ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 11:09:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.00 0.37 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 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 11:09:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 0 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 Oct30-2023 11:09:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 11:09:01 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 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 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 0 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 Oct30-2023 11:09:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 11:09:01 Nodes: 1 Procs: 1 Oct30-2023 11:09:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 11:09:04 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.6968;.9536,1.0392,.2982;1.1083,-1.1175,-1.7692;-.9536,-1.0392,.2982;-1.1083,1.1175,-1.7692;1.991,-.747,-1.9868;-1.991,.747,-1.9868;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 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 Oct30-2023 11:09:02 1 1 Tungsten TZP 4d t21.O ADF 2019 Oct30-2023 11:09:01 1 1 Oxygen TZP 1s t21.H ADF 2019 Oct30-2023 11:09:00 1 1 Hydrogen TZP 1 1 -1.77703008 0.02879022 0.00100000 F 0.00812669 0.00066667 F 0.02879022 0.00812669 0.00961476 0.01000000 T 0.00397590 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7064;.9517,1.0446,.2993;1.111,-1.1174,-1.7674;-.9517,-1.0446,.2993;-1.111,1.1174,-1.7674;1.9959,-.7539,-1.9848;-1.9959,.7539,-1.9848;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 2 2 -1.77729545 0.00401245 0.00100000 F 0.00207061 0.00066667 F 0.00401245 0.00207061 0.00549406 0.01000000 T 0.00290244 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7096;.9492,1.0468,.2964;1.1126,-1.116,-1.7637;-.9492,-1.0468,.2964;-1.1126,1.116,-1.7637;1.9996,-.7594,-1.9841;-1.9996,.7594,-1.9841;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 3 3 -1.77737518 0.00182978 0.00100000 F 0.00094186 0.00066667 F 0.00182978 0.00094186 0.00623326 0.01000000 T 0.00306453 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7094;.9462,1.0497,.2956;1.1144,-1.1139,-1.7598;-.9462,-1.0497,.2956;-1.1144,1.1139,-1.7598;2.0027,-.7656,-1.9873;-2.0027,.7656,-1.9873;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 4 4 -1.77742405 0.00128345 0.00100000 F 0.00040396 0.00066667 T 0.00128345 0.00040396 0.00512222 0.01000000 T 0.00258018 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7072;.9435,1.0518,.2978;1.1154,-1.1126,-1.758;-.9435,-1.0518,.2978;-1.1154,1.1126,-1.758;2.0037,-.7697,-1.9924;-2.0037,.7697,-1.9924;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 