876 surface tesserae and discard 870 interior tesserae Molecular Surface Area = 115.145 Angst**2 SAS surface has 876 tesserae. ------------------------------------------------------- Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 -0.0132879 -0.0223817 -0.0344478 2 0.0000886 0.0044887 -0.0048932 3 -0.0220979 -0.0165451 0.0139984 4 -0.0054662 0.0086004 0.0106950 5 0.0079054 -0.0049873 0.0140212 6 0.0108702 0.0148919 0.0036370 7 0.0066802 -0.0011850 0.0044724 8 -0.0031744 0.0026040 0.0015653 9 0.0184821 0.0145140 -0.0090482 ------------------------------------- Gradient time: CPU 4.40 s wall 4.42 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 C -0.245826 -0.351674 -0.019873 2 C 0.244003 0.376569 1.241371 3 O 0.862012 -0.527016 2.143243 4 F 0.776783 -0.909300 -0.666009 5 F -0.858739 0.511576 -0.827287 6 F -1.108290 -1.303001 0.339419 7 H -0.587975 0.878499 1.736246 8 H 0.963047 1.147195 0.961639 9 H 0.191283 -1.098089 2.489052 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.748922018 Attempting to Generate Delocalized Internal Coordinates Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004343 0.013215 0.049751 0.058682 0.087674 0.090419 0.114826 0.138683 0.160000 0.219997 0.250000 0.250000 0.250000 0.288261 0.347576 0.347638 0.427067 0.585152 0.587096 0.590407 0.591626 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00580382 Step Taken. Stepsize is 0.163022 Maximum Tolerance Cnvgd? Gradient 0.034406 0.000300 NO Displacement 0.099307 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.152244 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -0.244039 -0.335347 0.007028 2 C 0.241302 0.380904 1.261849 3 O 0.888909 -0.518868 2.141021 4 F 0.762102 -0.917226 -0.666843 5 F -0.854954 0.511303 -0.841063 6 F -1.124932 -1.311769 0.304360 7 H -0.615978 0.887627 1.719170 8 H 0.973779 1.133861 0.965615 9 H 0.210109 -1.105725 2.506663 ---------------------------------------------------- Nuclear Repulsion Energy = 272.9874992691 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.01 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 884 surface tesserae and discard 862 interior tesserae Molecular Surface Area = 114.862 Angst**2 Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.09E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7175981378 2.58E-03 2 -452.7610078588 1.31E-03 3 -452.7626097965 9.13E-04 4 -452.7632521890 2.14E-04 5 -452.7632873665 8.79E-05 6 -452.7632940633 2.20E-05 7 -452.7632945341 4.29E-06 8 -452.7632945452 2.37E-06 9 -452.7632945497 3.13E-07 10 -452.7632945494 6.81E-08 11 -452.7632945501 2.41E-08 ---------- Cavitation Energy ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 Total cavitation energy = 0.02043 (hartree) --------------------------------------- ---------- Dispersion and Repulsion Energy ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 696 surface tesserae and discard 1050 interior tesserae Molecular Surface Area = 231.153 Angst**2 SAS surface has 696 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 879 surface tesserae and discard 867 interior tesserae Molecular Surface Area = 115.641 Angst**2 SAS surface has 879 tesserae. Total dispersion energy = -0.01148 (hartree) Total repulsion energy = 0.002579 (hartree) ------------------------------------------------------- 12 -452.7632945499 8.50E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00982094 hartree = -6.16273400 kcal/mol G_cavitation = 0.02042969 hartree = 12.81982093 kcal/mol G_dispersion = -0.01147573 hartree = -7.20112680 kcal/mol G_repulsion = 0.00257898 hartree = 1.61833268 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.01153294 hartree = 7.23702681 kcal/mol Total = 0.00171199 hartree = 1.07429281 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76329455 Solute Internal Energy (H0) = -452.75347361 Total Free Energy (H0 + V/2 + non-elec) = -452.75176161 hartree = -284106.01842443 kcal/mol *********************************************************** SCF time: CPU 16.03 s wall 16.04 s SCF energy in the final basis set = -452.7517616135 Total energy in the final basis set = -452.7517616135 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.727 -24.726 -24.724 -19.162 -10.426 -10.251 -1.307 -1.219 -1.217 -1.036 -0.760 -0.662 -0.587 -0.586 -0.563 -0.505 -0.464 -0.458 -0.447 -0.423 -0.413 -0.401 -0.401 -0.351 -0.291 -- Virtual -- 0.078 0.132 0.141 0.151 0.214 0.223 0.242 0.263 0.478 0.515 0.526 0.545 0.584 0.673 0.718 0.801 0.853 0.900 0.944 0.976 1.053 1.064 1.078 1.092 1.164 1.200 1.317 1.323 1.328 1.356 1.378 1.379 1.389 1.466 1.590 1.603 1.671 1.677 1.710 1.822 1.830 1.849 1.860 1.948 1.966 1.993 2.030 2.045 2.050 2.072 2.081 2.181 2.273 2.310 2.344 2.407 2.469 2.530 2.745 2.756 2.805 2.898 3.008 3.033 3.063 3.701 4.187 4.306 4.481 4.642 5.234 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.776553 2 C -0.146490 3 O -0.638536 4 F -0.268705 5 F -0.268999 6 F -0.272805 7 H 0.185721 8 H 0.198274 9 H 0.434987 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.2285 Y 0.9334 Z 1.6148 Tot 2.2334 Quadrupole Moments (Debye-Ang) XX -35.0029 XY 0.9680 YY -30.2336 XZ -3.7229 YZ -0.6862 ZZ -31.5861 Octapole Moments (Debye-Ang^2) XXX -8.3129 XXY -0.1865 XYY -0.1333 YYY -6.4538 XXZ -9.0512 XYZ -0.7974 YYZ -1.0068 XZZ -9.5974 YZZ -7.7707 ZZZ -11.1831 Hexadecapole Moments (Debye-Ang^3) XXXX -134.3443 XXXY 1.0857 XXYY -39.1445 XYYY 0.8876 YYYY -110.2151 XXXZ -42.6017 XXYZ 0.6187 XYYZ -11.9035 YYYZ -3.4666 XXZZ -73.1711 XYZZ -0.7853 YYZZ -54.3364 XZZZ -50.8485 YZZZ -15.9498 ZZZZ -239.6105 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0019359 0.0019391 0.0117053 -0.0068239 0.0023766 0.0038680 2 -0.0007269 -0.0042684 0.0020498 0.0019901 -0.0058846 0.0028613 3 -0.0013930 0.0002319 -0.0018485 0.0027122 0.0006779 -0.0054209 7 8 9 1 -0.0049022 0.0015262 -0.0077533 2 0.0033921 0.0034532 -0.0028665 3 0.0030533 -0.0004901 0.0024772 Max gradient component = 1.171E-02 RMS gradient = 4.118E-03 Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 884 surface tesserae and discard 862 interior tesserae Molecular Surface Area = 114.862 Angst**2 Computing fast CPCM-SWIG gradient. ---------- Cavitation Gradient ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 --------------------------------------- ---------- Dispersion and Repulsion Gradient ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 696 surface tesserae and discard 1050 interior tesserae Molecular Surface Area = 231.153 Angst**2 SAS surface has 696 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 879 surface tesserae and discard 867 interior tesserae Molecular Surface Area = 115.641 Angst**2 SAS surface has 879 tesserae. ------------------------------------------------------- Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 -0.0019949 -0.0019046 -0.0026011 2 -0.0006603 0.0023062 0.0010262 3 0.0006831 -0.0028987 0.0025743 4 -0.0057880 0.0017556 0.0015635 5 0.0022849 -0.0048402 0.0014249 6 0.0037316 0.0032146 -0.0035301 7 0.0003222 0.0007598 -0.0000475 8 0.0002448 0.0000193 0.0009649 9 0.0011766 0.0015880 -0.0013751 ------------------------------------- Gradient time: CPU 4.37 s wall 4.37 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 C -0.244039 -0.335347 0.007028 2 C 0.241302 0.380904 1.261849 3 O 0.888909 -0.518868 2.141021 4 F 0.762102 -0.917226 -0.666843 5 F -0.854954 0.511303 -0.841063 6 F -1.124932 -1.311769 0.304360 7 H -0.615978 0.887627 1.719170 8 H 0.973779 1.133861 0.965615 9 H 0.210109 -1.105725 2.506663 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.751761614 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 20 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004344 0.013209 0.050733 0.058643 0.087675 0.090808 0.111544 0.139934 0.160499 0.219701 0.249505 0.273584 0.316883 0.347559 0.348438 0.423636 0.495744 0.588053 0.591067 0.599229 