ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 12:35:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.38 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 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 12:35:28 Hydrogen (TZP) 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 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 0 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 12:35:29 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 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 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 0 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 12:35:29 Nodes: 1 Procs: 1 Apr16-2024 12:35:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 12:35:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 0.48 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 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 0 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 12:35:29 Nodes: 1 Procs: 1 Apr16-2024 12:35:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 12:35:30 Nodes: 1 Procs: 1 Apr16-2024 12:35:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 12:35:31 Hydrogen (TZP) 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) 1.16 0.06 1.26 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 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 0 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 12:35:29 Nodes: 1 Procs: 1 Apr16-2024 12:35:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 12:35:30 Nodes: 1 Procs: 1 Apr16-2024 12:35:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 12:35:31 Nodes: 1 Procs: 1 Apr16-2024 12:35:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 12:35:33 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2090.726899999998 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AuxInfo=1/1/N:7;13,14,15,16,36;17;2;8;9;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;1;4;6;11;12;3;5;10/E:;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:42nWO1WWWWMoO1O1WWWOO1OOOOO1OO1OO1OOO1OO1O1O1OOOOOSiO1OOO1O1H/rB:;;;s2;;;s6;s7;;;;s5;;s3;s10;s10;s5s12;s11;s6s11;s4;s4s11;s3;s1s10;s3s7;s3;s4s6;s5;s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s6;s1;s17;/rC:.4333,-2.3195,2.8274;3.5073,-3.6852,-.1578;-.0952,2.0886,-2.5939;-.002,2.3366,2.7291;2.13,-2.6226,-.078;2.3596,2.7985,-.0714;-2.366,2.8069,.3844;3.5263,4.0375,.266;-3.5551,3.972,-.0507;-2.4994,.0349,2.3014;2.8413,-.0686,2.3418;2.8076,.3797,-2.3157;1.0475,-.9325,.9875;-.8973,-.9657,-.9392;.9875,1.0169,-.9037;-.8662,.9599,1.0308;-3.2188,-1.136,.9681;2.6647,-1.1948,-1.3325;4.0647,.2909,3.5218;3.0505,1.2971,1.116;.24,3.493,3.9964;1.2647,1.0751,3.0835;-1.202,.9742,-3.3312;-1.1495,-1.2984,2.7291;-1.3396,2.662,-1.1675;-.1722,3.4515,-3.6759;1.0936,3.0825,1.3021;1.0126,-3.3922,-1.1579;3.5101,-1.4778,1.4427;4.0165,-.0354,-3.482;3.5888,1.7357,-1.3865;-3.3836,1.5263,1.31;1.7858,-1.4037,3.6034;1.5294,1.1863,-3.3971;-1.5382,1.4063,3.3941;-.0164,-.058,-.0336;-3.6772,-.2127,3.5315;-1.4352,3.5787,1.7227;1.2469,-3.4116,1.5661;1.437,3.4579,-1.4722;.004,-3.4792,4.0352;-4.0771,-1.5558,1.1824;/R:/0/N:7,9,14,30,41,23,26,2,28,8,40,19,29,21,17,37,25,38,32,15,13,16,34,18,31,39,33,24,20,27,22,35,36,12,1,3,5,6,11,4,10/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -7.223 -7.171 -7.071 -7.010 -6.996 -6.897 -6.778 -6.714 -5.401 -5.373 -4.169 -3.843 -3.750 -3.485 -3.183 -3.148 -3.091 -3.023 -2.932 -2.781 A A A A A A A A A A A A A A A A A A A A 0.00000000061216 0.00039594183795 0.00028900595271 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 32 33 34 35 36 37 38 39 40 41 42 74 74 74 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 14 1 0.433270 -2.319541 2.827385 -0.095227 2.088591 -2.593914 -0.002025 2.336620 2.729099 2.129971 -2.622569 -0.078045 2.359597 2.798481 -0.071442 -2.499399 0.034865 2.301414 2.841274 -0.068563 2.341754 2.807624 0.379655 -2.315709 3.507339 -3.685193 -0.157829 3.526339 4.037530 0.265973 -3.555055 3.972007 -0.050658 1.047457 -0.932532 0.987479 -0.897345 -0.965702 -0.939172 0.987483 1.016902 -0.903712 -0.866186 0.959863 1.030839 -3.218779 -1.136009 0.968135 2.664667 -1.194782 -1.332489 4.064692 0.290948 3.521800 3.050516 1.297122 1.116013 0.239973 3.492996 3.996360 1.264684 1.075113 3.083452 -1.201957 0.974221 -3.331158 -1.149546 -1.298386 2.729124 -1.339610 2.661983 -1.167479 -0.172193 3.451456 -3.675892 1.093600 3.082514 1.302096 1.012586 -3.392156 -1.157850 3.510109 -1.477818 1.442683 4.016466 -0.035371 -3.482021 3.588822 1.735697 -1.386481 -3.383585 1.526318 1.309952 1.785763 -1.403688 3.603396 1.529373 1.186257 -3.397136 -1.538235 1.406257 3.394115 -3.677157 -0.212721 3.531471 -1.435224 3.578691 1.722718 1.246896 -3.411647 1.566074 1.437034 3.457935 -1.472174 0.003975 -3.479222 4.035167 -2.365959 2.806931 0.384424 -0.016388 -0.057966 -0.033554 -4.077142 -1.555790 1.182391 1 3 -3 0.433270 -2.319541 2.827385 Rho 0.4361416E+07 3,-3 2 3 -3 -0.095227 2.088591 -2.593914 Rho 0.4361414E+07 3,-3 3 3 -3 -0.002025 2.336620 2.729099 Rho 0.4361414E+07 3,-3 4 3 -3 2.129971 -2.622569 -0.078045 Rho 0.4361414E+07 3,-3 5 3 -3 2.359597 2.798481 -0.071442 Rho 0.4361414E+07 3,-3 6 3 -3 -2.499399 0.034865 2.301414 Rho 0.4361414E+07 3,-3 7 3 -3 2.841274 -0.068563 2.341754 Rho 0.4361414E+07 3,-3 8 3 -3 2.807624 0.379655 -2.315709 Rho 0.4361416E+07 3,-3 9 3 -3 3.507339 -3.685193 -0.157829 Rho 0.3193379E+03 3,-3 10 3 -3 3.526339 4.037530 0.265973 Rho 0.3193563E+03 3,-3 11 3 -3 -3.555055 3.972007 -0.050658 Rho 0.3195238E+03 3,-3 12 3 -3 1.047457 -0.932532 0.987479 Rho 0.3187279E+03 3,-3 13 3 -3 -0.897345 -0.965702 -0.939172 Rho 0.3189150E+03 3,-3 14 3 -3 0.987483 1.016902 -0.903712 Rho 0.3187254E+03 3,-3 15 3 -3 -0.866186 0.959863 1.030839 Rho 0.3187067E+03 3,-3 16 3 -3 -3.218779 -1.136009 0.968135 Rho 0.3187733E+03 3,-3 17 3 -3 2.664667 -1.194782 -1.332489 Rho 0.3187811E+03 3,-3 18 3 -3 4.064692 0.290948 3.521800 Rho 0.3193428E+03 3,-3 19 3 -3 3.050516 1.297122 1.116013 Rho 0.3188856E+03 3,-3 20 3 -3 0.239973 3.492996 3.996360 Rho 0.3193762E+03 3,-3 21 3 -3 1.264684 1.075113 3.083452 Rho 0.3189589E+03 3,-3 22 3 -3 -1.201957 0.974221 -3.331158 Rho 0.3193790E+03 3,-3 23 3 -3 -1.149546 -1.298386 2.729124 Rho 0.3187999E+03 3,-3 24 3 -3 -1.339610 2.661983 -1.167479 Rho 0.3188697E+03 3,-3 25 3 -3 -0.172193 3.451456 -3.675892 Rho 0.3193375E+03 3,-3 26 3 -3 1.093600 3.082514 1.302096 Rho 0.3188491E+03 3,-3 27 3 -3 1.012586 -3.392156 -1.157850 Rho 0.3193794E+03 3,-3 28 3 -3 3.510109 -1.477818 1.442683 Rho 0.3191498E+03 3,-3 29 3 -3 4.016466 -0.035371 -3.482021 Rho 0.3193818E+03 3,-3 30 3 -3 3.588822 1.735697 -1.386481 Rho 0.3190561E+03 3,-3 31 3 -3 -3.383585 1.526318 1.309952 Rho 0.3190654E+03 3,-3 32 3 -3 1.785763 -1.403688 3.603396 Rho 0.3190895E+03 3,-3 33 3 -3 1.529373 1.186257 -3.397136 Rho 0.3189821E+03 3,-3 34 3 -3 -1.538235 1.406257 3.394115 Rho 0.3190003E+03 3,-3 35 3 -3 -3.677157 -0.212721 3.531471 Rho 0.3194479E+03 3,-3 36 3 -3 -1.435224 