!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Jun 15 10:37:06 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file bithio-scan.inp... * Info * @jobs * Info * task: optimize * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * @end * Info * @optimize * Info * constraints: * Info * scan dihedral 1 3 4 2 180 0 9 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.619800000000 -1.380800000000 0.366300000000 S -1.619800000000 1.380700000000 0.366300000000 C 0.709200000000 0.018100000000 -0.016300000000 C -0.709200000000 -0.018100000000 -0.016300000000 C 1.515600000000 1.098300000000 -0.300100000000 C -1.515700000000 -1.098200000000 -0.300100000000 C 2.899400000000 0.773100000000 -0.202400000000 C -2.899400000000 -0.773100000000 -0.202400000000 C 3.097800000000 -0.543000000000 0.152500000000 C -3.097800000000 0.543000000000 0.152500000000 H 1.155300000000 2.081800000000 -0.575400000000 H -1.155300000000 -2.081800000000 -0.575300000000 H 3.708300000000 1.468500000000 -0.385100000000 H -3.708300000000 -1.468500000000 -0.385100000000 H 4.040000000000 -1.052800000000 0.295900000000 H -4.040100000000 1.052900000000 0.295900000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 16 Number of alpha electrons : 43 Number of beta electrons : 43 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs S (4S,3P,1D) (10S,7P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 178 Primitive Basis Functions : 306 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 637.4306554720 a.u. * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 240889 points generated in 0.14 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -1100.742705995395 a.u. Time: 0.65 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.346215865131 0.0000000000 0.48887839 0.02576548 0.00000000 2 -1104.355179745200 -0.0089638801 0.42236749 0.01996072 0.46593993 3 -1104.378709420833 -0.0235296756 0.10367210 0.00516924 0.22834078 4 -1104.379963666647 -0.0012542458 0.03481195 0.00239393 0.05707375 5 -1104.380104330585 -0.0001406639 0.01314144 0.00088203 0.01911273 6 -1104.380129307572 -0.0000249770 0.00155957 0.00005538 0.00698430 7 -1104.380129663663 -0.0000003561 0.00061683 0.00002920 0.00133127 8 -1104.380129711715 -0.0000000481 0.00018101 0.00000956 0.00031150 9 -1104.380129716018 -0.0000000043 0.00006422 0.00000280 0.00010097 10 -1104.380129716577 -0.0000000006 0.00002005 0.00000090 0.00003525 11 -1104.380129716635 -0.0000000001 0.00000430 0.00000018 0.00001207 12 -1104.380129716638 -0.0000000000 0.00000114 0.00000005 0.00000441 13 -1104.380129716639 -0.0000000000 0.00000023 0.00000001 0.00000103 * Info * Checkpoint written to file: bithio-scan_scf.h5 * Info * SCF results written to file: bithio-scan.h5 *** SCF converged in 13 iterations. Time: 7.01 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3801297166 a.u. Electronic Energy : -1741.8107851886 a.u. Nuclear Repulsion Energy : 637.4306554720 a.u. ------------------------------------ Gradient Norm : 0.0000002260 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 39: -------------------------- Occupation: 2.000 Energy: -0.34592 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.29) ( 3 C 1p-1: 0.16) ( 4 C 1p-1: -0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27573 a.u. ( 3 C 1p0 : -0.24) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.17) ( 8 C 1p0 : 0.17) ( 9 C 1p0 : 0.25) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26005 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : 0.24) ( 2 S 3p0 : 0.33) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25648 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.34) ( 5 C 1p0 : 0.21) ( 6 C 1p0 : 0.21) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20944 a.u. ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04554 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.25) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.25) ( 9 C 1p0 : 0.25) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00766 a.u. ( 1 S 3p0 : 0.33) ( 2 S 3p0 : -0.33) ( 3 C 3s : -0.16) ( 3 C 1p0 : -0.21) ( 3 C 2p-1: -0.16) ( 3 C 2p0 : -0.27) ( 4 C 3s : 0.16) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.35) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.35) ( 9 C 1p0 : -0.25) ( 9 C 2p-1: -0.16) ( 9 C 2p0 : -0.36) ( 10 C 1p0 : 0.25) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.36) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03486 a.u. ( 1 S 3p+1: -0.55) ( 2 S 3p+1: 0.55) ( 3 C 3s : -0.63) ( 3 C 2p+1: -0.24) ( 4 C 3s : -0.62) ( 4 C 2p+1: 0.24) ( 5 C 2p+1: -0.23) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : 0.31) ( 6 C 1p0 : 0.15) ( 6 C 2p+1: 0.23) ( 6 C 2p-1: 0.17) ( 6 C 2p0 : 0.31) ( 7 C 1p0 : -0.20) ( 7 C 2p0 : -0.35) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.35) ( 9 C 3s : 0.54) ( 9 C 2p+1: -0.15) ( 9 C 2p0 : 0.24) ( 10 C 3s : 0.54) ( 10 C 2p+1: 0.15) ( 10 C 2p0 : 0.24) ( 12 H 2s : 0.15) ( 15 H 2s : -0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03758 a.u. ( 1 S 4s : -0.17) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.17) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.66) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.60) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.60) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 2p0 : 0.22) ( 6 C 3s : 0.15) ( 6 C 2p0 : -0.22) ( 7 C 3s : 0.23) ( 7 C 2p-1: -0.19) ( 8 C 3s : -0.23) ( 8 C 2p-1: -0.19) ( 9 C 3s : -0.63) ( 10 C 3s : 0.64) ( 11 H 2s : 0.38) ( 12 H 2s : -0.38) ( 15 H 2s : 0.21) ( 16 H 2s : -0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05862 a.u. ( 1 S 3p+1: 0.46) ( 2 S 3p+1: -0.46) ( 3 C 3s : 0.25) ( 3 C 2p-1: -0.25) ( 4 C 3s : 0.25) ( 4 C 2p-1: 0.25) ( 5 C 1p0 : 0.21) ( 5 C 2p-1: 0.17) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.21) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.22) ( 7 C 2p-1: -0.16) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.22) ( 8 C 2p-1: 0.16) ( 8 C 2p0 : -0.37) ( 9 C 3s : -0.47) ( 9 C 2p-1: 0.21) ( 9 C 2p0 : 0.21) ( 10 C 3s : -0.47) ( 10 C 2p-1: -0.21) ( 10 C 2p0 : 0.21) ( 15 H 2s : 0.25) ( 16 H 2s : 0.25) Ground State Dipole Moment ---------------------------- X : -0.000009 a.u. -0.000022 Debye Y : 0.000030 a.u. 0.000077 Debye Z : -0.070795 a.u. -0.179942 Debye Total : 0.070795 a.u. 0.179942 Debye Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : Yes Max. Number of Steps : 300 Transition State : No IRC : No Hessian : never * Info * Using geomeTRIC for geometry optimization. L.-P. Wang and C.C. Song, J. Chem. Phys. 2016, 144, 214108 * Info * Reading molecular geometry from checkpoint file... Optimization Step 0 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.619800000000 -1.380800000000 0.366300000000 S -1.619800000000 1.380700000000 0.366300000000 C 0.709200000000 0.018100000000 -0.016300000000 C -0.709200000000 -0.018100000000 -0.016300000000 C 1.515600000000 1.098300000000 -0.300100000000 C -1.515700000000 -1.098200000000 -0.300100000000 C 2.899400000000 0.773100000000 -0.202400000000 C -2.899400000000 -0.773100000000 -0.202400000000 C 3.097800000000 -0.543000000000 0.152500000000 C -3.097800000000 0.543000000000 0.152500000000 H 1.155300000000 2.081800000000 -0.575400000000 H -1.155300000000 -2.081800000000 -0.575300000000 H 3.708300000000 1.468500000000 -0.385100000000 H -3.708300000000 -1.468500000000 -0.385100000000 H 4.040000000000 -1.052800000000 0.295900000000 H -4.040100000000 1.052900000000 0.295900000000 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.004918602409 0.012996535125 -0.004427135090 S 0.004921035780 -0.013063482940 -0.004442963171 C -0.007604413390 -0.013660334052 0.004314892019 C 0.007605170063 0.013661186573 0.004314924327 C -0.014759668365 0.002415614310 -0.002346784496 C 0.014648403856 -0.002270933303 -0.002318432896 C 0.004589547348 0.007563771706 -0.002776790290 C -0.004520464258 -0.007578890789 -0.002776920117 C -0.006426679668 -0.008010032000 0.003109131983 C 0.006524293967 0.007958104698 0.003094274954 H 0.004298483622 -0.003773269336 0.001569855942 H -0.004268709921 0.003713697130 0.001558276801 H -0.004439578199 -0.004043454774 0.001073647532 H 0.004437226515 0.004044558009 0.001074028445 H -0.005178297603 0.003119365379 -0.000520898573 H 0.005092179976 -0.003072461176 -0.000508966908 *** Time spent in gradient calculation: 5.56 sec *** * Info * Energy : -1104.3801297166 a.u. * Info * Gradient : 1.125389e-02 a.u. (RMS) * Info * 1.621990e-02 a.u. (Max) * Info * Time : 6.26 sec Optimization Step 1 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.623236081880 -1.406861552153 0.270504995854 S -1.623236812747 1.406759761857 0.270510702578 C 0.708272449124 0.022966784263 0.051155823874 C -0.708271529681 -0.022966010993 0.051156084001 C 1.506512354616 1.113525093683 -0.213760292208 C -1.506612829054 -1.113421300772 -0.213766834272 C 2.891403181493 0.779568848220 -0.189706491844 C -2.891402176795 -0.779571104960 -0.189702284282 C 3.096107342348 -0.558164596439 0.068050563247 C -3.096106833576 0.558161757709 0.068052766454 H 1.140287912787 2.110747778743 -0.423024749468 H -1.140288291870 -2.110740506686 -0.422922224578 H 3.695914416670 1.482017872984 -0.362935553589 H -3.695912377695 -1.482021751276 -0.362929819585 H 4.040031273011 -1.079814296567 0.135109522720 H -4.040134211796 1.079913204438 0.135100834626 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.005816262026 0.013159711303 -0.006235440774 S 0.005819589730 -0.013229579945 -0.006246408735 C -0.006773884471 -0.011662232358 0.007208248690 C 0.006773998098 0.011662763706 0.007207338340 C -0.015731598344 0.002042768803 -0.004173697309 C 0.015616686106 -0.001891003201 -0.004156895211 C 0.004620580441 0.008120544879 -0.001884559186 C -0.004549888721 -0.008135872083 -0.001881128248 C -0.006762192263 -0.008559759406 0.003794938870 C 0.006863749181 0.008504060029 0.003787326727 H 0.004177822846 -0.004143916158 0.000820316479 H -0.004146923861 0.004081910821 0.000812590247 H -0.004550652942 -0.004250234665 0.000815230528 H 0.004548188560 0.004251338314 0.000815464615 H -0.005317258750 0.003215604713 -0.000347001177 H 0.005228000452 -0.003166116186 -0.000341792928 *** Time spent in gradient calculation: 5.61 sec *** * Info * Energy : -1104.3793114383 a.u. * Info * Gradient : 1.164219e-02 a.u. (RMS) * Info * 1.640353e-02 a.u. (Max) * Info * Time : 12.10 sec Optimization Step 2 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.700472651569 -1.421491102736 0.207674316658 S -1.700363889393 1.421434367446 0.207686106753 C 0.728702434165 0.013552697478 0.086170764305 C -0.728752966062 -0.013696938269 0.086166522896 C 1.556418082560 1.099283489990 -0.146376338975 C -1.556525310721 -1.099404087999 -0.146407177247 C 2.945166089911 0.776958401319 -0.177427142796 C -2.945193523022 -0.776874698619 -0.177435845336 C 3.184792560545 -0.564688488326 -0.000400559433 C -3.184738216779 0.564803462621 -0.000399032495 H 1.179513500203 2.109772171164 -0.303514147749 H -1.179668019142 -2.109939278167 -0.303448202215 H 3.739292047632 1.505957538346 -0.340425673667 H -3.739406583812 -1.505774532277 -0.340444925223 H 4.140383601318 -1.086274614412 0.010031135196 H -4.140287820084 1.086482830370 0.010012686149 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.001229619287 0.012911096598 -0.005148119049 S -0.001238390588 -0.012915302777 -0.005148860210 C -0.002353343271 -0.010036071745 0.007384923249 C 0.002335406887 0.010046284788 0.007387257512 C -0.003318293803 -0.003649026857 -0.003211492813 C 0.003292421135 0.003619088720 -0.003225664205 C 0.001054588923 0.001153759983 0.000308788402 C -0.001012281233 -0.001146808906 0.000314563424 C 0.004815299299 -0.005186049354 0.001364888561 C -0.004811400832 0.005204147138 0.001368595334 H 0.001154840344 -0.000897998058 -0.000246488559 H -0.001146623431 0.000888476195 -0.000243503440 H 0.000180023165 -0.001158306042 -0.000058453910 H -0.000177414934 0.001160098865 -0.000058399397 H 0.000652642905 0.001026117277 -0.000395521926 H -0.000657087562 -0.001019525811 -0.000395703450 *** Time spent in gradient calculation: 5.70 sec *** * Info * Energy : -1104.3821281286 a.u. * Info * Gradient : 7.498789e-03 a.u. (RMS) * Info * 1.395885e-02 a.u. (Max) * Info * Time : 12.54 sec Optimization Step 3 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.673046952256 -1.439170257428 0.137666418480 S -1.673217650573 1.439278698580 0.137654121871 C 0.733322851008 0.037305869595 0.064454016448 C -0.733352624334 -0.037113978266 0.064463580530 C 1.566301882988 1.137179811191 -0.097660603662 C -1.566273989180 -1.137064284031 -0.097624778537 C 2.946053819216 0.791827956825 -0.157022665594 C -2.946099567358 -0.791918445813 -0.157008642200 C 3.152563549606 -0.562542289614 -0.058683069592 C -3.152622755276 0.562462744949 -0.058669649262 H 1.188938364537 2.159543287166 -0.191895602728 H -1.188799482637 -2.159358582125 -0.191797154848 H 3.754264162399 1.518636729483 -0.280637239340 H -3.754258815694 -1.518786247691 -0.280625277431 H 4.102153570156 -1.100380957590 -0.080190572676 H -4.102213823846 1.100204691487 -0.080185243117 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.001908103956 -0.004224933622 0.000180948700 S 0.001905856033 0.004239865123 0.000182816282 C 0.007721256665 0.001596311889 0.003324613163 C -0.007696890797 -0.001578553895 0.003328021053 C 0.005317855386 0.002817099976 -0.002077642324 C -0.005311358145 -0.002828665072 -0.002079107829 C -0.000213979305 0.001542934007 0.000337505721 C 0.000165159596 -0.001579270860 0.000329563719 C -0.004341385188 0.001224097072 -0.001002919761 C 0.004344565710 -0.001208772065 -0.000999723112 H -0.000448375196 0.001755399724 -0.000192861796 H 0.000440353812 -0.001734053659 -0.000188912031 H 0.001529009450 0.001451172340 -0.000168282888 H -0.001532902920 -0.001453589815 -0.000169618164 H 0.001335779526 -0.000781542028 -0.000405640677 H -0.001306804536 0.000762494191 -0.000405159168 *** Time spent in gradient calculation: 5.55 sec *** * Info * Energy : -1104.3830499836 a.u. * Info * Gradient : 4.600626e-03 a.u. (RMS) * Info * 8.556814e-03 a.u. (Max) * Info * Time : 12.41 sec Optimization Step 4 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.672849091080 -1.445258625000 0.063338821768 S -1.672835105326 1.445211696865 0.063312269731 C 0.728182396223 0.030187388519 0.021872500871 C -0.728200453657 -0.030263058812 0.021875030599 C 1.556536654427 1.132225491231 -0.095146359207 C -1.556554721587 -1.132299519858 -0.095134585790 C 2.936042151709 0.784467798524 -0.137049315063 C -2.936024839502 -0.784373744337 -0.137028280215 C 3.158149890228 -0.567750696477 -0.063312600956 C -3.158210452120 0.567833483241 -0.063316277395 H 1.179669492808 2.154917769145 -0.161899462188 H -1.179744162444 -2.155005860672 -0.161876373751 H 3.740400516307 1.517420643508 -0.222055975669 H -3.740409198345 -1.517294990510 -0.222030992462 H 4.108602016996 -1.100340303345 -0.069188844061 H -4.108651400861 1.100428856353 -0.069200060935 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000107394366 -0.001030858380 -0.001275589430 S -0.000118190397 0.001011588904 -0.001278435708 C 0.003929290581 0.001831058198 0.003021408041 C -0.003936222293 -0.001838819239 0.003023011858 C 0.000460817881 0.003109101859 -0.001528026604 C -0.000441817568 -0.003150408978 -0.001531135664 C -0.003281451885 -0.002167841939 -0.000060231865 C 0.003318456855 0.002205822081 -0.000055275950 C 0.000843407825 -0.000615682713 -0.000140570647 C -0.000889615229 0.000638351955 -0.000141012915 H -0.000536017363 0.000536455491 -0.000095586067 H 0.000538220744 -0.000533389573 -0.000095199189 H -0.000027708211 0.000144706342 0.000012375387 H 0.000031509759 -0.000139985098 0.000012470539 H 0.000343302819 -0.000353611251 0.000065222884 H -0.000341371370 0.000353520313 0.000065342850 *** Time spent in gradient calculation: 5.63 sec *** * Info * Energy : -1104.3836763258 a.u. * Info * Gradient : 2.754202e-03 a.u. (RMS) * Info * 5.292797e-03 a.u. (Max) * Info * Time : 12.13 sec Optimization Step 5 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.675836125122 -1.454487566322 -0.038312395015 S -1.675879278259 1.454582204230 -0.038350574311 C 0.721837332079 0.012858865590 -0.061735901225 C -0.721856116781 -0.012716993215 -0.061733003685 C 1.559115281484 1.106202230327 -0.107128911138 C -1.559173745387 -1.106016944119 -0.107099233982 C 2.948072774460 0.791371137036 -0.100979674458 C -2.948184836013 -0.791497846865 -0.100953885190 C 3.158312525687 -0.562703050076 -0.056786077643 C -3.158251334991 0.562594218798 -0.056811251417 H 1.178265871909 2.125891149871 -0.142689667284 H -1.178245735682 -2.125696693325 -0.142663011019 H 3.746716057866 1.531568548981 -0.123496763574 H -3.746793819381 -1.531739970677 -0.123441846421 H 4.105769500829 -1.094410767798 -0.031666085889 H -4.105742917657 1.094308500511 -0.031702578034 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000069263007 0.001277674378 -0.001886259268 S -0.000040154911 -0.001254809804 -0.001885051480 C -0.005887387512 -0.000436331895 0.002222223529 C 0.005897537449 0.000443889780 0.002222241557 C -0.001744604368 -0.007998714420 -0.000766376929 C 0.001702334263 0.008106698892 -0.000763357152 C 0.004941920263 0.003902284474 -0.000603790576 C -0.005007882729 -0.003969583354 -0.000603738713 C -0.001909676275 0.001176344647 0.000724368968 C 0.002007820449 -0.001236276687 0.000720526625 H 0.000574291206 -0.002025544426 -0.000089900327 H -0.000577972928 0.002017217783 -0.000091499373 H -0.000621760251 -0.000629936862 -0.000006118305 H 0.000613606248 0.000622183854 -0.000005989850 H -0.001470718695 0.001193895298 0.000406111508 H 0.001453350804 -0.001189010029 0.000406365532 *** Time spent in gradient calculation: 5.69 sec *** * Info * Energy : -1104.3835200172 a.u. * Info * Gradient : 4.593030e-03 a.u. (RMS) * Info * 8.318607e-03 a.u. (Max) * Info * Time : 12.21 sec Optimization Step 6 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674045340155 -1.449965308232 -0.046443516969 S -1.674034440387 1.449966774675 -0.046466903310 C 0.724553187791 0.023345855153 -0.060005214615 C -0.724579200078 -0.023371114191 -0.060004483624 C 1.559031288268 1.123618837039 -0.091087150806 C -1.559066979930 -1.123629495284 -0.091066087265 C 2.943598124077 0.788170564843 -0.094914711207 C -2.943619529374 -0.788134132494 -0.094898545296 C 3.161444108339 -0.565796014902 -0.075766558370 C -3.161457577038 0.565829830781 -0.075778406835 H 1.183151603482 2.147461941651 -0.111345236730 H -1.183217473474 -2.147492125564 -0.111322901100 H 3.746532576563 1.525760120950 -0.112717971758 H -3.746565384435 -1.525711646181 -0.112686704805 H 4.110124299515 -1.099375097814 -0.070489064990 H -4.110138982772 1.099429189675 -0.070508429179 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000269209641 0.000034550224 -0.000398319174 S -0.000267498872 -0.000033690978 -0.000398117272 C -0.001864381407 0.001133618814 0.001044713106 C 0.001856461891 -0.001138522379 0.001044192516 C -0.001056784656 -0.000933117843 -0.000693584682 C 0.001057606361 0.000935723840 -0.000692596754 C 0.000328345691 -0.000365992354 0.000262004314 C -0.000319526826 0.000374641199 0.000262485329 C 0.000786766350 0.000145181817 -0.000354053064 C -0.000785555733 -0.000151053052 -0.000354826731 H -0.000122314959 -0.000455362763 -0.000055651435 H 0.000123671670 0.000449654567 -0.000056480763 H -0.000334064432 -0.000277021663 0.000079315520 H 0.000334947578 0.000277130509 0.000079458354 H -0.000357238685 0.000135664314 0.000116515729 H 0.000350354828 -0.000131404012 0.000116589407 *** Time spent in gradient calculation: 5.69 sec *** * Info * Energy : -1104.3840931495 a.u. * Info * Gradient : 1.128981e-03 a.u. (RMS) * Info * 2.419181e-03 a.u. (Max) * Info * Time : 12.19 sec Optimization Step 7 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.673959570674 -1.449345782662 -0.063800305332 S -1.674018062890 1.449374452604 -0.063831291838 C 0.725833361393 0.024949071637 -0.071619512529 C -0.725853647028 -0.024898089922 -0.071617839589 C 1.561042700323 1.126916824220 -0.086866486033 C -1.561051576145 -1.126871815042 -0.086840470684 C 2.944874097620 0.789249873804 -0.090717584202 C -2.944897342966 -0.789254561787 -0.090697032624 C 3.161549980695 -0.565227030794 -0.077220046556 C -3.161591631874 0.565217702805 -0.077226443527 H 1.187085027998 2.152178678285 -0.097849614804 H -1.187075656366 -2.152127302828 -0.097813080171 H 3.749212965801 1.526266069985 -0.101749185222 H -3.749216642260 -1.526292935967 -0.101709457527 H 4.110498511842 -1.099451486501 -0.073015024909 H -4.110550669136 1.099424894215 -0.073026889009 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000157769396 -0.000526585641 -0.000338366951 S -0.000157269083 0.000526692554 -0.000338746903 C -0.000525882684 0.000758395407 0.000409638888 C 0.000530910959 -0.000759769114 0.000409736975 C -0.000123948869 0.000150884780 0.000021157115 C 0.000124921628 -0.000141985727 0.000021931060 C -0.000095601977 -0.000449219059 -0.000264445558 C 0.000088706242 0.000445874368 -0.000264883054 C 0.000298257513 0.000258811117 0.000121029724 C -0.000296261803 -0.000262596366 0.000121093241 H -0.000105476158 -0.000008215769 -0.000036893416 H 0.000104895918 0.000008541935 -0.000037342625 H -0.000069711452 -0.000014754457 -0.000026805181 H 0.000069106067 0.000014301063 -0.000026723600 H -0.000038114682 -0.000068071787 0.000115020486 H 0.000037699387 0.000067703775 0.000115146350 *** Time spent in gradient calculation: 5.67 sec *** * Info * Energy : -1104.3841266575 a.u. * Info * Gradient : 4.955860e-04 a.u. (RMS) * Info * 1.013410e-03 a.u. (Max) * Info * Time : 11.56 sec Optimization Step 8 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674136866544 -1.448637883106 -0.077198116639 S -1.674071799515 1.448597055788 -0.077216779226 C 0.726213403988 0.024695483435 -0.081729746040 C -0.726241641997 -0.024803641504 -0.081729353419 C 1.561545358354 1.127199305446 -0.084404233064 C -1.561597386834 -1.127288007721 -0.084391247358 C 2.945382261086 0.790117508024 -0.083778976613 C -2.945390918220 -0.790026456110 -0.083771700025 C 3.161554652605 -0.564744506747 -0.081448214362 C -3.161563904603 0.564835918513 -0.081459404445 H 1.188410185793 2.152855634184 -0.087483508907 H -1.188539391076 -2.152973162486 -0.087460724331 H 3.749991558179 1.527065022212 -0.085858486750 H -3.750045190406 -1.526922459552 -0.085840748617 H 4.110674743896 -1.098829959163 -0.080917866700 H -4.110657875119 1.098967757228 -0.080936478797 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000068726305 -0.000218214174 0.000116017111 S -0.000073466995 0.000212832725 0.000116093784 C -0.000118668785 0.000167817730 -0.000083741750 C 0.000104175572 -0.000173029722 -0.000083681161 C 0.000043373984 0.000141600924 0.000014276120 C -0.000033807507 -0.000173384434 0.000014352172 C -0.000049440021 -0.000123013063 0.000099665267 C 0.000079509220 0.000149908434 0.000099726007 C 0.000023632071 0.000092954738 -0.000135320230 C -0.000048730898 -0.000080391265 -0.000135496958 H 0.000005672519 0.000053449237 -0.000006088324 H -0.000003593260 -0.000055766533 -0.000006240869 H 0.000008676421 0.000028526710 0.000010370822 H -0.000005275237 -0.000026049528 0.000010493393 H 0.000023015189 -0.000050205090 -0.000015187349 H -0.000023789943 0.000052956825 -0.000015196468 *** Time spent in gradient calculation: 5.64 sec *** * Info * Energy : -1104.3841345530 a.u. * Info * Gradient : 1.613057e-04 a.u. (RMS) * Info * 2.565165e-04 a.u. (Max) * Info * Time : 11.61 sec Optimization Step 9 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674060946722 -1.448333766155 -0.079878143370 S -1.674245510036 1.448461331642 -0.079912216582 C 0.726246895641 0.024682358896 -0.082459600655 C -0.726266424237 -0.024435781575 -0.082455655218 C 1.561521642401 1.127157175837 -0.084027663774 C -1.561505576319 -1.126942180525 -0.083989657229 C 2.945376601610 0.790268390398 -0.083512535794 C -2.945449543898 -0.790415506408 -0.083479857411 C 3.161527233928 -0.564651198849 -0.081462045510 C -3.161562310658 0.564509519053 -0.081465621343 H 1.188277440326 2.152734463297 -0.085993926860 H -1.188116124429 -2.152463400330 -0.085929474044 H 3.749999740452 1.527157803677 -0.084797663336 H -3.749989622926 -1.527400977918 -0.084741174375 H 4.110668240498 -1.098620635832 -0.080759548095 H -4.110744013711 1.098400942075 -0.080773945092 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000032421959 -0.000054482060 0.000009334011 S -0.000019925882 0.000071993332 0.000009311597 C -0.000034435300 0.000055087435 -0.000022619216 C 0.000062767137 -0.000043089775 -0.000022524890 C 0.000007635859 0.000057062855 0.000027911767 C -0.000028365337 0.000008459138 0.000028158536 C -0.000036045342 -0.000048354114 0.000003621564 C -0.000031747371 -0.000011887317 0.000003356251 C 0.000029397902 0.000010011418 -0.000006768494 C 0.000027050051 -0.000038097313 -0.000006736140 H 0.000011824954 0.000023155982 -0.000006579250 H -0.000017403922 -0.000017476385 -0.000006598379 H 0.000002340067 0.000009021906 -0.000003002403 H -0.000009510110 -0.000014938464 -0.000002995180 H 0.000009916352 -0.000021115935 -0.000001974227 H -0.000005939817 0.000014662058 -0.000001967732 *** Time spent in gradient calculation: 5.75 sec *** * Info * Energy : -1104.3841353438 a.u. * Info * Gradient : 4.822697e-05 a.u. (RMS) * Info * 7.939655e-05 a.u. (Max) * Info * Time : 10.83 sec Optimization Step 10 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674403122254 -1.448397715816 -0.081075976286 S -1.674004883910 1.448069646661 -0.081069811465 C 0.726240102547 0.024149937152 -0.082520886632 C -0.726275008609 -0.024801505847 -0.082525639926 C 1.561281299477 1.126745921752 -0.083642544534 C -1.561396949225 -1.127319552019 -0.083664810226 C 2.945355637953 0.790835010691 -0.083350166547 C -2.945209917517 -0.790338346101 -0.083375941290 C 3.161486402846 -0.564104290362 -0.081818834202 C -3.161530106789 0.564571380643 -0.081831066974 H 1.187473916985 2.152085775957 -0.084868092961 H -1.188005732441 -2.152820267414 -0.084899510513 H 3.749765341455 1.527935384844 -0.084184838372 H -3.749843005839 -1.527177967290 -0.084223378712 H 4.110770265328 -1.097753682403 -0.081284201679 H -4.110707417184 1.098426468789 -0.081296253002 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000018947237 -0.000016443232 -0.000021434820 S -0.000025443969 -0.000045193693 -0.000021505890 C -0.000041972362 -0.000031636387 0.000010146553 C -0.000037103758 -0.000009048320 0.000010115161 C 0.000027984734 -0.000126706926 0.000011039079 C 0.000039989034 -0.000073952427 0.000010763673 C 0.000117894581 0.000113042831 -0.000020090033 C 0.000094045578 0.000078413274 -0.000019853450 C -0.000101674018 0.000036829311 0.000024704635 C -0.000082792752 0.000052243024 0.000024778187 H 0.000018026910 -0.000010158268 -0.000002771613 H -0.000000090126 -0.000006291900 -0.000002788389 H 0.000010755381 0.000008487679 -0.000002885619 H 0.000011719205 0.000010657103 -0.000002856277 H -0.000009330650 0.000011198907 0.000001280158 H -0.000002999505 0.000008532156 0.000001300414 *** Time spent in gradient calculation: 5.89 sec *** * Info * Energy : -1104.3841352460 a.u. * Info * Gradient : 7.866787e-05 a.u. (RMS) * Info * 1.645643e-04 a.u. (Max) * Info * Time : 10.74 sec Optimization Step 11 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674386856027 -1.448384004056 -0.081447568813 S -1.674020580644 1.448082428695 -0.081443583621 C 0.726240578298 0.024177989636 -0.082263405162 C -0.726274872948 -0.024776772170 -0.082267631676 C 1.561283126944 1.126771634119 -0.083318114602 C -1.561391734842 -1.127301260734 -0.083336933773 C 2.945347345674 0.790817241170 -0.083301962409 C -2.945213339769 -0.790356736837 -0.083324446198 C 3.161486395438 -0.564121552733 -0.082141276633 C -3.161530005388 0.564553523838 -0.082153099645 H 1.187491259271 2.152118359462 -0.084290211547 H -1.187984297839 -2.152795945386 -0.084316163268 H 3.749765837414 1.527906816980 -0.084093900300 H -3.749838455484 -1.527206416361 -0.084127122053 H 4.110766858780 -1.097778900375 -0.081897118255 H -4.110711963059 1.098399819714 -0.081909373894 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000016738344 -0.000014390756 -0.000030470075 S -0.000023243967 -0.000042525539 -0.000030522427 C -0.000038080429 -0.000029014820 0.000027794813 C -0.000034520726 -0.000006774218 0.000027782399 C 0.000024718895 -0.000118762111 0.000001420157 C 0.000036933378 -0.000068834044 0.000001217624 C 0.000109527798 0.000105630694 -0.000016917830 C 0.000087497109 0.000072614643 -0.000016708240 C -0.000094823809 0.000032863697 0.000027096638 C -0.000076897399 0.000048589434 0.000027110605 H 0.000017103292 -0.000009125242 -0.000005320109 H -0.000000690587 -0.000005705037 -0.000005326904 H 0.000009653592 0.000007519961 -0.000003665922 H 0.000010758485 0.000009828344 -0.000003640401 H -0.000008562092 0.000010194758 0.000000069304 H -0.000002577132 0.000007863781 0.000000081848 *** Time spent in gradient calculation: 5.78 sec *** * Info * Energy : -1104.3841352541 a.u. * Info * Gradient : 7.422696e-05 a.u. (RMS) * Info * 1.531026e-04 a.u. (Max) * Info * Time : 10.05 sec Optimization Step 12 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674226017832 -1.448166621762 -0.082142550261 S -1.674227553738 1.448184331313 -0.082167176908 C 0.726235146291 0.024517510736 -0.082623211459 C -0.726263951560 -0.024512718319 -0.082622913032 C 1.561245730815 1.127119196238 -0.083109617320 C -1.561286096054 -1.127108690028 -0.083090447755 C 2.945194481594 0.790684598304 -0.083060321887 C -2.945234861741 -0.790677417605 -0.083046511999 C 3.161505176297 -0.564223712850 -0.082515518819 C -3.161505981828 0.564237733261 -0.082525412296 H 1.187572460369 2.152512920482 -0.083572882775 H -1.187617572997 -2.152504094815 -0.083536145774 H 3.749692208598 1.527677743640 -0.083404303482 H -3.749742615831 -1.527660838786 -0.083377464488 H 4.110761515931 -1.097929991716 -0.082410862003 H -4.110754018657 1.097957658106 -0.082429761196 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000002812706 0.000014380495 -0.000008198845 S 0.000001787955 -0.000008641349 -0.000008150881 C -0.000000919226 -0.000001663592 0.000007876273 C -0.000001233741 0.000005326930 0.000007842314 C -0.000013235058 -0.000013423381 0.000000140744 C 0.000009205438 0.000016441935 0.000000101715 C 0.000000712768 0.000002333794 -0.000005614017 C -0.000007077490 -0.000009417741 -0.000005551779 C 0.000000455647 -0.000009217540 0.000008885885 C 0.000008270923 0.000005320954 0.000008812517 H 0.000004246865 -0.000002497934 -0.000001578866 H -0.000005116581 0.000002580085 -0.000001579983 H -0.000002366370 -0.000003181924 -0.000000068284 H 0.000001595547 0.000002093813 -0.000000054417 H -0.000002891087 0.000000433599 -0.000001431856 H 0.000003749931 -0.000000873862 -0.000001432662 *** Time spent in gradient calculation: 5.72 sec *** * Info * Energy : -1104.3841354245 a.u. * Info * Gradient : 1.104416e-05 a.u. (RMS) * Info * 1.885136e-05 a.u. (Max) * Info * Time : 10.66 sec Optimization Step 13 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674277778666 -1.448050854705 -0.082437285912 S -1.674382410634 1.448087770093 -0.082463275039 C 0.726247624913 0.024623085979 -0.082717903005 C -0.726266351243 -0.024529508287 -0.082715135533 C 1.561217504067 1.127276726424 -0.083008552897 C -1.561207018418 -1.127204101506 -0.082979551332 C 2.945172051292 0.790862007311 -0.082971852997 C -2.945184762678 -0.790882118569 -0.082946022873 C 3.161525864201 -0.564038974298 -0.082669955468 C -3.161593999467 0.564008683750 -0.082671920165 H 1.187495333552 2.152657723174 -0.083280371281 H -1.187435671215 -2.152566427362 -0.083230649156 H 3.749659196858 1.527873801566 -0.083169453848 H -3.749633443449 -1.527936622641 -0.083125567290 H 4.110805135012 -1.097714366960 -0.082617662249 H -4.110896744881 1.097641904827 -0.082627756895 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000001193779 0.000000014351 -0.000003918162 S -0.000000811350 -0.000005264331 -0.000003964349 C 0.000008861492 -0.000003268488 0.000005003361 C 0.000001951107 0.000003211618 0.000005007179 C -0.000001146144 0.000004555191 -0.000001604786 C 0.000000754926 0.000006948525 -0.000001555796 C -0.000003315720 -0.000002329051 -0.000001006814 C -0.000003781797 -0.000001824460 -0.000001072373 C -0.000001148356 -0.000004105911 0.000003482446 C 0.000001094153 0.000001945512 0.000003537270 H 0.000001964692 0.000000828919 -0.000000997087 H -0.000001975555 0.000000539236 -0.000000997797 H -0.000000167939 -0.000001268184 0.000000169859 H -0.000000918459 0.000001050932 0.000000159321 H -0.000000308335 -0.000001885945 -0.000001128073 H 0.000000141513 0.000000859998 -0.000001113664 *** Time spent in gradient calculation: 5.73 sec *** * Info * Energy : -1104.3841354268 a.u. * Info * Gradient : 4.971904e-06 a.u. (RMS) * Info * 1.068844e-05 a.u. (Max) * Info * Time : 10.07 sec Optimization Step 14 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674734850771 -1.447665687392 -0.082818934738 S -1.674663839647 1.447661183833 -0.082842200337 C 0.726246324406 0.024739730256 -0.082983326381 C -0.726280734114 -0.024812839743 -0.082984211246 C 1.560921977825 1.127642414741 -0.082935075946 C -1.560994479303 -1.127688922710 -0.082922453213 C 2.944976500781 0.791623910336 -0.082819506128 C -2.945026698013 -0.791583026100 -0.082814712830 C 3.161743928038 -0.563205855061 -0.082834032068 C -3.161704959379 0.563262750180 -0.082847893675 H 1.186845152163 2.152899993373 -0.082926999903 H -1.186970793226 -2.152966084888 -0.082899305229 H 3.749263897625 1.528864485628 -0.082758673948 H -3.749360007573 -1.528772666583 -0.082745829705 H 4.111190813078 -1.096597581989 -0.082733601862 H -4.111122528241 1.096706390919 -0.082757119446 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000001318516 -0.000008282081 0.000009245485 S 0.000005797307 0.000019005283 0.000009214583 C 0.000001067680 -0.000000548266 -0.000008075796 C -0.000013634108 0.000002120285 -0.000008027962 C 0.000016178962 0.000017476724 -0.000001856868 C -0.000018482572 -0.000025658080 -0.000001834479 C -0.000004806735 -0.000012110757 0.000006961303 C 0.000005720854 0.000009618702 0.000006907114 C 0.000009108050 0.000005042034 -0.000010532162 C -0.000000387631 -0.000006004826 -0.000010461672 H -0.000005623165 0.000002200176 0.000002212512 H 0.000004694940 -0.000003150306 0.000002223681 H 0.000004715798 0.000000265080 0.000000905856 H -0.000003916094 -0.000000601149 0.000000890619 H 0.000004766396 -0.000003720457 0.000001109900 H -0.000003884921 0.000004338927 0.000001100695 *** Time spent in gradient calculation: 5.87 sec *** * Info * Energy : -1104.3841354298 a.u. * Info * Gradient : 1.474350e-05 a.u. (RMS) * Info * 3.167503e-05 a.u. (Max) * Info * Time : 10.29 sec Optimization Step 15 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.675037980112 -1.447213323254 -0.082992235120 S -1.675121113675 1.447225686746 -0.083015171020 C 0.726245043497 0.024988572731 -0.083092827310 C -0.726261781642 -0.024941416563 -0.083089982488 C 1.560651058449 1.128094581104 -0.082898952225 C -1.560642264424 -1.128060629255 -0.082872394330 C 2.944781755842 0.792400842611 -0.082783242633 C -2.944779456534 -0.792385833078 -0.082759396356 C 3.161830855520 -0.562384293844 -0.082919393224 C -3.161905399847 0.562386176769 -0.082921183246 H 1.186299549001 2.153249884032 -0.082752157621 H -1.186270816217 -2.153208837498 -0.082706716626 H 3.748912027395 1.529811341586 -0.082627670976 H -3.748883828251 -1.529822517697 -0.082587623455 H 4.111398260545 -1.095556602338 -0.082793223070 H -4.111492314595 1.095526025700 -0.082803348491 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000010330118 -0.000018999445 0.000014250115 S 0.000002012913 0.000008381936 0.000014259184 C 0.000008491637 -0.000003954623 -0.000014393979 C -0.000002087832 -0.000002656133 -0.000014349456 C 0.000021681770 0.000019892151 0.000000011087 C -0.000014829632 -0.000020924687 0.000000000843 C -0.000001422664 -0.000005630767 0.000007477757 C 0.000009313612 0.000015375717 0.000007485433 C -0.000000667647 0.000009490266 -0.000015041757 C -0.000012973346 -0.000003358545 -0.000015020590 H -0.000007084485 0.000000321360 0.000004115616 H 0.000008534809 -0.000000236831 0.000004122694 H 0.000004755059 0.000000055050 0.000000813633 H -0.000003755697 0.000001721226 0.000000805084 H 0.000002673295 -0.000002784507 0.000002731595 H -0.000004309566 0.000003319239 0.000002708385 *** Time spent in gradient calculation: 5.70 sec *** * Info * Energy : -1104.3841354406 a.u. * Info * Gradient : 1.664409e-05 a.u. (RMS) * Info * 2.942443e-05 a.u. (Max) * Info * Time : 10.12 sec Optimization Step 16 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.675037980112 -1.447213323254 -0.082992235120 S -1.675121113675 1.447225686746 -0.083015171020 C 0.726245043497 0.024988572731 -0.083092827310 C -0.726261781642 -0.024941416563 -0.083089982488 C 1.560651058449 1.128094581104 -0.082898952225 C -1.560642264424 -1.128060629255 -0.082872394330 C 2.944781755842 0.792400842611 -0.082783242633 C -2.944779456534 -0.792385833078 -0.082759396356 C 3.161830855520 -0.562384293844 -0.082919393224 C -3.161905399847 0.562386176769 -0.082921183246 H 1.186299549001 2.153249884032 -0.082752157621 H -1.186270816217 -2.153208837498 -0.082706716626 H 3.748912027395 1.529811341586 -0.082627670976 H -3.748883828251 -1.529822517697 -0.082587623455 H 4.111398260545 -1.095556602338 -0.082793223070 H -4.111492314595 1.095526025700 -0.082803348491 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000010330118 -0.000018999445 0.000014250115 S 0.000002012913 0.000008381936 0.000014259184 C 0.000008491637 -0.000003954623 -0.000014393979 C -0.000002087832 -0.000002656133 -0.000014349456 C 0.000021681770 0.000019892151 0.000000011087 C -0.000014829630 -0.000020924687 0.000000000843 C -0.000001422664 -0.000005630767 0.000007477757 C 0.000009313612 0.000015375717 0.000007485433 C -0.000000667647 0.000009490266 -0.000015041757 C -0.000012973346 -0.000003358545 -0.000015020590 H -0.000007084485 0.000000321360 0.000004115616 H 0.000008534809 -0.000000236831 0.000004122694 H 0.000004755059 0.000000055050 0.000000813633 H -0.000003755697 0.000001721226 0.000000805084 H 0.000002673295 -0.000002784507 0.000002731595 H -0.000004309566 0.000003319239 0.000002708385 *** Time spent in gradient calculation: 5.67 sec *** * Info * Energy : -1104.3841354406 a.u. * Info * Gradient : 1.664409e-05 a.u. (RMS) * Info * 2.942443e-05 a.u. (Max) * Info * Time : 6.38 sec Optimization Step 17 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.671937002397 -1.443878395842 -0.003791207638 S -1.671881767038 1.443910744349 -0.003813247267 C 0.726234134886 0.024631253473 -0.132821021109 C -0.726270526455 -0.024651764146 -0.132819326761 C 1.561056692530 1.127249133381 -0.149971198194 C -1.561136098980 -1.127244217041 -0.149946368601 C 2.944245638076 0.792352100972 -0.093848362045 C -2.944327511690 -0.792362720061 -0.093827067009 C 3.159526078753 -0.560496583653 -0.016145217301 C -3.159460882963 0.560512946105 -0.016149746995 H 1.187810675375 2.151394944029 -0.203672948233 H -1.187909801855 -2.151397645163 -0.203630495319 H 3.748805624504 1.529198271518 -0.105127274206 H -3.748922610133 -1.529173131598 -0.105088772581 H 4.107912791014 -1.092530838093 0.042525475799 H -4.107820241002 1.092593627934 0.042515383931 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000178112420 0.000104695433 0.001741855836 S 0.000191204079 -0.000083010711 0.001742631603 C -0.000022019151 -0.000142513888 -0.003417415024 C 0.000015141668 0.000151590780 -0.003417457806 C -0.000036729330 0.000065810087 0.001815883552 C 0.000024155995 -0.000051631844 0.001816851086 C 0.000008701291 -0.000046759721 -0.000573450116 C -0.000034349109 0.000019433403 -0.000574002075 C 0.000033664966 0.000052306056 -0.000440608413 C 0.000001194041 -0.000065256355 -0.000442397210 H 0.000005214214 0.000016481763 0.000506857875 H -0.000008651242 -0.000015999182 0.000506914482 H -0.000008161507 0.000002682695 0.000137583864 H 0.000005898381 -0.000006045238 0.000137444669 H -0.000024350379 -0.000001272783 0.000225938482 H 0.000027201644 -0.000000528362 0.000225781113 *** Time spent in gradient calculation: 5.76 sec *** * Info * Energy : -1104.3838888001 a.u. * Info * Gradient : 1.538708e-03 a.u. (RMS) * Info * 3.420852e-03 a.u. (Max) * Info * Time : 12.15 sec Optimization Step 18 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.670524279889 -1.438672035236 0.065738681605 S -1.670528381174 1.438632210836 0.065713203031 C 0.726428088492 0.022945112285 -0.135414801869 C -0.726448724397 -0.023010704841 -0.135413556005 C 1.562699323648 1.122868406611 -0.196953084275 C -1.562711258903 -1.122936712369 -0.196934459122 C 2.944831628414 0.791425283367 -0.105378244433 C -2.944804468409 -0.791331409717 -0.105354464909 C 3.158518569964 -0.556491126579 0.036214558173 C -3.158590258252 0.556570756821 0.036212214960 H 1.191063373232 2.142926795272 -0.308600904525 H -1.191125692292 -2.143017108154 -0.308562600636 H 3.749932286253 1.526762672255 -0.143932196232 H -3.749920028651 -1.526650173452 -0.143894566690 H 4.106063773327 -1.085682021092 0.126071986294 H -4.106134033021 1.085769308977 0.126058958933 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000066281401 0.000184120392 0.000885015143 S -0.000079069489 -0.000202918826 0.000883741378 C -0.000295953709 -0.000749845860 -0.002715058526 C 0.000288559458 0.000739832537 -0.002715206991 C -0.000008457775 -0.000065706881 0.001304057461 C 0.000023622988 0.000029959960 0.001299563732 C 0.000044859569 -0.000040954851 -0.000101516835 C -0.000001842160 0.000081810512 -0.000098941835 C 0.000136256527 0.000130551703 0.000139242639 C -0.000179509802 -0.000112016888 0.000142531987 H 0.000067327673 0.000032817387 0.000287066649 H -0.000063160652 -0.000035353119 0.000286646543 H -0.000006180342 -0.000006356019 -0.000002644307 H 0.000010344292 0.000010545498 -0.000002411544 H -0.000028030190 0.000014157276 0.000202195419 H 0.000024954633 -0.000010624834 0.000202709246 *** Time spent in gradient calculation: 5.72 sec *** * Info * Energy : -1104.3838945941 a.u. * Info * Gradient : 1.158653e-03 a.u. (RMS) * Info * 2.832208e-03 a.u. (Max) * Info * Time : 11.67 sec Optimization Step 19 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.668190314356 -1.433936224350 0.109999948859 S -1.668326369297 1.434032480976 0.109990880611 C 0.726519828863 0.023048164835 -0.131781558335 C -0.726540997040 -0.022866787569 -0.131769760951 C 1.563068198107 1.121054046262 -0.218202700049 C -1.563064762886 -1.120898604446 -0.218167457984 C 2.944551853781 0.790456681102 -0.114499784584 C -2.944611066556 -0.790558172000 -0.114483843451 C 3.156733660989 -0.553940223808 0.060157115563 C -3.156767423287 0.553845099521 0.060148433360 H 1.192117550749 2.137758507183 -0.359205690873 H -1.192010169693 -2.137564244509 -0.359156909838 H 3.750595222078 1.523625197837 -0.170918780466 H -3.750595623752 -1.523797396082 -0.170892983661 H 4.103862206141 -1.081654637789 0.162505915093 H -4.103924377559 1.081504330281 0.162493425519 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000040582235 0.000003582546 0.000959401578 S -0.000029466999 0.000007483958 0.000960961155 C -0.000035948337 -0.000819014345 -0.002796608473 C 0.000056525740 0.000829799745 -0.002794523082 C -0.000019658112 0.000212765583 0.001307825930 C 0.000003752686 -0.000167082611 0.001314446526 C -0.000065998635 -0.000042398279 0.000039826621 C 0.000018507302 0.000000208929 0.000036901376 C 0.000005850507 0.000115418233 0.000137225952 C 0.000032699144 -0.000135491938 0.000132389424 H 0.000061720073 0.000080928944 0.000233288462 H -0.000065780806 -0.000076759741 0.000234215295 H -0.000022849612 0.000004839304 -0.000030489480 H 0.000017166224 -0.000009483863 -0.000030846872 H -0.000038317450 -0.000018726788 0.000148694950 H 0.000041209666 0.000013924152 0.000147949990 *** Time spent in gradient calculation: 5.76 sec *** * Info * Energy : -1104.3838916397 a.u. * Info * Gradient : 1.188787e-03 a.u. (RMS) * Info * 2.915668e-03 a.u. (Max) * Info * Time : 12.54 sec Optimization Step 20 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.669088975592 -1.428565456544 0.163991766541 S -1.669049325545 1.428584191400 0.163960598323 C 0.726676534854 0.023688671331 -0.100547537497 C -0.726713147719 -0.023716605024 -0.100549932078 C 1.562435542151 1.118240791085 -0.226640311642 C -1.562497559393 -1.118258426991 -0.226621157094 C 2.944733702406 0.788567104793 -0.129916328818 C -2.944785531812 -0.788551322932 -0.129898454762 C 3.157448113975 -0.551920555060 0.073501330248 C -3.157420365357 0.551953633462 0.073495201439 H 1.189762889177 2.129750127510 -0.397438006994 H -1.189849279245 -2.129779079225 -0.397401919297 H 3.751094771912 1.518438046498 -0.216976671325 H -3.751176491616 -1.518393416924 -0.216938887931 H 4.105635782550 -1.078491708896 0.172388980322 H -4.105586185051 1.078561772876 0.172381431492 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000090272730 -0.000141382302 0.000680284733 S -0.000081985317 0.000152859958 0.000681014865 C 0.000340908470 -0.000663247771 -0.001940473831 C -0.000349519972 0.000669901734 -0.001940632397 C -0.000020441488 0.000260654605 0.000884497548 C 0.000014075094 -0.000262866787 0.000884257803 C -0.000071015155 0.000117926034 0.000301093606 C 0.000065030275 -0.000126175680 0.000300023843 C -0.000200575726 -0.000008231828 0.000173284538 C 0.000213560373 0.000002624975 0.000172347468 H 0.000012621112 0.000077240365 0.000031536611 H -0.000013980139 -0.000077311354 0.000031290119 H -0.000010593806 0.000018743694 -0.000091744539 H 0.000009868430 -0.000020375728 -0.000092000380 H -0.000011525383 -0.000048501280 -0.000035599335 H 0.000013315198 0.000048129539 -0.000035536231 *** Time spent in gradient calculation: 5.79 sec *** * Info * Energy : -1104.3840561757 a.u. * Info * Gradient : 8.569675e-04 a.u. (RMS) * Info * 2.082543e-03 a.u. (Max) * Info * Time : 12.36 sec Optimization Step 21 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.671476988701 -1.420115511419 0.232792979739 S -1.672755437288 1.421045279048 0.232990275473 C 0.726552470477 0.027405571143 -0.044611723915 C -0.726513673831 -0.025457126774 -0.044464545487 C 1.559984768794 1.115285842435 -0.228015750349 C -1.559706555922 -1.113574922755 -0.227786206080 C 2.943358376620 0.782995368354 -0.156610593971 C -2.943833078734 -0.784335564974 -0.156704879812 C 3.159484380462 -0.551490994873 0.080421807744 C -3.159543877041 0.550204670652 0.080384805708 H 1.184110073964 2.119859792063 -0.429450783317 H -1.182637973382 -2.117672381627 -0.429222873880 H 3.749130567469 1.507118124848 -0.286372415083 H -3.748937372487 -1.509245369052 -0.286500269752 H 4.109218221108 -1.076969165187 0.170044058683 H -4.109598887151 1.075052227334 0.170032893706 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000021458748 0.000010504747 -0.000022287358 S 0.000104410654 0.000124731908 0.000015204024 C 0.000388101088 0.000121637600 -0.000320347730 C -0.000146504864 -0.000009698737 -0.000293731919 C -0.000149472950 0.000555169446 0.000181527313 C -0.000034920069 0.000009478006 0.000294264606 C -0.000466045930 -0.000290090578 0.000108382669 C -0.000121304677 -0.000229088391 0.000014852396 C 0.000200011903 -0.000201827573 0.000370521913 C 0.000286580957 -0.000031324846 0.000321814579 H -0.000078046635 0.000028766235 -0.000128830054 H 0.000028544383 0.000018335946 -0.000116091078 H -0.000045898324 -0.000048131417 -0.000078239866 H -0.000018667023 -0.000003521839 -0.000086584650 H 0.000031321340 -0.000065699303 -0.000122801209 H 0.000000513599 0.000010737039 -0.000134847299 *** Time spent in gradient calculation: 5.72 sec *** * Info * Energy : -1104.3842021273 a.u. * Info * Gradient : 3.293443e-04 a.u. (RMS) * Info * 6.029158e-04 a.u. (Max) * Info * Time : 12.33 sec Optimization Step 22 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674947187589 -1.420006976018 0.251020803900 S -1.672146566250 1.417658506722 0.250342677207 C 0.726544586892 0.023523420985 -0.033480976780 C -0.726703990923 -0.028298220747 -0.033800740197 C 1.559945329601 1.109260430236 -0.230290903213 C -1.560500049641 -1.113574573500 -0.230783225631 C 2.945354709708 0.784560269459 -0.163085573515 C -2.943983517258 -0.780992142155 -0.162762128668 C 3.159893217050 -0.548745764290 0.081555200814 C -3.160243366953 0.552071730459 0.081662977700 H 1.181100763666 2.111281591726 -0.438264168127 H -1.184607219055 -2.116777436536 -0.438775933691 H 3.749438247620 1.509265101685 -0.300640884109 H -3.749617353325 -1.503859175177 -0.300191118278 H 4.110328660232 -1.072623688195 0.172226220118 H -4.109979458986 1.077364334782 0.172204807637 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000261938248 -0.000319421161 0.000191437816 S -0.000116156959 -0.000108855568 0.000064568496 C -0.000339393339 -0.000302892771 0.000003528843 C -0.000249503882 -0.000020306568 -0.000046564253 C 0.000456596960 -0.001120686439 0.000162333371 C 0.000076566772 -0.000396767882 -0.000141468510 C 0.001181282573 0.001158724727 -0.000031011117 C 0.000430949849 0.000290001970 0.000233268963 C -0.001104056854 0.000439307271 -0.000093895898 C -0.000297339845 0.000209052010 0.000051717248 H 0.000093877338 -0.000100328949 -0.000055623726 H 0.000047778288 -0.000021673880 -0.000092212755 H 0.000132344724 0.000110322857 -0.000020102946 H 0.000041823261 0.000034989334 0.000006092287 H -0.000064019306 0.000102064364 -0.000131721346 H -0.000029124077 0.000046595275 -0.000098724049 *** Time spent in gradient calculation: 5.76 sec *** * Info * Energy : -1104.3841952328 a.u. * Info * Gradient : 6.572868e-04 a.u. (RMS) * Info * 1.655002e-03 a.u. (Max) * Info * Time : 12.38 sec Optimization Step 23 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674123034443 -1.417828891610 0.254838816008 S -1.673966407844 1.418028570053 0.254868193551 C 0.726605708916 0.025949244167 -0.033478759526 C -0.726676291652 -0.025829958953 -0.033467922225 C 1.559843926925 1.111165202535 -0.233067753774 C -1.560062059450 -1.110975578663 -0.233014167465 C 2.943973708623 0.781262482999 -0.164581597867 C -2.944295168458 -0.781524116082 -0.164581003198 C 3.161256121824 -0.550896803196 0.083587684577 C -3.160908360662 0.550756048410 0.083569408939 H 1.182826431001 2.113551443131 -0.442821020457 H -1.182971606104 -2.113327577573 -0.442770122884 H 3.748661764690 1.504966431139 -0.303262494885 H -3.749047325502 -1.505179518003 -0.303226909941 H 4.111522027414 -1.074688117628 0.177112500165 H -4.111096838571 1.074670944259 0.177080940008 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000149456597 0.000186146274 0.000095603546 S -0.000076600833 -0.000081825863 0.000117601414 C -0.000078318993 -0.000145011841 -0.000049231667 C 0.000076925847 0.000200362653 -0.000050414913 C -0.000037310321 0.000028392039 -0.000072821420 C -0.000039589792 0.000099689267 -0.000048155931 C -0.000145202781 -0.000119840514 0.000118065879 C -0.000035592080 -0.000058341223 0.000088210851 C 0.000221108726 -0.000105275186 -0.000018383398 C -0.000013891695 0.000021343519 -0.000036284341 H -0.000016784590 -0.000001224486 -0.000038528235 H -0.000003071284 0.000009714980 -0.000038285176 H -0.000009156152 -0.000014572243 0.000024508748 H -0.000008370058 -0.000005815849 0.000021080490 H 0.000025393801 -0.000004196989 -0.000053551677 H -0.000008905249 -0.000009638174 -0.000057948130 *** Time spent in gradient calculation: 5.81 sec *** * Info * Energy : -1104.3842058125 a.u. * Info * Gradient : 1.431763e-04 a.u. (RMS) * Info * 2.571532e-04 a.u. (Max) * Info * Time : 11.89 sec Optimization Step 24 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.671980875523 -1.417678762880 0.254672497307 S -1.672792787733 1.417865458640 0.254742592552 C 0.726598055445 0.026806587059 -0.036194466758 C -0.726530487867 -0.026044361271 -0.036138680969 C 1.560156936423 1.111940972119 -0.235035705746 C -1.559814234844 -1.111367693557 -0.234944295374 C 2.943994399393 0.781121005279 -0.165150232786 C -2.943868801745 -0.781390145251 -0.165155736128 C 3.159410021081 -0.550809661775 0.086115834900 C -3.159912932842 0.550425922093 0.086114933030 H 1.183737715739 2.114422389658 -0.445397086835 H -1.182945679857 -2.113679978486 -0.445273669016 H 3.749479786667 1.503971971278 -0.303709462459 H -3.748971726238 -1.504662138633 -0.303753373993 H 4.109162357938 -1.074935619443 0.182820324472 H -4.109903612142 1.074127482070 0.182792292523 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000072898514 -0.000138381669 0.000066727231 S 0.000042659505 0.000063534820 0.000061645557 C 0.000144319753 0.000036297975 -0.000119404345 C -0.000029060153 -0.000053142473 -0.000110710196 C 0.000023539297 0.000185195555 0.000061201284 C -0.000014227804 -0.000077610230 0.000087211050 C -0.000051342127 -0.000007103254 -0.000116815326 C 0.000004355360 -0.000012784007 -0.000124826539 C -0.000114854934 0.000024323131 0.000120964181 C 0.000080021200 -0.000026458338 0.000118384777 H -0.000005027917 0.000015735571 -0.000015836656 H 0.000006546016 -0.000003342583 -0.000009562202 H -0.000008981620 0.000006272743 -0.000011252995 H 0.000000893650 -0.000004263930 -0.000010433551 H -0.000010364763 -0.000008824734 0.000003253798 H 0.000004359082 0.000000657688 0.000001150266 *** Time spent in gradient calculation: 5.77 sec *** * Info * Energy : -1104.3842052681 a.u. * Info * Gradient : 1.189066e-04 a.u. (RMS) * Info * 1.964614e-04 a.u. (Max) * Info * Time : 11.23 sec Optimization Step 25 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.672994922378 -1.417630907513 0.256505998026 S -1.672756851138 1.417596878733 0.256429106758 C 0.726574913351 0.025966333647 -0.035547354896 C -0.726636458389 -0.026206723202 -0.035570242455 C 1.560118344145 1.110856363261 -0.235482046681 C -1.560269564597 -1.111041006424 -0.235489920430 C 2.944191428832 0.780988494440 -0.165249858099 C -2.944266250729 -0.780878249413 -0.165224557173 C 3.160290097478 -0.550779636765 0.086130767825 C -3.160157979092 0.550932867409 0.086127860148 H 1.183378806041 2.113051847716 -0.446577726209 H -1.183683773797 -2.113299544008 -0.446573188571 H 3.749272662969 1.504194642877 -0.304314038274 H -3.749477729146 -1.503945288905 -0.304252386171 H 4.110249823640 -1.074553616043 0.182738761992 H -4.110037190584 1.074851148439 0.182739372079 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000005599416 0.000035555265 0.000108014192 S 0.000003959311 -0.000010111948 0.000107948436 C -0.000022276262 -0.000044576431 -0.000113524059 C -0.000018229571 0.000050088476 -0.000116109526 C 0.000003608219 -0.000014942100 0.000018028466 C -0.000006269127 -0.000024549711 0.000008348735 C 0.000003524046 0.000012329546 -0.000006420055 C 0.000015312315 -0.000003210196 -0.000003977733 C 0.000002700251 -0.000001420999 0.000016542882 C 0.000007304045 0.000002850803 0.000019142408 H -0.000002026371 -0.000003310411 -0.000009434088 H 0.000001712173 -0.000001221846 -0.000011845900 H 0.000001506740 0.000002007330 0.000003013564 H 0.000001559795 -0.000002473183 0.000002657542 H 0.000002945528 0.000002345000 -0.000010908529 H -0.000000908776 0.000000604163 -0.000009922025 *** Time spent in gradient calculation: 5.76 sec *** * Info * Energy : -1104.3842054429 a.u. * Info * Gradient : 6.092503e-05 a.u. (RMS) * Info * 1.277599e-04 a.u. (Max) * Info * Time : 11.30 sec Optimization Step 26 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.672576623262 -1.417623207580 0.257350635935 S -1.672942085678 1.417697222366 0.257391472534 C 0.726624138021 0.026140461851 -0.035378470607 C -0.726607566440 -0.025817978818 -0.035349497076 C 1.560394343253 1.110753381618 -0.235912796537 C -1.560256337655 -1.110514999972 -0.235856066330 C 2.944369102456 0.780498519045 -0.165552397130 C -2.944317539247 -0.780590792693 -0.165540201549 C 3.160063514585 -0.551226162875 0.086400891721 C -3.160310461293 0.551083703122 0.086393742674 H 1.183911204259 2.112970050896 -0.447371887376 H -1.183588269638 -2.112664194216 -0.447292081545 H 3.749657532966 1.503407794638 -0.304960374064 H -3.749441874729 -1.503680671353 -0.304960563911 H 4.109875967881 -1.075190055898 0.183401223785 H -4.110226865007 1.074866350376 0.183367586900 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000005250999 0.000005557104 0.000117496671 S -0.000011143505 -0.000043579363 0.000116419676 C 0.000017841042 -0.000062791332 -0.000114361934 C 0.000031311974 0.000053074467 -0.000111633939 C 0.000009363329 0.000008201656 -0.000002665635 C -0.000001380306 0.000031126819 0.000007630537 C 0.000002560192 0.000013114965 0.000000788465 C -0.000013351349 -0.000012646113 -0.000000157938 C -0.000019452048 0.000004952982 -0.000000053795 C -0.000006189092 -0.000001240998 -0.000002066590 H 0.000000757636 0.000001837955 -0.000005150132 H 0.000000925493 0.000003173573 -0.000002313036 H -0.000000731338 0.000004443263 0.000002804121 H -0.000001809604 -0.000002528585 0.000003594602 H -0.000001185113 0.000002020016 -0.000003856607 H -0.000002297528 -0.000004667106 -0.000004968101 *** Time spent in gradient calculation: 5.71 sec *** * Info * Energy : -1104.3842051555 a.u. * Info * Gradient : 6.391647e-05 a.u. (RMS) * Info * 1.316803e-04 a.u. (Max) * Info * Time : 10.60 sec Optimization Step 27 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.672445542122 -1.417830059222 0.257811174073 S -1.672555984969 1.417857311433 0.257807437774 C 0.726614350063 0.025928880202 -0.035344645837 C -0.726628487809 -0.025843105087 -0.035335502055 C 1.560483763586 1.110396170658 -0.236188087269 C -1.560467981777 -1.110333185540 -0.236156095959 C 2.944422395707 0.779969267924 -0.165783175229 C -2.944426262218 -0.779977730030 -0.165766040135 C 3.160050342017 -0.551685035852 0.086566636532 C -3.160137069895 0.551666162773 0.086560542248 H 1.184105339719 2.112626061721 -0.447766138169 H -1.184046791268 -2.112550502352 -0.447714563426 H 3.749770791082 1.502767744912 -0.305409526492 H -3.749734261150 -1.502822323491 -0.305386369198 H 4.109813042840 -1.075672919028 0.183928006608 H -4.109925903888 1.075610377075 0.183907847870 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000002640615 0.000020459713 0.000118360049 S -0.000007704417 -0.000031957540 0.000118013333 C 0.000011147935 -0.000052067759 -0.000113468518 C 0.000001414874 0.000048570792 -0.000113008354 C -0.000005439139 0.000015188682 -0.000008644332 C 0.000008839066 -0.000007169250 -0.000006278248 C -0.000010511610 -0.000010179277 0.000000304600 C 0.000010579621 0.000013155895 0.000000594869 C 0.000005311548 -0.000000257511 -0.000007026822 C -0.000015446524 0.000002644576 -0.000007443478 H -0.000001467506 0.000003421028 0.000003353515 H 0.000002232017 -0.000002226504 0.000004119053 H -0.000002823251 0.000002224110 0.000001658397 H 0.000002437556 -0.000001387125 0.000001932584 H 0.000000063280 0.000002202457 0.000004633224 H -0.000001282843 -0.000002609235 0.000004379153 *** Time spent in gradient calculation: 5.81 sec *** * Info * Energy : -1104.3842050015 a.u. * Info * Gradient : 6.214916e-05 a.u. (RMS) * Info * 1.253413e-04 a.u. (Max) * Info * Time : 10.22 sec Optimization Step 28 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.672027620387 -1.418474594855 0.257925656271 S -1.671743784303 1.418490463466 0.257850890931 C 0.726599864861 0.025486529310 -0.035480765534 C -0.726670747650 -0.025698691493 -0.035500240570 C 1.560854769026 1.109624677592 -0.236404438262 C -1.561054513576 -1.109760062965 -0.236405433929 C 2.944717501248 0.778839833846 -0.165953438430 C -2.944869606060 -0.778800763688 -0.165936551703 C 3.159935598769 -0.552832811021 0.086608616051 C -3.159707187087 0.552944135390 0.086601829085 H 1.184784768735 2.111980121487 -0.447915485243 H -1.185118737777 -2.112169901003 -0.447903757717 H 3.750270170966 1.501387664622 -0.305701541018 H -3.750568040435 -1.501197354557 -0.305644959697 H 4.109528849980 -1.077064571268 0.184313046839 H -4.109200722502 1.077348095551 0.184321253341 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000003457532 0.000041863134 0.000118205774 S 0.000024682298 0.000011148544 0.000122840123 C -0.000012077922 -0.000037496911 -0.000113449300 C -0.000027410622 0.000056440053 -0.000115211339 C -0.000013028533 -0.000016745244 -0.000006404590 C -0.000009122544 0.000011729823 -0.000009774404 C 0.000007417258 -0.000008386071 -0.000001619444 C -0.000036762552 -0.000028954201 -0.000007470123 C 0.000016800061 0.000004404717 -0.000015712660 C 0.000047121142 -0.000024824513 -0.000017395664 H -0.000001807485 0.000000185393 0.000014600201 H -0.000003624237 -0.000002708752 0.000012413915 H -0.000001005908 0.000001085381 -0.000002689983 H -0.000000751242 -0.000006991648 -0.000004281157 H 0.000001205850 0.000005316025 0.000013512747 H 0.000004949735 -0.000006125664 0.000013884334 *** Time spent in gradient calculation: 5.84 sec *** * Info * Energy : -1104.3842049007 a.u. * Info * Gradient : 6.661347e-05 a.u. (RMS) * Info * 1.311887e-04 a.u. (Max) * Info * Time : 10.84 sec Optimization Step 29 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.670970346905 -1.419730118963 0.257742241877 S -1.670611883414 1.419700705556 0.257642136267 C 0.726617698791 0.024893557430 -0.035805112173 C -0.726696058285 -0.025216529102 -0.035833066835 C 1.561680077301 1.108413792876 -0.236635772431 C -1.561901075304 -1.108646603597 -0.236652161870 C 2.945301564845 0.776613066983 -0.166030543167 C -2.945431356008 -0.776499463764 -0.166007291261 C 3.159556479307 -0.555204623046 0.086562551612 C -3.159318690259 0.555388974578 0.086557974216 H 1.186365236779 2.111075661072 -0.448026494669 H -1.186789111081 -2.111390111493 -0.448030633928 H 3.751383255944 1.498562819513 -0.305816157031 H -3.751698699774 -1.498251390654 -0.305748221088 H 4.108753462538 -1.080110170516 0.184512205182 H -4.108396003498 1.080503785068 0.184526331132 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000000178972 0.000054496882 0.000118657618 S 0.000021808311 -0.000006144394 0.000120344728 C -0.000011586406 -0.000033368005 -0.000119774841 C -0.000043120553 0.000046564855 -0.000121955984 C -0.000024514590 -0.000020602554 -0.000011310228 C 0.000011761189 -0.000016311214 -0.000021956369 C 0.000006504564 -0.000017390823 0.000010243269 C -0.000004015085 0.000007817004 0.000009752288 C 0.000033156852 0.000003956541 -0.000023304467 C 0.000006534688 -0.000012545779 -0.000021772301 H -0.000002693861 0.000000261905 0.000022087607 H -0.000000220043 -0.000005633379 0.000018941347 H -0.000001665447 -0.000001030192 -0.000009275687 H 0.000003520359 -0.000002265516 -0.000010518753 H 0.000002404002 0.000005274005 0.000019999636 H 0.000002342552 -0.000003140928 0.000021278235 *** Time spent in gradient calculation: 5.82 sec *** * Info * Energy : -1104.3842048905 a.u. * Info * Gradient : 6.779563e-05 a.u. (RMS) * Info * 1.374807e-04 a.u. (Max) * Info * Time : 10.78 sec Optimization Step 30 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.668904684437 -1.422070805591 0.257520154108 S -1.668692790545 1.422013262980 0.257446781944 C 0.726662999889 0.023913009221 -0.036092262169 C -0.726718025540 -0.024164047921 -0.036110206109 C 1.563262850176 1.106259108377 -0.236879464618 C -1.563390002576 -1.106460835430 -0.236888015961 C 2.946396502959 0.772467990349 -0.166144331723 C -2.946435143942 -0.772325352386 -0.166115272719 C 3.158728889545 -0.559661842279 0.086440970451 C -3.158644073459 0.559832945313 0.086436811562 H 1.189394270763 2.109445946617 -0.448351946693 H -1.189683665022 -2.109714337775 -0.448345904322 H 3.753522992255 1.493234147590 -0.306009414361 H -3.753681148103 -1.492960209248 -0.305950114044 H 4.107168270864 -1.085948917462 0.184319260349 H -4.107013297642 1.086247058744 0.184318503288 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000004868502 0.000046757962 0.000118480353 S 0.000005007234 -0.000034600688 0.000116302529 C -0.000000519000 -0.000042460014 -0.000123638946 C -0.000038713561 0.000040267363 -0.000125334591 C -0.000023777277 -0.000009961646 -0.000014619360 C 0.000030641346 -0.000043170216 -0.000027423359 C 0.000001490685 -0.000015741148 0.000023979859 C 0.000038652395 0.000046129687 0.000030739620 C 0.000029895766 0.000004432516 -0.000021100459 C -0.000044984474 0.000007107463 -0.000017275801 H -0.000002479574 0.000002061212 0.000018805231 H 0.000004446528 -0.000007400121 0.000016541381 H -0.000002476466 -0.000001543433 -0.000014451991 H 0.000007721049 0.000003606654 -0.000014400522 H 0.000002008365 0.000003642819 0.000016680033 H -0.000002036410 0.000000845961 0.000018153461 *** Time spent in gradient calculation: 5.72 sec *** * Info * Energy : -1104.3842050078 a.u. * Info * Gradient : 7.172446e-05 a.u. (RMS) * Info * 1.372187e-04 a.u. (Max) * Info * Time : 10.65 sec Optimization Step 31 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.668904684437 -1.422070805591 0.257520154108 S -1.668692790545 1.422013262980 0.257446781944 C 0.726662999889 0.023913009221 -0.036092262169 C -0.726718025540 -0.024164047921 -0.036110206109 C 1.563262850176 1.106259108377 -0.236879464618 C -1.563390002576 -1.106460835430 -0.236888015961 C 2.946396502959 0.772467990349 -0.166144331723 C -2.946435143942 -0.772325352386 -0.166115272719 C 3.158728889545 -0.559661842279 0.086440970451 C -3.158644073459 0.559832945313 0.086436811562 H 1.189394270763 2.109445946617 -0.448351946693 H -1.189683665022 -2.109714337775 -0.448345904322 H 3.753522992255 1.493234147590 -0.306009414361 H -3.753681148103 -1.492960209248 -0.305950114044 H 4.107168270864 -1.085948917462 0.184319260349 H -4.107013297642 1.086247058744 0.184318503288 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000004868562 0.000046757962 0.000118480353 S 0.000005007234 -0.000034600688 0.000116302543 C -0.000000519000 -0.000042460014 -0.000123638946 C -0.000038713561 0.000040267363 -0.000125334591 C -0.000023777277 -0.000009961646 -0.000014619359 C 0.000030641346 -0.000043170216 -0.000027423359 C 0.000001490688 -0.000015741148 0.000023979859 C 0.000038652395 0.000046129687 0.000030739620 C 0.000029895766 0.000004432516 -0.000021100459 C -0.000044984474 0.000007107463 -0.000017275801 H -0.000002479574 0.000002061212 0.000018805231 H 0.000004446528 -0.000007400121 0.000016541381 H -0.000002476466 -0.000001543433 -0.000014451991 H 0.000007721049 0.000003606654 -0.000014400522 H 0.000002008365 0.000003642819 0.000016680033 H -0.000002036410 0.000000845961 0.000018153461 *** Time spent in