AMS 2021.101 r94406 2021-05-14 2022-10-17T12:52:40.000 GEOMETRY OPTIMIZATION DFT VWN 14.015650 VWN Unrestricted Restricted DFT UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms C 0.0 0.0 0.26229153 H 0.0 -1.01953269 -0.13114576 H 0.0 1.01953269 -0.13114576 End BondOrders 1 2 1.0 1 3 1.0 End End Engine ADF SpinPolarization -2.0 Symmetry C(2V) Unrestricted Yes EndEngine C(2V) 0 -2 SCF CONVERGED 14.015650 2.181800 0.257084 2.452216 1 2 3 C H H 0.042574 -0.021287 -0.021287 -0.451390 0.225695 0.225695 -0.336902 0.168451 0.168451 1 2 3 C H H -1.813524 -0.093237 -0.093237 -2.731978 0.365989 0.365989 -2.350278 0.175139 0.175139 -0.156372 0.392107 -0.239315 -0.432626 0.000000 -0.436206 1 2 3 C H H -0.567904 0.283952 0.283952 -2.128849 0.064424 0.064424 -1.205773 -0.000000 -0.000000 2.175728 0.000000 -0.969954 2.000000 2.004806 1 2 3 4 5 6 1 2 1 2 3 4 1 2 3 4 5 6 1 2 1 2 3 4 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -15.214151 -3.798157 1.065677 10.919578 14.370355 27.103541 -3.258121 14.147685 -10.899823 3.634018 14.721191 24.292393 -16.880600 -6.627073 0.464933 10.326181 12.046045 25.437173 -5.891361 11.792109 -11.736380 2.999804 14.008771 23.233355 A1 A1 A1 A1 A1 A1 B1 B1 B2 B2 B2 B2 A1 A1 A1 A1 A1 A1 B1 B1 B2 B2 B2 B2 A A A A A A A A A A A A B B B B B B B B B B B B -0.436206 -11.869743 0 GEOMETRY CONVERGED A1 A1 B2 B2 A1 B1 A1 B1 A1 A1 B2 B2 A1 A1 B1 A1 B2 B1 A1 B2 B2 B2 A1 A1 1 1 1 1 2 1 2 1 3 3 2 2 4 4 2 5 3 2 5 3 4 4 6 6 B A B A B B A A B A B A B A B B B A A A B A B A 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -16.8800 -15.2142 -11.7361 -10.8998 -6.6269 -5.8912 -3.7982 -3.2581 0.4649 1.0657 2.9997 3.6340 10.3258 10.9196 11.7914 12.0453 14.0083 14.1477 14.3704 14.7212 23.2313 24.2924 25.4339 27.1036 0.00000000000176 0.00003568673290 0.00011177291080 1 2 3 C H H -0.5679 0.2840 0.2840 -2.1288 0.0644 0.0644 A B A B A B 0.6782 0.8624 0.3902 0.3258 0.3902 0.3258 0.5413 2.4860 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 0.0000 0.0000 -15.214 1.00 1 A1 67.82 31.23 3.11 -2.13 1 1 1 2 S S P:z S -13.825 -6.379 -5.593 10.963 2.00 1.00 0.67 0.00 1 2 1 2 C H C H -10.900 1.00 1 B2 51.91 40.90 8.04 1 1 2 P:y S S -5.593 -6.379 10.963 0.67 1.00 0.00 1 2 2 C H H -3.798 0.00 2 A1 84.84 11.56 2.05 1 1 1 P:z S S -5.593 -13.825 -6.379 0.67 2.00 1.00 1 1 2 C C H -3.258 0.00 1 B1 99.07 0.93 1 2 P:x P:x -5.593 11.759 0.67 0.00 1 1 C C 1.066 0.00 3 A1 80.97 -24.19 23.49 16.05 5.49 -2.00 1 2 2 1 1 2 S S S S P:z P:z -6.379 12.744 10.963 -13.825 -5.593 11.759 1.00 0.00 0.00 2.00 0.67 0.00 2 1 2 1 1 1 H C H C C C 3.634 0.00 2 B2 85.99 -33.49 27.62 19.88 1 2 2 1 S P:y S P:y -6.379 11.759 10.963 -5.593 1.00 0.00 0.00 0.67 2 1 2 1 H C H C -16.880 1.00 1 A1 78.96 21.73 -2.33 1.66 1 1 2 1 S S S P:z -13.825 -6.379 10.963 -5.593 2.00 1.00 0.00 0.67 1 2 2 1 C H H C -11.736 1.00 1 B2 59.53 32.35 8.62 1 1 2 P:y S S -5.593 -6.379 10.963 0.67 1.00 0.00 1 2 2 C H H -6.627 1.00 2 A1 87.92 7.45 3.67 1.13 1 1 1 2 P:z S S S -5.593 -13.825 -6.379 10.963 0.67 2.00 1.00 0.00 1 1 2 2 C C H H -5.891 1.00 1 B1 99.93 0.07 1 2 P:x P:x -5.593 11.759 0.67 0.00 1 1 C C 0.465 0.00 3 A1 88.00 -22.41 21.41 9.68 5.10 -1.96 1 2 2 1 1 2 S S S S P:z P:z -6.379 12.744 10.963 -13.825 -5.593 11.759 1.00 0.00 0.00 2.00 0.67 0.00 2 1 2 1 1 1 H C H C C C 3.000 0.00 2 B2 95.29 -32.92 22.50 15.13 1 2 2 1 S P:y S P:y -6.379 11.759 10.963 -5.593 1.00 0.00 0.00 0.67 2 1 2 1 H C H C