5 5 CONVERGED -1.77745326 0.00016067 0.00100000 T 0.00008008 0.00066667 T 0.00016067 0.00008008 0.00055131 0.01000000 T 0.00028255 0.00666667 T C(2) 0 W O O O O H H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 66.27 22.98 94.89 0.831168 128.372 145.480 177.086 210.194 234.399 258.952 312.066 648.251 666.963 736.296 738.396 913.292 966.745 3633.303 3637.842 W O O O O H H -0.000 -0.000 0.000 0.028 -0.042 0.016 0.012 0.065 -0.054 -0.028 0.042 0.016 -0.012 -0.065 -0.054 0.299 -0.249 0.582 -0.299 0.249 0.582 0.013 0.004 0.000 -0.030 0.015 0.017 -0.062 -0.010 -0.059 -0.030 0.015 -0.017 -0.062 -0.010 0.059 0.240 -0.402 0.522 0.240 -0.402 -0.522 -0.000 -0.000 0.058 0.006 0.042 0.021 -0.212 0.169 -0.325 -0.006 -0.042 0.021 0.212 -0.169 -0.325 -0.259 0.204 -0.457 0.259 -0.204 -0.457 0.042 0.032 0.000 -0.075 0.001 0.172 -0.148 -0.176 0.010 -0.075 0.001 -0.172 -0.148 -0.176 -0.010 -0.313 -0.126 -0.544 -0.313 -0.126 0.544 -0.044 0.069 -0.000 0.298 -0.293 0.064 -0.048 -0.089 0.204 0.298 -0.293 -0.064 -0.048 -0.089 -0.204 0.075 -0.242 0.449 0.075 -0.242 -0.449 -0.000 0.000 -0.010 -0.230 0.134 0.061 -0.140 -0.132 -0.020 0.230 -0.134 0.061 0.140 0.132 -0.020 0.095 -0.553 0.271 -0.095 0.553 0.271 0.000 0.000 0.055 0.170 0.310 -0.397 -0.062 -0.021 0.056 -0.170 -0.310 -0.397 0.062 0.021 0.056 0.098 -0.206 0.395 -0.098 0.206 0.395 0.038 -0.040 0.000 -0.016 -0.007 -0.015 -0.196 0.268 0.222 -0.016 -0.007 0.015 -0.196 0.268 -0.222 -0.061 -0.489 -0.310 -0.061 -0.489 0.310 0.000 -0.000 -0.036 0.020 0.005 0.024 -0.162 0.238 0.202 -0.020 -0.005 0.024 0.162 -0.238 0.202 -0.021 -0.531 -0.304 0.021 0.531 -0.304 0.013 -0.009 0.000 0.005 0.018 0.016 -0.069 0.001 0.025 0.005 0.018 -0.016 -0.069 0.001 -0.025 -0.176 0.560 0.387 -0.176 0.560 -0.387 -0.000 0.000 0.012 0.014 -0.001 -0.007 0.079 -0.011 -0.040 -0.014 0.001 -0.007 -0.079 0.011 -0.040 0.179 -0.547 -0.401 -0.179 0.547 -0.401 0.066 0.071 -0.000 -0.354 -0.394 -0.359 -0.020 -0.030 0.005 -0.354 -0.394 0.359 -0.020 -0.030 -0.005 -0.113 0.263 0.054 -0.113 0.263 -0.054 -0.000 -0.000 -0.066 0.369 0.413 0.419 0.046 -0.057 -0.044 -0.369 -0.413 0.419 -0.046 0.057 -0.044 0.039 0.069 0.041 -0.039 -0.069 0.041 0.000 0.000 0.000 -0.000 0.000 0.000 0.040 0.015 -0.011 -0.000 0.000 -0.000 0.040 0.015 0.011 -0.642 -0.236 0.174 -0.642 -0.236 -0.174 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 -0.040 -0.014 0.011 0.000 0.001 -0.000 0.040 0.014 0.011 0.642 0.236 -0.173 -0.642 -0.236 -0.173 128.371969 145.480264 177.086217 210.193674 234.398539 258.951646 312.066458 648.251246 666.962613 736.295727 738.396450 913.291857 966.745393 3633.303240 3637.842421 6238.932482 