ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 12:49:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 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 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 12:49:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.02 0.64 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 0 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:13 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 12:49:13 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.35 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 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 0 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:13 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb15-2024 12:49:13 Nodes: 1 Procs: 1 Feb15-2024 12:49:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 12:49:16 Hydrogen (TZP) kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 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 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 0 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:13 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb15-2024 12:49:13 Nodes: 1 Procs: 1 Feb15-2024 12:49:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb15-2024 12:49:16 Nodes: 1 Procs: 1 Feb15-2024 12:49:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb15-2024 12:49:17 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 574.6471610000001 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196.709258 129.015101 228.563454 187.691729 264.645912 448.080317 1268.871223 1427.666193 794.640150 229.380298 -3.975 30.015 0.017 -0.001 0.030 1.158 0.00068996 20.236916 1.000000 298.150000 4036.5420 6842.4285 9507.4697 1 NOSYM 298.15 44.952 33.929 63.382 142.263 0.889 0.889 59.588 61.365 2.981 2.981 55.883 61.845 574.6471610000001 AuxInfo=1/1/N:6,13,4,14,7;1;2;3;5;10;11;12;8;9/E:(1,2)(3,4);;;;;;;;;/CRV:3.1,4-1,5.4;;;;;;;;;/rA:18nOOO1O1O1OP4WWOO1O1OOHHHH/rB:;;;;;s4s6;s1;s2s3s5;s8s9;s8;s8;s7;s7s9;s6;s13;s2;s1;/rC:-2.0862,-2.2915,1.3112;-3.0567,1.9079,-1.6663;-1.3942,.3584,-3.4655;-.9909,2.3338,.1438;-4.1656,.0865,-3.3986;-1.0289,.3823,1.9097;-.7745,.868,.3745;-1.6119,-2.4653,-.5234;-2.7465,.1635,-2.393;-2.6785,-1.7618,-1.9257;-1.8044,-4.1766,-.7439;.1049,-2.1361,-.746;.7098,.407,-.0136;-1.786,-.0744,-.3736;-.2607,.5602,2.4926;.6736,-.567,-.2818;-2.3634,2.2199,-1.0159;-1.8363,-1.4217,1.7114;/R:/0/N:6,13,4,1,11,12,2,3,5,14,10,7,8,9/E:(1,2)(5,6)(8,9)/CRV:3.1,5.1,6.1,8.1,9.1,12.4 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 -8.236 -8.088 -7.891 -7.686 -7.566 -7.521 -7.391 -7.347 -7.224 -7.096 -2.631 -2.598 -2.298 -1.990 -1.651 -1.104 -0.900 -0.395 -0.180 -0.017 A A A A A A A A A A A A A A A A A A A A 0.00000000016163 0.00014532213769 0.00012737062696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 8 8 8 8 8 15 74 74 1 1 1 1 -2.086173 -2.291511 1.311170 -3.056684 1.907877 -1.666288 -1.394173 0.358439 -3.465526 -0.990885 2.333817 0.143828 -4.165598 0.086527 -3.398572 -1.028926 0.382328 1.909667 -2.678499 -1.761805 -1.925650 -1.804353 -4.176561 -0.743863 0.104886 -2.136081 -0.745981 0.709754 0.407000 -0.013618 -1.786018 -0.074413 -0.373586 -0.774540 0.867954 0.374490 -1.611857 -2.465276 -0.523375 -2.746486 0.163548 -2.393031 -0.260726 0.560235 2.492575 0.673581 -0.566966 -0.281836 -2.363432 2.219890 -1.015877 -1.836257 -1.421724 1.711448 1 3 -3 -2.086173 -2.291511 1.311170 Rho 0.3187377E+03 3,-3 2 3 -3 -3.056684 1.907877 -1.666288 Rho 0.3187254E+03 3,-3 3 3 -3 -1.394173 0.358439 -3.465526 Rho 0.3193416E+03 3,-3 4 3 -3 -0.990885 2.333817 0.143828 Rho 0.3189995E+03 3,-3 5 3 -3 -4.165598 0.086527 -3.398572 Rho 0.3193223E+03 3,-3 6 3 -3 -1.028926 0.382328 1.909667 Rho 0.3186420E+03 3,-3 7 3 -3 -2.678499 -1.761805 -1.925650 Rho 0.3189199E+03 3,-3 8 3 -3 -1.804353 -4.176561 -0.743863 Rho 0.3193388E+03 3,-3 9 3 -3 0.104886 -2.136081 -0.745981 Rho 0.3192391E+03 3,-3 10 3 -3 0.709754 0.407000 -0.013618 Rho 0.3187064E+03 3,-3 11 3 -3 -1.786018 -0.074413 -0.373586 Rho 0.3187397E+03 3,-3 12 3 -3 -0.774540 0.867954 0.374490 Rho 0.2439680E+04 3,-3 13 3 -3 -1.611857 -2.465276 -0.523375 Rho 0.4361416E+07 3,-3 14 3 -3 -2.746486 0.163548 -2.393031 Rho 0.4361416E+07 3,-3 15 3 -3 -0.260726 0.560235 2.492575 Rho 0.4539727E+00 3,-3 16 3 -3 0.673581 -0.566966 -0.281836 Rho 0.4229307E+00 3,-3 17 3 -3 -2.363432 2.219890 -1.015877 Rho 0.4361276E+00 3,-3 18 3 -3 -1.836257 -1.421724 1.711448 Rho 0.4478847E+00 3,-3 19 3 +1 -2.088045 -1.058499 -1.018382 Rho 0.3263931E-01 |GRAD(Rho)| 0.3902488E-16 GRAD(Rho)x 0.2299034E-16 GRAD(Rho)y 0.2562884E-16 GRAD(Rho)z 0.1837247E-16 Laplacian 0.1386403E+00 (-1/4)Del**2(Rho)) -0.3466008E-01 Diamond 0.2590779E-01 Metallicity 0.1656883E+01 Ellipticity -0.4091987E+01 Gb(Abramov) 0.3267801E-01 Vb(Abramov) -0.3069593E-01 Hb(Abramov) 0.1982076E-02 Ex_ueg -0.7703824E-02 Ec_ueg -0.1480532E-02 Delta_ex -0.9243689E-02 Delta_ec 0.2315129E-02 Delta_et -0.2178016E-01 Pxc 0.5203415E+01 Qxc -0.3992732E+01 3,+1 20 3 -1 -2.229528 0.063163 -1.344725 Rho 0.6545819E-01 |GRAD(Rho)| 0.1221234E-15 