From 479e8d6b611dabd0e321c349bc19f8f7884a21cd Mon Sep 17 00:00:00 2001 From: Oliver Date: Mon, 12 Oct 2026 10:41:06 +0100 Subject: [PATCH] regression files for xtb partial orbital occupancies --- XTB/basicXTB6.7.1/moocc/1509.out | 2329 ++++++++++++++++++++++++++++++ regressionfiles.yaml | 1 + 2 files changed, 2330 insertions(+) create mode 100644 XTB/basicXTB6.7.1/moocc/1509.out diff --git a/XTB/basicXTB6.7.1/moocc/1509.out b/XTB/basicXTB6.7.1/moocc/1509.out new file mode 100644 index 0000000..736e1bc --- /dev/null +++ b/XTB/basicXTB6.7.1/moocc/1509.out @@ -0,0 +1,2329 @@ + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.7.1 (edcfbbe) compiled by 'conda@afd1a870197c' on 2025-04-11 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for ddCOSMO and CPCM-X implicit solvation: + * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, + 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + for ONIOM refer to: + * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, + Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E + + for DIPRO refer to: + * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, + J. Chem. Phys., 2023, just accepted. + + for PTB refer to: + * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. + DOI: 10.1063/5.0137838 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2026/10/11 at 18:25:34.968 + ID Z sym. atoms + 1 1 H 1, 39, 40, 42, 46, 50, 58, 66, 67, 70, 71, 75, 76, 84, 86, + 90, 91, 97, 99, 121, 122, 125, 126, 129, 139, 146, 148, + 152, 153, 158, 176, 177, 183, 185, 194, 196, 199, 200, 225, + 227, 229, 230, 234, 241, 248, 254, 255, 258, 262, 263, 269, + 271, 287, 288, 306, 308, 320, 321, 326, 332, 339, 343, 345, + 347, 348, 352, 356, 367, 369, 372, 373, 399, 400, 406, 408, + 426, 427, 439, 441, 444, 445, 451, 453, 481, 482, 484, 485, + 494, 511, 512, 518, 520, 531, 533, 535, 536, 568, 570, 571, + 574, 581, 584, 588, 591, 592, 598, 600, 616, 617, 636, 638, + 650, 657, 660, 661, 663, 666, 675, 679, 689, 691, 694, 695, + 721, 722, 728, 730, 755, 757, 760, 763, 766, 769, 775, 778, + 782, 785-817 + 2 13 Al 2 + 3 8 O 3-6, 11, 13, 15, 17, 19, 21, 23, 25, 27, 29, 31, 33, 35-38, + 41, 44, 45, 48, 49, 51, 54, 55, 59, 62-65, 68, 69, 77-81, + 85, 87, 92-94, 98, 100, 102-106, 109-114, 117-120, 123, + 124, 130, 133, 134, 137, 138, 140, 141, 144, 145, 147, 150, + 151, 159, 162-166, 169-173, 178-180, 184, 186, 188-191, + 195, 197, 201-203, 206-210, 213, 214, 217-219, 222, 223, + 226, 232, 233, 235, 236, 239, 240, 242, 243, 246, 247, 249, + 250, 252, 253, 259, 264-266, 270, 272, 274-278, 281-285, + 289-291, 294-297, 299-303, 307, 309, 312, 315, 316, 318, + 319, 324, 325, 327, 328, 330, 331, 333, 334, 337, 338, 340, + 341, 344, 353, 357, 360-364, 368, 370, 374-376, 379-383, + 385-389, 392-396, 401-403, 407, 409, 412, 413, 416, 419, + 420, 423, 424, 428-432, 434-436, 440, 446-448, 452, 454, + 456-460, 463-467, 469, 472-474, 477-480, 483, 487, 488, + 491, 492, 495, 497-501, 504-508, 513-515, 519, 521, + 524-528, 532, 537-539, 542-546, 549, 550, 553, 554, 556, + 559, 560, 562, 563, 566, 567, 569, 572, 573, 575, 578, 579, + 582, 585, 587, 593-595, 599, 601, 603-607, 610-614, + 618-620, 623-627, 629-633, 637, 639, 642, 643, 646, 647, + 651, 654-656, 658, 659, 662, 664, 665, 669, 670, 673, 676, + 678, 682-686, 690, 692, 696-698, 701-705, 707-711, 714-718, + 723-725, 729, 731, 734, 735, 738, 739, 742, 743, 746, 747, + 750, 751, 754, 756, 758, 759, 761, 762, 764, 765, 770, 773, + 776, 779, 781, 784 + 4 14 Si 7-10, 12, 14, 16, 18, 20, 22, 24, 26, 28, 30, 32, 34, 43, + 47, 52, 53, 56, 57, 60, 61, 72-74, 82, 83, 88, 89, 95, 96, + 101, 107, 108, 115, 116, 127, 128, 131, 132, 135, 136, 142, + 143, 149, 154-157, 160, 161, 167, 168, 174, 175, 181, 182, + 187, 192, 193, 198, 204, 205, 211, 212, 215, 216, 220, 221, + 224, 228, 231, 237, 238, 244, 245, 251, 256, 