gradient calculation: 5.76 sec *** * Info * Energy : -1104.3842050078 a.u. * Info * Gradient : 7.172446e-05 a.u. (RMS) * Info * 1.372187e-04 a.u. (Max) * Info * Time : 6.48 sec Optimization Step 32 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.658784142476 -1.400225011519 0.334695131551 S -1.659221486468 1.400441671743 0.334750837583 C 0.726796997602 0.021158881779 -0.084738513221 C -0.726779695230 -0.020624438977 -0.084672557161 C 1.568254850537 1.096441594646 -0.302569562843 C -1.568130594512 -1.096005100970 -0.302416379469 C 2.948791882219 0.768150163520 -0.176894634615 C -2.948853386683 -0.768435576582 -0.176840871651 C 3.153343924424 -0.548561622042 0.151667152346 C -3.153509889432 0.548267972756 0.151672789748 H 1.200351177552 2.089275963640 -0.566795790084 H -1.199914283794 -2.088728590434 -0.566597681258 H 3.759664839991 1.482503521748 -0.327593925544 H -3.759514135536 -1.483040894636 -0.327529448670 H 4.098369993926 -1.067219216141 0.306613181500 H -4.098652385448 1.066712142510 0.306602407575 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000253048984 0.000438434550 0.002152929243 S 0.000265311068 -0.000441427255 0.002159387072 C -0.000557040289 -0.001530978278 -0.003325808072 C 0.000630626241 0.001543121946 -0.003318011936 C 0.000122611302 0.000414049544 0.001653760392 C -0.000148613031 -0.000291062553 0.001688517864 C 0.000009424088 -0.000150108022 -0.000415826389 C -0.000118406993 0.000061347158 -0.000434588613 C 0.000110739135 0.000189054217 -0.000728866539 C -0.000043936054 -0.000225107384 -0.000743960618 H 0.000113684696 0.000118340724 0.000323090283 H -0.000121406650 -0.000107105218 0.000328338111 H -0.000028026367 0.000041189347 0.000148675117 H 0.000015198282 -0.000048631216 0.000147454747 H -0.000080093264 0.000002845967 0.000181851755 H 0.000083028619 -0.000013932808 0.000178246174 *** Time spent in gradient calculation: 5.78 sec *** * Info * Energy : -1104.3838526819 a.u. * Info * Gradient : 1.680444e-03 a.u. (RMS) * Info * 3.713236e-03 a.u. (Max) * Info * Time : 12.89 sec Optimization Step 33 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.655375527195 -1.384086144821 0.395813563292 S -1.654886673555 1.383744713515 0.395616453903 C 0.727254584090 0.017783592740 -0.092865290224 C -0.727338633011 -0.018601630144 -0.092977589984 C 1.571062450086 1.081489812599 -0.352526450244 C -1.571218922111 -1.082230319819 -0.352667968043 C 2.949722522661 0.762656736255 -0.186772578292 C -2.949538205619 -0.762063196998 -0.186690124019 C 3.151303967127 -0.536594937093 0.207316828553 C -3.151319328304 0.537175952220 0.207344285994 H 1.205619896026 2.058775345724 -0.672359611921 H -1.206281320189 -2.059727794201 -0.672473559699 H 3.762167011334 1.469895825031 -0.360929847421 H -3.762269464743 -1.468964766626 -0.360788446874 H 4.094908306124 -1.046175483435 0.397536119788 H -4.094789949361 1.047030171083 0.397545887658 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000111900967 0.000384709157 0.001099587741 S -0.000169748729 -0.000432245699 0.001079155786 C -0.000948102183 -0.002138858149 -0.002292263974 C 0.000831965902 0.002093504601 -0.002311168253 C -0.000007374324 0.000335116473 0.000868128001 C 0.000086795709 -0.000588750899 0.000784925591 C -0.000185391835 -0.000222482931 0.000025892802 C 0.000448865414 0.000448841005 0.000080823214 C 0.000450014039 0.000230423176 0.000154294558 C -0.000658219575 -0.000134747572 0.000197068291 H 0.000111823566 0.000052749165 -0.000028889302 H -0.000089448185 -0.000073960329 -0.000038957187 H -0.000038283686 -0.000009571289 -0.000011279974 H 0.000067620533 0.000031341288 -0.000006549613 H -0.000046432962 0.000001374144 0.000190142204 H 0.000033865969 0.000022573683 0.000199813847 *** Time spent in gradient calculation: 5.84 sec *** * Info * Energy : -1104.3836586665 a.u. * Info * Gradient : 1.301744e-03 a.u. (RMS) * Info * 3.275376e-03 a.u. (Max) * Info * Time : 12.27 sec Optimization Step 34 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.655485503772 -1.366940188050 0.463596958489 S -1.656483131226 1.367969913008 0.463946494218 C 0.728005065202 0.020630844346 -0.063808245126 C -0.727936838684 -0.018649271148 -0.063524560410 C 1.570949678673 1.071988510056 -0.370520250225 C -1.570875013624 -1.070156642838 -0.369957139676 C 2.950650608266 0.757091151712 -0.204521014694 C -2.951427700957 -0.758630878383 -0.204614136175 C 3.150307891838 -0.529734892352 0.230332062836 C -3.150009581582 0.528370804314 0.230227379697 H 1.202983893484 2.035377398128 -0.727400862438 H -1.201727332924 -2.033068127808 -0.726804722397 H 3.763881701437 1.453941479383 -0.413813702180 H -3.764083184366 -1.456220857106 -0.413905291879 H 4.094877328766 -1.037243087746 0.421580179280 H -4.094802301118 1.035377435216 0.421541120056 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000107575559 -0.000101369654 0.001280436054 S 0.000303521582 0.000293718504 0.001358375612 C -0.000127722751 -0.001588525564 -0.001571168714 C 0.000390047987 0.001738162800 -0.001526703790 C 0.000248778964 -0.000026002621 0.000326696755 C -0.000501140611 0.000704774558 0.000576038100 C 0.000312189790 0.000602646829 0.000352647955 C -0.001067867690 -0.001261431515 0.000163488998 C -0.000555370728 0.000319235121 0.000044276450 C 0.001213078825 -0.000604262256 -0.000087827216 H 0.000095458745 -0.000034954155 -0.000238183129 H -0.000163686528 0.000089854599 -0.000213299004 H 0.000029033567 0.000047246047 -0.000098052913 H -0.000111349980 -0.000113252793 -0.000116669385 H -0.000072793544 -0.000071642493 -0.000117976320 H 0.000115679023 0.000005680102 -0.000146240731 *** Time spent in gradient calculation: 5.72 sec *** * Info * Energy : -1104.3835721922 a.u. * Info * Gradient : 1.153920e-03 a.u. (RMS) * Info * 2.346097e-03 a.u. (Max) * Info * Time : 12.12 sec Optimization Step 35 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.664407146497 -1.350049919320 0.527198100039 S -1.663148326340 1.348121243266 0.526447575562 C 0.728499983661 0.022825279196 -0.022365236167 C -0.728627310778 -0.026281345095 -0.022836998237 C 1.564902962087 1.064051856179 -0.374719434236 C -1.564775476267 -1.067407386352 -0.375597389580 C 2.946525277198 0.747120273135 -0.226846506534 C -2.944766558541 -0.744064674611 -0.226378769894 C 3.157081653255 -0.526802609772 0.240092673232 C -3.158297499300 0.529400742402 0.240395559541 H 1.190399305111 2.015937486456 -0.754782315436 H -1.192372137873 -2.020190713167 -0.755659604022 H 3.756657247196 1.435401149050 -0.472975789851 H -3.755744073685 -1.431213341097 -0.472486127242 H 4.105470718497 -1.030264719212 0.423683012906 H -4.106448690426 1.033540437196 0.423733032711 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000362994281 0.000919088365 0.001185453233 S -0.000824845333 -0.001417504927 0.000971578335 C 0.000481640978 -0.000626420568 -0.001271725674 C -0.000929079218 0.000288165644 -0.001354530886 C -0.000411845265 0.000726185355 -0.000165912560 C 0.000954813862 -0.002058083511 -0.000676821455 C -0.000965137221 -0.000648702827 0.000508220708 C 0.002564859548 0.002048827579 0.000971165858 C 0.000820663968 -0.000496511877 0.000303122389 C -0.002270671406 0.001094807744 0.000573700459 H -0.000147389393 -0.000022442629 -0.000237504215 H 0.000293217243 -0.000082150460 -0.000282293166 H -0.000072555907 -0.000110562962 -0.000041118797 H 0.000242366667 0.000254129991 0.000010120130 H 0.000098879979 -0.000203144943 -0.000282728383 H -0.000198108717 0.000334507886 -0.000223934402 *** Time spent in gradient calculation: 5.71 sec *** * Info * Energy : -1104.3834400465 a.u. * Info * Gradient : 1.563640e-03 a.u. (RMS) * Info * 3.423355e-03 a.u. (Max) * Info * Time : 11.93 sec Optimization Step 36 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.661150950049 -1.349155020217 0.525172434246 S -1.660700814918 1.349241421722 0.525061476477 C 0.728472954738 0.021189095614 -0.035449797849 C -0.728595684329 -0.021475007476 -0.035537686609 C 1.568898607026 1.060531216770 -0.384305262812 C -1.569216593006 -1.060707632879 -0.384378966306 C 2.950392496923 0.747135191503 -0.227932799101 C -2.950658541017 -0.747142159210 -0.227923841703 C 3.155194230435 -0.524169617866 0.248249085036 C -3.154779068222 0.524314454465 0.248186048255 H 1.196712018710 2.012846411978 -0.765341689586 H -1.197196887782 -2.013107480379 -0.765376019821 H 3.761882787671 1.435874520382 -0.468399089285 H -3.762374016180 -1.435674675816 -0.468253690391 H 4.101972840132 -1.024654428338 0.447209838004 H -4.101398200809 1.025068807743 0.447203761967 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000069468756 0.000752730894 0.001086817276 S -0.000014508423 -0.000647369041 0.001119639396 C -0.000266319033 -0.001259263516 -0.001359185994 C 0.000202792368 0.001296383598 -0.001371165261 C 0.000003848383 -0.000195963479 0.000380080991 C -0.000049369437 0.000201211187 0.000370107324 C 0.000094283058 -0.000023930518 -0.000265899822 C -0.000172428775 -0.000062552206 -0.000284340047 C 0.000168120526 0.000030019725 0.000304033191 C -0.000032651575 -0.000071930562 0.000282019024 H -0.000019461613 -0.000075685539 -0.000046760906 H 0.000010156352 0.000071970900 -0.000050155518 H 0.000031486074 -0.000023431832 -0.000021552835 H -0.000037393171 0.000010015336 -0.000025304184 H 0.000034444176 0.000007883066 -0.000066230539 H -0.000022456036 -0.000010171590 -0.000066878957 *** Time spent in gradient calculation: 5.82 sec *** * Info * Energy : -1104.3834399364 a.u. * Info * Gradient : 8.413956e-04 a.u. (RMS) * Info * 1.897849e-03 a.u. (Max) * Info * Time : 12.22 sec Optimization Step 37 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.656722964620 -1.347821647160 0.527102571198 S -1.657374627286 1.347947944214 0.527176251441 C 0.728499188175 0.022301076923 -0.041412473020 C -0.728399605564 -0.021685126449 -0.041301334620 C 1.569289166746 1.061476847725 -0.390610209500 C -1.569008934086 -1.061003665505 -0.390397882082 C 2.949599390941 0.747344224400 -0.226377931936 C -2.949500945014 -0.747546340764 -0.226285841486 C 3.151335165307 -0.523615976631 0.252139980618 C -3.151790054295 0.523327821277 0.252191948867 H 1.198879991171 2.013561076273 -0.774113646328 H -1.198260845634 -2.012968493578 -0.773848744931 H 3.762614984317 1.435306673950 -0.463849987656 H -3.762201611287 -1.435868418862 -0.463798516812 H 4.097034238185 -1.023761256440 0.456853982632 H -4.097682501547 1.023130671083 0.456862588323 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000172780580 0.000168377470 0.001484084226 S 0.000146784657 -0.000253019201 0.001462474820 C 0.000252272849 -0.001112654603 -0.001338475283 C -0.000137784515 0.001091432011 -0.001323904139 C 0.000082306805 0.000374436500 -0.000093376570 C -0.000070104707 -0.000277340514 -0.000052433661 C -0.000070567038 0.000045078653 -0.000011582881 C 0.000039168219 -0.000052215188 -0.000016060646 C -0.000309982846 0.000077776142 -0.000007449003 C 0.000254599515 -0.000070834533 -0.000006794171 H 0.000004180699 0.000035188751 -0.000044688884 H -0.000003073132 -0.000023438643 -0.000036352300 H -0.000023360589 0.000027553639 0.000011963571 H 0.000016420822 -0.000023808075 0.000013426364 H -0.000040610745 -0.000033243149 -0.000026519488 H 0.000032522095 0.000026786711 -0.000029720169 *** Time spent in gradient calculation: 5.72 sec *** * Info * Energy : -1104.3834010083 a.u. * Info * Gradient : 8.283617e-04 a.u. (RMS) * Info * 1.758738e-03 a.u. (Max) * Info * Time : 11.41 sec Optimization Step 38 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.658907554854 -1.346150657714 0.532736836042 S -1.658928637758 1.346202207105 0.532703957026 C 0.728604146393 0.021260242424 -0.038920404206 C -0.728640462248 -0.021237115526 -0.038913266886 C 1.569525863187 1.058874496929 -0.391790005932 C -1.569565953680 -1.058869323269 -0.391723795234 C 2.950332765111 0.746320092575 -0.227945202562 C -2.950374363775 -0.746317558135 -0.227896562779 C 3.153557767731 -0.523185784891 0.253669298084 C -3.153569238573 0.523205361370 0.253683051803 H 1.198506439545 2.009785529232 -0.777516092293 H -1.198546118723 -2.009796905876 -0.777408952026 H 3.762637361662 1.434151246533 -0.468234271405 H -3.762683051961 -1.434151750832 -0.468163842378 H 4.099695589367 -1.022253234606 0.459091406676 H -4.099702197846 1.022283493782 0.459098009016 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000012176842 0.000607045799 0.001375765625 S 0.000013980517 -0.000600645338 0.001377778218 C -0.000021454181 -0.001286838351 -0.001356442424 C 0.000019329781 0.001288443108 -0.001357874165 C 0.000005995286 -0.000023104888 -0.000027611855 C -0.000008764342 0.000025582547 -0.000024182315 C -0.000010816597 0.000018598812 0.000068354874 C 0.000004614805 -0.000023055584 0.000064822737 C 0.000044872294 -0.000027611720 -0.000046787481 C -0.000035573225 0.000022860086 -0.000047276878 H -0.000004881230 -0.000010807422 -0.000016608270 H 0.000004196086 0.000010634586 -0.000016383591 H 0.000001092687 0.000006324893 0.000025527079 H -0.000001451494 -0.000006918635 0.000024650875 H 0.000006198816 -0.000003786614 -0.000029463566 H -0.000005167855 0.000003276215 -0.000029400527 *** Time spent in gradient calculation: 5.93 sec *** * Info * Energy : -1104.3833810747 a.u. * Info * Gradient : 8.495136e-04 a.u. (RMS) * Info * 1.871973e-03 a.u. (Max) * Info * Time : 11.56 sec Optimization Step 39 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.658809271593 -1.345211514591 0.536014379314 S -1.658731024780 1.345215429514 0.535954132885 C 0.728641830521 0.021326617654 -0.037878512174 C -0.728691000075 -0.021434410404 -0.037894273601 C 1.569514395482 1.058245137525 -0.392786170361 C -1.569589367785 -1.058346023501 -0.392769265159 C 2.950364270311 0.745591667036 -0.229340114113 C -2.950392956443 -0.745519068213 -0.229278181164 C 3.153415631855 -0.522634387512 0.255739457099 C -3.153397191208 0.522737314680 0.255745227699 H 1.198446598739 2.008502457717 -0.780063679623 H -1.198597855767 -2.008647418350 -0.780016734148 H 3.762738005983 1.432608795684 -0.471730014575 H -3.762822879226 -1.432484010444 -0.471622176043 H 4.099528108943 -1.021180223964 0.462551852529 H -4.099477547378 1.021349615019 0.462546785815 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023917540 0.000555247162 0.001321098678 S 0.000022171571 -0.000548681911 0.001322261611 C 0.000026361712 -0.001234362411 -0.001349891364 C -0.000047635360 0.001232720102 -0.001353530922 C 0.000003049784 0.000009658772 0.000052483252 C 0.000001853902 -0.000038601677 0.000039140963 C 0.000010430580 -0.000007630904 -0.000072607113 C 0.000012629848 0.000024622342 -0.000064936891 C -0.000003242771 0.000011553611 0.000053072515 C -0.000006269083 -0.000005459781 0.000055605254 H -0.000004386258 -0.000006896206 -0.000004221240 H 0.000005979657 0.000004069169 -0.000005927500 H 0.000003977519 0.000000035433 -0.000002075355 H -0.000000950438 0.000001107926 -0.000001705304 H 0.000002960586 0.000004983140 -0.000002455483 H -0.000003018812 -0.000002373589 -0.000001396587 *** Time spent in gradient calculation: 5.94 sec *** * Info * Energy : -1104.3833684114 a.u. * Info * Gradient : 8.226192e-04 a.u. (RMS) * Info * 1.831369e-03 a.u. (Max) * Info * Time : 11.79 sec Optimization Step 40 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.658492420701 -1.344912806408 0.536841179875 S -1.658589498791 1.344993846115 0.536826797719 C 0.728669549873 0.021360088996 -0.038278286180 C -0.728686244772 -0.021232660795 -0.038252218900 C 1.569664543431 1.058060394243 -0.393516435771 C -1.569675805968 -1.057957939932 -0.393430233947 C 2.950392200461 0.745391506162 -0.229060664891 C -2.950446325894 -0.745454687947 -0.229008062417 C 3.153262467998 -0.522707273962 0.256416751269 C -3.153301848808 0.522663044635 0.256424584781 H 1.198836904538 2.008204306774 -0.781313450319 H -1.198786798050 -2.008089599460 -0.781193406578 H 3.762897816297 1.432274321410 -0.471375392277 H -3.762913467038 -1.432395825846 -0.471294465472 H 4.099267348434 -1.021208269819 0.463829941571 H -4.099324369035 1.021132472874 0.463828365053 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000021424828 0.000557335494 0.001355224379 S 0.000027835893 -0.000555447392 0.001357066948 C 0.000058219429 -0.001244815475 -0.001358136834 C -0.000040646493 0.001249133322 -0.001355124630 C -0.000011103096 0.000038298737 -0.000007972653 C 0.000002033452 -0.000005730139 0.000005097830 C -0.000026202835 -0.000019303520 -0.000002737459 C -0.000005534281 -0.000006832274 -0.000011450078 C 0.000015102496 -0.000007895031 0.000007497787 C 0.000006893546 -0.000002501669 0.000002194469 H -0.000003949580 0.000001048728 -0.000004163066 H 0.000001314047 0.000001898696 -0.000002621078 H -0.000002599894 -0.000000011863 0.000002817899 H -0.000001065207 -0.000002267700 0.000002028285 H 0.000001606543 -0.000000504884 -0.000001696619 H -0.000000481112 -0.000002405406 -0.000003132315 *** Time spent in gradient calculation: 6.10 sec *** * Info * Energy : -1104.3833612108 a.u. * Info * Gradient : 8.328405e-04 a.u. (RMS) * Info * 1.843461e-03 a.u. (Max) * Info * Time : 11.66 sec Optimization Step 41 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.658449970779 -1.344879889661 0.537654018021 S -1.658377320867 1.344819863751 0.537574539395 C 0.728670828967 0.021116067436 -0.038147644266 C -0.728712618069 -0.021300922543 -0.038169959846 C 1.569777856013 1.057621337806 -0.393678310625 C -1.569820059802 -1.057807648270 -0.393677489542 C 2.950559358648 0.745314979132 -0.228933336416 C -2.950511491824 -0.745146609960 -0.228857851564 C 3.153174639319 -0.522666659241 0.256950667791 C -3.153235446600 0.522837363331 0.256973287553 H 1.198947422281 2.007628470284 -0.781798131406 H -1.199113964453 -2.007880541001 -0.781765270498 H 3.763072594394 1.432134835153 -0.471420370871 H -3.763085657278 -1.431900375068 -0.471308053195 H 4.099141065277 -1.021100235271 0.464687388266 H -4.099177792633 1.021331251529 0.464690020626 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000041610646 0.000542027921 0.001374073663 S 0.000020826577 -0.000560765432 0.001365118761 C 0.000037165971 -0.001263349354 -0.001354252914 C -0.000065174532 0.001248197488 -0.001359379429 C 0.000011206207 -0.000042824840 0.000005384763 C 0.000014953953 -0.000027320954 -0.000022769617 C 0.000056338394 0.000055600459 -0.000004525327 C 0.000022400107 0.000012264096 0.000018017584 C -0.000052618785 0.000018987952 -0.000023689994 C -0.000014810221 0.000009615353 -0.000009270248 H 0.000004975699 -0.000003140453 0.000001066467 H 0.000002087895 -0.000002667391 -0.000001758783 H 0.000005561812 0.000006782334 -0.000000323293 H 0.000002990474 -0.000000120295 0.000001935923 H -0.000003360257 0.000005913531 -0.000003973100 H -0.000000945131 0.000000805508 -0.000000763357 *** Time spent in gradient calculation: 5.91 sec *** * Info * Energy : -1104.3833570668 a.u. * Info * Gradient : 8.373570e-04 a.u. (RMS) * Info * 1.852413e-03 a.u. (Max) * Info * Time : 11.11 sec Optimization Step 42 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.658384516795 -1.344732034563 0.538249008537 S -1.658353454144 1.344762150991 0.538202536114 C 0.728678427859 0.021168543812 -0.037934234781 C -0.728719623643 -0.021206988694 -0.037935956529 C 1.569803172500 1.057542159479 -0.393766331151 C -1.569862867155 -1.057583544836 -0.393724667691 C 2.950528297091 0.745013763922 -0.228938160306 C -2.950568852106 -0.744982539538 -0.228884174180 C 3.153217666018 -0.522783978721 0.257393144393 C -3.153208684664 0.522842348778 0.257399689741 H 1.199065602264 2.007482371872 -0.782143185433 H -1.199160680885 -2.007551685042 -0.782069221196 H 3.763086551552 1.431679755105 -0.471697347426 H -3.763157628736 -1.431626471287 -0.471602886686 H 4.099164485933 -1.021192295847 0.465294725756 H -4.099136465130 1.021289370529 0.465294208741 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023957927 0.000561535156 0.001361541241 S 0.000025658938 -0.000554383886 0.001363366404 C 0.000050626152 -0.001251928318 -0.001358363113 C -0.000061159798 0.001253230515 -0.001359857852 C -0.000011182180 0.000001400004 -0.000005909769 C 0.000010779140 -0.000011394005 -0.000010042998 C 0.000003131676 0.000004087597 0.000002987900 C 0.000001365932 -0.000001881522 0.000003777862 C 0.000000402591 0.000000064245 -0.000005092217 C 0.000002917415 -0.000000130862 -0.000004832704 H -0.000000028147 0.000000485770 0.000000505733 H 0.000000088380 -0.000001633566 -0.000000244498 H 0.000000094607 0.000000822560 -0.000001322209 H 0.000000697943 -0.000001004556 -0.000001420996 H 0.000000481713 0.000001960348 -0.000000291433 H 0.000000080184 -0.000001237447 0.000000104905 *** Time spent in gradient calculation: 5.83 sec *** * Info * Energy : -1104.3833547770 a.u. * Info * Gradient : 8.357509e-04 a.u. (RMS) * Info * 1.850281e-03 a.u. (Max) * Info * Time : 10.41 sec Optimization Step 43 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.658206743318 -1.344773875105 0.538748423395 S -1.658310482678 1.344827843374 0.538732537521 C 0.728698344560 0.021173953740 -0.037648718147 C -0.728710672824 -0.021073309699 -0.037623060747 C 1.569928995878 1.057410754637 -0.393625857858 C -1.569924452891 -1.057339008981 -0.393544906581 C 2.950604647037 0.744698883915 -0.228726004167 C -2.950626467849 -0.744725088936 -0.228666070207 C 3.153140280613 -0.523041779865 0.257819955048 C -3.153214760199 0.523023595878 0.257833388939 H 1.199317573690 2.007347880807 -0.782132838033 H -1.199268354667 -2.007271295160 -0.782017986192 H 3.763255648337 1.431214433939 -0.471598479646 H -3.763238573928 -1.431296178452 -0.471513718348 H 4.099022994528 -1.021534059601 0.465813519008 H -4.099119880560 1.021479775638 0.465811490273 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000024062428 0.000555036221 0.001361837789 S 0.000022436273 -0.000564355936 0.001359877543 C 0.000064669924 -0.001253227497 -0.001361410644 C -0.000048838325 0.001252090721 -0.001358733216 C -0.000013804991 0.000015109287 -0.000011298861 C 0.000013340164 0.000001544210 -0.000004170190 C -0.000005306598 -0.000003100234 0.000004007293 C -0.000004047731 -0.000002634760 0.000001770696 C 0.000001310099 -0.000000105165 -0.000001593901 C -0.000003214156 -0.000000762900 -0.000002622889 H -0.000000144615 0.000002246912 0.000000160567 H -0.000000226048 -0.000000464981 0.000001329407 H -0.000001307210 0.000000267940 -0.000002497354 H -0.000000198340 -0.000000337631 -0.000002414760 H 0.000000111072 0.000000745375 0.000000695785 H -0.000000721821 -0.000002045384 -0.000000025933 *** Time spent in gradient calculation: 5.84 sec *** * Info * Energy : -1104.3833534647 a.u. * Info * Gradient : 8.357953e-04 a.u. (RMS) * Info * 1.851540e-03 a.u. (Max) * Info * Time : 10.47 sec Optimization Step 44 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.657630728291 -1.345368275884 0.540277970738 S -1.657813192166 1.345477440094 0.540279307026 C 0.728719569476 0.020946630582 -0.036245301891 C -0.728717505862 -0.020716719279 -0.036200466134 C 1.570366816196 1.056793972204 -0.392344844362 C -1.570340870977 -1.056603926519 -0.392232007001 C 2.950887310039 0.743403936443 -0.227401014931 C -2.950940395702 -0.743518628003 -0.227348035269 C 3.152943398938 -0.524344252553 0.259319148041 C -3.153023205512 0.524239831266 0.259329363804 H 1.200198316263 2.006882123503 -0.780908465652 H -1.200051111499 -2.006655055618 -0.780761078521 H 3.763835585489 1.429515679764 -0.470413352253 H -3.763804622637 -1.429741655482 -0.470338104971 H 4.098611447302 -1.023234870431 0.467341977003 H -4.098734459499 1.023049226253 0.467343428277 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000015252898 0.000557844670 0.001356301866 S 0.000022559847 -0.000562700368 0.001356482963 C 0.000080747771 -0.001245051212 -0.001363421461 C -0.000044948151 0.001249799654 -0.001356853065 C -0.000027947379 0.000038500951 -0.000022892866 C 0.000015194492 0.000017992672 -0.000000241302 C -0.000031378694 -0.000029358798 0.000011134870 C -0.000018059843 -0.000009855676 -0.000002319449 C 0.000024533363 -0.000005981311 0.000009029560 C 0.000003162526 -0.000008578281 0.000001462025 H -0.000001392514 0.000005764637 0.000001096560 H -0.000002353334 -0.000000397575 0.000004008206 H -0.000004718305 -0.000002563190 -0.000004649387 H -0.000001229645 -0.000000394304 -0.000005570931 H 0.000001400645 -0.000002588102 0.000001852206 H -0.000000318955 -0.000002427340 -0.000000508876 *** Time spent in gradient calculation: 5.92 sec *** * Info * Energy : -1104.3833527026 a.u. * Info * Gradient : 8.342486e-04 a.u. (RMS) * Info * 1.848132e-03 a.u. (Max) * Info * Time : 10.38 sec Optimization Step 45 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.654371112766 -1.349096172992 0.548228091669 S -1.654917392566 1.349347211788 0.548352323458 C 0.728816290761 0.019510674866 -0.028354360887 C -0.728736969642 -0.018799693634 -0.028219961604 C 1.572870290803 1.053307967779 -0.384648832295 C -1.572699671465 -1.052700927698 -0.384397254337 C 2.952575026076 0.736310417748 -0.219671851309 C -2.952665287322 -0.736695162329 -0.219622784131 C 3.151718665621 -0.531788350325 0.267316744138 C -3.151932221374 0.531392924421 0.267326437630 H 1.205103156804 2.004352011347 -0.773165882432 H -1.204528757389 -2.003592396914 -0.772874306621 H 3.767184732165 1.420328969800 -0.463004744219 H -3.766993261140 -1.421056222418 -0.462969714964 H 4.096170683419 -1.033009009961 0.475282820007 H -4.096533970757 1.032330687907 0.475273235068 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000003572345 0.000550185617 0.001341508166 S 0.000017065132 -0.000571007749 0.001344245648 C 0.000135098733 -0.001222685958 -0.001370814833 C -0.000017730057 0.001237070119 -0.001351169665 C -0.000066654059 0.000104683840 -0.000059123909 C 0.000028354998 0.000075107656 0.000014374372 C -0.000096945923 -0.000097027161 0.000030113906 C -0.000058261328 -0.000024860592 -0.000011187877 C 0.000076343596 -0.000014202131 0.000040354745 C 0.000006565126 -0.000029823729 0.000014643169 H -0.000002748821 0.000017239388 0.000004472181 H -0.000008653321 0.000000033454 0.000014417570 H -0.000014598753 -0.000009386547 -0.000012834131 H -0.000004219470 0.000000382427 -0.000015381199 H 0.000003310898 -0.000012863078 0.000004605911 H -0.000000484210 -0.000002811339 -0.000003339716 *** Time spent in gradient calculation: 5.87 sec *** * Info * Energy : -1104.3833520838 a.u. * Info * Gradient : 8.308173e-04 a.u. (RMS) * Info * 1.841832e-03 a.u. (Max) * Info * Time : 11.70 sec Optimization Step 46 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.654371112766 -1.349096172992 0.548228091669 S -1.654917392566 1.349347211788 0.548352323458 C 0.728816290761 0.019510674866 -0.028354360887 C -0.728736969642 -0.018799693634 -0.028219961604 C 1.572870290803 1.053307967779 -0.384648832295 C -1.572699671465 -1.052700927698 -0.384397254337 C 2.952575026076 0.736310417748 -0.219671851309 C -2.952665287322 -0.736695162329 -0.219622784131 C 3.151718665621 -0.531788350325 0.267316744138 C -3.151932221374 0.531392924421 0.267326437630 H 1.205103156804 2.004352011347 -0.773165882432 H -1.204528757389 -2.003592396914 -0.772874306621 H 3.767184732165 1.420328969800 -0.463004744219 H -3.766993261140 -1.421056222418 -0.462969714964 H 4.096170683419 -1.033009009961 0.475282820007 H -4.096533970757 1.032330687907 0.475273235068 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000003572345 0.000550185617 0.001341508166 S 0.000017065132 -0.000571007728 0.001344245648 C 0.000135098733 -0.001222685958 -0.001370814833 C -0.000017730057 0.001237070118 -0.001351169665 C -0.000066654059 0.000104683840 -0.000059123909 C 0.000028354998 0.000075107656 0.000014374372 C -0.000096945923 -0.000097027161 0.000030113906 C -0.000058261328 -0.000024860592 -0.000011187877 C 0.000076343596 -0.000014202131 0.000040354745 C 0.000006565126 -0.000029823729 0.000014643169 H -0.000002748821 0.000017239388 0.000004472181 H -0.000008653321 0.000000033454 0.000014417570 H -0.000014598753 -0.000009386547 -0.000012834131 H -0.000004219470 0.000000382427 -0.000015381199 H 0.000003310898 -0.000012863078 0.000004605911 H -0.000000484210 -0.000002811339 -0.000003339716 *** Time spent in gradient calculation: 5.86 sec *** * Info * Energy : -1104.3833520838 a.u. * Info * Gradient : 8.308173e-04 a.u. (RMS) * Info * 1.841832e-03 a.u. (Max) * Info * Time : 6.59 sec Optimization Step 47 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.637475756140 -1.311109253206 0.621133365749 S -1.636667326764 1.310557273906 0.620864927312 C 0.728800479005 0.012802092688 -0.074115090579 C -0.728986379842 -0.014151802582 -0.074390826127 C 1.581030606241 1.034229835203 -0.446330048705 C -1.581291309250 -1.035417612764 -0.446862531808 C 2.956377123016 0.729724196958 -0.229546813155 C -2.956064549258 -0.728778473511 -0.229542705324 C 3.141837301727 -0.510633873130 0.329055439158 C -3.141771667855 0.511518081141 0.329126304980 H 1.222466800040 1.966962215199 -0.884599184468 H -1.223527067239 -1.968455302574 -0.885192990768 H 3.776663432069 1.403351201917 -0.482701070625 H -3.776830250982 -1.401796019091 -0.482663647491 H 4.080275759895 -0.997316251387 0.591547009468 H -4.079988800945 0.998650822954 0.591627457862 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000796184461 0.001498750259 0.003399887113 S 0.000706602080 -0.001530231643 0.003371867270 C -0.001100303716 -0.003582133089 -0.004117835146 C 0.000881461191 0.003520515185 -0.004161452926 C 0.000232260156 0.000680244017 0.001630179930 C -0.000113904572 -0.001091711287 0.001434013711 C 0.000196022240 0.000013391160 -0.000320973395 C 0.000225160692 0.000327410293 -0.000198863418 C 0.000020990530 0.000069592080 -0.001032364693 C -0.000319948072 0.000062868784 -0.000943424393 H 0.000079808196 0.000086727871 0.000213080562 H -0.000044986649 -0.000123191105 0.000191104049 H -0.000003031111 0.000093768496 0.000148406993 H 0.000051546580 -0.000063328897 0.000159130334 H -0.000105356249 0.000016767642 0.000095459228 H 0.000089879328 0.000020518836 0.000116933193 *** Time spent in gradient calculation: 5.89 sec *** * Info * Energy : -1104.3823364039 a.u. * Info * Gradient : 2.489952e-03 a.u. (RMS) * Info * 5.567667e-03 a.u. (Max) * Info * Time : 13.69 sec Optimization Step 48 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.633789094397 -1.286987673876 0.672083411113 S -1.634593581241 1.288071583654 0.672558297475 C 0.730146483396 0.007418109702 -0.084878247010 C -0.730017230494 -0.005376740062 -0.084442004639 C 1.587630049306 1.009432046499 -0.494433510606 C -1.587686256406 -1.007465823753 -0.493614079351 C 2.959473818384 0.719007206222 -0.238961019233 C -2.960504260083 -0.720682284378 -0.239214148014 C 3.140850737892 -0.491718892351 0.382549281718 C -3.140320470472 0.490278659408 0.382310343805 H 1.234713598594 1.919942209944 -0.981433644888 H -1.233574209965 -1.917472724158 -0.980596860653 H 3.782208584442 1.381829427676 -0.511832379177 H -3.782704747130 -1.384245618641 -0.512101867140 H 4.076469140780 -0.962644252940 0.681739393645 H -4.076085004621 0.960756115587 0.681626375286 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000152156754 0.001634749328 0.001757397949 S 0.000099877395 -0.001416644033 0.001861168376 C -0.001451496246 -0.004775465526 -0.003192265492 C 0.001758662234 0.004940130105 -0.003113086773 C -0.000073224703 0.000736931504 0.000882991595 C -0.000218365292 0.000023499253 0.001288474867 C -0.000561828135 -0.000593412212 0.000109653532 C -0.000345594123 -0.000157501655 -0.000188206381 C 0.001131364245 0.000037371008 0.000297864886 C -0.000359953680 -0.000344837378 0.000075512894 H 0.000018447928 -0.000030573050 -0.000109987990 H -0.000099142060 0.000092908684 -0.000070801090 H -0.000054929546 -0.000055604379 0.000014672870 H -0.000044401862 -0.000019226070 -0.000015521191 H 0.000004285440 0.000062553887 0.000218613701 H 0.000044194341 -0.000134827843 0.000171910116 *** Time spent in gradient calculation: 6.07 sec *** * Info * Energy : -1104.3817748971 a.u. * Info * Gradient : 2.361459e-03 a.u. (RMS) * Info * 6.098286e-03 a.u. (Max) * Info * Time : 13.08 sec Optimization Step 49 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.634981300819 -1.266044268435 0.728364348387 S -1.634174039187 1.263907391489 0.727660218279 C 0.731267060620 0.006267394586 -0.064950056130 C -0.731434499367 -0.009687577543 -0.065645373633 C 1.587747934476 0.991553345490 -0.514621854033 C -1.587317677349 -0.994904498429 -0.516147199893 C 2.961203076050 0.714096042587 -0.253215692882 C -2.959015935668 -0.710886018166 -0.252586979880 C 3.137896873318 -0.476797064134 0.407359862490 C -3.139604077839 0.479364907810 0.408028612547 H 1.231797853288 1.882733926087 -1.034094225182 H -1.233397033825 -1.886945547470 -1.035681700137 H 3.784237061424 1.364903216713 -0.553207440854 H -3.782749743614 -1.360560411756 -0.552734589745 H 4.074528866547 -0.941169460369 0.713568683342 H -4.076183063683 0.944303295725 0.713797602325 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000168178881 0.000251993678 0.002103452425 S -0.000378324682 -0.000798467705 0.001833192093 C -0.000317287526 -0.004320467011 -0.002230127810 C -0.000163362569 0.003966164416 -0.002364457891 C 0.000595083714 -0.000245371631 0.000665312033 C 0.000021692430 -0.001162409015 -0.000149860065 C 