ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 04:54:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.04 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 04:54:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.61 0.02 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 0 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 04:54:22 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.01 0.83 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 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 0 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr05-2024 04:54:22 Nodes: 1 Procs: 1 Apr05-2024 04:54:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 04:54:23 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 0 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr05-2024 04:54:22 Nodes: 1 Procs: 1 Apr05-2024 04:54:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 04:54:23 Nodes: 1 Procs: 1 Apr05-2024 04:54:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 04:54:26 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 0 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr05-2024 04:54:22 Nodes: 1 Procs: 1 Apr05-2024 04:54:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 04:54:23 Nodes: 1 Procs: 1 Apr05-2024 04:54:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr05-2024 04:54:26 Nodes: 1 Procs: 1 Apr05-2024 04:54:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr05-2024 04:54:27 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1222.3005609999996 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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.Mo ADF 2019 Apr05-2024 04:54:22 1 1 Molybdenum TZP 3d t21.O ADF 2019 Apr05-2024 04:54:26 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr05-2024 04:54:24 1 1 Tungsten TZP 4d t21.P ADF 2019 Apr05-2024 04:54:21 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr05-2024 04:54:20 1 1 Hydrogen TZP 1 1 -9.16624222 0.01676503 0.00100000 F 0.00509802 0.00066667 F 0.01676503 0.00509802 0.01942684 0.01000000 F 0.00621211 0.00666667 T Cartesian 1222.3005609999996 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AuxInfo=1/0/N:1;8;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;6;9/E:;;;(2,3,4);;;;;;;;;;;;;;;;;;;;;/CRV:;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;;;;/rA:30nMoOWO1O1WO1MoWOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2576,-2.4189,2.671;1.5772,-1.9515,2.8391;.0421,2.3599,-2.5559;.3931,1.0706,-3.6606;-3.2485,.4804,-3.5963;2.7182,2.0254,-.4616;3.6059,.7992,-1.3069;-1.4357,-2.5561,-.853;-2.8528,.3986,-1.9031;-2.7618,-1.5425,-1.8111;2.3439,-.152,2.5294;.1115,-2.2707,-1.5652;.3533,-.2653,1.509;-1.5194,-.1458,-.1835;.5917,1.2385,-.5735;-.9914,1.8426,1.3851;-.3792,.6496,.5066;-1.8612,-4.1726,-1.2997;-4.297,.8628,-1.0639;2.4913,1.3534,1.3165;1.7303,2.9646,-1.8616;-.3586,3.7289,-3.5505;-1.6945,1.9522,-1.8155;-1.2193,-1.4622,3.7437;2.1428,.6198,4.0594;-1.2342,-2.6752,1.0383;3.8676,3.2901,-.1298;-.2598,-4.0103,3.3525;3.9843,-.7,2.4605;-1.4733,2.4992,.8366;/R:/0/N:1,8,11,24,28,12,18,25,29,16,4,22,5,19,7,27,26,2,10,13,20,14,15,23,21,17,3,9,6/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,11.1,12.1,13.1,14.1,15.1,16.1,26.4 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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 -7.565 -7.508 -7.437 -7.399 -7.383 -7.313 -7.287 -7.204 -7.199 -7.148 -3.769 -3.654 -3.460 -3.411 -3.164 -2.950 -2.875 -2.795 -2.592 -2.490 A A A A A A A A A A A A A A A A A A A A 0.00000000042227 0.00028546119962 0.00018910011626 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 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 15 1 -0.257607 -2.418921 2.670980 -1.435739 -2.556076 -0.853008 2.343873 -0.151966 2.529405 1.577162 -1.951507 2.839104 0.393072 1.070555 -3.660585 -3.248520 0.480446 -3.596330 3.605875 0.799160 -1.306946 -2.761765 -1.542545 -1.811087 0.111523 -2.270735 -1.565211 0.353261 -0.265259 1.509026 -1.519375 -0.145752 -0.183460 0.591651 1.238526 -0.573458 -0.991440 1.842578 1.385111 -1.861163 -4.172650 -1.299662 -4.297030 0.862783 -1.063927 2.491269 1.353391 1.316516 1.730340 2.964622 -1.861612 -0.358615 3.728902 -3.550510 -1.694472 1.952177 -1.815544 -1.219277 -1.462195 3.743705 2.142823 0.619834 4.059403 -1.234233 -2.675204 1.038310 3.867616 3.290139 -0.129811 -0.259806 -4.010267 3.352511 3.984311 -0.699977 2.460547 0.042128 2.359942 -2.555851 2.718207 2.025419 -0.461618 -2.852786 0.398569 -1.903075 -0.379207 0.649552 0.506608 -1.473274 2.499160 0.836569 1 3 -3 -0.257607 -2.418921 2.670980 Rho 0.1240650E+06 3,-3 2 3 -3 -1.435739 -2.556076 -0.853008 Rho 0.1240649E+06 3,-3 3 3 -3 2.343873 -0.151966 2.529405 Rho 0.1240648E+06 3,-3 4 3 -3 1.577162 -1.951507 2.839104 Rho 0.3190447E+03 3,-3 5 3 -3 0.393072 1.070555 -3.660585 Rho 0.3193727E+03 3,-3 6 3 -3 -3.248520 0.480446 -3.596330 Rho 0.3193371E+03 3,-3 7 3 -3 3.605875 0.799160 -1.306946 Rho 0.3193623E+03 3,-3 8 3 -3 -2.761765 -1.542545 -1.811087 Rho 0.3189707E+03 3,-3 9 3 -3 0.111523 -2.270735 -1.565211 Rho 0.3194997E+03 3,-3 10 3 -3 0.353261 -0.265259 1.509026 Rho 0.3187565E+03 3,-3 11 3 -3 -1.519375 -0.145752 -0.183460 Rho 0.3187896E+03 3,-3 12 3 -3 0.591651 1.238526 -0.573458 Rho 0.3187505E+03 3,-3 13 3 -3 -0.991440 1.842578 1.385111 Rho 0.3186833E+03 3,-3 14 3 -3 -1.861163 -4.172650 -1.299662 Rho 0.3194733E+03 3,-3 15 3 -3 -4.297030 0.862783 -1.063927 Rho 0.3193672E+03 3,-3 16 3 -3 2.491269 1.353391 1.316516 Rho 0.3188444E+03 3,-3 17 3 -3 1.730340 2.964622 -1.861612 Rho 0.3189222E+03 3,-3 18 3 -3 -0.358615 3.728902 -3.550510 Rho 0.3193336E+03 3,-3 19 3 -3 -1.694472 1.952177 -1.815544 Rho 0.3188297E+03 3,-3 20 3 -3 -1.219277 -1.462195 3.743705 Rho 0.3194795E+03 3,-3 21 3 -3 2.142823 0.619834 4.059403 Rho 0.3194991E+03 3,-3 22 3 -3 -1.234233 -2.675204 1.038310 Rho 0.3189019E+03 3,-3 23 3 -3 3.867616 3.290139 -0.129811 Rho 0.3193288E+03 3,-3 24 3 -3 -0.259806 -4.010267 3.352511 Rho 0.3194684E+03 3,-3 25 3 -3 3.984311 -0.699977 2.460547 Rho 0.3194840E+03 3,-3 26 3 -3 0.042128 2.359942 -2.555851 Rho 0.4361416E+07 3,-3 27 3 -3 2.718207 2.025419 -0.461618 Rho 0.4361416E+07 3,-3 28 3 -3 -2.852786 0.398569 -1.903075 Rho 0.4361415E+07 3,-3 29 3 -3 -0.379207 0.649552 0.506608 Rho 0.2439562E+04 3,-3 30 3 -3 -1.473274 2.499160 0.836569 Rho 0.4524150E+00 3,-3 31 3 -1 -2.129172 -2.004178 -1.347661 Rho 0.1400171E+00 |GRAD(Rho)| 0.1178616E-15 GRAD(Rho)x -0.6090506E-16 GRAD(Rho)y -0.8342936E-16 GRAD(Rho)z 0.5675798E-16 Laplacian 0.5393777E+00 (-1/4)Del**2(Rho)) -0.1348444E+00 Diamond 0.1006081E+01 Metallicity 0.4823424E+01 Ellipticity 0.4071521E-01 Gb(Abramov) 0.1982982E+00 Vb(Abramov) -0.2617521E+00 Hb(Abramov) -0.6345382E-01 Ex_ueg -0.5369822E-01 Ec_ueg -0.7807561E-02 Delta_ex -0.5695413E-01 Delta_ec 0.1391548E-01 Delta_et -0.1833953E+00 Pxc 0.6877721E+01 Qxc -0.4092860E+01 3,-1 32 3 +1 -0.774261 -1.184250 0.821622 Rho 0.9043582E-02 |GRAD(Rho)| 0.2107298E-16 GRAD(Rho)x -0.6428314E-18 GRAD(Rho)y -0.2039179E-16 GRAD(Rho)z 0.5275632E-17 Laplacian 0.4034334E-01 (-1/4)Del**2(Rho)) -0.1008583E-01 Diamond 0.1211466E-02 Metallicity 0.6705155E+00 Ellipticity -0.1370496E+01 Gb(Abramov) 0.7851008E-02 Vb(Abramov) -0.5616181E-02 Hb(Abramov) 0.2234827E-02 Ex_ueg -0.1391572E-02 Ec_ueg -0.3248706E-03 Delta_ex -0.1889969E-02 Delta_ec 0.6092234E-03 Delta_et -0.4184924E-02 Pxc 0.4283465E+01 Qxc -0.3102260E+01 3,+1 33 3 -1 -1.461225 -1.309699 -0.506738 Rho 0.3427758E-01 |GRAD(Rho)| 0.8401300E-16 GRAD(Rho)x 0.1694248E-17 GRAD(Rho)y 0.7923347E-16 GRAD(Rho)z 0.2788136E-16 Laplacian 0.1411161E+00 (-1/4)Del**2(Rho)) -0.3527903E-01 Diamond 0.4381548E-01 Metallicity 0.1766255E+01 Ellipticity 0.1314882E+00 Gb(Abramov) 0.3390465E-01 Vb(Abramov) -0.3253027E-01 Hb(Abramov) 0.1374382E-02 Ex_ueg -0.8223663E-02 Ec_ueg -0.1566288E-02 Delta_ex -0.1064754E-01 Delta_ec 0.4342551E-02 Delta_et -0.4138426E-01 Pxc 0.5250417E+01 Qxc -0.2451910E+01 3,-1 34 3 +1 -1.861793 -1.150163 -0.856489 Rho 0.2817646E-01 |GRAD(Rho)| 0.3271039E-15 GRAD(Rho)x -0.1663417E-15 GRAD(Rho)y 0.1845114E-15 GRAD(Rho)z -0.2127978E-15 Laplacian 0.1162913E+00 (-1/4)Del**2(Rho)) -0.2907282E-01 Diamond 0.1521947E-01 Metallicity 0.1546002E+01 Ellipticity -0.2138692E+01 Gb(Abramov) 0.2687298E-01 Vb(Abramov) -0.2467315E-01 Hb(Abramov) 0.2199833E-02 Ex_ueg -0.6332380E-02 Ec_ueg -0.1249936E-02 Delta_ex -0.7217100E-02 Delta_ec 0.1524704E-02 Delta_et -0.1391795E-01 Pxc 0.5066162E+01 Qxc -0.4733442E+01 3,+1 35 3 -1 -0.606316 -2.404445 -1.235417 Rho 0.2342482E+00 |GRAD(Rho)| 0.1060493E-14 GRAD(Rho)x -0.8606397E-15 GRAD(Rho)y -0.2086005E-15 GRAD(Rho)z 0.5834634E-15 Laplacian 0.8219677E+00 (-1/4)Del**2(Rho)) -0.2054919E+00 Diamond 0.2864579E+01 Metallicity 0.7462520E+01 Ellipticity 0.1985367E-02 Gb(Abramov) 0.3925759E+00 Vb(Abramov) -0.5796598E+00 Hb(Abramov) -0.1870840E+00 Ex_ueg -0.1066482E+00 Ec_ueg -0.1404241E-01 Delta_ex -0.9891033E-01 Delta_ec 0.1869227E-01 Delta_et -0.2604162E+00 Pxc 0.7594718E+01 Qxc -0.5291510E+01 3,-1 36 3 -1 -0.772848 -1.906909 3.246851 Rho 0.2328091E+00 |GRAD(Rho)| 0.1772721E-15 GRAD(Rho)x -0.1035413E-16 GRAD(Rho)y 0.8250779E-16 GRAD(Rho)z -0.1565588E-15 Laplacian 0.8159390E+00 (-1/4)Del**2(Rho)) -0.2039847E+00 Diamond 0.2820255E+01 Metallicity 0.7440843E+01 Ellipticity 0.1725164E-02 Gb(Abramov) 0.3889596E+00 Vb(Abramov) -0.5739344E+00 Hb(Abramov) -0.1849748E+00 Ex_ueg -0.1057755E+00 Ec_ueg -0.1394345E-01 Delta_ex -0.9801523E-01 Delta_ec 0.1856545E-01 Delta_et -0.2584739E+00 Pxc 0.7586037E+01 Qxc -0.5279443E+01 3,-1 37 3 -1 0.051186 -1.306550 2.060827 Rho 0.3207038E-01 |GRAD(Rho)| 0.5714394E-15 GRAD(Rho)x 0.2923420E-15 GRAD(Rho)y -0.3839118E-15 GRAD(Rho)z 0.3060898E-15 Laplacian 0.1349752E+00 (-1/4)Del**2(Rho)) -0.3374379E-01 Diamond 0.3846218E-01 Metallicity 0.1652720E+01 Ellipticity 0.1761365E+00 Gb(Abramov) 0.3179071E-01 Vb(Abramov) -0.2983762E-01 Hb(Abramov) 0.1953089E-02 Ex_ueg -0.7525300E-02 Ec_ueg -0.1450886E-02 Delta_ex -0.1003505E-01 Delta_ec 0.4179794E-02 Delta_et -0.3910457E-01 Pxc 0.5186693E+01 Qxc -0.2400849E+01 3,-1 38 3 +1 -0.947943 1.205219 -0.850240 Rho 0.1525261E-01 |GRAD(Rho)| 0.1814644E-16 GRAD(Rho)x 0.5417623E-17 GRAD(Rho)y -0.4624800E-17 GRAD(Rho)z 0.1668994E-16 Laplacian 0.6657677E-01 (-1/4)Del**2(Rho)) -0.1664419E-01 Diamond 0.3952778E-02 Metallicity 0.9709511E+00 Ellipticity -0.1591851E+01 Gb(Abramov) 0.1378958E-01 Vb(Abramov) -0.1093496E-01 Hb(Abramov) 0.2854615E-02 Ex_ueg -0.2793684E-02 Ec_ueg -0.6117284E-03 Delta_ex -0.3539462E-02 Delta_ec 0.9555312E-03 Delta_et -0.7532327E-02 Pxc 0.4566869E+01 Qxc -0.3704183E+01 3,+1 39 3 -1 0.939434 2.666420 -2.171583 Rho 0.1507129E+00 |GRAD(Rho)| 0.2563787E-13 GRAD(Rho)x 0.1435904E-13 GRAD(Rho)y -0.1363081E-13 GRAD(Rho)z 0.1628862E-13 Laplacian 0.5742087E+00 (-1/4)Del**2(Rho)) -0.1435522E+00 Diamond 0.1185108E+01 Metallicity 0.5122250E+01 Ellipticity 0.4644715E-01 Gb(Abramov) 0.2182531E+00 Vb(Abramov) -0.2929541E+00 Hb(Abramov) -0.7470096E-01 Ex_ueg -0.5923598E-01 Ec_ueg -0.8489165E-02 Delta_ex -0.6188331E-01 Delta_ec 0.1481390E-01 Delta_et -0.1979406E+00 Pxc 0.6977834E+01 Qxc -0.4177382E+01 3,-1 40 3 -1 -2.784066 -0.630236 -1.841189 Rho 0.1415663E+00 |GRAD(Rho)| 0.1435628E-12 GRAD(Rho)x -0.3049197E-13 GRAD(Rho)y 0.7138132E-13 GRAD(Rho)z -0.1207693E-12 Laplacian 0.5451562E+00 (-1/4)Del**2(Rho)) -0.1362890E+00 Diamond 0.1045187E+01 Metallicity 0.4860626E+01 Ellipticity 0.4645603E-01 Gb(Abramov) 0.2012677E+00 Vb(Abramov) -0.2662464E+00 Hb(Abramov) -0.6497867E-01 Ex_ueg -0.5449187E-01 Ec_ueg -0.7905843E-02 Delta_ex -0.5787812E-01 Delta_ec 0.1431112E-01 Delta_et -0.1895229E+00 Pxc 0.6892607E+01 Qxc -0.4044275E+01 3,-1 41 3 -1 -2.139689 0.139693 -1.009108 Rho 0.6619380E-01 |GRAD(Rho)| 0.6146271E-16 GRAD(Rho)x -0.2013906E-16 GRAD(Rho)y 0.3903551E-16 GRAD(Rho)z 0.4299200E-16 Laplacian 0.2748630E+00 (-1/4)Del**2(Rho)) -0.6871574E-01 Diamond 0.2026716E+00 Metallicity 0.2715558E+01 Ellipticity 0.3569929E-01 Gb(Abramov) 0.7691076E-01 Vb(Abramov) -0.8510577E-01 Hb(Abramov) -0.8195015E-02 Ex_ueg -0.1977614E-01 Ec_ueg -0.3327842E-02 Delta_ex -0.2425761E-01 Delta_ec 0.8099780E-02 Delta_et -0.9170223E-01 Pxc 0.5942631E+01 Qxc -0.2994848E+01 3,-1 42 3 -1 0.014503 0.891480 0.072227 Rho 0.1973677E+00 |GRAD(Rho)| 0.2138114E-15 GRAD(Rho)x -0.1341003E-15 GRAD(Rho)y 0.1038489E-15 GRAD(Rho)z -0.1301839E-15 Laplacian 0.6732475E+00 (-1/4)Del**2(Rho)) -0.1683119E+00 Diamond 0.2091863E+01 Metallicity 0.6848021E+01 Ellipticity 0.4309667E-01 Gb(Abramov) 0.3043084E+00 Vb(Abramov) -0.4403050E+00 Hb(Abramov) -0.1359966E+00 Ex_ueg -0.8486977E-01 Ec_ueg -0.1154205E-01 Delta_ex -0.7878610E-01 Delta_ec 0.1831083E-01 Delta_et -0.2595949E+00 Pxc 0.7353092E+01 Qxc -0.4302704E+01 3,-1 43 3 -1 -0.634397 1.140215 0.838642 Rho 0.1858759E+00 |GRAD(Rho)| 0.6735314E-15 GRAD(Rho)x 0.3337668E-15 GRAD(Rho)y -0.4326070E-15 GRAD(Rho)z -0.3938216E-15 Laplacian 0.5169703E+00 (-1/4)Del**2(Rho)) -0.1292426E+00 Diamond 0.1564862E+01 Metallicity 0.8069613E+01 Ellipticity 0.8302175E-01 Gb(Abramov) 0.2599847E+00 Vb(Abramov) -0.3907267E+00 Hb(Abramov) -0.1307421E+00 Ex_ueg -0.7834582E-01 Ec_ueg -0.1077843E-01 Delta_ex -0.6013396E-01 Delta_ec 0.1521263E-01 Delta_et -0.2164944E+00 Pxc 0.7268760E+01 Qxc -0.3952896E+01 3,-1 44 3 -1 0.232811 1.661863 -3.157040 Rho 0.2464827E+00 |GRAD(Rho)| 0.3976171E-15 GRAD(Rho)x 0.3314948E-16 GRAD(Rho)y -0.2082752E-15 GRAD(Rho)z -0.3370785E-15 Laplacian 0.8768571E+00 (-1/4)Del**2(Rho)) -0.2192143E+00 Diamond 0.3226781E+01 Metallicity 0.7614859E+01 Ellipticity 0.6860790E-02 Gb(Abramov) 0.4243571E+00 Vb(Abramov) -0.6295000E+00 Hb(Abramov) -0.2051428E+00 Ex_ueg -0.1141389E+00 Ec_ueg -0.1488840E-01 Delta_ex -0.1068091E+00 Delta_ec 0.1944154E-01 Delta_et -0.2705429E+00 Pxc 0.7666300E+01 Qxc -0.5493858E+01 3,-1 45 3 -1 0.300924 1.776390 -1.517534 Rho 0.5244105E-01 |GRAD(Rho)| 0.9662427E-16 GRAD(Rho)x -0.9772219E-17 GRAD(Rho)y 0.9391478E-17 GRAD(Rho)z -0.9566898E-16 Laplacian 0.2130939E+00 (-1/4)Del**2(Rho)) -0.5327348E-01 Diamond 0.1147523E+00 Metallicity 0.2375898E+01 Ellipticity 0.3230920E-01 Gb(Abramov) 0.5661104E-01 Vb(Abramov) -0.5994860E-01 Hb(Abramov) -0.3337563E-02 Ex_ueg -0.1449707E-01 Ec_ueg -0.2550244E-02 Delta_ex -0.1773211E-01 Delta_ec 0.6310777E-02 Delta_et -0.6736423E-01 Pxc 0.5684582E+01 Qxc -0.2809815E+01 3,-1 46 3 -1 2.414242 0.629890 1.874006 Rho 0.1310209E+00 |GRAD(Rho)| 0.3567585E-13 GRAD(Rho)x -0.1224875E-14 GRAD(Rho)y -0.2722316E-13 GRAD(Rho)z 0.2302532E-13 Laplacian 0.5458125E+00 (-1/4)Del**2(Rho)) -0.1364531E+00 Diamond 0.9369474E+00 Metallicity 0.4267143E+01 Ellipticity 0.1727919E-02 Gb(Abramov) 0.1880129E+00 Vb(Abramov) -0.2395727E+00 Hb(Abramov) -0.5155979E-01 Ex_ueg -0.4914799E-01 Ec_ueg -0.7239886E-02 Delta_ex -0.5667645E-01 Delta_ec 0.1424382E-01 Delta_et -0.1856663E+00 Pxc 0.6788503E+01 Qxc -0.3979020E+01 3,-1 47 3 -1 2.175892 2.509877 -1.200860 Rho 0.1390383E+00 |GRAD(Rho)| 0.2572303E-12 GRAD(Rho)x -0.1341592E-12 GRAD(Rho)y 0.1206603E-12 GRAD(Rho)z -0.1833298E-12 Laplacian 0.5353492E+00 (-1/4)Del**2(Rho)) -0.1338373E+00 Diamond 0.1004233E+01 Metallicity 0.4803230E+01 Ellipticity 0.4549346E-01 Gb(Abramov) 0.1963668E+00 Vb(Abramov) -0.2588962E+00 Hb(Abramov) -0.6252946E-01 Ex_ueg -0.5319829E-01 Ec_ueg -0.7745543E-02 Delta_ex -0.5658711E-01 Delta_ec 0.1411157E-01 Delta_et -0.1863528E+00 Pxc 0.6868245E+01 Qxc -0.4009979E+01 3,-1 48 3 -1 3.201669 1.361243 -0.920325 Rho 0.2464787E+00 |GRAD(Rho)| 0.2281291E-15 GRAD(Rho)x -0.1482646E-15 GRAD(Rho)y -0.1617630E-15 GRAD(Rho)z 0.6239584E-16 Laplacian 0.8750026E+00 (-1/4)Del**2(Rho)) -0.2187506E+00 Diamond 0.3221028E+01 Metallicity 0.7630790E+01 Ellipticity 0.8756744E-02 Gb(Abramov) 0.4240405E+00 Vb(Abramov) -0.6293303E+00 Hb(Abramov) -0.2052898E+00 Ex_ueg -0.1141364E+00 Ec_ueg -0.1488812E-01 Delta_ex -0.1065886E+00 Delta_ec 0.1941093E-01 Delta_et -0.2701638E+00 Pxc 0.7666277E+01 Qxc -0.5491162E+01 3,-1 49 3 -1 -3.065668 0.442018 -2.819858 Rho 0.2416882E+00 |GRAD(Rho)| 0.2933905E-14 GRAD(Rho)x 0.1308496E-14 GRAD(Rho)y 0.1496694E-14 GRAD(Rho)z 0.2157671E-14 Laplacian 0.9027128E+00 (-1/4)Del**2(Rho)) -0.2256782E+00 Diamond 0.3199327E+01 Metallicity 0.7158508E+01 Ellipticity 