GRAD(Rho)x 0.4571945E-16 GRAD(Rho)y 0.9931461E-18 GRAD(Rho)z 0.1132381E-15 Laplacian 0.2703080E+00 (-1/4)Del**2(Rho)) -0.6757701E-01 Diamond 0.1968092E+00 Metallicity 0.2710363E+01 Ellipticity 0.2628647E-01 Gb(Abramov) 0.7557772E-01 Vb(Abramov) -0.8357842E-01 Hb(Abramov) -0.8000707E-02 Ex_ueg -0.1948365E-01 Ec_ueg -0.3285659E-02 Delta_ex -0.2380226E-01 Delta_ec 0.7993228E-02 Delta_et -0.9026057E-01 Pxc 0.5929906E+01 Qxc -0.2977803E+01 3,-1 21 3 -1 -2.014298 0.269710 -2.976463 Rho 0.2444665E+00 |GRAD(Rho)| 0.3485982E-10 GRAD(Rho)x 0.2715398E-10 GRAD(Rho)y 0.3911682E-11 GRAD(Rho)z -0.2150737E-10 Laplacian 0.8694854E+00 (-1/4)Del**2(Rho)) -0.2173714E+00 Diamond 0.3168753E+01 Metallicity 0.7575010E+01 Ellipticity 0.8820087E-02 Gb(Abramov) 0.4193459E+00 Vb(Abramov) -0.6213205E+00 Hb(Abramov) -0.2019746E+00 Ex_ueg -0.1128958E+00 Ec_ueg -0.1474842E-01 Delta_ex -0.1056870E+00 Delta_ec 0.1933070E-01 Delta_et -0.2689513E+00 Pxc 0.7654770E+01 Qxc -0.5467315E+01 3,-1 22 3 -1 -3.515272 0.121387 -2.935844 Rho 0.2411251E+00 |GRAD(Rho)| 0.6093153E-12 GRAD(Rho)x 0.4981866E-12 GRAD(Rho)y 0.4171220E-13 GRAD(Rho)z 0.3483324E-12 Laplacian 0.9035624E+00 (-1/4)Del**2(Rho)) -0.2258906E+00 Diamond 0.3192132E+01 Metallicity 0.7124028E+01 Ellipticity 0.3132905E-01 Gb(Abramov) 0.4188022E+00 Vb(Abramov) -0.6117139E+00 Hb(Abramov) -0.1929116E+00 Ex_ueg -0.1108430E+00 Ec_ueg -0.1451692E-01 Delta_ex -0.1091882E+00 Delta_ec 0.1972924E-01 Delta_et -0.2724229E+00 Pxc 0.7635434E+01 Qxc -0.5534334E+01 3,-1 23 3 -1 -2.516084 2.147350 -1.161143 Rho 0.3143940E+00 |GRAD(Rho)| 0.6368119E-12 GRAD(Rho)x -0.5490484E-12 GRAD(Rho)y 0.4917181E-13 GRAD(Rho)z -0.3188375E-12 Laplacian -0.1608878E+01 (-1/4)Del**2(Rho)) 0.4022196E+00 Diamond 0.5535348E+01 Metallicity -0.6226066E+01 Ellipticity 0.2447739E-02 Gb(Abramov) 0.1492279E+00 Vb(Abramov) -0.7006753E+00 Hb(Abramov) -0.5514475E+00 Ex_ueg -0.1578886E+00 Ec_ueg -0.1973362E-01 Delta_ex 0.1589941E+00 Delta_ec 0.5633678E-01 Delta_et -0.1326897E+01 Pxc 0.8000993E+01 Qxc 0.2822209E+01 3,-1 24 3 -1 -1.679614 -1.223598 -0.430136 Rho 0.4631523E-01 |GRAD(Rho)| 0.6986322E-16 GRAD(Rho)x -0.3528554E-17 GRAD(Rho)y -0.6967778E-16 GRAD(Rho)z -0.3664159E-17 Laplacian 0.1858432E+00 (-1/4)Del**2(Rho)) -0.4646080E-01 Diamond 0.8376931E-01 Metallicity 0.2214826E+01 Ellipticity 0.3954550E-01 Gb(Abramov) 0.4812430E-01 Vb(Abramov) -0.4978779E-01 Hb(Abramov) -0.1663494E-02 Ex_ueg -0.1228429E-01 Ec_ueg -0.2212229E-02 Delta_ex -0.1495214E-01 Delta_ec 0.5444368E-02 Delta_et -0.5624563E-01 Pxc 0.5552903E+01 