3.578691 1.722718 Rho 0.3192025E+03 3,-3 37 3 -3 1.246896 -3.411647 1.566074 Rho 0.3189859E+03 3,-3 38 3 -3 1.437034 3.457935 -1.472174 Rho 0.3191540E+03 3,-3 39 3 -3 0.003975 -3.479222 4.035167 Rho 0.3193927E+03 3,-3 40 3 -3 -2.365959 2.806931 0.384424 Rho 0.1240651E+06 3,-3 41 3 -3 -0.016388 -0.057966 -0.033554 Rho 0.1943443E+04 3,-3 42 3 -3 -4.077142 -1.555790 1.182391 Rho 0.4576004E+00 3,-3 43 3 -1 -3.136419 -0.095978 2.969181 Rho 0.2543936E+00 |GRAD(Rho)| 0.5417462E-15 GRAD(Rho)x -0.4109126E-15 GRAD(Rho)y -0.8071885E-16 GRAD(Rho)z 0.3436921E-15 Laplacian 0.9697165E+00 (-1/4)Del**2(Rho)) -0.2424291E+00 Diamond 0.3653799E+01 Metallicity 0.7257916E+01 Ellipticity 0.5453784E-02 Gb(Abramov) 0.4548744E+00 Vb(Abramov) -0.6673197E+00 Hb(Abramov) -0.2124453E+00 Ex_ueg -0.1190492E+00 Ec_ueg -0.1543977E-01 Delta_ex -0.1188406E+00 Delta_ec 0.2083057E-01 Delta_et -0.2879349E+00 Pxc 0.7710557E+01 Qxc -0.5705103E+01 3,-1 44 3 +1 -1.127687 1.214710 2.207856 Rho 0.3407776E-01 |GRAD(Rho)| 0.4012498E-14 GRAD(Rho)x 0.3666346E-14 GRAD(Rho)y -0.1433360E-14 GRAD(Rho)z 0.7768728E-15 Laplacian 0.1395830E+00 (-1/4)Del**2(Rho)) -0.3489575E-01 Diamond 0.2795503E-01 Metallicity 0.1768340E+01 Ellipticity -0.6437779E+01 Gb(Abramov) 0.3354843E-01 Vb(Abramov) -0.3220110E-01 Hb(Abramov) 0.1347327E-02 Ex_ueg -0.8159806E-02 Ec_ueg -0.1555798E-02 Delta_ex -0.9436063E-02 Delta_ec 0.2365747E-02 Delta_et -0.2247882E-01 Pxc 0.5244772E+01 Qxc -0.3988619E+01 3,+1 45 3 +1 -1.811547 -0.598672 0.508414 Rho 0.6944000E-02 |GRAD(Rho)| 0.1206218E-15 GRAD(Rho)x 0.8974407E-16 GRAD(Rho)y 0.7617697E-16 GRAD(Rho)z 0.2631909E-16 Laplacian 0.2636020E-01 (-1/4)Del**2(Rho)) -0.6590049E-02 Diamond 0.6115682E-03 Metallicity 0.6607148E+00 Ellipticity -0.1568502E+01 Gb(Abramov) 0.5119057E-02 Vb(Abramov) -0.3648064E-02 Hb(Abramov) 0.1470993E-02 Ex_ueg -0.9784335E-03 Ec_ueg -0.2315070E-03 Delta_ex -0.1191884E-02 Delta_ec 0.4611040E-03 Delta_et -0.2904421E-02 Pxc 0.4226368E+01 Qxc -0.2584848E+01 3,+1 46 3 -1 -2.050368 -1.017658 0.093965 Rho 0.8296922E-02 |GRAD(Rho)| 0.1001572E-16 GRAD(Rho)x 0.4512992E-17 GRAD(Rho)y 0.2769798E-18 GRAD(Rho)z -0.8937045E-17 Laplacian 0.3272745E-01 (-1/4)Del**2(Rho)) -0.8181862E-02 Diamond 0.1922983E-02 Metallicity 0.7159720E+00 Ellipticity 0.2502555E+00 Gb(Abramov) 0.6430905E-02 Vb(Abramov) -0.4679948E-02 Hb(Abramov) 0.1750957E-02 Ex_ueg -0.1240531E-02 Ec_ueg -0.2914400E-03 Delta_ex -0.1996320E-02 Delta_ec 0.1379476E-02 Delta_et -0.8587343E-02 Pxc 0.4256558E+01 Qxc -0.1447158E+01 3,-1 47 3 +1 -0.451153 -0.571399 1.562350 Rho 0.1045427E-01 |GRAD(Rho)| 0.1655049E-15 GRAD(Rho)x 0.9282156E-16 GRAD(Rho)y 0.8884518E-16 GRAD(Rho)z -0.1043195E-15 Laplacian 0.4275294E-01 (-1/4)Del**2(Rho)) -0.1068823E-01 Diamond 0.1381441E-02 Metallicity 0.8056316E+00 Ellipticity -0.1384286E+01 Gb(Abramov) 0.8560620E-02 Vb(Abramov) -0.6433005E-02 Hb(Abramov) 0.2127615E-02 Ex_ueg -0.1688275E-02 Ec_ueg -0.3886912E-03 Delta_ex -0.2014058E-02 Delta_ec 0.5321266E-03 Delta_et -0.3875614E-02 Pxc 0.4343487E+01 Qxc -0.3784923E+01 3,+1 48 3 -1 -1.775208 -0.669757 2.519197 Rho 0.1361118E+00 |GRAD(Rho)| 0.3586653E-15 GRAD(Rho)x -0.3006086E-15 GRAD(Rho)y 0.1871875E-15 GRAD(Rho)z -0.5688673E-16 Laplacian 0.5814903E+00 (-1/4)Del**2(Rho)) -0.1453726E+00 Diamond 0.1067729E+01 Metallicity 0.4268057E+01 Ellipticity 0.2779398E-01 Gb(Abramov) 0.2003248E+00 Vb(Abramov) -0.2552770E+00 Hb(Abramov) -0.5495222E-01 Ex_ueg -0.5171057E-01 Ec_ueg -0.7560486E-02 Delta_ex -0.6119937E-01 Delta_ec 0.1549678E-01 Delta_et -0.2041368E+00 Pxc 0.6839583E+01 Qxc -0.3949166E+01 3,-1 49 3 +1 -1.122300 2.243591 1.396728 Rho 0.2345603E-01 |GRAD(Rho)| 0.7690667E-15 GRAD(Rho)x -0.3411473E-16 GRAD(Rho)y 0.5647021E-15 GRAD(Rho)z 0.5209715E-15 Laplacian 0.8168166E-01 (-1/4)Del**2(Rho)) -0.2042041E-01 Diamond 0.8426715E-02 Metallicity 0.1621484E+01 Ellipticity -0.2704523E+01 Gb(Abramov) 0.1913217E-01 Vb(Abramov) -0.1784393E-01 Hb(Abramov) 0.1288241E-02 Ex_ueg -0.4958965E-02 Ec_ueg -0.1011296E-02 Delta_ex -0.4833879E-02 Delta_ec 0.1099178E-02 Delta_et -0.9630808E-02 Pxc 0.4903574E+01 Qxc -0.4397721E+01 3,+1 50 3 -1 -1.647281 0.495757 1.631631 Rho 0.6790062E-01 |GRAD(Rho)| 0.3264404E-11 GRAD(Rho)x -0.2363211E-11 GRAD(Rho)y -0.1288543E-11 GRAD(Rho)z 0.1846950E-11 Laplacian 0.2513474E+00 (-1/4)Del**2(Rho)) -0.6283686E-01 Diamond 0.1857239E+00 Metallicity 0.3098334E+01 Ellipticity 0.2047314E-01 Gb(Abramov) 0.7433951E-01 Vb(Abramov) -0.8584215E-01 Hb(Abramov) -0.1150265E-01 Ex_ueg -0.2045895E-01 Ec_ueg -0.3425956E-02 Delta_ex -0.2215233E-01 Delta_ec 0.7091324E-02 Delta_et -0.8060309E-01 Pxc 0.5971750E+01 Qxc -0.3123863E+01 3,-1 51 3 -1 -1.976397 0.763287 2.862788 Rho 0.1252082E+00 |GRAD(Rho)| 0.1143280E-12 GRAD(Rho)x -0.5627860E-13 GRAD(Rho)y -0.7871441E-13 GRAD(Rho)z -0.6089058E-13 Laplacian 0.4965698E+00 (-1/4)Del**2(Rho)) -0.1241425E+00 Diamond 0.8137629E+00 Metallicity 0.4348649E+01 Ellipticity 0.5396119E-01 Gb(Abramov) 0.1727370E+00 Vb(Abramov) -0.2213315E+00 Hb(Abramov) -0.4859450E-01 Ex_ueg -0.4626248E-01 Ec_ueg -0.6875928E-02 Delta_ex -0.5108613E-01 Delta_ec 0.1324872E-01 Delta_et -0.1716816E+00 Pxc 0.6728180E+01 Qxc -0.3855930E+01 3,-1 52 3 +1 -0.567290 1.509575 -0.493694 Rho 0.1027911E-01 |GRAD(Rho)| 0.1328986E-13 GRAD(Rho)x 0.8968218E-14 GRAD(Rho)y -0.7461172E-14 GRAD(Rho)z 0.6365711E-14 Laplacian 0.4184406E-01 (-1/4)Del**2(Rho)) -0.1046102E-01 Diamond 0.1335106E-02 Metallicity 0.8002741E+00 Ellipticity -0.1390006E+01 Gb(Abramov) 0.8369290E-02 Vb(Abramov) -0.6277565E-02 Hb(Abramov) 0.2091725E-02 Ex_ueg -0.1650666E-02 Ec_ueg -0.3807213E-03 Delta_ex -0.1967480E-02 Delta_ec 0.5296645E-03 Delta_et -0.3834144E-02 Pxc 0.4335629E+01 Qxc -0.3714578E+01 3,+1 53 3 -1 -0.748100 2.384741 -1.829673 Rho 0.1243181E+00 |GRAD(Rho)| 0.2227409E-09 GRAD(Rho)x 0.1388426E-09 GRAD(Rho)y -0.6293525E-10 GRAD(Rho)z -0.1624050E-09 Laplacian 0.5320055E+00 (-1/4)Del**2(Rho)) -0.1330014E+00 Diamond 0.8804242E+00 Metallicity 0.4011013E+01 Ellipticity 0.2360138E-01 Gb(Abramov) 0.1775793E+00 Vb(Abramov) -0.2221572E+00 Hb(Abramov) -0.4457791E-01 Ex_ueg -0.4582446E-01 Ec_ueg -0.6820390E-02 Delta_ex -0.5484346E-01 Delta_ec 0.1458436E-01 Delta_et -0.1893935E+00 Pxc 0.6718744E+01 Qxc -0.3760430E+01 3,-1 54 3 +1 -0.686736 0.378807 -1.872227 Rho 0.8290344E-02 |GRAD(Rho)| 0.5037307E-17 GRAD(Rho)x -0.3097938E-18 GRAD(Rho)y -0.4980228E-17 GRAD(Rho)z 0.6897955E-18 Laplacian 0.2704182E-01 (-1/4)Del**2(Rho)) -0.6760456E-02 Diamond 0.9035773E-03 Metallicity 0.8653626E+00 Ellipticity -0.3088615E+01 Gb(Abramov) 0.5482011E-02 Vb(Abramov) -0.4203567E-02 Hb(Abramov) 0.1278444E-02 Ex_ueg -0.1239220E-02 Ec_ueg -0.2911466E-03 Delta_ex -0.1325791E-02 Delta_ec 0.5622973E-03 Delta_et -0.3657860E-02 Pxc 0.4256344E+01 Qxc -0.2357811E+01 3,+1 55 3 -1 -0.756982 2.966791 2.184442 Rho 0.8479516E-01 |GRAD(Rho)| 0.5359660E-15 GRAD(Rho)x 0.2174469E-15 GRAD(Rho)y 0.4779299E-16 GRAD(Rho)z 0.4875369E-15 Laplacian 0.3388947E+00 (-1/4)Del**2(Rho)) -0.8472367E-01 Diamond 0.3448511E+00 