ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.04 2.11 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.47 0.07 1.88 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.58 0.06 2.03 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.09 3.10 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:54 Hydrogen (TZP) c3-18 c3-18 c3-18 c3-18 c3-18 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.98 0.06 1.49 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Jun10-2024 15:28:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:16 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1034.4102000000003 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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.O ADF 2019.304 Jun10-2024 15:28:59 1 1 Oxygen TZP 1s t21.Mo ADF 2019.304 Jun10-2024 15:28:33 1 1 Molybdenum TZP 3d t21.W ADF 2019.304 Jun10-2024 15:28:46 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun10-2024 15:28:20 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun10-2024 15:28:11 1 1 Hydrogen TZP 1 1 -6.67177151 0.45784937 0.00100000 F 0.16825455 0.00066667 F 0.45784937 0.16825455 0.17760658 0.01000000 F 0.05930855 0.00666667 F Cartesian 1034.4102000000003 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AuxInfo=1/0/N:15,23,6,18,25;2;10;12;1;3;5;7;9;11;13;14;16;17;19;20;21;22;24;8;4/E:(3,4,5);;;;;;;;;;;;;;;;;;;;/CRV:1.4,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;/rA:26nO1MoOWO1O1O1WO1MoO1MoOO1As4OOO3O1O1OO1OO1OH/rB:;;s3;s2;;s4;;;s1s9;;s3s11;s2s8;s2;s6;s4s10;s8s10;s2s12s15;s8;s8;s2s12;s4;s15;s12;s4s15;s23;/rC:-2.8714,2.8106,1.3546;.723,-3.0536,-.4308;2.1946,1.3066,-.3564;.988,2.7871,-.5556;1.2199,-3.8589,1.0137;-1.5055,-.7949,1.7607;1.5562,3.9951,.5532;-2.6269,-1.5169,-.153;-3.6539,2.8827,-1.27;-2.4081,2.2793,-.2258;3.3908,-.7427,1.292;2.9044,-.4828,-.3664;-1.1827,-2.764,-.1671;.658,-4.2651,-1.6718;-.0617,-.0326,1.3762;-.8881,3.2232,-.9117;-2.5792,.3902,-.4345;.7139,-.8746,.0599;-3.8677,-2.0387,.9461;-3.288,-1.9077,-1.7224;2.3716,-2.1904,-1.0878;1.5352,3.3225,-2.1239;1.0422,-.0533,2.7536;4.356,-.2558,-1.2886;-.2803,1.5887,.8369;1.9439,-.2948,2.3923;/R:/0/N:15,10,2,12,23,6,1,9,5,14,11,24,19,20,7,22,25,17,16,21,13,3,18,8,4/E:(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,23.3 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 -7.524 -7.453 -7.422 -7.376 -7.336 -7.193 -7.172 -7.041 -6.998 -6.929 -3.606 -3.534 -3.466 -3.316 -3.253 -3.174 -2.951 -2.760 -2.545 -2.266 A A A A A A A A A A A A A A A A A A A A 0.00000000037607 0.00025455202744 0.00013921383088 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 74 74 33 1 -2.871391 2.810631 1.354636 2.194645 1.306567 -0.356412 1.219933 -3.858866 1.013667 -1.505542 -0.794927 1.760743 1.556239 3.995145 0.553226 -3.653911 2.882683 -1.269973 3.390764 -0.742665 1.291963 -1.182739 -2.764006 -0.167070 0.658006 -4.265107 -1.671789 -0.888052 3.223179 -0.911669 -2.579180 0.390155 -0.434536 0.713856 -0.874637 0.059854 -3.867677 -2.038650 0.946067 -3.287971 -1.907665 -1.722393 2.371550 -2.190353 -1.087793 1.535149 3.322496 -2.123858 1.042162 -0.053259 2.753602 4.356020 -0.255818 -1.288561 -0.280268 1.588725 0.836906 0.722953 -3.053577 -0.430838 -2.408093 2.279287 -0.225790 2.904396 -0.482768 -0.366425 0.987981 2.787141 -0.555621 -2.626945 -1.516908 -0.153006 -0.061698 -0.032560 1.376222 1.943912 -0.294843 2.392348 1 3 -3 -2.871391 2.810631 1.354636 Rho 0.3194682E+03 3,-3 2 3 -3 2.194645 1.306567 -0.356412 Rho 0.3188178E+03 3,-3 3 3 -3 1.219933 -3.858866 1.013667 Rho 0.3194892E+03 3,-3 4 3 -3 -1.505542 -0.794927 1.760743 Rho 0.3192289E+03 3,-3 5 3 -3 1.556239 