Qxc -0.2746350E+01 3,-1 25 3 -1 -1.854645 -2.347372 0.451855 Rho 0.1598078E+00 |GRAD(Rho)| 0.9934325E-16 GRAD(Rho)x 0.6118966E-16 GRAD(Rho)y 0.7787960E-16 GRAD(Rho)z -0.7724940E-17 Laplacian 0.5944473E+00 (-1/4)Del**2(Rho)) -0.1486118E+00 Diamond 0.1331781E+01 Metallicity 0.5455438E+01 Ellipticity 0.1075626E+00 Gb(Abramov) 0.2341983E+00 Vb(Abramov) -0.3197848E+00 Hb(Abramov) -0.8558650E-01 Ex_ueg -0.6404948E-01 Ec_ueg -0.9074280E-02 Delta_ex -0.6513619E-01 Delta_ec 0.1536661E-01 Delta_et -0.2076162E+00 Pxc 0.7058353E+01 Qxc -0.4238812E+01 3,-1 26 3 +1 -1.603424 -0.730890 0.992773 Rho 0.1128868E-01 |GRAD(Rho)| 0.3044271E-16 GRAD(Rho)x -0.7752046E-17 GRAD(Rho)y 0.2710505E-17 GRAD(Rho)z -0.2931412E-16 Laplacian 0.5113114E-01 (-1/4)Del**2(Rho)) -0.1278279E-01 Diamond 0.2060312E-02 Metallicity 0.7655957E+00 Ellipticity -0.1433999E+01 Gb(Abramov) 0.1015293E-01 Vb(Abramov) -0.7523077E-02 Hb(Abramov) 0.2629854E-02 Ex_ueg -0.1870291E-02 Ec_ueg -0.4268323E-03 Delta_ex -0.2528440E-02 Delta_ec 0.7622532E-03 Delta_et -0.5552467E-02 Pxc 0.4381794E+01 Qxc -0.3317061E+01 3,+1 27 3 -1 -1.890896 -1.614788 1.618820 Rho 0.3250408E+00 |GRAD(Rho)| 0.1035213E-12 GRAD(Rho)x -0.8473363E-13 GRAD(Rho)y -0.4935446E-13 GRAD(Rho)z -0.3318143E-13 Laplacian -0.1706110E+01 (-1/4)Del**2(Rho)) 0.4265276E+00 Diamond 0.6000855E+01 Metallicity -0.6206343E+01 Ellipticity 0.6715441E-03 Gb(Abramov) 0.1568444E+00 Vb(Abramov) -0.7402163E+00 Hb(Abramov) -0.5833719E+00 Ex_ueg -0.1650576E+00 Ec_ueg -0.2051640E-01 Delta_ex 0.1712099E+00 Delta_ec 0.5905148E-01 Delta_et -0.1412521E+01 Pxc 0.8045154E+01 Qxc 0.2899333E+01 3,-1 28 3 -1 -1.517314 -0.794520 1.741758 Rho 0.2208698E-01 |GRAD(Rho)| 0.6322150E-16 GRAD(Rho)x 0.2724058E-16 GRAD(Rho)y 0.5688673E-16 GRAD(Rho)z 0.4336809E-17 Laplacian 0.7695865E-01 (-1/4)Del**2(Rho)) -0.1923966E-01 Diamond 0.2023131E-01 Metallicity 0.1556860E+01 Ellipticity 0.5548969E-01 Gb(Abramov) 0.1781868E-01 Vb(Abramov) -0.1639771E-01 Hb(Abramov) 0.1420978E-02 Ex_ueg -0.4576851E-02 Ec_ueg -0.9431969E-03 Delta_ex -0.6135724E-02 Delta_ec 0.3992030E-02 Delta_et -0.3333413E-01 Pxc 0.4852487E+01 Qxc -0.1536994E+01 3,-1 29 3 -1 -0.183265 0.663903 0.218950 Rho 0.1869649E+00 |GRAD(Rho)| 0.6008347E-11 GRAD(Rho)x 0.5066976E-11 GRAD(Rho)y 0.2509737E-11 GRAD(Rho)z 0.2031555E-11 Laplacian 0.5225852E+00 (-1/4)Del**2(Rho)) -0.1306463E+00 Diamond 0.1573666E+01 Metallicity 0.8061013E+01 Ellipticity 0.9782325E-01 Gb(Abramov) 0.2626211E+00 Vb(Abramov) -0.3945960E+00 Hb(Abramov) -0.1319748E+00 Ex_ueg -0.7895845E-01 