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00046288 Step Taken. Stepsize is 0.041793 Maximum Tolerance Cnvgd? Gradient 0.009476 0.000300 NO Displacement 0.018043 0.001200 NO Energy change -0.002840 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.062346 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -0.241111 -0.334583 0.008924 2 C 0.240710 0.377541 1.257328 3 O 0.886901 -0.519413 2.135176 4 F 0.774467 -0.916226 -0.663328 5 F -0.853909 0.526012 -0.832587 6 F -1.128344 -1.310319 0.317392 7 H -0.621977 0.879143 1.710800 8 H 0.970790 1.130110 0.953567 9 H 0.208771 -1.107507 2.510529 ---------------------------------------------------- Nuclear Repulsion Energy = 272.7261425293 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.01 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 883 surface tesserae and discard 863 interior tesserae Molecular Surface Area = 114.861 Angst**2 Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 447 shell pairs There are 4763 function pairs Smallest overlap matrix eigenvalue = 2.11E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7454324107 1.16E-03 2 -452.7617669334 1.06E-03 3 -452.7632061229 4.53E-04 4 -452.7634068694 2.03E-04 5 -452.7634789896 4.95E-05 6 -452.7634818911 1.87E-05 7 -452.7634822413 3.24E-06 8 -452.7634822486 1.79E-06 9 -452.7634822503 2.98E-07 10 -452.7634822502 6.13E-08 11 -452.7634822501 1.02E-08 ---------- Cavitation Energy ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 Total cavitation energy = 0.02043 (hartree) --------------------------------------- ---------- Dispersion and Repulsion Energy ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 698 surface tesserae and discard 1048 interior tesserae Molecular Surface Area = 231.174 Angst**2 SAS surface has 698 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 879 surface tesserae and discard 867 interior tesserae Molecular Surface Area = 115.642 Angst**2 SAS surface has 879 tesserae. Total dispersion energy = -0.01147 (hartree) Total repulsion energy = 0.002573 (hartree) ------------------------------------------------------- 12 -452.7634822501 6.22E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00978187 hartree = -6.13821718 kcal/mol G_cavitation = 0.02043147 hartree = 12.82093975 kcal/mol G_dispersion = -0.01146557 hartree = -7.19475611 kcal/mol G_repulsion = 0.00257291 hartree = 1.61452596 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.01153881 hartree = 7.24070960 kcal/mol Total = 0.00175693 hartree = 1.10249242 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76348225 Solute Internal Energy (H0) = -452.75370038 Total Free Energy (H0 + V/2 + non-elec) = -452.75194344 hartree = -284106.13252529 kcal/mol *********************************************************** SCF time: CPU 15.99 s wall 16.18 s SCF energy in the final basis set = -452.7519434448 Total energy in the final basis set = -452.7519434448 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.727 -24.725 -19.162 -10.427 -10.250 -1.303 -1.218 -1.216 -1.036 -0.761 -0.661 -0.587 -0.585 -0.562 -0.504 -0.464 -0.458 -0.447 -0.423 -0.413 -0.402 -0.401 -0.350 -0.291 -- Virtual -- 0.078 0.131 0.141 0.150 0.211 0.212 0.244 0.263 0.480 0.517 0.526 0.546 0.583 0.671 0.719 0.800 0.853 0.899 0.944 0.976 1.053 1.064 1.078 1.091 1.167 1.201 1.316 1.323 1.329 1.354 1.376 1.378 1.392 1.468 1.592 1.606 1.675 1.681 1.714 1.821 1.831 1.847 1.860 1.957 1.961 1.982 2.025 2.034 2.045 2.058 2.079 2.178 2.269 2.312 2.342 2.408 2.471 2.532 2.744 2.755 2.797 2.900 3.005 3.026 3.060 3.703 4.193 4.300 4.484 4.640 5.193 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.783482 2 C -0.144060 3 O -0.638674 4 F -0.271152 5 F -0.271538 6 F -0.275759 7 H 0.184995 8 H 0.197584 9 H 0.435123 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.2273 Y 0.9051 Z 1.6080 Tot 2.2161 Quadrupole Moments (Debye-Ang) XX -35.0148 XY 0.9709 YY -30.2934 XZ -3.6973 YZ -0.7240 ZZ -31.5095 Octapole