! This file was generated by OfakeG, version 1.3.3 ! Webpage of OfakeG: http://sobereva.com/soft/OfakeG 0 basis functions 0 alpha electrons 0 beta electrons GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.345191 8.748375 0.000000 2 6 0 3.113521 9.258549 0.000000 3 6 0 1.932886 9.574899 0.000000 4 6 0 5.403719 8.137233 0.000000 5 6 0 0.611142 9.748909 0.000000 6 6 0 6.461377 7.325662 0.000000 7 6 0 -0.611142 9.748909 0.000000 8 6 0 7.325662 6.461377 0.000000 9 6 0 -1.932886 9.574899 0.000000 10 6 0 8.137233 5.403719 0.000000 11 6 0 8.748375 4.345191 0.000000 12 6 0 -3.113521 9.258549 0.000000 13 6 0 9.258549 3.113521 0.000000 14 6 0 -4.345191 8.748375 0.000000 15 6 0 9.574899 1.932886 0.000000 16 6 0 -5.403719 8.137233 0.000000 17 6 0 -9.748909 -0.611142 0.000000 18 6 0 -9.574899 -1.932886 0.000000 19 6 0 -9.258549 -3.113521 0.000000 20 6 0 -9.748909 0.611142 0.000000 21 6 0 -8.748375 -4.345191 0.000000 22 6 0 -9.574899 1.932886 0.000000 23 6 0 -8.137233 -5.403719 0.000000 24 6 0 -9.258549 3.113521 0.000000 25 6 0 -7.325662 -6.461377 0.000000 26 6 0 -8.748375 4.345191 0.000000 27 6 0 -8.137233 5.403719 0.000000 28 6 0 -6.461377 -7.325662 0.000000 29 6 0 -7.325662 6.461377 0.000000 30 6 0 -5.403719 -8.137233 0.000000 31 6 0 -6.461377 7.325662 0.000000 32 6 0 -4.345191 -8.748375 0.000000 33 6 0 5.403719 -8.137233 0.000000 34 6 0 6.461377 -7.325662 0.000000 35 6 0 7.325662 -6.461377 0.000000 36 6 0 4.345191 -8.748375 0.000000 37 6 0 8.137233 -5.403719 0.000000 38 6 0 3.113521 -9.258549 0.000000 39 6 0 8.748375 -4.345191 0.000000 40 6 0 1.932886 -9.574899 0.000000 41 6 0 9.258549 -3.113521 0.000000 42 6 0 0.611142 -9.748909 0.000000 43 6 0 -0.611142 -9.748909 0.000000 44 6 0 9.574899 -1.932886 0.000000 45 6 0 -1.932886 -9.574899 0.000000 46 6 0 9.748909 -0.611142 0.000000 47 6 0 -3.113521 -9.258549 0.000000 48 6 0 9.748909 0.611142 0.000000 --------------------------------------------------------------------- SCF Done: -1827.495481449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 1 Item Value Threshold Converged? Maximum Force 0.056869 0.000300 NO RMS Force 0.024310 0.000100 NO Maximum Displacement 0.046733 0.004000 NO RMS Displacement 0.021687 0.002000 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.345587 8.777082 0.000000 2 6 0 3.130927 9.289278 0.000000 3 6 0 1.928249 9.615765 0.000000 4 6 0 5.420429 8.146334 0.000000 5 6 0 0.621193 9.786808 0.000000 6 6 0 6.463020 7.339352 0.000000 7 6 0 -0.624989 9.781215 0.000000 8 6 0 7.347876 6.460719 0.000000 9 6 0 -1.930800 9.600448 0.000000 10 6 0 8.159720 5.420793 0.000000 11 6 0 8.794499 4.347602 0.000000 12 6 0 -3.132717 9.270848 0.000000 13 6 0 9.311979 3.134170 0.000000 14 6 0 -4.350230 8.764988 0.000000 15 6 0 9.644898 1.932594 0.000000 16 6 0 -5.434949 8.151861 0.000000 17 6 0 -9.750069 -0.611934 0.000000 18 6 0 -9.575500 -1.919787 0.000000 19 6 0 -9.258922 -3.125952 0.000000 20 6 0 -9.764738 0.633989 0.000000 21 6 0 -8.765648 -4.349614 0.000000 22 6 0 -9.612707 1.943016 0.000000 23 6 0 -8.154511 -5.436515 0.000000 24 6 0 -9.306336 3.150649 0.000000 25 6 0 -7.363468 -6.492363 0.000000 26 6 0 -8.811938 4.372068 0.000000 27 6 0 -8.190037 5.451562 0.000000 28 6 0 -6.490425 -7.382662 0.000000 29 6 0 -7.381599 6.492152 0.000000 30 6 0 -5.449348 -8.192968 0.000000 31 6 0 -6.490803 7.363229 0.000000 32 6 0 -4.371602 -8.819980 0.000000 33 6 0 5.409255 -8.124373 0.000000 34 6 0 6.460032 -7.326529 0.000000 35 6 0 7.350337 -6.453474 0.000000 36 6 0 4.331160 -8.751063 0.000000 37 6 0 8.165879 -5.416506 0.000000 38 6 0 3.116404 -9.265924 0.000000 39 6 0 8.802105 -4.344205 0.000000 40 6 0 1.915529 -9.601818 0.000000 41 6 0 9.319051 -3.130577 0.000000 42 6 0 0.609628 -9.789245 0.000000 43 6 0 -0.637203 -9.802413 0.000000 44 6 0 9.649905 -1.928446 0.000000 45 6 0 -1.946506 -9.640896 0.000000 46 6 0 9.825764 -0.621110 0.000000 47 6 0 -3.152422 -9.323864 0.000000 48 6 0 9.824041 0.625693 0.000000 ---------------------------------------------------------------------