Metallicity 0.3327874E+01 Ellipticity 0.1843422E-01 Gb(Abramov) 0.1034741E+00 Vb(Abramov) -0.1222244E+00 Hb(Abramov) -0.1875039E-01 Ex_ueg -0.2751354E-01 Ec_ueg -0.4413607E-02 Delta_ex -0.3178509E-01 Delta_ec 0.9772973E-02 Delta_et -0.1172842E+00 Pxc 0.6233799E+01 Qxc -0.3252346E+01 3,-1 56 3 -1 0.399907 0.383207 -0.385661 Rho 0.1202928E+00 |GRAD(Rho)| 0.2764920E-13 GRAD(Rho)x -0.1702161E-13 GRAD(Rho)y -0.1723689E-13 GRAD(Rho)z 0.1332790E-13 Laplacian 0.5834865E+00 (-1/4)Del**2(Rho)) -0.1458716E+00 Diamond 0.1077537E+01 Metallicity 0.3461905E+01 Ellipticity 0.8994318E-02 Gb(Abramov) 0.1814133E+00 Vb(Abramov) -0.2169551E+00 Hb(Abramov) -0.3554173E-01 Ex_ueg -0.4385690E-01 Ec_ueg -0.6569935E-02 Delta_ex -0.6167961E-01 Delta_ec 0.1968375E-01 Delta_et -0.2598314E+00 Pxc 0.6675392E+01 Qxc -0.3133529E+01 3,-1 57 3 +1 1.511552 -0.523612 -0.572116 Rho 0.1067959E-01 |GRAD(Rho)| 0.2323800E-16 GRAD(Rho)x -0.1595314E-16 GRAD(Rho)y 0.8739865E-17 GRAD(Rho)z 0.1446087E-16 Laplacian 0.4308715E-01 (-1/4)Del**2(Rho)) -0.1077179E-01 Diamond 0.1422228E-02 Metallicity 0.8283037E+00 Ellipticity -0.1392910E+01 Gb(Abramov) 0.8668243E-02 Vb(Abramov) -0.6564699E-02 Hb(Abramov) 0.2103544E-02 Ex_ueg -0.1736965E-02 Ec_ueg -0.3989625E-03 Delta_ex -0.2037402E-02 Delta_ec 0.5294910E-03 Delta_et -0.3882313E-02 Pxc 0.4353705E+01 Qxc -0.3847849E+01 3,+1 58 3 +1 0.585262 0.453492 1.745226 Rho 0.8418529E-02 |GRAD(Rho)| 0.1550572E-15 GRAD(Rho)x 0.1233277E-15 GRAD(Rho)y -0.6926403E-16 GRAD(Rho)z 0.6352552E-16 Laplacian 0.3420787E-01 (-1/4)Del**2(Rho)) -0.8551967E-02 Diamond 0.8456742E-03 Metallicity 0.7018014E+00 Ellipticity -0.1344690E+01 Gb(Abramov) 0.6701608E-02 Vb(Abramov) -0.4851250E-02 Hb(Abramov) 0.1850359E-02 Ex_ueg -0.1264833E-02 Ec_ueg -0.2968679E-03 Delta_ex -0.1534153E-02 Delta_ec 0.4453143E-03 Delta_et -0.3056522E-02 Pxc 0.4260593E+01 Qxc -0.3445102E+01 3,+1 59 3 +3 0.055615 -0.034680 2.457291 Rho 0.4734916E-02 |GRAD(Rho)| 0.9460121E-17 GRAD(Rho)x 0.7140543E-17 GRAD(Rho)y 0.5124308E-17 GRAD(Rho)z -0.3499713E-17 Laplacian 0.1940270E-01 (-1/4)Del**2(Rho)) -0.4850675E-02 Diamond 0.2212803E-03 Metallicity 0.4741744E+00 Ellipticity -0.4597941E+00 Gb(Abramov) 0.3617128E-02 Vb(Abramov) -0.2383580E-02 Hb(Abramov) 0.1233547E-02 Ex_ueg -0.5872208E-03 Ec_ueg -0.1355230E-03 Delta_ex -0.7556872E-03 Delta_ec 0.2557647E-03 Delta_et -0.1510888E-02 Pxc 0.4332996E+01 Qxc -0.2954619E+01 3,+3 60 3 +1 -0.031742 0.003874 2.752123 Rho 0.4823070E-02 |GRAD(Rho)| 0.1217262E-13 GRAD(Rho)x -0.1207717E-13 GRAD(Rho)y -0.7047033E-15 GRAD(Rho)z 0.1348357E-14 Laplacian 0.1956344E-01 (-1/4)Del**2(Rho)) -0.4890859E-02 Diamond 0.3693824E-03 Metallicity 0.4849616E+00 Ellipticity -0.1738006E+01 Gb(Abramov) 0.3655886E-02 Vb(Abramov) -0.2420913E-02 Hb(Abramov) 0.1234973E-02 Ex_ueg -0.6018430E-03 Ec_ueg -0.1393068E-03 Delta_ex -0.9023638E-03 Delta_ec 0.5024998E-03 Delta_et -0.2745696E-02 Pxc 0.4320271E+01 Qxc -0.1795750E+01 3,+1 61 3 +1 1.160703 -2.157569 1.264912 Rho 0.3197010E-01 |GRAD(Rho)| 0.4177826E-15 GRAD(Rho)x -0.1900957E-15 GRAD(Rho)y 0.1117834E-15 GRAD(Rho)z 0.3548386E-15 Laplacian 0.1256405E+00 (-1/4)Del**2(Rho)) -0.3141013E-01 Diamond 0.2245543E-01 Metallicity 0.1766268E+01 Ellipticity -0.5213841E+01 Gb(Abramov) 0.3018654E-01 Vb(Abramov) -0.2896295E-01 Hb(Abramov) 0.1223590E-02 Ex_ueg -0.7493942E-02 Ec_ueg -0.1445668E-02 Delta_ex -0.8301590E-02 Delta_ec 0.2047536E-02 Delta_et -0.1917231E-01 Pxc 0.5183724E+01 Qxc -0.4054429E+01 3,+1 62 3 +3 1.135817 1.098355 1.108023 Rho 0.4453037E-02 |GRAD(Rho)| 0.6401898E-13 GRAD(Rho)x 0.4939322E-13 GRAD(Rho)y -0.1750987E-14 GRAD(Rho)z 0.4068998E-13 Laplacian 0.1770909E-01 (-1/4)Del**2(Rho)) -0.4427272E-02 Diamond 0.1095702E-03 Metallicity 0.4690049E+00 Ellipticity -0.1910809E+00 Gb(Abramov) 0.3297584E-02 Vb(Abramov) -0.2167895E-02 Hb(Abramov) 0.1129689E-02 Ex_ueg -0.5410783E-03 Ec_ueg -0.1234512E-03 Delta_ex -0.5969135E-03 Delta_ec 0.8580828E-04 Delta_et -0.6429424E-03 Pxc 0.4382932E+01 Qxc -0.6956362E+01 3,+3 63 3 +1 0.533618 1.736870 0.549527 Rho 0.8131988E-02 |GRAD(Rho)| 0.1367904E-16 GRAD(Rho)x -0.1153378E-16 GRAD(Rho)y -0.5932248E-17 GRAD(Rho)z 0.4347011E-17 Laplacian 0.3291875E-01 (-1/4)Del**2(Rho)) -0.8229688E-02 Diamond 0.7750804E-03 Metallicity 0.6883845E+00 Ellipticity -0.1334043E+01 Gb(Abramov) 0.6430657E-02 Vb(Abramov) -0.4631626E-02 Hb(Abramov) 0.1799031E-02 Ex_ueg -0.1207760E-02 Ec_ueg -0.2840889E-03 Delta_ex -0.1462753E-02 Delta_ec 0.4275022E-03 Delta_et -0.2909642E-02 Pxc 0.4251346E+01 Qxc -0.3421626E+01 3,+1 64 3 +1 1.780004 1.785325 1.805167 Rho 0.1151674E-01 |GRAD(Rho)| 0.3233111E-16 GRAD(Rho)x 0.2135552E-16 GRAD(Rho)y -0.2406733E-16 GRAD(Rho)z 0.3163189E-17 Laplacian 0.5558835E-01 (-1/4)Del**2(Rho)) -0.1389709E-01 Diamond 0.2094856E-02 Metallicity 0.7280798E+00 Ellipticity -0.1274158E+01 Gb(Abramov) 0.1095109E-01 Vb(Abramov) -0.8005092E-02 Hb(Abramov) 0.2945998E-02 Ex_ueg -0.1920841E-02 Ec_ueg -0.4373065E-03 Delta_ex -0.2699780E-02 Delta_ec 0.7157992E-03 Delta_et -0.5318009E-02 Pxc 0.4392437E+01 Qxc -0.3771701E+01 3,+1 65 3 -1 0.706052 2.786150 -1.996481 Rho 0.5467929E-01 |GRAD(Rho)| 0.6393866E-15 GRAD(Rho)x 0.4382853E-15 GRAD(Rho)y 0.3961565E-15 GRAD(Rho)z 0.2445020E-15 Laplacian 0.2087915E+00 (-1/4)Del**2(Rho)) -0.5219787E-01 Diamond 0.1195089E+00 Metallicity 0.2599791E+01 Ellipticity 0.3961292E-01 Gb(Abramov) 0.5741584E-01 Vb(Abramov) -0.6263382E-01 Hb(Abramov) -0.5217973E-02 Ex_ueg -0.1532788E-01 Ec_ueg -0.2675115E-02 Delta_ex -0.1757814E-01 Delta_ec 0.6215494E-02 Delta_et -0.6707825E-01 Pxc 0.5729805E+01 Qxc -0.2828117E+01 3,-1 66 3 +1 1.256496 1.110550 -2.134165 Rho 0.3177897E-01 |GRAD(Rho)| 0.3119452E-16 GRAD(Rho)x -0.1758283E-16 GRAD(Rho)y -0.1343648E-16 GRAD(Rho)z 0.2198643E-16 Laplacian 0.1246872E+00 (-1/4)Del**2(Rho)) -0.3117181E-01 Diamond 0.2214809E-01 Metallicity 0.1762075E+01 Ellipticity -0.5278091E+01 Gb(Abramov) 0.2993571E-01 Vb(Abramov) -0.2869962E-01 Hb(Abramov) 0.1236095E-02 Ex_ueg -0.7434268E-02 Ec_ueg -0.1435729E-02 Delta_ex -0.8228828E-02 Delta_ec 0.2038577E-02 Delta_et -0.1906190E-01 Pxc 0.5178045E+01 Qxc -0.4036555E+01 3,+1 67 3 -1 2.005610 0.532727 2.723312 Rho 0.9689750E-01 |GRAD(Rho)| 0.2044910E-15 GRAD(Rho)x 0.1911584E-15 GRAD(Rho)y -0.6808451E-16 GRAD(Rho)z -0.2528902E-16 Laplacian 0.4079621E+00 (-1/4)Del**2(Rho)) -0.1019905E+00 Diamond 0.4943124E+00 Metallicity 0.3452876E+01 Ellipticity 0.3407113E-01 Gb(Abramov) 0.1266871E+00 Vb(Abramov) -0.1513837E+00 Hb(Abramov) -0.2469660E-01 Ex_ueg -0.3287016E-01 Ec_ueg -0.5137500E-02 Delta_ex -0.3957136E-01 Delta_ec 0.1164144E-01 Delta_et -0.1439154E+00 Pxc 0.6398085E+01 Qxc -0.3399180E+01 3,-1 68 3 -1 2.113432 0.812233 -2.881550 Rho 0.1774211E+00 |GRAD(Rho)| 0.3416462E-14 GRAD(Rho)x 0.2483988E-14 GRAD(Rho)y -0.1463321E-14 GRAD(Rho)z 0.1833223E-14 Laplacian 0.6735804E+00 (-1/4)Del**2(Rho)) -0.1683951E+00 Diamond 0.1688781E+01 Metallicity 0.5731028E+01 Ellipticity 0.6260201E-01 Gb(Abramov) 0.2731096E+00 Vb(Abramov) -0.3778241E+00 