0.2559165E-01 Gb(Abramov) 0.4197053E+00 Vb(Abramov) -0.6137325E+00 Hb(Abramov) -0.1940271E+00 Ex_ueg -0.1111882E+00 Ec_ueg -0.1455589E-01 Delta_ex -0.1091586E+00 Delta_ec 0.1970851E-01 Delta_et -0.2722065E+00 Pxc 0.7638712E+01 Qxc -0.5538652E+01 3,-1 50 3 -1 -3.637978 0.650480 -1.449605 Rho 0.2467638E+00 |GRAD(Rho)| 0.3874634E-15 GRAD(Rho)x 0.3584372E-15 GRAD(Rho)y -0.4526544E-17 GRAD(Rho)z -0.1470720E-15 Laplacian 0.8668669E+00 (-1/4)Del**2(Rho)) -0.2167167E+00 Diamond 0.3189203E+01 Metallicity 0.7717259E+01 Ellipticity 0.1004192E-01 Gb(Abramov) 0.4232210E+00 Vb(Abramov) -0.6297253E+00 Hb(Abramov) -0.2065043E+00 Ex_ueg -0.1143125E+00 Ec_ueg -0.1490793E-01 Delta_ex -0.1055970E+00 Delta_ec 0.1916593E-01 Delta_et -0.2665022E+00 Pxc 0.7667899E+01 Qxc -0.5509622E+01 3,-1 51 3 -1 -1.662767 -3.421099 -1.092609 Rho 0.2316683E+00 |GRAD(Rho)| 0.1789740E-15 GRAD(Rho)x 0.1547699E-16 GRAD(Rho)y 0.6190794E-16 GRAD(Rho)z 0.1672111E-15 Laplacian 0.8367878E+00 (-1/4)Del**2(Rho)) -0.2091969E+00 Diamond 0.2840010E+01 Metallicity 0.7196292E+01 Ellipticity 0.1630843E-01 Gb(Abramov) 0.3903717E+00 Vb(Abramov) -0.5715464E+00 Hb(Abramov) -0.1811747E+00 Ex_ueg -0.1050849E+00 Ec_ueg -0.1386507E-01 Delta_ex -0.1001950E+00 Delta_ec 0.1871556E-01 Delta_et -0.2590455E+00 Pxc 0.7579115E+01 Qxc -0.5353564E+01 3,-1 52 3 -1 -0.841904 0.333824 0.219999 Rho 0.2046946E+00 |GRAD(Rho)| 0.2936701E-15 GRAD(Rho)x 0.2439139E-16 GRAD(Rho)y -0.1626287E-15 GRAD(Rho)z -0.2433086E-15 Laplacian 0.7348737E+00 (-1/4)Del**2(Rho)) -0.1837184E+00 Diamond 0.2377152E+01 Metallicity 0.6666702E+01 Ellipticity 0.2485470E-01 Gb(Abramov) 0.3266116E+00 Vb(Abramov) -0.4695048E+00 Hb(Abramov) -0.1428932E+00 Ex_ueg -0.8909641E-01 Ec_ueg -0.1203279E-01 Delta_ex -0.8672528E-01 Delta_ec 0.1970293E-01 Delta_et -0.2803107E+00 Pxc 0.7404466E+01 Qxc -0.4401643E+01 3,-1 53 3 -1 -0.174532 3.101239 -3.094148 Rho 0.2428525E+00 |GRAD(Rho)| 0.3971722E-15 GRAD(Rho)x -0.8689880E-16 GRAD(Rho)y 0.3838076E-15 GRAD(Rho)z -0.5372222E-16 Laplacian 0.8959068E+00 (-1/4)Del**2(Rho)) -0.2239767E+00 Diamond 0.3196666E+01 Metallicity 0.7270898E+01 Ellipticity 0.2129383E-01 Gb(Abramov) 0.4207365E+00 Vb(Abramov) -0.6174962E+00 Hb(Abramov) -0.1967598E+00 Ex_ueg -0.1119031E+00 Ec_ueg -0.1463652E-01 Delta_ex -0.1084880E+00 Delta_ec 0.1956021E-01 Delta_et -0.2703219E+00 Pxc 0.7645466E+01 Qxc -0.5546360E+01 3,-1 54 3 +1 1.011104 2.078300 -1.315419 Rho 0.3449384E-01 |GRAD(Rho)| 0.3765189E-16 GRAD(Rho)x 0.1443350E-16 GRAD(Rho)y 0.1765129E-16 GRAD(Rho)z -0.2996283E-16 Laplacian 0.1492633E+00 (-1/4)Del**2(Rho)) -0.3731583E-01 Diamond 0.3155558E-01 Metallicity 0.1687444E+01 Ellipticity -0.6293662E+01 Gb(Abramov) 0.3537194E-01 Vb(Abramov) -0.3342806E-01 Hb(Abramov) 0.1943883E-02 Ex_ueg -0.8292912E-02 Ec_ueg -0.1577650E-02 Delta_ex -0.1020568E-01 Delta_ec 0.2675893E-02 Delta_et -0.2550262E-01 Pxc 0.5256498E+01 Qxc -0.3813935E+01 3,+1 55 3 -1 1.608440 1.611910 -0.491632 Rho 0.6167285E-01 |GRAD(Rho)| 0.2654210E-11 GRAD(Rho)x -0.2489518E-11 GRAD(Rho)y -0.9180568E-12 GRAD(Rho)z -0.6557737E-13 Laplacian 0.2563114E+00 (-1/4)Del**2(Rho)) -0.6407785E-01 Diamond 0.1728834E+00 Metallicity 0.2588224E+01 Ellipticity 0.1549900E-01 Gb(Abramov) 0.7035987E-01 Vb(Abramov) -0.7664190E-01 Hb(Abramov) -0.6282023E-02 Ex_ueg -0.1799604E-01 Ec_ueg -0.3069598E-02 Delta_ex -0.2225319E-01 Delta_ec 0.7628468E-02 Delta_et -0.8489117E-01 Pxc 0.5862672E+01 Qxc -0.2917125E+01 3,-1 56 3 +1 1.204690 0.886336 0.830514 Rho 0.1367350E-01 |GRAD(Rho)| 0.5816865E-14 GRAD(Rho)x 0.3685381E-14 GRAD(Rho)y 0.4384129E-14 GRAD(Rho)z -0.1016515E-14 Laplacian 0.6204282E-01 (-1/4)Del**2(Rho)) -0.1551070E-01 Diamond 0.3231573E-02 Metallicity 0.8684029E+00 Ellipticity -0.1506611E+01 Gb(Abramov) 0.1258539E-01 Vb(Abramov) -0.9660082E-02 Hb(Abramov) 0.2925311E-02 Ex_ueg -0.2414857E-02 Ec_ueg -0.5373645E-03 Delta_ex -0.3219609E-02 Delta_ec 0.9169601E-03 Delta_et -0.7017924E-02 Pxc 0.4493890E+01 Qxc -0.3511177E+01 3,+1 57 3 -1 -0.878555 2.129079 -2.164162 Rho 0.1438869E+00 |GRAD(Rho)| 0.8039895E-16 