3.995145 0.553226 Rho 0.3193514E+03 3,-3 6 3 -3 -3.653911 2.882683 -1.269973 Rho 0.3194559E+03 3,-3 7 3 -3 3.390764 -0.742665 1.291963 Rho 0.3194114E+03 3,-3 8 3 -3 -1.182739 -2.764006 -0.167070 Rho 0.3188596E+03 3,-3 9 3 -3 0.658006 -4.265107 -1.671789 Rho 0.3194666E+03 3,-3 10 3 -3 -0.888052 3.223179 -0.911669 Rho 0.3189779E+03 3,-3 11 3 -3 -2.579180 0.390155 -0.434536 Rho 0.3188162E+03 3,-3 12 3 -3 0.713856 -0.874637 0.059854 Rho 0.3190334E+03 3,-3 13 3 -3 -3.867677 -2.038650 0.946067 Rho 0.3193438E+03 3,-3 14 3 -3 -3.287971 -1.907665 -1.722393 Rho 0.3193151E+03 3,-3 15 3 -3 2.371550 -2.190353 -1.087793 Rho 0.3190798E+03 3,-3 16 3 -3 1.535149 3.322496 -2.123858 Rho 0.3193218E+03 3,-3 17 3 -3 1.042162 -0.053259 2.753602 Rho 0.3189422E+03 3,-3 18 3 -3 4.356020 -0.255818 -1.288561 Rho 0.3194669E+03 3,-3 19 3 -3 -0.280268 1.588725 0.836906 Rho 0.3190547E+03 3,-3 20 3 -3 0.722953 -3.053577 -0.430838 Rho 0.1240648E+06 3,-3 21 3 -3 -2.408093 2.279287 -0.225790 Rho 0.1240649E+06 3,-3 22 3 -3 2.904396 -0.482768 -0.366425 Rho 0.1240649E+06 3,-3 23 3 -3 0.987981 2.787141 -0.555621 Rho 0.4361415E+07 3,-3 24 3 -3 -2.626945 -1.516908 -0.153006 Rho 0.4361415E+07 3,-3 25 3 -3 -0.061698 -0.032560 1.376222 Rho 0.4276102E+05 3,-3 26 3 -3 1.943912 -0.294843 2.392348 Rho 0.4366624E+00 3,-3 27 3 -1 -3.300787 -1.800181 0.442261 Rho 0.2444752E+00 |GRAD(Rho)| 0.1205550E-12 GRAD(Rho)x 0.8866811E-13 GRAD(Rho)y 0.3481460E-13 GRAD(Rho)z -0.7388794E-13 Laplacian 0.8602772E+00 (-1/4)Del**2(Rho)) -0.2150693E+00 Diamond 0.3144166E+01 Metallicity 0.7656545E+01 Ellipticity 0.1872076E-02 Gb(Abramov) 0.4178275E+00 Vb(Abramov) -0.6205857E+00 Hb(Abramov) -0.2027582E+00 Ex_ueg -0.1129011E+00 Ec_ueg -0.1474902E-01 Delta_ex -0.1046146E+00 Delta_ec 0.1920772E-01 Delta_et -0.2676067E+00 Pxc 0.7654820E+01 Qxc -0.5446488E+01 3,-1 28 3 -1 -2.008661 -1.122619 0.814496 Rho 0.5620220E-01 |GRAD(Rho)| 0.9922411E-16 GRAD(Rho)x -0.5830424E-16 GRAD(Rho)y -0.7388499E-16 GRAD(Rho)z 0.3141730E-16 Laplacian 0.2126609E+00 (-1/4)Del**2(Rho)) -0.5316522E-01 Diamond 0.1236555E+00 Metallicity 0.2672069E+01 Ellipticity 0.1750911E-02 Gb(Abramov) 0.5912034E-01 Vb(Abramov) -0.6507546E-01 Hb(Abramov) -0.5955120E-02 Ex_ueg -0.1589972E-01 Ec_ueg -0.2760472E-02 Delta_ex -0.1792954E-01 Delta_ec 0.6151568E-02 Delta_et -0.6678851E-01 Pxc 0.5759783E+01 Qxc -0.2914630E+01 3,-1 29 3 +1 -0.705900 -1.426797 0.427771 Rho 0.1252087E-01 |GRAD(Rho)| 0.1991194E-16 GRAD(Rho)x -0.6234682E-17 GRAD(Rho)y -0.1687197E-16 GRAD(Rho)z -0.8541123E-17 Laplacian 0.5029444E-01 (-1/4)Del**2(Rho)) -0.1257361E-01 Diamond 0.1753534E-02 Metallicity 0.9250187E+00 Ellipticity -0.1296026E+01 Gb(Abramov) 0.1032088E-01 Vb(Abramov) -0.8068145E-02 Hb(Abramov) 0.2252733E-02 Ex_ueg -0.2147324E-02 Ec_ueg -0.4836671E-03 Delta_ex -0.2395594E-02 Delta_ec 0.4662280E-03 Delta_et -0.3672443E-02 Pxc 0.4439673E+01 Qxc -0.5138246E+01 3,+1 30 3 -1 -3.074414 2.602764 -0.783633 Rho 0.2293660E+00 |GRAD(Rho)| 0.6050969E-15 GRAD(Rho)x -0.3781155E-15 GRAD(Rho)y 0.3149607E-15 GRAD(Rho)z -0.3520947E-15 Laplacian 0.8349692E+00 (-1/4)Del**2(Rho)) -0.2087423E+00 Diamond 0.2793115E+01 Metallicity 0.7092908E+01 Ellipticity 0.1766119E-01 Gb(Abramov) 0.3859265E+00 Vb(Abramov) -0.5631108E+00 Hb(Abramov) -0.1771842E+00 Ex_ueg -0.1036948E+00 Ec_ueg -0.1370711E-01 Delta_ex -0.9967919E-01 Delta_ec 0.1865982E-01 Delta_et -0.2578680E+00 Pxc 0.7565038E+01 Qxc -0.5341916E+01 3,-1 31 3 -1 -2.496257 1.280632 -0.324796 Rho 0.1392844E+00 |GRAD(Rho)| 0.1534999E-15 GRAD(Rho)x 0.8963980E-16 GRAD(Rho)y -0.1245206E-15 GRAD(Rho)z 0.4641741E-17 Laplacian 0.5971527E+00 (-1/4)Del**2(Rho)) -0.1492882E+00 