ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct20-2020 20:21:13 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.01 0.48 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 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct20-2020 20:21:13 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.03 0.81 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 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 0 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 Oct20-2020 20:21:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct20-2020 20:21:15 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) 1.22 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 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 0 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 Oct20-2020 20:21:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct20-2020 20:21:15 Nodes: 1 Procs: 1 Oct20-2020 20:21:16 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Oct20-2020 20:21:18 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 727.5134000000004 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952.882313 116.883858 212.894404 568.476689 1441.942585 35.627838 93.727355 213.521597 653.650711 440.865823 1082.635217 1082.011576 177.527749 76.308101 1565.740891 587.807597 226.761941 234.324113 61.269550 428.471550 852.454405 1987.905405 2089.630625 5678.059191 2133.225366 1622.213066 2944.650570 1289.713784 4995.816554 2026.351877 1276.598585 2096.852476 1845.537629 2024.194287 1277.809989 355.154915 792.489688 850.110422 1650.869051 190.484703 1.368358 2.089408 12.772526 1.835588 4.504394 14.020883 50.816688 1.356951 4.014460 9.829417 32.335062 22.790735 58.328173 59.871202 11.285017 5.211101 112.825315 42.927112 17.041277 18.227563 4.882407 35.134020 72.485037 228.097383 257.015423 784.517060 313.489821 248.170159 472.329019 212.657999 868.992913 357.137748 246.271449 444.481577 399.446827 441.324741 293.473069 82.350440 184.726411 210.452026 1313.010121 174.489694 1.000000 298.150000 5560.6702 8866.3034 12973.8665 1 NOSYM 298.15 45.643 34.813 63.960 144.416 0.889 0.889 43.740 45.517 2.981 2.981 55.250 61.212 727.5134000000004 AuxInfo=1/1/N:2;8;5;6;7;9;10;11;12;13;14;3;1;4/rA:16nWOWWO1O1O1OOO1O3O1OO1HH/rB:s1;;;s3;s1;s4;s4;s1s3;s1;s1s3s4;s3;s3s4;s4;s2;s8;/rC:13.8455,10.6685,2.4727;13.2641,11.3453,.7674;11.6641,11.5108,4.8143;9.8766,11.1852,2.1458;11.9326,13.0745,5.5703;13.9741,8.9276,2.3716;10.5348,11.689,.5784;8.3144,12.3481,2.1128;13.542,11.1601,4.3183;15.4929,11.2574,2.3528;11.6803,10.7692,2.8408;11.3888,10.3329,6.0808;9.9113,11.8078,4.0881;9.1983,9.5872,1.9505;12.275,11.4417,.6503;8.052,12.6413,3.0086;/R:/0/N:2,6,10,8,7,14,5,12,9,13,11,1,4,3/E:(1,4)(2,3,5,6)(7,8)(9,10)(12,13)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,11.3 