Hb(Abramov) -0.1047145E+00 Ex_ueg -0.7363068E-01 Ec_ueg -0.1022140E-01 Delta_ex -0.7556827E-01 Delta_ec 0.1664188E-01 Delta_et -0.2269778E+00 Pxc 0.7203580E+01 Qxc -0.4540849E+01 3,-1 69 3 -1 1.861236 0.690830 -1.582748 Rho 0.5027628E-01 |GRAD(Rho)| 0.8470223E-16 GRAD(Rho)x 0.7289100E-16 GRAD(Rho)y -0.2968194E-16 GRAD(Rho)z -0.3131057E-16 Laplacian 0.1892018E+00 (-1/4)Del**2(Rho)) -0.4730045E-01 Diamond 0.9218392E-01 Metallicity 0.2494364E+01 Ellipticity 0.2441422E-01 Gb(Abramov) 0.5119772E-01 Vb(Abramov) -0.5509499E-01 Hb(Abramov) -0.3897270E-02 Ex_ueg -0.1370469E-01 Ec_ueg -0.2430151E-02 Delta_ex -0.1540495E-01 Delta_ec 0.5297393E-02 Delta_et -0.5584204E-01 Pxc 0.5639439E+01 Qxc -0.2908025E+01 3,-1 70 3 +1 1.738132 0.539384 0.506512 Rho 0.8081697E-02 |GRAD(Rho)| 0.3856309E-16 GRAD(Rho)x 0.2211473E-16 GRAD(Rho)y -0.1110067E-16 GRAD(Rho)z 0.2957745E-16 Laplacian 0.3273917E-01 (-1/4)Del**2(Rho)) -0.8184793E-02 Diamond 0.7764542E-03 Metallicity 0.6850407E+00 Ellipticity -0.1347015E+01 Gb(Abramov) 0.6391015E-02 Vb(Abramov) -0.4597237E-02 Hb(Abramov) 0.1793778E-02 Ex_ueg -0.1197811E-02 Ec_ueg -0.2818498E-03 Delta_ex -0.1458391E-02 Delta_ec 0.4357398E-03 Delta_et -0.2951588E-02 Pxc 0.4249822E+01 Qxc -0.3346932E+01 3,+1 71 3 -1 2.986435 2.221900 -0.762357 Rho 0.9763424E-01 |GRAD(Rho)| 0.8763966E-16 GRAD(Rho)x 0.3489098E-16 GRAD(Rho)y -0.7134728E-16 GRAD(Rho)z 0.3705261E-16 Laplacian 0.3858862E+00 (-1/4)Del**2(Rho)) -0.9647155E-01 Diamond 0.4705226E+00 Metallicity 0.3696785E+01 Ellipticity 0.1748146E-01 Gb(Abramov) 0.1237535E+00 Vb(Abramov) -0.1510354E+00 Hb(Abramov) -0.2728191E-01 Ex_ueg -0.3320381E-01 Ec_ueg -0.5181967E-02 Delta_ex -0.3747203E-01 Delta_ec 0.1095128E-01 Delta_et -0.1355446E+00 Pxc 0.6407569E+01 Qxc -0.3421702E+01 3,-1 72 3 +1 2.245334 1.486206 -1.050062 Rho 0.2512635E-01 |GRAD(Rho)| 0.9162792E-14 GRAD(Rho)x -0.3928166E-14 GRAD(Rho)y 0.8111193E-14 GRAD(Rho)z -0.1653728E-14 Laplacian 0.8602186E-01 (-1/4)Del**2(Rho)) -0.2150546E-01 Diamond 0.8848251E-02 Metallicity 0.1726712E+01 Ellipticity -0.2319060E+01 Gb(Abramov) 0.2052593E-01 Vb(Abramov) -0.1954640E-01 Hb(Abramov) 0.9795312E-03 Ex_ueg -0.5435308E-02 Ec_ueg -0.1095078E-02 Delta_ex -0.5089679E-02 Delta_ec 0.9819068E-03 Delta_et -0.8787280E-02 Pxc 0.4963400E+01 Qxc -0.5183464E+01 3,+1 73 3 -1 2.991374 3.468543 0.109755 Rho 0.2455455E+00 |GRAD(Rho)| 0.2463949E-13 GRAD(Rho)x -0.1953006E-13 GRAD(Rho)y -0.1502260E-13 GRAD(Rho)z 0.5328854E-16 Laplacian 0.9071700E+00 (-1/4)Del**2(Rho)) -0.2267925E+00 Diamond 0.3272093E+01 Metallicity 0.7313825E+01 Ellipticity 0.1274776E-01 Gb(Abramov) 0.4276485E+00 Vb(Abramov) -0.6285044E+00 Hb(Abramov) -0.2008560E+00 Ex_ueg -0.1135606E+00 Ec_ueg -0.1482330E-01 Delta_ex -0.1101283E+00 Delta_ec 0.1966669E-01 Delta_et -0.2715310E+00 Pxc 0.7660953E+01 Qxc -0.5599740E+01 3,-1 74 3 -1 -1.595460 1.850855 0.702124 Rho 0.4029744E-01 |GRAD(Rho)| 0.4829806E-16 GRAD(Rho)x 0.4137936E-16 GRAD(Rho)y -0.2467301E-16 GRAD(Rho)z -0.3419631E-17 Laplacian 0.1552333E+00 (-1/4)Del**2(Rho)) -0.3880833E-01 Diamond 0.5739998E-01 Metallicity 0.2102603E+01 Ellipticity 0.3249566E-01 Gb(Abramov) 0.3947198E-01 Vb(Abramov) -0.4013562E-01 Hb(Abramov) -0.6636450E-03 Ex_ueg -0.1020364E-01 Ec_ueg -0.1886027E-02 Delta_ex -0.1203322E-01 Delta_ec 0.4500210E-02 Delta_et -0.4479786E-01 Pxc 0.5410124E+01 Qxc -0.2673923E+01 3,-1 75 3 -1 -0.823545 1.835074 3.063636 Rho 0.1551508E+00 |GRAD(Rho)| 0.1048305E-11 GRAD(Rho)x 0.8646501E-12 GRAD(Rho)y 0.5345446E-12 GRAD(Rho)z -0.2560968E-12 Laplacian 0.5880509E+00 (-1/4)Del**2(Rho)) -0.1470127E+00 Diamond 0.1257751E+01 Metallicity 0.5249544E+01 Ellipticity 0.3908913E-01 Gb(Abramov) 0.2266335E+00 Vb(Abramov) -0.3062542E+00 Hb(Abramov) -0.7962074E-01 Ex_ueg -0.6157302E-01 Ec_ueg -0.8774051E-02 Delta_ex -0.6383810E-01 Delta_ec 0.1507975E-01 Delta_et -0.2023561E+00 Pxc 0.7017627E+01 Qxc -0.4233365E+01 3,-1 76 3 -1 0.127276 2.962904 3.414467 Rho 0.2471380E+00 |GRAD(Rho)| 0.1010468E-15 GRAD(Rho)x 0.2759295E-16 GRAD(Rho)y 0.7979728E-16 GRAD(Rho)z -0.5551115E-16 Laplacian 0.9203262E+00 (-1/4)Del**2(Rho)) -0.2300816E+00 Diamond 0.3337575E+01 Metallicity 0.7287367E+01 Ellipticity 0.3751244E-02 Gb(Abramov) 0.4328358E+00 Vb(Abramov) -0.6355901E+00 Hb(Abramov) -0.2027543E+00 Ex_ueg -0.1145437E+00 Ec_ueg -0.1493394E-01 Delta_ex -0.1118747E+00 Delta_ec 0.1984068E-01 Delta_et -0.2736357E+00 Pxc 0.7670025E+01 Qxc -0.5638653E+01 3,-1 77 3 -1 -0.133636 2.827800 -3.178579 Rho 0.2416235E+00 |GRAD(Rho)| 0.4558602E-15 GRAD(Rho)x 0.2751502E-16 GRAD(Rho)y -0.3957338E-16 GRAD(Rho)z 0.4533049E-15 Laplacian 0.8883998E+00 (-1/4)Del**2(Rho)) -0.2221000E+00 Diamond 0.3160121E+01 Metallicity 0.7270598E+01 Ellipticity 0.3297197E-01 Gb(Abramov) 0.4171999E+00 Vb(Abramov) -0.6122998E+00 Hb(Abramov) -0.1950999E+00 Ex_ueg -0.1111486E+00 Ec_ueg -0.1455142E-01 Delta_ex -0.1074864E+00 Delta_ec 0.1951563E-01 Delta_et -0.2700714E+00 Pxc 0.7638336E+01 Qxc -0.5507710E+01 3,-1 78 3 -1 -0.435199 1.623142 1.840848 Rho 0.5484691E-01 |GRAD(Rho)| 0.2014628E-15 GRAD(Rho)x 0.3016242E-16 GRAD(Rho)y 0.1256836E-15 GRAD(Rho)z 0.1545352E-15 Laplacian 0.2059801E+00 (-1/4)Del**2(Rho)) -0.5149502E-01 Diamond 0.1137512E+00 Metallicity 0.2648754E+01 Ellipticity 0.2370344E-01 Gb(Abramov) 0.5706295E-01 Vb(Abramov) -0.6263088E-01 Hb(Abramov) -0.5567933E-02 Ex_ueg -0.1539057E-01 Ec_ueg -0.2684494E-02 Delta_ex -0.1717813E-01 Delta_ec 0.5816035E-02 Delta_et -0.6270055E-01 Pxc 0.5733135E+01 Qxc -0.2953581E+01 3,-1 79 3 +1 0.427630 -1.912211 -0.691209 Rho 0.8296583E-02 |GRAD(Rho)| 0.1232705E-16 GRAD(Rho)x -0.5926297E-17 GRAD(Rho)y 0.1065612E-16 GRAD(Rho)z 0.1811744E-17 Laplacian 0.2711868E-01 (-1/4)Del**2(Rho)) -0.6779669E-02 Diamond 0.9102342E-03 Metallicity 0.8639927E+00 Ellipticity -0.3156153E+01 Gb(Abramov) 0.5496044E-02 Vb(Abramov) -0.4212418E-02 Hb(Abramov) 0.1283626E-02 Ex_ueg -0.1240464E-02 Ec_ueg -0.2914249E-03 Delta_ex -0.1331288E-02 Delta_ec 0.5665661E-03 Delta_et -0.3684922E-02 Pxc 0.4256547E+01 Qxc -0.2349748E+01 3,+1 80 3 -1 0.769370 1.607808 -2.993337 Rho 0.1156210E+00 |GRAD(Rho)| 0.5173195E-15 GRAD(Rho)x -0.2704271E-15 GRAD(Rho)y 0.3837466E-15 GRAD(Rho)z 0.2173182E-15 Laplacian 0.4503505E+00 (-1/4)Del**2(Rho)) -0.1125876E+00 Diamond 0.6822867E+00 Metallicity 0.4198788E+01 Ellipticity 0.2992417E-01 Gb(Abramov) 0.1538470E+00 Vb(Abramov) -0.1951064E+00 Hb(Abramov) -0.4125939E-01 Ex_ueg -0.4160072E-01 Ec_ueg -0.6280670E-02 Delta_ex -0.4562488E-01 Delta_ec 0.1253459E-01 Delta_et -0.1606314E+00 Pxc 0.6623613E+01 Qxc -0.3639920E+01 3,-1 81 3 -1 0.450904 1.528749 -1.710585 Rho 0.6656743E-01 |GRAD(Rho)| 0.1922219E-15 GRAD(Rho)x 0.1964185E-16 GRAD(Rho)y 0.3454116E-16 GRAD(Rho)z -0.1880701E-15 Laplacian 0.2396700E+00 (-1/4)Del**2(Rho)) -0.5991750E-01 Diamond 0.1728258E+00 Metallicity 0.3143661E+01 Ellipticity 0.1299526E-01 Gb(Abramov) 0.7133839E-01 Vb(Abramov) -0.8275928E-01 Hb(Abramov) -0.1142089E-01 Ex_ueg -0.1992511E-01 Ec_ueg -0.3349291E-02 Delta_ex -0.2102776E-01 Delta_ec 0.6786347E-02 Delta_et -0.7678020E-01 Pxc 0.5949053E+01 Qxc -0.3098539E+01 3,-1 82 3 -1 0.682229 1.659422 2.902711 Rho 0.1890444E+00 |GRAD(Rho)| 0.4698751E-15 GRAD(Rho)x -0.3899875E-15 GRAD(Rho)y 0.2618348E-15 GRAD(Rho)z 0.1161452E-16 Laplacian 0.7833102E+00 (-1/4)Del**2(Rho)) -0.1958276E+00 Diamond 0.2080384E+01 Metallicity 0.5477960E+01 Ellipticity 0.2949627E-01 Gb(Abramov) 0.3093410E+00 Vb(Abramov) -0.4228544E+00 Hb(Abramov) -0.1135134E+00 Ex_ueg -0.8013151E-01 Ec_ueg -0.1098823E-01 Delta_ex -0.8900666E-01 Delta_ec 0.1852296E-01 Delta_et -0.2527481E+00 Pxc 0.7292487E+01 Qxc -0.4805207E+01 3,-1 83 3 +1 -2.067893 1.439701 1.053414 Rho 0.2859807E-01 |GRAD(Rho)| 0.2160161E-14 GRAD(Rho)x 0.9219978E-16 GRAD(Rho)y 0.1933731E-14 GRAD(Rho)z -0.9583735E-15 Laplacian 0.1096894E+00 (-1/4)Del**2(Rho)) -0.2742235E-01 Diamond 0.1515839E-01 Metallicity 0.1680131E+01 Ellipticity -0.2776631E+01 Gb(Abramov) 0.2596042E-01 Vb(Abramov) -0.2449849E-01 Hb(Abramov) 0.1461928E-02 Ex_ueg -0.6459031E-02 Ec_ueg -0.1271523E-02 Delta_ex -0.6881398E-02 Delta_ec 0.1519895E-02 Delta_et -0.1390410E-01 Pxc 0.5079758E+01 Qxc -0.4527549E+01 3,+1 84 3 -1 1.525019 -3.039479 -0.662008 Rho 0.2458831E+00 |GRAD(Rho)| 0.4739115E-15 GRAD(Rho)x -0.4075516E-15 GRAD(Rho)y -0.5442695E-16 GRAD(Rho)z -0.2356513E-15 Laplacian 0.9236048E+00 (-1/4)Del**2(Rho)) -0.2309012E+00 Diamond 0.3339604E+01 Metallicity 0.7200149E+01 Ellipticity 0.2079101E-01 Gb(Abramov) 0.4310213E+00 Vb(Abramov) -0.6311414E+00 Hb(Abramov) -0.2001201E+00 Ex_ueg -0.1137688E+00 Ec_ueg -0.1484674E-01 Delta_ex -0.1121779E+00 Delta_ec 0.2003968E-01 Delta_et -0.2768044E+00 Pxc 0.7662882E+01 Qxc -0.5597789E+01 3,-1 85 3 -1 1.659749 -3.014158 0.796640 Rho 0.1150896E+00 |GRAD(Rho)| 0.1876262E-15 GRAD(Rho)x 0.7650402E-17 GRAD(Rho)y 0.1167550E-16 GRAD(Rho)z 0.1871062E-15 Laplacian 0.4486928E+00 (-1/4)Del**2(Rho)) -0.1121732E+00 Diamond 0.6764734E+00 Metallicity 0.4182067E+01 Ellipticity 0.3042626E-01 Gb(Abramov) 0.1529681E+00 Vb(Abramov) -0.1937630E+00 Hb(Abramov) -0.4079490E-01 Ex_ueg -0.4134598E-01 Ec_ueg -0.6247863E-02 Delta_ex -0.4541410E-01 Delta_ec 0.1251309E-01 Delta_et -0.1602363E+00 Pxc 0.6617619E+01 Qxc -0.3629329E+01 3,-1 86 3 -1 1.565010 -1.739551 0.460143 Rho 0.6707510E-01 |GRAD(Rho)| 0.8374001E-16 GRAD(Rho)x -0.1398875E-16 GRAD(Rho)y 0.4100995E-16 GRAD(Rho)z 0.7165814E-16 Laplacian 0.2418359E+00 (-1/4)Del**2(Rho)) -0.6045897E-01 Diamond 0.1763991E+00 Metallicity 0.3155208E+01 Ellipticity 0.1524775E-01 Gb(Abramov) 0.7209941E-01 Vb(Abramov) -0.8373986E-01 Hb(Abramov) -0.1164044E-01 Ex_ueg -0.2012798E-01 Ec_ueg -0.3378461E-02 Delta_ex -0.2126545E-01 Delta_ec 0.6857625E-02 Delta_et -0.7773657E-01 Pxc 0.5957736E+01 Qxc -0.3100993E+01 3,-1 87 3 -1 -0.872798 0.202123 -2.007361 Rho 0.8398509E-02 |GRAD(Rho)| 0.1025514E-16 GRAD(Rho)x -0.1365101E-17 GRAD(Rho)y -0.8141232E-17 GRAD(Rho)z 0.6084797E-17 Laplacian 0.2907312E-01 (-1/4)Del**2(Rho)) -0.7268280E-02 Diamond 0.1375120E-02 Metallicity 0.8224797E+00 Ellipticity 0.1792761E+01 Gb(Abramov) 0.5841855E-02 Vb(Abramov) -0.4415431E-02 Hb(Abramov) 0.1426425E-02 Ex_ueg -0.1260825E-02 Ec_ueg -0.2959739E-03 Delta_ex -0.1609413E-02 Delta_ec 0.9254086E-03 Delta_et -0.5864183E-02 Pxc 0.4259918E+01 Qxc -0.1739138E+01 3,-1 88 3 -1 2.715091 1.999410 0.555312 Rho 0.1094734E+00 |GRAD(Rho)| 0.1725800E-15 GRAD(Rho)x -0.4899916E-16 GRAD(Rho)y 0.1450188E-15 GRAD(Rho)z -0.7970241E-16 Laplacian 0.4672168E+00 (-1/4)Del**2(Rho)) -0.1168042E+00 Diamond 0.6551741E+00 Metallicity 0.3694951E+01 Ellipticity 0.2823609E-01 Gb(Abramov) 0.1498004E+00 Vb(Abramov) -0.1827967E+00 Hb(Abramov) -0.3299624E-01 Ex_ueg -0.3867790E-01 Ec_ueg -0.5902403E-02 Delta_ex -0.4661494E-01 Delta_ec 0.1295951E-01 Delta_et -0.1640905E+00 Pxc 0.6552908E+01 Qxc -0.3596969E+01 3,-1 89 3 -1 -2.889871 2.118594 0.875606 Rho 0.1577774E+00 |GRAD(Rho)| 0.3624861E-15 GRAD(Rho)x 0.7166576E-16 GRAD(Rho)y 0.3176306E-15 GRAD(Rho)z -0.1592829E-15 Laplacian 0.6021319E+00 (-1/4)Del**2(Rho)) -0.1505330E+00 Diamond 0.1301873E+01 Metallicity 0.5272252E+01 Ellipticity 0.5349974E-01 Gb(Abramov) 0.2326299E+00 Vb(Abramov) -0.3147269E+00 Hb(Abramov) -0.8209697E-01 Ex_ueg -0.6296677E-01 Ec_ueg -0.8943224E-02 Delta_ex -0.6552366E-01 Delta_ec 0.1517312E-01 Delta_et -0.2035818E+00 Pxc 0.7040724E+01 Qxc -0.4318404E+01 3,-1 90 3 -1 0.578899 2.721400 1.964051 Rho 0.1367768E+00 |GRAD(Rho)| 0.1372651E-15 GRAD(Rho)x 0.1308090E-15 GRAD(Rho)y -0.4045429E-16 GRAD(Rho)z 0.9703609E-17 Laplacian 0.5746187E+00 (-1/4)Del**2(Rho)) -0.1436547E+00 Diamond 0.1055112E+01 Metallicity 0.4354325E+01 Ellipticity 0.1633358E-01 Gb(Abramov) 0.2000230E+00 Vb(Abramov) -0.2563913E+00 Hb(Abramov) -0.5636830E-01 Ex_ueg -0.5204772E-01 Ec_ueg -0.7602491E-02 Delta_ex -0.6047756E-01 Delta_ec 0.1517120E-01 Delta_et -0.1997596E+00 Pxc 0.6846140E+01 Qxc -0.3986340E+01 3,-1 91 3 -1 1.904864 -0.501331 1.643907 Rho 0.4792510E-01 |GRAD(Rho)| 0.2116341E-15 GRAD(Rho)x 0.1678074E-15 GRAD(Rho)y 0.8559416E-16 GRAD(Rho)z 0.9645376E-16 Laplacian 0.1795488E+00 (-1/4)Del**2(Rho)) -0.4488719E-01 Diamond 0.8226141E-01 Metallicity 0.2426810E+01 Ellipticity 0.4847997E-01 Gb(Abramov) 0.4808024E-01 Vb(Abramov) -0.5127329E-01 Hb(Abramov) -0.3193049E-02 Ex_ueg -0.1285688E-01 Ec_ueg -0.2300506E-02 Delta_ex -0.1445552E-01 Delta_ec 0.5053459E-02 Delta_et -0.5262508E-01 Pxc 0.5588720E+01 Qxc -0.2860520E+01 3,-1 92 3 +1 1.541604 -1.054233 2.250032 Rho 0.2459449E-01 |GRAD(Rho)| 0.2257022E-16 GRAD(Rho)x 0.6514309E-17 GRAD(Rho)y -0.5888350E-17 GRAD(Rho)z -0.2079197E-16 Laplacian 0.8271531E-01 (-1/4)Del**2(Rho)) -0.2067883E-01 Diamond 0.7973325E-02 Metallicity 0.1732834E+01 Ellipticity -0.2193470E+01 Gb(Abramov) 0.1975805E-01 Vb(Abramov) -0.1883727E-01 Hb(Abramov) 0.9207801E-03 Ex_ueg -0.5282451E-02 Ec_ueg -0.1068319E-02 Delta_ex -0.4832980E-02 Delta_ec 0.8875340E-03 Delta_et -0.7928712E-02 Pxc 0.4944638E+01 Qxc -0.5445402E+01 3,+1 93 3 -1 -1.864860 3.208149 1.097697 Rho 0.1919530E+00 |GRAD(Rho)| 0.4336426E-14 GRAD(Rho)x 0.3005598E-14 GRAD(Rho)y 0.3090545E-14 GRAD(Rho)z -0.4685109E-15 Laplacian 0.7005413E+00 (-1/4)Del**2(Rho)) -0.1751353E+00 Diamond 0.1924547E+01 Metallicity 0.6283054E+01 Ellipticity 0.5591904E-01 Gb(Abramov) 0.3001543E+00 Vb(Abramov) -0.4251733E+00 Hb(Abramov) -0.1250190E+00 Ex_ueg -0.8177957E-01 Ec_ueg -0.1118132E-01 Delta_ex -0.8012284E-01 Delta_ec 0.1687580E-01 Delta_et -0.2318342E+00 Pxc 0.7313946E+01 Qxc -0.4747794E+01 3,-1 94 3 -1 0.257380 -2.046382 -0.869712 Rho 0.8394334E-02 |GRAD(Rho)| 0.4775180E-17 GRAD(Rho)x -0.4567630E-17 GRAD(Rho)y 0.2323075E-19 GRAD(Rho)z -0.1392322E-17 Laplacian 0.2903566E-01 (-1/4)Del**2(Rho)) -0.7258915E-02 Diamond 0.1364957E-02 Metallicity 0.8228586E+00 Ellipticity 0.1870125E+01 Gb(Abramov) 0.5834786E-02 Vb(Abramov) -0.4410658E-02 Hb(Abramov) 0.1424128E-02 Ex_ueg -0.1259989E-02 Ec_ueg -0.2957875E-03 Delta_ex -0.1603697E-02 Delta_ec 0.9180093E-03 Delta_et -0.5818680E-02 Pxc 0.4259778E+01 Qxc -0.1746929E+01 3,-1 95 3 -1 0.869652 -2.891152 2.141595 Rho 0.1785676E+00 |GRAD(Rho)| 