0.000936486586 0.001213344850 -0.000089943620 C 0.000884067488 0.000286551284 0.000568254745 C -0.001325287456 0.000614919379 0.000020351554 C -0.000333224532 0.000012461866 0.000503076546 H 0.000147657185 -0.000132325464 -0.000253774255 H 0.000017842113 0.000019355634 -0.000323314712 H 0.000100035334 0.000088064811 -0.000152668307 H 0.000093917594 0.000066186307 -0.000082299321 H -0.000116531754 0.000018026076 -0.000073354259 H 0.000005286330 0.000121773289 0.000017537549 *** Time spent in gradient calculation: 5.93 sec *** * Info * Energy : -1104.3814997375 a.u. * Info * Gradient : 1.973648e-03 a.u. (RMS) * Info * 4.872430e-03 a.u. (Max) * Info * Time : 13.51 sec Optimization Step 50 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.646897197678 -1.234762550637 0.798457392683 S -1.647470871666 1.237372500866 0.799380870600 C 0.732817900188 0.017801099638 -0.014987173188 C -0.732794167097 -0.013878441405 -0.014251657667 C 1.580304339565 0.982880862102 -0.518836582389 C -1.581174200591 -0.978966494422 -0.517154854373 C 2.956070308446 0.697663080164 -0.276701025379 C -2.958979747930 -0.701492311369 -0.277691574163 C 3.148114256098 -0.472839899225 0.415534545384 C -3.145650534354 0.469885731770 0.414629728778 H 1.217723622671 1.857384406900 -1.061665437877 H -1.216300887182 -1.852455615603 -1.059912366689 H 3.776225493399 1.330918807343 -0.618680430261 H -3.778523304851 -1.335893587787 -0.619426088692 H 4.090282813088 -0.935938132177 0.707090209106 H -4.087748596653 0.932483220204 0.706854716772 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000751326973 0.001138777818 0.002027061010 S -0.000039731628 -0.000392363015 0.002450003786 C 0.002058404963 -0.001821508855 -0.002025482952 C -0.001561276019 0.002280545249 -0.001873346590 C -0.000425177321 0.001438276329 -0.000950586988 C -0.000374281181 0.000228263390 0.000056806915 C -0.001643548883 -0.000653221560 0.001072480821 C -0.000624997273 -0.001207016029 0.000148452816 C 0.000545823959 -0.000619826334 0.000581159080 C 0.001609910968 -0.000161909401 -0.000016650300 H -0.000181817022 0.000011772492 -0.000317384277 H -0.000027324776 0.000119068100 -0.000239178038 H -0.000150073358 -0.000156954317 -0.000047649537 H -0.000086935958 -0.000035744395 -0.000151938759 H 0.000110351356 -0.000401306515 -0.000301041043 H 0.000039433193 0.000233514663 -0.000413883778 *** Time spent in gradient calculation: 5.81 sec *** * Info * Energy : -1104.3813611476 a.u. * Info * Gradient : 1.747260e-03 a.u. (RMS) * Info * 3.414309e-03 a.u. (Max) * Info * Time : 12.94 sec Optimization Step 51 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.651755527728 -1.228789156992 0.813591609312 S -1.651840401912 1.227912169496 0.813311688790 C 0.732584274509 0.013409838419 -0.007949877386 C -0.732562731010 -0.014530101030 -0.008142275095 C 1.581916478886 0.971803516343 -0.520702312852 C -1.581510524854 -0.972983699956 -0.521180306470 C 2.961009878176 0.694071185981 -0.287280794098 C -2.959969407688 -0.692747546905 -0.286965485707 C 3.151613612945 -0.468161370871 0.418725470296 C -3.152695173641 0.469077264191 0.419089474779 H 1.216276006480 1.843187187618 -1.066074351887 H -1.216551061657 -1.844656474552 -1.066596756343 H 3.779006542501 1.326358075475 -0.636451676045 H -3.778056684621 -1.324743652606 -0.636307007435 H 4.094381848529 -0.924580911369 0.718386502911 H -4.095566880840 0.925507962106 0.718528956916 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000136049293 0.001640571287 0.001601417924 S -0.000399264978 -0.001940079106 0.001425106026 C 0.000103946499 -0.002646030197 -0.002123853700 C -0.000229304083 0.002480968415 -0.002169676197 C 0.000042386493 -0.000813175376 0.000806232804 C 0.000250352668 0.000259252460 0.000486591228 C 0.000592327291 0.000370862174 -0.000354978842 C 0.000192614433 0.000290445610 -0.000036861367 C -0.000150144475 0.000064521152 0.000271435485 C -0.000636715371 0.000208232469 0.000492837732 H -0.000015352915 -0.000144466304 0.000028164148 H 0.000088890028 0.000103746332 0.000004016595 H 0.000115184601 -0.000031593678 -0.000037245203 H -0.000034990047 0.000101766452 0.000001397635 H 0.000077663054 -0.000018398471 -0.000217419152 H -0.000133651831 0.000073251677 -0.000177355502 *** Time spent in gradient calculation: 5.81 sec *** * Info * Energy : -1104.3812855692 a.u. * Info * Gradient : 1.521763e-03 a.u. (RMS) * Info * 3.394560e-03 a.u. (Max) * Info * Time : 12.65 sec Optimization Step 52 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.643418683855 -1.229252433210 0.808560206814 S -1.643329324943 1.228937376334 0.808456748987 C 0.731901707289 0.013095057510 -0.021153789177 C -0.731958367205 -0.013598006629 -0.021273327555 C 1.583195426870 0.971948526101 -0.530811935997 C -1.583147923777 -0.972427682198 -0.531093902410 C 2.959839467298 0.693942956331 -0.284668487104 C -2.959528603733 -0.693429521188 -0.284609984011 C 3.145342952753 -0.466534811711 0.425519063478 C -3.145623437768 0.466921187181 0.425621640908 H 1.221567080254 1.843939006455 -1.078035440555 H -1.221822976355 -1.844535508779 -1.078352061693 H 3.780351694728 1.327278950225 -0.625847112584 H -3.780141336572 -1.326616753639 -0.625772296192 H 4.085606900795 -0.918940457122 0.738563435233 H -4.085882587303 0.919409325778 0.738599025111 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000195687449 0.000924641800 0.001821240104 S 0.000112774893 -0.001001350991 0.001775820545 C -0.000061801611 -0.002719794919 -0.001762803215 C -0.000014084641 0.002668039029 -0.001784588551 C 0.000092801171 0.000064489161 0.000088914796 C 0.000001725188 -0.000277418498 -0.000041209439 C 0.000184968305 0.000087392203 -0.000322655958 C 0.000090365667 0.000139253678 -0.000216747877 C -0.000373272652 0.000177404977 0.000154552288 C 0.000124722149 -0.000087560604 0.000230782653 H 0.000013718468 0.000013026911 0.000019460214 H 0.000010894490 -0.000029877835 0.000008400286 H 0.000011553655 0.000023021205 -0.000003644077 H 0.000018042374 -0.000002314590 0.000011503299 H -0.000027227086 0.000042749121 0.000002683895 H 0.000010485035 -0.000021758636 0.000016590094 *** Time spent in gradient calculation: 5.72 sec *** * Info * Energy : -1104.3812379999 a.u. * Info * Gradient : 1.364471e-03 a.u. (RMS) * Info * 3.241694e-03 a.u. (Max) * Info * Time : 11.98 sec Optimization Step 53 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.645586277150 -1.226028886133 0.815539127268 S -1.645533769086 1.225999475319 0.815537559622 C 0.732171203800 0.013245575695 -0.017028505486 C -0.732226401589 -0.013328751100 -0.017074694245 C 1.582896009902 0.969793697147 -0.531678965704 C -1.582955917401 -0.969847778918 -0.531780936813 C 2.959776747290 0.692562217003 -0.285712236258 C -2.959796362433 -0.692483830311 -0.285750816269 C 3.147481674652 -0.466652894409 0.425880221953 C -3.147467879096 0.466720017003 0.425872395771 H 1.220716861179 1.839735673142 -1.081805830619 H -1.220832026835 -1.839794851440 -1.081939766067 H 3.779625260845 1.324856374496 -0.630377894193 H -3.779687385357 -1.324743393064 -0.630374804765 H 4.088334295674 -0.918851965864 0.737556535983 H -4.088298574905 0.918962065545 0.737553754117 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000001290523 0.001248520162 0.001833555799 S -0.000002055848 -0.001240149981 0.001838191735 C 0.000050985988 -0.002719082044 -0.001802248700 C -0.000074525949 0.002718803834 -0.001808807324 C -0.000015389597 0.000012574267 -0.000119551654 C 0.000018939914 -0.000039354056 -0.000137863595 C -0.000071719630 0.000018364180 0.000114475361 C 0.000092466276 -0.000003328094 0.000120386732 C 0.000040173774 -0.000071334166 -0.000005208368 C -0.000044959865 0.000075441010 -0.000001398808 H -0.000012666709 0.000002266037 -0.000007791686 H 0.000014064264 -0.000004734504 -0.000010370155 H -0.000006408308 0.000005713134 0.000026127918 H 0.000009521497 -0.000006304438 0.000028752926 H 0.000013541084 -0.000007954305 -0.000035069242 H -0.000013269319 0.000010545971 -0.000034229985 *** Time spent in gradient calculation: 6.06 sec *** * Info * Energy : -1104.3812067799 a.u. * Info * Gradient : 1.397495e-03 a.u. (RMS) * Info * 3.266379e-03 a.u. (Max) * Info * Time : 11.82 sec Optimization Step 54 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.646214942296 -1.224070956408 0.820140294644 S -1.646353904901 1.224186809837 0.820222685198 C 0.732306458903 0.013585603770 -0.014228037616 C -0.732303891293 -0.013311333052 -0.014173883774 C 1.582918139579 0.968518563520 -0.531957754847 C -1.582934629201 -0.968252033356 -0.531870074883 C 2.960164165137 0.691280296697 -0.287895687803 C -2.960297614218 -0.691451007722 -0.287960602141 C 3.147832766373 -0.465959713208 0.426907326803 C -3.147816942552 0.465789851950 0.426881155354 H 1.220344916014 1.837191540677 -1.083804694865 H -1.220213899057 -1.836844270737 -1.083737188790 H 3.779861323913 1.322076832779 -0.635688366305 H -3.779920266005 -1.322348263213 -0.635764375370 H 4.088790374351 -0.917700018289 0.738936344798 H -4.088800099420 0.917453856374 0.738931197228 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000031364898 0.001199412735 0.001817291537 S 0.000058636868 -0.001182670641 0.001828220042 C 0.000102289350 -0.002662813490 -0.001814448632 C -0.000060646167 0.002680286320 -0.001803961308 C 0.000028675907 -0.000060097500 0.000051520487 C -0.000061765772 0.000146512509 0.000108085707 C 0.000078041075 0.000070931835 -0.000039365527 C -0.000181192238 -0.000150894313 -0.000083422076 C -0.000077314865 0.000010673533 0.000005165242 C 0.000160169688 -0.000042968679 -0.000019252294 H -0.000001018169 -0.000009078400 0.000004378020 H -0.000007940060 0.000016838803 0.000009156740 H 0.000012272964 0.000004948334 -0.000002924038 H -0.000023732443 -0.000012992393 -0.000006516954 H 0.000004749431 0.000003804930 -0.000024113219 H 0.000000148415 -0.000011868783 -0.000030336458 *** Time spent in gradient calculation: 6.12 sec *** * Info * Energy : -1104.3811877587 a.u. * Info * Gradient : 1.380178e-03 a.u. (RMS) * Info * 3.231391e-03 a.u. (Max) * Info * Time : 12.68 sec Optimization Step 55 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.646075393596 -1.223303625420 0.821637442067 S -1.646144489624 1.223262081630 0.821655259021 C 0.732288408099 0.013615652960 -0.013989648717 C -0.732303303718 -0.013615972233 -0.013992865541 C 1.582792021232 0.968030080862 -0.532786192963 C -1.582776543396 -0.968032802284 -0.532819021572 C 2.959935238262 0.690396716496 -0.288548253635 C -2.959900881951 -0.690324237546 -0.288553636033 C 3.147849178824 -0.465715173153 0.427997769335 C -3.147954254887 0.465744595894 0.428021982851 H 1.220364293384 1.836203953080 -1.085520124788 H -1.220359875518 -1.836197138774 -1.085576756419 H 3.779673522307 1.320644580255 -0.637214590973 H -3.779623542336 -1.320567246237 -0.637258940319 H 4.088746482741 -0.916871720361 0.741064093991 H -4.088869769932 0.916874802472 0.741077838805 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000010329682 0.001202405316 0.001770662958 S -0.000003966397 -0.001222311083 0.001759438246 C 0.000112851042 -0.002620930999 -0.001821206049 C -0.000111455537 0.002612424563 -0.001822464660 C -0.000023612823 0.000078099394 0.000027706910 C 0.000038393331 -0.000099696644 0.000016615767 C -0.000051125461 -0.000074243307 -0.000047345392 C 0.000087519381 0.000105677690 -0.000032227739 C 0.000036066742 0.000000513224 0.000067481045 C -0.000078077581 0.000013179017 0.000079147251 H -0.000009889176 0.000002746421 0.000002606913 H 0.000013503754 -0.000003926457 0.000001798370 H -0.000003363422 -0.000009346222 -0.000007818842 H 0.000006793821 0.000013105577 -0.000006098010 H 0.000006769809 0.000001259663 0.000004844371 H -0.000010077445 0.000001039237 0.000006445929 *** Time spent in gradient calculation: 6.06 sec *** * Info * Energy : -1104.3811770730 a.u. * Info * Gradient : 1.360075e-03 a.u. (RMS) * Info * 3.193557e-03 a.u. (Max) * Info * Time : 12.49 sec Optimization Step 56 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.645671262140 -1.223481879808 0.821274801883 S -1.645647694954 1.223458503689 0.821279339974 C 0.732241449826 0.013297193473 -0.014927242407 C -0.732287439952 -0.013354842535 -0.014957537680 C 1.583038468786 0.967625330675 -0.533436007054 C -1.583082897276 -0.967663971459 -0.533508566072 C 2.960082493200 0.690561805690 -0.288015348600 C -2.960096214624 -0.690494530804 -0.288044282078 C 3.147577845368 -0.465807646858 0.428212448243 C -3.147584710161 0.465859159132 0.428212504104 H 1.220839244289 1.835785307541 -1.086341761752 H -1.220923789058 -1.835827620902 -1.086437896105 H 3.779928796449 1.321120071531 -0.635869040149 H -3.779972415734 -1.321007858079 -0.635905722543 H 4.088319803496 -0.916895540061 0.741824494092 H -4.088312795578 0.916970532793 0.741833636899 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000033407761 0.001204299206 0.001800296313 S 0.000030752747 -0.001199676378 0.001802277210 C 0.000047768392 -0.002671148774 -0.001792000576 C -0.000064586394 0.002669920544 -0.001796677177 C -0.000007179991 0.000000209180 -0.000014318990 C 0.000011644381 -0.000022377699 -0.000028433935 C -0.000001795461 0.000007091591 0.000008878407 C 0.000021198153 0.000006750209 0.000016230848 C 0.000002613277 -0.000005935274 -0.000003435111 C -0.000010898820 0.000010331582 0.000000391790 H -0.000002717712 0.000000031413 0.000001696593 H 0.000004151417 -0.000002198740 -0.000000072057 H -0.000000807150 0.000002860489 0.000002759591 H 0.000003300793 -0.000002014865 0.000003321516 H 0.000001608977 0.000004440002 -0.000001414065 H -0.000001652973 -0.000002591269 -0.000000075886 *** Time spent in gradient calculation: 5.96 sec *** * Info * Energy : -1104.3811712059 a.u. * Info * Gradient : 1.371431e-03 a.u. (RMS) * Info * 3.218804e-03 a.u. (Max) * Info * Time : 11.73 sec Optimization Step 57 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.645658369004 -1.223256722117 0.822022831712 S -1.645741692888 1.223259990538 0.822059880265 C 0.732280144488 0.013343689703 -0.014514612284 C -0.732291014183 -0.013268217448 -0.014503063050 C 1.583110893956 0.967357700873 -0.533540228993 C -1.583108273686 -0.967281895676 -0.533544350297 C 2.960161586472 0.690145557650 -0.288306566812 C -2.960178805369 -0.690144866839 -0.288329331771 C 3.147591507037 -0.465937652079 0.428399940580 C -3.147655998637 0.465911592687 0.428405952565 H 1.220942327183 1.835329740501 -1.086762988053 H -1.220906643951 -1.835226377636 -1.086786789560 H 3.780045784561 1.320396004390 -0.636631086730 H -3.780033000231 -1.320418965663 -0.636682331949 H 4.088313196128 -0.917058895765 0.742027783752 H -4.088395856467 0.916994452521 0.742035253936 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000031782818 0.001193267999 0.001803218270 S 0.000030331992 -0.001201470875 0.001799297926 C 0.000072423041 -0.002663884995 -0.001796728380 C -0.000060176548 0.002663036120 -0.001794564241 C -0.000005336228 0.000010544823 -0.000008473845 C 0.000005679955 0.000000060864 -0.000000998660 C -0.000000041266 0.000003871628 0.000001671271 C -0.000005164325 -0.000006354344 0.000000069980 C -0.000005206258 -0.000000093469 -0.000001257964 C 0.000001165531 0.000000192507 -0.000001216036 H -0.000002459506 0.000000657627 0.000000227926 H 0.000002291808 0.000000657200 0.000001249806 H -0.000000666617 0.000002222266 -0.000000558876 H -0.000000267444 -0.000001997389 -0.000000408846 H 0.000000429382 0.000002444553 -0.000000694382 H -0.000001218468 -0.000003150576 -0.000001353957 *** Time spent in gradient calculation: 5.87 sec *** * Info * Energy : -1104.3811677903 a.u. * Info * Gradient : 1.369407e-03 a.u. (RMS) * Info * 3.213995e-03 a.u. (Max) * Info * Time : 10.81 sec Optimization Step 58 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.645596956777 -1.223289738104 0.822448283720 S -1.645597158356 1.223298844152 0.822466327830 C 0.732275749478 0.013231837879 -0.014276124237 C -0.732314150580 -0.013225439874 -0.014291041987 C 1.583199698298 0.967001990592 -0.533580839411 C -1.583244834611 -0.966979523501 -0.533622406690 C 2.960246000755 0.689655932859 -0.288450090180 C -2.960291036679 -0.689639557645 -0.288489982707 C 3.147605936209 -0.466259998986 0.428538551718 C -3.147596676359 0.466266695078 0.428530435300 H 1.221102226907 1.834887045493 -1.086985190959 H -1.221150698570 -1.834854235396 -1.087045565018 H 3.780171484169 1.319708729547 -0.637035324666 H -3.780229607000 -1.319670361065 -0.637086021562 H 4.088289922588 -0.917433263311 0.742207630241 H -4.088271102391 0.917446069065 0.742216995727 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000027576589 0.001199352585 0.001796692840 S 0.000032719448 -0.001189313420 0.001801837794 C 0.000065717044 -0.002656396784 -0.001794194621 C -0.000071944674 0.002659804173 -0.001796003084 C -0.000008288573 0.000006230045 0.000000799457 C 0.000003646967 -0.000004882915 0.000001604461 C 0.000001042439 -0.000001756772 -0.000001982201 C -0.000009921435 -0.000006589964 -0.000006406847 C 0.000004344392 0.000002544326 0.000001458544 C 0.000010545878 -0.000007203794 -0.000001711564 H -0.000002339214 -0.000000264460 0.000000732506 H 0.000001284690 0.000000077498 0.000000488442 H -0.000000341467 0.000001153637 -0.000001725717 H -0.000000286375 -0.000002319772 -0.000002479852 H 0.000000855063 0.000001836687 0.000000238210 H 0.000000537434 -0.000002272598 0.000000127263 *** Time spent in gradient calculation: 5.81 sec *** * Info * Energy : -1104.3811658566 a.u. * Info * Gradient : 1.367372e-03 a.u. (RMS) * Info * 3.210196e-03 a.u. (Max) * Info * Time : 10.39 sec Optimization Step 59 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.644899699855 -1.224182781798 0.822995764734 S -1.644890421601 1.224198084592 0.823019018111 C 0.732289231033 0.012803893256 -0.013839667916 C -0.732329158770 -0.012793921010 -0.013853233907 C 1.583782046602 0.965839522568 -0.533544741482 C -1.583835560683 -0.965809941455 -0.533584282955 C 2.960681649891 0.687533508722 -0.288641787827 C -2.960739835047 -0.687526791635 -0.288687596162 C 3.147379694999 -0.468274681070 0.428678244273 C -3.147352882791 0.468277390717 0.428663764252 H 1.222223238287 1.833823224950 -1.087147011071 H -1.222277393554 -1.833785159432 -1.087200751556 H 3.780971645552 1.316908322837 -0.637592747700 H -3.781046347870 -1.316876557023 -0.637648909176 H 4.087771606243 -0.920033079652 0.742383565106 H -4.087731057969 0.920045274899 0.742392240902 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000024206191 0.001190840782 0.001791772771 S 0.000032336947 -0.001176761172 0.001799627940 C 0.000066256508 -0.002639573380 -0.001790857297 C -0.000072427594 0.002645270913 -0.001792175979 C -0.000014414266 0.000015455564 0.000004862359 C 0.000006516291 -0.000009234293 0.000008143291 C -0.000003495660 -0.000018488420 -0.000007604669 C -0.000013620119 0.000003167809 -0.000015194824 C 0.000016285966 0.000014677508 0.000003618850 C 0.000007882057 -0.000022045985 -0.000002375071 H -0.000001104830 0.000000525347 -0.000000280934 H -0.000000719822 -0.000000733599 -0.000000203114 H -0.000002105882 0.000000202790 -0.000004114936 H 0.000000570257 -0.000002238470 -0.000005452074 H -0.000001220140 -0.000001606354 0.000004975378 H 0.000003460443 0.000000539865 0.000004562447 *** Time spent in gradient calculation: 5.88 sec *** * Info * Energy : -1104.3811647345 a.u. * Info * Gradient : 1.361290e-03 a.u. (RMS) * Info * 3.196029e-03 a.u. (Max) * Info * Time : 10.74 sec Optimization Step 60 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.640785423738 -1.229820156007 0.824397450058 S -1.640645610914 1.229864318374 0.824388872607 C 0.732327430199 0.010227121178 -0.012505404492 C -0.732405509240 -0.010302250511 -0.012552479913 C 1.587124392459 0.959773438806 -0.533117967301 C -1.587256977848 -0.959798528560 -0.533206112423 C 2.963124412806 0.676313244834 -0.288934320160 C -2.963244321585 -0.676302696475 -0.289018607247 C 3.145935883305 -0.479672516029 0.429046009333 C -3.145774452348 0.479708165854 0.429002315767 H 1.228636720141 1.828770710252 -1.087127275991 H -1.228813545607 -1.828817026594 -1.087213652545 H 3.785519186413 1.302425010732 -0.638801322467 H -3.785718965191 -1.302321515168 -0.638873133929 H 4.084677361945 -0.934850315409 0.742759507176 H -4.084456451038 0.934955735881 0.742780788203 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000011287562 0.001173743551 0.001778138119 S 0.000034419001 -0.001126520518 0.001801724913 C 0.000050765932 -0.002590141167 -0.001781935199 C -0.000081306503 0.002604980701 -0.001786725538 C -0.000036158104 0.000028344315 0.000025925441 C 0.000015129275 -0.000023999396 0.000024984169 C -0.000008937090 -0.000065529672 -0.000019963522 C -0.000029591505 0.000028923887 -0.000038435667 C 0.000062142010 0.000054606231 0.000002105242 C 0.000005578557 -0.000074935546 -0.000012591020 H 0.000003901336 0.000001160424 -0.000003311822 H -0.000008584325 -0.000003211571 -0.000004008322 H -0.000006407984 -0.000000990356 -0.000011135782 H 0.000003631659 -0.000004279525 -0.000015065009 H -0.000008259910 -0.000013926323 0.000019131501 H 0.000014947796 0.000011769203 0.000019299254 *** Time spent in gradient calculation: 5.88 sec *** * Info * Energy : -1104.3811638544 a.u. * Info * Gradient : 1.345232e-03 a.u. (RMS) * Info * 3.159893e-03 a.u. (Max) * Info * Time : 11.74 sec Optimization Step 61 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.640785423738 -1.229820156007 0.824397450058 S -1.640645610914 1.229864318374 0.824388872607 C 0.732327430199 0.010227121178 -0.012505404492 C -0.732405509240 -0.010302250511 -0.012552479913 C 1.587124392459 0.959773438806 -0.533117967301 C -1.587256977848 -0.959798528560 -0.533206112423 C 2.963124412806 0.676313244834 -0.288934320160 C -2.963244321585 -0.676302696475 -0.289018607247 C 3.145935883305 -0.479672516029 0.429046009333 C -3.145774452348 0.479708165854 0.429002315767 H 1.228636720141 1.828770710252 -1.087127275991 H -1.228813545607 -1.828817026594 -1.087213652545 H 3.785519186413 1.302425010732 -0.638801322467 H -3.785718965191 -1.302321515168 -0.638873133929 H 4.084677361945 -0.934850315409 0.742759507176 H -4.084456451038 0.934955735881 0.742780788203 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000011287562 0.001173743551 0.001778138119 S 0.000034418919 -0.001126520518 0.001801724913 C 0.000050765932 -0.002590141167 -0.001781935199 C -0.000081306503 0.002604980701 -0.001786725538 C -0.000036158104 0.000028344315 0.000025925441 C 0.000015129275 -0.000023999396 0.000024984169 C -0.000008937090 -0.000065529672 -0.000019963522 C -0.000029591505 0.000028923887 -0.000038435667 C 0.000062142010 0.000054606232 0.000002105242 C 0.000005578557 -0.000074935546 -0.000012591019 H 0.000003901336 0.000001160424 -0.000003311822 H -0.000008584325 -0.000003211571 -0.000004008322 H -0.000006407984 -0.000000990356 -0.000011135782 H 0.000003631659 -0.000004279525 -0.000015065009 H -0.000008259910 -0.000013926323 0.000019131501 H 0.000014947796 0.000011769203 0.000019299254 *** Time spent in gradient calculation: 5.88 sec *** * Info * Energy : -1104.3811638544 a.u. * Info * Gradient : 1.345232e-03 a.u. (RMS) * Info * 3.159893e-03 a.u. (Max) * Info * Time : 6.66 sec Optimization Step 62 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.617810223086 -1.176505706917 0.889339023922 S -1.618022619879 1.176367001052 0.889381334012 C 0.732448377051 0.001694900535 -0.054700134317 C -0.732397248775 -0.001678759524 -0.054655736047 C 1.598478248095 0.932789338935 -0.589894792924 C -1.598338308637 -0.932800062324 -0.589882583409 C 2.968136480990 0.664594139118 -0.297635090820 C -2.967951795163 -0.664440054833 -0.297530062834 C 3.132821576976 -0.451536524333 0.484939715838 C -3.133151704062 0.451603446264 0.485046853905 H 1.252799390849 1.776657334831 -1.189050191419 H -1.252673698940 -1.776666977628 -1.189049155187 H 3.798641563890 1.275123392272 -0.655796897690 H -3.798375381574 -1.275021192126 -0.655771491782 H 4.063314442738 -0.886267571821 0.848278890437 H -4.063721605806 0.886241012959 0.848320500233 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000913357738 0.002545192399 0.003362644852 S 0.000860875858 -0.002627073347 0.003315543488 C -0.000765564645 -0.005667410897 -0.004218269677 C 0.000792109717 0.005637501801 -0.004214355990 C 0.000043829055 0.001359540172 0.001532920227 C 0.000005711116 -0.001408641996 0.001498264655 C -0.000109975949 -0.000128658868 -0.000099134455 C 0.000226148072 0.000224915009 -0.000043366559 C 0.000176957042 -0.000386154268 -0.000953227868 C -0.000326307720 0.000434254697 -0.000911047477 H 0.000025742271 0.000107235165 0.000164628074 H -0.000013832811 -0.000109625866 0.000164431158 H -0.000027281902 0.000107564659 0.000131788132 H 0.000037551688 -0.000095335976 0.000139248987 H -0.000077507085 -0.000006597780 0.000059063123 H 0.000064894962 0.000013302952 0.000063605822 *** Time spent in gradient calculation: 5.82 sec *** * Info * Energy : -1104.3798830595 a.u. * Info * Gradient : 3.050263e-03 a.u. (RMS) * Info * 7.106295e-03 a.u. (Max) * Info * Time : 12.75 sec Optimization Step 63 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.615618213343 -1.144700662173 0.937444228939 S -1.615737555765 1.144858630356 0.937534298592 C 0.733366951198 -0.006858173321 -0.059135861961 C -0.733349504255 0.007173599033 -0.059048833978 C 1.605324615601 0.897993099886 -0.628228792675 C -1.605355345506 -0.897691752992 -0.628058488145 C 2.972926572542 0.650577623345 -0.309085533796 C -2.973106151719 -0.650792552791 -0.309142907617 C 3.132010584228 -0.425813475997 0.528260737286 C -3.131951620773 0.425618992330 0.528223164341 H 1.263953884267 1.713290966810 -1.268068302240 H -1.263818584793 -1.712908017308 -1.267901639653 H 3.805202519027 1.246718322316 -0.686863756912 H -3.805306071183 -1.247046557385 -0.686930840750 H 4.059884111817 -0.839465915176 0.921798081178 H -4.059841355246 0.839199225816 0.921785851940 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000231797453 0.002270402546 0.001827220151 S 0.000268926033 -0.002246802151 0.001841957866 C -0.001444799677 -0.007199156089 -0.003658367207 C 0.001497279710 0.007219109478 -0.003642354110 C 0.000066402683 0.000729324985 0.001852257650 C -0.000107353369 -0.000623630717 0.001937636493 C 0.000150372021 0.000043794008 -0.000094101759 C -0.000287453230 -0.000143560770 -0.000156611177 C 0.000460573879 0.000052948002 -0.000030790497 C -0.000351657022 -0.000093044890 -0.000070912976 H 0.000057502255 -0.000088405790 -0.000018509200 H -0.000069101902 0.000098075828 -0.000010686154 H 0.000033145300 0.000012423943 0.000013871321 H -0.000048158872 -0.000021830840 0.000008004452 H -0.000012072314 0.000151689735 0.000105345755 H 0.000018219973 -0.000161301515 0.000096203767 *** Time spent in gradient calculation: 5.88 sec *** * Info * Energy : -1104.3793129795 a.u. * Info * Gradient : 3.169386e-03 a.u. (RMS) * Info * 8.223389e-03 a.u. (Max) * Info * Time : 12.53 sec Optimization Step 64 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.627946047371 -1.111396142274 1.002520604275 S -1.627878706725 1.111104216605 1.002405877068 C 0.734906307727 -0.005516763110 -0.022326844592 C -0.734994749286 0.005041436867 -0.022494809132 C 1.601833279908 0.863623408221 -0.651372890274 C -1.601775250358 -0.864085905660 -0.651719111307 C 2.971484435711 0.632001539196 -0.329467444811 C -2.971148897329 -0.631536979603 -0.329314070620 C 3.137935649170 -0.403023879023 0.557275632585 C -3.138212839206 0.403382801221 0.557432276210 H 1.254925221643 1.643751595156 -1.331085657467 H -1.255151681009 -1.644314170811 -1.331481864647 H 3.801007136435 1.206172992890 -0.745307480935 H -3.800771243719 -1.205525101507 -0.745165279895 H 4.070074154052 -0.801168109194 0.956933281516 H -4.070358496056 0.801635753127 0.956994890615 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000934854379 0.000431975752 0.000569546233 S -0.001016246035 -0.000495053518 0.000525719769 C -0.000114318768 -0.005963719615 -0.001809638850 C 0.000021157747 0.005920992535 -0.001845566999 C 0.000197777556 0.000653722261 0.000390874321 C -0.000106154163 -0.000855600542 0.000217885622 C -0.000333948763 0.000262668280 0.000392429218 C 0.000618673062 -0.000057916247 0.000534078986 C -0.000053226227 0.000523893657 0.001073504235 C -0.000188996889 -0.000444819820 0.001164067340 H 0.000033117539 -0.000227000411 -0.000422061275 H -0.000008412324 0.000210595072 -0.000438178657 H -0.000016263452 -0.000147816285 -0.000173386388 H 0.000047482589 0.000167876403 -0.000158299030 H 0.000037899058 0.000004742790 -0.000014996478 H -0.000053456461 0.000015473602 0.000002594189 *** Time spent in gradient calculation: 5.96 sec *** * Info * Energy : -1104.3792483435 a.u. * Info * Gradient : 2.322063e-03 a.u. (RMS) * Info * 6.233283e-03 a.u. (Max) * Info * Time : 13.08 sec Optimization Step 65 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.661029874164 -1.059728715066 1.098629318035 S -1.660974987985 1.061794195137 1.099483770607 C 0.736507902760 0.009044769538 0.062757787536 C -0.736401613098 -0.006153204849 0.063580008433 C 1.587681480398 0.825275863231 -0.650990195514 C -1.588715411176 -0.822455589768 -0.649067263851 C 2.968499580431 0.602742618368 -0.370848251683 C -2.971090681885 -0.605534912854 -0.372248851007 C 3.157280466179 -0.385190939282 0.563787113509 C -3.154877368580 0.383067127199 0.562737414046 H 1.219828416441 1.565189609670 -1.363622507058 H -1.219254388819 -1.561641908071 -1.361511841191 H 3.785992362325 1.144268016993 -0.849710377621 H -3.788296629008 -1.148007106379 -0.850779864485 H 4.100995477906 -0.773059843644 0.946181074997 H -4.098361658211 0.770530419924 0.945886021858 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.001087192851 -0.000515189189 -0.000710890241 S -0.000491047271 0.001069087352 -0.000250769009 C 0.000729814743 -0.002041053943 -0.000174471291 C -0.000314627790 0.002348628514 0.000006593503 C 0.000536379306 -0.001625416732 0.001095106164 C -0.001255069883 0.002836550699 0.002248985467 C 0.001286612181 0.001323850473 -0.000402290493 C -0.003177551030 -0.002660375686 -0.001533115191 C -0.001008748704 0.001132260262 0.001222405513 C 0.002855788140 -0.001706962411 0.000604545252 H 0.000050304748 -0.000477199981 -0.000314373444 H -0.000228296802 0.000578885609 -0.000225309624 H 0.000199565170 -0.000206309187 -0.000288662297 H -0.000397639161 0.000065635665 -0.000407603052 H 0.000106688509 -0.000112843993 -0.000381630411 H 0.000021209700 -0.000010176352 -0.000503684994 *** Time spent in gradient calculation: 6.27 sec *** * Info * Energy : -1104.3793312164 a.u. * Info * Gradient : 2.129561e-03 a.u. (RMS) * Info * 4.418696e-03 a.u. (Max) * Info * Time : 13.83 sec Optimization Step 66 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.677072073081 -1.019727735436 1.156536541365 S -1.676870011424 1.018361711825 1.155727448164 C 0.735591493615 0.021889732421 0.109195410747 C -0.735921974325 -0.024313320614 0.108364202921 C 1.572515905358 0.804996282884 -0.654946793954 C -1.571948891195 -0.807297838085 -0.656708608749 C 2.956936043197 0.577627867423 -0.395060431885 C -2.955094029660 -0.575403855319 -0.394033425228 C 3.167732793251 -0.377126230418 0.568669007781 C -3.169278585813 0.378722930038 0.569553558105 H 1.193621641704 1.522719585505 -1.384218184292 H -1.194400221158 -1.525606135100 -1.386201038936 H 3.766254792075 1.099836222947 -0.907796494352 H -3.764806650033 -1.096687809854 -0.906922304505 H 4.118110883941 -0.752091845028 0.947576692458 H -4.119730873723 0.754330304718 0.947805977881 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.001133049212 0.000019469759 -0.001846181315 S -0.001560860566 -0.000323108882 -0.002171107566 C 0.000688434495 0.001461791948 0.000049548197 C -0.001122633447 -0.001680234297 -0.000123143067 C -0.000578382164 -0.000821829054 0.000001082626 C 0.001095570466 -0.000125730634 -0.000939493870 C -0.000640368854 -0.000619077915 0.000505489553 C 0.002083606944 0.001612787842 0.001401290497 C 0.001349913481 0.000460981883 0.001689827751 C -0.002646062150 -0.000095637350 0.002151154073 H -0.000182988389 -0.000265470296 -0.000139207224 H 0.000313578881 0.000182083872 -0.000218981301 H 0.000000591019 -0.000322873835 -0.000051850316 H 0.000152618221 0.000419318493 0.000041889322 H 0.000262466103 -0.000203968878 -0.000228894110 H -0.000348935088 0.000302008816 -0.000138332979 *** Time spent in gradient calculation: 6.14 sec *** * Info * Energy : -1104.3793937024 a.u. * Info * Gradient : 1.754576e-03 a.u. (RMS) * Info * 3.411489e-03 a.u. (Max) * Info * Time : 13.75 sec Optimization Step 67 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662301729564 -1.024846248673 1.148271482868 S -1.662363202594 1.024588533413 1.148280225304 C 0.734740133057 0.019825670336 0.092140686684 C -0.734793350341 -0.020055900293 0.092014140445 C 1.575544779926 0.810269586004 -0.661950593250 C -1.575436244078 -0.810527322876 -0.662207239005 C 2.957059218779 0.582098560384 -0.390245642315 C -2.956778867929 -0.581757453297 -0.390066993612 C 3.155113467180 -0.379616655233 0.569438400994 C -3.155435083085 0.379827937929 0.569621704040 H 1.202428434368 1.534604757069 -1.387860285537 H -1.202481471745 -1.534936034598 -1.388144381814 H 3.771453171780 1.109833977993 -0.889193794261 H -3.771195281893 -1.109458234076 -0.888996043225 H 4.101498647031 -0.752227364579 0.959957118212 H -4.101859720216 0.752580845459 0.959944243819 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000348639588 -0.001059496633 0.000160457192 S -0.000414651594 0.001001529144 0.000120668576 C 0.000815996313 0.000262789669 0.000461666485 C -0.000863765500 -0.000289031265 0.000430239101 C -0.000017161706 0.000183029749 -0.000997103621 C 0.000101683061 -0.000331230300 -0.001140976220 C -0.000290776742 0.000045550145 0.000072550726 C 0.000508794435 0.000111823192 0.000205651058 C -0.000704258771 0.000393533264 0.000619536505 C 0.000488297647 -0.000334774018 0.000694841708 H -0.000014603151 0.000011774036 -0.000201010359 H 0.000036460074 -0.000026108089 -0.000212067394 H -0.000069271232 -0.000035364990 -0.000078159722 H 0.000091083433 0.000045115161 -0.000060407759 H -0.000026179714 -0.000070602915 -0.000052594428 H 0.000009630525 0.000091554599 -0.000042730962 *** Time spent in gradient calculation: 6.04 sec *** * Info * Energy : -1104.3795023891 a.u. * Info * Gradient : 7.615042e-04 a.u. (RMS) * Info * 1.192426e-03 a.u. (Max) * Info * Time : 12.16 sec Optimization Step 68 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.664230103610 -1.026777915931 1.143498142309 S -1.664281075602 1.027094141981 1.143611496794 C 0.734758910707 0.016295121395 0.088012753029 C -0.734782883916 -0.015808718818 0.088072006109 C 1.577846259218 0.813300338453 -0.656692141734 C -1.577983942697 -0.812868533996 -0.656485190186 C 2.959977721351 0.584589434279 -0.388221175402 C -2.960319294958 -0.584953441049 -0.388390406008 C 3.158628738952 -0.384896485812 0.563262684692 C -3.158363678761 0.384603298014 0.563150973172 H 1.205145023678 1.543532791386 -1.376747652992 H -1.205048878938 -1.542985853716 -1.376521913472 H 3.773726012473 1.117070285801 -0.883234384629 H -3.774013424102 -1.117638056584 -0.883302965884 H 4.104739368792 -0.759182200142 0.952835783021 H -4.104452345920 0.758807355422 0.952827827631 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000320881440 0.000317337074 0.000237631446 S -0.000242191818 -0.000245382655 0.000305039880 C -0.000220335980 -0.001233496977 -0.000225134516 C 0.000269504780 0.001271413375 -0.000213000946 C 0.000101340767 -0.000218408965 -0.000030728430 C -0.000192030144 0.000367696608 0.000112972768 C 0.000092940135 0.000269111769 0.000143679319 C -0.000334477037 -0.000434092718 -0.000004861955 C -0.000013635308 -0.000110416271 -0.000037579614 C 0.000247902353 0.000036039699 -0.000117490004 H 0.000015914082 -0.000020528928 -0.000041650722 H -0.000037778389 0.000033835921 -0.000030889382 H 0.000011571264 0.000031425575 0.000017551329 H -0.000036263003 -0.000050780106 0.000003579530 H 0.000023137199 0.000009235599 -0.000061632775 H -0.000006392535 -0.000023078847 -0.000077131212 *** Time spent in gradient calculation: 5.99 sec *** * Info * Energy : -1104.3795227666 a.u. * Info * Gradient : 5.353535e-04 a.u. (RMS) * Info * 1.317002e-03 a.u. (Max) * Info * Time : 12.11 sec Optimization Step 69 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663480669214 -1.020442904845 1.150829555052 S -1.663549240031 1.020502157867 1.150852858195 C 0.734594793403 0.019028690062 0.092014768221 C -0.734625570478 -0.018898058949 0.092005159764 C 1.576791034593 0.811618107992 -0.658073852294 C -1.576805627839 -0.811524067009 -0.658061704480 C 2.959109049049 0.581035224706 -0.391675347917 C -2.959143773589 -0.581057770072 -0.391672010996 C 3.157839005615 -0.382337071543 0.566011459832 C -3.157867463052 0.382305699640 0.566021874389 H 1.203591260633 1.538615832072 -1.381065688009 H -1.203566411496 -1.538491854078 -1.381061528146 H 3.772907158903 1.109368552893 -0.891038474539 H -3.772917907998 -1.109447726137 -0.891014858988 H 4.103927386827 -0.754528773182 0.957637889874 H -4.103964366070 0.754443561879 0.957675669958 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000008091968 0.000144476569 0.000165790477 S 0.000012815035 -0.000141496915 0.000170856693 C -0.000023911483 -0.000524219239 -0.000184118230 C 0.000027731431 0.000527093339 -0.000188138076 C 0.000042917598 0.000011563736 0.000104910476 C -0.000048725365 -0.000001191303 0.000117144636 C 0.000094885602 0.000002100231 -0.000136682793 C -0.000110566936 -0.000011985356 -0.000145129536 C -0.000082041923 0.000066207757 0.000047353039 C 0.000096136991 -0.000071415865 0.000039525894 H 0.000007732378 -0.000007312387 0.000007832996 H -0.000009116694 0.000008909522 0.000008588276 H 0.000012284251 -0.000000760047 -0.000014454128 H -0.000013512774 -0.000000769297 -0.000014716452 H 0.000002744088 0.000024478432 0.000000951307 H -0.000001273844 -0.000025686465 0.000000184759 *** Time spent in gradient calculation: 5.87 sec *** * Info * Energy : -1104.3795276606 a.u. * Info * Gradient : 2.295343e-04 a.u. (RMS) * Info * 5.603502e-04 a.u. (Max) * Info * Time : 12.52 sec Optimization Step 70 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663647974754 -1.018208656619 1.153802178955 S -1.663681891067 1.018376603677 1.153889565566 C 0.734568855798 0.019802920952 0.093736842878 C -0.734579395519 -0.019533572265 0.093800190043 C 1.576239811372 0.810417727793 -0.658891335548 C -1.576330902798 -0.810167857989 -0.658740002789 C 2.958456040452 0.579941441305 -0.391827241918 C -2.958668206785 -0.580126526716 -0.391927083082 C 3.158065387839 -0.382284296203 0.566805761918 C -3.157925228506 0.382132586077 0.566749393481 H 1.202931555519 1.536041606808 -1.383223447039 H -1.202895074564 -1.535725299593 -1.383064617667 H 3.772117178259 1.107409553797 -0.892295328156 H -3.772299617747 -1.107675226036 -0.892376439538 H 4.104283819530 -0.754150175537 0.958433011504 H -4.104129919441 0.753939195775 0.958450288129 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000012027456 0.000200458161 0.000144786553 S 0.000031511584 -0.000163322762 0.000180151023 C 0.000064201332 -0.000295202209 -0.000163467118 C -0.000029562811 0.000318166894 -0.000150698606 C -0.000049446507 0.000048773438 -0.000120690183 C -0.000002016359 0.000038049828 -0.000031899472 C -0.000130271589 -0.000053016833 0.000105360960 C -0.000010791972 -0.000042332717 0.000016949433 C 0.000104781086 -0.000055362963 0.000021184370 C 0.000028078963 0.000015137336 -0.000023662655 H -0.000013965189 0.000005422638 -0.000007524979 H 0.000001116797 0.000002202873 -0.000000836991 H -0.000014264245 -0.000004137591 0.000010789394 H -0.000000569871 -0.000005678518 0.000001265354 H 0.000008192429 -0.000008659348 0.000003409583 H 0.000001029143 -0.000000554725 -0.000005116180 *** Time spent in gradient calculation: 6.08 sec *** * Info * Energy : -1104.3795265906 a.u. * Info * Gradient : 1.650877e-04 a.u. (RMS) * Info * 3.532905e-04 a.u. (Max) * Info * Time : 11.86 sec Optimization Step 71 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663810682968 -1.017939005405 1.154920650330 S -1.663833081289 1.017748992628 1.154854697232 C 0.734558141400 0.019449702101 0.094455297981 C -0.734609641522 -0.019715884802 0.094363460629 C 1.576340728901 0.809614762751 -0.658561742342 C -1.576274170102 -0.809864649793 -0.658774289372 C 2.958784192411 0.579799170359 -0.392122286543 C -2.958555914621 -0.579499494651 -0.391968745642 C 3.157902035757 -0.382014321369 0.567021812340 C -3.158151808939 0.382244855130 0.567141162972 H 1.202782831827 1.534829204350 -1.383167454211 H -1.202882207455 -1.535135301729 -1.383420954715 H 3.772344784782 1.107041775189 -0.893019462349 H -3.772152574794 -1.106633389893 -0.892898521785 H 4.104121212126 -0.753732149940 0.958758336696 H -4.104390248694 0.754001726321 0.958815734845 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000045935975 0.000145891824 0.000201206144 S -0.000012126814 -0.000195134174 0.000156515984 C 0.000005581544 -0.000342623847 -0.000145206742 C -0.000053852919 0.000314242131 -0.000166150524 C 0.000038901321 -0.000095319540 0.000040177752 C 0.000030604350 -0.000024647841 -0.000079107988 C 0.000102125397 0.000099247933 -0.000038410027 C 0.000087227730 0.000027809563 0.000081385011 C -0.000107126400 0.000011988143 -0.000057751684 C -0.000070493174 0.000043518635 0.000000624647 H 0.000007513038 -0.000004723270 0.000002616590 H 0.000009770416 -0.000005405494 -0.000007090370 H 0.000009747191 0.000011731530 -0.000005119556 H 0.000010223356 0.000001426266 0.000007157598 H -0.000008016656 0.000005043323 -0.000011549605 H -0.000004207841 0.000007026934 0.000000697434 *** Time spent in gradient calculation: 6.05 sec *** * Info * Energy : -1104.3795259301 a.u. * Info * Gradient : 1.721054e-04 a.u. (RMS) * Info * 3.721656e-04 a.u. (Max) * Info * Time : 11.89 sec Optimization Step 72 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663822521900 -1.017918271054 1.155012551593 S -1.663852932527 1.017930452770 1.155028093962 C 0.734585550641 0.019380784623 0.094360824270 C -0.734608349465 -0.019349060754 0.094363264416 C 1.576414402959 0.809670029636 -0.658493693027 C -1.576435553372 -0.809633961553 -0.658496456288 C 2.958772472604 0.579356992306 -0.392054287327 C -2.958792785988 -0.579329381614 -0.392044396425 C 3.158060723041 -0.382066013644 0.567443702527 C -3.158093982996 0.382075646030 0.567468605107 H 1.203005117633 1.534956293554 -1.383110462794 H -1.203026490276 -1.534907073425 -1.383126394583 H 3.772377705458 1.106382408550 -0.893097729696 H -3.772395366158 -1.106352461752 -0.893094204624 H 4.104262541662 -0.753691647193 0.959325315184 H -4.104297437199 0.753687403422 0.959359965560 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000002042956 0.000163613822 0.000164419121 S -0.000003260657 -0.000165183331 0.000162039305 C 0.000010385789 -0.000395497257 -0.000178696362 C -0.000009212412 0.000394770331 -0.000178550310 C 0.000011064365 0.000009574586 0.000031113870 C -0.000009788062 -0.000010540326 0.000030700775 C 0.000014556587 -0.000007267840 -0.000027962826 C -0.000011992647 0.000009386438 -0.000026356240 C -0.000013948164 0.000014989047 0.000005868919 C 0.000010052794 -0.000014446039 0.000007392304 H 0.000000192006 0.000001145351 -0.000000555018 H 0.000000071815 -0.000001000150 -0.000000639456 H 0.000001068430 -0.000000074351 -0.000004941901 H -0.000000861913 0.000000473579 -0.000004831028 H -0.000000349958 0.000006072881 0.000000416048 H -0.000000022313 -0.000006017193 0.000000631412 *** Time spent in gradient calculation: 5.93 sec *** * Info * Energy : -1104.3795257178 a.u. * Info * Gradient : 1.747993e-04 a.u. (RMS) * Info * 4.341179e-04 a.u. (Max) * Info * Time : 12.00 sec Optimization Step 73 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663784533843 -1.017654205826 1.155663188649 S -1.663798614563 1.017670641875 1.155693728121 C 0.734572934484 0.019446669694 0.094805426356 C -0.734598232980 -0.019410869132 0.094812378001 C 1.576375226510 0.809327316289 -0.658489738804 C -1.576412358559 -0.809280622497 -0.658483695832 C 2.958715268172 0.579039309807 -0.391912048291 C -2.958760046732 -0.579027437368 -0.391916987339 C 3.158062852904 -0.382186867362 0.567771432972 C -3.158065493401 0.382191126063 0.567783400604 H 1.202980072990 1.534377282214 -1.383348093968 H -1.203012346829 -1.534316356022 -1.383353150550 H 3.772327842033 1.105897645149 -0.893116653939 H -3.772375673726 -1.105881110285 -0.893123040155 H 4.104265834674 -0.753790174479 0.959674731531 H -4.104263542123 0.753790092404 0.959701063009 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000000133154 0.000168098842 0.000158446838 S 0.000004349541 -0.000164102628 0.000162663156 C 0.000011420286 -0.000357855666 -0.000167117381 C -0.000009891943 0.000360238028 -0.000166429519 C -0.000002379330 0.000004287713 -0.000004097553 C -0.000002434196 0.000002665868 0.000002873982 C -0.000008822616 -0.000005002905 0.000004446401 C -0.000003489343 -0.000003741422 -0.000003288281 C 0.000008496573 -0.000001700203 0.000001872962 C 0.000004338872 -0.000001810682 -0.000002463775 H -0.000001911339 0.000000806310 -0.000001417588 H 0.000000731346 -0.000000246551 -0.000000914607 H -0.000001516367 0.000000623001 -0.000001037098 H 0.000000276085 -0.000001548592 -0.000001913742 H 0.000001135333 0.000001173190 -0.000000379838 H -0.000000163844 -0.000001890357 -0.000001160310 *** Time spent in gradient calculation: 5.87 sec *** * Info * Energy : -1104.3795255261 a.u. * Info * Gradient : 1.621750e-04 a.u. (RMS) * Info * 3.969485e-04 a.u. (Max) * Info * Time : 10.54 sec Optimization Step 74 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663702416490 -1.017686492221 1.156265684196 S -1.663726639913 1.017697327473 1.156291052254 C 0.734570229378 0.019389319812 0.095314233154 C -0.734590834821 -0.019356810494 0.095323605679 C 1.576430950634 0.809018738348 -0.658180657550 C -1.576458673599 -0.808974711893 -0.658175391398 C 2.958755218245 0.578637242109 -0.391601980960 C -2.958787535357 -0.578616068240 -0.391599632739 C 3.158029218918 -0.382505839924 0.568179362222 C -3.158050324780 0.382512470882 0.568198497689 H 1.203088213623 1.533996612746 -1.383137541642 H -1.203113092923 -1.533939676180 -1.383143285100 H 3.772406788540 1.105348356740 -0.892898260953 H -3.772437811821 -1.105324613750 -0.892901310012 H 4.104203799942 -0.754181556631 0.960081501996 H -4.104224164597 0.754178752067 0.960110952347 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000002341168 0.000166138555 0.000160430530 S 0.000003368661 -0.000166070214 0.000160284087 C 0.000004651795 -0.000350921869 -0.000162550864 C -0.000001486655 0.000351363110 -0.000161047834 C -0.000002179384 -0.000001470617 -0.000011632698 C 0.000000608330 0.000005637499 -0.000007548307 C -0.000008123155 0.000001358569 0.000009726569 C 0.000003038857 -0.000004436599 0.000006608139 C 0.000007692514 -0.000004238399 -0.000003383900 C -0.000004378642 0.000002917155 -0.000004496912 H -0.000001544395 0.000000671407 -0.000001474406 H 0.000001136016 -0.000000333462 -0.000001054620 H -0.000001550463 0.000001964356 -0.000000107425 H 0.000000951613 -0.000002204829 -0.000000367809 H 0.000000640558 -0.000000081642 -0.000001417232 H -0.000000482728 -0.000000295891 -0.000001837285 *** Time spent in gradient calculation: 5.92 sec *** * Info * Energy : -1104.3795254113 a.u. * Info * Gradient : 1.593426e-04 a.u. (RMS) * Info * 3.867694e-04 a.u. (Max) * Info * Time : 10.78 sec Optimization Step 75 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662788881814 -1.019301798298 1.160201734155 S -1.662732033409 1.019241403606 1.160209655108 C 0.734537154789 0.018568080074 0.099249808313 C -0.734589334744 -0.018699485647 0.099214975499 C 1.577152110905 0.807003875826 -0.654668275033 C -1.577201243878 -0.807084234390 -0.654760883789 C 2.959288739858 0.575400440020 -0.388184009095 C -2.959282346481 -0.575283319641 -0.388169713165 C 3.157698177076 -0.385894669091 0.571618992469 C -3.157707946158 0.385999349495 0.571644116233 H 1.204451659627 1.532192054945 -1.379740722551 H -1.204575851855 -1.532298146582 -1.379850208921 H 3.773394948090 1.101276548884 -0.889620751145 H -3.773438525250 -1.101085723615 -0.889598168721 H 4.103536592521 -0.758578765382 0.963371236159 H -4.103525560529 0.758741916594 0.963394326826 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000008218039 0.000169561379 0.000163560010 S 0.000000274627 -0.000168381153 0.000165277382 C -0.000062266633 -0.000339019307 -0.000137953791 C 0.000035753084 0.000334134601 -0.000146433850 C 0.000004357799 -0.000038904667 -0.000027924300 C 0.000007402517 0.000006690586 -0.000063354031 C 0.000005673927 0.000031347459 0.000023238885 C 0.000034794315 -0.000006466319 0.000046851306 C 0.000011209927 -0.000010495110 -0.000025309121 C -0.000035903744 0.000020486139 -0.000015398544 H 0.000000875911 -0.000001756961 0.000000404350 H 0.000002444432 -0.000001971798 -0.000002584830 H 0.000000026633 0.000008005695 0.000004663629 H 0.000004709347 -0.000006460301 0.000007058615 H -0.000000339560 -0.000004491791 -0.000007238754 H -0.000000800644 0.000007738871 -0.000004323716 *** Time spent in gradient calculation: 6.03 sec *** * Info * Energy : -1104.3795253243 a.u. * Info * Gradient : 1.577322e-04 a.u. (RMS) * Info * 3.712714e-04 a.u. (Max) * Info * Time : 11.42 sec Optimization Step 76 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662788881814 -1.019301798298 1.160201734155 S -1.662732033409 1.019241403606 1.160209655108 C 0.734537154789 0.018568080074 0.099249808313 C -0.734589334744 -0.018699485647 0.099214975499 C 1.577152110905 0.807003875826 -0.654668275033 C -1.577201243878 -0.807084234390 -0.654760883789 C 2.959288739858 0.575400440020 -0.388184009095 C -2.959282346481 -0.575283319641 -0.388169713165 C 3.157698177076 -0.385894669091 0.571618992469 C -3.157707946158 0.385999349495 0.571644116233 H 1.204451659627 1.532192054945 -1.379740722551 H -1.204575851855 -1.532298146582 -1.379850208921 H 3.773394948090 1.101276548884 -0.889620751145 H -3.773438525250 -1.101085723615 -0.889598168721 H 4.103536592521 -0.758578765382 0.963371236159 H -4.103525560529 0.758741916594 0.963394326826 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000008218039 0.000169561382 0.000163560010 S 0.000000274627 -0.000168381140 0.000165277382 C -0.000062266633 -0.000339019307 -0.000137953791 C 0.000035753084 0.000334134601 -0.000146433850 C 0.000004357799 -0.000038904667 -0.000027924300 C 0.000007402517 0.000006690586 -0.000063354031 C 0.000005673927 0.000031347459 0.000023238885 C 0.000034794315 -0.000006466319 0.000046851306 C 0.000011209927 -0.000010495110 -0.000025309121 C -0.000035903744 0.000020486139 -0.000015398544 H 0.000000875911 -0.000001756961 0.000000404350 H 0.000002444432 -0.000001971798 -0.000002584830 H 0.000000026633 0.000008005695 0.000004663629 H 0.000004709347 -0.000006460301 0.000007058615 H -0.000000339560 -0.000004491791 -0.000007238754 H -0.000000800644 0.000007738871 -0.000004323716 *** Time spent in gradient calculation: 6.02 sec *** * Info * Energy : -1104.3795253243 a.u. * Info * Gradient : 1.577322e-04 a.u. (RMS) * Info * 3.712714e-04 a.u. (Max) * Info * Time : 6.75 sec Optimization Step 77 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.642346789546 -0.951955525750 1.214593159883 S -1.642423314059 0.952081403882 1.214668754040 C 0.734821122330 0.007075485817 0.065215224468 C -0.734791494685 -0.006832677130 0.065316012715 C 1.589999761834 0.769840589428 -0.700850098980 C -1.590044793478 -0.769608807950 -0.700659984722 C 2.966968381850 0.555870760409 -0.395653871541 C -2.967128644083 -0.556008873145 -0.395710771568 C 3.147872885758 -0.352036312431 0.618100840015 C -3.147827428353 0.351908470087 0.618070763025 H 1.230072240107 1.462308719647 -1.463401050292 H -1.230002360718 -1.462023575897 -1.463196756563 H 3.789837181338 1.060118479156 -0.904939721801 H -3.789944575181 -1.060347459763 -0.905005271884 H 4.086209941879 -0.697732737392 1.050528070745 H -4.086169238248 0.697536651697 1.050533251629 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000238055495 0.001614229365 0.001254061232 S 0.000265442549 -0.001602474441 0.001264581979 C 0.000422695098 -0.004493236985 -0.002487151353 C -0.000371643107 0.004505253691 -0.002465767560 C -0.000096948916 0.001686892843 0.001590316150 C 0.000063136038 -0.001610820703 0.001676620280 C -0.000110968665 -0.000086929136 -0.000072466593 C 0.000000231016 0.000020326578 -0.000140857955 C -0.000020919340 -0.000750091220 -0.000520340765 C 0.000104251358 0.000723120686 -0.000553618260 H 0.000001262325 0.000130668346 0.000105263873 H -0.000010511767 -0.000123643990 0.000113356714 H -0.000016402962 0.000110838135 0.000087434697 H 0.000003868510 -0.000116875516 0.000081042327 H -0.000003872240 0.000028773974 0.000029101583 H 0.000008482018 -0.000036077114 0.000020811426 *** Time spent in gradient calculation: 6.01 sec *** * Info * Energy : -1104.3792611258 a.u. * Info * Gradient : 2.152840e-03 a.u. (RMS) * Info * 5.153035e-03 a.u. (Max) * Info * Time : 13.29 sec Optimization Step 78 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.637092601290 -0.908613765651 1.255188528890 S -1.637183987833 0.908609603469 1.255186957568 C 0.734911626682 0.000639041708 0.061567560293 C -0.734911915299 -0.000592017620 0.061583193375 C 1.594970272224 0.730676104446 -0.730629246846 C -1.594942243950 -0.730648869984 -0.730611724034 C 2.970253195270 0.536769252924 -0.405000978452 C -2.970211723712 -0.536718505886 -0.404930587172 C 3.145142673122 -0.321733402058 0.651833020266 C -3.145270952585 0.321756993182 0.651893561802 H 1.239142029961 1.388505400830 -1.525099271112 H -1.239117717161 -1.388468998698 -1.525091316861 H 3.795610003104 1.020634789297 -0.929801384913 H -3.795539003698 -1.020601515637 -0.929756409633 H 4.080842588452 -0.643100554867 1.108086407266 H -4.080995412146 0.643083667529 1.108130063058 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000010420260 0.000905889859 0.000430620037 S -0.000006747647 -0.000927707942 0.000406782880 C 0.000472757812 -0.005720798345 -0.002390653027 C -0.000462493606 0.005714462544 -0.002388355454 C -0.000128946364 0.001721676035 0.002080925150 C 0.000145755072 -0.001734133632 0.002068023247 C 0.000150830783 0.000005196432 -0.000166937563 C -0.000114043652 0.000019319441 -0.000140203413 C -0.000100416571 -0.000155514166 0.000004688076 C 0.000050864068 0.000166969251 0.000021465086 H 0.000023766255 -0.000047718347 -0.000023835091 H -0.000020037403 0.000047457482 -0.000024390285 H 0.000014254213 0.000012319867 -0.000007510691 H -0.000010961466 -0.000008764858 -0.000004309631 H 0.000013956050 0.000134712985 0.000058878134 H -0.000018125023 -0.000133356970 0.000060855111 *** Time spent in gradient calculation: 6.02 sec *** * Info * Energy : -1104.3793157473 a.u. * Info * Gradient : 2.424972e-03 a.u. (RMS) * Info * 6.218220e-03 a.u. (Max) * Info * Time : 13.06 sec Optimization Step 79 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.635001174868 -0.877176585582 1.283578410843 S -1.634934643066 0.877267919034 1.283625012117 C 0.734590414381 0.000318068736 0.064762868210 C -0.734638984090 -0.000246318173 0.064769813755 C 1.594827938113 0.711232781556 -0.744855712365 C -1.594943649778 -0.711152946245 -0.744809265829 C 2.969297976628 0.525233687384 -0.411494500938 C -2.969461062059 -0.525292787558 -0.411581356627 C 3.143759100896 -0.306358533523 0.666681745039 C -3.143611373026 0.306333541845 0.666623994790 H 1.239883343504 1.349179279750 -1.555803418181 H -1.239969012643 -1.349083820416 -1.555753074954 H 3.795368878698 0.995677553002 -0.947205807766 H -3.795565071269 -0.995727061099 -0.947261177296 H 4.079023519945 -0.616753337302 1.131355281393 H -4.078835718630 0.616744786794 1.131356373679 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000051950488 0.000873550646 0.000617408433 S -0.000018113267 -0.000839962368 0.000655581503 C 0.000589333763 -0.006173526643 -0.002514485273 C -0.000590015627 0.006187773943 -0.002513487464 C -0.000171419673 0.002339633604 0.001766111986 C 0.000136807582 -0.002305627897 0.001811499196 C -0.000214925666 -0.000053743169 0.000158445394 C 0.000131654617 0.000001840331 0.000099500623 C 0.000013050848 -0.000283403985 0.000013365810 C 0.000080560063 0.000261146653 -0.000021998152 H -0.000003467116 -0.000041787454 -0.000091727631 H -0.000004574086 0.000044471960 -0.000088742182 H -0.000038077950 -0.000005083730 0.000008087201 H 0.000029597545 -0.000000849045 0.000000770967 H 0.000019717664 0.000046282697 0.000046200544 H -0.000012055284 -0.000050737526 0.000041211828 *** Time spent in gradient calculation: 5.92 sec *** * Info * Energy : -1104.3794165129 a.u. * Info * Gradient : 2.616614e-03 a.u. (RMS) * Info * 6.704796e-03 a.u. (Max) * Info * Time : 12.68 sec Optimization Step 80 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.634305547669 -0.862091986198 1.296527566914 S -1.634386086421 0.862061566574 1.296501313188 C 0.734476815195 -0.001671308405 0.065286715795 C -0.734501915602 0.001643841792 0.065265326861 C 1.595913812719 0.700642171845 -0.750702411203 C -1.595877352874 -0.700677354603 -0.750755087309 C 2.970577618593 0.519829412070 -0.415248144358 C -2.970491820978 -0.519729121040 -0.415151832174 C 3.143404563887 -0.298601683058 0.673150030175 C -3.143552048801 0.298671977211 0.673228737096 H 1.241203778444 1.329551791872 -1.568721116754 H -1.241208041090 -1.329597100923 -1.568789277098 H 3.796872616279 0.984435242680 -0.955760788964 H -3.796773296715 -0.984324516910 -0.955679546871 H 4.078213658510 -0.603007215613 1.142620685017 H -4.078385905792 0.603061329033 1.142673125252 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000061054194 0.001009996583 0.000673216086 S 0.000031072017 -0.001032943866 0.000646669526 C 0.000337856016 -0.006874597813 -0.002692280470 C -0.000349894323 0.006860710677 -0.002701758557 C -0.000052128302 0.002259699042 0.002322641970 C 0.000085163984 -0.002291703800 0.002280108605 C 0.000233106563 0.000173039450 -0.000082284266 C -0.000162251156 -0.000129893385 -0.000031377814 C -0.000206848463 -0.000239953362 -0.000186486046 C 0.000135292394 0.000258989392 -0.000156590291 H 0.000031025337 -0.000078762654 -0.000041516399 H -0.000023813772 0.000075510198 -0.000046085813 H 0.000021055606 0.000027041290 -0.000008588069 H -0.000012032203 -0.000021223075 -0.000002088973 H 0.000006280964 0.000075743230 0.000003984042 H -0.000012854570 -0.000071632996 0.000009777551 *** Time spent in gradient calculation: 5.98 sec *** * Info * Energy : -1104.3794264835 a.u. * Info * Gradient : 2.888007e-03 a.u. (RMS) * Info * 7.390711e-03 a.u. (Max) * Info * Time : 12.51 sec Optimization Step 81 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.631953198991 -0.854735895005 1.301134906370 S -1.632028702088 0.854710672536 1.301110759500 C 0.734466933383 -0.003035818276 0.062136451811 C -0.734492308637 0.003013022594 0.062116482969 C 1.597198845623 0.696591874338 -0.754794345390 C -1.597167842863 -0.696622612513 -0.754843207786 C 2.971251872974 0.517704049068 -0.415829678612 C -2.971174554297 -0.517610145753 -0.415739436379 C 3.142191464117 -0.294953210715 0.677184175384 C -3.142328987267 0.295019861226 0.677258235909 H 1.243863591558 1.322017280953 -1.576075065692 H -1.243870700437 -1.322057278656 -1.576138301601 H 3.798458010079 0.980050174113 -0.956882385044 H -3.798368751331 -0.979946537463 -0.956805603453 H 4.076139796033 -0.596370949457 1.150283981837 H -4.076299898406 0.596422539293 1.150334277272 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000085612455 0.001186476099 0.000772856630 S 0.000058140886 -0.001207407075 0.000748435239 C 0.000423447027 -0.007349738274 -0.002922599191 C -0.000434505557 0.007337374263 -0.002931144356 C -0.000088992236 0.002438901507 0.002470257469 C 0.000119016685 -0.002468663795 0.002430339615 C 0.000222481980 0.000153946162 -0.000080265812 C -0.000156776847 -0.000114342676 -0.000033169517 C -0.000209120388 -0.000326913446 -0.000231862719 C 0.000143050633 0.000344300709 -0.000204076398 H 0.000027600896 -0.000066237374 -0.000031643674 H -0.000020992297 0.000063283703 -0.000035877390 H 0.000017432661 0.000039611332 0.000002201991 H -0.000009175037 -0.000034316772 0.000008133258 H 0.000007617808 0.000080879768 0.000009809062 H -0.000013635154 -0.000077136976 0.000015177290 *** Time spent in gradient calculation: 6.00 sec *** * Info * Energy : -1104.3793875920 a.u. * Info * Gradient : 3.102375e-03 a.u. (RMS) * Info * 7.920830e-03 a.u. (Max) * Info * Time : 11.91 sec Optimization Step 82 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.635550076941 -0.846676244632 1.310988458824 S -1.635753913549 0.846610111686 1.310937978985 C 0.734180869905 -0.002640754896 0.069573326911 C -0.734169683876 0.002633482731 0.069570769220 C 1.595443614171 0.689223988864 -0.755787594564 C -1.595309880386 -0.689254926844 -0.755829271812 C 2.970597847472 0.513276162451 -0.419793709339 C -2.970400497124 -0.513134741287 -0.419602133467 C 3.144240918710 -0.290802906094 0.679017643035 C -3.144557254228 0.290877902745 0.679166564739 H 1.239839375919 1.307823455578 -1.581189302862 H -1.239748083487 -1.307861731744 -1.581252952039 H 3.796300615261 0.971077982273 -0.967026693108 H -3.796034986894 -0.970964238126 -0.966885575254 H 4.079382322471 -0.589157137064 1.151647496698 H -4.079769101008 0.589166508835 1.151726068612 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000092473050 0.001018543531 0.000595880611 S 0.000028150554 -0.001073512821 0.000529714170 C -0.000113119900 -0.007308654744 -0.002681655992 C 0.000111431885 0.007277993313 -0.002692682908 C 0.000032443899 0.002272186281 0.002537909053 C 0.000037880559 -0.002317376984 0.002475020377 C 0.000426208361 0.000255214378 -0.000134010339 C -0.000299401815 -0.000174715932 -0.000036403499 C -0.000168745230 -0.000154147197 -0.000279246416 C 0.000022243619 0.000190409364 -0.000219664878 H 0.000045640935 -0.000122769558 -0.000017447372 H -0.000031699683 0.000117988179 -0.000024116495 H 0.000055219205 0.000031570117 -0.000018666872 H -0.000038817786 -0.000020050920 -0.000004950923 H 0.000002845163 0.000081734701 -0.000026547868 H -0.000017842464 -0.000074373105 -0.000016415515 *** Time spent in gradient calculation: 6.05 sec *** * Info * Energy : -1104.3794983386 a.u. * Info * Gradient : 3.035664e-03 a.u. (RMS) * Info * 7.785917e-03 a.u. (Max) * Info * Time : 12.17 sec Optimization Step 83 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.639796443644 -0.835722316537 1.325197181280 S -1.639954768092 0.835609447397 1.325113812241 C 0.733629781098 0.000513020042 0.082123068648 C -0.733659087497 -0.000649050920 0.082051977402 C 1.591538289538 0.680307676127 -0.757145617296 C -1.591407661895 -0.680443918314 -0.757302987307 C 2.967977911170 0.507081462878 -0.425362889074 C -2.967730139671 -0.506861918434 -0.425145458059 C 3.145742142338 -0.285282588253 0.681233300190 C -3.146061401338 0.285434143023 0.681398569652 H 1.232372151796 1.288868278284 -1.588415801628 H -1.232350051360 -1.289043996587 -1.588605981502 H 3.791667570364 0.957665207006 -0.981586118143 H -3.791388844939 -0.957414166076 -0.981402072415 H 4.082691467384 -0.580222116634 1.152346503584 H -4.083072034040 0.580356829304 1.152433557689 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000212087078 0.000430700311 0.000544732799 S 0.000135252589 -0.000482938588 0.000481797284 C -0.000517952836 -0.006534651148 -0.002039580675 C 0.000481824454 0.006496683908 -0.002071440339 C 0.000210744087 0.002217600490 0.002096400836 C -0.000121537623 -0.002293389446 0.001988400843 C 0.000454087535 0.000342569459 -0.000162556171 C -0.000282490534 -0.000237486889 -0.000031667689 C -0.000289211036 0.000124341454 -0.000294903993 C 0.000116788038 -0.000079056723 -0.000220965687 H 0.000055237976 -0.000165856523 -0.000052282237 H -0.000037366033 0.000157257829 -0.000064311967 H 0.000063430316 0.000007770086 -0.000061567818 H -0.000040151304 0.000005998793 -0.000044439072 H -0.000033282001 0.000032107830 -0.000047749996 H 0.000016648357 -0.000021603532 -0.000032863795 *** Time spent in gradient calculation: 5.98 sec *** * Info * Energy : -1104.3797256749 a.u. * Info * Gradient : 2.672535e-03 a.u. (RMS) * Info * 6.865117e-03 a.u. (Max) * Info * Time : 12.66 sec Optimization Step 84 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.649962503269 -0.818037041541 1.345227677000 S -1.650075871147 0.818233147098 1.345364981088 C 0.733479961174 0.007240817935 0.102482117487 C -0.733384681819 -0.006837871014 0.102673258351 C 1.584913370185 0.668369624938 -0.757659318250 C -1.584973559235 -0.667995446392 -0.757279435109 C 2.963329088572 0.496432559677 -0.433259490292 C -2.963599504090 -0.496675379008 -0.433382804054 C 3.152474819345 -0.279396639855 0.683082503583 C -3.152372809014 0.279170494308 0.683003698528 H 1.219983891569 1.263102458942 -1.596394690930 H -1.219863017914 -1.262634424223 -1.595988998772 H 3.782786055485 0.936593443721 -1.003788352417 H -3.782957464432 -0.937007264739 -1.003939630018 H 4.093104511644 -0.569654584265 1.149846884942 H -4.093008856739 0.569288114727 1.149831321726 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000113665419 0.000299202531 -0.000330496140 S -0.000074727172 -0.000282674397 -0.000311461972 C -0.000420399105 -0.004782451263 -0.001640544214 C 0.000518700429 0.004793329569 -0.001606636185 C -0.000104118558 0.002057347509 0.001385704082 C 0.000054333055 -0.001933861170 0.001564298355 C -0.000398689824 -0.000098522974 0.000489324777 C 0.000195199583 -0.000003864117 0.000357188294 C 0.000818623708 0.000080826252 0.000179709307 C -0.000671014772 -0.000120183046 0.000115225669 H -0.000055066972 -0.000189891678 -0.000092008785 H 0.000038138690 0.000201282584 -0.000076019501 H -0.000007090575 -0.000090735635 0.000009295235 H -0.000014511689 0.000081632894 -0.000002698673 H 0.000052484039 -0.000076981949 -0.000018779313 H -0.000045454642 0.000065532037 -0.000034637032 *** Time spent in gradient calculation: 5.99 sec *** * Info * Energy : -1104.3800538024 a.u. * Info * Gradient : 2.034113e-03 a.u. (RMS) * Info * 5.081962e-03 a.u. (Max) * Info * Time : 12.38 sec Optimization Step 85 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.656868083559 -0.792131692137 1.375609599564 S -1.656756800268 0.791851205590 1.375412125056 C 0.732880636956 0.018651429153 0.129687996910 C -0.733084426250 -0.019270002861 