Moments (Debye-Ang^2) XXX -8.2348 XXY -0.1538 XYY -0.1283 YYY -6.4499 XXZ -8.9629 XYZ -0.8178 YYZ -1.0003 XZZ -9.5179 YZZ -7.8354 ZZZ -10.7949 Hexadecapole Moments (Debye-Ang^3) XXXX -134.8760 XXXY 1.3291 XXYY -39.3357 XYYY 1.1285 YYYY -110.6945 XXXZ -41.8557 XXYZ 0.7977 XYYZ -11.7039 YYYZ -3.0194 XXZZ -72.8097 XYZZ -0.6775 YYZZ -54.1058 XZZZ -49.8679 YZZZ -15.4982 ZZZZ -236.8956 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0004113 0.0023023 0.0123362 0.0001413 -0.0000338 -0.0001389 2 0.0009109 -0.0058709 0.0052354 0.0002259 -0.0001892 -0.0002958 3 0.0009111 -0.0009268 -0.0051930 0.0013935 -0.0005783 -0.0011366 7 8 9 1 -0.0055945 0.0014457 -0.0100470 2 0.0025507 0.0029851 -0.0055521 3 0.0027456 -0.0017281 0.0045126 Max gradient component = 1.234E-02 RMS gradient = 4.147E-03 Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 883 surface tesserae and discard 863 interior tesserae Molecular Surface Area = 114.861 Angst**2 Computing fast CPCM-SWIG gradient. ---------- Cavitation Gradient ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 --------------------------------------- ---------- Dispersion and Repulsion Gradient ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 698 surface tesserae and discard 1048 interior tesserae Molecular Surface Area = 231.174 Angst**2 SAS surface has 698 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 879 surface tesserae and discard 867 interior tesserae Molecular Surface Area = 115.642 Angst**2 SAS surface has 879 tesserae. ------------------------------------------------------- Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 -0.0004659 -0.0003089 -0.0003502 2 -0.0002951 0.0005444 -0.0001792 3 0.0013666 0.0002670 -0.0006378 4 0.0011660 0.0000259 0.0002785 5 -0.0001313 0.0008295 0.0001326 6 -0.0003017 0.0000313 0.0007561 7 -0.0003703 0.0000462 -0.0003138 8 0.0001884 -0.0003631 -0.0002398 9 -0.0011568 -0.0010724 0.0005536 ------------------------------------- Gradient time: CPU 4.48 s wall 4.48 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 C -0.241111 -0.334583 0.008924 2 C 0.240710 0.377541 1.257328 3 O 0.886901 -0.519413 2.135176 4 F 0.774467 -0.916226 -0.663328 5 F -0.853909 0.526012 -0.832587 6 F -1.128344 -1.310319 0.317392 7 H -0.621977 0.879143 1.710800 8 H 0.970790 1.130110 0.953567 9 H 0.208771 -1.107507 2.510529 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.751943445 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004340 0.013143 0.050508 0.058804 0.087674 0.090484 0.115982 0.139839 0.159967 0.216623 0.247774 0.250098 0.273867 0.347449 0.347697 0.368114 0.416074 0.531575 0.588135 0.590037 0.593028 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00003383 Step Taken. Stepsize is 0.015139 Maximum Tolerance Cnvgd? Gradient 0.001752 0.000300 NO Displacement 0.007351 0.001200 NO Energy change -0.000182 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.023417 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -0.240825 -0.335061 0.007507 2 C 0.241598 0.376393 1.257721 3 O 0.887259 -0.517887 2.137659 4 F 0.770920 -0.918465 -0.668054 5 F -0.852765 0.525284 -0.834345 6 F -1.129352 -1.310446 0.312224 7 H -0.620029 0.876505 1.714085 8 H 0.969668 1.131974 0.956404 9 H 0.209824 -1.103536 2.514601 ---------------------------------------------------- Nuclear Repulsion Energy = 272.6586523821 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.01 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 883 surface tesserae and discard 863 interior tesserae Molecular Surface Area = 114.915 Angst**2 Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.11E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7543846290 7.46E-04 2 -452.7618925767 1.01E-03 3 -452.7631592769 4.22E-04 4 -452.7633180302 2.95E-04 5 -452.7634540434 1.57E-04 6 -452.7635069548 2.89E-05 7 -452.7635083932 5.26E-06 8 -452.7635084310 1.68E-06 9 -452.7635084332 3.20E-07 10 -452.7635084330 6.75E-08 