ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:35:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.04 1.64 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr15-2024 10:35:04 Nodes: 1 Procs: 1 Apr15-2024 10:35:05 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:35:07 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.04 1.43 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr15-2024 10:35:04 Nodes: 1 Procs: 1 Apr15-2024 10:35:05 Nodes: 1 Procs: 1 0 Apr15-2024 10:35:07 Nodes: 1 Procs: 1 Apr15-2024 10:35:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:35:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 1.42 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 Apr15-2024 10:35:04 Nodes: 1 Procs: 1 Apr15-2024 10:35:05 Nodes: 1 Procs: 1 0 Apr15-2024 10:35:07 Nodes: 1 Procs: 1 Apr15-2024 10:35:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 10:35:10 Nodes: 1 Procs: 1 Apr15-2024 10:35:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:35:12 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.52 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 Apr15-2024 10:35:04 Nodes: 1 Procs: 1 Apr15-2024 10:35:05 Nodes: 1 Procs: 1 0 Apr15-2024 10:35:07 Nodes: 1 Procs: 1 Apr15-2024 10:35:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 10:35:10 Nodes: 1 Procs: 1 Apr15-2024 10:35:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 10:35:12 Nodes: 1 Procs: 1 Apr15-2024 10:35:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 10:35:13 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1161,1.1965,.0155;-2.4296,-1.1982,1.2147;-2.6078,1.391,.2359;1.5765,.3007,-.0385;2.2031,.7941,-1.6056;-1.5765,-.3007,-.0385;2.6078,-1.391,.2359;-2.2031,-.7941,-1.6056;.1161,-1.1965,.0155;2.4296,1.1982,1.2147;1.9504,-2.1156,.1789;-1.9504,2.1156,.1789;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 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.O ADF 2019 Apr15-2024 10:35:12 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr15-2024 10:35:08 1 1 Tantalum TZP 4d t21.W ADF 2019 Apr15-2024 10:35:11 1 1 Tungsten TZP 4d t21.H ADF 2019 Apr15-2024 10:35:05 1 1 Hydrogen TZP 1 1 -3.71894280 0.10770157 0.00100000 F 0.04015318 0.00066667 F 0.10770157 0.04015318 0.06392285 0.01000000 F 0.02520067 0.00666667 F Cartesian 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1553,1.2145,.0108;-2.4507,-1.1813,1.2244;-2.6295,1.389,.2366;1.5811,.2924,-.04;2.2352,.813,-1.6695;-1.5798,-.2917,-.0421;2.6413,-1.4269,.245;-2.2223,-.783,-1.6178;.083,-1.2109,.0132;2.4604,1.2395,1.2646;1.9973,-2.1576,.1857;-1.9608,2.1029,.1909;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 2 2 -3.73414125 0.03448092 0.00100000 F 0.01093685 0.00066667 F 0.03448092 0.01093685 0.01997123 0.01000000 F 0.00831191 0.00666667 F Cartesian 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1664,1.2174,.0074;-2.4483,-1.1677,1.2286;-2.6472,1.3878,.2366;1.5893,.2897,-.0409;2.2408,.8118,-1.6709;-1.575,-.2837,-.0427;2.6582,-1.4396,.2476;-2.224,-.7723,-1.618;.0743,-1.2146,.0102;2.4586,1.2432,1.2669;2.0172,-2.1735,.1845;-1.9775,2.1016,.1925;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 3 3 -3.73533441 