0.4940927E-15 GRAD(Rho)x -0.3339885E-15 GRAD(Rho)y 0.3286217E-15 GRAD(Rho)z 0.1568027E-15 Laplacian 0.6761212E+00 (-1/4)Del**2(Rho)) -0.1690303E+00 Diamond 0.1708895E+01 Metallicity 0.5771115E+01 Ellipticity 0.6383734E-01 Gb(Abramov) 0.2752691E+00 Vb(Abramov) -0.3815079E+00 Hb(Abramov) -0.1062388E+00 Ex_ueg -0.7426576E-01 Ec_ueg -0.1029670E-01 Delta_ex -0.7598042E-01 Delta_ec 0.1668486E-01 Delta_et -0.2277522E+00 Pxc 0.7212582E+01 Qxc -0.4553855E+01 3,-1 96 3 +1 2.262680 -1.456961 0.971075 Rho 0.2729037E-01 |GRAD(Rho)| 0.2608372E-16 GRAD(Rho)x 0.2450747E-16 GRAD(Rho)y -0.8193077E-17 GRAD(Rho)z 0.3552211E-17 Laplacian 0.1003118E+00 (-1/4)Del**2(Rho)) -0.2507796E-01 Diamond 0.1178896E-01 Metallicity 0.1699327E+01 Ellipticity -0.2219058E+01 Gb(Abramov) 0.2382124E-01 Vb(Abramov) -0.2256453E-01 Hb(Abramov) 0.1256712E-02 Ex_ueg -0.6068263E-02 Ec_ueg -0.1204708E-02 Delta_ex -0.6095836E-02 Delta_ec 0.1182247E-02 Delta_et -0.1074726E-01 Pxc 0.5037122E+01 Qxc -0.5156143E+01 3,+1 97 3 -1 0.200849 -2.947651 3.480439 Rho 0.2492974E+00 |GRAD(Rho)| 0.1526169E-15 GRAD(Rho)x -0.6776264E-18 GRAD(Rho)y -0.8597723E-16 GRAD(Rho)z -0.1260927E-15 Laplacian 0.9321700E+00 (-1/4)Del**2(Rho)) -0.2330425E+00 Diamond 0.3411139E+01 Metallicity 0.7299856E+01 Ellipticity 0.2465466E-02 Gb(Abramov) 0.4388911E+00 Vb(Abramov) -0.6447397E+00 Hb(Abramov) -0.2058486E+00 Ex_ueg -0.1158801E+00 Ec_ueg -0.1508418E-01 Delta_ex -0.1135486E+00 Delta_ec 0.1999789E-01 Delta_et -0.2756337E+00 Pxc 0.7682224E+01 Qxc -0.5678027E+01 3,-1 98 3 -1 2.268556 -0.769518 2.984385 Rho 0.9083667E-01 |GRAD(Rho)| 0.4540968E-15 GRAD(Rho)x 0.2393004E-15 GRAD(Rho)y 0.1551832E-15 GRAD(Rho)z -0.3533517E-15 Laplacian 0.3623980E+00 (-1/4)Del**2(Rho)) -0.9059950E-01 Diamond 0.4035658E+00 Metallicity 0.3490300E+01 Ellipticity 0.2349746E-01 Gb(Abramov) 0.1131029E+00 Vb(Abramov) -0.1356063E+00 Hb(Abramov) -0.2250340E-01 Ex_ueg -0.3015783E-01 Ec_ueg -0.4773398E-02 Delta_ex -0.3458337E-01 Delta_ec 0.1039606E-01 Delta_et -0.1267088E+00 Pxc 0.6317895E+01 Qxc -0.3326585E+01 3,-1 99 3 -1 3.188051 -0.830055 1.853764 Rho 0.2083644E+00 |GRAD(Rho)| 0.7762368E-12 GRAD(Rho)x -0.2359828E-12 GRAD(Rho)y 0.6233009E-12 GRAD(Rho)z 0.3979343E-12 Laplacian 0.7725712E+00 (-1/4)Del**2(Rho)) -0.1931428E+00 Diamond 0.2327225E+01 Metallicity 0.6532014E+01 Ellipticity 0.5708090E-01 Gb(Abramov) 0.3390304E+00 Vb(Abramov) -0.4849181E+00 Hb(Abramov) -0.1458876E+00 Ex_ueg -0.9123252E-01 Ec_ueg -0.1227971E-01 Delta_ex -0.9012835E-01 Delta_ec 0.1802769E-01 Delta_et -0.2488114E+00 Pxc 0.7429532E+01 Qxc -0.4999440E+01 3,-1 100 3 -1 -3.884507 -1.459683 1.137688 Rho 0.3334828E+00 |GRAD(Rho)| 0.3036330E-14 GRAD(Rho)x 0.1875023E-14 GRAD(Rho)y -0.1834658E-14 GRAD(Rho)z 0.1528926E-14 Laplacian -0.1761408E+01 (-1/4)Del**2(Rho)) 0.4403520E+00 Diamond 0.6332249E+01 Metallicity -0.6273966E+01 Ellipticity 0.3229709E-02 Gb(Abramov) 0.1668909E+00 Vb(Abramov) -0.7741338E+00 Hb(Abramov) -0.6072429E+00 Ex_ueg -0.1707980E+00 Ec_ueg -0.2114160E-01 Delta_ex 0.1787349E+00 Delta_ec 0.6062361E-01 Delta_et -0.1466754E+01 Pxc 0.8078765E+01 Qxc 0.2948272E+01 3,-1 101 3 -1 -0.693764 1.485391 -2.993180 Rho 0.2452597E+00 |GRAD(Rho)| 0.1549657E-13 GRAD(Rho)x 0.1514240E-13 GRAD(Rho)y -0.1798908E-14 GRAD(Rho)z -0.2759566E-14 Laplacian 0.9230527E+00 (-1/4)Del**2(Rho)) -0.2307632E+00 Diamond 0.3327073E+01 Metallicity 0.7174038E+01 Ellipticity 0.1965835E-01 Gb(Abramov) 0.4297594E+00 Vb(Abramov) -0.6287557E+00 Hb(Abramov) -0.1989962E+00 Ex_ueg -0.1133844E+00 Ec_ueg -0.1480346E-01 Delta_ex -0.1120344E+00 Delta_ec 0.2003981E-01 Delta_et -0.2767754E+00 Pxc 0.7659318E+01 Qxc -0.5590593E+01 3,-1 102 3 -1 0.729876 -1.598412 1.870085 Rho 0.5094176E-01 |GRAD(Rho)| 0.9793211E-16 GRAD(Rho)x -0.2765901E-16 GRAD(Rho)y -0.7628760E-16 GRAD(Rho)z 0.5482590E-16 Laplacian 0.1914534E+00 (-1/4)Del**2(Rho)) -0.4786335E-01 Diamond 0.9492053E-01 Metallicity 0.2519648E+01 Ellipticity 0.2556033E-01 Gb(Abramov) 0.5200871E-01 Vb(Abramov) -0.5615406E-01 Hb(Abramov) -0.4145352E-02 Ex_ueg -0.1394709E-01 Ec_ueg -0.2466997E-02 Delta_ex -0.1563879E-01 Delta_ec 0.5356530E-02 Delta_et -0.5665459E-01 Pxc 0.5653470E+01 Qxc -0.2919576E+01 3,-1 103 3 -1 0.421029 -0.411543 0.388541 Rho 0.1186739E+00 |GRAD(Rho)| 0.2640955E-12 GRAD(Rho)x -0.1361895E-12 GRAD(Rho)y 0.1649340E-12 GRAD(Rho)z -0.1549052E-12 Laplacian 0.5697284E+00 (-1/4)Del**2(Rho)) -0.1424321E+00 Diamond 0.1031364E+01 Metallicity 0.3466335E+01 Ellipticity 0.9671243E-02 Gb(Abramov) 0.1772410E+00 Vb(Abramov) -0.2120498E+00 Hb(Abramov) -0.3480887E-01 Ex_ueg -0.4307169E-01 Ec_ueg -0.6469522E-02 Delta_ex -0.5999101E-01 Delta_ec 0.1918350E-01 Delta_et -0.2523812E+00 Pxc 0.6657632E+01 Qxc -0.3127219E+01 3,-1 104 3 +1 0.959485 2.218511 -1.443700 Rho 0.2777140E-01 |GRAD(Rho)| 0.7522611E-16 GRAD(Rho)x -0.5544373E-16 GRAD(Rho)y -0.4774525E-16 GRAD(Rho)z -0.1747432E-16 Laplacian 0.1027974E+00 (-1/4)Del**2(Rho)) -0.2569935E-01 Diamond 0.1230891E-01 Metallicity 0.1707238E+01 Ellipticity -0.2194135E+01 Gb(Abramov) 0.2444538E-01 Vb(Abramov) -0.2319141E-01 Hb(Abramov) 0.1253965E-02 Ex_ueg -0.6211294E-02 Ec_ueg -0.1229237E-02 Delta_ex -0.6271178E-02 Delta_ec 0.1199920E-02 Delta_et -0.1094883E-01 Pxc 0.5052966E+01 Qxc -0.5226329E+01 3,+1 105 3 -1 1.682588 2.932073 0.663808 Rho 0.1579296E+00 |GRAD(Rho)| 0.2034324E-15 GRAD(Rho)x 0.1600011E-15 GRAD(Rho)y 0.3825201E-17 GRAD(Rho)z 0.1255777E-15 Laplacian 0.6593687E+00 (-1/4)Del**2(Rho)) -0.1648422E+00 Diamond 0.1431930E+01 Metallicity 0.4822334E+01 Ellipticity 0.1746086E-01 Gb(Abramov) 0.2423821E+00 Vb(Abramov) -0.3199221E+00 Hb(Abramov) -0.7753995E-01 Ex_ueg -0.6304777E-01 Ec_ueg -0.8953038E-02 Delta_ex -0.7181251E-01 Delta_ec 0.1668866E-01 Delta_et -0.2241356E+00 Pxc 0.7042052E+01 Qxc -0.4303071E+01 3,-1 106 3 -1 1.858228 3.138972 -0.827712 Rho 0.2072209E+00 |GRAD(Rho)| 0.2624995E-15 GRAD(Rho)x 0.2223699E-15 GRAD(Rho)y -0.7410522E-16 GRAD(Rho)z 0.1181780E-15 Laplacian 0.7794582E+00 (-1/4)Del**2(Rho)) -0.1948646E+00 Diamond 0.2325215E+01 Metallicity 0.6415193E+01 Ellipticity 0.6353394E-01 Gb(Abramov) 0.3382587E+00 Vb(Abramov) -0.4816528E+00 Hb(Abramov) -0.1433941E+00 Ex_ueg -0.9056560E-01 Ec_ueg -0.1220270E-01 Delta_ex -0.9075660E-01 Delta_ec 0.1813200E-01 Delta_et -0.2498445E+00 Pxc 0.7421769E+01 Qxc -0.5005329E+01 3,-1 107 3 -1 2.722692 -0.459555 -1.785616 Rho 0.1681579E+00 |GRAD(Rho)| 0.4220159E-15 GRAD(Rho)x -0.1546242E-15 GRAD(Rho)y -0.3432313E-15 GRAD(Rho)z -0.1907383E-15 Laplacian 0.7176070E+00 (-1/4)Del**2(Rho)) -0.1794017E+00 Diamond 0.1656218E+01 Metallicity 0.4919512E+01 Ellipticity 0.2834731E-01 Gb(Abramov) 0.2666960E+00 Vb(Abramov) -0.3539903E+00 Hb(Abramov) -0.8729425E-01 Ex_ueg -0.6855011E-01 Ec_ueg -0.9615841E-02 Delta_ex -0.7917433E-01 Delta_ec 0.1750685E-01 Delta_et -0.2360156E+00 Pxc 0.7128873E+01 Qxc -0.4522476E+01 3,-1 108 3 -1 2.405872 -1.858131 -0.736221 Rho 0.1252123E+00 |GRAD(Rho)| 0.1434734E-15 GRAD(Rho)x 0.6757968E-16 GRAD(Rho)y -0.6558068E-16 GRAD(Rho)z 0.1082440E-15 Laplacian 