ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:43:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.40 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 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:43:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 0.51 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 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 0 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 Mar05-2024 10:43:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:43:05 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.03 1.41 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 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 0 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 Mar05-2024 10:43:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 10:43:05 Nodes: 1 Procs: 1 Mar05-2024 10:43:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 10:43:08 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 479.6758 AuxInfo=1/1/N:3;6;2;4;5;7;8;1;9/rA:11nWO1OOO1OO1O1WHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0583,3.0363,-.5494;-2.0192,4.3646,-.0145;-1.8946,2.3117,-2.0909;.7188,3.6258,-.9167;2.3564,5.569,-2.4216;3.5397,4.6324,.0693;1.1696,6.4403,-.048;-.9962,1.8725,.7201;1.9273,5.0991,-.8177;3.5744,4.8517,1.0264;-1.8206,1.3367,-2.1861;/R:/0/N:3,2,8,6,5,7,4,1,9/E:(1,4)(2,3,5,6)(8,9)/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.W ADF 2019 Mar05-2024 10:43:06 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar05-2024 10:43:05 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 10:43:04 1 1 Hydrogen TZP 1 1 -3.02899020 0.02254038 0.00100000 F 0.00811789 0.00066667 F 0.02254038 0.00811789 0.02663322 0.01000000 F 0.01261201 0.00666667 F Cartesian 479.6758 AuxInfo=1/1/N:3;6;2;4;5;7;8;1;9/rA:11nWO1OOO1OO1O1WHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.054,3.028,-.5503;-2.0263,4.3483,.0074;-1.9052,2.3236,-2.0873;.7191,3.6268,-.9105;2.3763,5.5515,-2.4289;3.539,4.6433,.0811;1.173,6.4532,-.0696;-.9943,1.8459,.7125;1.9344,5.0921,-.8172;3.5767,4.8771,1.0339;-1.8415,1.3503,-2.2002;/R:/0/N:3,2,8,6,5,7,4,1,9/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 2 2 -3.02951549 0.00606522 0.00100000 F 0.00212894 0.00066667 F 0.00606522 0.00212894 0.02491981 0.01000000 F 0.01298434 0.00666667 F Cartesian 479.6758 AuxInfo=1/1/N:3;6;2;4;5;7;8;1;9/rA:11nWO1OOO1OO1O1WHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0521,3.0218,-.5473;-2.0309,4.329,.0305;-1.9154,2.3363,-2.0806;.7156,3.6326,-.9029;2.3946,5.5269,-2.4336;3.5341,4.6536,.093;1.1799,6.4638,-.0945;-.9861,1.8221,.6989;1.9393,5.089,-.8192;3.5757,4.8994,1.0425;-1.8573,1.3656,-2.2159;/R:/0/N:3,2,8,6,5,7,4,1,9/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 3 3 -3.02976639 0.00216040 0.00100000 F 0.00113285 0.00066667 F 0.00216040 0.00113285 0.05385860 0.01000000 F 0.02543420 0.00666667 F Cartesian 479.6758 