0.129363734593 C 1.576356614478 0.652048256467 -0.758867122898 C -1.576301329844 -0.652592623818 -0.759491739667 C 2.957809437516 0.483541964502 -0.446304763112 C -2.957409468128 -0.483064840256 -0.446021391785 C 3.151820980780 -0.269111986913 0.685196629106 C -3.152085534908 0.269552400833 0.685392268711 H 1.203752423067 1.226988035652 -1.608008063955 H -1.204043329947 -1.227683208869 -1.608703625540 H 3.773283549798 0.908171659583 -1.034118155139 H -3.773036768429 -0.907414209633 -1.033797265695 H 4.095835125885 -0.551992515960 1.149462832457 H -4.096096532413 0.552645775349 1.149555348057 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000420718789 -0.001053806354 0.000185116991 S 0.000343430591 0.001025405524 0.000150327532 C 0.000567142765 -0.001750342456 -0.000360226969 C -0.000723714273 0.001722418710 -0.000432999619 C 0.000285303381 0.001315266215 0.001104435751 C -0.000184032717 -0.001516086688 0.000799228398 C 0.000513701537 0.000499675480 -0.000425953852 C -0.000169483582 -0.000325647568 -0.000182045712 C -0.000997875887 0.000467972111 -0.000174427597 C 0.000735343919 -0.000399606889 -0.000063469627 H 0.000042987678 -0.000141834142 -0.000122897860 H -0.000015375208 0.000123581352 -0.000150018336 H 0.000037712999 -0.000028401224 -0.000120130863 H -0.000000881201 0.000043118214 -0.000099605033 H -0.000102457002 -0.000121950784 -0.000073528743 H 0.000088794025 0.000140261964 -0.000046472327 *** Time spent in gradient calculation: 6.11 sec *** * Info * Energy : -1104.3804366346 a.u. * Info * Gradient : 1.080673e-03 a.u. (RMS) * Info * 1.917805e-03 a.u. (Max) * Info * Time : 13.33 sec Optimization Step 86 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.677073089834 -0.755751955038 1.413822769432 S -1.676966899378 0.756190153961 1.414127083270 C 0.731969225094 0.034008404095 0.169995323232 C -0.731891678694 -0.033309693407 0.170294592873 C 1.561095497718 0.630682656221 -0.756402249377 C -1.561434057023 -0.630068546527 -0.755745989069 C 2.946689748489 0.461154233405 -0.462875971579 C -2.947407693227 -0.461683173577 -0.463389667789 C 3.163063084888 -0.262189488633 0.683523460816 C -3.162441489008 0.261753785799 0.683213711532 H 1.176345002320 1.182816006559 -1.615187668587 H -1.176328185336 -1.182056071617 -1.614438865456 H 3.752488602407 0.867381250061 -1.076353900517 H -3.753165149906 -0.868147385272 -1.076817466998 H 4.114708138019 -0.533719081127 1.138990360557 H -4.113992210055 0.533124782526 1.138920027917 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000073385136 -0.000987305754 -0.001009331407 S 0.000080171103 0.001083936458 -0.000868372092 C 0.000428467607 0.001888631716 0.000248573549 C -0.000293126417 -0.001827410077 0.000319245877 C -0.000385965434 0.000807057820 -0.000003134363 C 0.000194644908 -0.000575605523 0.000372624005 C -0.000604659648 -0.000280447457 0.000550152928 C 0.000117965806 0.000030520820 0.000161951090 C 0.000583500574 -0.000048129960 0.000264111685 C -0.000129334401 -0.000060138565 0.000089103060 H -0.000064958260 -0.000017756773 -0.000076509524 H 0.000019912571 0.000038624314 -0.000045058472 H -0.000072056995 -0.000048923269 0.000047707465 H 0.000019152311 0.000022686688 0.000007473338 H 0.000029147169 -0.000161107109 -0.000015827131 H 0.000003854391 0.000135290734 -0.000052593664 *** Time spent in gradient calculation: 6.47 sec *** * Info * Energy : -1104.3807308063 a.u. * Info * Gradient : 9.315429e-04 a.u. (RMS) * Info * 1.952512e-03 a.u. (Max) * Info * Time : 13.66 sec Optimization Step 87 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.685421250843 -0.737468061262 1.434939893376 S -1.685498887836 0.736642315027 1.434338895157 C 0.731140504332 0.040992276156 0.190940957878 C -0.731536966858 -0.042445076087 0.190175060787 C 1.553860613567 0.615242780508 -0.755503470118 C -1.553357497174 -0.616544692996 -0.757087013222 C 2.942075984897 0.448742808485 -0.473467637971 C -2.940709914546 -0.447575551231 -0.472403800586 C 3.164642231305 -0.255946545272 0.683445090708 C -3.165807744911 0.256985074058 0.684091755029 H 1.162258160715 1.153583099509 -1.619911298862 H -1.162551208561 -1.155218449816 -1.621702990157 H 3.743228623538 0.845158458872 -1.099389522842 H -3.742076544895 -0.843411650461 -1.098328076881 H 4.119559474163 -0.516521202627 1.138410328506 H -4.120850422022 0.517976906878 1.138632447816 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000080613413 -0.001771020401 -0.000987818321 S -0.000189289391 0.001617361301 -0.001217444731 C 0.000393537154 0.004025879622 0.001068005702 C -0.000752193988 -0.004119156023 0.000906383267 C -0.000124798090 -0.000086645758 0.000164608111 C 0.000481053598 -0.000425695112 -0.000693747443 C 0.000203789828 -0.000023076677 -0.000243994706 C 0.000821260256 0.000513747512 0.000566136786 C -0.000382551087 0.000100589342 0.000011519936 C -0.000513049562 0.000113783834 0.000352836372 H 0.000022239658 0.000037224086 -0.000007297298 H 0.000068433122 -0.000082681827 -0.000078064326 H -0.000007107261 0.000027438966 -0.000010110685 H 0.000115307075 0.000020172334 0.000067478961 H -0.000023304133 0.000004176541 0.000008368425 H -0.000032820984 0.000048046196 0.000085617485 *** Time spent in gradient calculation: 6.23 sec *** * Info * Energy : -1104.3807737948 a.u. * Info * Gradient : 1.714325e-03 a.u. (RMS) * Info * 4.284247e-03 a.u. (Max) * Info * Time : 14.15 sec Optimization Step 88 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.688986790566 -0.732860239208 1.439263607333 S -1.688355254086 0.734651476189 1.440451415567 C 0.731379419227 0.044013152093 0.196176708567 C -0.730997142443 -0.041377441446 0.197363057221 C 1.551187492660 0.613788527658 -0.755691199996 C -1.552611704853 -0.611445419821 -0.753037667346 C 2.939229789989 0.444979099322 -0.474688228883 C -2.942190502751 -0.447158147440 -0.477008282454 C 3.167332418202 -0.257117359604 0.682726484823 C -3.164513386774 0.255300602420 0.681354349772 H 1.158255832087 1.150082714109 -1.620821486100 H -1.158269356447 -1.147194467868 -1.617751757575 H 3.738955307426 0.838868385817 -1.103932531828 H -3.741822347844 -0.841970990758 -1.106010642552 H 4.123600046934 -0.516475657223 1.135642949307 H -4.120353929870 0.514085631082 1.135288786200 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000310499161 -0.001614104594 -0.001228458610 S 0.000318475437 0.002029945017 -0.000606183175 C 0.000527342444 0.004380903253 0.001107239659 C 0.000008692780 -0.004148767920 0.001375262868 C -0.000408507444 0.000283428561 -0.000784112356 C -0.000399677967 0.000659127904 0.000796012068 C -0.000802699182 -0.000413707933 0.000585021298 C -0.001237041020 -0.000591171039 -0.001087227393 C 0.000526405179 -0.000254478498 0.000287228234 C 0.001428255250 -0.000203796829 -0.000436300563 H -0.000060761134 0.000092454260 -0.000069236136 H -0.000130950987 -0.000007563852 0.000061233072 H -0.000110474901 -0.000007950233 0.000075218189 H -0.000110372300 -0.000099233671 -0.000099282575 H 0.000045701690 -0.000022657838 0.000084564382 H 0.000095407580 -0.000082796922 -0.000067550172 *** Time spent in gradient calculation: 6.14 sec *** * Info * Energy : -1104.3807638975 a.u. * Info * Gradient : 1.899410e-03 a.u. (RMS) * Info * 4.549328e-03 a.u. (Max) * Info * Time : 12.63 sec Optimization Step 89 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.688372499123 -0.735733749983 1.437408838720 S -1.688488595424 0.735875949746 1.437489803303 C 0.731226608313 0.041809711108 0.194621429708 C -0.731183802280 -0.041461836377 0.194730528909 C 1.552440770862 0.614548954069 -0.754352889022 C -1.552466008948 -0.614304501374 -0.754128333109 C 2.940888316354 0.447302987775 -0.474349372037 C -2.941016623787 -0.447428553677 -0.474403371033 C 3.166623419066 -0.257312766908 0.681972619960 C -3.166622249981 0.257163852702 0.681958746590 H 1.159516847635 1.152204836081 -1.618581737610 H -1.159416459153 -1.151906866299 -1.618326547222 H 3.740887201630 0.842746804812 -1.102353041089 H -3.740944369360 -0.843021736704 -1.102414036680 H 4.122506290983 -0.517807712667 1.134973531672 H -4.122522944882 0.517510092306 1.135000728050 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000116127249 -0.001612736162 -0.001055693730 S -0.000096026438 0.001612757644 -0.001050456106 C 0.000101889477 0.003944177271 0.001071651033 C -0.000042533011 -0.003930057870 0.001099734325 C -0.000112463676 0.000020576500 -0.000159721989 C 0.000079597933 0.000030053660 -0.000065888687 C -0.000122340334 -0.000051537078 0.000078329247 C 0.000028046634 0.000009080433 0.000002360690 C 0.000013068403 -0.000121085859 0.000031599883 C 0.000050807682 0.000104160853 0.000004262196 H -0.000001502252 0.000039880389 -0.000014609681 H -0.000006379519 -0.000034881245 -0.000005676060 H -0.000024520899 0.000017779973 0.000020154665 H 0.000012944211 -0.000022184362 0.000013850280 H 0.000007221646 -0.000001280484 0.000015873387 H -0.000003931709 -0.000004718921 0.000007523502 *** Time spent in gradient calculation: 6.23 sec *** * Info * Energy : -1104.3807835041 a.u. * Info * Gradient : 1.599301e-03 a.u. (RMS) * Info * 4.088441e-03 a.u. (Max) * Info * Time : 12.86 sec Optimization Step 90 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.687768392542 -0.738071543218 1.435467538167 S -1.687587647707 0.738131375488 1.435442203366 C 0.731163513511 0.040467547227 0.192939884260 C -0.731314001737 -0.040612988000 0.192802495372 C 1.553172789037 0.615211447444 -0.754114835111 C -1.553320035122 -0.615313425696 -0.754316297134 C 2.941549281774 0.448259754184 -0.473548282934 C -2.941639882483 -0.448208984488 -0.473615599954 C 3.166510236843 -0.257266536120 0.682347332866 C -3.166321423918 0.257371830304 0.682311197009 H 1.160648590702 1.153804825062 -1.617919776743 H -1.160869491447 -1.153941295771 -1.618137299149 H 3.741882592868 0.844490753426 -1.100641212236 H -3.742095909957 -0.844346322649 -1.100614840494 H 4.122105413132 -0.518045567153 1.135786602430 H -4.121849729402 0.518254543485 1.135822309427 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000106441081 -0.001618232416 -0.001121110164 S -0.000078902951 0.001663144170 -0.001061464224 C -0.000062553950 0.003692790448 0.001075910267 C -0.000009736514 -0.003687321441 0.001043408285 C -0.000081151505 0.000040850021 -0.000000474485 C 0.000059794914 -0.000061853645 -0.000045236075 C -0.000047476449 -0.000060508068 0.000005031779 C 0.000041225691 0.000046662475 -0.000011432067 C 0.000024195385 -0.000021937503 0.000051695771 C 0.000041512899 0.000011699743 0.000036753151 H -0.000000098929 0.000012501270 -0.000003445208 H -0.000002384357 -0.000014875588 -0.000009898561 H -0.000008731171 -0.000001241834 0.000006806390 H 0.000009630098 -0.000002040622 0.000001928717 H 0.000008819745 0.000012786932 0.000010870027 H -0.000000565450 -0.000012438424 0.000013747959 *** Time spent in gradient calculation: 6.23 sec *** * Info * Energy : -1104.3807847266 a.u. * Info * Gradient : 1.526950e-03 a.u. (RMS) * Info * 3.846842e-03 a.u. (Max) * Info * Time : 12.52 sec Optimization Step 91 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.687712511393 -0.738184347762 1.435601667762 S -1.687917613374 0.738173617974 1.435672053709 C 0.731247920263 0.040568256236 0.193106912321 C -0.731155785618 -0.040314204555 0.193241180653 C 1.553229878846 0.615294803070 -0.754063824395 C -1.553155375987 -0.615112925451 -0.753847715902 C 2.941600882337 0.448415715572 -0.473494571551 C -2.941586288169 -0.448450201252 -0.473412838552 C 3.166380387989 -0.257530536595 0.682176737369 C -3.166579805332 0.257442363359 0.682240972779 H 1.160639843879 1.153840288066 -1.617865443720 H -1.160484627331 -1.153606279075 -1.617638884513 H 3.741987527644 0.844554397607 -1.100587594118 H -3.741861777163 -0.844696197308 -1.100581119671 H 4.121955677282 -0.518782409264 1.135369277757 H -4.122212515092 0.518574597177 1.135384441669 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000068649641 -0.001647612979 -0.001047482325 S -0.000086150135 0.001606573080 -0.001095684751 C -0.000081915556 0.003651665708 0.001064959621 C 0.000153075291 -0.003648846119 0.001097067746 C -0.000035617692 0.000034165649 -0.000050775227 C 0.000045290649 -0.000011026108 -0.000000114564 C -0.000017556492 0.000010162946 0.000005470758 C 0.000010389052 -0.000006432403 0.000009043097 C -0.000036955992 -0.000023340179 0.000003651310 C -0.000010664135 0.000031035536 0.000010286599 H 0.000002783939 0.000004596580 -0.000008372009 H -0.000002227039 -0.000001418372 -0.000000828331 H -0.000004252287 0.000002208079 0.000000767895 H 0.000000844251 -0.000000570263 0.000003368216 H -0.000000682712 0.000002318725 0.000003208514 H -0.000005019087 -0.000003472414 -0.000001416722 *** Time spent in gradient calculation: 6.14 sec *** * Info * Energy : -1104.3807851849 a.u. * Info * Gradient : 1.513137e-03 a.u. (RMS) * Info * 3.813275e-03 a.u. (Max) * Info * Time : 11.46 sec Optimization Step 92 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.687712511393 -0.738184347762 1.435601667762 S -1.687917613374 0.738173617974 1.435672053709 C 0.731247920263 0.040568256236 0.193106912321 C -0.731155785618 -0.040314204555 0.193241180653 C 1.553229878846 0.615294803070 -0.754063824395 C -1.553155375987 -0.615112925451 -0.753847715902 C 2.941600882337 0.448415715572 -0.473494571551 C -2.941586288169 -0.448450201252 -0.473412838552 C 3.166380387989 -0.257530536595 0.682176737369 C -3.166579805332 0.257442363359 0.682240972779 H 1.160639843879 1.153840288066 -1.617865443720 H -1.160484627331 -1.153606279075 -1.617638884513 H 3.741987527644 0.844554397607 -1.100587594118 H -3.741861777163 -0.844696197308 -1.100581119671 H 4.121955677282 -0.518782409264 1.135369277757 H -4.122212515092 0.518574597177 1.135384441669 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000068649641 -0.001647612979 -0.001047482325 S -0.000086150135 0.001606573080 -0.001095684751 C -0.000081915556 0.003651665708 0.001064959621 C 0.000153075291 -0.003648846119 0.001097067746 C -0.000035617692 0.000034165649 -0.000050775227 C 0.000045290649 -0.000011026108 -0.000000114565 C -0.000017556492 0.000010162946 0.000005470758 C 0.000010389053 -0.000006432403 0.000009043097 C -0.000036955992 -0.000023340179 0.000003651310 C -0.000010664135 0.000031035536 0.000010286599 H 0.000002783939 0.000004596580 -0.000008372009 H -0.000002227039 -0.000001418372 -0.000000828331 H -0.000004252287 0.000002208079 0.000000767895 H 0.000000844251 -0.000000570263 0.000003368216 H -0.000000682712 0.000002318725 0.000003208514 H -0.000005019087 -0.000003472414 -0.000001416722 *** Time spent in gradient calculation: 6.17 sec *** * Info * Energy : -1104.3807851849 a.u. * Info * Gradient : 1.513137e-03 a.u. (RMS) * Info * 3.813275e-03 a.u. (Max) * Info * Time : 6.90 sec Optimization Step 93 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.672887044346 -0.660960017702 1.475845052048 S -1.672667495767 0.660997237894 1.475787335303 C 0.731753073309 0.025734751639 0.169040798547 C -0.731949528449 -0.025983407455 0.168839688138 C 1.565316938541 0.568587886398 -0.786756493163 C -1.565482553654 -0.568720647088 -0.787087292671 C 2.950193105307 0.422052773225 -0.478813045083 C -2.950272912107 -0.421954350969 -0.478922318496 C 3.160769472729 -0.221037261134 0.715558242700 C -3.160545862417 0.221146558787 0.715508827093 H 1.183124264714 1.068603013998 -1.677935811687 H -1.183392925637 -1.068755237776 -1.678307501188 H 3.757969045535 0.792295334553 -1.112231288818 H -3.758202447663 -0.792043420534 -1.112234464022 H 4.110552386410 -0.450875289803 1.197061522842 H -4.110249357845 0.451097749432 1.197107985676 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000448830104 0.000202498323 -0.000151523213 S -0.000419046546 -0.000146130036 -0.000078094377 C 0.001176898856 -0.001265989748 -0.000956479001 C -0.001278561775 0.001262541585 -0.001004990219 C -0.000197616027 0.001481171070 0.001340656008 C 0.000178342441 -0.001511256046 0.001266579580 C 0.000159574147 -0.000065363106 -0.000156907589 C -0.000150595997 0.000059262206 -0.000165136995 C -0.000207567149 -0.000917456988 -0.000180478554 C 0.000278114124 0.000905399497 -0.000192850596 H -0.000038039274 0.000099693385 0.000071163453 H 0.000036692827 -0.000103371582 0.000060577502 H 0.000011569313 0.000150126948 0.000071002025 H -0.000007554994 -0.000152181523 0.000066294960 H 0.000059822052 0.000090941815 -0.000001000658 H -0.000050813211 -0.000089886269 0.000005121918 *** Time spent in gradient calculation: 6.18 sec *** * Info * Energy : -1104.3814883190 a.u. * Info * Gradient : 1.079050e-03 a.u. (RMS) * Info * 2.058819e-03 a.u. (Max) * Info * Time : 13.30 sec Optimization Step 94 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.660575933306 -0.609518715614 1.502758261872 S -1.660687829419 0.609438550371 1.502815280675 C 0.731030300300 0.021034377589 0.160242048662 C -0.730981735362 -0.020971457806 0.160335763200 C 1.570811527466 0.521152171588 -0.813804069384 C -1.570780456670 -0.521061384115 -0.813692903084 C 2.952537696527 0.398165363872 -0.482731099489 C -2.952531760243 -0.398136049918 -0.482681426694 C 3.153775525265 -0.183127852396 0.744435050618 C -3.153908149836 0.183110360961 0.744478984043 H 1.195695120659 0.977536802790 -1.731012292207 H -1.195639182527 -0.977399447506 -1.730911942123 H 3.765438720364 0.741488644871 -1.124656916681 H -3.765377820960 -0.741468940563 -1.124670042564 H 4.099341187916 -0.384054767449 1.246617267711 H -4.099504076425 0.383997349603 1.246624131516 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000219098496 -0.001091162515 -0.000341416905 S -0.000236514246 0.001067746947 -0.000375519261 C 0.001557560213 -0.001657307159 -0.000609455970 C -0.001517274030 0.001656579948 -0.000586072018 C -0.000421351939 0.001543889102 0.000625455312 C 0.000433914058 -0.001534651006 0.000647786424 C 0.000014332103 -0.000209912553 0.000077155217 C -0.000008486815 0.000214852522 0.000089485752 C -0.000365075186 0.000137050537 0.000251507453 C 0.000327129622 -0.000129591417 0.000260722288 H -0.000075569415 -0.000135149246 -0.000091922592 H 0.000077123548 0.000136236337 -0.000088415252 H -0.000032146623 -0.000025117116 -0.000014293712 H 0.000031800207 0.000026273699 -0.000011310074 H 0.000033138513 0.000167560182 0.000079615241 H -0.000037691195 -0.000167303001 0.000077816399 *** Time spent in gradient calculation: 6.20 sec *** * Info * Energy : -1104.3819482836 a.u. * Info * Gradient : 1.123404e-03 a.u. (RMS) * Info * 2.354591e-03 a.u. (Max) * Info * Time : 13.45 sec Optimization Step 95 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.666143749472 -0.553029289077 1.536524559736 S -1.666074645011 0.553016637716 1.536546442842 C 0.729214450823 0.029265654433 0.178072275970 C -0.729284323695 -0.029336369116 0.178033137531 C 1.566306105624 0.481485987033 -0.822285724344 C -1.566398197118 -0.481476990544 -0.822354256263 C 2.949740027192 0.376815617469 -0.492902444665 C -2.949829161258 -0.376764926861 -0.492982337231 C 3.156504321958 -0.153255324899 0.756220974977 C -3.156409754944 0.153282173964 0.756185741005 H 1.187606691759 0.894960922257 -1.758073132685 H -1.187716219190 -0.894937582823 -1.758156156936 H 3.759406864793 0.690599774849 -1.153799279121 H -3.759545700859 -0.690486930733 -1.153850027847 H 4.104206687184 -0.338667879371 1.260131660366 H -4.104078187566 0.338713577872 1.260149765382 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000248381462 -0.001604081450 -0.000850691838 S 0.000266417515 0.001623737713 -0.000818203202 C 0.000022841512 0.000502855532 0.000295977674 C -0.000046832856 -0.000503397569 0.000284233769 C -0.000071526532 0.000272460311 0.000736527925 C 0.000055692241 -0.000269091689 0.000739016628 C 0.000557166385 0.000442240870 -0.000019970421 C -0.000584614853 -0.000453905127 -0.000048227415 C -0.000196044531 0.000686653549 0.000087985268 C 0.000245516203 -0.000694059760 0.000071982400 H -0.000027755552 -0.000341644671 -0.000068462109 H 0.000024789910 0.000341241895 -0.000069608484 H 0.000058596211 -0.000145157478 -0.000065463936 H -0.000060380012 0.000143335177 -0.000069260345 H 0.000027339868 -0.000066794948 -0.000107590143 H -0.000022806755 0.000065607285 -0.000107718687 *** Time spent in gradient calculation: 6.09 sec *** * Info * Energy : -1104.3823496567 a.u. * Info * Gradient : 8.333940e-04 a.u. (RMS) * Info * 1.837650e-03 a.u. (Max) * Info * Time : 13.35 sec Optimization Step 96 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.669831675920 -0.497805781892 1.565308291177 S -1.670299061133 0.497511649342 1.565359213150 C 0.727309306357 0.045269702067 0.193612102545 C -0.727038148547 -0.045058893492 0.193911218239 C 1.557205507131 0.457943701715 -0.830649132960 C -1.556901791448 -0.457772282626 -0.830281094696 C 2.939837598619 0.354363350281 -0.500330466802 C -2.939562047713 -0.354278028703 -0.499963412205 C 3.157983842904 -0.133909503526 0.763880023149 C -3.158641783523 0.133852179722 0.764116821501 H 1.176428683429 0.841835179563 -1.778266101657 H -1.176075577500 -0.841583745274 -1.777904950476 H 3.746683225324 0.642473182409 -1.176017585049 H -3.746159111849 -0.642465173594 -1.175899682474 H 4.108169880554 -0.306430208432 1.267635719056 H -4.108990385349 0.306239308861 1.267636345987 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000016118624 -0.001508343965 -0.000707162569 S -0.000090778450 0.001400520321 -0.000899805065 C -0.000034238423 0.003660686410 0.000527266042 C 0.000184159131 -0.003662029369 0.000610476577 C -0.000441347403 0.000693293274 -0.001990739468 C 0.000534115745 -0.000699982858 -0.001979827838 C -0.001791654531 -0.000593368516 0.001544426712 C 0.001925783100 0.000654538811 0.001694387187 C 0.001325597823 0.000381538764 0.000612852644 C -0.001594008511 -0.000340264039 0.000697129004 H -0.000155476747 -0.000050237016 -0.000230451243 H 0.000171469077 0.000050674378 -0.000221623430 H -0.000213084899 -0.000176643311 0.000083835635 H 0.000222245735 0.000184960586 0.000106505035 H 0.000039199619 -0.000306419281 0.000074216474 H -0.000065899547 0.000311095242 0.000074655157 *** Time spent in gradient calculation: 6.12 sec *** * Info * Energy : -1104.3825000434 a.u. * Info * Gradient : 1.957495e-03 a.u. (RMS) * Info * 3.717130e-03 a.u. (Max) * Info * Time : 13.25 sec Optimization Step 97 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.678718771216 -0.484700046165 1.577532621330 S -1.678827488976 0.484609319782 1.577669422528 C 0.727538659324 0.044412769318 0.206561334097 C -0.727387085551 -0.044233515095 0.206802754685 C 1.555338394943 0.446710167736 -0.823851024506 C -1.555359307839 -0.446502160162 -0.823465770870 C 2.941934368456 0.346406826245 -0.510102631089 C -2.942086271426 -0.346453782339 -0.510171013463 C 3.159808539989 -0.130304242182 0.758620260195 C -3.159858168906 0.130204119537 0.758581520809 H 1.168060383195 0.825481290790 -1.770745179447 H -1.167976377793 -0.825188975459 -1.770339697975 H 3.744577676747 0.630454010622 -1.192748711262 H -3.744633828863 -0.630540415528 -1.192923183512 H 4.112044700993 -0.294353737601 1.261131389310 H -4.112113191209 0.294180848867 1.261076904692 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000304601472 -0.001522825923 0.000020351612 S 0.000311260390 0.001500032874 -0.000011247998 C -0.000518456659 0.003345848110 0.000888933215 C 0.000630506472 -0.003335162643 0.000949152942 C 0.000527298114 -0.000322425582 0.000653133390 C -0.000551883219 0.000374125013 0.000801813842 C 0.000948982105 0.000099263462 -0.000995220336 C -0.001057761807 -0.000132489416 -0.001076134604 C -0.001079662844 0.000466126617 -0.000409317941 C 0.001117694689 -0.000471100754 -0.000440043766 H 0.000109289465 0.000018862918 0.000034775286 H -0.000117849429 -0.000013790621 0.000051197560 H 0.000092610541 0.000033367707 -0.000118194255 H -0.000106938852 -0.000036072098 -0.000123481625 H -0.000108721325 -0.000066526986 -0.000107740791 H 0.000108234261 0.000062766191 -0.000121301695 *** Time spent in gradient calculation: 6.13 sec *** * Info * Energy : -1104.3826028772 a.u. * Info * Gradient : 1.558876e-03 a.u. (RMS) * Info * 3.524449e-03 a.u. (Max) * Info * Time : 12.51 sec Optimization Step 98 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.678749052416 -0.491154712853 1.571455568110 S -1.678408267297 0.491220815321 1.571354426720 C 0.728030649129 0.037917882086 0.199902737883 C -0.728367242367 -0.038341301695 0.199530182667 C 1.557900288946 0.445841920800 -0.825953876314 C -1.558132545017 -0.446073793484 -0.826543666362 C 2.943568450101 0.348834988779 -0.505788266848 C -2.943655364036 -0.348683047515 -0.505950813418 C 3.163364569533 -0.132920009715 0.760606687506 C -3.163012961323 0.133105711292 0.760527261159 H 1.172866438068 0.827590905003 -1.772532449744 H -1.173255834477 -0.827881914131 -1.773175685480 H 3.746977446548 0.638267343614 -1.185158471642 H -3.747311110090 -0.637894850572 -1.185122082098 H 4.115066945786 -0.295267655740 1.264911615506 H -4.114597064537 0.295620129482 1.264992827838 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000338087517 -0.000908367912 -0.001019318886 S -0.000286684356 0.000985791475 -0.000888721135 C -0.000545354118 0.002131218861 0.000290589723 C 0.000362884864 -0.002145370394 0.000192272521 C -0.000115632689 -0.000257949741 0.000423291143 C 0.000087725520 0.000217001443 0.000279150666 C 0.000035929384 0.000061022484 0.000186112555 C -0.000004702150 -0.000062157922 0.000182796326 C 0.000557602728 -0.000013465810 0.000123824674 C -0.000452127219 -0.000001531322 0.000105721954 H -0.000034784041 -0.000056094575 0.000054802796 H 0.000034309482 0.000050624604 0.000035247007 H 0.000029084695 0.000011487351 0.000049693818 H -0.000020683909 -0.000013100444 0.000042649990 H 0.000070715777 -0.000009187572 -0.000037370538 H -0.000056330159 0.000010055914 -0.000024735992 *** Time spent in gradient calculation: 6.15 sec *** * Info * Energy : -1104.3826556546 a.u. * Info * Gradient : 9.538349e-04 a.u. (RMS) * Info * 2.218997e-03 a.u. (Max) * Info * Time : 12.55 sec Optimization Step 99 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.671877560917 -0.485442717126 1.572919296637 S -1.672065914894 0.485338083591 1.572984244791 C 0.727908424580 0.039999810962 0.195565112735 C -0.727798256428 -0.039850197967 0.195726729365 C 1.559022701611 0.445640433887 -0.830543925755 C -1.558949750870 -0.445497853549 -0.830321962349 C 2.943216824920 0.347941567346 -0.504944161384 C -2.943194213653 -0.347921892301 -0.504861370340 C 3.157898837656 -0.130281694857 0.763792179470 C -3.158116890454 0.130222189655 0.763854800125 H 1.176705660768 0.824753996249 -1.779339865715 H -1.176581060640 -0.824548362325 -1.779117552191 H 3.749327358089 0.634264318168 -1.182417534793 H -3.749200424012 -0.634282004032 -1.182441998496 H 4.107926116512 -0.291737012787 1.271455350816 H -4.108198075737 0.291586535122 1.271451592262 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000065337682 -0.001143400360 -0.000173777413 S 0.000035646864 0.001107066588 -0.000237846562 C 0.000144453397 0.002373863861 0.000450516564 C -0.000066936972 -0.002370316929 0.000493759442 C -0.000018168691 0.000149095772 -0.000361855113 C 0.000038106490 -0.000136523564 -0.000313409869 C -0.000128131176 0.000037368581 0.000094925350 C 0.000132511095 -0.000029871782 0.000112534553 C -0.000162969152 -0.000013779840 -0.000018114747 C 0.000098257202 0.000023621647 -0.000002530408 H -0.000012474316 0.000003415644 -0.000039579971 H 0.000014510472 -0.000001790942 -0.000032284985 H -0.000029323374 0.000008678282 -0.000005896291 H 0.000027521907 -0.000007150208 -0.000001239060 H -0.000018586943 -0.000040505027 0.000016802654 H 0.000010910979 0.000040238447 0.000012940573 *** Time spent in gradient calculation: 6.09 sec *** * Info * Energy : -1104.3826790832 a.u. * Info * Gradient : 9.593946e-04 a.u. (RMS) * Info * 2.422123e-03 a.u. (Max) * Info * Time : 12.76 sec Optimization Step 100 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.675572354044 -0.480879016500 1.576136921769 S -1.675612495964 0.480829610510 1.576172805651 C 0.727807307091 0.040564347139 0.199797770124 C -0.727806533651 -0.040534179488 0.199834505776 C 1.557728614544 0.442161677726 -0.828861346759 C -1.557752561366 -0.442093017744 -0.828816096608 C 2.942791755751 0.344783254684 -0.506984788596 C -2.942832669336 -0.344752242164 -0.506994662261 C 3.160237672812 -0.128331159102 0.763150913814 C -3.160275341739 0.128317411778 0.763156775072 H 1.173687481576 0.818411160170 -1.778078269165 H -1.173699544636 -0.818303097992 -1.778042254459 H 3.747284111217 0.628490465846 -1.187486445002 H -3.747310877711 -0.628441789416 -1.187521416700 H 4.111264848629 -0.287568153813 1.269629330655 H -4.111305853006 0.287529031238 1.269636763443 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000052189087 -0.001113858394 -0.000465691771 S -0.000052903181 0.001109311689 -0.000472649334 C -0.000190240156 0.002516343990 0.000450495185 C 0.000206922773 -0.002515146055 0.000459565222 C 0.000013084034 0.000012617782 0.000032872477 C -0.000014751618 -0.000005884047 0.000052526783 C 0.000015394069 -0.000072803517 -0.000028499519 C -0.000027716867 0.000069227699 -0.000036760782 C 0.000008116808 0.000080212504 0.000007896049 C -0.000007061879 -0.000079938413 0.000004914990 H -0.000002338657 0.000004398222 0.000002414864 H 0.000001466273 -0.000003742924 0.000004746348 H 0.000001439228 -0.000004436646 -0.000002613297 H -0.000003157540 0.000004209298 -0.000002941623 H -0.000001610995 -0.000006259124 -0.000004488377 H 0.000001171850 0.000005747045 -0.000006188694 *** Time spent in gradient calculation: 6.15 sec *** * Info * Energy : -1104.3826920190 a.u. * Info * Gradient : 1.003093e-03 a.u. (RMS) * Info * 2.565147e-03 a.u. (Max) * Info * Time : 12.66 sec Optimization Step 101 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.675147134824 -0.480951008834 1.575973544798 S -1.675138331474 0.480917362935 1.575968351909 C 0.727829302837 0.039971901306 0.199138701622 C -0.727896137853 -0.040027667998 0.199085683899 C 1.558079961055 0.441693520263 -0.829196849136 C -1.558119637496 -0.441691051017 -0.829299079536 C 2.943037370758 0.345085975748 -0.506600103528 C -2.943046949140 -0.345020078507 -0.506602103348 C 3.160066475837 -0.128555778386 0.763417021448 C -3.160074639659 0.128584543640 0.763431085953 H 1.174342308216 0.817891539505 -1.778552972190 H -1.174411863759 -0.817870989580 -1.778676826838 H 3.747742415679 0.629238415169 -1.186665437891 H -3.747781145939 -0.629119034209 -1.186653524523 H 4.110930418217 -0.287597971180 1.270268507615 H -4.110928755022 0.287634725544 1.270299002494 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000065556440 -0.001061783263 -0.000448711528 S -0.000064902555 0.001068078943 -0.000439549675 C -0.000163001335 0.002407199806 0.000445872508 C 0.000137361580 -0.002410285989 0.000432317876 C 0.000004739487 -0.000033407210 0.000022808181 C -0.000001398919 0.000023559716 -0.000008376815 C 0.000022692708 0.000025442412 -0.000003029713 C -0.000001772648 -0.000019552550 0.000011736576 C -0.000002575946 -0.000002872332 -0.000009614915 C -0.000001594160 0.000003602493 -0.000004824342 H -0.000001175581 -0.000002500192 0.000002827827 H 0.000002732035 0.000001374629 -0.000000658264 H 0.000002823535 0.000006342866 0.000001116195 H 0.000000022058 -0.000005855435 0.000001886698 H 0.000001135971 -0.000005268880 -0.000005627524 H -0.000000637362 0.000005921535 -0.000002750869 *** Time spent in gradient calculation: 6.12 sec *** * Info * Energy : -1104.3826978858 a.u. * Info * Gradient : 9.588666e-04 a.u. (RMS) * Info * 2.453565e-03 a.u. (Max) * Info * Time : 11.35 sec Optimization Step 102 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674973908614 -0.480248190758 1.576243326275 S -1.675009709631 0.480222811011 1.576298318321 C 0.727859395094 0.040061247881 0.199042994432 C -0.727847876521 -0.039985631364 0.199102957237 C 1.558129883986 0.441365099473 -0.829451562841 C -1.558170305610 -0.441265570280 -0.829357919401 C 2.943011016565 0.344633932047 -0.506597979939 C -2.943091890217 -0.344628822638 -0.506641237778 C 3.159991122938 -0.128251092926 0.763714260604 C -3.159995418978 0.128210456358 0.763699934581 H 1.174531024471 0.817170056421 -1.779022210078 H -1.174539131029 -0.817023170086 -1.778931186892 H 3.747806928252 0.628301809183 -1.186753624878 H -3.747868890134 -0.628297342249 -1.186822742420 H 4.110803548236 -0.286985712819 1.270759618529 H -4.110806432690 0.286905002444 1.270758009175 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000063057575 -0.001067322866 -0.000444662601 S -0.000056349433 0.001065967316 -0.000444345319 C -0.000124380017 0.002405420328 0.000430649019 C 0.000151657227 -0.002401700778 0.000445313086 C -0.000005863717 0.000009812663 -0.000022270279 C -0.000005887029 0.000005701023 0.000023290574 C -0.000021492457 -0.000010736693 0.000019081604 C -0.000019331578 -0.000002038164 -0.000013828866 C 0.000016517444 0.000005305905 0.000008107775 C 0.000009229977 -0.000009194629 -0.000005339477 H -0.000003089956 0.000000988545 -0.000002373736 H -0.000000375976 0.000000548463 0.000002181963 H -0.000002681941 0.000000319586 0.000001933856 H -0.000002211348 -0.000001557553 -0.000000870921 H 0.000001259147 -0.000002024305 0.000001355343 H -0.000000053573 