4976.303969 1.732466 23.561749 256.723927 99.320008 381.548389 2791.171191 1761.723977 155.416893 64.892241 1850.896906 424.185939 599.496073 138.985985 200.751389 181.463403 0.076900 1.241381 15.083402 6.446641 29.845220 453.531968 294.521786 28.683264 12.010482 423.711142 102.788955 545.966580 126.733948 1.000000 298.150000 486.0743 544.7712 565.0819 2 C(2 298.15 42.449 25.129 16.457 84.035 0.889 0.889 21.938 23.716 2.981 2.981 16.956 22.918 247.83760000000004 AuxInfo=1/1/N:3;5;2;4;1/rA:7nWO1OO1OHH/rB:s1;s1;s1;s1;s3;s5;/rC:0,0,-.7072;.9435,1.0518,.2978;1.1154,-1.1126,-1.758;-.9435,-1.0518,.2978;-1.1154,1.1126,-1.758;2.0037,-.7697,-1.9924;-2.0037,.7697,-1.9924;/R:/0/N:3,5,2,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2.000 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 -35.208 -35.195 -25.292 -23.111 -13.209 -10.387 -10.146 -9.745 -8.667 -8.237 -2.591 -2.420 -1.064 -0.315 1.310 3.615 4.213 4.745 4.908 6.696 -35.205 -35.201 -35.184 -25.100 -22.810 -13.048 -10.332 -9.443 -8.547 -7.908 -7.439 -1.163 -0.540 0.371 4.200 4.683 5.042 6.262 7.789 11.746 12.784 A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B A B A B A B A B B A B A B A B A B A B A A B A B A B B A A B A B A B A A B A B A A B B A A B A B B B A B A B A A B A A B A B B A B A B A B A A A B A B B B A A B B A A A B B B A A B A B A B A A B B A B B A B A B A A B B A B A B A A B A B A B A B B A B B A B A B A B A A 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 18 20 19 21 22 20 21 23 24 22 25 23 24 25 26 26 27 27 28 29 28 30 31 29 32 30 31 33 32 34 33 35 34 36 37 38 35 39 36 37 38 40 41 39 40 42 43 44 41 42 43 45 46 44 47 45 48 46 49 50 47 48 51 49 50 52 51 53 52 54 55 53 54 56 55 57 56 58 59 57 60 58 61 59 62 60 61 63 62 63 64 64 65 65 66 66 67 68 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -80.3361 -45.2612 -45.1492 -45.0834 -35.2381 -35.2158 -35.2083 -35.2050 -35.2012 -35.1947 -35.1838 -25.2919 -25.0999 -23.1107 -22.8105 -13.2090 -13.0480 -10.3871 -10.3321 -10.1461 -9.7455 -9.4428 -8.6669 -8.5473 -8.2367 -7.9080 -7.4394 -2.5912 -2.4201 -1.1633 -1.0644 -0.5405 -0.3148 0.3714 1.3102 3.6150 4.1996 4.2131 4.6834 4.7445 4.9078 5.0424 6.2617 6.6961 7.3571 7.7891 11.5953 11.7463 12.7841 12.9653 13.1358 14.2526 14.4825 15.0037 16.1686 17.4314 17.9354 18.0291 18.8349 20.7656 21.3108 22.4789 24.3765 24.9037 25.9114 26.1263 29.2457 29.6394 30.6814 30.7329 31.2083 31.5553 31.9311 32.8648 32.8678 33.6935 36.3056 36.5770 36.8327 37.4169 39.8495 41.6335 41.6924 42.7812 44.1189 45.4873 46.2119 47.6595 48.8732 50.6910 53.3361 55.6621 56.3413 57.6331 60.3702 64.4424 65.1775 67.4521 70.1626 70.3574 72.9784 77.0629 77.1396 80.3496 82.5189 83.5876 96.6230 