0.5395786E+00 (-1/4)Del**2(Rho)) -0.1348947E+00 Diamond 0.9029874E+00 Metallicity 0.4002240E+01 Ellipticity 0.2319570E-01 Gb(Abramov) 0.1799099E+00 Vb(Abramov) -0.2249252E+00 Hb(Abramov) -0.4501526E-01 Ex_ueg -0.4626446E-01 Ec_ueg -0.6876180E-02 Delta_ex -0.5574834E-01 Delta_ec 0.1481945E-01 Delta_et -0.1927765E+00 Pxc 0.6728222E+01 Qxc -0.3761835E+01 3,-1 109 3 -1 2.937064 0.664521 1.684116 Rho 0.1767662E+00 |GRAD(Rho)| 0.2968962E-13 GRAD(Rho)x -0.2172637E-13 GRAD(Rho)y 0.1401196E-14 GRAD(Rho)z 0.2018600E-13 Laplacian 0.7334029E+00 (-1/4)Del**2(Rho)) -0.1833507E+00 Diamond 0.1806242E+01 Metallicity 0.5231215E+01 Ellipticity 0.1996329E-01 Gb(Abramov) 0.2820917E+00 Vb(Abramov) -0.3808326E+00 Hb(Abramov) -0.9874094E-01 Ex_ueg -0.7326851E-01 Ec_ueg -0.1017842E-01 Delta_ex -0.8200847E-01 Delta_ec 0.1778902E-01 Delta_et -0.2415245E+00 Pxc 0.7198414E+01 Qxc -0.4610061E+01 3,-1 110 3 -1 1.162522 -1.822005 3.235092 Rho 0.2024193E+00 |GRAD(Rho)| 0.5648184E-15 GRAD(Rho)x -0.5243744E-15 GRAD(Rho)y -0.1983277E-15 GRAD(Rho)z -0.6868421E-16 Laplacian 0.7426636E+00 (-1/4)Del**2(Rho)) -0.1856659E+00 Diamond 0.2185755E+01 Metallicity 0.6475016E+01 Ellipticity 0.6005798E-01 Gb(Abramov) 0.3241422E+00 Vb(Abramov) -0.4626185E+00 Hb(Abramov) -0.1384763E+00 Ex_ueg -0.8777839E-01 Ec_ueg -0.1188008E-01 Delta_ex -0.8616801E-01 Delta_ec 0.1776814E-01 Delta_et -0.2457215E+00 Pxc 0.7388704E+01 Qxc -0.4849581E+01 3,-1 111 3 -1 2.877056 -3.196708 -0.118014 Rho 0.2418603E+00 |GRAD(Rho)| 0.1147292E-14 GRAD(Rho)x -0.9746978E-15 GRAD(Rho)y 0.6023285E-15 GRAD(Rho)z 0.5868922E-16 Laplacian 0.8893616E+00 (-1/4)Del**2(Rho)) -0.2223404E+00 Diamond 0.3165874E+01 Metallicity 0.7274599E+01 Ellipticity 0.3367111E-01 Gb(Abramov) 0.4177998E+00 Vb(Abramov) -0.6132592E+00 Hb(Abramov) -0.1954594E+00 Ex_ueg -0.1112938E+00 Ec_ueg -0.1456780E-01 Delta_ex -0.1076230E+00 Delta_ec 0.1951790E-01 Delta_et -0.2700519E+00 Pxc 0.7639713E+01 Qxc -0.5514068E+01 3,-1 112 3 -1 3.502856 0.124696 2.980649 Rho 0.2440669E+00 |GRAD(Rho)| 0.3433805E-12 GRAD(Rho)x -0.2404729E-12 GRAD(Rho)y -0.7089219E-13 GRAD(Rho)z -0.2346428E-12 Laplacian 0.9003992E+00 (-1/4)Del**2(Rho)) -0.2250998E+00 Diamond 0.3224757E+01 Metallicity 0.7295015E+01 Ellipticity 0.9512225E-02 Gb(Abramov) 0.4237509E+00 Vb(Abramov) -0.6224020E+00 Hb(Abramov) -0.1986511E+00 Ex_ueg -0.1126497E+00 Ec_ueg -0.1472070E-01 Delta_ex -0.1091366E+00 Delta_ec 0.1956119E-01 Delta_et -0.2700630E+00 Pxc 0.7652473E+01 Qxc -0.5579240E+01 3,-1 113 3 -1 -2.945526 0.829601 1.769016 Rho 0.1252291E+00 |GRAD(Rho)| 0.2648552E-13 GRAD(Rho)x 0.9341662E-14 GRAD(Rho)y -0.1957087E-13 GRAD(Rho)z 0.1520517E-13 Laplacian 0.4786531E+00 (-1/4)Del**2(Rho)) -0.1196633E+00 Diamond 0.7957273E+00 Metallicity 0.4512681E+01 Ellipticity 0.2094743E-01 Gb(Abramov) 0.1697759E+00 Vb(Abramov) -0.2198885E+00 Hb(Abramov) -0.5011261E-01 Ex_ueg -0.4627278E-01 Ec_ueg -0.6877234E-02 Delta_ex -0.4938639E-01 Delta_ec 0.1302286E-01 Delta_et -0.1692012E+00 Pxc 0.6728401E+01 Qxc -0.3792284E+01 3,-1 114 3 -1 -1.819038 2.720138 -0.434328 Rho 0.1560605E+00 |GRAD(Rho)| 0.1399430E-15 GRAD(Rho)x -0.4397795E-16 GRAD(Rho)y 0.1862795E-16 GRAD(Rho)z -0.1315408E-15 Laplacian 0.6641652E+00 (-1/4)Del**2(Rho)) -0.1660413E+00 Diamond 0.1385545E+01 Metallicity 0.4693448E+01 Ellipticity 0.2727563E-01 Gb(Abramov) 0.2405786E+00 Vb(Abramov) -0.3151159E+00 Hb(Abramov) -0.7453727E-01 Ex_ueg -0.6205485E-01 Ec_ueg -0.8832595E-02 Delta_ex -0.7177946E-01 Delta_ec 0.1624748E-01 Delta_et -0.2163816E+00 Pxc 0.7025664E+01 Qxc -0.4417884E+01 3,-1 115 3 -1 1.649875 1.869054 -0.486400 Rho 0.4894368E-01 |GRAD(Rho)| 0.1071331E-15 GRAD(Rho)x -0.5313692E-16 GRAD(Rho)y -0.7057436E-16 GRAD(Rho)z -0.6060711E-16 Laplacian 0.1846233E+00 (-1/4)Del**2(Rho)) -0.4615583E-01 Diamond 0.8705070E-01 Metallicity 0.2444299E+01 Ellipticity 0.5181950E-01 Gb(Abramov) 0.4957366E-01 Vb(Abramov) -0.5299149E-01 Hb(Abramov) -0.3417829E-02 Ex_ueg -0.1322251E-01 Ec_ueg -0.2356568E-02 Delta_ex -0.1494411E-01 Delta_ec 0.5196135E-02 Delta_et -0.5440558E-01 Pxc 0.5610917E+01 Qxc -0.2876006E+01 3,-1 116 3 -1 3.461190 0.155030 -2.947198 Rho 0.2481663E+00 |GRAD(Rho)| 0.3381139E-15 GRAD(Rho)x 0.1592693E-15 GRAD(Rho)y -0.8042070E-16 GRAD(Rho)z -0.2872052E-15 Laplacian 0.9271195E+00 (-1/4)Del**2(Rho)) -0.2317799E+00 Diamond 0.3374354E+01 Metallicity 0.7284202E+01 Ellipticity 0.4997869E-02 Gb(Abramov) 0.4359085E+00 Vb(Abramov) -0.6400371E+00 Hb(Abramov) -0.2041286E+00 Ex_ueg -0.1151795E+00 Ec_ueg -0.1500545E-01 Delta_ex -0.1127995E+00 Delta_ec 0.1991916E-01 Delta_et -0.2745385E+00 Pxc 0.7675848E+01 Qxc -0.5662866E+01 3,-1 117 3 -1 3.216529 1.109972 -1.810971 Rho 0.1961514E+00 |GRAD(Rho)| 0.3682192E-14 GRAD(Rho)x -0.1085124E-14 GRAD(Rho)y -0.3011209E-14 GRAD(Rho)z -0.1820348E-14 Laplacian 0.7254843E+00 (-1/4)Del**2(Rho)) -0.1813711E+00 Diamond 0.2053791E+01 Metallicity 0.6289812E+01 Ellipticity 0.6096614E-01 Gb(Abramov) 0.3110457E+00 Vb(Abramov) -0.4407203E+00 Hb(Abramov) -0.1296746E+00 Ex_ueg -0.8417318E-01 Ec_ueg -0.1146088E-01 Delta_ex -0.8348942E-01 Delta_ec 0.1747778E-01 Delta_et -0.2409294E+00 Pxc 0.7344388E+01 Qxc -0.4776890E+01 3,-1 118 3 -1 -3.002411 3.429454 0.151188 Rho 0.2372169E+00 |GRAD(Rho)| 0.1135873E-13 GRAD(Rho)x 0.8032312E-14 GRAD(Rho)y -0.7409600E-14 GRAD(Rho)z 0.3098487E-14 Laplacian 0.8642962E+00 (-1/4)Del**2(Rho)) -0.2160741E+00 Diamond 0.3006827E+01 Metallicity 0.7247582E+01 Ellipticity 0.4297943E-02 Gb(Abramov) 0.4050518E+00 Vb(Abramov) -0.5940295E+00 Hb(Abramov) -0.1889777E+00 Ex_ueg -0.1084541E+00 Ec_ueg -0.1424693E-01 Delta_ex -0.1040675E+00 Delta_ec 0.1908825E-01 Delta_et -0.2639880E+00 Pxc 0.7612448E+01 Qxc -0.5451913E+01 3,-1 119 3 -1 -0.408058 -1.769349 2.767150 Rho 0.1580241E+00 |GRAD(Rho)| 0.1889070E-15 GRAD(Rho)x 0.1532249E-15 GRAD(Rho)y 0.8342936E-16 GRAD(Rho)z -0.7243995E-16 Laplacian 0.6745944E+00 (-1/4)Del**2(Rho)) -0.1686486E+00 Diamond 0.1455162E+01 Metallicity 0.4718196E+01 Ellipticity 0.2104417E-01 Gb(Abramov) 0.2450519E+00 Vb(Abramov) -0.3214552E+00 Hb(Abramov) -0.7640332E-01 Ex_ueg -0.6309808E-01 Ec_ueg -0.8959135E-02 Delta_ex -0.7338045E-01 Delta_ec 0.1689084E-01 Delta_et -0.2264245E+00 Pxc 0.7042877E+01 Qxc -0.4344392E+01 3,-1 120 3 -1 -0.359928 0.363118 0.405814 Rho 0.1225425E+00 |GRAD(Rho)| 0.2647757E-14 GRAD(Rho)x 0.8748400E-15 GRAD(Rho)y -0.1732829E-14 GRAD(Rho)z -0.1800715E-14 Laplacian 0.6039872E+00 (-1/4)Del**2(Rho)) -0.1509968E+00 Diamond 0.1145573E+01 Metallicity 0.3449292E+01 Ellipticity 0.7464864E-02 Gb(Abramov) 0.1874699E+00 Vb(Abramov) -0.2239430E+00 Hb(Abramov) -0.3647308E-01 Ex_ueg -0.4495390E-01 Ec_ueg -0.6709776E-02 Delta_ex -0.6417960E-01 Delta_ec 0.2041271E-01 Delta_et -0.2706696E+00 Pxc 0.6699761E+01 Qxc -0.3144100E+01 3,-1 121 3 -1 2.832355 -2.012331 0.717025 Rho 0.5334476E-01 |GRAD(Rho)| 0.5116396E-16 GRAD(Rho)x -0.3114074E-16 GRAD(Rho)y 0.3422860E-16 GRAD(Rho)z 0.2182677E-16 Laplacian 0.2031780E+00 (-1/4)Del**2(Rho)) -0.5079451E-01 Diamond 0.1122738E+00 Metallicity 0.2563831E+01 