257, 260, 261, + 267, 268, 273, 279, 280, 286, 292, 293, 298, 304, 305, 310, + 311, 313, 314, 317, 322, 323, 329, 335, 336, 342, 346, + 349-351, 354, 355, 358, 359, 365, 366, 371, 377, 378, 384, + 390, 391, 397, 398, 404, 405, 410, 411, 414, 415, 417, 418, + 421, 422, 425, 433, 437, 438, 442, 443, 449, 450, 455, 461, + 462, 468, 470, 471, 475, 476, 486, 489, 490, 493, 496, 502, + 503, 509, 510, 516, 517, 522, 523, 529, 530, 534, 540, 541, + 547, 548, 551, 552, 555, 557, 558, 561, 564, 565, 576, 577, + 580, 583, 586, 589, 590, 596, 597, 602, 608, 609, 615, 621, + 622, 628, 634, 635, 640, 641, 644, 645, 648, 649, 652, 653, + 667, 668, 671, 672, 674, 677, 680, 681, 687, 688, 693, 699, + 700, 706, 712, 713, 719, 720, 726, 727, 732, 733, 736, 737, + 740, 741, 744, 745, 748, 749, 752, 753, 767, 768, 771, 772, + 774, 777, 780, 783 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/oliver/Dev/digichem/digichem/data/binary/xtb/6.7.1/bin/xtb /home/oliver/ownCloud/Digichem Data Centre/Test/1509/xTB Single Point GFN2-xTB Gas Phase 04/Input/1509.xyz --input /home/oliver/ownCloud/Digichem Data Centre/Test/1509/xTB Single Point GFN2-xTB Gas Phase 04/Input/1509.input -P 8 --chrg 4 --gfn 2 --iterations 250 --etemp 300 --scc --molden + coordinate file : /home/oliver/ownCloud/Digichem Data Centre/Test/1509/xTB Single Point GFN2-xTB Gas Phase 04/Input/1509.xyz + omp threads : 8 + + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + + + ................................................... + : SETUP : + :.................................................: + : # basis functions 4225 : + : # atomic orbitals 3981 : + : # shells 1709 : + : # electrons 3564 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 1.0000000 : + : -> integral cutoff 0.2500000E+02 : + : -> integral neglect 0.1000000E-07 : + : -> SCF convergence 0.1000000E-05 Eh : + : -> wf. convergence 0.1000000E-03 e : + : Broyden damping 0.4000000 : + : net charge 4 : + : unpaired electrons 0 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -2204.4922987 -0.220449E+04 0.116E+01 0.01 0.0 T + 2 -2213.1195168 -0.862722E+01 0.746E+00 0.00 1.0 T + 3 -2195.6766224 0.174429E+02 0.457E+00 0.07 1.0 T + 4 -2112.8851554 0.827915E+02 0.584E+00 0.10 1.0 T + 5 -2084.7801511 0.281050E+02 0.690E+00 0.06 1.0 T + 6 -2211.0195581 -0.126239E+03 0.223E+00 0.28 1.0 T + 7 -2211.2839161 -0.264358E+00 0.206E+00 0.04 1.0 T + 8 -2212.7630447 -0.147913E+01 0.139E+00 0.26 1.0 T + 9 -2211.2192988 0.154375E+01 0.181E+00 0.01 1.0 T + 10 -2213.0858282 -0.186653E+01 0.124E+00 0.17 1.0 T + 11 -2213.2583583 -0.172530E+00 0.112E+00 0.03 1.0 T + 12 -2213.3950440 -0.136686E+00 0.116E+00 0.07 1.0 T + 13 -2213.3992740 -0.422994E-02 0.942E-01 0.02 1.0 T + 14 -2212.7345715 0.664702E+00 0.119E+00 0.22 1.0 T + 15 -2213.3823040 -0.647732E+00 0.106E+00 0.08 1.0 T + 16 -2213.6378593 -0.255555E+00 0.769E-01 0.02 1.0 T + 17 -2213.6819211 -0.440617E-01 0.793E-01 0.01 1.0 T + 18 -2213.5803304 0.101591E+00 0.872E-01 0.07 1.0 T + 19 -2213.3039376 0.276393E+00 0.949E-01 0.17 1.0 T + 20 -2213.5948496 -0.290912E+00 0.839E-01 0.00 1.0 T + 21 -2213.8885117 -0.293662E+00 0.613E-01 0.02 1.0 T + 22 -2213.6676740 0.220838E+00 0.686E-01 0.02 1.0 T + 23 -2213.8998185 -0.232144E+00 0.682E-01 0.01 1.0 T + 24 -2213.9582010 -0.583825E-01 0.645E-01 0.00 1.0 T + 25 -2214.0083134 -0.501124E-01 0.551E-01 0.00 1.0 T + 26 -2214.0743218 -0.660084E-01 0.528E-01 0.01 1.0 T + 27 -2213.9829569 0.913649E-01 0.594E-01 0.03 1.0 T + 28 -2213.7746245 0.208332E+00 0.668E-01 0.04 1.0 T + 29 -2214.0455130 -0.270888E+00 0.547E-01 0.00 1.0 T + 30 -2214.0864734 -0.409605E-01 0.489E-01 0.01 1.0 T + 31 -2213.9570111 0.129462E+00 0.557E-01 0.02 1.0 T + 32 -2213.6061264 0.350885E+00 0.975E-01 0.03 1.0 T + 33 -2214.0626939 -0.456567E+00 0.518E-01 0.00 1.0 T + 34 -2213.7210105 0.341683E+00 0.912E-01 0.06 1.0 T + 