ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb10-2023 06:45:52 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.3826,.2323,.957;.5557,1.5178,1.5293;.6696,-1.0011,.272;-1.2714,-.4296,2.2347;-1.4435,.794,-.2345;.7333,2.1291,.8107;-1.6442,.0816,-.8458; 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.P ADF 2019 Feb10-2023 06:45:50 1 1 Phosphorus TZP 1s t21.O ADF 2019 Feb10-2023 06:45:51 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb10-2023 06:45:49 1 1 Hydrogen TZP 1 1 -1.65225362 0.23648150 0.00100000 F 0.08697594 0.00066667 F 0.23648150 0.08697594 0.11666111 0.01000000 F 0.07265943 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.3796,.1211,.9952;.4513,1.4593,1.4892;.6149,-.9291,.2704;-1.2169,-.3634,2.2236;-1.354,.8318,-.1375;.6288,2.0457,.7158;-1.5275,.1585,-.8332; 2 2 -1.70794477 0.10487652 0.00100000 F 0.04264385 0.00066667 F 0.10487652 0.04264385 0.12651858 0.01000000 F 0.05311283 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.3815,.0951,1.0097;.394,1.4539,1.4899;.4989,-.8025,.315;-1.1232,-.3518,2.1655;-1.3592,.7987,-.1131;.6663,1.9722,.7048;-1.4783,.1584,-.8483; 3 3 -1.70596311 0.13087191 0.00100000 F 0.06247559 0.00066667 F 0.13087191 0.06247559 0.03997986 0.01000000 F 0.01762808 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.3836,.1013,1.0087;.392,1.4701,1.4909;.5389,-.8318,.2873;-1.1524,-.3579,2.2034;-1.3741,.7998,-.1185;.6818,1.9794,.7069;-1.4857,.1632,-.8552; 4 4 -1.71777071 0.02812690 0.00100000 F 0.01374906 0.00066667 F 0.02812690 0.01374906 0.04272734 0.01000000 F 0.01551182 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.3852,.1146,.9997;.3881,1.4867,1.4985;.5617,-.8353,.283;-1.1614,-.3622,2.2072;-1.4078,.7883,-.1237;.7245,1.9781,.7215;-1.5029,.1539,-.8629; 5 5 -1.71885077 0.01019171 0.00100000 F 0.00339618 0.00066667 F 0.01019171 0.00339618 0.03244049 0.01000000 F 0.01261535 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.3907,.1153,1.0025;.3687,1.4993,1.4946;.5642,-.8153,.2773;-1.1599,-.3659,2.2144;-1.4285,.7767,-.1167;.757,1.9573,.7217;-1.4937,.1566,-.8702; 6 6 -1.71911979 0.00428428 0.00100000 F 0.00206201 0.00066667 F 0.00428428 0.00206201 0.05809831 0.01000000 F 0.02218408 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.3989,.1212,1.0016;.3387,1.5198,1.4907;.5674,-.7835,.2667;-1.1512,-.3614,2.2196;-1.4707,.7505,-.1081;.8151,1.9222,.7364;-1.4835,.1552,-.8833; 7 7 -1.71945498 0.00376591 0.00100000 F 0.00132657 0.00066667 F 0.00376591 0.00132657 0.09004798 0.01000000 F 0.03905718 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4166,.1332,1.0032;.2898,1.5586,1.4656;.5685,-.7341,.2491;-1.1341,-.3582,2.2374;-1.5445,.696,-.0894;.9051,1.8585,.7656;-1.4513,.17,-.9081; 8 8 -1.71971670 0.00527981 0.00100000 F 0.00179511 0.00066667 F 0.00527981 0.00179511 0.01944229 0.01000000 F 0.00990026 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4205,.1352,1.0038;.2791,1.567,1.4562;.5687,-.725,.2462;-1.1298,-.3563,2.2424;-1.5639,.6786,-.082;.9216,1.8429,.7711;-1.4381,.1816,-.9143; 9 9 -1.71976245 0.00451566 0.00100000 F 0.00166134 0.00066667 F 0.00451566 0.00166134 0.12009793 0.01000000 F 0.05571846 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4393,.1358,1.0082;.2271,1.6038,1.3905;.5753,-.6943,.2472;-1.1082,-.3424,2.2734;-1.6569,.5585,-.0448;.981,1.7661,.7884;-1.3618,.2966,-.9394; 10 10 -1.72004321 0.00228937 0.00100000 F 0.00127717 0.00066667 F 0.00228937 0.00127717 0.23399304 0.01000000 F 0.08143841 