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 -7.343 -7.251 -7.086 -6.922 -6.912 -6.830 -6.770 -6.628 -6.580 -6.571 -2.497 -2.118 -1.855 -1.730 -1.433 -1.354 -1.040 -0.676 -0.577 -0.417 A A A A A A A A A A A A A A A A A A A A 0.00000000017522 0.00010952836398 0.00012132921031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 74 74 74 8 8 8 8 8 8 8 8 8 8 8 1 1 13.845512 10.668493 2.472668 11.664103 11.510811 4.814265 9.876557 11.185179 2.145789 13.264141 11.345273 0.767438 11.932631 13.074466 5.570258 13.974113 8.927568 2.371589 10.534843 11.689047 0.578352 8.314396 12.348144 2.112793 13.541989 11.160104 4.318266 15.492942 11.257407 2.352789 11.680303 10.769185 2.840845 11.388793 10.332913 6.080823 9.911289 11.807812 4.088131 9.198276 9.587245 1.950524 12.275007 11.441689 0.650347 8.052022 12.641326 3.008599 1 3 -3 13.845512 10.668493 2.472668 Rho 0.4361416E+07 3,-3 2 3 -3 11.664103 11.510811 4.814265 Rho 0.4361416E+07 3,-3 3 3 -3 9.876557 11.185179 2.145789 Rho 0.4361416E+07 3,-3 4 3 -3 13.264141 11.345273 0.767438 Rho 0.3187054E+03 3,-3 5 3 -3 11.932631 13.074466 5.570258 Rho 0.3192543E+03 3,-3 6 3 -3 13.974113 8.927568 2.371589 Rho 0.3192765E+03 3,-3 7 3 -3 10.534843 11.689047 0.578352 Rho 0.3192218E+03 3,-3 8 3 -3 8.314396 12.348144 2.112793 Rho 0.3187083E+03 3,-3 9 3 -3 13.541989 11.160104 4.318266 Rho 0.3189332E+03 3,-3 10 3 -3 15.492942 11.257407 2.352789 Rho 0.3192673E+03 3,-3 11 3 -3 11.680303 10.769185 2.840845 Rho 0.3188190E+03 3,-3 12 3 -3 11.388793 10.332913 6.080823 Rho 0.3192695E+03 3,-3 13 3 -3 9.911289 11.807812 4.088131 Rho 0.3189657E+03 3,-3 14 3 -3 9.198276 9.587245 1.950524 Rho 0.3192867E+03 3,-3 15 3 -3 12.275007 11.441689 0.650347 Rho 0.4379096E+00 3,-3 16 3 -3 8.052022 12.641326 3.008599 Rho 0.4652719E+00 3,-3 17 3 -1 9.052186 11.806144 2.159103 Rho 0.1435821E+00 |GRAD(Rho)| 0.1155015E-11 GRAD(Rho)x -0.9405746E-12 GRAD(Rho)y 0.6509094E-12 GRAD(Rho)z -0.1602971E-12 Laplacian 0.5332576E+00 (-1/4)Del**2(Rho)) -0.1333144E+00 Diamond 0.1062054E+01 Metallicity 0.5087562E+01 Ellipticity 0.1379893E+00 Gb(Abramov) 0.2019171E+00 Vb(Abramov) -0.2705199E+00 Hb(Abramov) -0.6860275E-01 Ex_ueg -0.5552884E-01 Ec_ueg -0.8033947E-02 Delta_ex -0.5704389E-01 Delta_ec 0.1436876E-01 Delta_et -0.1915826E+00 Pxc 0.6911776E+01 Qxc -0.3969995E+01 3,-1 18 3 -1 11.672335 11.125845 3.780874 Rho 0.9800087E-01 |GRAD(Rho)| 0.5009684E-15 GRAD(Rho)x 0.7923718E-16 GRAD(Rho)y 0.2059137E-16 GRAD(Rho)z 0.4942336E-15 Laplacian 0.3694545E+00 (-1/4)Del**2(Rho)) -0.9236362E-01 Diamond 0.4411039E+00 Metallicity 0.3885397E+01 Ellipticity 0.9201017E-01 Gb(Abramov) 0.1213873E+00 Vb(Abramov) -0.1504110E+00 