35 -2213.4929013 0.228109E+00 0.995E-01 0.02 1.0 T + 36 -2213.5736699 -0.807686E-01 0.957E-01 0.08 1.0 T + 37 -2213.4633611 0.110309E+00 0.100E+00 0.01 1.0 T + 38 -2213.4126832 0.506779E-01 0.104E+00 0.09 1.0 T + 39 -2213.2019759 0.210707E+00 0.108E+00 0.08 1.0 T + 40 -2213.5527953 -0.350819E+00 0.941E-01 0.01 1.0 T + 41 -2213.3201879 0.232607E+00 0.925E-01 0.04 1.0 T + 42 -2213.4978551 -0.177667E+00 0.870E-01 0.01 1.0 T + 43 -2213.2204507 0.277404E+00 0.953E-01 0.08 1.0 T + 44 -2213.6593906 -0.438940E+00 0.713E-01 0.02 1.0 T + 45 -2213.9500074 -0.290617E+00 0.494E-01 0.01 1.0 T + 46 -2213.5824513 0.367556E+00 0.732E-01 0.02 1.0 T + 47 -2213.9046058 -0.322155E+00 0.560E-01 0.00 1.0 T + 48 -2213.7928189 0.111787E+00 0.625E-01 0.00 1.0 T + 49 -2213.9905437 -0.197725E+00 0.497E-01 0.03 1.0 T + 50 -2214.1058337 -0.115290E+00 0.382E-01 0.00 1.0 T + 51 -2214.0912527 0.145810E-01 0.385E-01 0.01 1.0 T + 52 -2214.1153179 -0.240652E-01 0.368E-01 0.00 1.0 T + 53 -2214.0565027 0.588152E-01 0.439E-01 0.01 1.0 T + 54 -2214.0508105 0.569221E-02 0.432E-01 0.01 1.0 T + 55 -2214.0511225 -0.312037E-03 0.432E-01 0.01 1.0 T + 56 -2214.0572793 -0.615680E-02 0.424E-01 0.02 1.0 T + 57 -2214.0334829 0.237964E-01 0.447E-01 0.02 1.0 T + 58 -2214.1326094 -0.991265E-01 0.339E-01 0.00 1.0 T + 59 -2214.1625480 -0.299385E-01 0.284E-01 0.00 1.0 T + 60 -2214.1701819 -0.763393E-02 0.254E-01 0.00 1.0 T + 61 -2214.1717251 -0.154322E-02 0.243E-01 0.00 1.0 T + 62 -2214.1689756 0.274947E-02 0.234E-01 0.00 1.0 T + 63 -2214.1728705 -0.389491E-02 0.223E-01 0.00 1.0 T + 64 -2214.1792151 -0.634453E-02 0.195E-01 0.00 1.0 T + 65 -2214.1866261 -0.741104E-02 0.176E-01 0.01 1.0 T + 66 -2214.1903582 -0.373211E-02 0.167E-01 0.01 1.0 T + 67 -2214.1876699 0.268828E-02 0.171E-01 0.00 1.0 T + 68 -2214.1966610 -0.899109E-02 0.150E-01 0.00 1.0 T + 69 -2214.2017715 -0.511050E-02 0.133E-01 0.01 1.0 T + 70 -2214.1980773 0.369428E-02 0.148E-01 0.00 1.0 T + 71 -2214.2028451 -0.476789E-02 0.120E-01 0.00 1.0 T + 72 -2214.2053131 -0.246792E-02 0.109E-01 0.00 1.0 T + 73 -2214.2056402 -0.327097E-03 0.106E-01 0.00 1.0 T + 74 -2214.2053674 0.272735E-03 0.101E-01 0.00 1.0 T + 75 -2214.2012184 0.414906E-02 0.115E-01 0.00 1.0 T + 76 -2214.1994040 0.181436E-02 0.122E-01 0.01 1.0 T + 77 -2214.2064277 -0.702365E-02 0.965E-02 0.00 1.0 T + 78 -2214.2080063 -0.157863E-02 0.847E-02 0.00 1.0 T + 79 -2214.2089416 -0.935327E-03 0.785E-02 0.01 1.0 T + 80 -2214.2107437 -0.180205E-02 0.681E-02 0.00 1.0 T + 81 -2214.2107477 -0.407613E-05 0.667E-02 0.00 1.0 T + 82 -2214.2115642 -0.816511E-03 0.583E-02 0.00 1.0 T + 83 -2214.2117250 -0.160749E-03 0.523E-02 0.00 1.0 T + 84 -2214.2129466 -0.122156E-02 0.331E-02 0.00 1.0 T + 85 -2214.2131198 -0.173236E-03 0.282E-02 0.00 1.0 T + 86 -2214.2132278 -0.107977E-03 0.252E-02 0.00 1.0 T + 87 -2214.2131222 0.105550E-03 0.269E-02 0.00 1.0 T + 88 -2214.2131598 -0.375899E-04 0.256E-02 0.00 1.0 T + 89 -2214.2134678 -0.308010E-03 0.188E-02 0.00 1.0 T + 90 -2214.2136484 -0.180567E-03 0.155E-02 0.00 1.0 T + 91 -2214.2136988 -0.504018E-04 0.128E-02 0.00 1.0 T + 92 -2214.2137294 -0.306265E-04 0.111E-02 0.00 1.0 T + 93 -2214.2137720 -0.425936E-04 0.944E-03 0.00 1.0 T + 94 -2214.2137875 -0.154635E-04 0.743E-03 0.00 1.0 T + 95 -2214.2138050 -0.174997E-04 0.664E-03 0.00 1.0 T + 96 -2214.2138268 -0.218781E-04 0.441E-03 0.00 1.0 T + 97 -2214.2138275 -0.643439E-06 0.419E-03 0.00 1.0 T + 98 -2214.2138321 -0.458967E-05 0.375E-03 0.00 1.0 T + 99 -2214.2138343 -0.225308E-05 0.325E-03 0.00 1.1 T + 100 -2214.2138402 -0.591625E-05 0.231E-03 0.00 1.5 T + 101 -2214.2138411 -0.844804E-06 0.183E-03 0.00 1.9 T + 102 -2214.2138425 -0.141968E-05 0.135E-03 0.00 2.6 T + 103 -2214.2138433 -0.774780E-06 0.824E-04 0.00 4.2 T + 104 -2214.2138434 -0.140225E-06 0.668E-04 0.00 5.2 T + + *** convergence criteria satisfied after 104 