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4462,.1172,1.004;.1623,1.6388,1.2641;.6228,-.69,.29;-1.1,-.3109,2.2937;-1.7195,.3549,-.032;1.0309,1.6834,.8179;-1.3333,.5306,-.9142; 11 11 -1.71976583 0.00774723 0.00100000 F 0.00372114 0.00066667 F 0.00774723 0.00372114 0.16883135 0.01000000 F 0.06136643 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4412,.1172,1.0192;.2002,1.6088,1.3514;.5907,-.7217,.2894;-1.0984,-.3589,2.2929;-1.6625,.5237,-.0332;.9577,1.7539,.7497;-1.3294,.401,-.9459; 12 12 -1.72011348 0.00648626 0.00100000 F 0.00263863 0.00066667 F 0.00648626 0.00263863 0.01735238 0.01000000 F 0.00850036 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4395,.121,1.0165;.2137,1.6061,1.3631;.589,-.7114,.2774;-1.1094,-.347,2.2849;-1.6697,.5064,-.0315;.9658,1.7576,.7559;-1.3329,.3913,-.9428; 13 13 -1.72031808 0.00180236 0.00100000 F 0.00097752 0.00066667 F 0.00180236 0.00097752 0.05323417 0.01000000 F 0.01610641 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4413,.1136,1.0177;.2055,1.6061,1.3474;.5985,-.7148,.2896;-1.1087,-.3406,2.2923;-1.6796,.4681,-.0299;.9645,1.7469,.7466;-1.3219,.4446,-.9403; 14 14 -1.72040505 0.00123381 0.00100000 F 0.00059362 0.00066667 T 0.00123381 0.00059362 0.03778510 0.01000000 F 0.01169744 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4395,.1062,1.0211;.2057,1.6021,1.3431;.603,-.7267,.3025;-1.1123,-.3407,2.2952;-1.6776,.4499,-.0289;.9511,1.7507,.7272;-1.3134,.4824,-.9368; 15 15 -1.72045007 0.00102602 0.00100000 F 0.00047084 0.00066667 T 0.00102602 0.00047084 0.02402498 0.01000000 F 0.01073960 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4372,.0996,1.0245;.217,1.5908,1.354;.6019,-.7406,.3107;-1.1163,-.3412,2.2973;-1.6692,.4515,-.0297;.9271,1.7666,.7042;-1.3063,.4972,-.9373; 16 16 -1.72046881 0.00082720 0.00100000 T 0.00035068 0.00066667 T 0.00082720 0.00035068 0.02949313 0.01000000 F 0.01046378 0.00666667 F Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4365,.1019,1.0248;.2268,1.5852,1.3683;.5934,-.7432,.3034;-1.1158,-.3437,2.296;-1.6621,.4764,-.0304;.9176,1.7797,.7031;-1.3064,.4677,-.9418; 17 17 -1.72047365 0.00048421 0.00100000 T 0.00017278 0.00066667 T 0.00048421 0.00017278 0.01068588 0.01000000 F 0.00321690 0.00666667 T Cartesian 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/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; 18 18 CONVERGED -1.72047501 0.00026720 0.00100000 T 0.00010247 0.00066667 T 0.00026720 0.00010247 0.00314130 0.01000000 T 0.00110780 0.00666667 T NOSYM -1 P O O O O H H 30.97376100 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 119.14 42.39 170.44 0.959923 147.073 265.429 317.827 362.635 412.438 450.724 459.937 730.969 752.909 996.297 1023.283 1036.311 1222.926 3651.006 3654.838 P O O O O H H -0.002 -0.001 -0.002 0.013 0.016 -0.079 0.046 0.024 0.036 -0.038 -0.023 -0.029 -0.050 -0.039 0.051 0.468 -0.361 0.287 0.034 0.734 0.089 -0.013 0.009 0.009 0.026 -0.007 0.004 0.002 0.069 -0.046 -0.020 0.011 0.009 -0.009 -0.024 -0.006 0.492 -0.381 0.381 -0.093 -0.669 -0.045 -0.000 -0.030 0.023 -0.261 0.158 -0.268 -0.015 -0.166 0.167 0.140 -0.271 0.015 0.116 0.389 0.028 0.336 -0.311 0.221 -0.009 -0.510 -0.027 -0.007 -0.005 -0.008 0.149 -0.056 -0.101 0.169 0.097 0.126 -0.146 -0.082 -0.110 -0.111 0.075 0.137 -0.339 0.067 -0.574 -0.424 -0.452 0.009 -0.091 -0.018 0.138 0.101 -0.035 -0.162 -0.061 0.210 -0.082 -0.029 -0.129 0.137 0.141 -0.008 -0.129 -0.207 -0.263 -0.551 0.593 0.192 0.051 0.133 -0.320 0.063 -0.348 -0.116 -0.134 0.221 0.104 -0.366 -0.307 0.411 0.103 0.189 0.214 0.260 -0.226 -0.033 0.027 0.018 0.120 0.198 0.228 0.128 0.167 0.033 