Diamond 0.1097888E+01 Metallicity 0.4318822E+01 Ellipticity 0.2339576E-01 Gb(Abramov) 0.2069836E+00 Vb(Abramov) -0.2646791E+00 Hb(Abramov) -0.5769545E-01 Ex_ueg -0.5332388E-01 Ec_ueg -0.7761131E-02 Delta_ex -0.6287570E-01 Delta_ec 0.1524981E-01 Delta_et -0.2004576E+00 Pxc 0.6870633E+01 Qxc -0.4123049E+01 3,-1 32 3 -1 -2.597908 -0.500638 -0.292620 Rho 0.1416415E+00 |GRAD(Rho)| 0.6504935E-12 GRAD(Rho)x -0.3256523E-13 GRAD(Rho)y -0.6468324E-12 GRAD(Rho)z 0.6073908E-13 Laplacian 0.5980351E+00 (-1/4)Del**2(Rho)) -0.1495088E+00 Diamond 0.1142176E+01 Metallicity 0.4434764E+01 Ellipticity 0.1877680E-01 Gb(Abramov) 0.2101786E+00 Vb(Abramov) -0.2708483E+00 Hb(Abramov) -0.6066977E-01 Ex_ueg -0.5453044E-01 Ec_ueg -0.7910614E-02 Delta_ex -0.6344526E-01 Delta_ec 0.1559891E-01 Delta_et -0.2063894E+00 Pxc 0.6893326E+01 Qxc -0.4067290E+01 3,-1 33 3 -1 -1.314318 1.895197 0.312976 Rho 0.3739262E-01 |GRAD(Rho)| 0.4682285E-14 GRAD(Rho)x -0.3997312E-14 GRAD(Rho)y 0.1778344E-14 GRAD(Rho)z -0.1668167E-14 Laplacian 0.1497528E+00 (-1/4)Del**2(Rho)) -0.3743821E-01 Diamond 0.5152662E-01 Metallicity 0.1924042E+01 Ellipticity 0.8816344E-01 Gb(Abramov) 0.3696425E-01 Vb(Abramov) -0.3649030E-01 Hb(Abramov) 0.4739536E-03 Ex_ueg -0.9234915E-02 Ec_ueg -0.1730864E-02 Delta_ex -0.1149038E-01 Delta_ec 0.4514752E-02 Delta_et -0.4406057E-01 Pxc 0.5335436E+01 Qxc -0.2545076E+01 3,-1 34 3 -1 -2.656794 2.564739 0.621099 Rho 0.2323585E+00 |GRAD(Rho)| 0.1844111E-10 GRAD(Rho)x -0.4948020E-11 GRAD(Rho)y 0.5678068E-11 GRAD(Rho)z 0.1683304E-10 Laplacian 0.8134148E+00 (-1/4)Del**2(Rho)) -0.2033537E+00 Diamond 0.2815323E+01 Metallicity 0.7439869E+01 Ellipticity 0.2366632E-02 Gb(Abramov) 0.3877233E+00 Vb(Abramov) -0.5720929E+00 Hb(Abramov) -0.1843696E+00 Ex_ueg -0.1055026E+00 Ec_ueg -0.1391248E-01 Delta_ex -0.9772038E-01 Delta_ec 0.1862098E-01 Delta_et -0.2596473E+00 Pxc 0.7583307E+01 Qxc -0.5247864E+01 3,-1 35 3 -1 -1.845990 -2.168411 -0.160655 Rho 0.1516877E+00 |GRAD(Rho)| 0.1644986E-12 GRAD(Rho)x -0.1285954E-12 GRAD(Rho)y 0.1021350E-12 GRAD(Rho)z 0.9563208E-14 Laplacian 0.6162686E+00 (-1/4)Del**2(Rho)) -0.1540671E+00 Diamond 0.1272985E+01 Metallicity 0.4824218E+01 Ellipticity 0.7796618E-02 Gb(Abramov) 0.2265870E+00 Vb(Abramov) -0.2991069E+00 Hb(Abramov) -0.7251987E-01 Ex_ueg -0.5974736E-01 Ec_ueg -0.8551636E-02 Delta_ex -0.6643471E-01 Delta_ec 0.1571922E-01 Delta_et -0.2098741E+00 Pxc 0.6986659E+01 Qxc -0.4226337E+01 3,-1 36 3 +1 -1.381243 0.435674 0.457532 Rho 0.1239914E-01 |GRAD(Rho)| 0.3359972E-14 GRAD(Rho)x 0.1648041E-14 GRAD(Rho)y -0.1372436E-14 GRAD(Rho)z 0.2586462E-14 Laplacian 0.4654643E-01 (-1/4)Del**2(Rho)) -0.1163661E-01 Diamond 0.2078558E-02 Metallicity 0.9833602E+00 Ellipticity -0.1733526E+01 Gb(Abramov) 0.9664902E-02 Vb(Abramov) -0.7693195E-02 Hb(Abramov) 0.1971707E-02 Ex_ueg -0.2119534E-02 Ec_ueg -0.4780259E-03 Delta_ex -0.2343179E-02 Delta_ec 0.6673014E-03 Delta_et -0.4996137E-02 Pxc 0.4433932E+01 Qxc -0.3511425E+01 3,+1 37 3 -1 0.480435 -0.045007 2.027654 Rho 0.1622337E+00 |GRAD(Rho)| 0.2662025E-15 GRAD(Rho)x -0.2046974E-15 GRAD(Rho)y 0.7860466E-17 GRAD(Rho)z -0.1700029E-15 Laplacian 0.3643393E+00 (-1/4)Del**2(Rho)) -0.9108484E-01 Diamond 0.8499952E+00 Metallicity 0.9127297E+01 Ellipticity 0.7046382E-01 Gb(Abramov) 0.1992829E+00 Vb(Abramov) -0.3074811E+00 Hb(Abramov) -0.1081981E+00 Ex_ueg -0.6534913E-01 Ec_ueg -0.9231191E-02 Delta_ex -0.4023976E-01 Delta_ec 0.9684667E-02 Delta_et -0.1318683E+00 Pxc 0.7079165E+01 Qxc -0.4154996E+01 3,-1 38 3 +1 1.775471 -0.486596 1.263057 Rho 0.1073429E-01 |GRAD(Rho)| 0.7475227E-11 GRAD(Rho)x 0.4248759E-11 GRAD(Rho)y -0.7234715E-13 GRAD(Rho)z -0.6149946E-11 Laplacian 0.4111229E-01 (-1/4)Del**2(Rho)) -0.1027807E-01 Diamond 0.1206168E-02 Metallicity 0.8755151E+00 Ellipticity -0.1310045E+01 Gb(Abramov) 0.8351816E-02 Vb(Abramov) -0.6425560E-02 Hb(Abramov) 0.1926256E-02 Ex_ueg -0.1748837E-02 Ec_ueg -0.4014592E-03 Delta_ex -0.1892857E-02 Delta_ec 0.4092008E-03 Delta_et -0.3086328E-02 Pxc 0.4356202E+01 Qxc -0.4625741E+01 3,+1 39 3 -1 -0.160806 0.748915 1.112598 Rho 0.1762605E+00 |GRAD(Rho)| 0.2879759E-15 GRAD(Rho)x -0.8586881E-16 GRAD(Rho)y -0.2740863E-15 GRAD(Rho)z -0.2081668E-16 Laplacian 0.4439539E+00 (-1/4)Del**2(Rho)) -0.1109885E+00 Diamond 0.1114389E+01 Metallicity 0.8600695E+01 Ellipticity 0.1659321E-01 Gb(Abramov) 0.2330887E+00 Vb(Abramov) -0.3551888E+00 Hb(Abramov) -0.1221002E+00 Ex_ueg -0.7298916E-01 Ec_ueg -0.1014526E-01 Delta_ex -0.4980576E-01 Delta_ec 0.1113157E-01 Delta_et -0.1521215E+00 Pxc 0.7194413E+01 Qxc -0.4474278E+01 3,-1 40 3 +1 -0.954275 2.246892 0.014298 Rho 0.2976307E-01 |GRAD(Rho)| 0.8362768E-16 GRAD(Rho)x -0.3664931E-16 GRAD(Rho)y 0.5387843E-16 GRAD(Rho)z -0.5241690E-16 Laplacian 0.1201986E+00 (-1/4)Del**2(Rho)) -0.3004966E-01 Diamond 0.1674347E-01 Metallicity 0.1638739E+01 Ellipticity -0.2241967E+01 Gb(Abramov) 0.2824037E-01 Vb(Abramov) -0.2643107E-01 Hb(Abramov) 0.1809295E-02 Ex_ueg -0.6812220E-02 Ec_ueg -0.1331392E-02 Delta_ex -0.7554778E-02 Delta_ec 0.1540835E-02 Delta_et -0.1423296E-01 Pxc 0.5116613E+01 Qxc -0.4903042E+01 3,+1 41 3 -1 -0.013863 3.001055 -0.729353 Rho 0.1365185E+00 |GRAD(Rho)| 0.2955610E-15 GRAD(Rho)x -0.2912438E-15 GRAD(Rho)y -0.5021211E-16 GRAD(Rho)z 0.3479611E-17 Laplacian 0.5296582E+00 (-1/4)Del**2(Rho)) -0.1324145E+00 Diamond 0.9733339E+00 Metallicity 0.4709086E+01 Ellipticity 0.4742902E-01 Gb(Abramov) 0.1922016E+00 Vb(Abramov) -0.2519887E+00 Hb(Abramov) -0.5978707E-01 Ex_ueg -0.5191670E-01 Ec_ueg -0.7586171E-02 Delta_ex -0.5575377E-01 Delta_ec 0.1405067E-01 Delta_et -0.1850690E+00 Pxc 0.6843597E+01 Qxc -0.3968050E+01 3,-1 42 3 +1 1.003965 0.703624 0.300485 Rho 0.1290826E-01 |GRAD(Rho)| 0.3095189E-15 GRAD(Rho)x -0.2413832E-17 GRAD(Rho)y -0.3011021E-15 GRAD(Rho)z 0.7164951E-16 Laplacian 0.5173371E-01 (-1/4)Del**2(Rho)) -0.1293343E-01 Diamond 0.2186156E-02 Metallicity 0.9461332E+00 Ellipticity -0.1466773E+01 Gb(Abramov) 0.1066174E-01 Vb(Abramov) -0.8390058E-02 Hb(Abramov) 0.2271685E-02 Ex_ueg -0.2236361E-02 Ec_ueg -0.5016581E-03 Delta_ex -0.2564939E-02 Delta_ec 0.6223034E-03 Delta_et -0.4786227E-02 Pxc 0.4457939E+01 Qxc -0.4121685E+01 3,+1 43 3 -1 0.345756 2.131428 0.166119 Rho 0.6896625E-01 |GRAD(Rho)| 0.3105832E-16 GRAD(Rho)x -0.3091670E-17 GRAD(Rho)y -0.1259030E-16 GRAD(Rho)z -0.2822314E-16 Laplacian 0.2771685E+00 (-1/4)Del**2(Rho)) -0.6929212E-01 Diamond 0.2139176E+00 Metallicity 0.2883569E+01 Ellipticity 0.4528310E-01 Gb(Abramov) 0.7949618E-01 Vb(Abramov) -0.8970023E-01 Hb(Abramov) -0.1020406E-01 Ex_ueg -0.2088818E-01 Ec_ueg -0.3487378E-02 Delta_ex -0.2465985E-01 Delta_ec 0.8055792E-02 Delta_et -0.9206408E-01 Pxc 0.5989651E+01 Qxc -0.3061133E+01 3,-1 44 3 -1 0.314101 -0.441483 0.746766 Rho 0.1671693E+00 |GRAD(Rho)| 0.1849251E-15 GRAD(Rho)x -0.9714451E-16 GRAD(Rho)y -0.3816392E-16 GRAD(Rho)z 0.1526557E-15 Laplacian 0.4176847E+00 (-1/4)Del**2(Rho)) -0.1044212E+00 Diamond 0.9779671E+00 Metallicity 0.8369361E+01 Ellipticity 0.2789332E-01 Gb(Abramov) 0.2152706E+00 Vb(Abramov) -0.3261199E+00 Hb(Abramov) -0.1108494E+00 Ex_ueg -0.6801331E-01 Ec_ueg -0.9551511E-02 Delta_ex -0.4619475E-01 Delta_ec 0.1052504E-01 Delta_et -0.1426640E+00 Pxc 0.7120686E+01 Qxc -0.4389034E+01 3,-1 45 3 -1 0.703597 -1.927497 -0.149430 Rho 0.6542500E-01 |GRAD(Rho)| 