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -1.0005694 -27.2269 + ... ... ... ... + 1776 1.8302 -0.5386568 -14.6576 + 1777 1.8271 -0.5386383 -14.6571 + 1778 1.8201 -0.5385970 -14.6560 + 1779 1.8170 -0.5385788 -14.6555 + 1780 1.8118 -0.5385496 -14.6547 + 1781 1.7268 -0.5381497 -14.6438 + 1782 1.7153 -0.5381043 -14.6426 (HOMO) + 1783 1.7066 -0.5380708 -14.6417 (LUMO) + 1784 1.6966 -0.5380333 -14.6406 + 1785 -0.3288133 -8.9475 + 1786 -0.3258464 -8.8667 + 1787 -0.3225124 -8.7760 + ... ... ... + 3981 1.4265509 38.8184 + ------------------------------------------------------------- + HL-Gap 0.0000334 Eh 0.0009 eV + Fermi-level -0.5363981 Eh -14.5961 eV + + SCC (total) 0 d, 0 h, 4 min, 39.257 sec + SCC setup ... 0 min, 0.016 sec ( 0.006%) + Dispersion ... 0 min, 0.065 sec ( 0.023%) + classical contributions ... 0 min, 0.004 sec ( 0.001%) + integral evaluation ... 0 min, 0.602 sec ( 0.216%) + iterations ... 4 min, 35.987 sec ( 98.829%) + molecular gradient ... 0 min, 2.399 sec ( 0.859%) + printout ... 0 min, 0.185 sec ( 0.066%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -2199.663089593294 Eh :: + :: gradient norm 0.674332417867 Eh/a0 :: + :: HOMO-LUMO gap 0.000909794788 eV :: + ::.................................................:: + :: SCC energy -2214.022656940573 Eh :: + :: -> isotropic ES 8.894511207884 Eh :: + :: -> anisotropic ES -2.838816608710 Eh :: + :: -> anisotropic XC -0.625320895090 Eh :: + :: -> dispersion -2.175154734205 Eh :: + :: repulsion energy 14.359567347279 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 4.000000000659 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + ------------------------------------------------- + | Property Printout | + ------------------------------------------------- + + * Orbital Energies and Occupations + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -1.0005694 -27.2269 + ... ... ... ... + 1770 1.8912 -0.5391111 -14.6700 + 1771 1.8857 -0.5390615 -14.6686 + 1772 1.8622 -0.5388720 -14.6635 + 1773 1.8456 -0.5387555 -14.6603 + 1774 1.8437 -0.5387425 -14.6599 + 1775 1.8388 -0.5387105 -14.6591 + 1776 1.8302 -0.5386568 -14.6576 + 1777 1.8271 -0.5386383 -14.6571 + 1778 1.8201 -0.5385970 -14.6560 + 1779 1.8170 -0.5385788 -14.6555 + 1780 1.8118 -0.5385496 -14.6547 + 1781 1.7268 -0.5381497 -14.6438 + 1782 1.7153 -0.5381043 -14.6426 (HOMO) + 1783 1.7066 -0.5380708 -14.6417 (LUMO) + 1784 1.6966 -0.5380333 -14.6406 + 1785 -0.3288133 -8.9475 + 1786 -0.3258464 -8.8667 + 1787 -0.3225124 -8.7760 + 1788 -0.3224645 -8.7747 + 1789 -0.3221799 -8.7670 + 1790 -0.3221303 -8.7656 + 1791 -0.3220621 -8.7638 + 1792 -0.3218199 -8.7572 + 1793 -0.3205169 -8.7217 + ... ... ... + 3981 1.4265509 38.8184 + ------------------------------------------------------------- + HL-Gap 0.0000334 Eh 0.0009 eV + Fermi-level -0.5363981 Eh -14.5961 eV + + # Z covCN q C6AA α(0) + 1 1 H 0.837 0.419 0.448 1.049 + 2 13 Al 3.616 0.648 87.463 19.057 + 3 8 O 2.296 -0.423 21.241 6.225 + 4 8 O 1.504 -0.502 23.060 6.476 + 5 8 O 1.504 -0.508 23.201 6.496 + 6 8 O 1.504 -0.492 22.841 6.445 + 7 14 Si 3.678 0.862 88.971 18.072 + 8 14 Si 3.631 0.853 89.523 18.151 + 9 14 Si 3.505 0.842 92.255 18.576 + 10 14 Si 3.576 0.827 90.810 18.325 + 11 8 O 1.541 -0.442 21.763 6.293 + 12 14 Si 3.474 0.852 93.227 18.746 + 13 8 O 1.541 -0.451 21.946 6.320 + 14 14 Si 3.608 0.844 89.993 18.214 + 15 8 O 1.541 -0.442 21.772 6.295 + 16 14 Si 3.640 0.854 89.426 18.136 + 17 8 O 1.541 -0.431 21.535 6.260 + 18 14 Si 3.494 0.838 92.736 18.649 + 19 8 O 1.540 -0.502 23.027 6.473 + 20 14 Si 3.458 0.846 94.146 18.884 + 21 8 O 1.541 -0.482 22.586 6.411 + 22 14 Si 3.462 0.850 93.871 18.845 + 23 8 O 1.540 -0.429 21.512 6.257 + 24 14 Si 3.567 0.846 90.558 18.309 + 25 8 O 1.540 -0.457 22.064 6.337 + 26 14 Si 3.458 0.812 94.909 18.959 + 27 8 O 1.541 -0.421 21.342 6.232 + 28 14 Si 3.527 0.840 91.623 18.472 + 29 