0.000000510036 -0.000002843871 *** Time spent in gradient calculation: 6.10 sec *** * Info * Energy : -1104.3827011080 a.u. * Info * Gradient : 9.571311e-04 a.u. (RMS) * Info * 2.447339e-03 a.u. (Max) * Info * Time : 11.52 sec Optimization Step 103 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674949440843 -0.479831892322 1.576546606900 S -1.675002397616 0.479765912191 1.576536868273 C 0.727828430756 0.040032880008 0.199200619294 C -0.727865592624 -0.040062412363 0.199172745910 C 1.558152333915 0.441016276894 -0.829387012728 C -1.558142593524 -0.441003583477 -0.829463402336 C 2.943066882207 0.344361119316 -0.506675536132 C -2.943021129804 -0.344286574465 -0.506615727295 C 3.159925223939 -0.128074023269 0.763826678993 C -3.160027031517 0.128099231012 0.763878674425 H 1.174545759831 0.816534694243 -1.779065286675 H -1.174565108172 -0.816498715966 -1.779164969134 H 3.747858966276 0.627760206066 -1.186951814449 H -3.747811442428 -0.627646809745 -1.186905655976 H 4.110723795584 -0.286600380214 1.270957929246 H -4.110839218185 0.286619265198 1.270990745083 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000050282541 -0.001071595350 -0.000434503625 S -0.000065892031 0.001063682702 -0.000451574267 C -0.000142395011 0.002405584740 0.000443756824 C 0.000130435810 -0.002409125990 0.000437862691 C 0.000011346607 0.000001735141 0.000022499217 C 0.000007695533 -0.000016609966 -0.000018706215 C 0.000022556550 -0.000003256878 -0.000025186805 C 0.000026742280 0.000020058199 0.000018282230 C -0.000023723393 0.000013697499 -0.000007696084 C -0.000023555095 -0.000006351227 0.000012168817 H 0.000002457647 0.000000696360 0.000001159105 H 0.000002141457 -0.000002098079 -0.000002285906 H 0.000002318791 -0.000000036922 -0.000002760367 H 0.000002997641 0.000001859465 0.000001798170 H -0.000001794117 0.000001902021 -0.000001676949 H -0.000001616112 -0.000000139800 0.000002234733 *** Time spent in gradient calculation: 6.05 sec *** * Info * Energy : -1104.3827029099 a.u. * Info * Gradient : 9.585643e-04 a.u. (RMS) * Info * 2.452066e-03 a.u. (Max) * Info * Time : 10.83 sec Optimization Step 104 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.675000054281 -0.479682086194 1.576650028693 S -1.674996011831 0.479657931674 1.576661739479 C 0.727823520690 0.039994275983 0.199258964075 C -0.727874075995 -0.040011230770 0.199232044426 C 1.558130785555 0.440824533697 -0.829398366361 C -1.558177528205 -0.440794266206 -0.829451262812 C 2.943035640157 0.344268562201 -0.506615842713 C -2.943072590967 -0.344223345977 -0.506637577628 C 3.159994969643 -0.128090662574 0.763895755724 C -3.159989091566 0.128098050302 0.763896956559 H 1.174528551980 0.816231391135 -1.779123076160 H -1.174587402076 -0.816174609827 -1.779192187248 H 3.747808329148 0.627638265568 -1.186925339558 H -3.747865217030 -0.627555515908 -1.186939311875 H 4.110808604412 -0.286574334340 1.271014114763 H -4.110792251081 0.286578058915 1.271035238536 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000063753821 -0.001059701168 -0.000447024100 S -0.000058954666 0.001065891314 -0.000436341936 C -0.000146231165 0.002403160370 0.000444268571 C 0.000132849468 -0.002404111996 0.000436974989 C 0.000000914061 -0.000005529924 0.000006929563 C -0.000003952242 0.000003291669 -0.000001842940 C 0.000001341471 0.000002029027 -0.000000016481 C -0.000001416105 -0.000002937694 -0.000002477419 C 0.000003672888 0.000000368577 -0.000000104057 C 0.000006729375 -0.000001923090 -0.000002478324 H 0.000000156687 0.000000435625 0.000000145360 H -0.000000444900 -0.000000743653 -0.000001130088 H 0.000000359133 0.000000921293 0.000000347002 H -0.000000018052 -0.000001139953 -0.000000425756 H 0.000000593248 0.000000075808 -0.000001102632 H 0.000000652824 -0.000000089679 -0.000000349396 *** Time spent in gradient calculation: 6.19 sec *** * Info * Energy : -1104.3827039370 a.u. * Info * Gradient : 9.565352e-04 a.u. (RMS) * Info * 2.448252e-03 a.u. (Max) * Info * Time : 10.89 sec Optimization Step 105 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674947237057 -0.479674562356 1.576715579352 S -1.674998608654 0.479631383315 1.576746117699 C 0.727851791261 0.039977610950 0.199262142789 C -0.727853777598 -0.039934489527 0.199293782284 C 1.558177863841 0.440740505000 -0.829410775627 C -1.558193161296 -0.440670238540 -0.829374740855 C 2.943064435457 0.344143952956 -0.506568896694 C -2.943091846704 -0.344112971706 -0.506566138719 C 3.159963970261 -0.128171788049 0.763971059070 C -3.160017167982 0.128153182787 0.763986301103 H 1.174615880160 0.816124319433 -1.779161386978 H -1.174620641696 -0.816014402372 -1.779135672820 H 3.747871841261 0.627449787652 -1.186863744256 H -3.747881887536 -0.627407856099 -1.186886330999 H 4.110756879749 -0.286654998548 1.271128050204 H -4.110817519047 0.286606127732 1.271139325248 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000060522929 -0.001062853967 -0.000438344741 S -0.000064153458 0.001057185495 -0.000448088386 C -0.000130436746 0.002397777639 0.000435033287 C 0.000145552165 -0.002396734565 0.000443326234 C 0.000002588329 -0.000001822531 -0.000002734475 C -0.000001002240 0.000005584969 0.000010140605 C -0.000001402013 0.000003427324 0.000000091416 C -0.000002891571 -0.000003881796 -0.000001205606 C -0.000003170730 -0.000000640395 -0.000001085584 C -0.000003612542 0.000001593756 -0.000000334587 H 0.000000540896 0.000000641454 -0.000001189103 H -0.000000665285 -0.000000186815 0.000000489074 H -0.000000208080 0.000000920845 -0.000000060786 H -0.000000645409 -0.000000847159 0.000000335013 H -0.000000261941 0.000000578530 0.000000066056 H -0.000000752760 -0.000000741932 -0.000001070451 *** Time spent in gradient calculation: 6.18 sec *** * Info * Energy : -1104.3827045084 a.u. * Info * Gradient : 9.541324e-04 a.u. (RMS) * Info * 2.441733e-03 a.u. (Max) * Info * Time : 10.82 sec Optimization Step 106 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674913876617 -0.479684349581 1.576819626640 S -1.674949332882 0.479646597735 1.576844264007 C 0.727846370242 0.039935507750 0.199336950284 C -0.727863462173 -0.039909980235 0.199350344512 C 1.558202377192 0.440638564290 -0.829335211507 C -1.558226693200 -0.440580469123 -0.829327048788 C 2.943082335240 0.343977454850 -0.506486666625 C -2.943111634792 -0.343942108632 -0.506490184838 C 3.159956099708 -0.128278476030 0.764080316902 C -3.159992746325 0.128267839204 0.764092009994 H 1.174671895913 0.816006078622 -1.779104560123 H -1.174692743657 -0.815912256192 -1.779108685603 H 3.747906243541 0.627207770164 -1.186793286357 H -3.747929281660 -0.627153758885 -1.186812090917 H 4.110737078307 -0.286760657293 1.271260181546 H -4.110776031724 0.286728080859 1.271274563998 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000061228660 -0.001060938111 -0.000441261254 S -0.000062605333 0.001058672508 -0.000445072435 C -0.000131883079 0.002395373859 0.000437471018 C 0.000138209235 -0.002394890328 0.000441021479 C 0.000001775676 0.000001519623 0.000000206898 C -0.000001312496 0.000000183600 0.000005901880 C -0.000002198564 0.000000633611 -0.000000832195 C -0.000000128555 -0.000001007176 -0.000001822023 C -0.000000958964 -0.000000486523 0.000000268031 C -0.000001251921 0.000000840164 0.000000440593 H 0.000001062813 0.000000820130 -0.000000881078 H -0.000001148791 -0.000000639473 -0.000000212370 H -0.000000226226 0.000000178202 -0.000000084503 H -0.000000207092 -0.000000187647 -0.000000000041 H -0.000000012191 0.000001447810 0.000000379059 H -0.000000340341 -0.000001520626 -0.000000155147 *** Time spent in gradient calculation: 6.17 sec *** * Info * Energy : -1104.3827048317 a.u. * Info * Gradient : 9.533691e-04 a.u. (RMS) * Info * 2.439078e-03 a.u. (Max) * Info * Time : 10.43 sec Optimization Step 107 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.674913876617 -0.479684349581 1.576819626640 S -1.674949332882 0.479646597735 1.576844264007 C 0.727846370242 0.039935507750 0.199336950284 C -0.727863462173 -0.039909980235 0.199350344512 C 1.558202377192 0.440638564290 -0.829335211507 C -1.558226693200 -0.440580469123 -0.829327048788 C 2.943082335240 0.343977454850 -0.506486666625 C -2.943111634792 -0.343942108632 -0.506490184838 C 3.159956099708 -0.128278476030 0.764080316902 C -3.159992746325 0.128267839204 0.764092009994 H 1.174671895913 0.816006078622 -1.779104560123 H -1.174692743657 -0.815912256192 -1.779108685603 H 3.747906243541 0.627207770164 -1.186793286357 H -3.747929281660 -0.627153758885 -1.186812090917 H 4.110737078307 -0.286760657293 1.271260181546 H -4.110776031724 0.286728080859 1.271274563998 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000061228660 -0.001060938111 -0.000441261254 S -0.000062605333 0.001058672508 -0.000445072435 C -0.000131883079 0.002395373859 0.000437471018 C 0.000138209235 -0.002394890328 0.000441021479 C 0.000001775676 0.000001519623 0.000000206898 C -0.000001312496 0.000000183600 0.000005901880 C -0.000002198564 0.000000633611 -0.000000832195 C -0.000000128555 -0.000001007176 -0.000001822023 C -0.000000958964 -0.000000486523 0.000000268031 C -0.000001251921 0.000000840164 0.000000440593 H 0.000001062813 0.000000820130 -0.000000881078 H -0.000001148791 -0.000000639473 -0.000000212370 H -0.000000226226 0.000000178202 -0.000000084503 H -0.000000207092 -0.000000187647 -0.000000000041 H -0.000000012191 0.000001447810 0.000000379059 H -0.000000340341 -0.000001520626 -0.000000155147 *** Time spent in gradient calculation: 6.10 sec *** * Info * Energy : -1104.3827048317 a.u. * Info * Gradient : 9.533691e-04 a.u. (RMS) * Info * 2.439078e-03 a.u. (Max) * Info * Time : 6.87 sec Optimization Step 108 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.661692009461 -0.396325718151 1.603379946129 S -1.661704037685 0.396291711552 1.603389845980 C 0.728533189712 0.023764410107 0.183150083739 C -0.728577099610 -0.023768984888 0.183129665416 C 1.568012018952 0.389252879368 -0.851208373607 C -1.568047926844 -0.389213132064 -0.851253193115 C 2.949698515813 0.313576093209 -0.509581435814 C -2.949724190297 -0.313530181943 -0.509590351723 C 3.154422882224 -0.090612626048 0.786245034194 C -3.154437947248 0.090612945972 0.786252847904 H 1.193109669443 0.723032268811 -1.819762589238 H -1.193155632408 -0.722960698033 -1.819823001516 H 3.760730775749 0.567975915984 -1.193895674187 H -3.760768178769 -0.567897065345 -1.193902384647 H 4.100128335262 -0.215678251545 1.311917484070 H -4.100138512954 0.215666333933 1.311937002257 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000101967408 0.001034144239 0.000378885882 S -0.000100478965 -0.001031406603 0.000384093400 C 0.001075787138 -0.002776885151 -0.001141871810 C -0.001085510328 0.002775979174 -0.001147269421 C -0.000307083678 0.001432515720 0.000737664662 C 0.000306955651 -0.001435088911 0.000727511189 C 0.000186379473 -0.000317020353 -0.000100460980 C -0.000181204888 0.000318120042 -0.000097482629 C -0.000264147325 -0.000865639237 -0.000039807470 C 0.000265788290 0.000865366364 -0.000039288284 H -0.000128169964 0.000183454773 0.000095692779 H 0.000128459522 -0.000183759395 0.000094495480 H 0.000000881611 0.000191408509 0.000051555145 H -0.000000047552 -0.000191343412 0.000051582997 H 0.000060343181 0.000154626032 0.000014241956 H -0.000059922085 -0.000154472902 0.000015146534 *** Time spent in gradient calculation: 6.11 sec *** * Info * Energy : -1104.3829431586 a.u. * Info * Gradient : 1.377822e-03 a.u. (RMS) * Info * 3.193841e-03 a.u. (Max) * Info * Time : 13.35 sec Optimization Step 109 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.651630601978 -0.349770411173 1.615473560838 S -1.651643321643 0.349736871999 1.615481895205 C 0.728761618943 0.014113580765 0.173376894703 C -0.728805684532 -0.014115654896 0.173356576961 C 1.573170867913 0.361131781361 -0.863255134292 C -1.573206638373 -0.361090244066 -0.863299045563 C 2.952684887287 0.296718252915 -0.510392104241 C -2.952710304716 -0.296673133091 -0.510400206835 C 3.149265852770 -0.069925666971 0.797975593861 C -3.149281175482 0.069924589916 0.797982783733 H 1.203793071644 0.672440303458 -1.841369179805 H -1.203838539928 -0.672366404349 -1.841427780722 H 3.767931362556 0.535505354087 -1.195322350185 H -3.767968149787 -0.535428537907 -1.195327419127 H 4.091601993715 -0.176097792597 1.333756194640 H -4.091612571574 0.176083011456 1.333774445494 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000221767748 0.002227901729 0.000974103911 S 0.000223325932 -0.002225395039 0.000979348114 C 0.001994072790 -0.005879689925 -0.001859889118 C -0.002003808040 0.005878806500 -0.001865305076 C -0.000685496785 0.002403092996 0.000836788776 C 0.000685270235 -0.002405400970 0.000826550807 C 0.000234682490 -0.000546851764 -0.000228690605 C -0.000229470575 0.000547913336 -0.000225727097 C -0.000520521722 -0.001397727357 0.000023436229 C 0.000522160466 0.001397440405 0.000023948939 H -0.000193782772 0.000326032821 0.000131896675 H 0.000194067317 -0.000326318532 0.000130688557 H -0.000017836567 0.000316386635 0.000071561946 H 0.000018672752 -0.000316322400 0.000071585765 H 0.000071277350 0.000261728161 0.000045423024 H -0.000070850770 -0.000261597355 0.000046324962 *** Time spent in gradient calculation: 6.11 sec *** * Info * Energy : -1104.3827741316 a.u. * Info * Gradient : 2.690425e-03 a.u. (RMS) * Info * 6.484981e-03 a.u. (Max) * Info * Time : 13.26 sec Optimization Step 110 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.661230978350 -0.316002736506 1.630925441292 S -1.661261272838 0.315961852549 1.630948656073 C 0.728348660142 0.010742832921 0.186279924247 C -0.728361440412 -0.010720356613 0.186302129643 C 1.571261165334 0.312862458090 -0.866456905084 C -1.571291190374 -0.312801151086 -0.866430842360 C 2.951973323551 0.276363292855 -0.515781084589 C -2.952014384645 -0.276328444140 -0.515792896863 C 3.154919701361 -0.035457045203 0.805364336825 C -3.154946184475 0.035443378717 0.805365571452 H 1.199202534547 0.579042809364 -1.856750132631 H -1.199225899634 -0.578941851127 -1.856731285729 H 3.763396543483 0.489693746777 -1.213506771780 H -3.763431638416 -0.489636687038 -1.213533126564 H 4.099124411410 -0.118454821445 1.341780975743 H -4.099150923717 0.118418819718 1.341785246535 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000316451578 0.000122584075 -0.000240130557 S -0.000315882722 -0.000123439741 -0.000242514860 C 0.000410324068 -0.004707108199 -0.000977105108 C -0.000400961120 0.004707703103 -0.000971362198 C -0.000420463025 0.000862631833 0.001048752425 C 0.000418338349 -0.000859649972 0.001061896650 C 0.000618797774 -0.000215911298 -0.000001802504 C -0.000628687832 0.000213645564 -0.000009357414 C -0.000042941661 0.000387171037 0.000107639811 C 0.000047021150 -0.000387538273 0.000104683462 H -0.000225536944 -0.000108335485 0.000071426892 H 0.000224755911 0.000108678698 0.000072897857 H 0.000058636640 -0.000020035365 0.000018924773 H -0.000059879408 0.000019834997 0.000018404544 H 0.000090734266 0.000322513020 -0.000036560427 H -0.000090710110 -0.000322745015 -0.000037772882 *** Time spent in gradient calculation: 6.11 sec *** * Info * Energy : -1104.3829482633 a.u. * Info * Gradient : 1.811841e-03 a.u. (RMS) * Info * 4.824932e-03 a.u. (Max) * Info * Time : 13.28 sec Optimization Step 111 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.655675101159 -0.265420512815 1.644525839647 S -1.655708928305 0.265373215569 1.644524870280 C 0.727106809640 0.023853561299 0.189510503914 C -0.727145562100 -0.023852919817 0.189491147020 C 1.570667705086 0.287501562504 -0.874665726799 C -1.570683603012 -0.287459860964 -0.874712021358 C 2.948690253855 0.265195562238 -0.515719874655 C -2.948687958665 -0.265145072274 -0.515698021087 C 3.150910238525 -0.009850448342 0.813711789434 C -3.150962427469 0.009851238460 0.813735671141 H 1.203611837869 0.514596826889 -1.876491798593 H -1.203641326425 -0.514523736295 -1.876551392302 H 3.762004789319 0.451218097680 -1.218948058595 H -3.762005475073 -0.451136685008 -1.218929138665 H 4.094144126960 -0.088713203160 1.352227323332 H -4.094200349988 0.088698801669 1.352247908135 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000188834932 -0.000299738769 0.000245428740 S 0.000183346094 0.000298100512 0.000240848932 C 0.000278880852 -0.001664027146 0.000187027778 C -0.000287628599 0.001663199085 0.000182390661 C 0.000041154135 0.000151176975 -0.001192081789 C -0.000033983463 -0.000155154007 -0.001212618195 C -0.000638241359 0.000439766198 0.000806339415 C 0.000659467994 -0.000435228410 0.000824704035 C 0.000187768823 0.000552911233 0.000089909640 C -0.000205043029 -0.000551425135 0.000098335621 H -0.000135174232 -0.000202280147 -0.000147343965 H 0.000137062668 0.000201803830 -0.000149282989 H -0.000082497021 -0.000205666170 0.000000707013 H 0.000084848576 0.000206132200 0.000002480701 H 0.000006712325 -0.000185393576 0.000001230471 H -0.000007848057 0.000185821961 0.000003199498 *** Time spent in gradient calculation: 6.10 sec *** * Info * Energy : -1104.3830740182 a.u. * Info * Gradient : 8.895999e-04 a.u. (RMS) * Info * 1.697713e-03 a.u. (Max) * Info * Time : 12.89 sec Optimization Step 112 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.668671281878 -0.228109286769 1.658429772648 S -1.668666916135 0.228086042431 1.658474224858 C 0.726705793530 0.033859831315 0.207366332579 C -0.726714400057 -0.033817710486 0.207405211038 C 1.566843988389 0.276817612741 -0.864763095666 C -1.566912111783 -0.276742045769 -0.864689768332 C 2.949494159225 0.254413707712 -0.525084611613 C -2.949599919422 -0.254395871496 -0.525158706672 C 3.157636558964 0.000061941379 0.807610966051 C -3.157590682790 -0.000087200684 0.807569276340 H 1.193421327478 0.486449850123 -1.867796242792 H -1.193464943022 -0.486329708757 -1.867720533612 H 3.756791318441 0.425047122519 -1.239267096951 H -3.756899563124 -0.425012657093 -1.239347011399 H 4.104273697628 -0.075480325969 1.340420069759 H -4.104212268062 0.075425533065 1.340406051151 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000450789271 0.000303472637 0.000025616040 S 0.000465766300 -0.000299586653 0.000040520459 C -0.001131961157 -0.000269175078 0.000520215337 C 0.001148401234 0.000271547429 0.000528887284 C 0.000877500126 -0.000376682247 0.001508161533 C -0.000896696182 0.000385073026 0.001555768951 C 0.001351620764 0.000661496649 -0.001221188296 C -0.001402216258 -0.000671984342 -0.001267013959 C -0.000808657929 0.000309609201 -0.000611405773 C 0.000854166806 -0.000312558567 -0.000632959688 H 0.000154270413 -0.000099652218 0.000134093109 H -0.000159031120 0.000100509288 0.000138422900 H 0.000193687751 -0.000102687069 -0.000130074570 H -0.000199300198 0.000101620330 -0.000134716530 H -0.000061748926 -0.000323142133 -0.000234165876 H 0.000064999356 0.000322137946 -0.000238733491 *** Time spent in gradient calculation: 5.98 sec *** * Info * Energy : -1104.3830623518 a.u. * Info * Gradient : 1.149948e-03 a.u. (RMS) * Info * 2.005766e-03 a.u. (Max) * Info * Time : 13.14 sec Optimization Step 113 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.667023102600 -0.225398039116 1.656560181501 S -1.667068056354 0.225352515836 1.656559543088 C 0.726932772013 0.032110126650 0.202627165405 C -0.726958566594 -0.032101648609 0.202622844450 C 1.566692241361 0.273388476830 -0.869576704849 C -1.566701128518 -0.273340806226 -0.869599851269 C 2.947415037867 0.248856883683 -0.521808981473 C -2.947411503549 -0.248809122173 -0.521780561829 C 3.159075142167 0.000813680820 0.811556727012 C -3.159140086771 -0.000819177989 0.811583525463 H 1.196040087392 0.483505454230 -1.873624308802 H -1.196058221594 -0.483421656828 -1.873659202367 H 3.755737139889 0.420546322231 -1.234401086499 H -3.755728538060 -0.420470460075 -1.234383450643 H 4.105093093630 -0.066476920451 1.346788223811 H -4.105165718250 0.066451405681 1.346805917017 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000294261799 0.000460634055 -0.000644474482 S -0.000302010407 -0.000463076538 -0.000654561942 C -0.000374835926 -0.000539571129 -0.000234704501 C 0.000373401220 0.000538799509 -0.000234917256 C -0.000126226820 0.000178673135 -0.000092440518 C 0.000134624410 -0.000181535608 -0.000107494647 C -0.000603733156 -0.000311309598 0.000505806507 C 0.000623400602 0.000315648514 0.000524502471 C 0.001025527100 0.000202006169 0.000352478160 C -0.001046669697 -0.000200888874 0.000361753434 H -0.000050988572 0.000028831729 0.000018862929 H 0.000052927025 -0.000029023148 0.000017627439 H -0.000024897716 -0.000054174768 0.000074526451 H 0.000026915622 0.000054685035 0.000076576344 H 0.000073292857 -0.000123095121 0.000008905151 H -0.000074999108 0.000123395815 0.000010423198 *** Time spent in gradient calculation: 5.96 sec *** * Info * Energy : -1104.3830913872 a.u. * Info * Gradient : 6.408491e-04 a.u. (RMS) * Info * 1.125495e-03 a.u. (Max) * Info * Time : 12.60 sec Optimization Step 114 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.657584376614 -0.230877880373 1.655195679908 S -1.657600132998 0.230839778473 1.655205768100 C 0.727012846170 0.028563846524 0.195626357227 C -0.727049491328 -0.028557212682 0.195615466328 C 1.569656821738 0.269975303429 -0.874423534168 C -1.569691541859 -0.269926856590 -0.874447058382 C 2.948793193006 0.249076857709 -0.520175314519 C -2.948823783155 -0.249034678945 -0.520184260532 C 3.150925527739 0.000859325586 0.814753808638 C -3.150941050129 -0.000864188566 0.814756486088 H 1.202266154890 0.480758006683 -1.879595968415 H -1.202305605042 -0.480674314652 -1.879628969349 H 3.760830453893 0.424457520240 -1.227665149867 H -3.760868520001 -0.424387330498 -1.227672509609 H 4.094136800453 -0.060829436309 1.355507592612 H -4.094148376004 0.060808395517 1.355518802290 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000223933770 -0.000001026109 0.000657034010 S 0.000225819537 0.000002234371 0.000661456272 C 0.000623886943 -0.000832983567 0.000105418269 C -0.000629121640 0.000832698023 0.000102221332 C 0.000027254470 0.000065465772 -0.000520873323 C -0.000028317498 -0.000066049427 -0.000524713419 C -0.000031771508 -0.000096685297 -0.000125055969 C 0.000032130602 0.000096660022 -0.000125699177 C -0.000597808924 0.000169765221 -0.000070308405 C 0.000601303823 -0.000169935745 -0.000071251628 H 0.000001273508 0.000032957234 -0.000060130180 H -0.000001329503 -0.000033042993 -0.000060679528 H -0.000031800148 0.000024787116 -0.000042816313 H 0.000031973291 -0.000024878254 -0.000043072826 H -0.000064807969 0.000045308637 0.000049171017 H 0.000065244920 -0.000045276523 0.000049495800 *** Time spent in gradient calculation: 5.93 sec *** * Info * Energy : -1104.3830892963 a.u. * Info * Gradient : 5.358244e-04 a.u. (RMS) * Info * 1.048632e-03 a.u. (Max) * Info * Time : 12.48 sec Optimization Step 115 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662453529313 -0.226817313165 1.656607594581 S -1.662476667971 0.226778412041 1.656619954521 C 0.727042090384 0.028996712091 0.199489213921 C -0.727069172789 -0.028982980698 0.199490195270 C 1.568607881703 0.268986673703 -0.871646764982 C -1.568638635441 -0.268933028027 -0.871652061691 C 2.948787823001 0.248518150534 -0.521232508891 C -2.948819121076 -0.248478197042 -0.521238934800 C 3.154958764566 0.001131528920 0.813141036626 C -3.154982010797 -0.001140227309 0.813144880920 H 1.199415081961 0.477958959555 -1.876488172332 H -1.199446974065 -0.477868232022 -1.876501526397 H 3.758888419126 0.422332674864 -1.231318749938 H -3.758921349635 -0.422267447681 -1.231329684463 H 4.099510966695 -0.061372744323 1.351480444348 H -4.099532556269 0.061344319221 1.351489355449 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000021822456 0.000277976388 0.000070721410 S 0.000022431744 -0.000277739255 0.000071494443 C 0.000033655006 -0.000915520652 -0.000049449304 C -0.000033366266 0.000915496882 -0.000049300520 C 0.000007170209 -0.000035057708 -0.000016679196 C -0.000007807327 0.000035347843 -0.000015344841 C 0.000021173781 0.000020517915 -0.000007580174 C -0.000022880260 -0.000020822442 -0.000009100793 C -0.000016109161 0.000039301855 -0.000012495898 C 0.000017764097 -0.000039427657 -0.000013304735 H -0.000007086347 0.000013110855 0.000004696994 H 0.000006927505 -0.000013080982 0.000004813659 H 0.000002544098 0.000016918156 0.000001716861 H -0.000002726709 -0.000016995476 0.000001547730 H -0.000002222533 0.000002325547 -0.000000067036 H 0.000002350644 -0.000002352492 -0.000000193158 *** Time spent in gradient calculation: 5.93 sec *** * Info * Energy : -1104.3830969073 a.u. * Info * Gradient : 3.408737e-04 a.u. (RMS) * Info * 9.174726e-04 a.u. (Max) * Info * Time : 11.64 sec Optimization Step 116 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662868114307 -0.221989635627 1.658025708861 S -1.662895626265 0.221948477117 1.658035277769 C 0.726960040439 0.030556653286 0.200643831960 C -0.726986788029 -0.030543954544 0.200643591764 C 1.568300875280 0.267789884362 -0.871301777025 C -1.568326914421 -0.267737683063 -0.871310777166 C 2.948576686894 0.246964738349 -0.521447115109 C -2.948600415156 -0.246923038216 -0.521445993562 C 3.155207388873 0.002974885455 0.813487856033 C -3.155239289216 -0.002982638559 0.813496616329 H 1.199086879922 0.473761124574 -1.876747508905 H -1.199115860431 -0.473672238937 -1.876765207674 H 3.758478763450 0.418045325428 -1.232421731076 H -3.758502757334 -0.417977256253 -1.232426394028 H 4.099907364236 -0.058788896509 1.351645940065 H -4.099939590677 0.058761760907 1.351656638634 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023764398 0.000285892412 0.000045101227 S 0.000022604331 -0.000286322250 0.000043562456 C 0.000009764583 -0.000662919698 -0.000045374302 C -0.000009901873 0.000662843483 -0.000045352684 C 0.000013456036 0.000024662459 0.000006027497 C -0.000012183681 -0.000025075612 0.000003885070 C -0.000008599018 -0.000052970993 -0.000020281546 C 0.000011482321 0.000053617769 -0.000017516197 C 0.000011375175 0.000057467038 0.000004523777 C -0.000014560542 -0.000057276269 0.000005887608 H 0.000003134135 0.000012016844 0.000002549137 H -0.000002849682 -0.000012046898 0.000002378819 H 0.000001454869 -0.000004684112 -0.000002494330 H -0.000001158998 0.000004741578 -0.000002189290 H -0.000002860307 -0.000009900871 0.000000207973 H 0.000002601572 0.000009954033 0.000000427328 *** Time spent in gradient calculation: 5.91 sec *** * Info * Energy : -1104.3830961248 a.u. * Info * Gradient : 2.583177e-04 a.u. (RMS) * Info * 6.645425e-04 a.u. (Max) * Info * Time : 11.82 sec Optimization Step 117 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662819703338 -0.221505851254 1.658349026390 S -1.662838173165 0.221468973233 1.658364185038 C 0.726970574796 0.030459403629 0.200800642195 C -0.726997228790 -0.030443460579 0.200803442602 C 1.568325651280 0.267180306316 -0.871237994932 C -1.568360978219 -0.267125255461 -0.871237981791 C 2.948571713858 0.246935157927 -0.521193828472 C -2.948610761045 -0.246897221952 -0.521207801870 C 3.155180219823 0.002966740989 0.813745626856 C -3.155194248860 -0.002976687034 0.813744454250 H 1.199151006550 0.472570970588 -1.876819796780 H -1.199185409968 -0.472478467299 -1.876826827916 H 3.758492551332 0.418027835692 -1.232141564906 H -3.758534459674 -0.417964630846 -1.232158964434 H 4.099872599961 -0.058470681062 1.351957218486 H -4.099882990553 0.058440559749 1.351964135009 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000013209578 0.000303615484 0.000060066603 S 0.000015616175 -0.000302818383 0.000063021778 C 0.000027635634 -0.000661469965 -0.000053859745 C -0.000026620727 0.000661691428 -0.000053423142 C -0.000001028661 -0.000020363031 -0.000016734839 C -0.000001678656 0.000021308124 -0.000011346734 C -0.000010491301 0.000013952313 0.000005232608 C 0.000003838855 -0.000015308799 -0.000000945144 C 0.000007205840 -0.000002703996 -0.000001119969 C -0.000000468502 0.000002284959 -0.000004165566 H -0.000000580266 0.000004181545 -0.000001619390 H -0.000000054408 -0.000004093092 -0.000001172375 H -0.000000606145 0.000002430438 -0.000000504700 H -0.000000091540 -0.000002585490 -0.000001169642 H -0.000000895554 -0.000008322783 -0.000000206192 H 0.000001426388 0.000008199916 -0.000000736091 *** Time spent in gradient calculation: 5.93 sec *** * Info * Energy : -1104.3830953341 a.u. * Info * Gradient : 2.594013e-04 a.u. (RMS) * Info * 6.643781e-04 a.u. (Max) * Info * Time : 11.26 sec Optimization Step 118 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662768295799 -0.221262292704 1.658599912550 S -1.662804191297 0.221217811536 1.658601906279 C 0.726976355863 0.030388951361 0.200961336614 C -0.727005825119 -0.030380568312 0.200953901276 C 1.568388677995 0.266937481496 -0.871068218825 C -1.568404556183 -0.266889169036 -0.871093241694 C 2.948636070422 0.246735724193 -0.521009708336 C -2.948640994548 -0.246689738739 -0.520991091894 C 3.155150517291 0.003110241398 0.814005016935 C -3.155201000678 -0.003114871454 0.814025494632 H 1.199251727260 0.472064630312 -1.876716130358 H -1.199276161686 -0.471981128449 -1.876752121947 H 3.758586340755 0.417664336375 -1.231963490390 H -3.758590139975 -0.417590562751 -1.231951494699 H 4.099820525444 -0.058050193968 1.352287556890 H -4.099875370466 0.058027270256 1.352303753392 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000017740630 0.000298631235 0.000062330617 S 0.000012663584 -0.000300193113 0.000056472660 C 0.000030323010 -0.000676521979 -0.000057570036 C -0.000033430846 0.000675968616 -0.000058997997 C 0.000000631933 -0.000007825468 -0.000000069595 C 0.000005155530 0.000005638759 -0.000012696879 C 0.000007029570 0.000006705887 -0.000006094214 C 0.000007786318 -0.000003689987 0.000007605105 C -0.000005198490 0.000000020997 -0.000005680971 C -0.000009207005 0.000000868814 0.000000866083 H 0.000000158836 0.000001291869 -0.000000227125 H 0.000001247688 -0.000001498138 -0.000001327743 H 0.000000788443 0.000000810436 -0.000001545660 H 0.000000825955 -0.000000478025 -0.000000089402 H -0.000000625860 -0.000001379157 -0.000001438507 H -0.000000416806 0.000001648344 -0.000000229716 *** Time spent in gradient calculation: 6.00 sec *** * Info * Energy : -1104.3830948595 a.u. * Info * Gradient : 2.635103e-04 a.u. (RMS) * Info * 6.796439e-04 a.u. (Max) * Info * Time : 10.87 sec Optimization Step 119 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662750624832 -0.221155404672 1.659064006990 S -1.662743356802 0.221130386026 1.659101806420 C 0.726990061186 0.030346034375 0.201365118997 C -0.727007292466 -0.030314236902 0.201390031091 C 1.568413126013 0.266806867280 -0.870664574888 C -1.568477897841 -0.266738475247 -0.870615331942 C 2.948636989488 0.246511761991 -0.520502931559 C -2.948731546264 -0.246487794028 -0.520568823196 C 3.155184369325 0.003126767723 0.814548171721 C -3.155141976102 -0.003146974742 0.814512418374 H 1.199331389783 0.471744190717 -1.876372054784 H -1.199378184085 -0.471633983773 -1.876322749260 H 3.758610112360 0.417303311684 -1.231460311614 H -3.758711511231 -0.417259223300 -1.231527204378 H 4.099850488300 -0.057788889286 1.352868755084 H -4.099792595207 0.057744012259 1.352859623771 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000007800749 0.000296503751 0.000050020254 S 0.000021855927 -0.000292356954 0.000065651387 C 0.000043942794 -0.000687885152 -0.000067473450 C -0.000033735772 0.000689551979 -0.000062473624 C -0.000013567092 0.000017410308 -0.000014538085 C -0.000002781304 -0.000011008859 0.000022592329 C -0.000015249671 -0.000013162343 0.000017639972 C -0.000027306409 0.000004556852 -0.000021403293 C 0.000018263281 0.000000141237 0.000008194299 C 0.000022153360 -0.000002647841 -0.000010372741 H -0.000002431891 -0.000002345525 -0.000002390884 H -0.000001582364 0.000002962195 0.000000901905 H -0.000002188091 -0.000002050014 0.000000896744 H -0.000002471376 0.000001108824 -0.000003209405 H 0.000002446946 0.000006477916 0.000000405382 H 0.000000459886 -0.000007258227 -0.000003149861 *** Time spent in gradient calculation: 5.99 sec *** * Info * Energy : -1104.3830945738 a.u. * Info * Gradient : 2.675565e-04 a.u. (RMS) * Info * 6.931977e-04 a.u. (Max) * Info * Time : 11.03 sec Optimization Step 120 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662738513959 -0.221027158692 1.659625015449 S -1.662758554666 0.220989466369 1.659637379289 C 0.726983964291 0.030340361712 0.201899034539 C -0.727011937880 -0.030326189006 0.201898223810 C 1.568430393532 0.266670408230 -0.870141986600 C -1.568462049047 -0.266617086589 -0.870149132381 C 2.948668794177 0.246378592860 -0.520045736192 C -2.948700789268 -0.246338935171 -0.520053848059 C 3.155151469722 0.003108490805 0.815036942312 C -3.155170672772 -0.003116914677 0.815039866679 H 1.199350643858 0.471446688475 -1.875882424943 H -1.199383677389 -0.471356726910 -1.875897479560 H 3.758643557800 0.417075505028 -1.231025936977 H -3.758678576073 -0.417009749444 -1.231037182922 H 4.099814916441 -0.057729038951 1.353368864086 H -4.099831772718 0.057701162607 1.353378073557 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000012354179 0.000295347575 0.000059153172 S 0.000013577842 -0.000294852708 0.000060984388 C 0.000039356978 -0.000686276999 -0.000066891269 C -0.000039897483 0.000686328773 -0.000067308259 C -0.000006562840 0.000017952663 0.000005651881 C 0.000005420942 -0.000017714482 