ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:24:55 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.02 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:24:56 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.65 0.05 0.74 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 0 Apr24-2024 12:24:56 Nodes: 1 Procs: 1 Apr24-2024 12:24:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:24:57 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.29 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 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 0 Apr24-2024 12:24:56 Nodes: 1 Procs: 1 Apr24-2024 12:24:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 12:24:57 Nodes: 1 Procs: 1 Apr24-2024 12:24:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:24:59 Silicon (TZP, 1s frozen) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 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 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 0 Apr24-2024 12:24:56 Nodes: 1 Procs: 1 Apr24-2024 12:24:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 12:24:57 Nodes: 1 Procs: 1 Apr24-2024 12:24:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 12:24:59 Nodes: 1 Procs: 1 Apr24-2024 12:24:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 12:25:00 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1075.4741000000001 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 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 -6.586 -6.577 -6.558 -6.521 -6.493 -6.450 -6.359 -6.183 -5.486 -5.419 -3.192 -2.865 -2.533 -2.401 -2.165 -2.022 -1.787 -1.643 -1.357 -1.330 A A A A A A A A A A A A A A A A A A A A 0.00000000042888 0.00025459077433 0.00016518760949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 42 42 14 -2.600862 2.681923 1.787216 2.164978 1.266972 -0.097031 1.125292 -3.637839 1.674064 -1.471673 -0.882189 1.357317 1.541029 3.963615 0.446010 -3.754979 3.217491 -0.675620 4.244161 -0.595193 0.222078 -0.965278 -2.876121 -0.305548 0.941557 -4.817413 -0.830422 -0.992193 3.344347 -0.706442 -2.992280 0.570996 -0.260648 0.955029 -1.002516 0.401319 -3.741822 -2.182948 -0.335304 -1.778129 -1.009769 -2.072148 2.401140 -2.479192 -0.838118 1.258039 2.861562 -2.173493 0.541287 0.259533 2.855981 2.960718 -0.226624 -2.299561 -0.389402 1.298595 0.437049 0.847670 -3.260655 -0.015469 0.849798 2.645918 -0.479416 2.694681 -0.525711 -0.591834 -2.239277 -1.301795 -0.407430 -2.443129 2.336931 0.083201 -0.021155 -0.040119 1.419248 1 3 -3 -2.600862 2.681923 1.787216 Rho 0.3193901E+03 3,-3 2 3 -3 2.164978 1.266972 -0.097031 Rho 0.3188294E+03 3,-3 3 3 -3 1.125292 -3.637839 1.674064 Rho 0.3192648E+03 3,-3 4 3 -3 -1.471673 -0.882189 1.357317 Rho 0.3188386E+03 3,-3 5 3 -3 1.541029 3.963615 0.446010 Rho 0.3192742E+03 3,-3 6 3 -3 -3.754979 3.217491 -0.675620 Rho 0.3193694E+03 3,-3 7 3 -3 4.244161 -0.595193 0.222078 Rho 0.3192759E+03 3,-3 8 3 -3 -0.965278 -2.876121 -0.305548 Rho 0.3188912E+03 3,-3 9 3 -3 0.941557 -4.817413 -0.830422 Rho 0.3192425E+03 3,-3 10 3 -3 -0.992193 3.344347 -0.706442 Rho 0.3189895E+03 3,-3 11 3 -3 -2.992280 0.570996 -0.260648 Rho 0.3189677E+03 3,-3 12 3 -3 0.955029 -1.002516 0.401319 Rho 0.3186599E+03 3,-3 13 3 -3 -3.741822 -2.182948 -0.335304 Rho 0.3194086E+03 3,-3 14 3 -3 -1.778129 -1.009769 -2.072148 Rho 0.3193965E+03 3,-3 15 3 -3 2.401140 -2.479192 -0.838118 Rho 0.3189298E+03 3,-3 16 3 -3 1.258039 2.861562 -2.173493 Rho 0.3192744E+03 3,-3 17 3 -3 0.541287 0.259533 2.855981 Rho 0.3188332E+03 3,-3 18 3 -3 2.960718 -0.226624 -2.299561 Rho 0.3192783E+03 3,-3 19 3 -3 -0.389402 1.298595 0.437049 Rho 0.3186684E+03 3,-3 20 3 -3 0.847670 -3.260655 -0.015469 Rho 0.4361416E+07 3,-3 21 3 -3 0.849798 2.645918 -0.479416 Rho 0.4361415E+07 3,-3 22 3 -3 2.694681 -0.525711 -0.591834 Rho 0.4361416E+07 3,-3 23 3 -3 -2.239277 -1.301795 -0.407430 Rho 0.1240647E+06 3,-3 24 3 -3 -2.443129 2.336931 0.083201 Rho 0.1240651E+06 3,-3 25 3 -3 -0.021155 -0.040119 1.419248 Rho 0.1943427E+04 3,-3 26 3 -1 -1.555495 -2.113197 -0.343694 Rho 0.1062858E+00 |GRAD(Rho)| 0.5067951E-15 GRAD(Rho)x -0.3629570E-15 GRAD(Rho)y 0.3524877E-15 GRAD(Rho)z -0.2925567E-16 Laplacian 0.4312708E+00 (-1/4)Del**2(Rho)) -0.1078177E+00 Diamond 0.5782118E+00 Metallicity 0.3810555E+01 Ellipticity 0.1235853E-01 Gb(Abramov) 0.1403527E+00 Vb(Abramov) -0.1728877E+00 Hb(Abramov) -0.3253498E-01 Ex_ueg -0.3718363E-01 Ec_ueg -0.5707369E-02 Delta_ex -0.4264635E-01 Delta_ec 0.1188982E-01 Delta_et -0.1494944E+00 Pxc 0.6515022E+01 Qxc -0.3586796E+01 3,-1 27 3 +1 -0.440794 -1.571000 0.339110 Rho 0.1276772E-01 |GRAD(Rho)| 0.1705347E-16 GRAD(Rho)x -0.7858865E-17 GRAD(Rho)y 0.1475667E-16 GRAD(Rho)z -0.3361520E-17 Laplacian 0.5505410E-01 (-1/4)Del**2(Rho)) -0.1376353E-01 Diamond 0.2002459E-02 Metallicity 0.8729968E+00 Ellipticity -0.1259159E+01 Gb(Abramov) 0.1117827E-01 Vb(Abramov) -0.8593013E-02 Hb(Abramov) 0.2585256E-02 Ex_ueg -0.2203957E-02 Ec_ueg -0.4951248E-03 Delta_ex -0.2644610E-02 Delta_ec 0.5248457E-03 Delta_et -0.4136260E-02 Pxc 0.4451315E+01 Qxc -0.5038833E+01 3,+1 28 3 -1 -0.618706 -0.387298 1.382107 Rho 0.1295901E+00 |GRAD(Rho)| 0.4535278E-13 GRAD(Rho)x 0.3347447E-13 GRAD(Rho)y 0.3016709E-13 GRAD(Rho)z 0.5126492E-14 Laplacian 0.6580464E+00 (-1/4)Del**2(Rho)) -0.1645116E+00 Diamond 0.1339539E+01 Metallicity 0.3475171E+01 Ellipticity 0.2110238E-01 Gb(Abramov) 0.2049587E+00 Vb(Abramov) -0.2454059E+00 Hb(Abramov) -0.4044713E-01 Ex_ueg -0.4843367E-01 Ec_ueg -0.7150087E-02 Delta_ex -0.7087048E-01 Delta_ec 0.2207554E-01 Delta_et -0.2962961E+00 Pxc 0.6773857E+01 Qxc -0.3210363E+01 3,-1 29 3 -1 0.899337 -4.100181 -0.456248 Rho 0.2294609E+00 |GRAD(Rho)| 0.3476105E-15 GRAD(Rho)x -0.2005774E-16 GRAD(Rho)y 0.1575346E-15 GRAD(Rho)z 0.3092145E-15 Laplacian 0.8712331E+00 (-1/4)Del**2(Rho)) -0.2178083E+00 Diamond 0.2894257E+01 Metallicity 0.6802368E+01 Ellipticity 0.1908165E-01 Gb(Abramov) 0.3921408E+00 Vb(Abramov) -0.5664734E+00 Hb(Abramov) -0.1743326E+00 Ex_ueg -0.1037521E+00 Ec_ueg -0.1371362E-01 Delta_ex -0.1038974E+00 Delta_ec 0.1924975E-01 Delta_et -0.2651144E+00 Pxc 0.7565621E+01 Qxc -0.5397337E+01 3,-1 30 3 -1 0.889677 -2.088142 0.206896 Rho 0.5992943E-01 |GRAD(Rho)| 0.2192833E-11 GRAD(Rho)x -0.1721847E-11 GRAD(Rho)y -0.1089371E-11 GRAD(Rho)z -0.8105754E-12 Laplacian 0.2386978E+00 (-1/4)Del**2(Rho)) -0.5967446E-01 Diamond 0.1522740E+00 Metallicity 0.2649506E+01 Ellipticity 0.1164875E-01 Gb(Abramov) 0.6613428E-01 Vb(Abramov) -0.7259410E-01 Hb(Abramov) -0.6459819E-02 Ex_ueg -0.1732096E-01 Ec_ueg -0.2970671E-02 Delta_ex -0.2048569E-01 