Ellipticity 0.4005923E-01 Gb(Abramov) 0.5556776E-01 Vb(Abramov) -0.6034101E-01 Hb(Abramov) -0.4773252E-02 Ex_ueg -0.1483113E-01 Ec_ueg -0.2600577E-02 Delta_ex -0.1699172E-01 Delta_ec 0.6036793E-02 Delta_et -0.6473164E-01 Pxc 0.5703013E+01 Qxc -0.2814694E+01 3,-1 122 3 -1 -2.902703 -0.589509 1.607138 Rho 0.1551475E+00 |GRAD(Rho)| 0.6314231E-13 GRAD(Rho)x 0.2836318E-13 GRAD(Rho)y 0.3864597E-13 GRAD(Rho)z 0.4109709E-13 Laplacian 0.6108250E+00 (-1/4)Del**2(Rho)) -0.1527063E+00 Diamond 0.1316735E+01 Metallicity 0.5053639E+01 Ellipticity 0.1319402E+00 Gb(Abramov) 0.2304246E+00 Vb(Abramov) -0.3081429E+00 Hb(Abramov) -0.7771830E-01 Ex_ueg -0.6157126E-01 Ec_ueg -0.8773837E-02 Delta_ex -0.6640824E-01 Delta_ec 0.1583911E-01 Delta_et -0.2129618E+00 Pxc 0.7017598E+01 Qxc -0.4192675E+01 3,-1 123 3 -1 -0.386251 -0.439041 -0.413620 Rho 0.1753933E+00 |GRAD(Rho)| 0.2585293E-15 GRAD(Rho)x 0.8015273E-16 GRAD(Rho)y 0.5368562E-16 GRAD(Rho)z 0.2398558E-15 Laplacian 0.1135051E+01 (-1/4)Del**2(Rho)) -0.2837626E+00 Diamond 0.3178727E+01 Metallicity 0.3336463E+01 Ellipticity 0.3399630E-02 Gb(Abramov) 0.3469690E+00 Vb(Abramov) -0.4101754E+00 Hb(Abramov) -0.6320639E-01 Ex_ueg -0.7251076E-01 Ec_ueg -0.1008841E-01 Delta_ex -0.1299822E+00 Delta_ec 0.3349742E-01 Delta_et -0.4714879E+00 Pxc 0.7187528E+01 Qxc -0.3880366E+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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 102 119 110 95 97 111 81 101 53 77 80 65 78 76 82 90 75 55 86 108 84 121 85 73 115 88 105 71 106 118 74 114 89 93 50 122 48 113 51 43 91 112 109 67 99 98 69 107 116 117 68 103 46 87 94 123 56 120 100 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 42 2.384591 1.886191 1.808374 1.856230 1.728551 1.741459 2.275426 1.734993 1.977874 1.741838 2.024524 2.341202 2.350813 1.732547 1.822503 1.947586 1.915140 2.146998 2.272312 1.974362 1.734010 2.351139 2.026226 1.735045 2.397789 2.035067 1.889452 2.090413 1.802235 1.720653 2.465529 1.866227 1.879398 1.803583 2.266576 1.914703 1.944890 1.997302 1.999637 1.720887 2.407963 1.737385 1.846975 2.084166 1.800463 2.118586 2.390132 1.861723 1.730268 1.820050 1.858499 1.714392 3.009299 3.094784 3.095697 1.555704 1.708881 1.700313 0.979239 2.385358 1.886352 1.808667 1.856662 1.728564 1.741481 2.275882 1.735003 1.978124 1.741860 2.025358 2.341720 2.351314 1.732554 1.823001 1.947871 1.915752 2.147962 2.272727 1.974589 1.734019 2.351719 2.027064 1.735059 2.398376 2.035308 1.889886 2.091257 1.802596 1.720683 2.465994 1.866450 1.879921 1.803910 2.267313 1.915759 1.945138 1.998117 2.000330 1.720954 2.408533 1.737393 1.847339 2.084449 1.800777 2.119498 2.390776 1.861877 1.730280 1.820407 1.858921 1.714484 3.016569 3.167354 3.170556 1.555705 1.708978 1.700413 0.979466 27 23 23 24 21 20 27 23 23 20 25 27 27 20 23 23 25 25 27 23 20 27 25 23 27 29 23 25 22 22 27 23 23 24 27 24 24 23 23 24 27 20 23 26 22 25 27 22 22 23 23 24 33 35 35 21 23 21 20 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 32 33 34 35 36 37 38 39 40 41 42 W O W W W W Mo O O W W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H 2.5396 -0.7688 2.3799 2.4976 2.3887 2.4772 2.4203 -0.7632 -0.6717 2.5439 2.4624 2.5403 -1.1764 -0.9598 -1.1772 -1.1752 -0.7006 -0.9982 -0.7717 -0.9637 -0.7509 -0.9338 -0.7301 -0.9888 -0.9609 -0.7686 -0.9668 -0.7299 -0.8970 -0.7503 -0.9271 -0.9239 -0.9141 -0.9696 -0.9620 1.9285 -0.7069 -0.8698 -0.9647 -0.8937 -0.7431 0.3004 2.0782 1.9679 2.1344 2.0933 2.1340 2.1000 1.9193 1.9692 1.9852 2.1076 2.1022 2.0748 1.9018 1.9077 1.9012 1.9004 1.8870 1.9280 1.9679 1.9358 1.9719 1.9416 1.9685 1.9288 1.9350 1.9679 1.9346 1.9685 1.9567 1.9735 1.9546 1.9529 1.9572 1.9484 1.9478 2.3713 1.9778 1.9654 1.9486 1.9565 1.9744 0.5979 6.0828 4.7653 6.1074 6.0922 6.1052 6.0853 6.0699 4.7575 4.6513 6.1057 6.0849 6.0835 5.2457 5.0241 5.2469 5.2465 4.7804 5.0402 4.7676 4.9966 4.7420 4.9593 4.7245 5.0307 4.9986 4.7652 5.0001 4.7241 4.9072 4.7390 4.9338 4.9377 4.9177 4.9847 4.9813 7.1053 4.6894 4.8689 4.9794 4.9042 4.7305 0.1017 3.2716 0.0356 3.3511 3.2878 3.3448 3.3086 3.5905 0.0365 0.0352 3.2133 3.3218 3.2735 0.0289 0.0280 0.0291 0.0283 0.0332 0.0300 0.0361 0.0313 0.0371 0.0329 0.0371 0.0293 0.0273 0.0355 0.0321 0.0372 0.0330 0.0378 0.0387 0.0334 0.0392 0.0365 0.0329 0.5949 0.0397 0.0355 0.0367 0.0330 0.0381 0.0000 14.0277 0.0000 14.0273 14.0292 14.0273 14.0290 0.0000 0.0000 0.0000 14.0295 14.0287 14.0279 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 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 W O W W W W Mo O O W W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O H 2.473552 -0.805292 2.471971 2.506989 2.473332 2.498528 3.132728 -0.792729 -0.942133 2.549316 2.483545 2.471591 -1.073257 -1.025613 -1.073020 -1.113919 -0.540675 -0.962288 -0.803424 -0.950411 -0.777183 -0.923968 -0.789029 -0.953888 -1.106950 -0.805424 -0.946193 -0.788235 -0.914387 -0.775723 -0.891895 -1.055225 -0.881044 -0.922204 -0.933830 1.720333 -0.722311 -1.040914 -0.919290 -0.909862 -0.766637 0.125068 1.943656 -0.694908 1.953671 1.944452 1.945381 1.936952 2.345331 -0.676863 -0.691732 1.967760 1.928865 1.941573 -0.775659 -0.979701 -0.778886 -0.833934 -0.727891 -0.708871 -0.686716 -0.717677 -0.652728 -0.703474 -0.680783 -0.689344 -0.846361 -0.691621 -0.704205 -0.681693 -0.769028 -0.649755 -0.733119 -0.839113 -0.725186 -0.741104 -0.752030 1.373686 -0.594474 -0.822714 -0.738716 -0.762735 -0.639985 0.409677 2.048720 -0.677210 2.030601 2.019895 2.018275 2.017489 2.395172 -0.651686 -0.660458 2.107639 2.005668 2.041928 -0.809712 -0.986933 -0.810105 -0.864226 -0.743330 -0.801569 -0.662564 -0.796959 -0.616846 -0.771429 -0.679676 -0.803265 -0.948998 -0.670013 -0.783857 -0.676705 -0.807330 -0.639704 -0.750279 -0.885438 -0.740805 -0.785948 -0.826917 1.364694 -0.583363 -0.823704 -0.783730 -0.800140 -0.630443 0.423261 -16.34412152 -7.92301709 -1.83394715 18.25562572 18.09264587 19.02171556 -9.37810410 -10.99678788 7.46106992 -7.09585799 -308.3418 318.7163 -54.0320 -304.4101 -12.2724 -360.3401 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 Apr16-2024 12:35:27 Nodes: 1 Procs: 1 0 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Apr16-2024 12:35:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr16-2024 12:35:29 Nodes: 1 Procs: 1 Apr16-2024 12:35:29 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 12:35:30 Nodes: 1 Procs: 1 Apr16-2024 12:35:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 12:35:31 Nodes: 1 Procs: 1 Apr16-2024 12:35:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 12:35:33 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -12.61694222 -13.01655602 -12.84250058 -13.16086995 -13.19604637 -13.20869474 -13.21753501 -13.22723100 -13.23259624 -13.23613601 -13.23816996 -13.23882179 -13.23923461 -13.24046627 -13.24068225 -13.24118594 -13.24131321 -13.24152819 -13.24171780 -13.24184055 -13.24189818 -13.24200687 -13.24203689 -13.24206895 -13.24211193 -13.24215263 -13.24221309 -13.24224728 -13.24225398 GEOMETRY CONVERGED