ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 23:11:48 Oxygen (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.03 0.48 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Feb29-2024 23:11:48 Nodes: 1 Procs: 1 Feb29-2024 23:11:48 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 23:11:48 Oxygen (TZP, 1s frozen) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.27 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Feb29-2024 23:11:48 Nodes: 1 Procs: 1 Feb29-2024 23:11:48 Nodes: 1 Procs: 1 0 Feb29-2024 23:11:48 Nodes: 1 Procs: 1 Feb29-2024 23:11:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 23:11:51 Oxygen (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.692,2.0875,12.3173;3.9313,5.1953,10.8617;4.3294,8.3262,12.8311;3.5275,5.7374,9.2606;5.5798,4.6551,10.8325;4.2868,1.3609,12.4678;2.0444,2.3828,13.9277;3.7425,6.6047,12.0784;3.5452,9.6432,11.9648;6.0738,8.5094,12.686;3.8747,8.4046,14.5303;2.7803,3.7887,11.3236;1.6287,.9717,11.4642;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 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.W ADF 2019 Feb29-2024 23:11:49 1 1 Tungsten TZP 4d t21.O ADF 2019 Feb29-2024 23:11:48 1 1 Oxygen TZP 1s 1 1 -4.34094845 0.01857514 0.00100000 F 0.00668625 0.00066667 F 0.01857514 0.00668625 0.04753840 0.01000000 F 0.01594342 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.6906,2.0728,12.3085;3.9239,5.1974,10.8819;4.3305,8.3397,12.8203;3.5234,5.7316,9.2725;5.5792,4.6635,10.8478;4.2806,1.3231,12.4459;2.052,2.3353,13.9327;3.742,6.6187,12.0832;3.5625,9.6678,11.9481;6.0801,8.5241,12.6908;3.8729,8.4435,14.5219;2.7831,3.7834,11.3425;1.6156,.9664,11.45;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 2 2 -4.34144695 0.00456283 0.00100000 F 0.00178075 0.00066667 F 0.00456283 0.00178075 0.03251282 0.01000000 F 0.01211640 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.6921,2.0614,12.3055;3.918,5.2001,10.8939;4.3331,8.3497,12.8137;3.5071,5.7257,9.2847;5.5756,4.6746,10.8515;4.2769,1.2986,12.4335;2.0564,2.3028,13.9344;3.7448,6.6314,12.0836;3.5842,9.6823,11.9312;6.0848,8.5263,12.7038;3.8617,8.4673,14.5109;2.7911,3.7785,11.3621;1.6107,.9686,11.4373;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 3 3 -4.34166428 0.00238615 0.00100000 F 0.00094207 0.00066667 F 0.00238615 0.00094207 0.05021314 0.01000000 F 0.02331405 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.6972,2.0431,12.305;3.9084,5.2056,10.9076;4.3368,8.3662,12.807;3.4734,5.7126,9.2995;5.569,4.6943,10.8472;4.274,1.259,12.4015;2.0794,2.2555,13.9448;3.7488,6.6533,12.0793;3.6344,9.704,11.8944;6.0933,8.5169,12.7481;3.8192,8.5045,14.489;2.8068,3.7721,11.398;1.5958,.9804,11.425;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 4 4 -4.34194456 0.00348763 0.00100000 F 0.00110623 0.00066667 F 0.00348763 0.00110623 0.06641243 0.01000000 F 0.02693685 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.7052,2.0278,12.3093;3.899,5.2119,10.9121;4.3405,8.3794,12.8056;3.4285,5.6983,9.3082;5.5623,4.7155,10.8242;4.2748,1.2256,12.3701;2.109,2.2169,13.9599;3.7522,6.6733,12.0695;3.7006,9.7215,11.8541;6.1008,8.4941,12.8145;3.7568,8.5385,14.4638;2.8255,3.7684,11.4342;1.5815,.996,11.4207;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 