0.3478869E-13 GRAD(Rho)x 0.1843340E-14 GRAD(Rho)y -0.3389287E-13 GRAD(Rho)z -0.7624213E-14 Laplacian 0.2655994E+00 (-1/4)Del**2(Rho)) -0.6639984E-01 Diamond 0.1936377E+00 Metallicity 0.2756083E+01 Ellipticity 0.2567412E-01 Gb(Abramov) 0.7476714E-01 Vb(Abramov) -0.8313444E-01 Hb(Abramov) -0.8367299E-02 Ex_ueg -0.1947048E-01 Ec_ueg -0.3283757E-02 Delta_ex -0.2339633E-01 Delta_ec 0.7874997E-02 Delta_et -0.8892592E-01 Pxc 0.5929330E+01 Qxc -0.2970964E+01 3,-1 46 3 -1 0.688670 -3.699573 -1.097201 Rho 0.2285418E+00 |GRAD(Rho)| 0.7105994E-15 GRAD(Rho)x 0.5341729E-16 GRAD(Rho)y 0.4788379E-15 GRAD(Rho)z 0.5223144E-15 Laplacian 0.8438517E+00 (-1/4)Del**2(Rho)) -0.2109629E+00 Diamond 0.2813238E+01 Metallicity 0.6976265E+01 Ellipticity 0.3007862E-01 Gb(Abramov) 0.3859308E+00 Vb(Abramov) -0.5608987E+00 Hb(Abramov) -0.1749679E+00 Ex_ueg -0.1031983E+00 Ec_ueg -0.1365063E-01 Delta_ex -0.1006602E+00 Delta_ec 0.1890451E-01 Delta_et -0.2613165E+00 Pxc 0.7559962E+01 Qxc -0.5324666E+01 3,-1 47 3 -1 0.989755 -3.486501 0.342539 Rho 0.2342555E+00 |GRAD(Rho)| 0.5797904E-15 GRAD(Rho)x -0.1858323E-15 GRAD(Rho)y 0.9600610E-16 GRAD(Rho)z -0.5407458E-15 Laplacian 0.8186838E+00 (-1/4)Del**2(Rho)) -0.2046710E+00 Diamond 0.2853014E+01 Metallicity 0.7492844E+01 Ellipticity 0.8971830E-02 Gb(Abramov) 0.3920419E+00 Vb(Abramov) -0.5794128E+00 Hb(Abramov) -0.1873709E+00 Ex_ueg -0.1066526E+00 Ec_ueg -0.1404292E-01 Delta_ex -0.9851472E-01 Delta_ec 0.1861519E-01 Delta_et -0.2593333E+00 Pxc 0.7594762E+01 Qxc -0.5292169E+01 3,-1 48 3 -1 1.282098 3.075741 -1.404992 Rho 0.2389957E+00 |GRAD(Rho)| 0.6440424E-15 GRAD(Rho)x 0.1710058E-15 GRAD(Rho)y -0.4342230E-16 GRAD(Rho)z -0.6194047E-15 Laplacian 0.8945291E+00 (-1/4)Del**2(Rho)) -0.2236323E+00 Diamond 0.3127396E+01 Metallicity 0.7090367E+01 Ellipticity 0.2488665E-01 Gb(Abramov) 0.4133607E+00 Vb(Abramov) -0.6030891E+00 Hb(Abramov) -0.1897284E+00 Ex_ueg -0.1095398E+00 Ec_ueg -0.1436971E-01 Delta_ex -0.1078500E+00 Delta_ec 0.1959079E-01 Delta_et -0.2704721E+00 Pxc 0.7622960E+01 Qxc -0.5505137E+01 3,-1 49 3 -1 1.297004 3.443706 0.044397 Rho 0.2456595E+00 |GRAD(Rho)| 0.6549763E-13 GRAD(Rho)x -0.2209975E-13 GRAD(Rho)y -0.4651065E-13 GRAD(Rho)z -0.4047592E-13 Laplacian 0.8645211E+00 (-1/4)Del**2(Rho)) -0.2161303E+00 Diamond 0.3171118E+01 Metallicity 0.7680571E+01 Ellipticity 0.8534692E-02 Gb(Abramov) 0.4207542E+00 Vb(Abramov) -0.6253781E+00 Hb(Abramov) -0.2046239E+00 Ex_ueg -0.1136309E+00 Ec_ueg -0.1483122E-01 Delta_ex -0.1052274E+00 Delta_ec 0.1921038E-01 Delta_et -0.2674014E+00 Pxc 0.7661605E+01 Qxc -0.5477632E+01 3,-1 50 3 -1 2.409642 -0.444693 1.966825 Rho 0.2958464E-01 |GRAD(Rho)| 0.3184737E-16 GRAD(Rho)x 0.3027728E-16 GRAD(Rho)y -0.9641690E-17 GRAD(Rho)z -0.2139961E-17 Laplacian 0.9203253E-01 (-1/4)Del**2(Rho)) -0.2300813E-01 Diamond 0.3425868E-01 Metallicity 0.2118925E+01 Ellipticity 0.3954987E-01 Gb(Abramov) 0.2346417E-01 Vb(Abramov) -0.2392022E-01 Hb(Abramov) -0.4560414E-03 Ex_ueg -0.6757823E-02 Ec_ueg -0.1322202E-02 Delta_ex -0.7644129E-02 Delta_ec 0.4517401E-02 Delta_et -0.4122821E-01 Pxc 0.5111035E+01 Qxc -0.1692152E+01 3,-1 51 3 -1 1.741208 -0.241009 2.467490 Rho 0.3150884E+00 |GRAD(Rho)| 0.2236953E-12 GRAD(Rho)x -0.1773933E-12 GRAD(Rho)y 0.5921237E-13 GRAD(Rho)z 0.1227399E-12 Laplacian -0.1624878E+01 (-1/4)Del**2(Rho)) 0.4062194E+00 Diamond 0.5586471E+01 Metallicity -0.6187470E+01 Ellipticity 0.1672872E-01 Gb(Abramov) 0.1480988E+00 Vb(Abramov) -0.7024171E+00 Hb(Abramov) -0.5543183E+00 Ex_ueg -0.1583537E+00 Ec_ueg -0.1978448E-01 Delta_ex 0.1607842E+00 Delta_ec 0.5677272E-01 Delta_et -0.1338823E+01 Pxc 0.8003935E+01 Qxc 0.2832067E+01 3,-1 52 3 +1 1.471497 -1.629512 -0.445802 Rho 0.3623539E-01 |GRAD(Rho)| 0.1281153E-15 GRAD(Rho)x -0.8277917E-16 GRAD(Rho)y -0.7942704E-16 GRAD(Rho)z 0.5703051E-16 Laplacian 0.1578241E+00 (-1/4)Del**2(Rho)) -0.3945602E-01 Diamond 0.3622178E-01 Metallicity 0.1732453E+01 Ellipticity -0.1046040E+02 Gb(Abramov) 0.3769663E-01 Vb(Abramov) -0.3593724E-01 Hb(Abramov) 0.1759389E-02 Ex_ueg -0.8855825E-02 Ec_ueg -0.1669499E-02 Delta_ex -0.1096977E-01 Delta_ec 0.2890027E-02 Delta_et -0.2786746E-01 Pxc 0.5304482E+01 Qxc -0.3795732E+01 3,+1 53 3 -1 1.582678 -2.578326 -0.764839 Rho 0.1263854E+00 |GRAD(Rho)| 0.1114561E-15 GRAD(Rho)x 0.7604323E-16 GRAD(Rho)y 0.7878084E-16 GRAD(Rho)z -0.2082007E-16 Laplacian 0.4657834E+00 (-1/4)Del**2(Rho)) -0.1164459E+00 Diamond 0.7766481E+00 Metallicity 0.4708949E+01 Ellipticity 0.5159607E-01 Gb(Abramov) 0.1690202E+00 Vb(Abramov) -0.2215945E+00 Hb(Abramov) -0.5257431E-01 Ex_ueg -0.4684331E-01 Ec_ueg -0.6949453E-02 Delta_ex -0.4808535E-01 Delta_ec 0.1250503E-01 Delta_et -0.1624868E+00 Pxc 0.6740575E+01 Qxc -0.3845281E+01 3,-1 54 3 -1 2.517468 0.456316 -0.364885 Rho 0.1344585E+00 |GRAD(Rho)| 0.1737032E-11 GRAD(Rho)x -0.6685186E-12 GRAD(Rho)y 0.1603233E-11 GRAD(Rho)z 0.2101132E-14 Laplacian 0.5706277E+00 (-1/4)Del**2(Rho)) -0.1426569E+00 Diamond 0.1009256E+01 Metallicity 0.4261612E+01 Ellipticity 0.2722970E-01 Gb(Abramov) 0.1964294E+00 Vb(Abramov) -0.2502018E+00 Hb(Abramov) -0.5377245E-01 Ex_ueg -0.5087479E-01 Ec_ueg -0.7456184E-02 Delta_ex -0.5961142E-01 Delta_ec 0.1477316E-01 Delta_et -0.1933055E+00 Pxc 0.6823168E+01 Qxc -0.4035115E+01 3,-1 55 3 -1 3.163537 -0.621395 0.520914 Rho 0.2223762E+00 |GRAD(Rho)| 0.5873014E-15 GRAD(Rho)x -0.6537739E-16 GRAD(Rho)y 0.5099816E-15 GRAD(Rho)z -0.2838441E-15 Laplacian 0.7825748E+00 (-1/4)Del**2(Rho)) -0.1956437E+00 Diamond 0.2556282E+01 Metallicity 0.7187334E+01 Ellipticity 0.1544609E-01 Gb(Abramov) 0.3647886E+00 Vb(Abramov) -0.5339335E+00 Hb(Abramov) -0.1691449E+00 Ex_ueg -0.9950300E-01 Ec_ueg -0.1322935E-01 Delta_ex -0.9287823E-01 Delta_ec 0.1800467E-01 Delta_et -0.2498749E+00 Pxc 0.7521385E+01 Qxc -0.5158563E+01 3,-1 56 3 -1 3.679064 -0.362265 -0.861666 Rho 0.2287367E+00 |GRAD(Rho)| 0.1322435E-15 GRAD(Rho)x 0.9297034E-16 GRAD(Rho)y -0.8944668E-17 GRAD(Rho)z -0.9362086E-16 Laplacian 0.8554085E+00 (-1/4)Del**2(Rho)) -0.2138521E+00 Diamond 0.2836703E+01 Metallicity 0.6891798E+01 Ellipticity 0.2049149E-01 Gb(Abramov) 0.3882057E+00 Vb(Abramov) -0.5625593E+00 Hb(Abramov) -0.1743536E+00 Ex_ueg -0.1033156E+00 Ec_ueg -0.1366399E-01 Delta_ex -0.1019593E+00 Delta_ec 0.1897639E-01 Delta_et -0.2615633E+00 Pxc 0.7561164E+01 Qxc -0.5372955E+01 3,-1 57 3 -1 -0.762951 -0.401758 1.559693 Rho 0.1960948E+00 |GRAD(Rho)| 0.7628936E-13 GRAD(Rho)x -0.1498107E-13 GRAD(Rho)y -0.7045059E-13 GRAD(Rho)z 0.2514655E-13 Laplacian 0.5158130E+00 (-1/4)Del**2(Rho)) -0.1289532E+00 Diamond 0.1435955E+01 Metallicity 0.8842284E+01 Ellipticity 0.2139167E-01 Gb(Abramov) 0.2760090E+00 Vb(Abramov) -0.4230648E+00 Hb(Abramov) -0.1470558E+00 Ex_ueg -0.8414079E-01 Ec_ueg -0.1145711E-01 Delta_ex -0.5919028E-01 Delta_ec 0.1213182E-01 Delta_et -0.1662575E+00 Pxc 0.7343982E+01 Qxc -0.4878929E+01 3,-1 58 3 -1 -0.278988 -2.882199 -0.294115 Rho 0.1282751E+00 |GRAD(Rho)| 0.1073563E-12 GRAD(Rho)x 0.1023988E-12 GRAD(Rho)y -0.2963610E-13 GRAD(Rho)z -0.1271106E-13 Laplacian 0.5378818E+00 (-1/4)Del**2(Rho)) -0.1344704E+00 Diamond 0.8978964E+00 Metallicity 0.4179876E+01 Ellipticity 0.3752068E-01 Gb(Abramov) 0.1833253E+00 Vb(Abramov) -0.2321801E+00 Hb(Abramov) -0.4885482E-01 Ex_ueg -0.4777948E-01 Ec_ueg -0.7067676E-02 Delta_ex -0.5554085E-01 Delta_ec 0.1405918E-01 