8 O 1.541 -0.419 21.305 6.227 + 30 14 Si 3.466 0.703 97.111 19.156 + 31 8 O 1.541 -0.431 21.532 6.260 + 32 14 Si 3.585 0.841 90.365 18.271 + 33 8 O 1.540 -0.434 21.601 6.270 + 34 14 Si 3.498 0.820 92.977 18.663 + 35 8 O 1.540 -0.463 22.191 6.355 + 36 8 O 1.541 -0.457 22.062 6.336 + 37 8 O 1.540 -0.469 22.326 6.374 + 38 8 O 1.540 -0.482 22.592 6.412 + 39 1 H 0.844 -0.011 3.279 2.838 + 40 1 H 0.809 -0.052 4.212 3.223 + 41 8 O 1.540 -0.386 20.665 6.133 + 42 1 H 0.844 -0.037 3.819 3.063 + 43 14 Si 3.463 0.624 99.167 19.365 + 44 8 O 1.540 -0.435 21.622 6.273 + 45 8 O 1.540 -0.401 20.949 6.174 + 46 1 H 0.835 -0.009 3.249 2.826 + 47 14 Si 3.578 0.807 91.237 18.366 + 48 8 O 1.540 -0.381 20.569 6.118 + 49 8 O 1.541 -0.399 20.910 6.169 + 50 1 H 0.839 -0.016 3.384 2.884 + 51 8 O 1.540 -0.428 21.482 6.253 + 52 14 Si 3.525 0.609 97.027 19.012 + 53 14 Si 3.443 0.677 98.969 19.409 + 54 8 O 1.541 -0.399 20.911 6.169 + 55 8 O 1.540 -0.390 20.742 6.144 + 56 14 Si 3.578 0.795 91.498 18.392 + 57 14 Si 3.417 0.615 102.383 19.844 + 58 1 H 0.851 -0.006 3.187 2.797 + 59 8 O 1.540 -0.419 21.296 6.225 + 60 14 Si 3.578 0.806 91.249 18.367 + 61 14 Si 3.443 0.684 98.812 19.394 + 62 8 O 1.541 -0.398 20.886 6.165 + 63 8 O 1.540 -0.404 21.009 6.183 + 64 8 O 1.540 -0.436 21.636 6.275 + 65 8 O 1.540 -0.407 21.061 6.191 + 66 1 H 0.835 -0.004 3.163 2.789 + 67 1 H 0.844 -0.019 3.450 2.912 + 68 8 O 1.540 -0.426 21.450 6.248 + 69 8 O 1.540 -0.398 20.887 6.165 + 70 1 H 0.835 -0.008 3.240 2.822 + 71 1 H 0.844 -0.008 3.236 2.820 + 72 14 Si 3.509 0.714 95.032 18.845 + 73 14 Si 3.571 0.679 94.259 18.675 + 74 14 Si 3.414 0.615 102.653 19.885 + 75 1 H 0.809 -0.066 4.581 3.361 + 76 1 H 0.851 -0.021 3.480 2.923 + 77 8 O 1.540 -0.413 21.184 6.209 + 78 8 O 1.540 -0.412 21.164 6.206 + 79 8 O 1.540 -0.431 21.537 6.260 + 80 8 O 1.540 -0.439 21.694 6.283 + 81 8 O 1.540 -0.449 21.898 6.313 + 82 14 Si 3.531 0.702 94.654 18.769 + 83 14 Si 3.464 0.786 95.198 18.969 + 84 1 H 0.867 -0.018 3.404 2.889 + 85 8 O 1.541 -0.426 21.432 6.245 + 86 1 H 0.832 -0.028 3.631 2.988 + 87 8 O 1.540 -0.430 21.514 6.257 + 88 14 Si 3.578 0.827 90.779 18.320 + 89 14 Si 3.438 0.703 98.682 19.400 + 90 1 H 0.809 -0.069 4.673 3.395 + 91 1 H 0.851 -0.001 3.108 2.763 + 92 8 O 1.540 -0.416 21.234 6.216 + 93 8 O 1.540 -0.420 21.318 6.229 + 94 8 O 1.540 -0.443 21.780 6.296 + 95 14 Si 3.578 0.849 90.311 18.273 + 96 14 Si 3.464 0.810 94.652 18.915 + 97 1 H 0.867 -0.030 3.650 2.992 + 98 8 O 1.541 -0.432 21.564 6.264 + 99 1 H 0.832 -0.016 3.382 2.884 + 100 8 O 1.540 -0.445 21.815 6.301 + 101 14 Si 3.440 0.697 98.701 19.394 + 102 8 O 1.540 -0.474 22.414 6.387 + 103 8 O 1.541 -0.413 21.187 6.209 + 104 8 O 1.540 -0.428 21.477 6.252 + 105 8 O 1.540 -0.436 21.650 6.277 + 106 8 O 1.540 -0.428 21.487 6.253 + 107 14 Si 3.531 0.689 94.970 18.800 + 108 14 Si 3.464 0.782 95.298 18.979 + 109 8 O 1.540 -0.457 22.064 6.337 + 110 8 O 1.541 -0.420 21.315 6.228 + 111 8 O 1.540 -0.406 21.049 6.189 + 112 8 O 1.540 -0.434 21.594 6.269 + 113 8 O 1.540 -0.417 21.272 6.222 + 114 8 O 1.540 -0.481 22.579 6.410 + 115 14 Si 3.513 0.798 92.973 18.633 + 116 14 Si 3.492 0.616 98.026 19.178 + 117 8 O 1.541 -0.425 21.422 6.244 + 118 8 O 1.540 -0.443 21.794 6.298 + 119 8 O 1.540 -0.435 21.629 6.274 + 120 8 O 1.540 -0.406 21.053 6.190 + 121 1 H 0.835 -0.005 3.178 2.795 + 122 1 H 0.844 -0.019 3.445 2.909 + 123 8 O 1.540 -0.425 21.428 6.245 + 124 8 O 1.540 -0.398 20.883 6.165 + 125 1 H 0.835 -0.007 3.215 2.812 + 126 1 H 0.844 -0.007 3.217 2.811 + 127 14 Si 3.578 0.795 91.493 18.392 + 128 14 Si 3.417 0.615 102.383 19.844 + 129 1 H 0.851 -0.004 3.161 2.786 + 130 8 O 1.540 -0.418 21.290 6.224 + 131 14 Si 3.578 0.806 91.259 18.368 + 132 14 Si 3.443 0.684 98.814 19.394 + 133 8 O 1.541 -0.398 20.885 6.165 + 134 8 O 1.540 -0.404 21.006 6.183 + 135 14 Si 3.578 0.807 91.236 18.366 + 136 14 Si 3.443 