113.8986 116.1255 116.6774 118.1713 123.9225 125.5938 127.9085 129.5836 133.1754 134.2244 142.1221 145.2552 145.6683 146.4250 149.0852 476.3338 477.6213 478.0837 480.2304 481.2704 484.1396 490.2917 912.1281 919.5630 943.2548 945.4498 82891.2626 0.00000000006190 0.00003457507760 0.00005361064698 1 2 3 4 5 6 7 74 8 8 8 8 1 1 0.000000 0.000000 -0.707227 0.943475 1.051824 0.297847 1.115387 -1.112601 -1.758024 -0.943475 -1.051824 0.297847 -1.115387 1.112601 -1.758024 2.003692 -0.769744 -1.992404 -2.003692 0.769744 -1.992404 1 3 -3 0.000000 0.000000 -0.707227 Rho 0.4361417E+07 3,-3 2 3 -3 0.943475 1.051824 0.297847 Rho 0.3193540E+03 3,-3 3 3 -3 1.115387 -1.112601 -1.758024 Rho 0.3187002E+03 3,-3 4 3 -3 -0.943475 -1.051824 0.297847 Rho 0.3193540E+03 3,-3 5 3 -3 -1.115387 1.112601 -1.758024 Rho 0.3187001E+03 3,-3 6 3 -3 2.003692 -0.769744 -1.992404 Rho 0.4544805E+00 3,-3 7 3 -3 -2.003692 0.769744 -1.992404 Rho 0.4544823E+00 3,-3 8 3 -1 1.804842 -0.843003 -1.938407 Rho 0.3303544E+00 |GRAD(Rho)| 0.7321727E-15 GRAD(Rho)x 0.6982542E-15 GRAD(Rho)y -0.1159940E-15 GRAD(Rho)z -0.1872521E-15 Laplacian -0.1753720E+01 (-1/4)Del**2(Rho)) 0.4384299E+00 Diamond 0.6345533E+01 Metallicity -0.6203259E+01 Ellipticity 0.1891268E-02 Gb(Abramov) 0.1609958E+00 Vb(Abramov) -0.7604215E+00 Hb(Abramov) -0.5994257E+00 Ex_ueg -0.1686651E+00 Ec_ueg -0.2090946E-01 Delta_ex 0.1769127E+00 Delta_ec 0.6105003E-01 Delta_et -0.1468759E+01 Pxc 0.8066452E+01 Qxc 0.2897831E+01 3,-1 9 3 -1 -0.510467 -0.569385 -0.160179 Rho 0.2460155E+00 |GRAD(Rho)| 0.4031712E-15 GRAD(Rho)x 0.2574438E-15 GRAD(Rho)y 0.3036308E-15 GRAD(Rho)z -0.6385951E-16 Laplacian 0.8839058E+00 (-1/4)Del**2(Rho)) -0.2209765E+00 Diamond 0.3234821E+01 Metallicity 0.7530283E+01 Ellipticity 0.1633378E-01 Gb(Abramov) 0.4246535E+00 Vb(Abramov) -0.6283306E+00 Hb(Abramov) -0.2036771E+00 Ex_ueg -0.1138505E+00 Ec_ueg -0.1485594E-01 Delta_ex -0.1075603E+00 Delta_ec 0.1951257E-01 Delta_et -0.2710808E+00 Pxc 0.7663637E+01 Qxc -0.5512359E+01 3,-1 10 3 -1 0.510467 0.569385 -0.160179 Rho 0.2460155E+00 |GRAD(Rho)| 0.1870014E-15 GRAD(Rho)x -0.7752046E-16 GRAD(Rho)y -0.1109681E-15 GRAD(Rho)z 0.1290201E-15 Laplacian 0.8839058E+00 (-1/4)Del**2(Rho)) -0.2209765E+00 Diamond 0.3234821E+01 Metallicity 0.7530283E+01 Ellipticity 0.1633378E-01 Gb(Abramov) 0.4246535E+00 Vb(Abramov) -0.6283306E+00 Hb(Abramov) -0.2036771E+00 Ex_ueg -0.1138505E+00 Ec_ueg -0.1485594E-01 Delta_ex -0.1075603E+00 Delta_ec 0.1951257E-01 Delta_et -0.2710808E+00 Pxc 0.7663637E+01 Qxc -0.5512359E+01 3,-1 11 3 -1 0.614461 -0.571450 -1.264827 Rho 0.1612618E+00 |GRAD(Rho)| 0.2838715E-15 GRAD(Rho)x -0.1569383E-15 GRAD(Rho)y 0.5922454E-16 GRAD(Rho)z 0.2290106E-15 