0.000006952587 C 0.000005027945 -0.000008654171 -0.000001489752 C -0.000007356260 0.000008120019 -0.000003918586 C -0.000003883300 -0.000003446996 -0.000000125547 C 0.000006937739 0.000003276647 -0.000001328828 H -0.000000078947 -0.000004721324 -0.000001779781 H -0.000000166469 0.000004735968 -0.000001704420 H -0.000000089957 -0.000001526544 -0.000001421908 H -0.000000151410 0.000001469047 -0.000001720461 H 0.000001191747 0.000008529147 -0.000001831048 H -0.000000976026 -0.000008567906 -0.000001943210 *** Time spent in gradient calculation: 5.94 sec *** * Info * Energy : -1104.3830944218 a.u. * Info * Gradient : 2.666016e-04 a.u. (RMS) * Info * 6.907745e-04 a.u. (Max) * Info * Time : 10.84 sec Optimization Step 121 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662704681587 -0.221025794435 1.661324213338 S -1.662766806337 0.220970211654 1.661308893405 C 0.726982314652 0.030307100690 0.203572258311 C -0.727010688144 -0.030306535666 0.203555463026 C 1.568470033929 0.266463375121 -0.868478548532 C -1.568455908031 -0.266422493774 -0.868531112643 C 2.948720161768 0.246097797817 -0.518445501694 C -2.948676347547 -0.246041018187 -0.518379905215 C 3.155108136215 0.002872824258 0.816662575898 C -3.155211832122 -0.002871025652 0.816714136311 H 1.199411262649 0.471103431651 -1.874253697153 H -1.199417620988 -0.471029794180 -1.874322214574 H 3.758710441475 0.416683891651 -1.229436960236 H -3.758657642323 -0.416596571356 -1.229384942966 H 4.099764342275 -0.057972669948 1.355003948501 H -4.099884624015 0.057957861464 1.355032295656 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000018952381 0.000294205405 0.000071600172 S 0.000002921275 -0.000299487838 0.000051891613 C 0.000033431307 -0.000681122586 -0.000066810282 C -0.000040114602 0.000679620414 -0.000069481895 C 0.000002940303 0.000016007684 0.000025152463 C 0.000015029096 -0.000022253324 -0.000010651724 C 0.000027344092 -0.000000421124 -0.000024305388 C 0.000016835956 0.000009435679 0.000016830898 C -0.000030548739 -0.000009526892 -0.000009153013 C -0.000014304496 0.000012294766 0.000011015002 H 0.000003142551 -0.000007833184 -0.000001442111 H 0.000001082594 0.000007261319 -0.000004447269 H 0.000002199876 0.000000007083 -0.000004008511 H 0.000002462453 0.000001005325 0.000000430540 H -0.000000327254 0.000009824559 -0.000004444710 H -0.000003159922 -0.000009017447 -0.000000936650 *** Time spent in gradient calculation: 5.96 sec *** * Info * Energy : -1104.3830943170 a.u. * Info * Gradient : 2.655139e-04 a.u. (RMS) * Info * 6.852074e-04 a.u. (Max) * Info * Time : 10.68 sec Optimization Step 122 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662704681587 -0.221025794435 1.661324213338 S -1.662766806337 0.220970211654 1.661308893405 C 0.726982314652 0.030307100690 0.203572258311 C -0.727010688144 -0.030306535666 0.203555463026 C 1.568470033929 0.266463375121 -0.868478548532 C -1.568455908031 -0.266422493774 -0.868531112643 C 2.948720161768 0.246097797817 -0.518445501694 C -2.948676347547 -0.246041018187 -0.518379905215 C 3.155108136215 0.002872824258 0.816662575898 C -3.155211832122 -0.002871025652 0.816714136311 H 1.199411262649 0.471103431651 -1.874253697153 H -1.199417620988 -0.471029794180 -1.874322214574 H 3.758710441475 0.416683891651 -1.229436960236 H -3.758657642323 -0.416596571356 -1.229384942966 H 4.099764342275 -0.057972669948 1.355003948501 H -4.099884624015 0.057957861464 1.355032295656 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000018952381 0.000294205405 0.000071600105 S 0.000002921275 -0.000299487838 0.000051891520 C 0.000033431307 -0.000681122586 -0.000066810282 C -0.000040114602 0.000679620414 -0.000069481895 C 0.000002940303 0.000016007684 0.000025152463 C 0.000015029096 -0.000022253324 -0.000010651724 C 0.000027344092 -0.000000421124 -0.000024305389 C 0.000016835956 0.000009435679 0.000016830898 C -0.000030548737 -0.000009526892 -0.000009153013 C -0.000014304495 0.000012294766 0.000011015001 H 0.000003142551 -0.000007833184 -0.000001442111 H 0.000001082594 0.000007261319 -0.000004447269 H 0.000002199876 0.000000007083 -0.000004008511 H 0.000002462453 0.000001005325 0.000000430540 H -0.000000327254 0.000009824559 -0.000004444710 H -0.000003159922 -0.000009017447 -0.000000936650 *** Time spent in gradient calculation: 5.87 sec *** * Info * Energy : -1104.3830943170 a.u. * Info * Gradient : 2.655139e-04 a.u. (RMS) * Info * 6.852074e-04 a.u. (Max) * Info * Time : 6.67 sec Optimization Step 123 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.653219249133 -0.134225549242 1.674430295644 S -1.653141460083 0.134229400569 1.674511710934 C 0.727501221510 0.013223292680 0.196219635876 C -0.727508636382 -0.013174555426 0.196279861835 C 1.574500889093 0.212166841465 -0.879024182600 C -1.574638050347 -0.212087403006 -0.878883609939 C 2.952468260385 0.213326759711 -0.519515358475 C -2.952691385659 -0.213323628219 -0.519708006349 C 3.150984356655 0.041139228404 0.827792423534 C -3.150800803341 -0.041165715679 0.827666347540 H 1.211012413161 0.373317444174 -1.894691580018 H -1.211096764988 -0.373194286244 -1.894533748437 H 3.766438355459 0.353334662333 -1.232629070957 H -3.766685205856 -0.353319883761 -1.232808162190 H 4.092112491863 0.014630302463 1.375032864604 H -4.091881996718 -0.014686291901 1.374978410999 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000346080500 0.002101918981 0.000401403381 S 0.000389195163 -0.002091336821 0.000451605310 C 0.000590328957 -0.006016228575 -0.000854222701 C -0.000565812234 0.006019119683 -0.000842805132 C -0.000298622779 0.001527712831 0.000245370205 C 0.000250205003 -0.001514896329 0.000349852917 C 0.000085339608 -0.000571898001 0.000026405209 C -0.000209160406 0.000551872302 -0.000087617779 C -0.000089826904 -0.000642383676 0.000051286758 C 0.000210184859 0.000638708567 -0.000004900080 H -0.000169750122 0.000406107351 0.000090397807 H 0.000158118371 -0.000404915608 0.000099511899 H -0.000012897191 0.000190616434 0.000025232181 H -0.000000386359 -0.000192685141 0.000013100995 H 0.000034722216 0.000229658039 0.000016144837 H -0.000025535125 -0.000231373745 0.000005852471 *** Time spent in gradient calculation: 5.92 sec *** * Info * Energy : -1104.3826948476 a.u. * Info * Gradient : 2.385829e-03 a.u. (RMS) * Info * 6.105177e-03 a.u. (Max) * Info * Time : 12.98 sec Optimization Step 124 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662214442320 -0.075816457310 1.686488996447 S -1.662430996887 0.075720303791 1.686339330720 C 0.727726779100 0.007146532669 0.208467406777 C -0.727806765594 -0.007181748497 0.208327366767 C 1.572565920832 0.159224038830 -0.876666475427 C -1.572377157466 -0.159207982530 -0.876993075270 C 2.951836550991 0.189293269210 -0.524487984757 C -2.951470600089 -0.189204486660 -0.524112173864 C 3.155812138770 0.079527140658 0.828325037967 C -3.156241155887 -0.079501923190 0.828581103014 H 1.206143205414 0.267369212482 -1.898239668949 H -1.206067115868 -0.267332416209 -1.898620110574 H 3.762123130217 0.298732173168 -1.247081390003 H -3.761721085314 -0.298597369269 -1.246730757615 H 4.098904250764 0.079210218989 1.372724165147 H -4.099420731986 -0.079189243539 1.372849830133 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000170997994 0.001160636423 -0.000133950054 S -0.000254506639 -0.001177470398 -0.000228466314 C -0.000217751153 -0.006466429709 -0.000560955311 C 0.000159095272 0.006462232589 -0.000589001030 C -0.000127180255 0.000937966385 0.000886664443 C 0.000224902549 -0.000953459794 0.000668101018 C 0.000620122225 -0.000193150019 -0.000128346083 C -0.000371643230 0.000222602583 0.000103255567 C -0.000010758055 0.000137862491 -0.000107930122 C -0.000225660334 -0.000134940001 0.000003099900 H -0.000214907603 0.000261857179 0.000102288993 H 0.000238310795 -0.000263111679 0.000082699820 H 0.000069597832 0.000025679359 0.000007245480 H -0.000042726557 -0.000022154656 0.000031437402 H 0.000045651773 0.000262348168 -0.000076229594 H -0.000063551323 -0.000260457869 -0.000054787569 *** Time spent in gradient calculation: 6.07 sec *** * Info * Energy : -1104.3825560973 a.u. * Info * Gradient : 2.390743e-03 a.u. (RMS) * Info * 6.494367e-03 a.u. (Max) * Info * Time : 13.12 sec Optimization Step 125 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.657840757687 -0.014211182733 1.692068583568 S -1.657550682635 0.014206968970 1.692326507427 C 0.727599348952 0.016641446355 0.209257905796 C -0.727520901675 -0.016599596028 0.209500969705 C 1.573906347730 0.115845429697 -0.881921468632 C -1.574279000661 -0.115776843979 -0.881377291502 C 2.949987601934 0.172173967033 -0.523025220192 C -2.950657979398 -0.172182191928 -0.523640358972 C 3.152938155650 0.117537030598 0.833352540998 C -3.152316227158 -0.117547840504 0.832937148187 H 1.213876195035 0.162391173219 -1.910360053748 H -1.214069111312 -0.162251470782 -1.909737381523 H 3.762593275257 0.246475729932 -1.247362947513 H -3.763322099501 -0.246460042652 -1.247950977223 H 4.094848995244 0.131792655053 1.379518011905 H -4.094083830804 -0.131845267661 1.379314277418 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000291327515 -0.000190295049 0.000084042949 S -0.000156160661 0.000208665801 0.000233996491 C 0.000396169325 -0.003268502289 0.000195148730 C -0.000293490091 0.003275393916 0.000244686611 C -0.000011155254 -0.000174356412 -0.001157468263 C -0.000144791988 0.000182680638 -0.000796309797 C -0.000776138243 0.000618091477 0.000745308162 C 0.000367842666 -0.000654236603 0.000367126951 C 0.000407367972 0.000790415852 0.000162926480 C -0.000027135737 -0.000782671331 -0.000017732436 H -0.000110468311 -0.000055107697 -0.000103947404 H 0.000072379709 0.000055569842 -0.000071203273 H -0.000077421068 -0.000256808195 0.000050439136 H 0.000033040641 0.000252467967 0.000011106501 H 0.000016495952 -0.000104629461 0.000051760915 H 0.000012088006 0.000103300744 0.000016419391 *** Time spent in gradient calculation: 6.03 sec *** * Info * Energy : -1104.3826481596 a.u. * Info * Gradient : 1.321331e-03 a.u. (RMS) * Info * 3.298203e-03 a.u. (Max) * Info * Time : 13.33 sec Optimization Step 126 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.660725494360 0.054141659098 1.697808936778 S -1.661905120543 -0.054152802833 1.696869640946 C 0.726658297006 0.036509898883 0.218313253972 C -0.727045383447 -0.036514490638 0.217439769851 C 1.575881966960 0.091153993686 -0.874148572306 C -1.574628382329 -0.091094061911 -0.876127007276 C 2.955090222848 0.156497717541 -0.529982882471 C -2.952782875568 -0.156335598437 -0.527741304701 C 3.153127125818 0.145001489038 0.828260086394 C -3.155531158327 -0.145066765612 0.829780464268 H 1.215728201003 0.085003973459 -1.903247425078 H -1.215125418626 -0.085052722718 -1.905521395069 H 3.766221301143 0.198253403274 -1.258829347236 H -3.763694813182 -0.198094305442 -1.256699461799 H 4.095345718485 0.167080751663 1.373379799160 H -4.098264964096 -0.167137872574 1.374133516649 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000447852263 -0.000465932859 0.000340913016 S -0.000044037809 0.000431444684 -0.000207294932 C -0.000989325500 0.000637227169 0.000856725971 C 0.000631715613 -0.000661397435 0.000680946260 C 0.001207279775 -0.000504834319 0.002111026851 C -0.000622226842 0.000521350239 0.000788728470 C 0.002052589634 0.000992535194 -0.002170008227 C -0.000583419571 -0.000906303046 -0.000791786920 C -0.001753964621 0.000587962315 -0.001015487033 C 0.000353386890 -0.000642257275 -0.000349009793 H 0.000376428477 -0.000220156880 0.000219879701 H -0.000235063264 0.000223004549 0.000100554910 H 0.000280591002 -0.000298827167 -0.000189588798 H -0.000120539198 0.000309518324 -0.000046107540 H -0.000137257115 -0.000514418706 -0.000216654909 H 0.000032026091 0.000511160351 -0.000087086290 *** Time spent in gradient calculation: 6.08 sec *** * Info * Energy : -1104.3826683207 a.u. * Info * Gradient : 1.362730e-03 a.u. (RMS) * Info * 3.147568e-03 a.u. (Max) * Info * Time : 13.35 sec Optimization Step 127 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.660304789850 0.070361859698 1.694118481951 S -1.659863612231 -0.070558020110 1.694493056507 C 0.726718128667 0.038081770262 0.213487080778 C -0.726586555729 -0.038058704100 0.213855354942 C 1.574329505743 0.083671265764 -0.879745393578 C -1.574870120917 -0.083566693054 -0.878923165793 C 2.951041594691 0.146676593062 -0.524455011426 C -2.952012321364 -0.146770256958 -0.525360977104 C 3.157519404894 0.149849342965 0.832505453489 C -3.156603194962 -0.149757539618 0.831893369926 H 1.217086073369 0.070308217191 -1.909979709153 H -1.217365030406 -0.070138712947 -1.909036279173 H 3.762699415596 0.184666097721 -1.252632564038 H -3.763751786323 -0.184685995384 -1.253501937786 H 4.099706817303 0.182964377067 1.377448673048 H -4.098584829449 -0.182854360274 1.377141103584 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000662365194 -0.000275897602 -0.001137865354 S -0.000461694292 0.000268847352 -0.000921675283 C -0.000526243612 0.000758904358 -0.000142644473 C 0.000678816590 -0.000746377782 -0.000067042796 C -0.000334554167 -0.000105189214 -0.000486179044 C 0.000103817822 0.000117056233 0.000053709987 C -0.001177734117 0.000009215614 0.001042038725 C 0.000578607293 -0.000075315854 0.000480257928 C 0.001639698845 0.000641414542 0.000548465335 C -0.001082840616 -0.000590459319 0.000283651602 H -0.000016176908 -0.000102390957 -0.000022015141 H -0.000041086476 0.000097767400 0.000027700534 H -0.000070164489 -0.000166173658 0.000151737961 H 0.000005178163 0.000163883239 0.000094087051 H 0.000116101799 -0.000281690817 0.000087035100 H -0.000074213808 0.000286395053 0.000034305485 *** Time spent in gradient calculation: 6.01 sec *** * Info * Energy : -1104.3827139247 a.u. * Info * Gradient : 9.211762e-04 a.u. (RMS) * Info * 1.844136e-03 a.u. (Max) * Info * Time : 12.52 sec Optimization Step 128 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.650769622058 0.062366400971 1.694018465489 S -1.650555423930 -0.062355674008 1.694205910238 C 0.726798732830 0.031580483405 0.207479021118 C -0.726754194177 -0.031554962301 0.207660483148 C 1.576532677578 0.080575830425 -0.884066152629 C -1.576827865602 -0.080536238940 -0.883654321553 C 2.952003532440 0.144439582182 -0.523914535102 C -2.952522140505 -0.144440150704 -0.524383898628 C 3.148694004950 0.146015292457 0.834637144973 C -3.148223248436 -0.146013503593 0.834315169529 H 1.221014116732 0.074720540321 -1.915101757311 H -1.221177690102 -0.074648773678 -1.914629141303 H 3.767033274027 0.190431080671 -1.247916074380 H -3.767603679192 -0.190306459971 -1.248360628940 H 4.088098712259 0.188360242672 1.383626173499 H -4.087514297655 -0.188446376437 1.383463686293 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000120658069 -0.000247661627 0.000507072476 S 0.000224118595 0.000258133752 0.000618460353 C 0.000530246135 -0.000339923565 0.000155447230 C -0.000457147426 0.000341774236 0.000193011632 C -0.000088807105 -0.000071665004 -0.000840777671 C -0.000030295163 0.000068930408 -0.000563916073 C -0.000392679282 -0.000233873906 0.000210944060 C 0.000083535116 0.000209858957 -0.000076560432 C -0.000248037060 0.000344037911 0.000052326251 C 0.000540389754 -0.000329327299 -0.000087006222 H -0.000021826129 0.000033118336 -0.000122859942 H -0.000007988831 -0.000034955503 -0.000097507523 H -0.000070819794 0.000006879981 -0.000014372370 H 0.000037271806 -0.000002716246 -0.000043715108 H -0.000048751033 0.000046535314 0.000078143852 H 0.000071399701 -0.000049158646 0.000050751707 *** Time spent in gradient calculation: 5.95 sec *** * Info * Energy : -1104.3827339763 a.u. * Info * Gradient : 4.755005e-04 a.u. (RMS) * Info * 8.484867e-04 a.u. (Max) * Info * Time : 12.25 sec Optimization Step 129 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.654756581581 0.071792100518 1.694503505862 S -1.654899062426 -0.071783144002 1.694405892704 C 0.726798956484 0.033836884343 0.210667416405 C -0.726870885280 -0.033828129336 0.210574637948 C 1.576243843662 0.078543733200 -0.881238214871 C -1.576147685847 -0.078514933614 -0.881446129690 C 2.952851660659 0.144181348262 -0.525576871568 C -2.952644096444 -0.144128865273 -0.525355283427 C 3.151885481282 0.147671666865 0.832548002872 C -3.152145482443 -0.147684539063 0.832698738272 H 1.219249875894 0.066690474480 -1.911613140274 H -1.219222881910 -0.066650422086 -1.911851590237 H 3.766320671669 0.186621947299 -1.251572031308 H -3.766097843355 -0.186481952559 -1.251358696827 H 4.092368647289 0.189145815753 1.379753153551 H -4.092677230207 -0.189224230379 1.379827066383 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000001435263 0.000008828940 0.000055141551 S -0.000051175891 -0.000007420660 -0.000000164291 C -0.000000585953 -0.000083202096 0.000082371983 C -0.000040013511 0.000080438222 0.000064382297 C 0.000048328181 -0.000179215133 -0.000035682469 C 0.000008539609 0.000178580189 -0.000169824028 C 0.000021868458 0.000149110832 -0.000048175641 C 0.000128850088 -0.000141709649 0.000090392741 C -0.000059505282 0.000010712774 -0.000044079475 C -0.000077930325 -0.000018110266 0.000022957707 H 0.000018059601 0.000005449847 -0.000007458329 H -0.000004300807 -0.000004965681 -0.000019642291 H 0.000001278817 0.000015172107 -0.000005327500 H 0.000015169230 -0.000010423097 0.000009245765 H -0.000012493436 -0.000052908303 0.000007701968 H 0.000002512133 0.000049669995 0.000020591456 *** Time spent in gradient calculation: 6.08 sec *** * Info * Energy : -1104.3827471674 a.u. * Info * Gradient : 1.167535e-04 a.u. (RMS) * Info * 2.465847e-04 a.u. (Max) * Info * Time : 12.64 sec Optimization Step 130 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.654866563211 0.076718887631 1.694003156606 S -1.654624837359 -0.076805552854 1.694220638740 C 0.726816117034 0.035012602169 0.210311551658 C -0.726750122048 -0.035011310257 0.210524309311 C 1.576359698553 0.077212757983 -0.881501670326 C -1.576682876334 -0.077167957026 -0.881027421254 C 2.952973532452 0.142094571416 -0.525619145804 C -2.953552540930 -0.142082050724 -0.526142731218 C 3.152362265587 0.149988864015 0.832426424165 C -3.151843632504 -0.149958739481 0.832070201050 H 1.219578223040 0.061920717020 -1.911891781780 H -1.219747754429 -0.061816955404 -1.911347379855 H 3.766498895279 0.181625473906 -1.251704831947 H -3.767127547188 -0.181558874514 -1.252206820373 H 4.092843564601 0.193462719164 1.379501075303 H -4.092205298330 -0.193448783332 1.379320524803 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000047782446 -0.000033787036 -0.000097225993 S 0.000067523257 0.000035713930 0.000028179386 C -0.000021132734 0.000054666262 0.000015353668 C 0.000110702628 -0.000048353703 0.000059812720 C -0.000029886454 0.000011077032 -0.000034057367 C -0.000103222614 -0.000015522469 0.000277144330 C -0.000084366253 -0.000044437453 0.000077464104 C -0.000263935503 0.000021944846 -0.000246149075 C 0.000131565605 0.000085979945 0.000038426362 C 0.000191742223 -0.000065265885 -0.000115533225 H 0.000004763332 -0.000001003338 0.000003496681 H -0.000037455539 -0.000000701036 0.000031806417 H -0.000005260929 -0.000013849483 0.000013353872 H -0.000032870241 0.000012441218 -0.000020177590 H 0.000008254741 -0.000020272065 0.000010616649 H 0.000015732571 0.000021359973 -0.000019865540 *** Time spent in gradient calculation: 5.93 sec *** * Info * Energy : -1104.3827472714 a.u. * Info * Gradient : 1.507869e-04 a.u. (RMS) * Info * 3.615700e-04 a.u. (Max) * Info * Time : 11.82 sec Optimization Step 131 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.653960729459 0.078342091348 1.693644591960 S -1.654125483360 -0.078398180323 1.693534097169 C 0.726723274355 0.035169445959 0.209520978940 C -0.726792712270 -0.035162006465 0.209420256152 C 1.576754976967 0.076529760869 -0.881917652805 C -1.576634640247 -0.076472837282 -0.882148210028 C 2.953334996733 0.141336127651 -0.525846910703 C -2.953087292699 -0.141293257445 -0.525583759779 C 3.151672088541 0.150596932716 0.832351349292 C -3.151982715819 -0.150597618406 0.832529868198 H 1.220253682643 0.060172405823 -1.912388409925 H -1.220210628617 -0.060087730780 -1.912653339000 H 3.767206450743 0.180195601359 -1.251593254610 H -3.766932608494 -0.180135677775 -1.251345224882 H 4.091872592176 0.195222637357 1.379805915891 H -4.092245361165 -0.195231028309 1.379892249529 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000030268495 -0.000035816835 -0.000012048160 S -0.000028561741 0.000030384983 -0.000077936624 C -0.000027968549 0.000052992177 -0.000005496580 C -0.000013430515 -0.000054386660 -0.000025179195 C 0.000010960184 0.000070548065 0.000072273985 C 0.000056315797 -0.000065332832 -0.000082390920 C 0.000050706319 -0.000089919683 -0.000043899261 C 0.000124380580 0.000094991955 0.000118622307 C -0.000023275320 0.000064895166 -0.000018651967 C -0.000141656278 -0.000069302627 0.000060117710 H 0.000010363531 0.000000866776 0.000012643053 H 0.000006181706 -0.000000179755 -0.000001369592 H 0.000007486518 -0.000013308753 -0.000001901888 H 0.000011387548 0.000013667800 0.000014983854 H -0.000003010255 0.000004219946 -0.000001307963 H -0.000009569592 -0.000004310121 0.000013857297 *** Time spent in gradient calculation: 6.03 sec *** * Info * Energy : -1104.3827476522 a.u. * Info * Gradient : 8.952977e-05 a.u. (RMS) * Info * 1.963804e-04 a.u. (Max) * Info * Time : 12.03 sec Optimization Step 132 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.654202917846 0.077844062163 1.693659665106 S -1.654241015618 -0.077850821815 1.693647363718 C 0.726765057507 0.034623579750 0.209603100859 C -0.726804254215 -0.034603853044 0.209586145897 C 1.576515276605 0.076081763333 -0.882076226608 C -1.576533576523 -0.076031065058 -0.882109648375 C 2.953042929456 0.141871948911 -0.526013520811 C -2.953046376333 -0.141827656879 -0.525991984699 C 3.151754230536 0.150012649131 0.832135568955 C -3.151804022867 -0.150030410361 0.832150019278 H 1.219819248599 0.060092354130 -1.912502584172 H -1.219847185534 -0.060012377720 -1.912539880150 H 3.766772791942 0.181615398924 -1.251864541932 H -3.766777850057 -0.181544828946 -1.251841117381 H 4.092070173558 0.194476911102 1.379405866828 H -4.092123155903 -0.194531630982 1.379413140610 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000004464950 0.000019821345 0.000016540480 S -0.000009340648 -0.000017272739 0.000012628803 C 0.000009706336 -0.000020911966 0.000005644846 C -0.000016814016 0.000019151733 0.000001758247 C -0.000001843149 -0.000039884319 -0.000016815075 C 0.000007889872 0.000039208576 -0.000034420654 C -0.000009565691 0.000041783477 0.000007691590 C 0.000027081826 -0.000038603893 0.000023429442 C -0.000005369728 -0.000032244898 -0.000001460069 C -0.000008823509 0.000028985081 0.000005826717 H -0.000000839202 0.000003054874 -0.000004212152 H 0.000002439542 -0.000002955814 -0.000005908120 H -0.000002619988 0.000008315067 0.000000546070 H 0.000004558231 -0.000007617480 0.000002074689 H -0.000002117939 -0.000004660540 0.000003686561 H 0.000001198656 0.000003834053 0.000005338887 *** Time spent in gradient calculation: 6.04 sec *** * Info * Energy : -1104.3827479453 a.u. * Info * Gradient : 2.970871e-05 a.u. (RMS) * Info * 5.276688e-05 a.u. (Max) * Info * Time : 11.50 sec Optimization Step 133 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.654177818229 0.078698293809 1.693403622763 S -1.654199996509 -0.078746395192 1.693409419932 C 0.726767350382 0.034824304041 0.209360016260 C -0.726789992709 -0.034813646948 0.209370040402 C 1.576593401255 0.075803786563 -0.882274121488 C -1.576630365976 -0.075753151410 -0.882254987955 C 2.953129255233 0.141510046433 -0.526216195384 C -2.953174725041 -0.141470703319 -0.526231415259 C 3.151783476834 0.150604040603 0.831935740908 C -3.151799924511 -0.150606567182 0.831924431367 H 1.219962246983 0.059114585410 -1.912705305371 H -1.219994721916 -0.059027641012 -1.912683447448 H 3.766896306122 0.180638863203 -1.252059759662 H -3.766941930633 -0.180572422437 -1.252077129949 H 4.092078196065 0.195391267235 1.379218084934 H -4.092091855836 -0.195409004509 1.379209614634 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000001381191 -0.000003608744 -0.000000874630 S 0.000001333316 0.000002826392 0.000001177079 C -0.000000585297 0.000008154190 0.000002603995 C 0.000005144363 -0.000007391659 0.000005130182 C -0.000000211136 -0.000002943534 -0.000000454667 C -0.000003333120 0.000002932756 0.000010097083 C -0.000002589126 0.000000832276 0.000003286393 C -0.000007752447 -0.000001979751 -0.000005960613 C 0.000004206544 0.000001168677 0.000001137613 C 0.000003976954 0.000000158352 -0.000003058721 H 0.000001578458 0.000000621169 0.000001325903 H -0.000002490956 -0.000000735458 0.000002351127 H -0.000000301134 -0.000000697971 0.000001537883 H -0.000000869164 0.000000522362 0.000000662138 H -0.000000263284 -0.000001023071 0.000002201359 H 0.000000777864 0.000001166259 0.000001194311 *** Time spent in gradient calculation: 6.10 sec *** * Info * Energy : -1104.3827480044 a.u. * Info * Gradient : 5.768604e-06 a.u. (RMS) * Info * 1.103004e-05 a.u. (Max) * Info * Time : 11.63 sec Optimization Step 134 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.654148276239 0.079019259577 1.693117445179 S -1.654170916991 -0.079049955969 1.693117249146 C 0.726758821492 0.034863047827 0.209068760227 C -0.726792609844 -0.034847788398 0.209063734664 C 1.576601269077 0.075680958386 -0.882554491969 C -1.576635883142 -0.075629064723 -0.882561225484 C 2.953136513026 0.141438141739 -0.526498709728 C -2.953170299379 -0.141399212364 -0.526505814976 C 3.151764058038 0.150785428773 0.831655710638 C -3.151784467176 -0.150794455212 0.831650528219 H 1.219973534761 0.058758395588 -1.912983362456 H -1.220009473074 -0.058671336539 -1.912990050588 H 3.766914963635 0.180433175565 -1.252337032677 H -3.766952537285 -0.180371293259 -1.252341283800 H 4.092053266119 0.195708845878 1.378936786399 H -4.092070944544 -0.195739010234 1.378934265412 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000000732667 -0.000004727500 -0.000001256255 S 0.000000836608 0.000005319592 0.000001718024 C -0.000003249548 0.000010132330 0.000001826358 C 0.000001085449 -0.000010614210 0.000000319526 C -0.000000679331 0.000003070341 0.000004549598 C -0.000000622658 -0.000003147745 0.000004318428 C 0.000000906469 -0.000003404462 0.000001209761 C -0.000002595431 0.000003689541 -0.000000830347 C 0.000001886786 0.000001534006 0.000001554553 C 0.000001612970 -0.000001841588 0.000000167284 H 0.000000546981 -0.000000010623 0.000001806211 H -0.000000752086 0.000000040612 0.000001697806 H 0.000000213128 -0.000001241905 0.000001401426 H -0.000000296454 0.000001265364 0.000001122487 H 0.000000149755 0.000000220635 0.000001375694 H 0.000000227919 -0.000000281986 0.000001362674 *** Time spent in gradient calculation: 5.98 sec *** * Info * Energy : -1104.3827480070 a.u. * Info * Gradient : 5.081683e-06 a.u. (RMS) * Info * 1.079626e-05 a.u. (Max) * Info * Time : 10.82 sec Optimization Step 135 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.653992120328 0.079424964772 1.690459958136 S -1.654071100225 -0.079485381979 1.690442000200 C 0.726762767880 0.034991837145 0.206321252692 C -0.726766545487 -0.034978921643 0.206341823267 C 1.576622917318 0.075883000274 -0.885268156692 C -1.576610184895 -0.075827822623 -0.885252834243 C 2.953144460130 0.141708116916 -0.529141784019 C -2.953121737580 -0.141669090812 -0.529081031793 C 3.151620960290 0.151271785988 0.829037937821 C -3.151735207902 -0.151282310760 0.829076065600 H 1.219955294458 0.058723487993 -1.915683116452 H -1.219949646501 -0.058627354977 -1.915669800959 H 3.766988692662 0.180725900040 -1.254906609964 H -3.766942391062 -0.180662305994 -1.254871488362 H 4.091887586278 0.196534976558 1.376331850809 H -4.092022090684 -0.196550440300 1.376338319514 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000013328204 -0.000006432883 0.000018879148 S -0.000003460507 0.000003961167 -0.000008002513 C 0.000014255192 0.000005100809 -0.000017612507 C -0.000003470958 -0.000003537962 -0.000009674608 C 0.000000077109 0.000028898699 0.000007075865 C 0.000015714033 -0.000027816284 -0.000006754541 C 0.000015852997 -0.000021533397 -0.000008857506 C 0.000013228631 0.000021885266 0.000021694554 C -0.000025223736 0.000000119127 0.000001495127 C -0.000015479123 -0.000001001444 0.000018638810 H -0.000007898590 -0.000003862861 0.000001991386 H 0.000010949439 0.000004039995 0.000001435004 H 0.000001740546 -0.000001464270 0.000000149535 H 0.000000796574 0.000001136387 0.000003799408 H 0.000000961078 0.000006765630 -0.000001818155 H -0.000004702065 -0.000006255566 -0.000000188206 *** Time spent in gradient calculation: 5.98 sec *** * Info * Energy : -1104.3827479773 a.u. * Info * Gradient : 2.057488e-05 a.u. (RMS) * Info * 3.353528e-05 a.u. (Max) * Info * Time : 10.72 sec Optimization Step 136 ======================= * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.653979574628 0.079781072333 1.687811521649 S -1.654003163190 -0.079767142943 1.687777127158 C 0.726710310745 0.035107433370 0.203701865123 C -0.726808295937 -0.035080506713 0.203611327536 C 1.576603141565 0.076062263565 -0.887849921920 C -1.576625791968 -0.076010720434 -0.888003694584 C 2.953130755417 0.142064386901 -0.531768595821 C -2.953100289934 -0.142029841003 -0.531731204978 C 3.151617400125 0.151742396531 0.826407156938 C -3.151661448571 -0.151768276774 0.826435778795 H 1.219910414423 0.058735172011 -1.918251871291 H -1.219967762890 -0.058652975953 -1.918421028706 H 3.766965760482 0.181139354610 -1.257540970318 H -3.766960317853 -0.181096174130 -1.257472486888 H 4.091893294486 0.197193195128 1.373670983122 H -4.091936165182 -0.197243746393 1.373701721434 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000007529935 -0.000004805407 0.000001856726 S 0.000003031963 0.000008246237 0.000010116170 C -0.000008996421 0.000001101022 -0.000005294749 C -0.000031594952 -0.000005261949 -0.000029370654 C -0.000001063085 0.000036130530 0.000028025806 C 0.000012625298 -0.000036153081 -0.000033084019 C 0.000023116836 -0.000023936550 -0.000010378359 C 0.000023970596 0.000028955394 0.000027829676 C -0.000017177641 -0.000001615158 0.000006339197 C -0.000005382823 -0.000003594241 0.000021215452 H -0.000010808568 -0.000005786547 0.000005754940 H 0.000014548727 0.000006371935 -0.000000944355 H 0.000003568565 -0.000001171502 0.000001344519 H 0.000002222328 0.000001721961 0.000004117191 H 0.000003849109 0.000007961258 -0.000005495252 H -0.000004371880 -0.000008159195 0.000000152778 *** Time spent in gradient calculation: 6.02 sec *** * Info * Energy : -1104.3827479565 a.u. * Info * Gradient : 2.717808e-05 a.u. (RMS) * Info * 5.060628e-05 a.u. (Max) * Info * Time : 10.83 sec * Info * Geometry optimization completed. Final Geometry (Angstroms) ============================ Atom Coordinate X Coordinate Y Coordinate Z S 1.653979574628 0.079781072333 1.687811521649 S -1.654003163190 -0.079767142943 1.687777127158 C 0.726710310745 0.035107433370 0.203701865123 C -0.726808295937 -0.035080506713 0.203611327536 C 1.576603141565 0.076062263565 -0.887849921920 C -1.576625791968 -0.076010720434 -0.888003694584 C 2.953130755417 0.142064386901 -0.531768595821 C -2.953100289934 -0.142029841003 -0.531731204978 C 3.151617400125 0.151742396531 0.826407156938 C -3.151661448571 -0.151768276774 0.826435778795 H 1.219910414423 0.058735172011 -1.918251871291 H -1.219967762890 -0.058652975953 -1.918421028706 H 3.766965760482 0.181139354610 -1.257540970318 H -3.766960317853 -0.181096174130 -1.257472486888 H 4.091893294486 0.197193195128 1.373670983122 H -4.091936165182 -0.197243746393 1.373701721434 Summary of Geometry Scan ========================== Scan Energy (a.u.) Relative Energy (a.u.) Relative Energy (kJ/mol) ---------------------------------------------------------------------------------- 1 -1104.384135440561 0.000069567224 0.1826487211 2 -1104.384205007785 0.000000000000 0.0000000000 3 -1104.383352083820 0.000852923964 2.2393515611 4 -1104.381163854433 0.003041153352 7.9845470284 5 -1104.379525324253 0.004679683532 12.2865074250 6 -1104.380785184926 0.003419822859 8.9787436824 7 -1104.382704831699 0.001500176085 3.9387117711 8 -1104.383094317008 0.001110690777 2.9161182342 9 -1104.382747956537 0.001457051247 3.8254875247 *** Time spent in Optimization Driver: 1600.54 sec * Info * Optimization results written to file: bithio-scan.h5 !========================================================================================================================! ! VeloxChem execution completed at Mon Jun 15 11:03:55 2026. ! !========================================================================================================================! ! Total execution time is 1608.36 sec. ! !========================================================================================================================! ! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; ! ! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. ! ! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy ! ! Simulations in High-performance Computing Environments. ! ! WIREs Comput Mol Sci 2020, 10 (5), e1457. ! !========================================================================================================================!