11 -452.7635084327 1.43E-08 ---------- Cavitation Energy ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 Total cavitation energy = 0.02044 (hartree) --------------------------------------- ---------- Dispersion and Repulsion Energy ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 699 surface tesserae and discard 1047 interior tesserae Molecular Surface Area = 231.247 Angst**2 SAS surface has 699 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 880 surface tesserae and discard 866 interior tesserae Molecular Surface Area = 115.696 Angst**2 SAS surface has 880 tesserae. Total dispersion energy = -0.01147 (hartree) Total repulsion energy = 0.002574 (hartree) ------------------------------------------------------- 12 -452.7635084327 8.37E-09 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00981353 hartree = -6.15808398 kcal/mol G_cavitation = 0.02044115 hartree = 12.82701242 kcal/mol G_dispersion = -0.01146741 hartree = -7.19590617 kcal/mol G_repulsion = 0.00257399 hartree = 1.61520357 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.01154773 hartree = 7.24630982 kcal/mol Total = 0.00173420 hartree = 1.08822584 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76350843 Solute Internal Energy (H0) = -452.75369490 Total Free Energy (H0 + V/2 + non-elec) = -452.75196070 hartree = -284106.14335490 kcal/mol *********************************************************** SCF time: CPU 16.00 s wall 16.01 s SCF energy in the final basis set = -452.7519607029 Total energy in the final basis set = -452.7519607029 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.727 -24.725 -19.162 -10.427 -10.250 -1.303 -1.218 -1.216 -1.036 -0.761 -0.661 -0.587 -0.585 -0.562 -0.505 -0.464 -0.458 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.078 0.131 0.141 0.150 0.212 0.213 0.244 0.263 0.480 0.517 0.526 0.546 0.583 0.672 0.719 0.800 0.853 0.900 0.944 0.976 1.053 1.064 1.078 1.092 1.166 1.201 1.316 1.323 1.328 1.355 1.377 1.378 1.390 1.467 1.592 1.605 1.674 1.680 1.713 1.821 1.831 1.848 1.860 1.955 1.962 1.984 2.026 2.037 2.048 2.061 2.079 2.178 2.270 2.311 2.340 2.408 2.470 2.532 2.744 2.754 2.798 2.900 3.004 3.027 3.060 3.703 4.191 4.300 4.483 4.633 5.199 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782464 2 C -0.144448 3 O -0.638325 4 F -0.270877 5 F -0.271443 6 F -0.275716 7 H 0.185232 8 H 0.197763 9 H 0.435349 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.2194 Y 0.9117 Z 1.6273 Tot 2.2285 Quadrupole Moments (Debye-Ang) XX -35.0195 XY 0.9692 YY -30.3010 XZ -3.7030 YZ -0.7176 ZZ -31.4824 Octapole Moments (Debye-Ang^2) XXX -8.2569 XXY -0.1620 XYY -0.1228 YYY -6.4331 XXZ -8.9946 XYZ -0.8166 YYZ -1.0144 XZZ -9.5457 YZZ -7.8294 ZZZ -10.7251 Hexadecapole Moments (Debye-Ang^3) XXXX -134.7737 XXXY 1.2437 XXYY -39.3096 XYYY 1.0751 YYYY -110.6349 XXXZ -42.0399 XXYZ 0.7288 XYYZ -11.7455 YYYZ -3.1560 XXZZ -72.9858 XYZZ -0.7246 YYZZ -54.2594 XZZZ -50.0899 YZZZ -15.7308 ZZZZ -237.4649 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000655 0.0025727 0.0111799 -0.0008652 0.0001240 0.0000874 2 0.0012288 -0.0061825 0.0050758 0.0001405 -0.0009979 -0.0002080 3 0.0012664 -0.0010232 -0.0045153 0.0010268 -0.0007283 -0.0019382 7 8 9 1 -0.0051340 0.0013632 -0.0092625 2 0.0024451 0.0032677 -0.0047695 3 0.0032697 -0.0014256 0.0040678 Max gradient component = 1.118E-02 RMS gradient = 3.897E-03 Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 883 surface tesserae and discard 863 interior tesserae Molecular Surface Area = 114.915 Angst**2 Computing fast CPCM-SWIG gradient. ---------- Cavitation Gradient ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 --------------------------------------- ---------- Dispersion and Repulsion Gradient ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 699 surface tesserae and discard 1047 interior tesserae Molecular Surface Area = 231.247 Angst**2 SAS surface has 699 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 