AuxInfo=1/1/N:3;6;2;4;5;7;8;1;9/rA:11nWO1OOO1OO1O1WHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0499,3.0097,-.5377;-2.0321,4.2946,.0817;-1.934,2.3617,-2.0707;.7088,3.6428,-.8902;2.428,5.4771,-2.4446;3.5227,4.6706,.1184;1.189,6.4856,-.1484;-.9649,1.7776,.6745;1.9462,5.0865,-.8262;3.5664,4.9359,1.0623;-1.8829,1.3978,-2.248;/R:/0/N:3,2,8,6,5,7,4,1,9/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 4 4 -3.03003518 0.00217751 0.00100000 F 0.00090020 0.00066667 F 0.00217751 0.00090020 0.00739725 0.01000000 T 0.00311395 0.00666667 T Cartesian 479.6758 AuxInfo=1/1/N:3;6;2;4;5;7;8;1;9/rA:11nWO1OOO1OO1O1WHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0533,3.0103,-.5361;-2.0395,4.2916,.0835;-1.9319,2.3592,-2.0715;.7037,3.6495,-.8864;2.428,5.4751,-2.4455;3.5223,4.668,.1176;1.1935,6.4908,-.1495;-.9639,1.7784,.6756;1.946,5.0891,-.8263;3.5708,4.9321,1.0615;-1.8786,1.396,-2.252;/R:/0/N:3,2,8,6,5,7,4,1,9/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 5 5 -3.03007430 0.00141080 0.00100000 F 0.00049909 0.00066667 T 0.00141080 0.00049909 0.02454233 0.01000000 F 0.01155463 0.00666667 F Cartesian 479.6758 AuxInfo=1/1/N:3;6;2;4;5;7;8;1;9/rA:11nWO1OOO1OO1O1WHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0631,3.0145,-.5351;-2.0641,4.2902,.072;-1.9208,2.3446,-2.0754;.69,3.6678,-.8784;2.4187,5.4838,-2.4444;3.5241,4.655,.1078;1.2081,6.5024,-.1375;-.9671,1.7922,.6855;1.9444,5.0966,-.8234;3.5863,4.9113,1.0529;-1.8594,1.3816,-2.253;/R:/0/N:3,2,8,6,5,7,4,1,9/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 6 6 CONVERGED -3.03012067 0.00083355 0.00100000 T 0.00031473 0.00066667 T 0.00083355 0.00031473 0.00424733 0.01000000 T 0.00173888 0.00666667 T NOSYM 0 W O O O O O O O W H H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 183.95093200 1.00782500 1.00782500 1.000000 298.150000 968.2580 7040.0293 7094.6120 1 NOSYM 298.15 44.405 32.248 29.311 105.964 0.889 0.889 29.885 31.662 2.981 2.981 29.059 35.021 581.97 72.33 689.04 1.085382 -75.751 -58.575 -44.515 106.408 111.133 130.947 164.479 176.447 202.846 228.468 230.751 252.526 257.473 317.912 318.575 359.260 655.963 666.133 736.037 740.210 806.491 916.853 917.541 974.443 981.556 3627.218 3628.719 W O O O O O O O W H H 0.002 0.004 -0.007 0.014 -0.019 0.059 -0.182 -0.129 0.156 -0.091 0.093 -0.329 0.250 0.101 0.087 -0.148 -0.129 0.177 -0.033 -0.018 0.001 0.233 0.075 0.047 -0.003 0.001 -0.013 -0.444 -0.500 0.299 -0.074 -0.124 0.161 -0.029 -0.002 -0.007 -0.201 -0.029 -0.237 0.135 -0.319 0.037 -0.082 0.116 -0.010 -0.134 0.152 -0.003 0.090 -0.216 -0.217 0.201 -0.001 0.239 0.033 0.166 0.158 0.022 0.017 0.011 0.286 -0.212 -0.232 0.419 -0.314 0.102 -0.057 -0.030 0.018 -0.255 -0.260 0.172 0.044 0.053 -0.078 -0.152 0.236 0.122 0.131 -0.217 -0.049 -0.058 -0.127 0.082 0.263 0.249 -0.186 0.118 -0.184 -0.147 0.046 0.050 -0.008 0.089 0.200 -0.017 0.461 0.128 -0.346 0.007 0.003 0.041 -0.036 -0.001 -0.012 0.268 0.095 -0.138 -0.004 0.001 0.001 0.093 0.095 0.018 -0.079 -0.101 0.025 -0.040 -0.048 0.044 -0.096 -0.040 0.006 -0.014 0.000 -0.037 -0.462 -0.755 0.232 0.035 0.064 -0.049 -0.036 