GRAD(Rho)x -0.7226207E-16 GRAD(Rho)y -0.3161805E-16 GRAD(Rho)z 0.1557185E-16 Laplacian 0.5825544E+00 (-1/4)Del**2(Rho)) -0.1456386E+00 Diamond 0.1127236E+01 Metallicity 0.4673535E+01 Ellipticity 0.1091413E-01 Gb(Abramov) 0.2105336E+00 Vb(Abramov) -0.2754286E+00 Hb(Abramov) -0.6489498E-01 Ex_ueg -0.5568610E-01 Ec_ueg -0.8053344E-02 Delta_ex -0.6197064E-01 Delta_ec 0.1501308E-01 Delta_et -0.1988441E+00 Pxc 0.6914655E+01 Qxc -0.4127775E+01 3,-1 58 3 -1 1.314605 -0.185120 1.985945 Rho 0.6285484E-01 |GRAD(Rho)| 0.2948095E-16 GRAD(Rho)x -0.2290208E-16 GRAD(Rho)y -0.6308966E-17 GRAD(Rho)z -0.1745904E-16 Laplacian 0.2629506E+00 (-1/4)Del**2(Rho)) -0.6573766E-01 Diamond 0.1835573E+00 Metallicity 0.2603975E+01 Ellipticity 0.2979240E-01 Gb(Abramov) 0.7235498E-01 Vb(Abramov) -0.7897230E-01 Hb(Abramov) -0.6617319E-02 Ex_ueg -0.1845738E-01 Ec_ueg -0.3136881E-02 Delta_ex -0.2299024E-01 Delta_ec 0.7913307E-02 Delta_et -0.8852692E-01 Pxc 0.5883992E+01 Qxc -0.2905264E+01 3,-1 59 3 -1 2.237383 0.261326 3.350282 Rho 0.2352773E+00 |GRAD(Rho)| 0.5534176E-14 GRAD(Rho)x 0.1615082E-14 GRAD(Rho)y 0.5251604E-14 GRAD(Rho)z 0.6627728E-15 Laplacian 0.8195065E+00 (-1/4)Del**2(Rho)) -0.2048766E+00 Diamond 0.2870403E+01 Metallicity 0.7539819E+01 Ellipticity 0.1380498E-01 Gb(Abramov) 0.3940399E+00 Vb(Abramov) -0.5832031E+00 Hb(Abramov) -0.1891632E+00 Ex_ueg -0.1072734E+00 Ec_ueg -0.1411326E-01 Delta_ex -0.9872262E-01 Delta_ec 0.1860576E-01 Delta_et -0.2592379E+00 Pxc 0.7600891E+01 Qxc -0.5306026E+01 3,-1 60 3 -1 2.590989 1.655351 0.480183 Rho 0.1484447E+00 |GRAD(Rho)| 0.9378874E-16 GRAD(Rho)x 0.7186905E-16 GRAD(Rho)y -0.5571444E-16 GRAD(Rho)z -0.2295798E-16 Laplacian 0.6165283E+00 (-1/4)Del**2(Rho)) -0.1541321E+00 Diamond 0.1240978E+01 Metallicity 0.4651589E+01 Ellipticity 0.9840144E-02 Gb(Abramov) 0.2222479E+00 Vb(Abramov) -0.2903637E+00 Hb(Abramov) -0.6811581E-01 Ex_ueg -0.5805032E-01 Ec_ueg -0.8344026E-02 Delta_ex -0.6611201E-01 Delta_ec 0.1581177E-01 Delta_et -0.2104709E+00 Pxc 0.6957111E+01 Qxc -0.4181190E+01 3,-1 61 3 -1 3.339439 2.710897 -0.282072 Rho 0.2416639E+00 |GRAD(Rho)| 0.8251047E-14 GRAD(Rho)x 0.5846940E-14 GRAD(Rho)y -0.8091401E-15 GRAD(Rho)z 0.5765272E-14 Laplacian 0.8930145E+00 (-1/4)Del**2(Rho)) -0.2232536E+00 Diamond 0.3170849E+01 Metallicity 0.7235040E+01 Ellipticity 0.2474947E-01 Gb(Abramov) 0.4180439E+00 Vb(Abramov) -0.6128342E+00 Hb(Abramov) -0.1947903E+00 Ex_ueg -0.1111734E+00 Ec_ueg -0.1455421E-01 Delta_ex -0.1080161E+00 Delta_ec 0.1955647E-01 Delta_et -0.2703716E+00 Pxc 0.7638571E+01 Qxc -0.5523295E+01 3,-1 62 3 -1 -2.221852 1.212544 -1.859868 Rho 0.1407972E+00 |GRAD(Rho)| 0.3510056E-15 GRAD(Rho)x -0.1588627E-15 GRAD(Rho)y -0.3081438E-15 GRAD(Rho)z -0.5490891E-16 Laplacian 0.5674025E+00 (-1/4)Del**2(Rho)) -0.1418506E+00 Diamond 0.1070766E+01 Metallicity 0.4627843E+01 Ellipticity 0.5046809E-02 Gb(Abramov) 0.2039775E+00 Vb(Abramov) -0.2661044E+00 Hb(Abramov) -0.6212686E-01 Ex_ueg -0.5409749E-01 Ec_ueg -0.7857030E-02 Delta_ex -0.6005221E-01 Delta_ec 0.1472172E-01 Delta_et -0.1943994E+00 Pxc 0.6885233E+01 Qxc -0.4079158E+01 3,-1 63 3 -1 -0.076109 0.284093 0.915071 Rho 0.2086725E+00 |GRAD(Rho)| 0.2649152E-11 GRAD(Rho)x -0.1304349E-11 GRAD(Rho)y 0.1528440E-11 GRAD(Rho)z -0.1726428E-11 Laplacian 0.7745144E+00 (-1/4)Del**2(Rho)) -0.1936286E+00 Diamond 0.2583290E+01 Metallicity 0.6531692E+01 Ellipticity 0.2907149E-01 Gb(Abramov) 0.3398728E+00 Vb(Abramov) -0.4861170E+00 Hb(Abramov) -0.1462442E+00 Ex_ueg -0.9141246E-01 Ec_ueg -0.1230048E-01 Delta_ex -0.9196760E-01 Delta_ec 0.2088360E-01 Delta_et -0.2984951E+00 Pxc 0.7431618E+01 Qxc -0.4403820E+01 3,-1 64 3 -1 0.707043 -2.153012 2.753216 Rho 0.1494701E+00 |GRAD(Rho)| 0.8752418E-13 GRAD(Rho)x 0.3459960E-13 GRAD(Rho)y 0.7569097E-13 GRAD(Rho)z -0.2709662E-13 Laplacian 0.5654160E+00 (-1/4)Del**2(Rho)) -0.1413540E+00 Diamond 0.1146254E+01 Metallicity 0.5130609E+01 Ellipticity 0.4104726E-01 Gb(Abramov) 0.2151080E+00 Vb(Abramov) -0.2888620E+00 Hb(Abramov) -0.7375402E-01 Ex_ueg -0.5858559E-01 Ec_ueg -0.8409601E-02 