Hb(Abramov) -0.2902369E-01 Ex_ueg -0.3337016E-01 Ec_ueg -0.5204112E-02 Delta_ex -0.3570678E-01 Delta_ec 0.1011797E-01 Delta_et -0.1249080E+00 Pxc 0.6412268E+01 Qxc -0.3529048E+01 3,-1 19 3 -1 10.832461 10.973622 2.512771 Rho 0.1319185E+00 |GRAD(Rho)| 0.6401649E-12 GRAD(Rho)x -0.5855260E-12 GRAD(Rho)y 0.1283416E-12 GRAD(Rho)z -0.2247194E-12 Laplacian 0.5061372E+00 (-1/4)Del**2(Rho)) -0.1265343E+00 Diamond 0.8957345E+00 Metallicity 0.4654300E+01 Ellipticity 0.6655226E-01 Gb(Abramov) 0.1825110E+00 Vb(Abramov) -0.2384876E+00 Hb(Abramov) -0.5597667E-01 Ex_ueg -0.4959745E-01 Ec_ueg -0.7296291E-02 Delta_ex -0.5287677E-01 Delta_ec 0.1360340E-01 Delta_et -0.1783096E+00 Pxc 0.6797625E+01 Qxc -0.3887025E+01 3,-1 20 3 +1 10.818828 11.301866 3.470318 Rho 0.4517345E-01 |GRAD(Rho)| 0.5585387E-16 GRAD(Rho)x -0.6448912E-17 GRAD(Rho)y -0.5516465E-16 GRAD(Rho)z -0.5909903E-17 Laplacian 0.1829715E+00 (-1/4)Del**2(Rho)) -0.4574287E-01 Diamond 0.4620523E-01 Metallicity 0.2157920E+01 Ellipticity -0.4148789E+01 Gb(Abramov) 0.4694682E-01 Vb(Abramov) -0.4815077E-01 Hb(Abramov) -0.1203950E-02 Ex_ueg -0.1188218E-01 Ec_ueg -0.2149870E-02 Delta_ex -0.1297516E-01 Delta_ec 0.2408205E-02 Delta_et -0.2410841E-01 Pxc 0.5526929E+01 Qxc -0.5387896E+01 3,+1 21 3 +1 12.684544 10.959784 3.455359 Rho 0.4079899E-01 |GRAD(Rho)| 0.1185598E-15 GRAD(Rho)x 0.8734343E-16 GRAD(Rho)y 0.2091115E-16 GRAD(Rho)z 0.7739691E-16 Laplacian 0.1708654E+00 (-1/4)Del**2(Rho)) -0.4271634E-01 Diamond 0.3940477E-01 Metallicity 0.1950031E+01 Ellipticity -0.3867125E+01 Gb(Abramov) 0.4236059E-01 Vb(Abramov) -0.4200484E-01 Hb(Abramov) 0.3557514E-03 Ex_ueg -0.1037331E-01 Ec_ueg -0.1912974E-02 Delta_ex -0.1188140E-01 Delta_ec 0.2445369E-02 Delta_et -0.2409229E-01 Pxc 0.5422611E+01 Qxc -0.4858736E+01 3,+1 22 3 -1 10.236814 11.459228 1.302902 Rho 0.2223136E+00 |GRAD(Rho)| 0.5550208E-15 GRAD(Rho)x -0.3205715E-15 GRAD(Rho)y 0.4412432E-15 GRAD(Rho)z -0.1028908E-15 Laplacian 0.8374014E+00 (-1/4)Del**2(Rho)) -0.2093504E+00 Diamond 0.2702990E+01 Metallicity 0.6713612E+01 Ellipticity 0.2308921E-01 Gb(Abramov) 0.3738164E+00 Vb(Abramov) -0.5382825E+00 Hb(Abramov) -0.1644661E+00 Ex_ueg -0.9946566E-01 Ec_ueg -0.1322508E-01 Delta_ex -0.9919255E-01 Delta_ec 0.1893652E-01 Delta_et -0.2615019E+00 Pxc 0.7520987E+01 Qxc -0.5238161E+01 3,-1 23 3 -1 9.906587 11.513413 3.169198 Rho 0.1153262E+00 |GRAD(Rho)| 0.1815857E-12 GRAD(Rho)x -0.1344274E-12 GRAD(Rho)y 0.6468100E-13 GRAD(Rho)z -0.1035328E-12 Laplacian 0.4289256E+00 (-1/4)Del**2(Rho)) -0.1072314E+00 Diamond 0.6297775E+00 Metallicity 0.4389798E+01 Ellipticity 0.9216949E-01 Gb(Abramov) 0.1499416E+00 Vb(Abramov) -0.1926518E+00 Hb(Abramov) -0.4271022E-01 Ex_ueg -0.4145934E-01 Ec_ueg -0.6262465E-02 Delta_ex -0.4317282E-01 Delta_ec 0.1148926E-01 Delta_et -0.1464823E+00 Pxc 0.6620290E+01 Qxc -0.3757668E+01 3,-1 24 3 +1 11.785432 11.243737 1.460104 Rho 0.1392212E-01 |GRAD(Rho)| 0.2406769E-15 GRAD(Rho)x -0.2147232E-15 GRAD(Rho)y 0.4841133E-16 GRAD(Rho)z -0.9734287E-16 Laplacian 0.6161067E-01 (-1/4)Del**2(Rho)) -0.1540267E-01 Diamond 0.3287501E-02 Metallicity 0.9011552E+00 Ellipticity -0.1543847E+01 Gb(Abramov) 0.1258181E-01 Vb(Abramov) -0.9760953E-02 Hb(Abramov) 0.2820857E-02 Ex_ueg -0.2473578E-02 Ec_ueg -0.5490123E-03 Delta_ex -0.3211846E-02 Delta_ec 0.9097986E-03 Delta_et -0.6995206E-02 Pxc 0.4505506E+01 Qxc -0.3530283E+01 3,+1 25 3 -1 10.737034 11.662601 4.413104 Rho 0.1546634E+00 |GRAD(Rho)| 0.8332806E-13 GRAD(Rho)x -0.4149572E-13 GRAD(Rho)y -0.5799371E-13 GRAD(Rho)z -0.4310915E-13 Laplacian 0.5601313E+00 (-1/4)Del**2(Rho)) -0.1400328E+00 Diamond 0.1202149E+01 Metallicity 0.5482384E+01 Ellipticity 0.7726881E-01 Gb(Abramov) 0.2213075E+00 Vb(Abramov) -0.3025821E+00 Hb(Abramov) -0.8127467E-01 Ex_ueg -0.6131526E-01 Ec_ueg -0.8742706E-02 Delta_ex -0.6084270E-01 Delta_ec 0.1452241E-01 Delta_et -0.1951410E+00 Pxc 0.7013305E+01 Qxc -0.4189572E+01 3,-1 26 3 -1 12.651582 11.318933 4.533064 Rho 0.1334587E+00 |GRAD(Rho)| 0.2348554E-09 GRAD(Rho)x 0.2247355E-09 GRAD(Rho)y -0.4099515E-10 GRAD(Rho)z -0.5450160E-10 Laplacian 0.5035826E+00 (-1/4)Del**2(Rho)) -0.1258957E+00 Diamond 0.8997602E+00 Metallicity 0.4769294E+01 Ellipticity 0.6063534E-01 Gb(Abramov) 0.1840027E+00 Vb(Abramov) -0.2421097E+00 Hb(Abramov) -0.5810702E-01 Ex_ueg -0.5037106E-01 Ec_ueg -0.7393199E-02 Delta_ex -0.5271068E-01 Delta_ec 0.1341499E-01 Delta_et -0.1760207E+00 Pxc 0.6813161E+01 Qxc -0.3929236E+01 3,-1 27 3 -1 11.687428 11.522635 0.647398 Rho 0.3810713E-01 |GRAD(Rho)| 0.4523000E-15 GRAD(Rho)x -0.4515730E-15 GRAD(Rho)y -0.3377974E-17 GRAD(Rho)z -0.2541069E-16 Laplacian 0.1138803E+00 (-1/4)Del**2(Rho)) -0.2847007E-01 Diamond 0.6043359E-01 Metallicity 0.2611209E+01 Ellipticity 0.1589345E-01 Gb(Abramov) 0.3137027E-01 Vb(Abramov) -0.3427046E-01 Hb(Abramov) -0.2900195E-02 Ex_ueg -0.9470946E-02 Ec_ueg -0.1768883E-02 Delta_ex -0.1003107E-01 Delta_ec 0.5668836E-02 Delta_et -0.5579327E-01 Pxc 0.5354196E+01 Qxc -0.1769511E+01 3,-1 28 3 -1 14.734294 10.988964 2.408214 Rho 0.2328462E+00 |GRAD(Rho)| 0.2932237E-10 GRAD(Rho)x 0.2752127E-10 GRAD(Rho)y 0.9920974E-11 GRAD(Rho)z -0.1988837E-11 Laplacian 0.8916779E+00 (-1/4)Del**2(Rho)) -0.2229195E+00 Diamond 0.3009203E+01 Metallicity 0.6810627E+01 Ellipticity 0.2949050E-01 Gb(Abramov) 0.4016499E+00 Vb(Abramov) -0.5803803E+00 Hb(Abramov) -0.1787304E+00 Ex_ueg -0.1057980E+00 Ec_ueg -0.1394599E-01 Delta_ex -0.1067109E+00 Delta_ec 0.1956124E-01 Delta_et -0.2693157E+00 Pxc 0.7586262E+01 Qxc -0.5455222E+01 3,-1 29 3 -1 9.509060 10.319491 2.039548 Rho 0.2385267E+00 |GRAD(Rho)| 0.1395930E-12 GRAD(Rho)x 0.5499393E-13 GRAD(Rho)y 0.1272718E-12 GRAD(Rho)z 0.1624105E-13 Laplacian 0.8477276E+00 (-1/4)Del**2(Rho)) -0.2119319E+00 Diamond 0.2991320E+01 Metallicity 0.7457363E+01 Ellipticity 0.1490853E-01 Gb(Abramov) 0.4046968E+00 Vb(Abramov) -0.5974617E+00 Hb(Abramov) -0.1927649E+00 Ex_ueg -0.1092533E+00 Ec_ueg -0.1433733E-01 Delta_ex -0.1023402E+00 Delta_ec 0.1890767E-01 Delta_et -0.2624898E+00 Pxc 0.7620197E+01 Qxc -0.5412630E+01 3,-1 30 3 -1 11.514848 10.873596 5.500588 Rho 0.2353873E+00 |GRAD(Rho)| 0.1680250E-12 GRAD(Rho)x 0.3098983E-13 GRAD(Rho)y 0.1129169E-12 GRAD(Rho)z -0.1205064E-12 Laplacian 0.8437165E+00 (-1/4)Del**2(Rho)) -0.2109291E+00 Diamond 0.2928314E+01 Metallicity 0.7329172E+01 Ellipticity 0.1730843E-01 Gb(Abramov) 0.3982754E+00 Vb(Abramov) -0.5856216E+00 Hb(Abramov) -0.1873463E+00 Ex_ueg -0.1073402E+00 Ec_ueg -0.1412083E-01 Delta_ex -0.1014955E+00 Delta_ec 0.1887438E-01 Delta_et -0.2618127E+00 Pxc 0.7601549E+01 Qxc -0.5377420E+01 3,-1 31 3 -1 13.666048 10.930968 3.449265 Rho 0.1476931E+00 |GRAD(Rho)| 0.5480132E-15 GRAD(Rho)x 0.2141469E-15 GRAD(Rho)y 0.1460895E-15 GRAD(Rho)z 0.4828223E-15 Laplacian 0.5522821E+00 (-1/4)Del**2(Rho)) -0.1380705E+00 Diamond 0.1112567E+01 Metallicity 0.5148959E+01 Ellipticity 0.7026187E-01 Gb(Abramov) 0.2105336E+00 Vb(Abramov) -0.2829967E+00 Hb(Abramov) -0.7246307E-01 Ex_ueg -0.5765879E-01 Ec_ueg -0.8296006E-02 Delta_ex -0.5922705E-01 Delta_ec 0.1432094E-01 Delta_et -0.1907990E+00 Pxc 0.6950186E+01 Qxc -0.4135696E+01 3,-1 32 3 -1 13.916650 9.725432 2.417646 Rho 0.2373309E+00 |GRAD(Rho)| 0.3018072E-14 GRAD(Rho)x -0.6031146E-15 GRAD(Rho)y 0.2356730E-14 GRAD(Rho)z 0.1786291E-14 Laplacian 0.8424399E+00 (-1/4)Del**2(Rho)) -0.2106100E+00 Diamond 0.2961061E+01 Metallicity 0.7441571E+01 Ellipticity 0.3982340E-02 Gb(Abramov) 0.4016182E+00 Vb(Abramov) -0.5926264E+00 Hb(Abramov) -0.1910082E+00 Ex_ueg -0.1085236E+00 Ec_ueg -0.1425480E-01 Delta_ex -0.1016030E+00 Delta_ec 0.1887855E-01 Delta_et -0.2622968E+00 Pxc 0.7613124E+01 Qxc -0.5381924E+01 3,-1 33 3 -1 13.508908 11.027633 1.576969 Rho 0.1515279E+00 |GRAD(Rho)| 0.5813580E-15 GRAD(Rho)x 0.3636617E-15 GRAD(Rho)y 0.4305096E-15 GRAD(Rho)z -0.1427894E-15 Laplacian 0.5616053E+00 (-1/4)Del**2(Rho)) -0.1404013E+00 Diamond 0.1182011E+01 Metallicity 0.5284490E+01 Ellipticity 0.1168232E+00 Gb(Abramov) 0.2172591E+00 Vb(Abramov) -0.2941169E+00 Hb(Abramov) -0.7685779E-01 Ex_ueg -0.5966349E-01 Ec_ueg -0.8541395E-02 Delta_ex -0.6075629E-01 Delta_ec 0.1473937E-01 Delta_et -0.1977166E+00 Pxc 0.6985216E+01 Qxc -0.4122040E+01 3,-1 34 3 -1 12.710297 10.730050 2.650169 Rho 0.7485602E-01 |GRAD(Rho)| 