0.02279477 0.00100000 F 0.00736301 0.00066667 F 0.02279477 0.00736301 0.02582913 0.01000000 F 0.01171576 0.00666667 F Cartesian 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1844,1.2138,.0044;-2.4406,-1.1479,1.2403;-2.669,1.3913,.2364;1.6011,.284,-.0404;2.2465,.8126,-1.6623;-1.5656,-.2749,-.0416;2.6815,-1.4551,.2494;-2.2262,-.7577,-1.6165;.0664,-1.2268,.0044;2.4494,1.2435,1.2673;2.0431,-2.1902,.1759;-2.0021,2.1073,.1845;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 4 4 -3.73621808 0.00683800 0.00100000 F 0.00271521 0.00066667 F 0.00683800 0.00271521 0.01999495 0.01000000 F 0.00742501 0.00666667 F Cartesian 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1899,1.2045,.0038;-2.4311,-1.135,1.2511;-2.68,1.3955,.2365;1.6073,.278,-.0388;2.2518,.8158,-1.652;-1.5581,-.2724,-.0405;2.6889,-1.459,.2488;-2.2256,-.7536,-1.6138;.0686,-1.2393,-.0002;2.4434,1.2385,1.2672;2.0469,-2.1904,.1659;-2.0221,2.1176,.1739;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 5 5 -3.73642713 0.00536440 0.00100000 F 0.00172741 0.00066667 F 0.00536440 0.00172741 0.01724807 0.01000000 F 0.00683557 0.00666667 F Cartesian 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1885,1.1952,.0052;-2.4194,-1.126,1.2615;-2.6855,1.3975,.2358;1.6101,.2724,-.037;2.2574,.8211,-1.6453;-1.5514,-.2726,-.0392;2.6871,-1.4582,.246;-2.2246,-.7552,-1.6097;.0739,-1.2497,-.0049;2.4414,1.2313,1.2721;2.0389,-2.1837,.1566;-2.0394,2.128,.1607;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 6 6 -3.73650638 0.00346602 0.00100000 F 0.00107522 0.00066667 F 0.00346602 0.00107522 0.00895759 0.01000000 T 0.00364634 0.00666667 T Cartesian 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1869,1.1929,.0071;-2.4117,-1.1217,1.2676;-2.6867,1.3969,.234;1.6107,.2706,-.036;2.2594,.8248,-1.6434;-1.5478,-.2723,-.0383;2.6848,-1.458,.2428;-2.2254,-.7573,-1.6063;.0758,-1.2525,-.0085;2.4402,1.2266,1.2783;2.0344,-2.1817,.1529;-2.0467,2.1317,.1517;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 7 7 -3.73651798 0.00168583 0.00100000 F 0.00045487 0.00066667 T 0.00168583 0.00045487 0.00641340 0.01000000 T 0.00268908 0.00666667 T Cartesian 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1859,1.1931,.0088;-2.406,-1.1183,1.2726;-2.6868,1.396,.2309;1.6103,.2702,-.0353;2.26,.8281,-1.6418;-1.5459,-.2717,-.0376;2.6837,-1.4586,.2391;-2.2272,-.76,-1.6033;.0764,-1.2525,-.0117;2.4385,1.2226,1.2837;2.0333,-2.1825,.151;-2.0505,2.1336,.1453;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 8 8 CONVERGED -3.73652007 0.00053474 0.00100000 T 0.00025348 0.00066667 T 0.00053474 0.00025348 0.00420671 0.01000000 T 0.00182944 0.00666667 T NOSYM -3 O O O Ta O W O O O O H H 15.99491400 15.99491400 15.99491400 180.94799600 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.000000 298.150000 1179.1307 5916.6172 6108.4459 1 NOSYM 298.15 44.485 32.122 38.084 114.691 0.889 0.889 32.895 34.673 2.981 2.981 37.560 43.521 665.88 79.45 781.10 1.161383 -5.067 39.402 56.346 128.421 170.005 184.563 192.831 226.419 238.676 249.033 278.750 287.291 297.318 300.690 358.405 404.716 411.589 477.305 488.457 545.987 591.003 665.614 744.053 757.749 811.274 821.155 830.187 