880 surface tesserae and discard 866 interior tesserae Molecular Surface Area = 115.696 Angst**2 SAS surface has 880 tesserae. ------------------------------------------------------- Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 -0.0001226 0.0000201 0.0000086 2 -0.0000395 0.0002865 -0.0001866 3 0.0001779 0.0000814 0.0000619 4 0.0001693 -0.0000722 -0.0000946 5 0.0000260 0.0000369 -0.0000194 6 -0.0000838 0.0001137 -0.0000409 7 0.0000875 -0.0000616 0.0001467 8 0.0001021 -0.0001179 0.0000487 9 -0.0003169 -0.0002870 0.0000755 ------------------------------------- Gradient time: CPU 4.43 s wall 4.43 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 C -0.240825 -0.335061 0.007507 2 C 0.241598 0.376393 1.257721 3 O 0.887259 -0.517887 2.137659 4 F 0.770920 -0.918465 -0.668054 5 F -0.852765 0.525284 -0.834345 6 F -1.129352 -1.310446 0.312224 7 H -0.620029 0.876505 1.714085 8 H 0.969668 1.131974 0.956404 9 H 0.209824 -1.103536 2.514601 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.751960703 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004318 0.012877 0.051533 0.057449 0.087663 0.090602 0.120001 0.143382 0.160016 0.215035 0.245165 0.250431 0.274326 0.347462 0.347996 0.380603 0.419768 0.500093 0.576702 0.590123 0.592742 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000139 Step Taken. Stepsize is 0.006396 Maximum Tolerance Cnvgd? Gradient 0.000260 0.000300 YES Displacement 0.004665 0.001200 NO Energy change -0.000017 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Time for inverse iteration: 0.00 s (wall) 0.00 s (cpu) Displacement from previous Coordinates is: 0.006270 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -0.240876 -0.335093 0.007439 2 C 0.241436 0.375665 1.257888 3 O 0.887896 -0.518176 2.137345 4 F 0.770396 -0.918896 -0.668081 5 F -0.851748 0.526201 -0.834201 6 F -1.129958 -1.310244 0.311304 7 H -0.620549 0.875890 1.713485 8 H 0.968797 1.131954 0.956507 9 H 0.210904 -1.102544 2.516114 ---------------------------------------------------- Nuclear Repulsion Energy = 272.6691707816 hartrees There are 25 alpha and 25 beta electrons OptMan time: 0.01 s (CPU) 0.01 s (wall) Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 884 surface tesserae and discard 862 interior tesserae Molecular Surface Area = 114.916 Angst**2 Requested basis set is 6-31G(d) There are 30 shells and 96 basis functions A cutoff of 1.0D-11 yielded 445 shell pairs There are 4755 function pairs Smallest overlap matrix eigenvalue = 2.11E-03 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) Reading MOs from coefficient file MO2Den in GuessMan.C (2nd instance) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -452.7540763360 7.23E-04 2 -452.7618774773 1.01E-03 3 -452.7631476617 4.27E-04 4 -452.7633037467 3.08E-04 5 -452.7633993581 2.25E-04 6 -452.7634731987 1.30E-04 7 -452.7635062835 3.79E-05 8 -452.7635093317 5.72E-06 9 -452.7635094000 6.92E-07 10 -452.7635094014 1.37E-07 11 -452.7635094015 2.94E-08 12 -452.7635094013 1.14E-08 ---------- Cavitation Energy ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 Total cavitation energy = 0.02044 (hartree) --------------------------------------- ---------- Dispersion and Repulsion Energy ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 699 surface tesserae and discard 1047 interior tesserae Molecular Surface Area = 231.248 Angst**2 SAS surface has 699 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 881 surface tesserae and discard 865 interior tesserae Molecular Surface Area = 115.696 Angst**2 SAS surface has 881 tesserae. Total dispersion energy = -0.01147 (hartree) Total repulsion energy = 0.002574 (hartree) ------------------------------------------------------- 13 -452.7635094013 7.57E-10 Convergence criterion met --------------------------------------- ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.00981851 hartree = -6.16120736 kcal/mol G_cavitation = 0.02044148 hartree = 12.82722525 kcal/mol G_dispersion = -0.01146750 hartree = -7.19596411 kcal/mol G_repulsion = 0.00257389 hartree = 1.61514070 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.01154788 hartree = 7.24640184 kcal/mol Total = 0.00172937 hartree = 1.08519447 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -452.76350940 Solute Internal Energy (H0) = -452.75369089 Total Free Energy (H0 + V/2 + non-elec) = -452.75196152 hartree = -284106.14387065 kcal/mol *********************************************************** SCF time: CPU 17.29 s wall 17.30 s SCF energy in the final basis set = -452.7519615248 Total energy in the final basis set = -452.7519615248 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.726 -24.725 -19.162 -10.427 -10.250 -1.303 -1.218 -1.216 -1.036 -0.761 -0.661 -0.587 -0.585 -0.562 -0.505 -0.464 -0.458 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.078 0.131 0.141 0.150 0.212 0.213 0.244 0.263 0.480 0.517 0.526 0.546 0.583 0.671 0.719 0.800 0.853 0.900 0.944 0.975 1.053 1.065 1.078 1.092 1.166 1.201 1.316 1.323 1.328 1.355 1.377 1.378 1.390 1.467 1.592 1.605 1.674 1.680 1.713 1.821 1.831 1.848 1.860 1.955 1.962 1.984 2.026 2.037 2.047 2.061 2.079 2.178 2.270 2.312 2.340 2.409 2.470 2.532 2.744 2.754 2.798 2.900 3.004 3.027 3.060 3.703 4.191 4.301 4.483 4.633 5.199 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782420 2 C -0.144609 3 O -0.638155 4 F -0.270783 5 F -0.271475 6 F -0.275747 7 H 0.185226 8 H 0.197681 9 H 0.435443 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.2191 Y 0.9120 Z 1.6331 Tot 2.2327 Quadrupole Moments (Debye-Ang) XX -35.0221 XY 0.9658 YY -30.3072 XZ -3.7005 YZ -0.7174 ZZ -31.4615 Octapole Moments (Debye-Ang^2) XXX -8.2603 XXY -0.1620 XYY -0.1248 YYY -6.4284 XXZ -8.9996 XYZ -0.8191 YYZ -1.0192 XZZ -9.5343 YZZ -7.8330 ZZZ -10.6627 Hexadecapole Moments (Debye-Ang^3) XXXX -134.7868 XXXY 1.2439 XXYY -39.3167 XYYY 1.0794 YYYY -110.6488 XXXZ -42.0667 XXYZ 0.7283 XYYZ -11.7525 YYYZ -3.1417 XXZZ -72.9848 XYZZ -0.7297 YYZZ -54.2687 XZZZ -50.0723 YZZZ -15.7440 ZZZZ -237.2508 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000308 0.0025580 0.0110367 -0.0010415 0.0001978 0.0001613 2 0.0013102 -0.0064376 0.0048902 0.0001905 -0.0010026 -0.0002420 3 0.0012722 -0.0008798 -0.0044931 0.0011053 -0.0007175 -0.0019524 7 8 9 1 -0.0051590 0.0013275 -0.0090499 2 0.0025267 0.0032967 -0.0045321 3 0.0031246 -0.0014190 0.0039596 Max gradient component = 1.104E-02 RMS gradient = 3.855E-03 Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 884 surface tesserae and discard 862 interior tesserae Molecular Surface Area = 114.916 Angst**2 Computing fast CPCM-SWIG gradient. ---------- Cavitation Gradient ---------- -- Solvent Conditions -- Radius (Angs) = 1.35 Temperature (K) = 298.1 Number Density (#/Angs**3) = 0.03333 Reduced Number Density, y = 0.3435 Pressure (bars) = 1 --------------------------------------- ---------- Dispersion and Repulsion Gradient ---------- OPLSAA force field loaded. Reading atomic types. Reading user defined solvent from $pcm_solvent section. -- Parameters -- Using force field defined radii for 2 unique solvent atoms Number of solute atoms = 9 Number Density (#/Angs**3) = 0.03333 Retessellate... Constructing a Solvent Accessible Surface with probe radius of 1.30000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 699 surface tesserae and discard 1047 interior tesserae Molecular Surface Area = 231.248 Angst**2 SAS surface has 699 tesserae. Retessellate... Constructing a Solvent Accessible Surface with probe radius of 0.01000 Ang. ...retessellating... Discretize the solute cavity surface with Lebedev spheres Using 194 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Serial switch compute. Remove points where switching function is < 1.0e-08 Keep 881 surface tesserae and discard 865 interior tesserae Molecular Surface Area = 115.696 Angst**2 SAS surface