5 5 -4.34221465 0.00355398 0.00100000 F 0.00123952 0.00066667 F 0.00355398 0.00123952 0.10724959 0.01000000 F 0.03597836 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.7185,2.0196,12.3221;3.8935,5.2191,10.8974;4.342,8.385,12.8108;3.3651,5.6809,9.3042;5.5588,4.7405,10.7631;4.2769,1.1942,12.3451;2.1493,2.1955,13.9837;3.7582,6.6889,12.0462;3.7895,9.7347,11.8165;6.1012,8.4556,12.9217;3.6641,8.5612,14.431;2.8543,3.7709,11.4712;1.5652,1.0212,11.4332;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 6 6 -4.34253275 0.00309532 0.00100000 F 0.00081170 0.00066667 F 0.00309532 0.00081170 0.05508319 0.01000000 F 0.01835935 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.7261,2.0168,12.3289;3.8919,5.223,10.8868;4.3421,8.3844,12.8138;3.3291,5.6738,9.3017;5.5589,4.757,10.7228;4.2773,1.1779,12.344;2.163,2.1874,13.9931;3.7584,6.6932,12.0335;3.836,9.7399,11.8028;6.0979,8.4344,12.9768;3.622,8.5734,14.4143;2.8717,3.7744,11.4886;1.5621,1.0317,11.4392;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 7 7 -4.34262619 0.00114102 0.00100000 F 0.00032314 0.00066667 T 0.00114102 0.00032314 0.08357171 0.01000000 F 0.02955422 0.00666667 F Cartesian 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.7387,2.0083,12.336;3.8828,5.2297,10.8804;4.3445,8.3879,12.8157;3.2744,5.6635,9.307;5.5514,4.7837,10.6765;4.28,1.1511,12.328;2.1908,2.1635,14.0067;3.755,6.7051,12.0197;3.9196,9.7479,11.774;6.0915,8.3976,13.0603;3.5555,8.6076,14.3794;2.8952,3.7756,11.5177;1.5572,1.0456,11.4449;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 8 8 CONVERGED -4.34269017 0.00074332 0.00100000 T 0.00026323 0.00066667 T 0.00074332 0.00026323 0.00745498 0.01000000 T 0.00374653 0.00666667 T NOSYM -2 W W W O O O O O O O O O O 183.95093200 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.000000 298.150000 3167.3436 20421.6680 22217.7714 1 NOSYM 298.15 45.568 35.617 33.717 114.903 0.889 0.889 24.214 25.991 2.981 2.981 35.229 41.190 750.43 201.59 1002.15 0.802704 -49.847 -32.742 -16.923 -15.272 -6.037 19.808 91.759 143.188 148.921 150.030 165.674 209.994 245.779 257.232 268.298 273.595 307.243 307.840 308.736 309.455 316.877 331.416 348.117 767.128 823.651 849.090 849.796 852.078 852.152 896.638 938.559 941.229 974.208 W W W O O O O O O O O O O -0.013 0.004 -0.019 0.022 -0.017 0.013 0.000 -0.004 0.012 -0.091 0.388 0.169 -0.033 -0.108 -0.246 -0.011 0.007 0.054 0.002 0.167 -0.028 0.300 -0.293 0.401 -0.174 -0.266 -0.260 -0.004 0.286 0.032 -0.048 0.188 -0.040 -0.033 -0.090 -0.233 -0.018 -0.087 0.087 -0.021 -0.048 -0.007 0.008 -0.049 0.017 0.034 0.108 0.001 -0.250 -0.159 0.085 -0.074 -0.235 -0.250 0.005 -0.000 -0.060 -0.154 -0.390 -0.020 0.353 0.062 -0.106 -0.055 0.086 0.008 0.011 0.333 0.158 -0.134 -0.047 -0.061 -0.015 0.137 0.401 0.074 0.090 -0.283 -0.003 0.042 -0.060 -0.009 -0.066 0.087 -0.005 0.030 -0.026 0.313 -0.032 -0.028 -0.049 -0.343 0.374 0.067 0.172 -0.466 0.365 -0.100 0.073 0.054 -0.011 0.020 -0.120 -0.006 -0.026 0.004 0.125 -0.098 0.048 0.011 0.004 -0.352 0.111 -0.009 -0.127 -0.001 0.152 -0.005 0.115 0.075 0.060 -0.058 -0.176 -0.043 -0.054 0.083 0.008 -0.074 -0.160 0.006 -0.229 -0.249 -0.036 0.061 -0.053 