Ec_ueg -0.1085048E-01 Delta_ex -0.6072980E-01 Delta_ec 0.1509986E-01 Delta_et -0.2144249E+00 Pxc 0.7276957E+01 Qxc -0.4021879E+01 3,-1 30 3 -1 -1.895099 2.210583 -0.627709 Rho 0.3662923E-01 |GRAD(Rho)| 0.3014869E-16 GRAD(Rho)x -0.2324995E-16 GRAD(Rho)y 0.1916976E-16 GRAD(Rho)z -0.9504725E-18 Laplacian 0.1083447E+00 (-1/4)Del**2(Rho)) -0.2708617E-01 Diamond 0.5291898E-01 Metallicity 0.2569519E+01 Ellipticity 0.2592568E-01 Gb(Abramov) 0.2965719E-01 Vb(Abramov) -0.3222820E-01 Hb(Abramov) -0.2571016E-02 Ex_ueg -0.8984393E-02 Ec_ueg -0.1690353E-02 Delta_ex -0.9359149E-02 Delta_ec 0.5209294E-02 Delta_et -0.5066595E-01 Pxc 0.5315097E+01 Qxc -0.1796625E+01 3,-1 31 3 -1 0.445816 -1.077795 -0.428925 Rho 0.4124760E-01 |GRAD(Rho)| 0.8193269E-16 GRAD(Rho)x 0.4260255E-17 GRAD(Rho)y -0.8177225E-16 GRAD(Rho)z -0.2848645E-17 Laplacian 0.1157415E+00 (-1/4)Del**2(Rho)) -0.2893538E-01 Diamond 0.7055980E-01 Metallicity 0.2931716E+01 Ellipticity 0.2360468E-01 Gb(Abramov) 0.3342863E-01 Vb(Abramov) -0.3792189E-01 Hb(Abramov) -0.4493259E-02 Ex_ueg -0.1052568E-01 Ec_ueg -0.1937116E-02 Delta_ex -0.1049403E-01 Delta_ec 0.5978957E-02 Delta_et -0.6025652E-01 Pxc 0.5433684E+01 Qxc -0.1755161E+01 3,-1 32 3 +1 -1.990496 1.345221 -0.707169 Rho 0.1530071E-01 |GRAD(Rho)| 0.2510045E-16 GRAD(Rho)x -0.8045496E-17 GRAD(Rho)y 0.1902210E-16 GRAD(Rho)z -0.1426402E-16 Laplacian 0.7012775E-01 (-1/4)Del**2(Rho)) -0.1753194E-01 Diamond 0.4326613E-02 Metallicity 0.9266358E+00 Ellipticity -0.1572392E+01 Gb(Abramov) 0.1439558E-01 Vb(Abramov) -0.1125922E-01 Hb(Abramov) 0.3136359E-02 Ex_ueg -0.2805436E-02 Ec_ueg -0.6140075E-03 Delta_ex -0.3761651E-02 Delta_ec 0.1060589E-02 Delta_et -0.8334992E-02 Pxc 0.4569058E+01 Qxc -0.3546756E+01 3,+1 33 3 -1 -1.715261 -3.390861 -0.642930 Rho 0.2441252E+00 |GRAD(Rho)| 0.2098168E-14 GRAD(Rho)x 0.2986299E-15 GRAD(Rho)y 0.2035047E-14 GRAD(Rho)z 0.4143821E-15 Laplacian 0.9083246E+00 (-1/4)Del**2(Rho)) -0.2270811E+00 Diamond 0.3246043E+01 Metallicity 0.7234244E+01 Ellipticity 0.1781809E-01 Gb(Abramov) 0.4251808E+00 Vb(Abramov) -0.6232805E+00 Hb(Abramov) -0.1980997E+00 Ex_ueg -0.1126856E+00 Ec_ueg -0.1472474E-01 Delta_ex -0.1100623E+00 Delta_ec 0.1965731E-01 Delta_et -0.2710508E+00 Pxc 0.7652808E+01 Qxc -0.5599051E+01 3,-1 34 3 -1 -2.174423 -2.073492 -1.266326 Rho 0.1604047E+00 |GRAD(Rho)| 0.2172032E-12 GRAD(Rho)x 0.1171931E-12 GRAD(Rho)y -0.9597444E-13 GRAD(Rho)z 0.1556661E-12 Laplacian 0.6134870E+00 (-1/4)Del**2(Rho)) -0.1533718E+00 Diamond 0.1358595E+01 Metallicity 0.5319075E+01 Ellipticity 0.4689624E-01 