Delta_ex -0.6072059E-01 Delta_ec 0.1445320E-01 Delta_et -0.1925229E+00 Pxc 0.6966512E+01 Qxc -0.4201188E+01 3,-1 65 3 +1 0.551906 -1.296671 2.190060 Rho 0.2749001E-01 |GRAD(Rho)| 0.4403344E-16 GRAD(Rho)x -0.2059067E-16 GRAD(Rho)y 0.3590530E-16 GRAD(Rho)z -0.1502590E-16 Laplacian 0.1150898E+00 (-1/4)Del**2(Rho)) -0.2877244E-01 Diamond 0.1518148E-01 Metallicity 0.1499229E+01 Ellipticity -0.2230180E+01 Gb(Abramov) 0.2637104E-01 Vb(Abramov) -0.2396964E-01 Hb(Abramov) 0.2401400E-02 Ex_ueg -0.6127524E-02 Ec_ueg -0.1214882E-02 Delta_ex -0.7153512E-02 Delta_ec 0.1615788E-02 Delta_et -0.1464970E-01 Pxc 0.5043721E+01 Qxc -0.4427258E+01 3,+1 66 3 -1 -0.762147 -2.546700 1.801771 Rho 0.1366254E+00 |GRAD(Rho)| 0.1531594E-15 GRAD(Rho)x 0.6999880E-16 GRAD(Rho)y 0.1579886E-16 GRAD(Rho)z -0.1353084E-15 Laplacian 0.5729613E+00 (-1/4)Del**2(Rho)) -0.1432403E+00 Diamond 0.1033325E+01 Metallicity 0.4358867E+01 Ellipticity 0.1142356E-01 Gb(Abramov) 0.1995545E+00 Vb(Abramov) -0.2558686E+00 Hb(Abramov) -0.5631416E-01 Ex_ueg -0.5197091E-01 Ec_ueg -0.7592925E-02 Delta_ex -0.6009127E-01 Delta_ec 0.1478207E-01 Delta_et -0.1939118E+00 Pxc 0.6844650E+01 Qxc -0.4065145E+01 3,-1 67 3 -1 -0.259257 -3.270004 3.036520 Rho 0.2311030E+00 |GRAD(Rho)| 0.5227262E-15 GRAD(Rho)x -0.6726077E-17 GRAD(Rho)y 0.5148876E-15 GRAD(Rho)z -0.8993457E-16 Laplacian 0.8326156E+00 (-1/4)Del**2(Rho)) -0.2081539E+00 Diamond 0.2820536E+01 Metallicity 0.7202964E+01 Ellipticity 0.1443233E-01 Gb(Abramov) 0.3886568E+00 Vb(Abramov) -0.5691597E+00 Hb(Abramov) -0.1805029E+00 Ex_ueg -0.1047432E+00 Ec_ueg -0.1382626E-01 Delta_ex -0.9964878E-01 Delta_ec 0.1866529E-01 Delta_et -0.2584467E+00 Pxc 0.7575672E+01 Qxc -0.5338720E+01 3,-1 68 3 -1 1.917039 -1.089627 2.681419 Rho 0.1224713E+00 |GRAD(Rho)| 0.1281174E-12 GRAD(Rho)x 0.1206663E-12 GRAD(Rho)y -0.1168746E-13 GRAD(Rho)z 0.4143804E-13 Laplacian 0.4691359E+00 (-1/4)Del**2(Rho)) -0.1172840E+00 Diamond 0.7508643E+00 Metallicity 0.4436481E+01 Ellipticity 0.4071258E-01 Gb(Abramov) 0.1649107E+00 Vb(Abramov) -0.2125374E+00 Hb(Abramov) -0.4762670E-01 Ex_ueg -0.4491910E-01 Ec_ueg -0.6705348E-02 Delta_ex -0.4803828E-01 Delta_ec 0.1263356E-01 Delta_et -0.1631800E+00 Pxc 0.6698996E+01 Qxc -0.3802435E+01 3,-1 69 3 -1 -1.320747 -2.611193 0.145716 Rho 0.1414614E+00 |GRAD(Rho)| 0.1492523E-15 GRAD(Rho)x 0.3110305E-17 GRAD(Rho)y 0.1991374E-16 GRAD(Rho)z -0.1478852E-15 Laplacian 0.5929711E+00 (-1/4)Del**2(Rho)) -0.1482428E+00 Diamond 0.1116020E+01 Metallicity 0.4463166E+01 Ellipticity 0.6791439E-02 Gb(Abramov) 0.2091005E+00 Vb(Abramov) -0.2699583E+00 Hb(Abramov) -0.6085777E-01 Ex_ueg -0.5443804E-01 Ec_ueg -0.7899183E-02 Delta_ex -0.6272963E-01 Delta_ec 0.1518784E-01 Delta_et -0.2003193E+00 Pxc 0.6891603E+01 Qxc -0.4130254E+01 3,-1 70 3 -1 3.221687 -0.447143 2.490650 Rho 0.2314384E+00 |GRAD(Rho)| 0.1082370E-12 GRAD(Rho)x 0.4398511E-13 GRAD(Rho)y -0.5250916E-13 GRAD(Rho)z -0.8380536E-13 Laplacian 0.8439360E+00 (-1/4)Del**2(Rho)) -0.2109840E+00 Diamond 0.2868812E+01 Metallicity 0.7123542E+01 Ellipticity 0.3024775E-01 Gb(Abramov) 0.3911482E+00 Vb(Abramov) -0.5713124E+00 Hb(Abramov) -0.1801642E+00 Ex_ueg -0.1049459E+00 Ec_ueg -0.1384928E-01 Delta_ex -0.1010693E+00 Delta_ec 0.1896032E-01 Delta_et -0.2627559E+00 Pxc 0.7577716E+01 Qxc -0.5330567E+01 3,-1 71 3 -1 -1.365049 2.350295 0.953255 Rho 0.3307999E+00 |GRAD(Rho)| 0.5168974E-15 GRAD(Rho)x 0.1899810E-16 GRAD(Rho)y 0.4379846E-15 GRAD(Rho)z 0.2738458E-15 Laplacian -0.1779517E+01 (-1/4)Del**2(Rho)) 0.4448791E+00 Diamond 0.6365471E+01 Metallicity -0.6127080E+01 Ellipticity 0.9977854E-02 Gb(Abramov) 0.1577155E+00 Vb(Abramov) -0.7603102E+00 Hb(Abramov) -0.6025947E+00 Ex_ueg -0.1689685E+00 Ec_ueg -0.2094248E-01 Delta_ex 0.1799007E+00 Delta_ec 0.6142899E-01 Delta_et -0.1480635E+01 Pxc 0.8068215E+01 Qxc 0.2928596E+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 64 37 36 66 67 68 44 45 39 53 57 49 48 55 60 47 61 31 35 33 51 69 40 41 50 62 58 46 59 70 63 52 42 43 71 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 30 1.900821 