0.205 0.253 0.132 0.267 0.001 -0.243 -0.156 0.061 0.278 -0.063 0.156 0.221 -0.192 -0.425 0.060 -0.042 0.056 -0.065 -0.147 0.097 0.284 0.040 0.007 0.003 -0.058 0.005 -0.013 0.014 -0.010 0.010 -0.089 0.020 0.004 -0.072 -0.029 -0.056 0.056 0.038 -0.155 0.193 -0.025 0.056 -0.002 0.004 -0.007 0.507 -0.035 -0.222 -0.053 -0.248 0.502 -0.396 0.237 -0.231 -0.073 0.023 0.010 -0.025 -0.003 0.100 0.035 0.072 -0.002 -0.085 -0.030 -0.018 0.036 -0.038 0.014 0.053 0.036 -0.053 -0.127 -0.230 0.078 0.251 0.457 0.328 -0.310 0.028 -0.111 0.033 -0.017 -0.024 0.041 -0.011 0.047 0.036 -0.050 0.015 0.038 -0.071 0.020 -0.295 0.078 -0.074 0.441 -0.274 -0.164 -0.014 -0.138 -0.041 -0.065 -0.016 -0.000 0.060 0.149 0.017 0.126 0.002 -0.065 -0.068 -0.049 0.109 -0.029 -0.168 0.189 0.035 0.324 -0.071 0.116 0.164 -0.168 0.090 0.306 0.210 0.039 0.209 0.160 -0.039 -0.080 -0.005 -0.008 -0.253 -0.367 -0.048 -0.399 0.283 -0.062 0.013 -0.039 0.109 -0.051 0.075 -0.066 0.036 -0.039 -0.309 0.048 0.277 0.079 0.015 -0.398 0.112 0.336 -0.103 0.090 0.090 0.004 -0.001 0.002 -0.004 0.187 0.299 0.189 -0.058 -0.405 -0.129 0.090 -0.051 0.053 -0.019 -0.002 -0.011 0.039 -0.304 0.154 -0.052 -0.015 0.023 0.004 0.072 0.050 0.061 -0.063 -0.096 0.029 0.246 0.089 0.086 0.360 0.087 0.066 0.211 -0.110 0.041 -0.201 0.073 -0.062 0.004 0.033 -0.126 -0.001 0.053 0.028 0.236 0.208 -0.301 -0.593 -0.213 0.031 -0.011 -0.012 0.054 -0.178 0.055 0.106 0.068 -0.068 -0.040 -0.042 0.131 0.004 -0.029 -0.078 -0.205 -0.028 0.203 -0.085 -0.162 -0.007 -0.103 -0.339 0.181 -0.072 0.484 -0.167 -0.014 -0.006 0.034 0.000 0.117 0.102 -0.011 -0.051 0.060 -0.145 -0.386 -0.108 -0.073 0.012 0.015 -0.107 0.397 -0.140 0.022 -0.024 0.070 -0.006 0.017 -0.039 -0.041 0.035 -0.042 0.258 0.563 0.008 -0.075 -0.255 0.010 -0.072 -0.191 0.004 -0.070 -0.338 0.071 0.136 -0.108 0.132 0.154 0.284 0.189 -0.044 -0.283 -0.051 0.039 -0.135 0.019 -0.062 -0.034 -0.135 0.016 0.187 -0.129 -0.004 -0.054 -0.044 0.027 0.131 -0.010 -0.016 -0.029 -0.007 0.083 0.141 -0.039 -0.104 -0.374 0.025 -0.057 -0.145 0.204 0.054 0.155 -0.064 0.084 0.075 -0.018 -0.057 -0.126 -0.125 0.002 -0.180 -0.095 -0.058 -0.109 -0.008 0.010 0.340 0.544 -0.040 -0.320 0.282 -0.006 -0.012 -0.016 -0.039 -0.025 -0.054 -0.015 0.016 -0.032 0.047 -0.190 -0.152 0.067 0.269 0.221 0.058 0.097 -0.006 0.026 0.187 -0.027 0.256 -0.413 0.511 0.127 0.233 0.181 -0.043 -0.004 0.091 0.103 -0.031 0.021 0.087 0.097 0.340 -0.034 -0.007 -0.001 0.018 -0.011 -0.017 0.004 -0.101 -0.024 -0.004 -0.040 -0.004 0.072 0.492 0.116 0.128 0.322 -0.016 -0.011 -0.082 0.087 -0.024 0.092 -0.050 -0.179 0.061 -0.273 0.074 0.089 0.157 -0.024 0.284 0.081 0.108 0.278 0.000 -0.301 0.208 0.337 -0.056 0.003 0.067 -0.009 -0.057 0.023 -0.038 -0.041 0.004 -0.004 0.048 0.042 0.127 0.220 0.012 0.041 0.259 0.073 0.157 0.224 -0.135 -0.001 0.323 0.001 0.401 0.137 -0.253 -0.068 -0.203 -0.272 0.033 -0.323 -0.194 -0.101 -0.178 0.047 0.053 -0.073 0.130 -0.054 0.184 -0.201 0.030 0.074 -0.035 -0.003 -0.032 0.002 -0.003 0.043 0.022 -0.057 -0.135 -0.001 0.116 0.387 0.041 -0.193 -0.324 0.186 -0.052 -0.367 -0.036 0.310 -0.020 -0.002 -0.028 -0.098 -0.165 0.015 -0.225 -0.097 -0.048 -0.158 0.040 -0.360 0.129 -0.115 0.026 -0.172 