Gb(Abramov) 0.2382138E+00 Vb(Abramov) -0.3230559E+00 Hb(Abramov) -0.8484206E-01 Ex_ueg -0.6436865E-01 Ec_ueg -0.9112856E-02 Delta_ex -0.6708369E-01 Delta_ec 0.1548610E-01 Delta_et -0.2084586E+00 Pxc 0.7063499E+01 Qxc -0.4331866E+01 3,-1 35 3 -1 -0.684266 -2.283866 -0.642814 Rho 0.2288323E+00 |GRAD(Rho)| 0.2068509E-15 GRAD(Rho)x -0.1722797E-15 GRAD(Rho)y -0.1089894E-15 GRAD(Rho)z -0.3504684E-16 Laplacian 0.8294164E+00 (-1/4)Del**2(Rho)) -0.2073541E+00 Diamond 0.2789299E+01 Metallicity 0.7112728E+01 Ellipticity 0.2216841E-01 Gb(Abramov) 0.3840449E+00 Vb(Abramov) -0.5607357E+00 Hb(Abramov) -0.1766908E+00 Ex_ueg -0.1033733E+00 Ec_ueg -0.1367054E-01 Delta_ex -0.9908413E-01 Delta_ec 0.1877637E-01 Delta_et -0.2604004E+00 Pxc 0.7561754E+01 Qxc -0.5277066E+01 3,-1 36 3 +1 -0.413455 -0.746790 -0.355113 Rho 0.1317155E-01 |GRAD(Rho)| 0.4161143E-16 GRAD(Rho)x 0.2514841E-17 GRAD(Rho)y -0.2645834E-16 GRAD(Rho)z -0.3201785E-16 Laplacian 0.5788517E-01 (-1/4)Del**2(Rho)) -0.1447129E-01 Diamond 0.2522233E-02 Metallicity 0.8745287E+00 Ellipticity -0.1381222E+01 Gb(Abramov) 0.1175679E-01 Vb(Abramov) -0.9042285E-02 Hb(Abramov) 0.2714504E-02 Ex_ueg -0.2297388E-02 Ec_ueg -0.5139185E-03 Delta_ex -0.2887370E-02 Delta_ec 0.6996083E-03 Delta_et -0.5403905E-02 Pxc 0.4470335E+01 Qxc -0.4127124E+01 3,+1 37 3 -1 -2.888763 1.086163 -1.986523 Rho 0.1555194E+00 |GRAD(Rho)| 0.6730733E-15 GRAD(Rho)x -0.2083870E-15 GRAD(Rho)y 0.5538105E-15 GRAD(Rho)z 0.3207748E-15 Laplacian 0.5753053E+00 (-1/4)Del**2(Rho)) -0.1438263E+00 Diamond 0.1247587E+01 Metallicity 0.5387108E+01 Ellipticity 0.1038673E+00 Gb(Abramov) 0.2250189E+00 Vb(Abramov) -0.3062114E+00 Hb(Abramov) -0.8119253E-01 Ex_ueg -0.6176812E-01 Ec_ueg -0.8797765E-02 Delta_ex -0.6261989E-01 Delta_ec 0.1497447E-01 Delta_et -0.2015581E+00 Pxc 0.7020888E+01 Qxc -0.4181777E+01 3,-1 38 3 -1 -1.180360 0.486797 0.067861 Rho 0.1954417E+00 |GRAD(Rho)| 0.2374628E-15 GRAD(Rho)x 0.1657123E-15 GRAD(Rho)y 0.1446525E-15 GRAD(Rho)z 0.8946327E-16 Laplacian 0.6579028E+00 (-1/4)Del**2(Rho)) -0.1644757E+00 Diamond 0.2027956E+01 Metallicity 0.6894143E+01 Ellipticity 0.4250114E-01 Gb(Abramov) 0.2986370E+00 Vb(Abramov) -0.4327983E+00 Hb(Abramov) -0.1341613E+00 Ex_ueg -0.8376736E-01 Ec_ueg -0.1141356E-01 Delta_ex -0.7685752E-01 Delta_ec 0.1803436E-01 Delta_et -0.2556298E+00 Pxc 0.7339286E+01 Qxc -0.4261727E+01 3,-1 39 3 -1 -2.699089 -0.849840 -2.125803 Rho 0.1285328E+00 |GRAD(Rho)| 0.2332341E-15 GRAD(Rho)x 0.8747309E-16 GRAD(Rho)y -0.2162035E-15 GRAD(Rho)z -0.1636468E-17 Laplacian 0.5044556E+00 (-1/4)Del**2(Rho)) -0.1261139E+00 Diamond 0.8587648E+00 Metallicity 0.4471777E+01 Ellipticity 0.3182879E-01 Gb(Abramov) 0.1780681E+00 Vb(Abramov) -0.2300224E+00 Hb(Abramov) -0.5195423E-01 Ex_ueg -0.4790751E-01 Ec_ueg -0.7083818E-02 Delta_ex -0.5229364E-01 Delta_ec 0.1349894E-01 Delta_et -0.1759167E+00 Pxc 0.6762951E+01 Qxc -0.3873906E+01 3,-1 40 3 -1 -0.852812 0.679459 0.996263 Rho 0.1750454E+00 |GRAD(Rho)| 0.1360933E-13 GRAD(Rho)x -0.9292025E-15 GRAD(Rho)y 0.4749764E-14 GRAD(Rho)z -0.1271968E-13 Laplacian 0.4327063E+00 (-1/4)Del**2(Rho)) -0.1081766E+00 Diamond 0.1233113E+01 Metallicity 0.8723109E+01 Ellipticity 0.9018448E-01 Gb(Abramov) 0.2293904E+00 Vb(Abramov) -0.3506042E+00 Hb(Abramov) -0.1212138E+00 Ex_ueg -0.7231907E-01 Ec_ueg -0.1006562E-01 Delta_ex -0.4972457E-01 Delta_ec 0.1312629E-01 Delta_et -0.1855297E+00 Pxc 0.7184758E+01 Qxc -0.3788167E+01 3,-1 41 3 -1 -0.862737 1.467188 0.280950 Rho 0.2297089E+00 |GRAD(Rho)| 0.1242713E-15 GRAD(Rho)x -0.3709189E-16 GRAD(Rho)y -0.1134946E-15 GRAD(Rho)z -0.3444619E-16 Laplacian 0.1028888E+01 (-1/4)Del**2(Rho)) -0.2572219E+00 Diamond 0.3582290E+01 Metallicity 0.5770429E+01 Ellipticity 0.1611012E-01 Gb(Abramov) 0.4188614E+00 Vb(Abramov) -0.5805009E+00 Hb(Abramov) -0.1616395E+00 Ex_ueg -0.1039016E+00 Ec_ueg -0.1373062E-01 Delta_ex -0.1236349E+00 Delta_ec 0.2433659E-01 Delta_et -0.3419995E+00 Pxc 0.7567144E+01 Qxc -0.5080205E+01 3,-1 42 3 -1 0.677176 -0.352434 -0.220575 Rho 0.3039567E+00 |GRAD(Rho)| 0.8579336E-15 GRAD(Rho)x 0.1471238E-15 GRAD(Rho)y 0.8448374E-15 GRAD(Rho)z -0.2557881E-16 Laplacian -0.1552859E+01 (-1/4)Del**2(Rho)) 0.3882147E+00 Diamond 0.5206064E+01 Metallicity -0.6097719E+01 Ellipticity 0.1015306E-01 Gb(Abramov) 0.1357275E+00 Vb(Abramov) -0.6596698E+00 Hb(Abramov) -0.5239422E+00 Ex_ueg -0.1509387E+00 Ec_ueg -0.1897240E-01 Delta_ex 0.1511357E+00 Delta_ec 0.5490869E-01 Delta_et -0.1273546E+01 Pxc 0.7955702E+01 Qxc 0.2752491E+01 3,-1 43 3 -1 -0.428085 0.522669 2.359581 Rho 0.3315786E+00 |GRAD(Rho)| 0.9286885E-15 GRAD(Rho)x 0.2311587E-15 GRAD(Rho)y -0.4191962E-15 GRAD(Rho)z 0.7958031E-15 Laplacian -0.1792859E+01 (-1/4)Del**2(Rho)) 0.4482147E+00 Diamond 0.6486075E+01 Metallicity -0.6105360E+01 Ellipticity 0.1119127E-01 Gb(Abramov) 0.1572755E+00 Vb(Abramov) -0.7627657E+00 Hb(Abramov) -0.6054902E+00 Ex_ueg -0.1694990E+00 Ec_ueg -0.2100023E-01 Delta_ex 0.1812266E+00 Delta_ec 0.6222845E-01 Delta_et -0.1500070E+01 Pxc 0.8071290E+01 Qxc 0.2912279E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 27 37 23 21 41 30 22 40 43 28 