ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov20-2019 09:48:41 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-.8149,1.3122,2.25;-1.5861,1.3122,1.6593;-.0436,1.3122,1.6593;-.73,.4474,2.658; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Nov20-2019 09:48:39 1 1 Oxygen TZP 1s t21.H ADF 2019 Nov20-2019 09:48:38 1 1 Hydrogen TZP 1 1 -0.46963762 0.04865292 0.00100000 F 0.02582452 0.00066667 F 0.04865292 0.02582452 0.03268739 0.01000000 F 0.02123039 0.00666667 F Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-.8025,1.3084,2.2401;-1.6079,1.3131,1.6596;-.0115,1.3412,1.6362;-.7526,.4213,2.6907; 2 2 -0.47229340 0.00997742 0.00100000 F 0.00632256 0.00066667 F 0.00997742 0.00632256 0.00712793 0.01000000 T 0.00359947 0.00666667 T Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-.798,1.3058,2.2381;-1.6045,1.3091,1.6642;-.0124,1.3451,1.635;-.7598,.424,2.6894; 3 3 -0.47242183 0.00391616 0.00100000 F 0.00213299 0.00066667 F 0.00391616 0.00213299 0.00417833 0.01000000 T 0.00216644 0.00666667 T Cartesian 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-.7952,1.3033,2.2361;-1.6037,1.3076,1.6665;-.0118,1.3482,1.634;-.7639,.4249,2.69; 4 4 CONVERGED -0.47244961 0.00078132 0.00100000 T 0.00048162 0.00066667 T 0.00078132 0.00048162 0.00087172 0.01000000 T 0.00046513 0.00666667 T NOSYM 1 O H H H 15.99491400 1.00782500 1.00782500 1.00782500 0.909476 916.531 1569.630 1581.210 3492.113 3555.256 3556.093 O H H H -0.001 0.077 0.066 0.182 -0.471 -0.272 -0.169 -0.480 -0.265 -0.004 -0.270 -0.510 -0.057 0.008 -0.009 -0.021 0.346 -0.036 0.192 -0.462 0.263 0.741 -0.003 -0.077 -0.012 -0.037 0.044 0.383 0.356 -0.520 -0.375 0.139 -0.431 0.183 0.093 0.254 -0.000 0.025 0.022 -0.483 0.033 -0.314 0.467 0.057 -0.334 0.018 -0.494 0.297 0.070 0.004 -0.004 -0.559 0.010 -0.397 -0.571 -0.039 0.442 0.014 -0.034 0.018 -0.006 0.046 -0.053 0.365 0.002 0.246 -0.302 -0.012 0.220 0.025 -0.720 0.378 916.531075 1569.629863 1581.210405 3492.113329 3555.255627 3556.093114 2086.383382 307.038224 298.717787 72.400531 503.256759 502.876966 479.313189 120.800232 118.393761 63.373567 448.475289 448.242403 1.000000 298.150000 5.7683 5.7791 9.1203 1 NOSYM 298.15 34.771 13.483 0.148 48.402 0.889 0.889 21.009 22.787 2.981 2.981 0.593 6.554 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-.7952,1.3033,2.2361;-1.6037,1.3076,1.6665;-.0118,1.3482,1.634;-.7639,.4249,2.69; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -29.811 -16.392 -16.382 -11.769 -1.342 1.011 1.012 4.806 4.814 5.069 7.850 10.792 10.801 12.532 A A A A A A A A A A A A A A 0.00000000001125 0.00000330914448 0.00001490640587 1 2 3 4 O H H H -0.3569 0.4523 0.4521 0.4526 1.8756 0.4967 0.4968 0.4964 4.4490 0.0511 0.0511 0.0510 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 O H H H 0.250079 0.249899 0.250035 0.249987 -0.389490 0.463150 0.463212 0.463128 -0.074267 0.375621 0.374803 0.323843 -3.80540661 4.41547911 9.14328047 10.84329991 -4.19029217 -3.87958968 -8.06218066 -5.66949675 7.08493099 9.85978893 -10.2835 7.3837 1.8714 -7.8780 -3.9497 -12.8560