882.315 3638.862 3655.965 O O O Ta O W O O O O H H -0.009 0.002 -0.135 0.025 0.222 0.174 -0.024 0.042 -0.337 -0.000 -0.003 -0.003 0.115 0.299 0.144 -0.002 0.003 0.017 0.040 -0.054 -0.449 -0.003 -0.277 0.103 0.010 0.013 0.136 -0.133 -0.240 0.245 -0.011 -0.030 -0.264 -0.019 0.032 -0.379 -0.007 0.021 -0.401 -0.304 -0.082 -0.217 0.031 -0.044 0.371 -0.009 -0.002 -0.031 0.148 -0.030 0.017 0.004 0.003 0.026 0.032 -0.006 -0.153 0.315 0.101 -0.129 0.002 0.003 0.511 -0.163 0.024 0.040 -0.044 0.012 0.267 -0.068 -0.012 -0.095 0.001 -0.006 0.416 -0.262 0.003 -0.158 -0.061 0.011 -0.319 -0.004 -0.002 0.024 -0.406 -0.005 -0.137 0.006 0.001 0.018 0.059 -0.002 -0.230 0.336 0.007 -0.128 -0.000 -0.003 0.273 0.319 0.004 -0.180 0.060 -0.010 -0.174 -0.032 0.008 -0.120 0.092 -0.073 -0.000 -0.268 -0.020 -0.059 0.227 0.118 -0.027 0.114 0.089 0.003 0.228 0.045 0.037 -0.114 -0.081 0.005 -0.246 -0.116 -0.049 -0.184 -0.039 0.025 -0.119 -0.006 0.030 0.285 0.021 -0.061 -0.514 0.100 0.127 0.478 -0.076 0.103 -0.020 0.076 0.002 0.134 -0.095 0.002 -0.188 -0.135 -0.015 -0.031 0.039 -0.012 0.127 -0.103 -0.001 0.036 0.015 0.010 -0.373 -0.179 0.021 0.149 -0.079 -0.008 0.019 0.049 0.004 0.160 -0.161 0.016 -0.673 0.074 0.130 -0.380 0.019 -0.085 0.003 -0.035 0.320 -0.228 -0.110 -0.094 -0.072 0.024 -0.316 0.020 -0.018 -0.131 0.318 0.235 0.053 -0.015 -0.003 0.103 0.008 0.066 0.389 0.231 0.185 -0.052 -0.002 -0.012 -0.121 -0.313 -0.112 0.113 0.066 0.018 0.347 -0.041 0.018 -0.138 -0.062 0.028 -0.010 0.088 -0.159 -0.014 -0.411 -0.197 0.009 0.098 -0.030 0.007 0.134 -0.082 0.009 -0.104 0.056 -0.002 0.243 0.068 -0.044 -0.012 -0.094 0.002 0.015 0.120 0.030 0.104 0.009 -0.026 0.370 -0.039 -0.103 -0.672 0.022 -0.045 -0.032 -0.093 0.052 -0.020 0.123 0.069 -0.188 -0.065 -0.021 0.040 -0.022 0.018 0.016 0.057 0.055 0.023 -0.007 0.003 -0.166 -0.127 -0.196 -0.028 0.183 -0.043 -0.053 -0.116 -0.055 -0.198 0.366 -0.120 -0.495 0.091 0.389 -0.383 0.076 -0.189 -0.036 -0.057 -0.080 -0.149 0.335 0.088 -0.199 -0.107 0.207 0.024 -0.010 -0.016 -0.160 0.362 0.043 0.018 -0.016 -0.028 -0.033 0.031 0.295 -0.034 0.001 -0.022 -0.050 -0.110 0.050 0.210 -0.172 -0.042 0.046 0.006 -0.106 -0.501 0.079 -0.372 0.039 -0.006 0.050 0.183 -0.180 -0.026 0.128 0.049 0.080 0.048 -0.037 -0.013 -0.260 0.288 -0.037 -0.035 0.041 -0.022 -0.164 -0.136 0.126 0.094 -0.277 0.013 0.019 0.097 0.129 -0.169 0.113 0.018 -0.380 0.019 0.412 0.274 -0.036 0.374 0.011 0.005 -0.492 0.063 -0.288 -0.058 -0.046 0.011 -0.343 0.029 -0.003 0.024 -0.299 0.117 -0.061 0.003 -0.007 0.054 -0.066 -0.050 0.086 -0.105 0.356 0.009 0.012 0.008 -0.028 0.067 -0.045 0.042 -0.033 -0.025 -0.372 -0.047 0.009 -0.365 -0.010 0.023 -0.078 0.183 -0.165 0.014 0.086 0.071 -0.086 -0.089 -0.052 0.011 0.314 0.344 0.336 -0.003 0.015 0.004 0.106 0.019 0.005 0.060 0.021 -0.023 -0.052 -0.058 0.066 0.332 0.170 -0.434 0.154 -0.062 0.335 0.217 -0.010 0.177 0.017 0.022 -0.143 -0.182 0.005 -0.075 0.030 0.026 0.072 -0.000 -0.010 0.020 -0.033 0.016 0.027 -0.005 0.017 0.036 -0.017 -0.033 -0.031 0.235 -0.224 0.021 -0.011 0.004 -0.386 0.015 0.098 -0.055 0.100 -0.061 -0.660 -0.060 0.044 -0.452 -0.043 -0.093 -0.048 0.332 0.165 0.435 0.146 0.043 