0.5003057E-15 GRAD(Rho)x 0.4960428E-15 GRAD(Rho)y 0.1574401E-16 GRAD(Rho)z -0.6324117E-16 Laplacian 0.3071650E+00 (-1/4)Del**2(Rho)) -0.7679124E-01 Diamond 0.2636304E+00 Metallicity 0.2982767E+01 Ellipticity 0.3139460E-01 Gb(Abramov) 0.8936923E-01 Vb(Abramov) -0.1019472E+00 Hb(Abramov) -0.1257799E-01 Ex_ueg -0.2329990E-01 Ec_ueg -0.3829069E-02 Delta_ex -0.2788080E-01 Delta_ec 0.8859238E-02 Delta_et -0.1032297E+00 Pxc 0.6085003E+01 Qxc -0.3147088E+01 3,-1 35 3 -1 12.495906 11.417989 0.679421 Rho 0.3141501E+00 |GRAD(Rho)| 0.4037415E-14 GRAD(Rho)x 0.3176748E-14 GRAD(Rho)y 0.2372208E-14 GRAD(Rho)z -0.7626413E-15 Laplacian -0.1593991E+01 (-1/4)Del**2(Rho)) 0.3984976E+00 Diamond 0.5510289E+01 Metallicity -0.6276095E+01 Ellipticity 0.4587660E-02 Gb(Abramov) 0.1511697E+00 Vb(Abramov) -0.7008371E+00 Hb(Abramov) -0.5496674E+00 Ex_ueg -0.1577253E+00 Ec_ueg -0.1971577E-01 Delta_ex 0.1573586E+00 Delta_ec 0.5602314E-01 Delta_et -0.1318349E+01 Pxc 0.7999958E+01 Qxc 0.2808814E+01 3,-1 36 3 -1 11.809982 12.357484 5.220604 Rho 0.2315785E+00 |GRAD(Rho)| 0.2416001E-14 GRAD(Rho)x -0.2837899E-16 GRAD(Rho)y 0.1957093E-14 GRAD(Rho)z 0.1416348E-14 Laplacian 0.8541873E+00 (-1/4)Del**2(Rho)) -0.2135468E+00 Diamond 0.2891760E+01 Metallicity 0.7045153E+01 Ellipticity 0.2948691E-01 Gb(Abramov) 0.3931096E+00 Vb(Abramov) -0.5726723E+00 Hb(Abramov) -0.1795627E+00 Ex_ueg -0.1050306E+00 Ec_ueg -0.1385890E-01 Delta_ex -0.1022348E+00 Delta_ec 0.1904757E-01 Delta_et -0.2633866E+00 Pxc 0.7578569E+01 Qxc -0.5367341E+01 3,-1 37 3 -1 8.113063 12.573269 2.806634 Rho 0.3357192E+00 |GRAD(Rho)| 0.2616791E-13 GRAD(Rho)x 0.2134685E-13 GRAD(Rho)y 0.1338706E-13 GRAD(Rho)z -0.7061018E-14 Laplacian -0.1729397E+01 (-1/4)Del**2(Rho)) 0.4323493E+00 Diamond 0.6358785E+01 Metallicity -0.6461680E+01 Ellipticity 0.6363572E-02 Gb(Abramov) 0.1773843E+00 Vb(Abramov) -0.7871178E+00 Hb(Abramov) -0.6097336E+00 Ex_ueg -0.1723270E+00 Ec_ueg -0.2130791E-01 Delta_ex 0.1756332E+00 Delta_ec 0.6008055E-01 Delta_et -0.1455461E+01 Pxc 0.8087467E+01 Qxc 0.2923296E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 32 31 28 34 35 36 26 18 30 25 22 17 19 23 29 27 37 1 1 1 1 1 2 3 3 3 3 3 4 4 4 4 4 7 8 2 6 9 10 11 15 5 9 11 12 13 7 8 11 13 14 15 16 1.924535 1.748592 1.933918 1.753629 2.198596 1.000696 1.757455 1.973694 2.108236 1.751402 1.920375 1.773156 1.947800 1.977284 2.039993 1.746879 1.759131 0.978398 1.925724 1.748645 1.934391 1.753641 2.199207 1.000848 1.757467 1.974320 2.108316 1.751426 1.920754 1.773225 1.949136 1.977509 2.040213 1.746897 1.761450 0.978512 23 21 23 20 25 17 20 23 25 21 23 22 23 23 24 21 25 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 W O W W O O O O O O O O O O H H 2.3683 -0.8099 2.3381 2.4255 -0.8339 -0.8240 -0.8631 -0.8059 -1.0000 -0.8167 -1.1488 -0.8295 -1.0131 -0.8193 0.3165 0.3158 2.1188 1.8761 2.1135 2.1132 1.9573 1.9600 1.9600 1.8794 1.9387 1.9578 1.9249 1.9584 1.9392 1.9621 0.5319 0.5783 6.1146 4.9022 6.1302 6.1151 4.8438 4.8298 4.8691 4.8947 5.0270 4.8258 5.1883 4.8372 5.0405 4.8225 0.1516 0.1059 3.3714 0.0316 3.3914 3.3191 0.0328 0.0343 0.0340 0.0318 0.0342 0.0332 0.0357 0.0339 0.0334 0.0346 0.0000 0.0000 14.0269 0.0000 14.0268 14.0272 0.0000 0.0000 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 14 15 16 W O W W O O O O O O O O O O H H 2.433039 -0.634421 2.400544 2.444164 -0.890243 -0.868771 -0.815754 -0.605435 -0.975637 -0.866509 -1.042662 -0.878390 -0.979260 -0.863696 0.047647 0.095384 1.929153 -0.768590 1.897424 1.908691 -0.777789 -0.760434 -0.702670 -0.813467 -0.803259 -0.753818 -0.727455 -0.776701 -0.780463 -0.752354 0.304675 0.377059 1.906526 -0.506469 2.082777 2.011473 -0.791371 -0.734678 -0.610735 -0.841934 -0.833808 -0.757001 -0.914337 -0.770969 -0.921766 -0.738332 -0.006905 0.427531 -116.97780868 -103.99544704 -29.81719016 159.33588911 -619.02669295 -1413.31742274 -407.89019356 -251.87361726 -366.36416833 870.90031021 -100.2268 121.0275 -32.3826 -114.6576 -7.0448 -133.2843 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 0 Oct20-2020 20:21:13 Nodes: 1 Procs: 1 Oct20-2020 20:21:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct20-2020 20:21:15 Nodes: 1 Procs: 1 Oct20-2020 20:21:16 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct20-2020 20:21:18 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -4.71761946 -4.76720305 -4.81263514 -4.81920453 -4.83497726 -4.83942174 -4.84614980 -4.84931917 -4.85454919 -4.85813671 -4.86297440 -4.86757885 -4.86956188 -4.86057811 -4.86359797 -4.86567417 -4.86717254 -4.86794587 -4.86829451 -4.86833048 -4.86825138 -4.86816652 -4.86827352 -4.86865536 -4.86834341 -4.86851614 -4.86915783 -4.86938990 -4.86961849 -4.86998842 -4.87054303 -4.87125504 -4.87204219 -4.87301583 -4.87388724 -4.87464769 -4.87540853 -4.87607352 -4.87672937 -4.87729843 -4.87785829 -4.87834615 -4.87882739 -4.87926207 -4.87968335 -4.88004092 -4.88042694 -4.88074362 -4.88107176 -4.88135164 -4.88163693 -4.88187785 -4.88213889 -4.88236537 -4.88260564 -4.88350666 -4.88450778 -4.88571925 -4.88690445 -4.88828313 -4.88964094 -4.89194311 -4.89267766 -4.89395926 -4.89356334 -4.89420112 -4.89465574 -4.89548828 -4.89592374 -4.89608077 -4.89615488 -4.89648042 -4.89667168 -4.89682647 -4.89698179 -4.89713200 -4.89719564 -4.89713348 -4.89711620 -4.89725727 -4.89753939 -4.89762256 -4.89751782 -4.89746660 -4.89521652 -4.89774676 -4.89778000 -4.89779025 -4.89774176 -4.89777554 -4.89794389 -4.89796551 -4.89800002 -4.89799522 -4.89810842 GEOMETRY CONVERGED