0.269 0.050 -0.024 0.010 0.004 -0.000 -0.002 0.051 0.013 0.003 0.110 -0.051 -0.051 -0.012 0.018 -0.142 0.156 0.111 -0.207 -0.497 -0.038 -0.177 -0.084 -0.031 0.092 -0.376 0.040 0.223 0.079 -0.232 -0.015 -0.247 0.199 -0.190 -0.066 0.020 0.013 -0.265 0.102 0.326 0.039 -0.013 0.016 0.006 0.017 0.005 -0.050 0.009 -0.023 -0.002 -0.008 0.003 -0.010 -0.031 -0.017 0.094 0.046 -0.255 -0.429 -0.005 -0.140 -0.022 0.032 -0.041 0.255 -0.086 -0.307 -0.120 0.150 0.286 0.443 -0.271 0.269 -0.005 -0.006 -0.019 -0.146 0.032 0.246 0.017 0.006 0.014 0.001 0.011 -0.001 -0.022 -0.038 0.050 -0.070 -0.009 0.017 0.005 -0.019 0.085 -0.002 -0.040 -0.210 -0.225 0.026 -0.062 0.068 -0.021 0.013 0.497 0.075 0.031 0.062 0.329 -0.610 -0.340 -0.042 -0.075 0.037 -0.010 -0.010 0.017 -0.052 0.100 -0.005 0.032 0.056 0.001 -0.003 -0.004 0.011 0.002 -0.012 -0.035 0.020 0.014 0.013 0.011 0.044 -0.231 -0.346 -0.560 -0.166 0.271 0.016 0.024 0.002 -0.016 -0.162 0.002 0.053 -0.001 -0.101 0.112 0.027 0.074 -0.023 -0.014 0.030 0.044 0.468 -0.315 -0.150 0.007 0.018 -0.014 0.010 0.013 -0.029 -0.008 -0.043 -0.025 -0.499 0.141 0.177 0.070 -0.106 0.594 0.034 0.061 0.011 -0.080 -0.106 -0.036 0.303 0.046 -0.200 -0.116 0.037 0.125 -0.022 -0.057 0.084 0.061 0.199 -0.029 0.223 -0.081 -0.072 -0.081 0.002 0.122 0.001 0.005 -0.000 -0.038 0.084 0.101 -0.049 -0.134 -0.060 0.342 -0.182 -0.105 -0.092 0.141 -0.305 -0.002 -0.005 0.003 -0.001 -0.019 0.005 0.626 0.123 -0.236 0.043 0.108 0.221 -0.069 0.102 0.060 0.143 0.313 -0.021 0.005 -0.061 -0.087 0.000 0.003 -0.001 0.007 0.131 -0.062 -0.081 -0.103 0.032 0.006 0.019 0.010 0.277 0.190 -0.030 -0.091 -0.022 -0.109 -0.087 -0.032 0.018 -0.032 -0.208 -0.040 -0.056 0.018 -0.057 -0.013 -0.020 -0.035 0.010 -0.018 -0.005 -0.012 -0.028 0.009 0.748 -0.237 0.251 0.040 -0.181 0.218 0.004 0.034 -0.017 0.020 0.063 0.008 0.010 0.031 0.015 -0.004 -0.016 -0.002 -0.014 -0.026 -0.001 0.097 -0.073 0.008 -0.041 -0.001 0.125 -0.059 -0.551 -0.345 0.024 -0.102 0.062 -0.112 -0.015 -0.023 0.049 -0.024 -0.108 -0.247 -0.589 0.261 -0.080 -0.075 -0.053 -0.004 -0.029 0.015 -0.035 0.002 0.065 0.009 0.031 0.014 -0.084 0.068 -0.289 0.263 -0.065 -0.063 -0.094 0.067 -0.006 0.042 -0.001 -0.128 -0.039 -0.512 -0.346 0.029 -0.112 0.072 -0.121 -0.013 -0.023 0.054 -0.025 -0.118 0.215 0.489 -0.232 0.079 0.071 0.054 0.030 0.040 0.092 0.000 0.000 -0.001 -0.000 0.000 -0.000 0.002 -0.001 0.004 -0.004 0.001 0.000 -0.052 0.011 -0.030 0.189 -0.056 -0.636 -0.000 0.001 0.002 0.000 -0.002 0.001 0.001 -0.000 0.000 -0.000 0.000 0.001 -0.007 -0.011 -0.008 -0.481 -0.408 -0.379 -0.002 0.000 0.000 -0.000 0.000 0.000 0.036 0.033 -0.093 0.000 -0.000 0.001 0.001 -0.001 -0.000 0.011 -0.006 0.000 0.002 -0.000 -0.005 -0.006 -0.008 0.009 0.120 -0.452 0.357 -0.183 -0.014 0.005 -0.340 0.094 0.696 0.000 -0.000 -0.000 0.005 0.003 0.003 0.048 -0.011 -0.011 -0.000 -0.001 -0.000 -0.082 0.037 -0.019 0.001 0.000 0.003 0.000 0.000 0.000 -0.337 0.189 0.002 -0.082 0.018 0.207 0.010 0.006 0.006 0.137 -0.383 0.281 0.680 0.002 0.102 0.112 -0.039 -0.167 -0.003 0.007 -0.001 -0.127 -0.090 -0.079 0.087 -0.019 -0.020 -0.001 -0.000 0.001 0.046 -0.019 0.009 0.000 0.001 -0.002 0.007 -0.001 -0.001 -0.613 0.344 0.004 -0.149 0.033 