Laplacian 0.6253009E+00 (-1/4)Del**2(Rho)) -0.1563252E+00 Diamond 0.1406399E+01 Metallicity 0.5265142E+01 Ellipticity 0.1040135E+00 Gb(Abramov) 0.2413959E+00 Vb(Abramov) -0.3264666E+00 Hb(Abramov) -0.8507067E-01 Ex_ueg -0.6482768E-01 Ec_ueg -0.9168288E-02 Delta_ex -0.6858109E-01 Delta_ec 0.1596900E-01 Delta_et -0.2156286E+00 Pxc 0.7070860E+01 Qxc -0.4294640E+01 3,-1 12 3 -1 -0.614461 0.571450 -1.264827 Rho 0.1612618E+00 |GRAD(Rho)| 0.2556935E-15 GRAD(Rho)x -0.1915785E-15 GRAD(Rho)y 0.9719872E-16 GRAD(Rho)z -0.1386695E-15 Laplacian 0.6253009E+00 (-1/4)Del**2(Rho)) -0.1563252E+00 Diamond 0.1406399E+01 Metallicity 0.5265142E+01 Ellipticity 0.1040135E+00 Gb(Abramov) 0.2413959E+00 Vb(Abramov) -0.3264666E+00 Hb(Abramov) -0.8507067E-01 Ex_ueg -0.6482768E-01 Ec_ueg -0.9168288E-02 Delta_ex -0.6858109E-01 Delta_ec 0.1596900E-01 Delta_et -0.2156286E+00 Pxc 0.7070860E+01 Qxc -0.4294640E+01 3,-1 13 3 -1 -1.804842 0.843003 -1.938407 Rho 0.3303544E+00 |GRAD(Rho)| 0.6611605E-15 GRAD(Rho)x 0.4307095E-15 GRAD(Rho)y 0.4429436E-15 GRAD(Rho)z -0.2354220E-15 Laplacian -0.1753720E+01 (-1/4)Del**2(Rho)) 0.4384299E+00 Diamond 0.6345533E+01 Metallicity -0.6203259E+01 Ellipticity 0.1891268E-02 Gb(Abramov) 0.1609958E+00 Vb(Abramov) -0.7604215E+00 Hb(Abramov) -0.5994257E+00 Ex_ueg -0.1686651E+00 Ec_ueg -0.2090946E-01 Delta_ex 0.1769127E+00 Delta_ec 0.6105003E-01 Delta_et -0.1468759E+01 Pxc 0.8066452E+01 Qxc 0.2897831E+01 3,-1 1 2 3 4 5 6 10 11 9 12 8 13 1 1 1 1 3 5 2 3 4 5 6 7 1.733970 1.893711 1.733970 1.893711 0.980598 0.980598 1.734038 1.894926 1.734036 1.894923 0.980809 0.980807 21 23 21 23 18 17 1 2 3 4 5 6 7 W O O O O H H 2.4085 -0.7813 -0.7720 -0.7813 -0.7720 0.3491 0.3491 2.1098 1.9704 1.8876 1.9704 1.8876 0.5583 0.5583 6.1232 4.7737 4.8517 4.7737 4.8517 0.0926 0.0926 3.3333 0.0372 0.0327 0.0372 0.0327 0.0000 0.0000 14.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 W O O O O H H 2.441794 -0.808497 -0.549899 -0.808497 -0.549899 0.137499 0.137499 1.924614 -0.678401 -0.715234 -0.678401 -0.715234 0.431327 0.431327 0.629559 -0.311919 -0.412066 -0.311919 -0.412066 0.409205 0.409205 0.00000000 0.00000000 -4.65585119 4.65585119 7.37368175 -4.39324160 -0.00000000 -10.31593392 0.00000000 2.94225217 -35.9726 42.4118 -15.4102 -38.6060 -0.7900 -48.3670 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 0 Oct30-2023 11:09:00 Nodes: 1 Procs: 1 Oct30-2023 11:09:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 11:09:01 Nodes: 1 Procs: 1 Oct30-2023 11:09:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 11:09:04 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -1.77703008 -1.77729545 -1.77737518 -1.77742405 -1.77745326 GEOMETRY CONVERGED