Delta_et -0.1825431E+00 Pxc 0.6760281E+01 Qxc -0.3950505E+01 3,-1 59 3 -1 1.768093 -0.668487 -0.126896 Rho 0.6186348E-01 |GRAD(Rho)| 0.3877092E-15 GRAD(Rho)x 0.2878938E-15 GRAD(Rho)y 0.6052495E-16 GRAD(Rho)z -0.2525319E-15 Laplacian 0.2526828E+00 (-1/4)Del**2(Rho)) -0.6317071E-01 Diamond 0.1712575E+00 Metallicity 0.2638931E+01 Ellipticity 0.1663369E-01 Gb(Abramov) 0.6989766E-01 Vb(Abramov) -0.7662462E-01 Hb(Abramov) -0.6726952E-02 Ex_ueg -0.1807025E-01 Ec_ueg -0.3080438E-02 Delta_ex -0.2195888E-01 Delta_ec 0.7526369E-02 Delta_et -0.8382307E-01 Pxc 0.5866131E+01 Qxc -0.2917592E+01 3,-1 60 3 -1 1.618342 1.988644 -0.450176 Rho 0.1445868E+00 |GRAD(Rho)| 0.4230021E-15 GRAD(Rho)x -0.1025791E-15 GRAD(Rho)y 0.4079582E-15 GRAD(Rho)z -0.4447939E-16 Laplacian 0.6145758E+00 (-1/4)Del**2(Rho)) -0.1536439E+00 Diamond 0.1200046E+01 Metallicity 0.4466003E+01 Ellipticity 0.4267912E-02 Gb(Abramov) 0.2167917E+00 Vb(Abramov) -0.2799394E+00 Hb(Abramov) -0.6314774E-01 Ex_ueg -0.5604757E-01 Ec_ueg -0.8097899E-02 Delta_ex -0.6549530E-01 Delta_ec 0.1589228E-01 Delta_et -0.2107972E+00 Pxc 0.6921248E+01 Qxc -0.4121203E+01 3,-1 61 3 -1 2.604547 -1.381497 -0.736754 Rho 0.1413758E+00 |GRAD(Rho)| 0.6577648E-12 GRAD(Rho)x -0.1937067E-12 GRAD(Rho)y -0.5811794E-12 GRAD(Rho)z -0.2395050E-12 Laplacian 0.5166891E+00 (-1/4)Del**2(Rho)) -0.1291723E+00 Diamond 0.9878720E+00 Metallicity 0.5116925E+01 Ellipticity 0.5783542E-01 Gb(Abramov) 0.1962757E+00 Vb(Abramov) -0.2633791E+00 Hb(Abramov) -0.6710339E-01 Ex_ueg -0.5439411E-01 Ec_ueg -0.7893749E-02 Delta_ex -0.5482564E-01 Delta_ec 0.1354638E-01 Delta_et -0.1793130E+00 Pxc 0.6890784E+01 Qxc -0.4047253E+01 3,-1 62 3 -1 -1.594196 2.767421 -0.574195 Rho 0.1433318E+00 |GRAD(Rho)| 0.1120359E-15 GRAD(Rho)x -0.7735783E-16 GRAD(Rho)y -0.7040538E-16 GRAD(Rho)z 0.4013581E-16 Laplacian 0.5455116E+00 (-1/4)Del**2(Rho)) -0.1363779E+00 Diamond 0.1049444E+01 Metallicity 0.4958842E+01 Ellipticity 0.4987730E-01 Gb(Abramov) 0.2036313E+00 Vb(Abramov) -0.2708848E+00 Hb(Abramov) -0.6725344E-01 Ex_ueg -0.5539985E-01 Ec_ueg -0.8018031E-02 Delta_ex -0.5796243E-01 Delta_ec 0.1404859E-01 Delta_et -0.1859137E+00 Pxc 0.6909408E+01 Qxc -0.4125854E+01 3,-1 63 3 -1 -2.984070 -1.727571 -1.001578 Rho 0.2376389E+00 |GRAD(Rho)| 0.1367359E-13 GRAD(Rho)x 0.1035196E-13 GRAD(Rho)y -0.5467171E-14 GRAD(Rho)z 0.7064987E-14 Laplacian 0.8939657E+00 (-1/4)Del**2(Rho)) -0.2234914E+00 Diamond 0.3092349E+01 Metallicity 0.7027837E+01 Ellipticity 0.1893847E-01 Gb(Abramov) 0.4107711E+00 Vb(Abramov) -0.5980509E+00 Hb(Abramov) -0.1872797E+00 Ex_ueg -0.1087114E+00 Ec_ueg -0.1427605E-01 Delta_ex -0.1075585E+00 Delta_ec 0.1949858E-01 Delta_et -0.2686532E+00 Pxc 0.7614950E+01 Qxc -0.5516220E+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 30 31 34 47 58 46 45 53 60 54 49 41 48 43 28 57 35 32 27 63 30 62 31 33 55 50 59 61 56 44 37 39 51 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 26 18 21 24 18 23 25 26 1.730526 1.726869 1.945530 1.735507 2.233526 1.973478 1.920370 1.924985 1.735435 1.958673 1.745097 2.232439 2.332646 1.677422 1.908188 1.928323 1.737698 1.747174 1.733917 1.916216 1.908315 2.476659 1.747670 1.872104 2.265775 1.928768 1.734662 1.744535 1.765251 1.722556 1.001010 1.730587 1.726955 1.946084 1.735551 2.235745 1.974405 1.920754 1.925331 1.735528 1.959516 1.745114 2.234854 2.335544 1.677454 1.908651 1.928527 1.737782 1.747182 1.733959 1.916843 1.908540 2.478519 1.747752 1.882342 2.267151 1.929444 1.734703 1.744627 1.765664 1.722694 1.001336 24 24 24 21 25 26 24 26 24 25 22 26 29 22 25 25 24 23 24 25 27 29 24 25 27 25 24 23 24 24 19 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 