0.016 0.004 -0.160 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0.054 -0.002 0.001 -0.005 0.027 0.069 0.082 -0.083 -0.334 0.348 0.296 0.007 0.003 0.009 -0.109 -0.171 0.081 0.315 0.033 -0.300 -0.007 0.004 0.013 -0.042 0.047 -0.112 0.000 0.021 0.011 0.042 -0.137 0.006 -0.259 0.505 0.111 0.026 -0.030 0.060 0.157 0.267 -0.511 0.108 -0.067 -0.062 0.006 -0.054 0.029 -0.129 -0.408 0.173 -0.148 -0.001 0.083 -0.115 -0.028 0.033 -0.082 0.070 -0.088 0.053 0.025 -0.059 0.417 -0.650 -0.333 -0.078 -0.182 -0.096 -0.009 -0.048 0.044 0.024 0.038 0.106 0.219 -0.062 -0.035 0.069 0.100 0.006 -0.161 -0.257 0.115 -0.105 0.010 -0.037 0.017 0.010 0.022 -0.004 -0.010 -0.010 -0.163 -0.072 -0.286 -0.082 -0.055 0.002 -0.007 0.004 -0.015 -0.335 0.116 -0.140 0.005 -0.006 -0.004 0.004 -0.006 0.007 0.030 -0.005 0.015 0.522 -0.362 -0.084 0.225 -0.202 0.476 -0.011 -0.008 -0.024 -0.008 0.020 0.018 0.162 0.064 0.288 0.001 0.009 0.002 -0.002 0.009 -0.027 -0.263 0.096 -0.105 0.002 0.006 0.001 -0.005 -0.004 0.003 0.020 -0.008 0.012 0.493 -0.317 -0.059 -0.287 0.210 -0.566 -0.007 -0.006 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0.018 0.045 -0.146 -0.002 0.002 -0.191 -0.009 -0.123 -0.024 -0.001 0.042 0.282 -0.347 -0.180 0.035 0.021 0.055 -0.005 0.006 0.003 -0.121 -0.116 0.426 -0.060 0.015 -0.030 0.226 -0.442 -0.202 -0.020 0.346 -0.361 -0.005 0.046 -0.017 0.014 -0.039 -0.034 -0.008 0.047 -0.029 0.010 -0.004 -0.037 -0.266 0.336 0.171 -0.035 -0.022 -0.059 0.290 0.198 -0.023 -0.112 -0.105 0.397 -0.060 0.017 -0.031 0.212 -0.403 -0.186 0.021 -0.326 0.339 -0.014 0.031 -0.016 0.015 -0.036 -0.036 0.012 -0.048 0.023 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.001 0.015 0.003 -0.001 -0.001 0.000 0.000 0.000 -0.001 0.005 0.015 0.058 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.077 -0.248 -0.930 0.013 -0.248 -0.049 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.003 0.059 0.012 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.004 -0.015 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.020 0.065 0.244 0.050 -0.946 -0.187 -75.751373 -58.574542 -44.515153 106.408450 111.133154 130.947472 164.478939 176.447283 202.846165 228.467779 230.750563 252.526342 257.472910 317.911778 318.575038 359.260150 655.962555 666.132855 736.036907 740.210022 806.490685 916.852879 917.541266 974.443482 981.555655 3627.218448 3628.718997 790.730094 523.251082 1132.306823 1632.017099 698.789677 3586.767251 921.668874 3184.566287 138.032385 895.231718 83.617642 217.277574 398.391068 83.137489 196.067814 292.477885 5281.075454 925.575515 517.779629 26.257761 6879.162328 1224.328768 2119.608426 304.041111 323.465263 543.797126 314.041255 -15.014015 -7.682403 -12.634267 43.529020 19.465618 117.727626 37.998223 140.845618 7.018202 51.267069 4.836362 13.753070 25.711014 6.624935 15.656552 26.337840 868.319375 154.543514 95.526226 4.871814 1390.634449 281.368696 487.482818 74.262067 79.583063 494.411643 285.639400 -75.751 -58.575 -44.515 62.179 -31.317 36.459 -0.094 0.084 0.046 -0.083 -0.030 0.103 -0.010 -0.007 -0.020 15.439 7.716 12.706 0.00231736 -0.00078191 0.00200840 15.838316 21.067016 39.925890 1.000000 298.150000 968.2580 7040.0293 7094.6120 1 NOSYM 298.15 44.405 32.248 39.141 115.794 0.889 0.889 31.075 32.853 2.981 2.981 33.014 38.975 479.6758 AuxInfo=1/1/N:3;6;2;4;5;7;8;1;9/rA:11nWO1OOO1OO1O1WHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0631,3.0145,-.5351;-2.0641,4.2902,.072;-1.9208,2.3446,-2.0754;.69,3.6678,-.8784;2.4187,5.4838,-2.4444;3.5241,4.655,.1078;1.2081,6.5024,-.1375;-.9671,1.7922,.6855;1.9444,5.0966,-.8234;3.5863,4.9113,1.0529;-1.8594,1.3816,-2.253;/R:/0/N:3,2,8,6,5,7,4,1,9/E:(1,4)(2,3,5,6)(8,9)/CRV:2.1,3.1,5.1,6.1 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 -9.267 -9.214 -8.878 -8.635 -8.474 -8.425 -8.186 -8.043 -7.552 -7.551 -3.153 -3.042 -2.451 -2.189 -1.999 -1.292 -1.001 -0.691 -0.590 -0.338 A A A A A A A A A A A A A A A A A A A A 0.00000000011273 0.00006735806613 0.00009282532677 1 2 3 4 5 6 7 8 9 10 11 74 74 8 8 8 8 8 8 8 1 1 -1.063080 3.014454 -0.535104 1.944433 5.096646 -0.823394 -2.064088 4.290249 0.072013 -1.920785 2.344643 -2.075449 0.690035 3.667804 -0.878356 2.418732 5.483791 -2.444359 3.524095 4.654996 0.107793 1.208060 6.502400 -0.137483 -0.967114 1.792233 0.685470 3.586302 4.911261 1.052863 -1.859387 1.381607 -2.253020 1 3 -3 -1.063080 3.014454 -0.535104 Rho 0.4361416E+07 3,-3 2 3 -3 1.944433 5.096646 -0.823394 Rho 0.4361416E+07 3,-3 3 3 -3 -2.064088 4.290249 0.072013 Rho 0.3193720E+03 3,-3 4 3 -3 -1.920785 2.344643 -2.075449 Rho 0.3187104E+03 3,-3 5 3 -3 0.690035 3.667804 -0.878356 Rho 0.3187686E+03 3,-3 6 3 -3 2.418732 5.483791 -2.444359 Rho 0.3193669E+03 3,-3 7 3 -3 3.524095 4.654996 0.107793 Rho 0.3187109E+03 3,-3 8 3 -3 1.208060 6.502400 -0.137483 Rho 0.3193829E+03 3,-3 9 3 -3 -0.967114 1.792233 0.685470 Rho 0.3193776E+03 3,-3 10 3 -3 3.586302 4.911261 1.052863 Rho 0.4524318E+00 3,-3 11 3 -3 -1.859387 1.381607 -2.253020 Rho 0.4523886E+00 3,-3 12 3 -1 -1.511831 2.630182 -1.347094 Rho 0.1645097E+00 |GRAD(Rho)| 0.1780144E-15 GRAD(Rho)x -0.1014407E-15 GRAD(Rho)y 0.3983088E-16 GRAD(Rho)z 0.1407565E-15 Laplacian 0.6357635E+00 (-1/4)Del**2(Rho)) -0.1589409E+00 Diamond 0.1465455E+01 Metallicity 0.5353489E+01 Ellipticity 0.1055208E+00 Gb(Abramov) 0.2477753E+00 Vb(Abramov) -0.3366097E+00 Hb(Abramov) -0.8883440E-01 Ex_ueg -0.6657439E-01 Ec_ueg -0.9378725E-02 Delta_ex -0.7008091E-01 Delta_ec 0.1616855E-01 Delta_et -0.2189294E+00 Pxc 0.7098447E+01 Qxc -0.4334398E+01 3,-1 13 3 -1 -1.606591 3.705254 -0.203544 Rho 0.2478362E+00 |GRAD(Rho)| 0.1402415E-14 GRAD(Rho)x -0.3755676E-15 GRAD(Rho)y -0.1333243E-14 GRAD(Rho)z -0.2194967E-15 Laplacian 0.8845795E+00 (-1/4)Del**2(Rho)) -0.2211449E+00 Diamond 0.3264368E+01 Metallicity 0.7617587E+01 Ellipticity 0.1496761E-01 Gb(Abramov) 0.4281949E+00 Vb(Abramov) -0.6352450E+00 Hb(Abramov) -0.2070501E+00 Ex_ueg -0.1149753E+00 Ec_ueg -0.1498248E-01 Delta_ex -0.1078412E+00 Delta_ec 0.1946814E-01 Delta_et -0.2704477E+00 