Delta_ec 0.6950316E-02 Delta_et -0.7671572E-01 Pxc 0.5830656E+01 Qxc -0.2947447E+01 3,-1 31 3 -1 1.669154 -2.830049 -0.446624 Rho 0.1513262E+00 |GRAD(Rho)| 0.3781124E-14 GRAD(Rho)x -0.2568258E-14 GRAD(Rho)y -0.1425902E-14 GRAD(Rho)z 0.2380705E-14 Laplacian 0.5678378E+00 (-1/4)Del**2(Rho)) -0.1419595E+00 Diamond 0.1176875E+01 Metallicity 0.5214899E+01 Ellipticity 0.7219245E-01 Gb(Abramov) 0.2180237E+00 Vb(Abramov) -0.2940879E+00 Hb(Abramov) -0.7606421E-01 Ex_ueg -0.5955762E-01 Ec_ueg -0.8528466E-02 Delta_ex -0.6124966E-01 Delta_ec 0.1462054E-01 Delta_et -0.1954372E+00 Pxc 0.6983392E+01 Qxc -0.4189287E+01 3,-1 32 3 -1 -3.141850 2.807475 -0.323219 Rho 0.2179752E+00 |GRAD(Rho)| 0.1091772E-12 GRAD(Rho)x 0.7569173E-13 GRAD(Rho)y -0.4869697E-13 GRAD(Rho)z 0.6179836E-13 Laplacian 0.8224692E+00 (-1/4)Del**2(Rho)) -0.2056173E+00 Diamond 0.2572212E+01 Metallicity 0.6614625E+01 Ellipticity 0.1955940E-01 Gb(Abramov) 0.3637584E+00 Vb(Abramov) -0.5218995E+00 Hb(Abramov) -0.1581411E+00 Ex_ueg -0.9688601E-01 Ec_ueg -0.1292990E-01 Delta_ex -0.9680527E-01 Delta_ec 0.1848329E-01 Delta_et -0.2540990E+00 Pxc 0.7493174E+01 Qxc -0.5237449E+01 3,-1 33 3 +1 -1.581395 0.378778 0.350876 Rho 0.1252345E-01 |GRAD(Rho)| 0.2282924E-16 GRAD(Rho)x 0.2026074E-16 GRAD(Rho)y 0.7865122E-17 GRAD(Rho)z 0.6986884E-17 Laplacian 0.5344439E-01 (-1/4)Del**2(Rho)) -0.1336110E-01 Diamond 0.1923428E-02 Metallicity 0.8707990E+00 Ellipticity -0.1275240E+01 Gb(Abramov) 0.1084654E-01 Vb(Abramov) -0.8331975E-02 Hb(Abramov) 0.2514561E-02 Ex_ueg -0.2147916E-02 Ec_ueg -0.4837871E-03 Delta_ex -0.2562029E-02 Delta_ec 0.5244465E-03 Delta_et -0.4100710E-02 Pxc 0.4439795E+01 Qxc -0.4885205E+01 3,+1 34 3 -1 -0.117822 -3.037433 -0.168085 Rho 0.1659970E+00 |GRAD(Rho)| 0.1278014E-15 GRAD(Rho)x -0.3642919E-16 GRAD(Rho)y 0.1159012E-15 GRAD(Rho)z -0.3966147E-16 Laplacian 0.6636260E+00 (-1/4)Del**2(Rho)) -0.1659065E+00 Diamond 0.1513575E+01 Metallicity 0.5206234E+01 Ellipticity 0.4830715E-01 Gb(Abramov) 0.2545623E+00 Vb(Abramov) -0.3432182E+00 Hb(Abramov) -0.8865584E-01 Ex_ueg -0.6737811E-01 Ec_ueg -0.9475299E-02 Delta_ex -0.7303068E-01 Delta_ec 0.1633029E-01 Delta_et -0.2200541E+00 Pxc 0.7110922E+01 Qxc -0.4472100E+01 3,-1 35 3 -1 1.535786 1.899861 -0.283223 Rho 0.1387891E+00 |GRAD(Rho)| 0.6115822E-13 GRAD(Rho)x -0.3624641E-13 GRAD(Rho)y 0.4791184E-13 GRAD(Rho)z -0.1144471E-13 Laplacian 0.5741603E+00 (-1/4)Del**2(Rho)) -0.1435401E+00 Diamond 0.1068839E+01 Metallicity 0.4465177E+01 Ellipticity 0.1409712E-01 Gb(Abramov) 0.2025154E+00 Vb(Abramov) -0.2614907E+00 Hb(Abramov) -0.5897529E-01 Ex_ueg -0.5307117E-01 Ec_ueg -0.7729761E-02 Delta_ex -0.6059817E-01 Delta_ec 0.1502519E-01 Delta_et -0.1981282E+00 Pxc 0.6865823E+01 Qxc -0.4033105E+01 3,-1 36 3 -1 1.068460 2.761341 -1.396761 Rho 0.2328687E+00 |GRAD(Rho)| 0.3612681E-13 GRAD(Rho)x 0.3292174E-13 GRAD(Rho)y -0.9016998E-14 GRAD(Rho)z -0.1183212E-13 Laplacian 0.8552278E+00 (-1/4)Del**2(Rho)) -0.2138070E+00 Diamond 0.2922513E+01 Metallicity 0.7102044E+01 Ellipticity 0.2962876E-01 Gb(Abramov) 0.3956157E+00 Vb(Abramov) -0.5774244E+00 Hb(Abramov) -0.1818087E+00 Ex_ueg -0.1058116E+00 Ec_ueg -0.1394754E-01 Delta_ex -0.1025507E+00 Delta_ec 0.1911710E-01 Delta_et -0.2647389E+00 Pxc 0.7586398E+01 Qxc -0.5364345E+01 3,-1 37 3 -1 