2.522213 1.729414 1.919659 1.731148 1.980432 1.733817 2.342953 1.922931 1.738963 1.931348 1.740810 1.733853 2.270231 1.914389 1.953961 1.740906 1.924450 1.727041 2.502988 1.730259 1.905749 1.945423 2.243066 1.733639 1.939859 2.239765 1.938794 1.725396 1.730922 1.542151 1.551995 1.567162 1.603093 0.981918 1.901458 2.523047 1.729482 1.920032 1.731202 1.981504 1.733900 2.344284 1.923562 1.738975 1.931696 1.740814 1.733933 2.271607 1.914716 1.954696 1.740916 1.925138 1.727103 2.503915 1.730291 1.905996 1.946229 2.244524 1.733741 1.940366 2.241350 1.939447 1.725473 1.730940 1.542314 1.552193 1.567241 1.604187 0.982357 23 29 21 23 22 23 21 27 23 21 25 20 21 27 23 23 21 23 21 29 21 23 23 26 21 23 27 27 21 20 21 19 21 21 18 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 Mo O W O O W O Mo W O Mo O O O O O P O O O O O O O O O O O O H 2.2551 -0.9426 2.4088 -0.7611 -0.7633 2.4243 -0.7657 2.2668 2.3516 -0.9681 2.2250 -0.6988 -0.9983 -0.9947 -1.0273 -0.6875 2.1790 -0.7019 -0.7614 -0.9874 -1.0080 -0.7780 -1.0345 -0.7079 -0.6906 -0.9761 -0.7795 -0.7032 -0.6886 0.3140 1.9616 1.9454 2.1111 1.9722 1.9668 2.1057 1.9703 1.9730 2.1221 1.9439 1.9941 1.9860 1.8940 1.8935 1.8894 1.8655 2.5489 1.9805 1.9710 1.9316 1.9410 1.9682 1.9345 1.9830 1.9824 1.9377 1.9674 1.9799 1.9811 0.5894 6.1154 4.9678 6.1068 4.7512 4.7606 6.0946 4.7581 6.1104 6.1258 4.9921 6.1124 4.6777 5.0675 5.0628 5.0996 4.7793 7.4551 4.6877 4.7531 5.0269 5.0328 4.7737 5.0666 4.6909 4.6733 5.0129 4.7762 4.6897 4.6739 0.0966 3.6679 0.0294 3.3468 0.0378 0.0359 3.3488 0.0373 3.6498 3.3741 0.0320 3.6685 0.0350 0.0367 0.0384 0.0383 0.0427 0.8171 0.0336 0.0372 0.0288 0.0343 0.0361 0.0334 0.0340 0.0349 0.0255 0.0358 0.0336 0.0336 0.0000 0.0000 0.0000 14.0265 0.0000 0.0000 14.0266 0.0000 0.0000 14.0265 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 Mo O W O O W O Mo W O Mo O O O O O P O O O O O O O O O O O O H 3.110648 -1.189639 2.435612 -0.802427 -0.815050 2.449658 -0.803059 3.113152 2.434079 -1.074873 3.117307 -0.977890 -1.079387 -1.023681 -1.000691 -0.518799 2.043107 -0.976366 -0.794608 -1.100913 -0.947703 -0.814028 -0.969024 -0.981423 -0.965119 -1.239788 -0.816505 -0.978223 -0.967464 0.133098 2.334992 -0.959639 1.931323 -0.685145 -0.700438 1.949701 -0.687360 2.332302 1.930493 -0.856637 2.336366 -0.741234 -0.903291 -0.829588 -0.780190 -0.643308 1.587631 -0.739515 -0.662859 -0.838458 -0.749925 -0.699049 -0.733555 -0.733682 -0.716488 -0.966888 -0.701450 -0.740207 -0.731661 0.397761 2.424389 -1.042007 2.062153 -0.706906 -0.699045 2.115924 -0.711909 2.404769 2.019516 -0.922611 2.487977 -0.770245 -0.923276 -0.891528 -0.859897 -0.645665 1.694249 -0.704444 -0.658433 -0.949227 -0.810581 -0.717252 -0.833131 -0.741788 -0.748422 -1.083460 -0.727627 -0.727979 -0.744738 0.411194 -4.44232324 1.48330023 4.63113173 6.58648590 -5.98679963 -25.53740861 -31.10295872 26.50268465 37.48517570 -20.51588502 -201.3122 225.5307 -65.0938 -202.5537 -6.0279 -249.4569 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 Apr05-2024 04:54:20 Nodes: 1 Procs: 1 0 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Apr05-2024 04:54:21 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr05-2024 04:54:22 Nodes: 1 Procs: 1 Apr05-2024 04:54:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr05-2024 04:54:23 Nodes: 1 Procs: 1 Apr05-2024 04:54:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr05-2024 04:54:26 Nodes: 1 Procs: 1 Apr05-2024 04:54:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr05-2024 04:54:27 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -9.16624222 -9.16676307 -9.16700150 -9.16711532 -9.16724656 -9.16737246 -9.16750668 -9.16760320 -9.16766212 -9.16770334 -9.16776267 -9.16775292 -9.16778037 -9.16776752 -9.16773588 -9.16770476 -9.16771024 -9.16775574 -9.16776761 -9.16777541 -9.16772372 -9.16773604 -9.16773345 -9.16770722 -9.16765371 -9.16766064 -9.16766317 -9.16763475 -9.16723811 -9.16735930 -9.16746443 -9.16734616 -9.16723396 -9.16732296 -9.16735075 -9.16731535 -9.16737345 GEOMETRY CONVERGED