Pxc 0.7673982E+01 Qxc -0.5539368E+01 3,-1 14 3 -1 1.267382 4.343068 -0.848035 Rho 0.1510889E+00 |GRAD(Rho)| 0.6813489E-12 GRAD(Rho)x 0.4565978E-12 GRAD(Rho)y 0.5054681E-12 GRAD(Rho)z 0.1602363E-13 Laplacian 0.6460720E+00 (-1/4)Del**2(Rho)) -0.1615180E+00 Diamond 0.1329457E+01 Metallicity 0.4571440E+01 Ellipticity 0.1385118E-01 Gb(Abramov) 0.2307403E+00 Vb(Abramov) -0.2999626E+00 Hb(Abramov) -0.6922230E-01 Ex_ueg -0.5943309E-01 Ec_ueg -0.8513253E-02 Delta_ex -0.6959207E-01 Delta_ec 0.1651733E-01 Delta_et -0.2204586E+00 Pxc 0.6981243E+01 Qxc -0.4213277E+01 3,-1 15 3 -1 1.545067 5.860749 -0.453415 Rho 0.2493937E+00 |GRAD(Rho)| 0.1313919E-14 GRAD(Rho)x 0.7942323E-15 GRAD(Rho)y -0.8775532E-15 GRAD(Rho)z -0.5705072E-15 Laplacian 0.8972806E+00 (-1/4)Del**2(Rho)) -0.2243201E+00 Diamond 0.3349481E+01 Metallicity 0.7588582E+01 Ellipticity 0.1345438E-01 Gb(Abramov) 0.4332587E+00 Vb(Abramov) -0.6421973E+00 Hb(Abramov) -0.2089386E+00 Ex_ueg -0.1159397E+00 Ec_ueg -0.1509089E-01 Delta_ex -0.1096359E+00 Delta_ec 0.1982944E-01 Delta_et -0.2760617E+00 Pxc 0.7682765E+01 Qxc -0.5528947E+01 3,-1 16 3 -1 -1.012259 2.352779 0.128831 Rho 0.2487480E+00 |GRAD(Rho)| 0.1361393E-10 GRAD(Rho)x 0.7514507E-12 GRAD(Rho)y -0.9609511E-11 GRAD(Rho)z 0.9614146E-11 Laplacian 0.8919188E+00 (-1/4)Del**2(Rho)) -0.2229797E+00 Diamond 0.3315221E+01 Metallicity 0.7601285E+01 Ellipticity 0.1387611E-01 Gb(Abramov) 0.4311418E+00 Vb(Abramov) -0.6393040E+00 Hb(Abramov) -0.2081622E+00 Ex_ueg -0.1155397E+00 Ec_ueg -0.1504593E-01 Delta_ex -0.1088872E+00 Delta_ec 0.1969123E-01 Delta_et -0.2739567E+00 Pxc 0.7679131E+01 Qxc -0.5529731E+01 3,-1 17 3 -1 -0.132259 3.373371 -0.713131 Rho 0.1510534E+00 |GRAD(Rho)| 0.2727614E-15 GRAD(Rho)x -0.2634069E-15 GRAD(Rho)y -0.9134403E-17 GRAD(Rho)z 0.7022920E-16 Laplacian 0.6463514E+00 (-1/4)Del**2(Rho)) -0.1615879E+00 Diamond 0.1329478E+01 Metallicity 0.4567677E+01 Ellipticity 0.1301995E-01 Gb(Abramov) 0.2307388E+00 Vb(Abramov) -0.2998897E+00 Hb(Abramov) -0.6915091E-01 Ex_ueg -0.5941451E-01 Ec_ueg -0.8510982E-02 Delta_ex -0.6961640E-01 Delta_ec 0.1652228E-01 Delta_et -0.2205102E+00 Pxc 0.6980922E+01 Qxc -0.4213486E+01 3,-1 18 3 -1 2.774824 4.875717 -0.303692 Rho 0.1644581E+00 |GRAD(Rho)| 0.4219237E-15 GRAD(Rho)x 0.3703093E-15 GRAD(Rho)y -0.1626439E-15 GRAD(Rho)z 0.1201567E-15 Laplacian 0.6354278E+00 (-1/4)Del**2(Rho)) -0.1588570E+00 Diamond 0.1464170E+01 Metallicity 0.5353515E+01 Ellipticity 0.1064669E+00 Gb(Abramov) 0.2476451E+00 Vb(Abramov) -0.3364333E+00 Hb(Abramov) -0.8878819E-01 Ex_ueg -0.6654652E-01 Ec_ueg -0.9375375E-02 Delta_ex -0.7003882E-01 Delta_ec 0.1616193E-01 Delta_et -0.2188326E+00 Pxc 0.7098012E+01 Qxc -0.4333568E+01 3,-1 19 3 -1 3.568937 4.855800 0.842700 Rho 0.3296052E+00 |GRAD(Rho)| 0.2661932E-15 GRAD(Rho)x -0.7942289E-16 GRAD(Rho)y 0.1620520E-15 GRAD(Rho)z 0.1956782E-15 Laplacian -0.1763606E+01 (-1/4)Del**2(Rho)) 0.4409016E+00 Diamond 0.6352072E+01 Metallicity -0.6145183E+01 Ellipticity 0.2489083E-02 Gb(Abramov) 0.1576358E+00 