1.223819 3.359487 0.021349 Rho 0.2350014E+00 |GRAD(Rho)| 0.1375906E-14 GRAD(Rho)x 0.4775368E-15 GRAD(Rho)y 0.9616873E-15 GRAD(Rho)z 0.8603686E-15 Laplacian 0.8460744E+00 (-1/4)Del**2(Rho)) -0.2115186E+00 Diamond 0.2926417E+01 Metallicity 0.7288788E+01 Ellipticity 0.2359264E-01 Gb(Abramov) 0.3979647E+00 Vb(Abramov) -0.5844109E+00 Hb(Abramov) -0.1864462E+00 Ex_ueg -0.1071056E+00 Ec_ueg -0.1409426E-01 Delta_ex -0.1017122E+00 Delta_ec 0.1889430E-01 Delta_et -0.2618918E+00 Pxc 0.7599238E+01 Qxc -0.5383220E+01 3,-1 38 3 -1 3.533630 -0.563661 -0.151356 Rho 0.2354070E+00 |GRAD(Rho)| 0.3375165E-15 GRAD(Rho)x -0.2373319E-15 GRAD(Rho)y -0.1518561E-16 GRAD(Rho)z -0.2395003E-15 Laplacian 0.8480747E+00 (-1/4)Del**2(Rho)) -0.2120187E+00 Diamond 0.2939944E+01 Metallicity 0.7292525E+01 Ellipticity 0.2430164E-01 Gb(Abramov) 0.3990377E+00 Vb(Abramov) -0.5860567E+00 Hb(Abramov) -0.1870190E+00 Ex_ueg -0.1073522E+00 Ec_ueg -0.1412219E-01 Delta_ex -0.1020013E+00 Delta_ec 0.1893443E-01 Delta_et -0.2624882E+00 Pxc 0.7601667E+01 Qxc -0.5387079E+01 3,-1 39 3 -1 2.836875 -0.365188 -1.516625 Rho 0.2339861E+00 |GRAD(Rho)| 0.6850795E-15 GRAD(Rho)x 0.1753697E-16 GRAD(Rho)y -0.1205768E-15 GRAD(Rho)z 0.6741569E-15 Laplacian 0.8562284E+00 (-1/4)Del**2(Rho)) -0.2140571E+00 Diamond 0.2944480E+01 Metallicity 0.7150562E+01 Ellipticity 0.2921918E-01 Gb(Abramov) 0.3978095E+00 Vb(Abramov) -0.5815619E+00 Hb(Abramov) -0.1837524E+00 Ex_ueg -0.1064891E+00 Ec_ueg -0.1402438E-01 Delta_ex -0.1028077E+00 Delta_ec 0.1912890E-01 Delta_et -0.2650253E+00 Pxc 0.7593141E+01 Qxc -0.5374473E+01 3,-1 40 3 -1 -3.043253 -1.773247 -0.369593 Rho 0.2246652E+00 |GRAD(Rho)| 0.1212315E-13 GRAD(Rho)x -0.6619813E-14 GRAD(Rho)y -0.1015496E-13 GRAD(Rho)z -0.1595844E-15 Laplacian 0.7896242E+00 (-1/4)Del**2(Rho)) -0.1974061E+00 Diamond 0.2602263E+01 Metallicity 0.7245790E+01 Ellipticity 0.2865303E-01 Gb(Abramov) 0.3699978E+00 Vb(Abramov) -0.5425896E+00 Hb(Abramov) -0.1725918E+00 Ex_ueg -0.1008710E+00 Ec_ueg -0.1338551E-01 Delta_ex -0.9391065E-01 Delta_ec 0.1802050E-01 Delta_et -0.2498754E+00 Pxc 0.7535834E+01 Qxc -0.5211324E+01 3,-1 41 3 -1 -1.387766 1.789289 0.270736 Rho 0.5321070E-01 |GRAD(Rho)| 0.2785772E-16 GRAD(Rho)x 0.1937249E-16 GRAD(Rho)y 0.1984386E-16 GRAD(Rho)z 0.2642002E-17 Laplacian 0.2153256E+00 (-1/4)Del**2(Rho)) -0.5383140E-01 Diamond 0.1193468E+00 Metallicity 0.2409068E+01 Ellipticity 0.1211328E-01 Gb(Abramov) 0.5750152E-01 Vb(Abramov) -0.6117164E-01 Hb(Abramov) -0.3670122E-02 Ex_ueg -0.1478145E-01 Ec_ueg -0.2593103E-02 Delta_ex -0.1802657E-01 Delta_ec 0.6452146E-02 Delta_et -0.6915896E-01 Pxc 0.5700293E+01 Qxc -0.2793888E+01 3,-1 42 3 +1 -0.999849 2.242970 -0.045926 Rho 0.3583232E-01 |GRAD(Rho)| 0.5322502E-16 GRAD(Rho)x 0.2885668E-16 GRAD(Rho)y 0.3013694E-16 GRAD(Rho)z -0.3304481E-16 Laplacian 0.1506388E+00 (-1/4)Del**2(Rho)) -0.3765971E-01 Diamond 0.2572647E-01 Metallicity 0.1781562E+01 Ellipticity -0.2162416E+01 Gb(Abramov) 0.3628866E-01 Vb(Abramov) -0.3491761E-01 Hb(Abramov) 0.1371049E-02 Ex_ueg -0.8724721E-02 Ec_ueg -0.1648186E-02 Delta_ex -0.9879777E-02 Delta_ec 0.1760426E-02 Delta_et -0.1685706E-01 Pxc 0.5293529E+01 Qxc -0.5612153E+01 3,+1 43 3 +1 0.988701 0.557952 0.364140 Rho 0.1491736E-01 |GRAD(Rho)| 0.4103503E-16 GRAD(Rho)x -0.2295798E-16 GRAD(Rho)y -0.3244475E-16 GRAD(Rho)z 0.1020505E-16 Laplacian 0.6476227E-01 (-1/4)Del**2(Rho)) -0.1619057E-01 Diamond 0.3070749E-02 Metallicity 0.9618581E+00 Ellipticity -0.1349190E+01 Gb(Abramov) 0.1338922E-01 Vb(Abramov) -0.1058787E-01 Hb(Abramov) 0.2801351E-02 Ex_ueg -0.2712112E-02 Ec_ueg -0.5958655E-03 Delta_ex -0.3280413E-02 Delta_ec 0.6752307E-03 Delta_et -0.5447077E-02 Pxc 0.4551551E+01 Qxc -0.4858210E+01 3,+1 44 3 -1 -0.164122 0.510133 1.011462 Rho 0.1217737E+00 |GRAD(Rho)| 0.3049413E-12 GRAD(Rho)x 0.3674686E-13 GRAD(Rho)y -0.2477127E-12 GRAD(Rho)z 0.1740038E-12 Laplacian 0.5984988E+00 (-1/4)Del**2(Rho)) -0.1496247E+00 Diamond 0.1130981E+01 Metallicity 0.3444603E+01 Ellipticity 0.2925634E-01 Gb(Abramov) 0.1856494E+00 Vb(Abramov) -0.2216741E+00 Hb(Abramov) -0.3602471E-01 Ex_ueg -0.4457826E-01 Ec_ueg -0.6661949E-02 Delta_ex -0.6356390E-01 Delta_ec 0.2035703E-01 Delta_et -0.2697086E+00 Pxc 0.6691474E+01 Qxc -0.3122454E+01 3,-1 45 3 -1 -0.132673 2.997050 -0.586517 Rho 0.1307853E+00 |GRAD(Rho)| 0.6711344E-12 GRAD(Rho)x 0.6447759E-12 GRAD(Rho)y -0.1791470E-12 GRAD(Rho)z 0.5090833E-13 Laplacian 0.4936449E+00 (-1/4)Del**2(Rho)) -0.1234112E+00 Diamond 0.8646159E+00 Metallicity 0.4703960E+01 Ellipticity 0.6306220E-01 Gb(Abramov) 0.1790277E+00 Vb(Abramov) -0.2346442E+00 Hb(Abramov) -0.5561649E-01 Ex_ueg -0.4903021E-01 Ec_ueg -0.7225094E-02 Delta_ex -0.5146498E-01 Delta_ec 0.1329474E-01 Delta_et -0.1740139E+00 Pxc 0.6786101E+01 Qxc -0.3871079E+01 3,-1 46 3 -1 2.394694 0.423267 -0.334965 Rho 0.1423254E+00 |GRAD(Rho)| 0.2772037E-15 GRAD(Rho)x 0.3038477E-16 GRAD(Rho)y 0.2692074E-15 GRAD(Rho)z 0.5870277E-16 Laplacian 0.5889148E+00 (-1/4)Del**2(Rho)) -0.1472287E+00 Diamond 0.1128142E+01 Metallicity 0.4539745E+01 Ellipticity 0.1361565E-01 Gb(Abramov) 0.2095493E+00 Vb(Abramov) -0.2718698E+00 Hb(Abramov) -0.6232056E-01 Ex_ueg -0.5488180E-01 Ec_ueg -0.7954054E-02 Delta_ex -0.6251740E-01 Delta_ec 0.1528311E-01 Delta_et -0.2022325E+00 Pxc 0.6899852E+01 Qxc -0.4090620E+01 3,-1 47 3 -1 -2.715164 1.396266 -0.096619 Rho 0.1541194E+00 |GRAD(Rho)| 0.2043982E-14 GRAD(Rho)x 0.5791672E-15 GRAD(Rho)y 0.1718162E-14 GRAD(Rho)z 0.9435812E-15 Laplacian 0.6093540E+00 (-1/4)Del**2(Rho)) -0.1523385E+00 Diamond 0.1261908E+01 Metallicity 0.5010013E+01 Ellipticity 0.4729213E-01 Gb(Abramov) 0.2287620E+00 Vb(Abramov) -0.3051855E+00 Hb(Abramov) -0.7642348E-01 Ex_ueg -0.6102784E-01 Ec_ueg -0.8707732E-02 Delta_ex -0.6574443E-01 Delta_ec 0.1512004E-01 Delta_et -0.2014573E+00 Pxc 0.7008466E+01 Qxc -0.4348164E+01 3,-1 48 3 -1 0.382822 -0.428990 0.997250 Rho 0.1197889E+00 |GRAD(Rho)| 0.3470231E-15 GRAD(Rho)x -0.1900600E-15 GRAD(Rho)y 0.9898228E-16 GRAD(Rho)z 0.2729556E-15 Laplacian 0.5820397E+00 (-1/4)Del**2(Rho)) -0.1455099E+00 Diamond 0.1076555E+01 Metallicity 0.3446315E+01 Ellipticity 0.3107482E-01 Gb(Abramov) 0.1805855E+00 Vb(Abramov) -0.2156610E+00 Hb(Abramov) -0.3507554E-01 Ex_ueg -0.4361213E-01 Ec_ueg -0.6538663E-02 Delta_ex -0.6156412E-01 Delta_ec 0.1982291E-01 Delta_et -0.2616571E+00 Pxc 0.6669885E+01 Qxc -0.3105705E+01 3,-1 49 3 -1 0.212085 1.927586 0.009525 Rho 0.1108129E+00 |GRAD(Rho)| 0.2117578E-15 GRAD(Rho)x 0.1445716E-15 GRAD(Rho)y 0.1453305E-15 GRAD(Rho)z -0.5309880E-16 Laplacian 0.4300865E+00 (-1/4)Del**2(Rho)) -0.1075216E+00 Diamond 