29 38 34 33 35 24 39 20 31 42 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 12 13 8 18 9 17 9 7 17 9 7 15 18 13 14 10 11 12 14 10 14 16 16 1.902821 0.989551 1.914957 1.000492 1.736945 1.499588 1.800495 1.740954 1.630126 0.980594 1.986373 1.601948 1.571866 1.897096 1.736135 1.762137 2.401873 1.982437 2.248841 1.732330 1.010870 1.903845 0.989731 1.916204 1.000634 1.737035 1.499613 1.809676 1.740962 1.631180 0.980945 1.999225 1.602600 1.571921 1.897585 1.736151 1.762060 2.403172 1.983238 2.250169 1.740385 1.011113 23 19 23 16 21 20 24 20 21 17 29 21 20 23 21 21 27 23 27 23 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O P W W O O O O O H H H H -0.7788 -0.7913 -0.7755 -0.8662 -0.7808 -0.7187 1.9503 2.4228 2.3804 -1.0012 -0.7715 -0.8403 -0.7118 -1.0208 0.3431 0.3213 0.3067 0.3321 1.8849 1.8777 1.9671 1.9136 1.9654 1.8615 2.6317 2.1077 2.1257 1.9409 1.9669 1.9651 1.8599 1.8895 0.5697 0.5314 0.5447 0.5397 4.8601 4.8809 4.7717 4.9101 4.7799 4.8165 7.6020 6.1065 6.1099 5.0262 4.7684 4.8394 4.8095 5.0919 0.0872 0.1473 0.1486 0.1282 0.0338 0.0326 0.0366 0.0425 0.0354 0.0407 0.8160 3.3365 3.3577 0.0340 0.0363 0.0358 0.0424 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0266 14.0263 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 O O O O O O P W W O O O O O H H H H -0.575674 -0.614639 -0.819241 -0.853388 -0.820670 -0.494261 2.020118 2.445143 2.446681 -0.947210 -0.808277 -0.786909 -0.563954 -0.988076 0.147091 0.077036 0.052755 0.083473 -0.723409 -0.744971 -0.706670 -0.781665 -0.690491 -0.653748 1.569377 1.918276 1.939863 -0.750959 -0.678412 -0.683773 -0.665507 -0.766373 0.421541 0.309789 0.318177 0.368954 -1.153961 -0.926715 -0.779924 -0.895150 -0.734774 -1.056873 1.941104 1.889333 2.185389 -0.787063 -0.604217 -0.761304 -0.791158 -0.954486 0.459998 0.449037 0.520133 1.000629 10.51509486 2.13857514 12.95557174 16.82223417 -0.29234370 -2.21061535 -29.94159519 -7.50389396 1.24267138 7.79623766 -107.4949 111.6258 -15.4066 -116.6528 -2.5025 -130.4310 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 0 Feb15-2024 12:49:12 Nodes: 1 Procs: 1 Feb15-2024 12:49:13 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Feb15-2024 12:49:13 Nodes: 1 Procs: 1 Feb15-2024 12:49:14 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb15-2024 12:49:16 Nodes: 1 Procs: 1 Feb15-2024 12:49:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb15-2024 12:49:17 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -4.79323232 -4.79324433 -4.79323744 -4.79324622 -4.79325026 GEOMETRY CONVERGED