has 881 tesserae. ------------------------------------------------------- Updating gradient with PCM contributions... -- total gradient after adding PCM contribution -- Atom X Y Z ------------------------------------- 1 -0.0000877 0.0001011 0.0000139 2 -0.0000599 0.0000389 -0.0000427 3 0.0000179 -0.0000993 0.0001146 4 -0.0000035 -0.0000265 -0.0000203 5 0.0000986 0.0000348 -0.0000107 6 -0.0000160 0.0000768 -0.0000574 7 0.0000671 0.0000136 0.0000067 8 0.0000737 -0.0000875 0.0000511 9 -0.0000903 -0.0000519 -0.0000552 ------------------------------------- Gradient time: CPU 4.36 s wall 4.36 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 9 51 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 C -0.240876 -0.335093 0.007439 2 C 0.241436 0.375665 1.257888 3 O 0.887896 -0.518176 2.137345 4 F 0.770396 -0.918896 -0.668081 5 F -0.851748 0.526201 -0.834201 6 F -1.129958 -1.310244 0.311304 7 H -0.620549 0.875890 1.713485 8 H 0.968797 1.131954 0.956507 9 H 0.210904 -1.102544 2.516114 Point Group: c1 Number of degrees of freedom: 21 Energy is -452.751961525 Hessian Updated using BFGS Update Time for delocalized internals: 0.00 s (wall) 0.00 s (cpu) 21 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.004192 0.009982 0.052224 0.057122 0.087573 0.094016 0.119272 0.145553 0.162586 0.215982 0.239549 0.250428 0.275973 0.346822 0.347828 0.379793 0.405186 0.529955 0.577766 0.589986 0.595247 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.004785 Maximum Tolerance Cnvgd? Gradient 0.000095 0.000300 YES Displacement 0.003794 0.001200 NO Energy change -0.000001 0.000001 YES Distance Matrix (Angstroms) C ( 1) C ( 2) O ( 3) F ( 4) F ( 5) F ( 6) C ( 2) 1.517045 O ( 3) 2.417467 1.410782 F ( 4) 1.349008 2.380135 2.836335 F ( 5) 1.350315 2.365280 3.598217 2.178819 F ( 6) 1.354148 2.370449 2.834348 2.173405 2.182226 H ( 7) 2.126317 1.095815 2.097256 3.290568 2.581945 2.646657 H ( 8) 2.125151 1.091723 2.030727 2.623858 2.624492 3.284112 H ( 9) 2.662054 1.941433 0.971220 3.238186 3.873841 2.588868 H ( 7) H ( 8) H ( 8) 1.778934 H ( 9) 2.291228 2.828383 Final energy is -452.751961524811 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** OptMan time: 0.00 s (CPU) 0.00 s (wall) Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -24.728 -24.726 -24.725 -19.162 -10.427 -10.250 -1.303 -1.218 -1.216 -1.036 -0.761 -0.661 -0.587 -0.585 -0.562 -0.505 -0.464 -0.458 -0.447 -0.423 -0.413 -0.401 -0.401 -0.350 -0.291 -- Virtual -- 0.078 0.131 0.141 0.150 0.212 0.213 0.244 0.263 0.480 0.517 0.526 0.546 0.583 0.671 0.719 0.800 0.853 0.900 0.944 0.975 1.053 1.065 1.078 1.092 1.166 1.201 1.316 1.323 1.328 1.355 1.377 1.378 1.390 1.467 1.592 1.605 1.674 1.680 1.713 1.821 1.831 1.848 1.860 1.955 1.962 1.984 2.026 2.037 2.047 2.061 2.079 2.178 2.270 2.312 2.340 2.409 2.470 2.532 2.744 2.754 2.798 2.900 3.004 3.027 3.060 3.703 4.191 4.301 4.483 4.633 5.199 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.782420 2 C -0.144609 3 O -0.638155 4 F -0.270783 5 F -0.271475 6 F -0.275747 7 H 0.185226 8 H 0.197681 9 H 0.435443 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -1.2191 Y 0.9120 Z 1.6331 Tot 2.2327 Quadrupole Moments (Debye-Ang) XX -35.0221 XY 0.9658 YY -30.3072 XZ -3.7005 YZ -0.7174 ZZ -31.4615 Octapole Moments (Debye-Ang^2) XXX -8.2603 XXY -0.1620 XYY -0.1248 YYY -6.4284 XXZ -8.9996 XYZ -0.8191 YYZ -1.0192 XZZ -9.5343 YZZ -7.8330 ZZZ -10.6627 Hexadecapole Moments (Debye-Ang^3) XXXX -134.7868 XXXY 1.2439 XXYY -39.3167 XYYY 1.0794 YYYY -110.6488 XXXZ -42.0667 XXYZ 0.7283 XYYZ -11.7525 YYYZ -3.1417 XXZZ -72.9848 XYZZ -0.7297 YYZZ -54.2687 XZZZ -50.0723 YZZZ -15.7440 ZZZZ -237.2508 ----------------------------------------------------------------- Total job time: 104.25s(wall), 103.83s(cpu) Mon Mar 14 15:54:03 2011 ************************************************************* * * * Thank you very much for using Q-Chem. 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