0.6020140E+00 Metallicity 0.4096139E+01 Ellipticity 0.1090517E+00 Gb(Abramov) 0.1450850E+00 Vb(Abramov) -0.1826484E+00 Hb(Abramov) -0.3756339E-01 Ex_ueg -0.3931024E-01 Ec_ueg -0.5984592E-02 Delta_ex -0.4288420E-01 Delta_ec 0.1163082E-01 Delta_et -0.1472252E+00 Pxc 0.6568575E+01 Qxc -0.3687119E+01 3,-1 50 3 -1 -1.988551 -1.143265 -1.296338 Rho 0.2201638E+00 |GRAD(Rho)| 0.1089381E-13 GRAD(Rho)x -0.5263341E-14 GRAD(Rho)y 0.6582259E-14 GRAD(Rho)z 0.6902627E-14 Laplacian 0.7946871E+00 (-1/4)Del**2(Rho)) -0.1986718E+00 Diamond 0.2549796E+01 Metallicity 0.6960816E+01 Ellipticity 0.3714163E-01 Gb(Abramov) 0.3629341E+00 Vb(Abramov) -0.5271965E+00 Hb(Abramov) -0.1642624E+00 Ex_ueg -0.9818525E-01 Ec_ueg -0.1307868E-01 Delta_ex -0.9398312E-01 Delta_ec 0.1817502E-01 Delta_et -0.2514604E+00 Pxc 0.7507274E+01 Qxc -0.5171006E+01 3,-1 51 3 -1 -1.815718 -1.069478 0.510556 Rho 0.1279312E+00 |GRAD(Rho)| 0.1240783E-15 GRAD(Rho)x 0.7678184E-16 GRAD(Rho)y 0.9546061E-16 GRAD(Rho)z 0.1967827E-16 Laplacian 0.4836943E+00 (-1/4)Del**2(Rho)) -0.1209236E+00 Diamond 0.7970420E+00 Metallicity 0.4627390E+01 Ellipticity 0.2045687E-02 Gb(Abramov) 0.1738758E+00 Vb(Abramov) -0.2268280E+00 Hb(Abramov) -0.5295223E-01 Ex_ueg -0.4760876E-01 Ec_ueg -0.7046143E-02 Delta_ex -0.4981720E-01 Delta_ec 0.1247947E-01 Delta_et -0.1616471E+00 Pxc 0.6756712E+01 Qxc -0.3991932E+01 3,-1 52 3 +1 1.507238 -1.920934 -0.149131 Rho 0.3836335E-01 |GRAD(Rho)| 0.9457870E-16 GRAD(Rho)x -0.5187819E-16 GRAD(Rho)y 0.4854667E-16 GRAD(Rho)z 0.6242600E-16 Laplacian 0.1600089E+00 (-1/4)Del**2(Rho)) -0.4000222E-01 Diamond 0.3227250E-01 Metallicity 0.1879302E+01 Ellipticity -0.2847084E+01 Gb(Abramov) 0.3919752E-01 Vb(Abramov) -0.3839282E-01 Hb(Abramov) 0.8046987E-03 Ex_ueg -0.9555946E-02 Ec_ueg -0.1782540E-02 Delta_ex -0.1083727E-01 Delta_ec 0.2113409E-02 Delta_et -0.2053511E-01 Pxc 0.5360860E+01 Qxc -0.5127863E+01 3,+1 53 3 -1 -2.527931 2.522151 0.995301 Rho 0.2233065E+00 |GRAD(Rho)| 0.1173802E-15 GRAD(Rho)x -0.3682222E-16 GRAD(Rho)y -0.6284307E-16 GRAD(Rho)z -0.9204876E-16 Laplacian 0.7868359E+00 (-1/4)Del**2(Rho)) -0.1967090E+00 Diamond 0.2584710E+01 Metallicity 0.7198324E+01 Ellipticity 0.4075131E-02 Gb(Abramov) 0.3671351E+00 Vb(Abramov) -0.5375613E+00 Hb(Abramov) -0.1704261E+00 Ex_ueg -0.1000584E+00 Ec_ueg -0.1329278E-01 Delta_ex -0.9349385E-01 Delta_ec 0.1809770E-01 Delta_et -0.2512944E+00 Pxc 0.7527275E+01 Qxc -0.5166063E+01 3,-1 54 3 -1 -1.666587 2.855381 -0.326650 Rho 0.1388976E+00 |GRAD(Rho)| 0.1120329E-12 GRAD(Rho)x -0.7268724E-13 GRAD(Rho)y 0.7651932E-13 GRAD(Rho)z -0.3758621E-13 Laplacian 0.5127532E+00 (-1/4)Del**2(Rho)) -0.1281883E+00 Diamond 0.9536313E+00 Metallicity 0.5006445E+01 Ellipticity 0.7069423E-01 Gb(Abramov) 0.1924201E+00 Vb(Abramov) -0.2566520E+00 Hb(Abramov) -0.6423185E-01 Ex_ueg -0.5312653E-01 Ec_ueg -0.7736635E-02 Delta_ex -0.5410762E-01 Delta_ec 0.1338040E-01 Delta_et -0.1763888E+00 Pxc 0.6866878E+01 Qxc -0.4043797E+01 3,-1 55 3 -1 1.779027 -0.759732 -0.062992 Rho 0.1076858E+00 |GRAD(Rho)| 0.2562750E-14 GRAD(Rho)x 0.2127374E-14 GRAD(Rho)y 0.3792827E-15 GRAD(Rho)z -0.1377719E-14 Laplacian 0.4169728E+00 (-1/4)Del**2(Rho)) -0.1042432E+00 Diamond 0.5624190E+00 Metallicity 0.4028124E+01 Ellipticity 0.1098607E+00 Gb(Abramov) 0.1394796E+00 