0.374 -0.005 -0.006 -0.006 -0.073 0.202 -0.148 -0.378 -0.002 -0.056 -0.067 0.023 0.103 -0.005 0.016 -0.004 -0.232 -0.164 -0.144 -0.000 -0.001 0.001 -0.083 0.032 -0.050 0.001 0.002 0.001 0.260 -0.182 0.647 0.657 -0.178 -0.070 -0.001 0.002 -0.000 0.002 0.000 -0.007 0.008 -0.026 -0.009 0.002 -0.008 0.004 -0.009 -0.000 -0.001 0.005 -0.002 -0.010 0.021 0.016 -0.000 0.004 0.004 0.002 -0.002 -0.027 0.013 0.017 -0.001 -0.025 0.009 0.026 0.012 0.063 -0.048 0.185 -0.216 0.056 0.035 -0.338 0.194 -0.001 0.118 -0.026 -0.360 0.016 0.114 0.071 0.088 -0.296 0.220 -0.381 -0.008 -0.056 0.164 -0.052 -0.332 -0.042 -0.117 0.055 0.250 0.210 0.185 0.002 0.025 -0.012 -0.005 -0.018 -0.003 0.009 0.024 0.011 0.001 0.003 0.003 -0.006 0.008 0.002 0.344 -0.197 0.001 -0.120 0.027 0.367 0.024 0.183 0.112 0.091 -0.302 0.225 -0.390 -0.007 -0.057 0.168 -0.053 -0.340 0.071 0.189 -0.084 -0.253 -0.212 -0.188 0.001 0.005 -0.002 -0.024 0.001 0.033 -0.001 -0.005 -0.003 -0.190 0.141 -0.518 0.590 -0.157 -0.079 -0.069 0.035 0.002 0.023 -0.008 -0.071 0.028 0.307 0.199 0.020 -0.059 0.048 -0.079 0.002 -0.010 0.035 -0.009 -0.068 -0.129 -0.302 0.133 0.048 0.038 0.037 -49.846967 -32.742290 -16.923398 -15.272096 -6.036957 19.807871 91.758615 143.188374 148.920500 150.029690 165.673998 209.993544 245.779441 257.231582 268.298064 273.594735 307.242869 307.839928 308.735515 309.455180 316.876826 331.415796 348.117329 767.127529 823.651240 849.090268 849.795599 852.077704 852.152415 896.638122 938.558816 941.229410 974.207984 260.944369 475.710261 0.000000 0.000000 0.000000 0.000000 169.125737 42.521181 44.956458 278.541054 78.602857 164.257560 520.362043 858.949953 284.738374 390.113608 268.772706 1.173873 84.557035 48.993759 78.509702 323.848810 311.063237 14628.713159 4345.082416 2226.518982 2201.589843 561.812100 3831.920896 1774.106441 91.337499 9.717434 37.837102 -3.260354 -3.904178 0.000000 0.000000 0.000000 0.000000 3.889866 1.526129 1.678126 10.474770 3.264155 8.645884 32.057469 55.382202 19.148802 26.753272 20.698794 0.090578 6.543565 3.800289 6.235796 26.902558 27.142660 2812.883612 897.055772 473.869040 468.952614 119.990914 818.487186 398.726355 21.487638 2.292584 9.239482 -49.847 -32.742 -16.923 -15.272 -6.037 -33.187 -23.128 25.830 13.053 -7.943 -0.025 -0.051 0.041 -0.033 -0.018 0.048 -0.024 -0.010 -0.007 0.005 -0.016 -0.032 -0.007 0.053 -0.002 3.094 4.060 1.751 3.886 0.358 -0.00079434 -0.00092666 0.00117566 0.00059900 -0.00006232 19.058365 45.776746 46.561296 92.891714 26.101930 1.000000 298.150000 3167.3436 20421.6680 22217.7714 1 NOSYM 298.15 45.568 35.617 39.843 121.029 0.889 0.889 24.807 26.584 2.981 2.981 37.213 43.175 711.5140000000004 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nWWWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.7387,2.0083,12.336;3.8828,5.2297,10.8804;4.3445,8.3879,12.8157;3.2744,5.6635,9.307;5.5514,4.7837,10.6765;4.28,1.1511,12.328;2.1908,2.1635,14.0067;3.755,6.7051,12.0197;3.9196,9.7479,11.774;6.0915,8.3976,13.0603;3.5555,8.6076,14.3794;2.8952,3.7756,11.5177;1.5572,1.0456,11.4449;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 -7.563 -7.431 -7.392 -7.128 -6.699 -6.683 -6.679 -6.672 -6.315 -6.312 -2.647 -2.366 -1.691 -1.472 -1.284 -1.244 -1.008 -0.857 -0.447 -0.149 A A A A A A A A A A A A A A A A A A A A 0.00000000016320 0.00013288866323 0.00013867462608 1 2 3 4 5 6 7 8 9 10 11 12 13 74 74 74 8 8 8 8 8 8 8 8 8 8 2.738658 2.008339 12.335969 3.882787 5.229715 10.880357 4.344543 8.387929 12.815712 3.274368 5.663490 9.306974 5.551378 4.783721 10.676547 4.279981 1.151130 12.327953 2.190760 2.163479 14.006708 3.754972 6.705075 12.019720 3.919598 9.747918 11.774007 6.091545 8.397645 13.060335 3.555537 8.607650 14.379401 2.895216 3.775645 11.517671 1.557184 1.045634 11.444863 1 3 -3 2.738658 2.008339 12.335969 Rho 0.4361417E+07 3,-3 2 3 -3 3.882787 5.229715 10.880357 Rho 0.4361416E+07 3,-3 3 3 -3 4.344543 8.387929 12.815712 Rho 0.4361417E+07 3,-3 4 3 -3 3.274368 5.663490 9.306974 Rho 0.3193201E+03 3,-3 5 3 -3 5.551378 4.783721 10.676547 Rho 0.3193311E+03 3,-3 6 3 -3 4.279981 1.151130 12.327953 Rho 0.3192274E+03 3,-3 7 3 -3 2.190760 2.163479 14.006708 Rho 0.3192232E+03 3,-3 8 3 -3 3.754972 6.705075 12.019720 Rho 0.3187381E+03 3,-3 9 3 -3 3.919598 9.747918 11.774007 Rho 0.3192231E+03 3,-3 10 3 -3 6.091545 8.397645 13.060335 Rho 0.3192258E+03 3,-3 11 3 -3 3.555537 8.607650 14.379401 Rho 0.3192243E+03 3,-3 12 3 -3 2.895216 3.775645 11.517671 Rho 0.3187468E+03 3,-3 13 3 -3 1.557184 1.045634 11.444863 Rho 0.3192213E+03 3,-3 14 3 -1 2.442408 2.089222 13.239556 Rho 0.2268524E+00 |GRAD(Rho)| 0.1694774E-13 GRAD(Rho)x -0.1483847E-13 GRAD(Rho)y 0.7756199E-14 GRAD(Rho)z 0.2624311E-14 Laplacian 0.8260564E+00 (-1/4)Del**2(Rho)) -0.2065141E+00 Diamond 0.2729702E+01 Metallicity 0.7038971E+01 Ellipticity 0.1292023E-01 Gb(Abramov) 0.3799505E+00 Vb(Abramov) -0.5533869E+00 Hb(Abramov) -0.1734364E+00 Ex_ueg -0.1021824E+00 Ec_ueg -0.1353499E-01 Delta_ex -0.9834937E-01 Delta_ec 0.1854832E-01 Delta_et -0.2563132E+00 Pxc 0.7549500E+01 Qxc -0.5302333E+01 3,-1 15 3 -1 3.555007 5.464427 10.026666 Rho 0.2414289E+00 |GRAD(Rho)| 0.4410422E-14 GRAD(Rho)x 0.1254368E-14 GRAD(Rho)y -0.9362357E-15 GRAD(Rho)z 0.4123329E-14 Laplacian 0.8641623E+00 (-1/4)Del**2(Rho)) -0.2160406E+00 Diamond 0.3086260E+01 Metallicity 0.7464486E+01 Ellipticity 0.1107006E-01 Gb(Abramov) 0.4127990E+00 Vb(Abramov) -0.6095575E+00 Hb(Abramov) -0.1967585E+00 Ex_ueg -0.1110292E+00 Ec_ueg -0.1453794E-01 Delta_ex -0.1046129E+00 Delta_ec 0.1913236E-01 Delta_et -0.2654065E+00 Pxc 0.7637204E+01 Qxc -0.5467854E+01 3,-1 16 3 -1 3.824404 6.022799 11.484469 Rho 0.1650008E+00 |GRAD(Rho)| 0.2668555E-15 GRAD(Rho)x 0.7546047E-16 GRAD(Rho)y -0.4206704E-16 GRAD(Rho)z 0.2524836E-15 Laplacian 0.7014287E+00 (-1/4)Del**2(Rho)) -0.1753572E+00 Diamond 0.1591385E+01 Metallicity 0.4876481E+01 Ellipticity 0.6206888E-02 Gb(Abramov) 0.2594258E+00 Vb(Abramov) -0.3434944E+00 Hb(Abramov) -0.8406860E-01 Ex_ueg -0.6683951E-01 Ec_ueg -0.9410600E-02 Delta_ex -0.7710239E-01 Delta_ec 0.1733598E-01 Delta_et -0.2335669E+00 Pxc 0.7102577E+01 Qxc -0.4447536E+01 3,-1 17 3 -1 4.039564 7.495397 12.388451 Rho 0.1309366E+00 |GRAD(Rho)| 0.1083904E-14 GRAD(Rho)x 0.3372072E-15 GRAD(Rho)y 0.9479315E-15 GRAD(Rho)z 0.4031945E-15 Laplacian 0.5811538E+00 (-1/4)Del**2(Rho)) -0.1452885E+00 Diamond 0.1010585E+01 Metallicity 0.4003350E+01 Ellipticity 