AMS 2021.101 r94406 2021-05-14 2022-10-04T11:35:15.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT VWN 16.031300 VWN Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization Properties NormalModes Yes Raman Yes PESPointCharacter Yes End System Atoms C -1.043159088313894 -0.6982435833068805 -1.768979030791652e-15 H -0.8686675855335961 0.0885211359960405 0.7189951264909012 H -1.823104888197335 -1.351172146793479 0.3629997799276274 H -1.345886236865466 -0.2646971224404758 -0.9416972654733862 H -0.1349776426591791 -1.265626199989608 -0.1402976409451494 End BondOrders 2 1 1.0 3 1 1.0 4 1 1.0 5 1 1.0 End End Engine ADF EndEngine 12.000000 1.007825 1.007825 1.007825 1.007825 C H H H H NOSYM 0 SCF CONVERGED 16.031300 0.043697 11.772735 1.272079 13.897175 1330.221953 1332.822965 1334.563864 1514.498289 1515.332595 2935.022988 3072.470127 3072.926438 3073.121844 C H H H H -0.005051 -0.011634 -0.125321 -0.054914 -0.312610 0.262022 0.148293 0.158324 0.540662 -0.141244 0.289365 0.097460 0.108005 0.003451 0.592037 0.009612 0.124973 -0.011949 0.027498 -0.260757 0.364536 0.297282 -0.316054 -0.100423 -0.134146 -0.469843 -0.219184 -0.305085 -0.441380 0.097345 -0.125391 0.010040 0.004132 0.589477 -0.089725 -0.056021 0.263146 -0.331573 0.142069 0.551267 0.029949 -0.190830 0.089125 0.271802 0.055586 -0.000765 0.000314 0.000729 0.478195 0.036945 -0.156775 -0.122252 -0.117351 -0.473092 -0.472779 -0.009831 0.147874 0.125943 0.086497 0.473314 -0.000107 -0.000459 0.000195 -0.137056 0.342247 -0.341544 0.321175 -0.381006 0.007265 0.054805 0.459029 0.195260 -0.237647 -0.414801 0.136690 0.000214 0.000060 -0.000082 -0.080965 -0.363965 -0.331790 0.360622 0.301438 -0.167616 0.140272 -0.201372 0.435544 -0.422480 0.263178 0.064839 0.048522 -0.068143 -0.035910 0.116615 0.448666 0.416713 -0.029464 -0.053904 0.010145 -0.013569 0.019974 -0.092284 -0.651321 0.396634 0.093002 0.074584 0.030686 0.042293 -0.078951 -0.435290 -0.394182 -0.389625 -0.334045 0.202037 -0.104242 0.186471 -0.374339 -0.315237 0.217494 0.062914 -0.019563 -0.051999 0.072127 -0.016423 -0.063768 -0.026918 0.485926 0.396394 -0.208802 -0.218612 0.292809 -0.644553 -0.017958 -0.006286 0.021468 61.953278 60.943886 60.888847 0.016463 0.002515 0.000089 6.906820 6.833122 6.876510 0.245165 0.250893 0.260348 20.662026 20.672291 161.898652 76.490888 76.517093 76.457108 1.000000 298.150000 11.641278 11.643723 11.646575 1 NOSYM 298.150000 0.000055 0.000024 0.000000 0.000079 0.001416 0.001416 0.043736 0.046569 0.000005 0.000005 0.000001 0.000010 1 2 3 4 5 C H H H H 0.215024 -0.053722 -0.053882 -0.053654 -0.053765 0.191856 -0.047804 -0.047821 -0.047805 -0.048425 16.717772 -4.163808 -4.179418 -4.194067 -4.180479 -0.339201 0.818124 -0.607332 -0.766657 0.000000 -0.895066 1 2 3 4 5 C H H H H -1.075405 0.268956 0.268479 0.269155 0.268815 0.002428 -0.002627 0.001010 -0.002437 -0.000029 0.000009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -17.133121 -9.664211 -9.660483 -9.655394 0.609316 3.263454 3.264461 3.264978 10.788991 10.791930 10.795386 19.072635 23.501714 23.503754 23.505986 33.872766 A A A A A A A A A A A A A A A A -0.895066 -24.355931 0 GEOMETRY CONVERGED