Vb(Abramov) -0.1747159E+00 Hb(Abramov) -0.3523636E-01 Ex_ueg -0.3783813E-01 Ec_ueg -0.5792937E-02 Delta_ex -0.4127404E-01 Delta_ec 0.1130945E-01 Delta_et -0.1423415E+00 Pxc 0.6531770E+01 Qxc -0.3649517E+01 3,-1 56 3 -1 0.215587 0.085947 2.020218 Rho 0.1690072E+00 |GRAD(Rho)| 0.6915422E-16 GRAD(Rho)x 0.6380356E-16 GRAD(Rho)y -0.1017105E-17 GRAD(Rho)z -0.2665290E-16 Laplacian 0.1051179E+01 (-1/4)Del**2(Rho)) -0.2627948E+00 Diamond 0.2830012E+01 Metallicity 0.3386713E+01 Ellipticity 0.2073299E-02 Gb(Abramov) 0.3235316E+00 Vb(Abramov) -0.3842684E+00 Hb(Abramov) -0.6073681E-01 Ex_ueg -0.6901210E-01 Ec_ueg -0.9671152E-02 Delta_ex -0.1194306E+00 Delta_ec 0.3151520E-01 Delta_et -0.4414261E+00 Pxc 0.7135872E+01 Qxc -0.3789621E+01 3,-1 57 3 -1 0.998206 -3.465820 0.899168 Rho 0.2344837E+00 |GRAD(Rho)| 0.2627037E-10 GRAD(Rho)x 0.4163499E-11 GRAD(Rho)y -0.5628045E-11 GRAD(Rho)z 0.2532040E-10 Laplacian 0.8377912E+00 (-1/4)Del**2(Rho)) -0.2094478E+00 Diamond 0.2900677E+01 Metallicity 0.7333848E+01 Ellipticity 0.2054693E-03 Gb(Abramov) 0.3956416E+00 Vb(Abramov) -0.5818354E+00 Hb(Abramov) -0.1861938E+00 Ex_ueg -0.1067912E+00 Ec_ueg -0.1405862E-01 Delta_ex -0.1007168E+00 Delta_ec 0.1882521E-01 Delta_et -0.2613530E+00 Pxc 0.7596133E+01 Qxc -0.5350099E+01 3,-1 58 3 -1 2.519817 -1.557024 -0.707502 Rho 0.1280862E+00 |GRAD(Rho)| 0.1765903E-12 GRAD(Rho)x 0.2557832E-13 GRAD(Rho)y 0.1747274E-12 GRAD(Rho)z -0.4533202E-15 Laplacian 0.4855181E+00 (-1/4)Del**2(Rho)) -0.1213795E+00 Diamond 0.8280894E+00 Metallicity 0.4619324E+01 Ellipticity 0.6175555E-01 Gb(Abramov) 0.1743683E+00 Vb(Abramov) -0.2273570E+00 Hb(Abramov) -0.5298873E-01 Ex_ueg -0.4768572E-01 Ec_ueg -0.7055851E-02 Delta_ex -0.5035016E-01 Delta_ec 0.1311292E-01 Delta_et -0.1709839E+00 Pxc 0.6758322E+01 Qxc -0.3839736E+01 3,-1 59 3 -1 -2.613933 -0.312710 -0.319993 Rho 0.1076576E+00 |GRAD(Rho)| 0.3580566E-15 GRAD(Rho)x 0.5456586E-16 GRAD(Rho)y -0.3535583E-15 GRAD(Rho)z -0.1495352E-16 Laplacian 0.4328483E+00 (-1/4)Del**2(Rho)) -0.1082121E+00 Diamond 0.5894347E+00 Metallicity 0.3878692E+01 Ellipticity 0.1139430E-01 Gb(Abramov) 0.1420949E+00 Vb(Abramov) -0.1759778E+00 Hb(Abramov) -0.3388285E-01 Ex_ueg -0.3782492E-01 Ec_ueg -0.5791212E-02 Delta_ex -0.4293254E-01 Delta_ec 0.1190090E-01 Delta_et -0.1500022E+00 Pxc 0.6531434E+01 Qxc -0.3607503E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 53 57 34 29 30 31 35 46 37 45 36 49 51 28 26 59 40 50 32 54 47 41 38 55 58 39 48 56 44 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25 1.745727 1.753244 1.875844 1.759676 2.298788 1.923722 1.943556 1.933682 1.752295 1.982996 1.755864 2.047146 1.969675 1.678368 2.027796 2.023834 1.743352 1.751920 1.752754 1.934849 1.881044 2.328335 1.751619 2.059146 1.990706 1.754012 1.707432 1.571729 1.700728 1.745775 1.753292 1.876333 1.759685 2.299182 1.924123 1.944078 1.934204 1.752314 1.983796 1.755879 2.047621 1.970588 1.678616 2.028482 2.024547 1.743394 1.751992 1.752767 1.935345 1.881617 2.328840 1.751637 2.059599 1.991544 1.754024 1.707592 1.571733 1.700924 21 21 23 21 27 23 23 23 21 23 20 24 23 22 24 24 21 21 21 23 23 27 21 25 24 20 22 19 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O W O W O O O Mo O Mo O W O O Si O O O O O O O O O O -0.7683 2.3681 -1.0086 2.3624 -0.8381 -0.9803 -0.8299 2.1278 -0.7632 2.2008 -0.8274 2.3682 -0.9712 -0.8353 1.8085 -0.9766 -0.9467 -1.1457 -0.7532 -0.7488 -1.0081 -0.8209 -1.0626 -0.8184 -1.1327 1.9720 2.1062 1.9281 2.1137 1.9606 1.9132 1.9602 2.0176 1.9668 1.9814 1.9604 2.1115 1.9312 1.9556 2.3815 1.9397 1.9360 1.8968 1.9730 1.9696 1.9374 1.9590 1.8987 1.9595 1.8974 4.7652 6.1173 5.0490 6.1297 4.8439 5.0376 4.8356 6.1639 4.7666 6.1305 4.8330 6.1266 5.0112 4.8472 7.2111 5.0059 4.9845 5.2185 4.7486 4.7488 5.0370 4.8285 5.1399 4.8252 5.2053 0.0311 3.3811 0.0315 3.3669 0.0336 0.0295 0.0340 3.6907 0.0298 3.6873 0.0341 3.3666 0.0288 0.0326 0.5989 0.0309 0.0261 0.0304 0.0316 0.0304 0.0337 0.0334 0.0240 0.0337 0.0299 0.0000 14.0273 0.0000 14.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0271 0.0000 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 17 18 19 20 21 22 23 24 25 O W O W O O O Mo O Mo O W O O Si O O O O O O O O O O -1.051895 2.417577 -0.994779 2.431273 -0.887321 -1.103903 -0.873660 3.125925 -1.048951 3.098109 -0.871657 2.430622 -1.090598 -0.890322 1.741284 -1.112558 -1.233969 -1.060270 -1.028962 -1.039773 -0.984980 -0.874469 -1.114880 -0.871871 -1.109972 -0.824479 1.923310 -0.763742 1.921471 -0.778558 -0.960108 -0.764242 2.355016 -0.840379 2.319113 -0.765653 1.919058 -0.866181 -0.789897 1.450314 -0.911802 -0.985148 -0.759801 -0.796643 -0.829346 -0.810537 -0.759722 -1.090216 -0.759484 -0.832346 -0.836737 2.027253 -0.854741 2.037218 -0.782190 -0.990560 -0.768305 2.455737 -0.830976 2.423124 -0.773841 2.041071 -0.952781 -0.783663 1.521408 -0.963451 -1.068162 -0.870735 -0.770662 -0.862058 -0.858613 -0.757617 -1.076957 -0.764103 -0.939661 -2.50418519 -0.05051990 -3.08399222 3.97297165 -8.14442507 22.46210942 3.46547961 -40.34670306 0.45843343 48.49112813 -166.4704 199.9541 -42.3861 -190.4234 -22.8975 -222.2232 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 Apr24-2024 12:24:55 Nodes: 1 Procs: 1 0 Apr24-2024 12:24:56 Nodes: 1 Procs: 1 Apr24-2024 12:24:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 12:24:57 Nodes: 1 Procs: 1 Apr24-2024 12:24:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 12:24:59 Nodes: 1 Procs: 1 Apr24-2024 12:24:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 12:25:00 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -7.18433129 -7.56411728 -7.88241986 -8.01616028 -8.08098774 -8.10746811 -8.13259078 -8.13926677 -8.14758063 -8.15131901 -8.15422535 -8.15564035 -8.15718703 -8.15817332 -8.15879168 -8.15911193 -8.15924230 -8.15937873 -8.15951741 -8.15963930 -8.15978900 -8.15990016 -8.16009752 -8.16013699 -8.16016544 -8.16020285 -8.16023563 -8.16027710 -8.16031685 -8.16033595 -8.16035563 -8.16029629 -8.16040956 -8.16048165 -8.15968807 -8.16032493 -8.16058380 -8.16086407 -8.16100959 -8.16117503 -8.16181928 -8.16234994 -8.16256808 -8.16269403 -8.16323692 -8.16379072 -8.16411330 -8.16443788 -8.16457357 -8.16462097 -8.16477430 -8.16499588 -8.16529604 -8.16526700 -8.16545956 -8.16564836 -8.16575605 -8.16604527 -8.16614900 -8.16623587 -8.16623118 -8.16633596 -8.16641501 -8.16644804 -8.16645988 -8.16648116 -8.16649128 -8.16648636 -8.16648733 -8.16648649 -8.16650357 -8.16654419 -8.16656213 -8.16657570 -8.16655781 -8.16655918 -8.16655046 -8.16655260 -8.16655701 -8.16655789 -8.16655298 GEOMETRY CONVERGED