0.045 0.015 0.014 0.003 -0.017 -0.058 -0.037 -0.093 -0.041 -0.003 0.001 0.029 0.005 0.476 0.233 -0.359 -0.032 0.041 -0.057 0.018 -0.041 0.047 0.079 -0.004 -0.294 0.211 -0.043 -0.244 0.005 -0.003 -0.028 -0.013 0.003 -0.003 0.010 -0.003 0.004 -0.002 0.001 0.002 -0.035 -0.004 -0.007 -0.004 0.001 0.003 0.050 0.017 -0.031 0.017 -0.005 -0.001 0.011 -0.004 -0.070 0.034 -0.037 0.023 -0.140 0.064 0.970 -0.021 0.007 -0.140 0.058 -0.316 0.003 0.139 -0.174 -0.050 -0.081 0.239 0.029 0.009 0.027 -0.001 0.000 -0.061 -0.035 0.007 0.038 -0.001 -0.043 0.225 -0.019 0.053 -0.116 0.018 -0.287 -0.503 0.045 -0.003 -0.069 0.057 -0.008 0.197 -0.096 -0.273 0.347 -0.340 -0.025 -0.003 -0.051 -0.029 0.029 0.014 -0.056 0.017 -0.028 0.004 -0.001 0.001 -0.009 -0.005 -0.000 0.004 -0.001 0.002 -0.008 0.024 -0.005 0.040 -0.010 -0.004 -0.017 -0.026 -0.032 0.006 -0.010 0.003 -0.014 0.021 0.061 0.141 -0.036 0.980 0.319 -0.105 -0.015 -0.001 0.034 0.017 0.165 -0.441 -0.075 -0.028 0.056 -0.005 -0.017 -0.000 -0.016 -0.022 0.045 0.005 0.254 -0.397 0.065 0.012 0.005 -0.002 -0.114 -0.243 -0.002 -0.033 0.016 0.013 0.071 -0.217 -0.100 -0.241 -0.036 0.480 0.056 -0.006 -0.010 -0.045 0.025 0.016 0.282 -0.504 -0.077 0.009 -0.051 0.008 0.024 0.016 -0.021 -0.010 0.046 0.006 -0.297 0.531 -0.079 -0.029 0.009 -0.007 -0.004 -0.040 -0.008 0.033 0.014 0.019 -0.135 0.384 -0.071 0.061 -0.297 0.066 -0.307 -0.541 -0.020 -0.049 0.008 -0.028 0.080 -0.025 -0.012 -0.014 0.010 -0.001 0.037 -0.012 0.005 -0.008 0.043 0.002 0.038 -0.080 0.024 -0.025 0.000 0.027 0.432 0.024 -0.003 0.061 -0.005 -0.002 -0.451 0.368 -0.220 0.058 0.000 0.085 0.461 -0.293 -0.021 -0.003 0.024 -0.006 -0.119 0.079 0.013 -0.034 -0.011 0.003 0.030 0.037 -0.055 0.001 -0.018 -0.001 -0.077 0.097 -0.022 0.004 0.013 0.010 0.039 0.295 -0.002 0.040 0.062 0.050 0.320 -0.256 0.082 -0.446 0.374 0.218 -0.209 -0.182 -0.002 -0.054 -0.067 0.062 0.075 -0.076 -0.015 0.011 0.011 -0.002 -0.017 -0.024 0.043 0.040 0.012 0.002 -0.013 -0.040 -0.004 -0.039 -0.038 -0.066 -0.339 0.235 -0.007 -0.018 -0.037 -0.033 0.576 -0.573 0.218 -0.062 0.034 -0.014 0.031 -0.019 -0.010 -0.010 -0.010 0.013 -0.001 0.001 0.000 0.003 0.005 0.049 0.089 0.075 -0.240 0.005 -0.003 -0.001 0.072 0.015 0.001 -0.002 -0.002 -0.004 -0.063 0.076 -0.015 -0.170 -0.203 -0.284 -0.609 0.612 -0.109 -0.035 0.029 0.002 -0.028 0.012 -0.001 0.006 0.007 -0.009 -0.000 -0.001 0.000 0.001 0.004 0.017 0.056 0.049 -0.142 -0.007 0.003 -0.000 -0.079 -0.016 -0.015 0.005 0.004 0.010 0.085 -0.075 -0.003 -0.021 -0.021 -0.042 0.667 -0.680 0.200 0.035 -0.030 -0.008 0.031 -0.050 -0.010 0.108 0.111 -0.170 -0.075 -0.020 0.007 0.001 0.004 -0.000 -0.013 -0.012 0.031 -0.002 0.000 0.026 -0.005 0.002 -0.001 -0.043 -0.031 -0.110 -0.024 0.014 -0.006 -0.018 -0.021 -0.027 0.040 -0.038 0.011 0.681 -0.656 -0.145 -0.057 0.041 -0.008 0.073 0.071 -0.125 0.076 0.015 -0.015 -0.003 -0.008 0.002 0.032 0.028 -0.077 -0.000 -0.008 0.030 0.016 -0.007 0.003 -0.084 -0.061 -0.201 -0.004 -0.002 -0.004 0.036 0.041 0.054 -0.082 0.079 -0.026 -0.657 0.640 0.204 0.078 0.015 -0.002 -0.004 -0.002 -0.001 0.042 0.016 -0.007 0.024 0.026 -0.006 -0.142 -0.122 0.333 -0.009 0.000 0.009 -0.074 0.043 -0.014 -0.044 -0.032 -0.104 0.154 -0.031 -0.000 -0.168 -0.189 -0.255 0.311 -0.294 0.092 -0.490 0.470 0.132 0.105 0.037 0.001 -0.226 -0.216 0.329 -0.095 0.041 0.016 -0.010 -0.003 0.001 0.024 0.019 -0.052 0.029 0.032 0.009 0.008 -0.009 0.002 -0.200 -0.142 -0.440 0.108 -0.066 0.000 0.028 0.031 0.042 -0.081 0.070 -0.019 0.501 -0.458 -0.135 0.001 0.000 -0.000 -0.000 -0.000 0.000 0.040 0.047 -0.005 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.001 0.001 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.014 -0.016 -0.002 -0.631 -0.769 0.083 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.040 0.047 0.005 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.648 -0.754 -0.086 0.014 0.016 -0.002 -5.067147 39.402337 56.346131 128.421388 170.005247 184.562965 192.831274 226.418600 238.676064 249.032933 278.749934 287.291478 297.318013 300.689651 358.405106 404.715596 411.589075 477.304843 488.456501 545.986803 591.002904 665.614396 744.052604 757.748888 811.273754 821.154522 830.186538 882.314605 3638.862125 3655.964967 0.000000 155.608729 705.980985 98.593501 1971.381474 87.474475 214.435493 1882.054972 1333.401585 20.837878 172.285263 706.069156 15.991009 207.394240 1329.571887 1243.843196 1883.945482 6463.463557 148.443407 2215.331504 2264.783035 6488.771291 2525.289852 1269.180188 1614.824819 2136.860827 774.551814 629.524207 69.136222 61.016743 0.000000 1.536859 9.970919 3.173684 84.006147 4.046728 10.364592 106.812597 79.771527 1.300734 12.037630 50.844977 1.191723 15.631233 119.443929 126.180907 194.361499 773.284341 18.174601 303.178877 335.501362 1082.588087 470.969675 241.060838 328.375625 439.824277 161.177432 139.223957 63.059324 55.915101 -5.067 -24.560 0.014 -0.001 0.026 0.853 -0.00037598 16.470093 1.000000 298.150000 1179.1307 5916.6172 6108.4459 1 NOSYM 298.15 44.485 32.122 38.084 114.691 0.889 0.889 32.895 34.673 2.981 2.981 37.560 43.521 492.78309999999993 AuxInfo=1/1/N:3;7;1;2;5;8;9;10;4;6/rA:12nOO1OTaO1WOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1859,1.1931,.0088;-2.406,-1.1183,1.2726;-2.6868,1.396,.2309;1.6103,.2702,-.0353;2.26,.8281,-1.6418;-1.5459,-.2717,-.0376;2.6837,-1.4586,.2391;-2.2272,-.76,-1.6033;.0764,-1.2525,-.0117;2.4385,1.2226,1.2837;2.0333,-2.1825,.151;-2.0505,2.1336,.1453;/R:/0/N:7,5,10,3,2,8,1,9,4,6/E:(2,3)(5,6)(7,8)/CRV:2.1,3.1,5.1,6.1 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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 -6.372 -6.262 -5.924 -5.923 -5.727 -5.637 -5.574 -5.346 -5.203 -4.975 -1.061 -0.732 -0.318 0.217 0.629 0.734 0.844 1.069 1.220 1.540 A A A A A A A A A A A A A A A A A A A A 0.00000000011783 0.00007754452325 0.00007996341091 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 8 8 73 74 1 1 -0.185931 1.193145 0.008781 -2.406046 -1.118333 1.272582 -2.686810 1.396038 0.230902 2.260011 0.828109 -1.641778 2.683700 -1.458591 0.239142 -2.227155 -0.760023 -1.603268 0.076434 -1.252542 -0.011727 2.438457 1.222559 1.283733 1.610323 0.270166 -0.035270 -1.545858 -0.271666 -0.037557 2.033349 -2.182477 0.150956 -2.050475 2.133615 0.145302 1 3 -3 -0.185931 1.193145 0.008781 Rho 0.3189048E+03 3,-3 2 3 -3 -2.406046 -1.118333 