0.336 -0.081 -0.283 -0.169 -0.218 -0.350 -0.196 -0.254 0.154 -0.222 0.224 -0.018 0.346 -0.140 0.100 -0.291 0.209 -0.064 0.272 -0.104 -0.227 -0.528 -0.114 -0.159 0.112 0.124 0.106 0.041 -0.179 0.407 -0.134 0.352 -0.172 -0.228 0.051 0.112 -0.060 0.251 0.374 0.211 0.279 -0.224 -0.477 -0.129 -0.019 -0.019 -0.023 -0.033 -0.019 -0.014 -0.439 0.112 -0.365 -0.110 -0.158 0.089 -0.052 0.078 -0.219 0.012 0.008 0.009 -0.022 0.027 0.044 -0.009 -0.006 -0.008 0.006 0.003 0.006 0.051 -0.010 -0.023 -0.153 -0.611 -0.301 -0.637 0.152 -0.277 -0.003 0.024 -0.016 0.022 -0.033 -0.052 0.010 0.004 -0.017 -0.059 -0.053 0.121 0.059 -0.010 -0.023 0.168 0.612 0.309 -0.615 0.134 -0.273 0.075 -0.202 0.060 0.029 0.008 -0.037 -0.294 0.260 0.190 0.121 0.082 -0.228 0.023 0.005 -0.042 0.149 0.495 0.259 -0.529 0.103 -0.239 0.224 -0.028 -0.279 -0.021 0.021 0.043 -0.215 0.165 0.159 -0.174 -0.101 0.316 -0.046 0.006 0.025 -0.130 -0.485 -0.252 0.503 -0.107 0.216 -0.000 -0.000 -0.000 -0.036 -0.011 0.034 0.000 0.000 0.000 0.000 0.000 -0.000 0.012 0.001 -0.033 0.584 0.175 -0.549 -0.199 -0.006 0.532 0.001 0.000 -0.001 0.025 0.008 -0.023 0.000 -0.001 0.000 -0.000 -0.000 0.001 0.017 0.001 -0.048 -0.404 -0.122 0.380 -0.287 -0.009 0.769 147.072660 265.428912 317.827307 362.634584 412.437560 450.723952 459.937098 730.969094 752.909133 996.296998 1023.283051 1036.311466 1222.926393 3651.006053 3654.837648 1647.744753 3039.420514 255.165864 723.962433 270.818372 571.877173 686.985574 912.929316 2541.980562 586.338191 797.302719 665.160474 1939.837233 50.101984 170.026154 60.743520 202.216732 20.327869 65.805671 27.997187 64.608770 79.199808 167.268529 479.725562 146.424947 204.501782 172.780532 594.625705 45.850656 155.762135 1.000000 298.150000 394.7825 397.3173 416.8569 1 NOSYM 298.15 39.626 25.684 10.065 75.375 0.889 0.889 24.011 25.789 2.981 2.981 13.738 19.700 94.97136099999999 AuxInfo=1/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1,5.4/rA:7nP4OO1O1OHH/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; 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -10.896 -9.840 -9.551 -8.597 -8.095 -7.564 -7.147 -6.340 -6.227 -5.979 -0.379 0.965 1.617 1.979 2.644 3.452 4.016 4.151 4.596 6.208 A A A A A A A A A A A A A A A A A A A A 0.00000000004769 0.00005647688661 0.00003551669537 1 2 3 4 5 6 7 P O O O O H H 1.7311 -0.7614 -0.9304 -0.9470 -0.7610 0.3343 0.3344 2.7067 1.8642 1.8950 1.9013 1.8640 0.5714 0.5714 7.7418 4.8563 4.9983 5.0090 4.8561 0.0943 0.0942 0.8203 0.0409 0.0370 0.0367 0.0409 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 P O O O O H H 1.972410 -0.580614 -1.007258 -1.007297 -0.580503 0.101503 0.101758 1.599281 -0.745479 -0.974482 -0.940147 -0.745255 0.402894 0.403189 1.372525 -0.734166 -0.839668 -0.821881 -0.841631 0.402909 0.461912 3.29839349 2.81633368 -9.17565307 10.14907603 1.81458192 3.68804693 9.42519801 6.11239953 -0.67021633 -7.92698146 -37.0262 35.5690 6.7147 -48.8822 -3.1918 -46.8165 Feb10-2023 06:45:49 Nodes: 1 Procs: 1 Feb10-2023 06:45:49 Nodes: 1 Procs: 1 0 Feb10-2023 06:45:49 Nodes: 1 Procs: 1 Feb10-2023 06:45:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb10-2023 06:45:50 Nodes: 1 Procs: 1 Feb10-2023 06:45:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb10-2023 06:45:52 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -1.65225362 -1.70794477 -1.70596311 -1.71777071 -1.71885077 -1.71911979 -1.71945498 -1.71971670 -1.71976245 -1.72004321 -1.71976583 -1.72011348 -1.72031808 -1.72040505 -1.72045007 -1.72046881 -1.72047365 -1.72047501 GEOMETRY CONVERGED