ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 05:28:38 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 138.9192 AuxInfo=1/0/N:1,2,5,3,4/E:(2,3)(4,5)/CRV:1.4,4.1,5.1/rA:7nAs4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4367,.1003,1.0253;.225,1.585,1.365;.5949,-.7447,.306;-1.1159,-.3433,2.2972;-1.6635,.47,-.0301;.9162,1.7782,.6998;-1.303,.4784,-.9397; 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.As ADF 2019 Mar05-2024 05:28:36 1 1 Arsenic TZP 3p t21.O ADF 2019 Mar05-2024 05:28:37 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 05:28:35 1 1 Hydrogen TZP 1 1 -1.48601853 0.31214238 0.00100000 F 0.12928612 0.00066667 F 0.31214238 0.12928612 0.15386328 0.01000000 F 0.06968952 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,5,3,4/E:(2,3)(4,5)/CRV:1.4,4.1,5.1/rA:7nAs4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4358,.0896,1.0329;.2734,1.6611,1.3796;.7095,-.8614,.2437;-1.2006,-.3927,2.4511;-1.7251,.4816,-.0968;.9721,1.8611,.7243;-1.3766,.4848,-1.0113; 2 2 -1.55825971 0.06620957 0.00100000 F 0.02302251 0.00066667 F 0.06620957 0.02302251 0.02415972 0.01000000 F 0.01092291 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,5,3,4/E:(2,3)(4,5)/CRV:1.4,4.1,5.1/rA:7nAs4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4307,.0817,1.0324;.2844,1.6808,1.3939;.7113,-.8687,.2467;-1.1955,-.391,2.4427;-1.7492,.4805,-.1083;.9872,1.8672,.7366;-1.3905,.4735,-1.0205; 3 3 -1.56067332 0.03603183 0.00100000 F 0.01214594 0.00066667 F 0.03603183 0.01214594 0.01928913 0.01000000 F 0.00784737 0.00666667 F Cartesian 138.9192 AuxInfo=1/0/N:1,2,5,3,4/E:(2,3)(4,5)/CRV:1.4,4.1,5.1/rA:7nAs4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4268,.068,1.0379;.2881,1.7001,1.4016;.7109,-.8686,.2466;-1.1923,-.3937,2.4405;-1.7675,.4872,-.1168;.9869,1.8603,.7323;-1.3824,.4707,-1.0187; 4 4 -1.56166938 0.00482500 0.00100000 F 0.00178671 0.00066667 F 0.00482500 0.00178671 0.00857373 0.01000000 T 0.00391262 0.00666667 T Cartesian 138.9192 AuxInfo=1/0/N:1,2,5,3,4/E:(2,3)(4,5)/CRV:1.4,4.1,5.1/rA:7nAs4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4281,.0659,1.0415;.2874,1.7046,1.4015;.7093,-.8615,.2431;-1.1927,-.3968,2.4436;-1.77,.4908,-.1184;.9849,1.8523,.7277;-1.3739,.4687,-1.0156; 5 5 CONVERGED -1.56171366 0.00094135 0.00100000 T 0.00041893 0.00066667 T 0.00094135 0.00041893 0.00891712 0.01000000 T 0.00363487 0.00666667 T NOSYM -1 As O O O O H H 74.92159600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 77.90 33.20 116.55 0.853601 88.397 202.365 226.951 268.742 279.979 296.198 300.806 572.394 577.460 820.322 881.936 984.143 1017.394 3625.108 3627.319 As O O O O H H -0.000 -0.001 -0.001 0.018 0.015 -0.085 0.051 0.027 0.040 -0.044 -0.026 -0.033 -0.056 -0.034 0.059 0.473 -0.358 0.305 0.043 0.722 0.084 -0.012 0.003 0.013 0.029 -0.009 -0.019 0.003 0.077 -0.057 -0.015 -0.001 0.013 0.012 -0.016 -0.019 0.486 -0.384 0.373 -0.078 -0.676 -0.042 0.004 -0.033 0.020 -0.325 0.189 -0.323 -0.020 -0.185 0.169 0.155 -0.280 0.022 0.154 0.471 0.024 0.267 -0.249 0.196 0.008 -0.412 -0.017 -0.018 -0.011 -0.017 0.147 -0.070 -0.084 0.192 0.105 0.147 -0.100 -0.059 -0.078 -0.109 0.101 0.128 -0.331 0.083 -0.546 -0.412 -0.503 0.009 -0.052 -0.024 0.082 0.102 -0.029 -0.176 -0.009 0.193 -0.116 -0.006 -0.083 0.082 0.143 0.011 -0.138 -0.294 -0.062 -0.594 0.494 0.395 0.006 -0.105 0.205 -0.030 0.336 -0.010 0.072 -0.147 -0.165 0.347 0.348 -0.522 -0.032 -0.069 -0.242 -0.232 0.225 -0.147 -0.078 0.144 -0.161 -0.145 0.135 0.084 0.106 0.022 0.180 -0.149 -0.255 -0.144 -0.183 -0.391 -0.247 -0.292 0.009 -0.172 0.146 -0.211 0.239 -0.383 -0.111 -0.409 0.103 -0.143 -0.074 -0.108 0.212 0.470 0.097 -0.007 0.003 0.003 -0.003 -0.002 -0.010 0.444 -0.139 0.397 0.139 0.340 -0.009 0.248 -0.136 0.313 0.026 -0.135 0.048 0.251 0.553 0.116 0.052 -0.040 -0.039 -0.035 -0.023 0.062 -0.391 0.120 -0.348 0.234 0.338 0.040 -0.220 0.032 -0.277 0.057 -0.131 0.029 0.004 0.000 -0.005 -0.534 0.443 0.370 0.268 0.167 -0.493 0.001 0.001 -0.008 0.040 0.064 0.058 -0.085 -0.011 -0.037 0.130 -0.016 -0.163 0.012 -0.019 -0.026 -0.325 0.272 0.222 -0.313 -0.198 0.579 0.031 -0.007 -0.011 0.088 0.322 0.129 -0.303 0.087 -0.160 0.003 0.002 0.002 -0.015 0.033 0.041 -0.007 -0.004 -0.005 0.006 0.003 0.005 0.052 -0.011 -0.014 -0.167 -0.624 -0.278 -0.619 0.160 -0.302 0.014 0.000 -0.018 -0.018 0.032 0.044 -0.012 0.001 0.015 -0.009 0.005 0.007 -0.053 0.010 0.018 -0.179 -0.621 -0.284 0.616 -0.146 0.304 -0.000 -0.000 -0.000 -0.033 -0.008 0.032 0.000 0.000 0.000 0.000 0.000 0.000 0.016 -0.001 -0.038 0.534 0.122 -0.508 -0.258 0.013 0.609 0.000 0.000 -0.000 0.030 0.007 -0.028 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.018 -0.001 -0.043 -0.473 -0.108 0.450 -0.292 0.015 0.688 88.397175 202.364527 226.951360 268.742465 279.979050 296.198209 300.805799 572.393679 577.460353 820.322312 881.936109 984.143390 1017.393518 3625.108180 3627.319238 2457.193363 3906.142722 278.315711 1374.258505 492.733734 1078.425722 983.737256 1728.549400 1022.953712 591.500856 1244.994277 593.127055 572.889916 58.281489 165.183179 54.444723 198.134710 15.832467 92.572672 34.579276 80.066480 74.172581 248.001721 148.066300 121.623633 275.221622 146.313428 146.095962 52.957769 150.186075 1.000000 298.150000 476.4178 482.2136 501.5191 1 NOSYM 298.15 40.740 26.247 15.217 82.204 0.889 0.889 22.281 24.058 2.981 2.981 16.456 22.417 138.9192 AuxInfo=1/0/N:1,2,5,3,4/E:(2,3)(4,5)/CRV:1.4,4.1,5.1/rA:7nAs4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4281,.0659,1.0415;.2874,1.7046,1.4015;.7093,-.8615,.2431;-1.1927,-.3968,2.4436;-1.77,.4908,-.1184;.9849,1.8523,.7277;-1.3739,.4687,-1.0156; 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.000 2.000 2.000 2.000 2.000 2.000 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 -11.105 -9.615 -9.374 -8.579 -7.761 -7.314 -6.722 -6.408 -6.232 -6.075 -1.412 0.603 0.648 1.454 1.931 2.062 3.533 3.656 4.403 5.985 A A A A A A A A A A A A A A A A A A A A 0.00000000005242 0.00005849545473 0.00002585706807 1 2 3 4 5 6 7 As O O O O H H 1.7021 -0.7474 -0.9322 -0.9485 -0.7475 0.3368 0.3368 1.0072 1.8926 1.9494 1.9524 1.8926 0.5727 0.5726 1.7185 4.8205 4.9525 4.9657 4.8206 0.0906 0.0906 10.5722 0.0344 0.0303 0.0305 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 As O O O O H H 2.242848 -0.635470 -1.070992 -1.074442 -0.635507 0.086743 0.086821 1.690816 -0.777472 -0.979416 -0.941543 -0.777507 0.392457 0.392664 1.048661 -0.714147 -0.710873 -0.694650 -0.806656 0.412844 0.464821 3.38301793 2.55984258 -9.07282187 10.01567277 1.76020836 4.15853568 9.90689685 6.00660484 -0.91545853 -7.76681320 -30.7358 42.1016 -6.2784 -44.5427 -3.0411 -42.4964 Mar05-2024 05:28:35 Nodes: 1 Procs: 1 Mar05-2024 05:28:35 Nodes: 1 Procs: 1 0 Mar05-2024 05:28:36 Nodes: 1 Procs: 1 Mar05-2024 05:28:36 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar05-2024 05:28:37 Nodes: 1 Procs: 1 Mar05-2024 05:28:37 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 05:28:38 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -1.48601853 -1.55825971 -1.56067332 -1.56166938 -1.56171366 GEOMETRY CONVERGED