Vb(Abramov) -0.7561731E+00 Hb(Abramov) -0.5985374E+00 Ex_ueg -0.1681552E+00 Ec_ueg -0.2085393E-01 Delta_ex 0.1777933E+00 Delta_ec 0.6131987E-01 Delta_et -0.1474157E+01 Pxc 0.8063478E+01 Qxc 0.2899440E+01 3,-1 20 3 -1 2.200824 5.309024 -1.702434 Rho 0.2471664E+00 |GRAD(Rho)| 0.1224750E-13 GRAD(Rho)x -0.3197610E-14 GRAD(Rho)y -0.2972693E-14 GRAD(Rho)z 0.1144289E-13 Laplacian 0.8793128E+00 (-1/4)Del**2(Rho)) -0.2198282E+00 Diamond 0.3230670E+01 Metallicity 0.7628731E+01 Ellipticity 0.1531487E-01 Gb(Abramov) 0.4260538E+00 Vb(Abramov) -0.6322794E+00 Hb(Abramov) -0.2062256E+00 Ex_ueg -0.1145612E+00 Ec_ueg -0.1493591E-01 Delta_ex -0.1071042E+00 Delta_ec 0.1933406E-01 Delta_et -0.2684102E+00 Pxc 0.7670186E+01 Qxc -0.5539664E+01 3,-1 21 3 -1 -1.870824 1.595167 -2.210450 Rho 0.3295964E+00 |GRAD(Rho)| 0.8494686E-15 GRAD(Rho)x 0.2971335E-15 GRAD(Rho)y 0.6828212E-15 GRAD(Rho)z 0.4087343E-15 Laplacian -0.1763527E+01 (-1/4)Del**2(Rho)) 0.4408818E+00 Diamond 0.6350213E+01 Metallicity -0.6145186E+01 Ellipticity 0.2517558E-02 Gb(Abramov) 0.1576289E+00 Vb(Abramov) -0.7561396E+00 Hb(Abramov) -0.5985107E+00 Ex_ueg -0.1681493E+00 Ec_ueg -0.2085328E-01 Delta_ex 0.1777883E+00 Delta_ec 0.6130858E-01 Delta_et -0.1473901E+01 Pxc 0.8063443E+01 Qxc 0.2899892E+01 3,-1 1 2 3 4 5 6 7 8 9 10 13 12 17 16 21 14 20 18 19 15 1 1 1 1 3 4 5 6 6 7 2 3 4 8 11 9 9 9 10 9 1.731548 1.885993 1.902131 1.729981 0.981192 1.902136 1.732735 1.886131 0.981172 1.728833 1.731619 1.887260 1.902337 1.730046 0.981419 1.902350 1.732807 1.887395 0.981403 1.728897 21 23 23 21 17 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 11 W O O O O O O O W H H 2.4581 -0.7664 -0.7577 -1.0274 -0.7673 -0.7581 -0.7642 -0.7664 2.4560 0.3469 0.3465 2.0881 1.9731 1.8880 1.9332 1.9726 1.8877 1.9734 1.9732 2.0873 0.5605 0.5607 6.1085 4.7556 4.8366 5.0643 4.7573 4.8373 4.7523 4.7551 6.1103 0.0926 0.0928 3.3198 0.0377 0.0331 0.0299 0.0374 0.0331 0.0384 0.0382 3.3209 0.0000 0.0000 14.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0255 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 W O O O O O O O W H H 2.451526 -0.794501 -0.536291 -0.949563 -0.795566 -0.536202 -0.788650 -0.789817 2.451567 0.143692 0.143804 1.949290 -0.660195 -0.702456 -0.696979 -0.661997 -0.701411 -0.669689 -0.671046 1.950452 0.431435 0.432596 0.469765 -0.303416 -0.360076 0.008954 -0.385234 -0.453887 -0.366928 -0.287296 0.812346 0.433998 0.431774 2.21488603 -4.58740773 0.13318456 5.09585791 14.29487511 13.06912983 18.22518331 -28.58024330 18.03614125 14.28536820 -65.4196 72.6233 -23.3097 -65.0551 -1.2926 -82.4538 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 0 Mar05-2024 10:43:04 Nodes: 1 Procs: 1 Mar05-2024 10:43:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 10:43:05 Nodes: 1 Procs: 1 Mar05-2024 10:43:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar05-2024 10:43:08 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -3.02899020 -3.02951549 -3.02976639 -3.03003518 -3.03007430 -3.03012067 GEOMETRY CONVERGED