0.701 98.404 19.354 + 137 8 O 1.540 -0.381 20.569 6.118 + 138 8 O 1.541 -0.404 21.010 6.184 + 139 1 H 0.839 -0.017 3.407 2.894 + 140 8 O 1.540 -0.428 21.480 6.252 + 141 8 O 1.540 -0.418 21.274 6.222 + 142 14 Si 3.525 0.609 97.028 19.012 + 143 14 Si 3.443 0.677 98.970 19.409 + 144 8 O 1.541 -0.399 20.911 6.169 + 145 8 O 1.540 -0.390 20.741 6.144 + 146 1 H 0.809 -0.052 4.206 3.220 + 147 8 O 1.540 -0.386 20.665 6.133 + 148 1 H 0.844 -0.037 3.817 3.062 + 149 14 Si 3.463 0.624 99.175 19.366 + 150 8 O 1.540 -0.435 21.626 6.273 + 151 8 O 1.540 -0.405 21.033 6.187 + 152 1 H 0.835 -0.007 3.214 2.811 + 153 1 H 0.844 -0.006 3.202 2.805 + 154 14 Si 3.509 0.714 95.025 18.844 + 155 14 Si 3.509 0.714 95.032 18.845 + 156 14 Si 3.513 0.797 92.990 18.635 + 157 14 Si 3.422 0.675 100.478 19.637 + 158 1 H 0.840 -0.045 4.012 3.140 + 159 8 O 1.540 -0.465 22.232 6.361 + 160 14 Si 3.571 0.679 94.261 18.675 + 161 14 Si 3.440 0.697 98.703 19.394 + 162 8 O 1.540 -0.473 22.405 6.385 + 163 8 O 1.541 -0.413 21.188 6.210 + 164 8 O 1.540 -0.428 21.476 6.252 + 165 8 O 1.540 -0.435 21.621 6.273 + 166 8 O 1.540 -0.428 21.485 6.253 + 167 14 Si 3.531 0.689 94.970 18.800 + 168 14 Si 3.464 0.782 95.293 18.979 + 169 8 O 1.540 -0.459 22.120 6.345 + 170 8 O 1.541 -0.419 21.307 6.227 + 171 8 O 1.540 -0.408 21.076 6.193 + 172 8 O 1.540 -0.434 21.603 6.270 + 173 8 O 1.540 -0.417 21.273 6.222 + 174 14 Si 3.578 0.827 90.782 18.320 + 175 14 Si 3.438 0.704 98.672 19.399 + 176 1 H 0.809 -0.069 4.662 3.391 + 177 1 H 0.851 -0.002 3.124 2.770 + 178 8 O 1.540 -0.416 21.235 6.216 + 179 8 O 1.540 -0.420 21.318 6.229 + 180 8 O 1.540 -0.443 21.784 6.296 + 181 14 Si 3.578 0.849 90.302 18.272 + 182 14 Si 3.464 0.809 94.653 18.915 + 183 1 H 0.867 -0.030 3.651 2.993 + 184 8 O 1.541 -0.432 21.564 6.265 + 185 1 H 0.832 -0.015 3.379 2.883 + 186 8 O 1.540 -0.444 21.812 6.300 + 187 14 Si 3.578 0.851 90.267 18.268 + 188 8 O 1.540 -0.462 22.184 6.354 + 189 8 O 1.540 -0.427 21.458 6.249 + 190 8 O 1.540 -0.448 21.879 6.310 + 191 8 O 1.540 -0.462 22.176 6.353 + 192 14 Si 3.531 0.702 94.652 18.769 + 193 14 Si 3.464 0.786 95.198 18.969 + 194 1 H 0.867 -0.018 3.405 2.890 + 195 8 O 1.541 -0.426 21.434 6.245 + 196 1 H 0.832 -0.028 3.630 2.988 + 197 8 O 1.540 -0.430 21.513 6.257 + 198 14 Si 3.414 0.615 102.653 19.885 + 199 1 H 0.809 -0.066 4.580 3.361 + 200 1 H 0.851 -0.021 3.479 2.923 + 201 8 O 1.540 -0.413 21.187 6.209 + 202 8 O 1.540 -0.412 21.166 6.206 + 203 8 O 1.540 -0.431 21.537 6.261 + 204 14 Si 3.578 0.841 90.482 18.290 + 205 14 Si 3.464 0.818 94.461 18.896 + 206 8 O 1.540 -0.472 22.391 6.383 + 207 8 O 1.541 -0.427 21.460 6.249 + 208 8 O 1.540 -0.433 21.588 6.268 + 209 8 O 1.540 -0.443 21.775 6.295 + 210 8 O 1.540 -0.451 21.951 6.320 + 211 14 Si 3.513 0.806 92.792 18.615 + 212 14 Si 3.471 0.847 93.490 18.781 + 213 8 O 1.541 -0.467 22.271 6.366 + 214 8 O 1.540 -0.474 22.415 6.387 + 215 14 Si 3.513 0.822 92.444 18.580 + 216 14 Si 3.471 0.849 93.458 18.778 + 217 8 O 1.541 -0.465 22.233 6.361 + 218 8 O 1.540 -0.479 22.537 6.404 + 219 8 O 1.541 -0.467 22.287 6.369 + 220 14 Si 3.513 0.798 92.973 18.633 + 221 14 Si 3.492 0.616 98.026 19.178 + 222 8 O 1.541 -0.425 21.422 6.244 + 223 8 O 1.540 -0.443 21.794 6.298 + 224 14 Si 3.463 0.620 99.264 19.375 + 225 1 H 0.809 -0.048 4.112 3.184 + 226 8 O 1.540 -0.382 20.580 6.120 + 227 1 H 0.844 -0.026 3.582 2.966 + 228 14 Si 3.463 0.624 99.175 19.366 + 229 1 H 0.832 -0.003 3.139 2.779 + 230 1 H 0.844 -0.013 3.317 2.855 + 231 14 Si 3.419 0.618 102.141 19.812 + 232 8 O 1.540 -0.384 20.613 6.125 + 233 8 O 1.541 -0.406 21.037 6.187 + 234 1 H 0.839 -0.012 3.301 2.849 + 235 8 O 1.540 -0.418 21.274 6.222 + 236 8 O 1.540 -0.410 21.125 6.200 + 237 14 Si 3.525 0.605 97.109 19.020 + 238 14 Si 3.443 0.685 98.783 19.391 + 239 8 O 1.540 -0.381 20.557 6.116 + 240 8 O 1.541 -0.405 21.019 6.185 + 241 1 H 0.839 -0.013 3.336 2.863 + 242 8 O 1.540 -0.418 21.285 6.224 + 243 8 O 1.540 -0.389 20.723 6.141 + 244 14 Si 3.578 0.805 91.286 18.371 + 245 14 Si 3.443 0.700 98.430 19.356 + 246 8 O 1.540 -0.384 20.615 6.125 + 247 8 O 1.541 -0.405 21.018 6.185 + 248 1 H 0.839 -0.019 3.439 2.908 + 249 8 O 1.540 -0.428 21.488 6.253 + 250 8 O 1.540 -0.420 21.318 6.229 + 251 14 Si 3.463 0.623 99.195 19.368 + 252 8 O 1.540 -0.429 21.502 6.255 + 253 8 O 1.540 -0.403 20.991 6.181 + 254 1 H 0.835 -0.013 3.334 2.863 + 255 1 H 0.844 -0.008 3.235 2.819 + 256 14 Si 3.513 0.796 93.029 18.639 + 257 14 Si 3.422 0.674 100.493 19.638 + 258 1 H 0.840 -0.044 3.991 3.132 + 259 8 O 1.540 -0.467 22.285 6.368 + 260 14 Si 3.578 0.822 90.893 18.332 + 261 14 Si 3.438 0.697 98.823 19.414 + 262 1 H 0.809 -0.066 4.570 3.357 + 263 1 H 0.851 -0.005 3.166 2.788 + 264 8 O 1.540 -0.411 21.151 6.204 + 265 8 O 1.540 -0.417 21.261 6.220 + 266 8 O 1.540 -0.433 21.572 6.266 + 267 14 Si 3.578 0.839 90.514 18.293 + 268 14 Si 3.464 0.789 95.124 18.962 + 269 1 H 0.867 -0.029 3.640 2.988 + 270 8 O 1.541 -0.419 21.312 6.228 + 271 1 H 0.832 -0.011 3.285 2.842 + 272 8 O 1.540 -0.432 21.556 6.263 + 273 14 Si 3.440 0.709 98.414 19.366 + 274 8 O 1.540 -0.465 22.242 6.362 + 275 8 O 1.541 -0.413 21.190 6.210 + 276 8 O 1.540 -0.422 21.372 6.236 + 277 8 O 1.540 -0.438 21.687 6.282 + 278 8 O 1.540 -0.436 21.641 6.276 + 279 14 Si 3.531 0.698 94.741 18.778 + 280 14 Si 3.464 0.797 94.952 18.945 + 281 8 O 1.540 -0.453 21.984 6.325 + 282 8 O 1.541 -0.419 21.298 6.226 + 283 8 O 1.540 -0.408 21.087 6.195 + 284 8 O 1.540 -0.436 21.646 6.276 + 285 8 O 1.540 -0.427 21.467 6.250 + 286 14 Si 3.414 0.614 102.673 19.887 + 287 1 H 0.809 -0.066 4.589 3.364 + 288 1 H 0.851 -0.020 3.456 2.913 + 289 8 O 1.540 -0.402 20.979 6.179 + 290 8 O 1.540 -0.410 21.134 6.202 + 291 8 O 1.540 -0.435 21.621 6.273 + 292 14 Si 3.578 0.848 90.318 18.273 + 293 14 Si 3.464 0.836 94.047 18.854 + 294 8 O 1.540 -0.466 22.252 6.364 + 295 8 O 1.541 -0.428 21.476 6.252 + 296 8 O 1.540 -0.429 21.494 6.254 + 297 8 O 1.540 -0.465 22.236 6.361 + 298 14 Si 3.464 0.819 94.441 18.894 + 299 8 O 1.540 -0.466 22.249 6.363 + 300 8 O 1.541 -0.430 21.519 6.258 + 301 8 O 1.540 -0.428 21.477 6.252 + 302 8 O 1.540 -0.442 21.768 6.294 + 303 8 O 1.540 -0.447 21.871 6.309 + 304 14 Si 3.531 0.686 95.024 18.806 + 305 14 Si 3.527 0.680 95.278 18.837 + 306 1 H 0.867 -0.016 3.379 2.879 + 307 8 O 1.541 -0.404 21.005 6.183 + 308 1 H 0.832 -0.025 3.564 2.961 + 309 8 O 1.540 -0.401 20.946 6.174 + 310 14 Si 3.571 0.687 94.088 18.658 + 311 14 Si 3.492 0.616 98.019 19.177 + 312 8 O 1.541 -0.425 21.420 6.243 + 313 14 Si 3.513 0.841 91.995 18.535 + 314 14 Si 3.471 0.842 93.602 18.792 + 315 8 O 1.541 -0.462 22.169 6.352 + 316 8 O 1.540 -0.495 22.871 6.451 + 317 14 Si 3.463 0.623 99.185 19.367 + 318 8 O 1.540 -0.429 21.497 6.255 + 319 8 O 1.540 -0.404 21.000 6.182 + 320 1 H 0.835 -0.013 3.324 2.859 + 321 1 H 0.844 -0.010 3.262 2.831 + 322 14 Si 3.578 0.805 91.282 18.371 + 323 14 Si 3.443 0.700 98.426 19.356 + 324 8 O 1.540 -0.383 20.606 6.124 + 325 8 O 1.541 -0.405 21.021 6.185 + 326 1 H 0.839 -0.016 3.391 2.887 + 327 8 O 1.540 -0.427 21.462 6.250 + 328 8 O 1.540 -0.421 21.343 6.232 + 329 14 Si 3.419 0.618 102.140 19.812 + 330 8 O 1.540 -0.384 20.614 6.125 + 331 8 O 1.541 -0.405 21.036 6.187 + 332 1 H 0.839 -0.011 3.296 2.846 + 333 8 O 1.540 -0.418 21.276 6.222 + 334 8 O 1.540 -0.410 21.124 6.200 + 335 14 Si 3.525 0.605 97.107 19.019 + 336 14 Si 3.443 0.685 98.779 19.390 + 337 8 O 1.540 -0.380 20.552 6.116 + 338 8 O 1.541 -0.405 21.030 6.186 + 339 1 H 0.839 -0.012 3.303 2.849 + 340 8 O 1.540 -0.417 21.271 6.222 + 341 8 O 1.540 -0.390 20.733 6.143 + 342 14 Si 3.463 0.620 99.259 19.375 + 343 1 H 0.809 -0.046 4.069 3.168 + 344 8 O 1.540 -0.382 20.578 6.120 + 345 1 H 0.844 -0.027 3.598 2.973 + 346 14 Si 3.463 0.624 99.173 