0.1206067E-01 Gb(Abramov) 0.1937991E+00 Vb(Abramov) -0.2423097E+00 Hb(Abramov) -0.4851061E-01 Ex_ueg -0.4910582E-01 Ec_ueg -0.7234590E-02 Delta_ex -0.6050095E-01 Delta_ec 0.1546139E-01 Delta_et -0.2020711E+00 Pxc 0.6787643E+01 Qxc -0.3913033E+01 3,-1 18 3 -1 3.365006 4.446720 11.222312 Rho 0.1647652E+00 |GRAD(Rho)| 0.1439650E-14 GRAD(Rho)x 0.8330738E-15 GRAD(Rho)y 0.1149769E-14 GRAD(Rho)z -0.2379282E-15 Laplacian 0.6974028E+00 (-1/4)Del**2(Rho)) -0.1743507E+00 Diamond 0.1576655E+01 Metallicity 0.4892963E+01 Ellipticity 0.1324684E-01 Gb(Abramov) 0.2584157E+00 Vb(Abramov) -0.3424808E+00 Hb(Abramov) -0.8406503E-01 Ex_ueg -0.6671227E-01 Ec_ueg -0.9395304E-02 Delta_ex -0.7660725E-01 Delta_ec 0.1719754E-01 Delta_et -0.2315419E+00 Pxc 0.7100597E+01 Qxc -0.4454546E+01 3,-1 19 3 -1 4.787263 4.988376 10.767624 Rho 0.2429132E+00 |GRAD(Rho)| 0.7580483E-15 GRAD(Rho)x 0.6552918E-15 GRAD(Rho)y -0.3765705E-15 GRAD(Rho)z 0.5851981E-16 Laplacian 0.8743901E+00 (-1/4)Del**2(Rho)) -0.2185975E+00 Diamond 0.3153512E+01 Metallicity 0.7452918E+01 Ellipticity 0.1000397E-01 Gb(Abramov) 0.4172633E+00 Vb(Abramov) -0.6159290E+00 Hb(Abramov) -0.1986657E+00 Ex_ueg -0.1119403E+00 Ec_ueg -0.1464072E-01 Delta_ex -0.1060605E+00 Delta_ec 0.1939466E-01 Delta_et -0.2694176E+00 Pxc 0.7645817E+01 Qxc -0.5468545E+01 3,-1 20 3 -1 2.100295 1.485561 11.856120 Rho 0.2266985E+00 |GRAD(Rho)| 0.2855746E-12 GRAD(Rho)x 0.1902168E-12 GRAD(Rho)y 0.1614849E-12 GRAD(Rho)z 0.1388995E-12 Laplacian 0.8249282E+00 (-1/4)Del**2(Rho)) -0.2062320E+00 Diamond 0.2722467E+01 Metallicity 0.7040629E+01 Ellipticity 0.1321447E-01 Gb(Abramov) 0.3794886E+00 Vb(Abramov) -0.5527451E+00 Hb(Abramov) -0.1732565E+00 Ex_ueg -0.1020900E+00 Ec_ueg -0.1352447E-01 Delta_ex -0.9819039E-01 Delta_ec 0.1851347E-01 Delta_et -0.2557692E+00 Pxc 0.7548542E+01 Qxc -0.5303726E+01 3,-1 21 3 -1 3.919414 8.509435 13.661490 Rho 0.2268054E+00 |GRAD(Rho)| 0.9163328E-15 GRAD(Rho)x 0.7519484E-15 GRAD(Rho)y 0.1006682E-15 GRAD(Rho)z -0.5139118E-15 Laplacian 0.8254492E+00 (-1/4)Del**2(Rho)) -0.2063623E+00 Diamond 0.2725776E+01 Metallicity 0.7041716E+01 Ellipticity 0.1339748E-01 Gb(Abramov) 0.3797656E+00 Vb(Abramov) -0.5531690E+00 Hb(Abramov) -0.1734033E+00 Ex_ueg -0.1021542E+00 Ec_ueg -0.1353178E-01 Delta_ex -0.9826468E-01 Delta_ec 0.1852310E-01 Delta_et -0.2559099E+00 Pxc 0.7549207E+01 Qxc -0.5304982E+01 3,-1 22 3 -1 5.289024 8.395920 12.949164 Rho 0.2274270E+00 |GRAD(Rho)| 0.4500156E-08 GRAD(Rho)x 0.4455690E-08 GRAD(Rho)y 0.3849896E-10 GRAD(Rho)z 0.6298781E-09 Laplacian 0.8293447E+00 (-1/4)Del**2(Rho)) -0.2073362E+00 Diamond 0.2750876E+01 Metallicity 0.7040682E+01 Ellipticity 0.1256059E-01 Gb(Abramov) 0.3815221E+00 Vb(Abramov) -0.5557081E+00 Hb(Abramov) -0.1741860E+00 Ex_ueg -0.1025277E+00 Ec_ueg -0.1357431E-01 Delta_ex -0.9881690E-01 Delta_ec 0.1862850E-01 Delta_et -0.2575350E+00 Pxc 0.7553067E+01 Qxc -0.5304608E+01 3,-1 23 3 -1 3.570811 1.542444 12.332969 Rho 0.2276269E+00 |GRAD(Rho)| 0.8969351E-15 GRAD(Rho)x 0.6731811E-15 GRAD(Rho)y -0.1976501E-15 GRAD(Rho)z 0.5587972E-15 Laplacian 0.8305324E+00 (-1/4)Del**2(Rho)) -0.2076331E+00 Diamond 0.2758531E+01 Metallicity 0.7040916E+01 Ellipticity 0.1258758E-01 Gb(Abramov) 