1.272582 Rho 0.3191608E+03 3,-3 3 3 -3 -2.686810 1.396038 0.230902 Rho 0.3187377E+03 3,-3 4 3 -3 2.260011 0.828109 -1.641778 Rho 0.3190412E+03 3,-3 5 3 -3 2.683700 -1.458591 0.239142 Rho 0.3186803E+03 3,-3 6 3 -3 -2.227155 -0.760023 -1.603268 Rho 0.3191646E+03 3,-3 7 3 -3 0.076434 -1.252542 -0.011727 Rho 0.3189599E+03 3,-3 8 3 -3 2.438457 1.222559 1.283733 Rho 0.3190356E+03 3,-3 9 3 -3 1.610323 0.270166 -0.035270 Rho 0.3882648E+07 3,-3 10 3 -3 -1.545858 -0.271666 -0.037557 Rho 0.4361416E+07 3,-3 11 3 -3 2.033349 -2.182477 0.150956 Rho 0.4768037E+00 3,-3 12 3 -3 -2.050475 2.133615 0.145302 Rho 0.4745115E+00 3,-3 13 3 -1 -2.127582 0.618293 0.102436 Rho 0.1165779E+00 |GRAD(Rho)| 0.3839143E-15 GRAD(Rho)x -0.8925694E-16 GRAD(Rho)y 0.3689540E-15 GRAD(Rho)z 0.5741359E-16 Laplacian 0.4242466E+00 (-1/4)Del**2(Rho)) -0.1060617E+00 Diamond 0.6481352E+00 Metallicity 0.4518787E+01 Ellipticity 0.1230558E+00 Gb(Abramov) 0.1505861E+00 Vb(Abramov) -0.1951106E+00 Hb(Abramov) -0.4452445E-01 Ex_ueg -0.4206040E-01 Ec_ueg -0.6339791E-02 Delta_ex -0.4304984E-01 Delta_ec 0.1176076E-01 Delta_et -0.1509057E+00 Pxc 0.6634351E+01 Qxc -0.3660466E+01 3,-1 14 3 -1 -1.913625 -0.534719 -0.883313 Rho 0.2208646E+00 |GRAD(Rho)| 0.2523779E-15 GRAD(Rho)x 0.6201636E-16 GRAD(Rho)y 0.2300135E-15 GRAD(Rho)z 0.8332094E-16 Laplacian 0.8001513E+00 (-1/4)Del**2(Rho)) -0.2000378E+00 Diamond 0.2571572E+01 Metallicity 0.6949999E+01 Ellipticity 0.1170807E-01 Gb(Abramov) 0.3650690E+00 Vb(Abramov) -0.5301001E+00 Hb(Abramov) -0.1650312E+00 Ex_ueg -0.9860221E-01 Ec_ueg -0.1312638E-01 Delta_ex -0.9467379E-01 Delta_ec 0.1822414E-01 Delta_et -0.2519547E+00 Pxc 0.7511760E+01 Qxc -0.5194966E+01 3,-1 15 3 -1 -2.009175 -0.725696 0.671609 Rho 0.2176834E+00 |GRAD(Rho)| 0.1004699E-14 GRAD(Rho)x 0.6098637E-15 GRAD(Rho)y 0.1728760E-15 GRAD(Rho)z -0.7794872E-15 Laplacian 0.8082579E+00 (-1/4)Del**2(Rho)) -0.2020645E+00 Diamond 0.2545552E+01 Metallicity 0.6715920E+01 Ellipticity 0.1973218E-01 Gb(Abramov) 0.3608845E+00 Vb(Abramov) -0.5197045E+00 Hb(Abramov) -0.1588200E+00 Ex_ueg -0.9671316E-01 Ec_ueg -0.1291009E-01 Delta_ex -0.9523213E-01 Delta_ec 0.1840741E-01 Delta_et -0.2539686E+00 Pxc 0.7491284E+01 Qxc -0.5173575E+01 3,-1 16 3 +1 0.231132 -0.008298 -0.011317 Rho 0.4105043E-01 |GRAD(Rho)| 0.1818701E-15 GRAD(Rho)x 0.1790253E-15 GRAD(Rho)y 0.3173192E-16 GRAD(Rho)z -0.4443254E-17 Laplacian 0.1603745E+00 (-1/4)Del**2(Rho)) -0.4009362E-01 Diamond 0.2670728E-01 Metallicity 0.2098975E+01 Ellipticity -0.1852587E+01 Gb(Abramov) 0.4075500E-01 Vb(Abramov) -0.4141638E-01 Hb(Abramov) -0.6613802E-03 Ex_ueg -0.1045864E-01 Ec_ueg -0.1926501E-02 Delta_ex -0.1057719E-01 Delta_ec 0.1234770E-02 Delta_et -0.1188709E-01 Pxc 0.5428828E+01 Qxc -0.8566122E+01 3,+1 17 3 -1 0.658319 0.747563 -0.012830 Rho 0.1189990E+00 |GRAD(Rho)| 0.1789297E-13 GRAD(Rho)x 0.1355239E-13 GRAD(Rho)y 0.4350714E-14 GRAD(Rho)z 0.1084261E-13 Laplacian 0.4613515E+00 (-1/4)Del**2(Rho)) -0.1153379E+00 Diamond 0.7301976E+00 Metallicity 0.4300181E+01 Ellipticity 0.5630067E-01 Gb(Abramov) 0.1595542E+00 Vb(Abramov) -0.2037705E+00 Hb(Abramov) -0.4421633E-01 Ex_ueg -0.4322909E-01 Ec_ueg -0.6489672E-02 Delta_ex -0.4714788E-01 Delta_ec 0.1291648E-01 Delta_et -0.1666524E+00 Pxc 0.6661214E+01 Qxc -0.3650211E+01 3,-1 18 3 -1 0.807307 -0.524040 -0.025624 Rho 0.8311017E-01 |GRAD(Rho)| 0.2314656E-16 GRAD(Rho)x -0.1590728E-16 GRAD(Rho)y 0.1605974E-16 GRAD(Rho)z -0.4980607E-17 Laplacian 0.3354437E+00 (-1/4)Del**2(Rho)) -0.8386093E-01 Diamond 0.3314916E+00 Metallicity 0.3251500E+01 Ellipticity 0.1059887E+00 Gb(Abramov) 0.1013529E+00 Vb(Abramov) -0.1188449E+00 Hb(Abramov) -0.1749199E-01 Ex_ueg -0.2678699E-01 Ec_ueg -0.4313847E-02 Delta_ex -0.3128188E-01 Delta_ec 0.9649539E-02 Delta_et -0.1152396E+00 Pxc 0.6209536E+01 Qxc -0.3241800E+01 3,-1 19 3 -1 2.157803 -0.648666 0.106252 Rho 0.1096126E+00 |GRAD(Rho)| 0.3309605E-15 GRAD(Rho)x 0.2571592E-16 GRAD(Rho)y -0.3282016E-15 GRAD(Rho)z 0.3401854E-16 Laplacian 0.4267381E+00 (-1/4)Del**2(Rho)) -0.1066845E+00 Diamond 0.6193113E+00 Metallicity 0.4054022E+01 Ellipticity 0.1105700E+00 Gb(Abramov) 0.1432066E+00 Vb(Abramov) -0.1797286E+00 Hb(Abramov) -0.3652205E-01 Ex_ueg -0.3874353E-01 Ec_ueg -0.5910942E-02 Delta_ex -0.4289146E-01 Delta_ec 0.1237329E-01 Delta_et -0.1574633E+00 Pxc 0.6554544E+01 Qxc -0.3466456E+01 3,-1 20 3 -1 1.959916 0.570362 -0.897724 Rho 0.1967926E+00 |GRAD(Rho)| 0.8615797E-15 GRAD(Rho)x -0.7386398E-15 GRAD(Rho)y 0.3785492E-15 GRAD(Rho)z 0.2311519E-15 Laplacian 0.7279118E+00 (-1/4)Del**2(Rho)) -0.1819779E+00 Diamond 0.2041712E+01 Metallicity 0.6303024E+01 Ellipticity 0.8710894E-02 Gb(Abramov) 0.3124872E+00 Vb(Abramov) -0.4429964E+00 Hb(Abramov) -0.1305092E+00 Ex_ueg -0.8454022E-01 Ec_ueg -0.1150366E-01 Delta_ex -0.8365056E-01 Delta_ec 0.1718595E-01 Delta_et -0.2358701E+00 Pxc 0.7348983E+01 Qxc -0.4867380E+01 3,-1 21 3 -1 2.054473 0.780551 0.673569 Rho 0.1940623E+00 |GRAD(Rho)| 0.8934420E-15 GRAD(Rho)x -0.5225854E-15 GRAD(Rho)y -0.3831028E-15 GRAD(Rho)z -0.6151221E-15 Laplacian 0.7323229E+00 (-1/4)Del**2(Rho)) -0.1830807E+00 Diamond 0.2015388E+01 Metallicity 0.6120863E+01 Ellipticity 0.1501518E-01 Gb(Abramov) 0.3088225E+00 Vb(Abramov) -0.4345642E+00 Hb(Abramov) -0.1257418E+00 Ex_ueg -0.8297999E-01 Ec_ueg -0.1132165E-01 Delta_ex -0.8382710E-01 Delta_ec 0.1729887E-01 Delta_et -0.2369416E+00 Pxc 0.7329318E+01 Qxc -0.4845813E+01 3,-1 22 3 -1 -2.196751 1.963990 0.164304 Rho 0.3386430E+00 |GRAD(Rho)| 0.1144872E-13 GRAD(Rho)x -0.6864296E-14 GRAD(Rho)y 0.5146271E-14 GRAD(Rho)z 0.7580929E-14 Laplacian -0.1673794E+01 (-1/4)Del**2(Rho)) 0.4184486E+00 Diamond 0.6287367E+01 Metallicity -0.6773524E+01 Ellipticity 0.1065441E-01 Gb(Abramov) 0.1934295E+00 Vb(Abramov) -0.8053077E+00 Hb(Abramov) -0.6118781E+00 Ex_ueg -0.1743310E+00 Ec_ueg -0.2152575E-01 Delta_ex 0.1703323E+00 Delta_ec 0.5856416E-01 Delta_et -0.1422177E+01 Pxc 0.8098718E+01 Qxc 0.2908473E+01 3,-1 23 3 -1 -0.675198 -0.784811 -0.022810 Rho 0.1644362E+00 |GRAD(Rho)| 0.7191475E-09 GRAD(Rho)x 0.6195474E-09 GRAD(Rho)y -0.3649966E-09 GRAD(Rho)z 0.1056786E-10 Laplacian 0.6075467E+00 (-1/4)Del**2(Rho)) -0.1518867E+00 Diamond 0.1389072E+01 Metallicity 0.5597951E+01 Ellipticity 0.6055344E-01 Gb(Abramov) 0.2429668E+00 Vb(Abramov) -0.3340470E+00 Hb(Abramov) -0.9108014E-01 Ex_ueg -0.6653470E-01 Ec_ueg -0.9373953E-02 Delta_ex -0.6686980E-01 Delta_ec 0.1528606E-01 Delta_et -0.2065407E+00 Pxc 0.7097828E+01 Qxc -0.4374562E+01 3,-1 24 3 -1 -0.825813 0.502127 -0.011039 Rho 0.1288328E+00 |GRAD(Rho)| 0.1383305E-15 GRAD(Rho)x -0.1260385E-15 GRAD(Rho)y -0.5620233E-16 GRAD(Rho)z -0.9535050E-17 Laplacian 0.4610349E+00 (-1/4)Del**2(Rho)) -0.1152587E+00 Diamond 0.7703882E+00 Metallicity 0.4911981E+01 Ellipticity 0.9382378E-01 Gb(Abramov) 0.1711973E+00 Vb(Abramov) -0.2271358E+00 Hb(Abramov) -0.5593855E-01 Ex_ueg -0.4805667E-01 Ec_ueg -0.7102615E-02 Delta_ex -0.4761596E-01 Delta_ec 0.1196729E-01 Delta_et -0.1553604E+00 Pxc 0.6766053E+01 Qxc -0.3978844E+01 3,-1 25 3 -1 2.184044 -2.014217 0.170836 Rho 0.3381750E+00 |GRAD(Rho)| 0.3103458E-13 GRAD(Rho)x 0.2119050E-13 GRAD(Rho)y 0.2016012E-14 GRAD(Rho)z -0.2258415E-13 Laplacian -0.1635340E+01 (-1/4)Del**2(Rho)) 0.4088351E+00 Diamond 0.6166737E+01 Metallicity -0.6916837E+01 Ellipticity 0.7028526E-02 Gb(Abramov) 0.1987509E+00 Vb(Abramov) -0.8063368E+00 Hb(Abramov) -0.6075860E+00 Ex_ueg -0.1740098E+00 Ec_ueg -0.2149085E-01 Delta_ex 0.1662144E+00 Delta_ec 0.5742284E-01 Delta_et -0.1392901E+01 Pxc 0.8096926E+01 Qxc 0.2894570E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 17 24 15 13 22 20 19 18 21 14 23 25 1 1 2 3 3 4 4 4 4 6 6 7 4 6 6 6 12 5 7 9 10 8 9 11 2.019989 1.999305 1.781357 2.038400 0.977890 1.820512 2.053300 2.161483 1.825549 1.775981 1.895947 0.977110 2.020184 1.999380 1.781392 2.039066 0.977950 1.820542 2.053844 2.161608 1.825559 1.775990 1.896167 0.977155 25 23 22 25 15 22 25 25 23 22 23 16 1 2 3 4 5 6 7 8 9 10 11 12 O O O Ta O W O O O O H H -1.0674 -0.9084 -0.8855 1.9719 -1.0235 2.2096 -0.9259 -0.9070 -1.0324 -1.0256 0.2960 0.2981 1.9288 1.9454 1.8768 2.1544 1.9310 2.1498 1.8751 1.9467 1.9343 1.9311 0.5860 0.5834 5.1088 4.9339 4.9782 6.1579 5.0687 6.1785 5.0218 4.9303 5.0676 5.0714 0.1180 0.1185 0.0299 0.0291 0.0305 2.6854 0.0238 3.4348 0.0289 0.0300 0.0304 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 14.0305 0.0000 14.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 O O O Ta O W O O O O H H -1.060530 -0.976389 -0.686835 2.226388 -1.115201 2.388430 -0.724049 -0.973346 -1.031006 -1.120552 0.033787 0.039303 -0.813614 -0.869834 -0.912919 1.808389 -1.041536 1.905776 -0.967990 -0.870480 -0.810251 -1.043686 0.319495 0.296649 -1.046409 -0.823416 -0.971110 1.877619 -1.012668 1.935422 -1.025837 -0.827437 -1.018024 -1.010635 0.465367 0.457128 -4.39743473 -1.99880173 0.84004427 4.90288843 -50.11956562 -15.48333939 0.66446727 29.46317379 -0.19894153 20.65639183 -63.0663 89.6725 -16.9397 -94.2551 -17.0872 -101.6759 Apr15-2024 10:35:04 Nodes: 1 Procs: 1 Apr15-2024 10:35:05 Nodes: 1 Procs: 1 0 Apr15-2024 10:35:07 Nodes: 1 Procs: 1 Apr15-2024 10:35:08 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 10:35:10 Nodes: 1 Procs: 1 Apr15-2024 10:35:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 10:35:12 Nodes: 1 Procs: 1 Apr15-2024 10:35:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 10:35:13 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -3.71894280 -3.73414125 -3.73533441 -3.73621808 -3.73642713 -3.73650638 -3.73651798 -3.73652007 GEOMETRY CONVERGED