O Mo O W O O O W O Mo O Mo O O As O O O O O O O O O O H -0.7181 2.2342 -0.9828 2.4004 -0.6972 -0.9092 -0.7719 2.3604 -0.7076 2.2585 -0.7550 2.2715 -0.9702 -0.6998 2.0487 -0.9693 -0.9903 -1.0350 -0.7799 -0.7770 -0.9250 -0.7774 -0.6998 -0.7021 -1.0155 0.3096 1.9806 1.9923 1.9289 2.1156 1.9815 1.9617 1.9693 2.1206 1.9778 1.9801 1.9810 1.9789 1.9326 1.9787 0.8846 1.9430 1.9291 1.9308 1.9698 1.9631 1.9470 1.9648 1.8963 1.9781 1.9377 0.5558 4.7038 6.1071 5.0265 6.1029 4.6811 4.9117 4.7657 6.1220 4.6969 6.1119 4.7401 6.1022 5.0088 4.6883 1.5131 4.9943 5.0342 5.0708 4.7739 4.7790 4.9485 4.7775 4.7668 4.6914 5.0454 0.1346 0.0337 3.6664 0.0274 3.3543 0.0347 0.0358 0.0369 3.3700 0.0330 3.6495 0.0340 3.6475 0.0288 0.0328 10.5535 0.0321 0.0270 0.0334 0.0363 0.0349 0.0295 0.0352 0.0367 0.0327 0.0324 0.0000 0.0000 0.0000 0.0000 14.0268 0.0000 0.0000 0.0000 14.0270 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 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 26 O Mo O W O O O W O Mo O Mo O O As O O O O O O O O O O H -0.990832 3.111239 -1.111550 2.451388 -0.976782 -1.001544 -0.805682 2.447669 -0.986685 3.112888 -0.950164 3.121214 -1.093060 -0.978835 2.298655 -1.079789 -1.128878 -1.202230 -0.806997 -0.827189 -1.174368 -0.821869 -0.598635 -0.980619 -1.094108 0.066763 -0.752532 2.329786 -0.837002 1.953342 -0.731794 -0.818148 -0.680177 1.954497 -0.760674 2.324397 -0.747331 2.318445 -0.848038 -0.746680 1.714878 -0.858556 -0.857179 -0.970222 -0.676564 -0.721253 -0.949195 -0.711386 -0.664317 -0.743172 -0.855046 0.333920 -0.760202 2.424180 -1.030508 2.141666 -0.756923 -0.865594 -0.687971 2.088243 -0.748219 2.429834 -0.825426 2.399800 -0.967087 -0.722492 1.847101 -0.935099 -0.998493 -0.989623 -0.663535 -0.728561 -1.015430 -0.718329 -0.785535 -0.705617 -0.946802 0.520624 3.63626166 -0.41659090 0.78252797 3.74276593 -20.45643304 -3.09604331 6.11156817 -27.43596474 2.11242168 47.89239778 -164.6272 200.6085 -69.6697 -171.1134 -6.0188 -210.8207 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:40 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Jun10-2024 15:28:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:16 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -6.67177151 -7.09384663 -7.49598044 -7.61235608 -7.67542865 -7.70206142 -7.71143757 -7.72367350 -7.72564288 -7.72897291 -7.73002876 -7.73137458 -7.73164280 -7.73197094 -7.73220350 -7.73250036 -7.73292444 -7.73340981 -7.73357330 -7.73418581 -7.73437716 -7.73463861 -7.73470774 -7.73479006 -7.73486370 -7.73490794 -7.73495922 -7.73499845 -7.73504598 -7.73511794 -7.73517549 -7.73524314 -7.73531005 -7.73543433 -7.73549236 -7.73558913 -7.73565360 -7.73572172 -7.73586261 -7.73604875 -7.73624834 -7.73639550 -7.73657478 -7.73678005 -7.73692731 -7.73714894 -7.73736439 -7.73752399 -7.73786513 -7.73809280 -7.73815665 -7.73839267 -7.73884758 -7.73913316 -7.74001482 -7.74001309 -7.74019597 -7.74025468 -7.74022715 -7.74029961 -7.74043958 -7.74071067 -7.74093756 -7.74099426 -7.74113690 -7.74123599 -7.74132649 -7.74147603 -7.74173969 -7.74189560 -7.74213033 -7.74227310 -7.74238029 -7.74248217 -7.74261354 -7.74276114 -7.74285832 -7.74312918 -7.74320591 -7.74347901 -7.74360266 -7.74366463 -7.74373693 -7.74376987 -7.74372499 -7.74370228 -7.74374440 -7.74380169 -7.74384020 -7.74383962 -7.74383556 -7.74379810 -7.74379675 -7.74385666 -7.74390072 -7.74393034 -7.74398443 -7.74406047 -7.74498504 -7.74536026 -7.74615567 -7.74515274 -7.74521180 -7.74560104 -7.74652288 -7.74725203 -7.74708383 -7.74725378 -7.74747586 -7.74747188 -7.74746416 -7.74748864 -7.74749397 -7.74751238 -7.74751969 GEOMETRY CONVERGED