0.3820766E+00 Vb(Abramov) -0.5565202E+00 Hb(Abramov) -0.1744435E+00 Ex_ueg -0.1026478E+00 Ec_ueg -0.1358799E-01 Delta_ex -0.9898557E-01 Delta_ec 0.1865862E-01 Delta_et -0.2579960E+00 Pxc 0.7554306E+01 Qxc -0.5305086E+01 3,-1 24 3 -1 2.832688 2.944337 11.902136 Rho 0.1307811E+00 |GRAD(Rho)| 0.1347637E-11 GRAD(Rho)x -0.1347602E-12 GRAD(Rho)y -0.1216626E-11 GRAD(Rho)z 0.5637252E-12 Laplacian 0.5783862E+00 (-1/4)Del**2(Rho)) -0.1445965E+00 Diamond 0.1003348E+01 Metallicity 0.4014548E+01 Ellipticity 0.7525467E-02 Gb(Abramov) 0.1931460E+00 Vb(Abramov) -0.2416954E+00 Hb(Abramov) -0.4854944E-01 Ex_ueg -0.4902807E-01 Ec_ueg -0.7224825E-02 Delta_ex -0.6018379E-01 Delta_ec 0.1537101E-01 Delta_et -0.2008114E+00 Pxc 0.6786057E+01 Qxc -0.3915410E+01 3,-1 25 3 -1 4.115943 9.125135 12.254478 Rho 0.2269136E+00 |GRAD(Rho)| 0.2039961E-14 GRAD(Rho)x 0.6381885E-15 GRAD(Rho)y -0.1643867E-14 GRAD(Rho)z 0.1025601E-14 Laplacian 0.8268781E+00 (-1/4)Del**2(Rho)) -0.2067195E+00 Diamond 0.2733662E+01 Metallicity 0.7035138E+01 Ellipticity 0.1268213E-01 Gb(Abramov) 0.3801964E+00 Vb(Abramov) -0.5536733E+00 Hb(Abramov) -0.1734769E+00 Ex_ueg -0.1022192E+00 Ec_ueg -0.1353918E-01 Delta_ex -0.9845614E-01 Delta_ec 0.1856899E-01 Delta_et -0.2566173E+00 Pxc 0.7549880E+01 Qxc -0.5302181E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 23 14 24 20 15 19 16 18 17 25 22 21 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 13 4 5 8 12 8 9 10 11 1.763675 1.765115 1.953840 1.765433 1.741800 1.739151 1.868468 1.869702 1.952740 1.765020 1.764072 1.765200 1.763760 1.765202 1.954029 1.765518 1.741842 1.739195 1.868654 1.869894 1.952872 1.765100 1.764152 1.765290 23 23 23 22 21 21 22 23 23 22 23 23 1 2 3 4 5 6 7 8 9 10 11 12 13 W W W O O O O O O O O O O 2.2504 2.4549 2.2492 -0.8048 -0.8010 -0.8757 -0.8761 -1.0461 -0.8775 -0.8763 -0.8744 -1.0456 -0.8772 2.1028 2.0721 2.1028 1.9682 1.9692 1.9570 1.9566 1.9300 1.9565 1.9568 1.9568 1.9309 1.9565 6.1820 6.1177 6.1827 4.8006 4.7954 4.8862 4.8872 5.0871 4.8887 4.8871 4.8853 5.0853 4.8884 3.4392 3.3290 3.4397 0.0360 0.0364 0.0325 0.0323 0.0290 0.0323 0.0324 0.0323 0.0294 0.0323 14.0256 14.0264 14.0256 0.0000 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 8 9 10 11 12 13 W W W O O O O O O O O O O 2.360870 2.434675 2.361312 -0.835425 -0.831607 -0.919316 -0.921578 -0.982952 -0.922200 -0.920368 -0.920036 -0.980778 -0.922595 1.916737 1.953335 1.915585 -0.718979 -0.710533 -0.811075 -0.815526 -0.735393 -0.815709 -0.812598 -0.813027 -0.737413 -0.815405 2.025800 2.127264 2.140312 -0.754849 -0.748946 -0.837697 -0.840650 -0.836251 -0.870622 -0.871095 -0.863207 -0.841591 -0.828468 -36.52688102 -49.84567498 -119.23658215 134.29879699 584.66765678 -243.80712370 -504.04352801 329.08149637 -697.97000316 -913.74915315 -87.4193 107.6885 -32.4151 -99.2196 -6.8051 -118.1706 Feb29-2024 23:11:48 Nodes: 1 Procs: 1 Feb29-2024 23:11:48 Nodes: 1 Procs: 1 0 Feb29-2024 23:11:48 Nodes: 1 Procs: 1 Feb29-2024 23:11:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb29-2024 23:11:51 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -4.34094845 -4.34144695 -4.34166428 -4.34194456 -4.34221465 -4.34253275 -4.34262619 -4.34269017 GEOMETRY CONVERGED