AMS 2021.101 r94406 2021-05-14 2022-10-04T11:35:27.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT VWN 16.031300 VWN Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization Properties NormalModes Yes 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 0.043694 6.412400 1.280080 8.087346 1332.293184 1333.194327 1333.806636 1517.882879 1517.973557 2922.830524 3073.522033 3073.793979 3073.965148 C H H H H 0.006691 -0.000324 -0.125790 -0.106706 -0.328157 0.301923 0.154040 0.156454 0.518665 -0.195913 0.238427 0.090124 0.068910 -0.062861 0.587052 -0.016779 -0.124841 -0.000608 -0.003101 0.224659 -0.339650 -0.264202 0.310130 0.163805 0.149936 0.500766 0.217159 0.317156 0.450911 -0.034073 -0.124635 0.016803 -0.006674 0.587563 -0.129908 -0.012989 0.291497 -0.337452 0.174569 0.525175 0.023599 -0.194442 0.079776 0.243697 0.112331 -0.000047 0.000121 0.000214 -0.293584 0.306903 -0.264332 0.345750 -0.318698 0.170208 0.216792 0.430919 0.129063 -0.268404 -0.420562 -0.037484 0.000073 -0.000064 -0.000213 0.396074 0.152641 -0.263329 -0.003552 -0.239526 -0.437677 -0.428890 0.152987 0.208288 0.035497 -0.065345 0.495249 -0.000192 -0.000061 0.000059 -0.080724 -0.363843 -0.332347 0.362683 0.303403 -0.168796 0.139995 -0.200726 0.435619 -0.419664 0.261896 0.064824 0.011411 -0.036742 0.082467 -0.044020 -0.222403 -0.172033 0.296044 0.235088 -0.114047 -0.242366 0.341931 -0.740990 -0.145526 0.082864 0.045148 -0.080558 -0.041709 -0.007415 0.054724 0.332793 0.312154 0.546375 0.463983 -0.266506 0.011436 -0.058902 0.101374 0.346654 -0.241251 -0.058736 0.040800 -0.072030 -0.037711 0.122714 0.484371 0.450140 0.021130 -0.011081 -0.014828 -0.009182 0.009533 -0.073449 -0.620463 0.374829 0.087151 61.132680 61.352004 61.164358 0.001589 0.002008 0.000022 6.921410 6.833796 6.917477 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 0.043732 0.046565 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 0.00000000000197 0.00011554422534 0.00067697514045 1 2 3 4 5 C H H H H -1.0754 0.2690 0.2685 0.2692 0.2688 1.4677 0.7310 0.7315 0.7308 0.7312 3.6077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -17.133 2.00 1 A 73.28 8.02 8.01 8.00 7.99 -1.35 -1.35 -1.35 -1.35 1 1 1 1 1 2 2 2 2 S S S S S S S S S -13.825 -6.379 -6.379 -6.379 -6.379 10.963 10.963 10.963 10.963 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1 3 5 2 4 2 4 5 3 C H H H H H H H H -9.664 2.00 2 A 49.95 21.79 9.33 8.17 4.71 2.82 1.76 1.21 1 1 1 1 2 1 2 1 P:x S P:y S S S S P:z -5.593 -6.379 -5.593 -6.379 10.963 -6.379 10.963 -5.593 0.67 1.00 0.67 1.00 0.00 1.00 0.00 0.67 1 3 1 5 3 2 5 1 C H C H H H H C -9.660 2.00 3 A 50.03 16.07 10.01 7.59 7.13 3.47 2.00 1.64 1.54 1 1 1 1 1 2 1 2 2 P:y S P:x S S S S S S -5.593 -6.379 -5.593 -6.379 -6.379 10.963 -6.379 10.963 10.963 0.67 1.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 1 5 1 4 2 5 3 4 2 C H C H H H H H H -9.655 2.00 4 A 58.82 16.99 14.64 3.66 3.16 1.14 1 1 1 2 2 1 P:z S S S S P:y -5.593 -6.379 -6.379 10.963 10.963 -5.593 0.67 1.00 1.00 0.00 0.00 0.67 1 4 2 4 2 1 C H H H H C 0.609 0.00 5 A -31.39 20.08 20.06 20.05 20.04 10.81 10.81 10.81 10.80 7.79 2 1 1 1 1 2 2 2 2 1 S S S S S S S S S S 12.744 -6.379 -6.379 -6.379 -6.379 10.963 10.963 10.963 10.963 -13.825 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 1 3 5 2 4 3 2 5 4 1 C H H H H H H H H C 3.263 0.00 6 A 45.82 23.02 17.79 17.79 14.87 -14.18 -11.87 5.02 1 1 1 1 1 2 2 1 S S P:z S P:x P:z P:x S -6.379 -6.379 -5.593 -6.379 -5.593 11.759 11.759 -6.379 1.00 1.00 0.67 1.00 0.67 0.00 0.00 1.00 3 5 1 4 1 1 1 2 H H C H C C C H 3.264 0.00 7 A 51.45 31.64 -25.24 19.69 18.15 2.36 1.71 -1.36 1 1 2 1 1 1 1 2 S P:y P:y S S S P:z P:z -6.379 -5.593 11.759 -6.379 -6.379 -6.379 -5.593 11.759 1.00 0.67 0.00 1.00 1.00 1.00 0.67 0.00 2 1 1 3 5 4 1 1 H C C H H H C C 3.265 0.00 8 A 48.60 27.57 18.47 -14.74 13.90 12.31 -11.08 3.18 1.01 1 1 1 2 1 1 2 1 1 S S P:x P:x P:z S P:z S P:y -6.379 -6.379 -5.593 11.759 -5.593 -6.379 11.759 -6.379 -5.593 1.00 1.00 0.67 0.00 0.67 1.00 0.00 1.00 0.67 4 5 1 1 1 2 1 3 1 H H C C C H C H C