19.366 + 347 1 H 0.832 -0.002 3.136 2.777 + 348 1 H 0.844 -0.012 3.313 2.853 + 349 14 Si 3.509 0.714 95.026 18.844 + 350 14 Si 3.513 0.789 93.180 18.654 + 351 14 Si 3.422 0.676 100.443 19.633 + 352 1 H 0.840 -0.044 3.976 3.126 + 353 8 O 1.540 -0.463 22.198 6.356 + 354 14 Si 3.513 0.796 93.022 18.638 + 355 14 Si 3.422 0.674 100.484 19.637 + 356 1 H 0.840 -0.044 3.993 3.133 + 357 8 O 1.540 -0.467 22.276 6.367 + 358 14 Si 3.578 0.842 90.453 18.287 + 359 14 Si 3.464 0.819 94.436 18.893 + 360 8 O 1.540 -0.465 22.243 6.362 + 361 8 O 1.541 -0.430 21.519 6.258 + 362 8 O 1.540 -0.428 21.491 6.254 + 363 8 O 1.540 -0.442 21.760 6.293 + 364 8 O 1.540 -0.447 21.869 6.309 + 365 14 Si 3.531 0.686 95.021 18.805 + 366 14 Si 3.527 0.680 95.277 18.837 + 367 1 H 0.867 -0.016 3.376 2.877 + 368 8 O 1.541 -0.404 21.004 6.183 + 369 1 H 0.832 -0.024 3.558 2.958 + 370 8 O 1.540 -0.401 20.945 6.174 + 371 14 Si 3.414 0.614 102.672 19.887 + 372 1 H 0.809 -0.066 4.594 3.366 + 373 1 H 0.851 -0.020 3.449 2.910 + 374 8 O 1.540 -0.403 20.979 6.179 + 375 8 O 1.540 -0.411 21.136 6.202 + 376 8 O 1.540 -0.435 21.619 6.272 + 377 14 Si 3.578 0.848 90.319 18.274 + 378 14 Si 3.464 0.836 94.041 18.854 + 379 8 O 1.540 -0.465 22.241 6.362 + 380 8 O 1.541 -0.427 21.466 6.250 + 381 8 O 1.540 -0.430 21.515 6.257 + 382 8 O 1.540 -0.449 21.897 6.313 + 383 8 O 1.540 -0.464 22.210 6.358 + 384 14 Si 3.440 0.709 98.414 19.366 + 385 8 O 1.540 -0.465 22.242 6.362 + 386 8 O 1.541 -0.413 21.189 6.210 + 387 8 O 1.540 -0.422 21.372 6.236 + 388 8 O 1.540 -0.438 21.690 6.283 + 389 8 O 1.540 -0.436 21.640 6.276 + 390 14 Si 3.531 0.698 94.739 18.777 + 391 14 Si 3.464 0.797 94.950 18.944 + 392 8 O 1.540 -0.453 21.989 6.326 + 393 8 O 1.541 -0.420 21.315 6.228 + 394 8 O 1.540 -0.409 21.099 6.197 + 395 8 O 1.540 -0.437 21.661 6.279 + 396 8 O 1.540 -0.427 21.469 6.251 + 397 14 Si 3.578 0.822 90.889 18.331 + 398 14 Si 3.438 0.697 98.822 19.414 + 399 1 H 0.809 -0.066 4.578 3.360 + 400 1 H 0.851 -0.006 3.183 2.796 + 401 8 O 1.540 -0.412 21.157 6.205 + 402 8 O 1.540 -0.416 21.252 6.219 + 403 8 O 1.540 -0.432 21.571 6.265 + 404 14 Si 3.578 0.839 90.513 18.293 + 405 14 Si 3.464 0.789 95.123 18.962 + 406 1 H 0.867 -0.029 3.636 2.986 + 407 8 O 1.541 -0.419 21.310 6.227 + 408 1 H 0.832 -0.011 3.287 2.843 + 409 8 O 1.540 -0.432 21.557 6.263 + 410 14 Si 3.513 0.825 92.358 18.571 + 411 14 Si 3.471 0.853 93.363 18.768 + 412 8 O 1.541 -0.472 22.378 6.382 + 413 8 O 1.540 -0.478 22.519 6.402 + 414 14 Si 3.571 0.687 94.087 18.658 + 415 14 Si 3.492 0.616 98.019 19.177 + 416 8 O 1.541 -0.425 21.418 6.243 + 417 14 Si 3.513 0.823 92.406 18.576 + 418 14 Si 3.471 0.841 93.639 18.796 + 419 8 O 1.541 -0.466 22.251 6.363 + 420 8 O 1.540 -0.488 22.716 6.430 + 421 14 Si 3.513 0.842 91.993 18.535 + 422 14 Si 3.471 0.843 93.594 18.791 + 423 8 O 1.541 -0.463 22.189 6.355 + 424 8 O 1.540 -0.491 22.793 6.441 + 425 14 Si 3.414 0.611 102.750 19.894 + 426 1 H 0.809 -0.067 4.623 3.376 + 427 1 H 0.851 -0.019 3.439 2.906 + 428 8 O 1.540 -0.406 21.045 6.189 + 429 8 O 1.540 -0.414 21.204 6.212 + 430 8 O 1.540 -0.424 21.402 6.241 + 431 8 O 1.540 -0.467 22.283 6.368 + 432 8 O 1.540 -0.434 21.599 6.270 + 433 14 Si 3.578 0.827 90.789 18.321 + 434 8 O 1.541 -0.427 21.459 6.249 + 435 8 O 1.540 -0.430 21.516 6.257 + 436 8 O 1.540 -0.448 21.888 6.311 + 437 14 Si 3.531 0.688 94.995 18.803 + 438 14 Si 3.527 0.679 95.290 18.838 + 439 1 H 0.867 -0.010 3.257 2.827 + 440 8 O 1.541 -0.401 20.957 6.176 + 441 1 H 0.832 -0.024 3.553 2.956 + 442 14 Si 3.578 0.809 91.187 18.361 + 443 14 Si 3.438 0.691 98.984 19.430 + 444 1 H 0.809 -0.067 4.613 3.373 + 445 1 H 0.851 -0.010 3.265 2.831 + 446 8 O 1.540 -0.412 21.163 6.206 + 447 8 O 1.540 -0.410 21.127 6.201 + 448 8 O 1.540 -0.432 21.570 6.265 + 449 14 Si 3.578 0.826 90.800 18.322 + 450 14 Si 3.464 0.788 95.142 18.964 + 451 1 H 0.867 -0.021 3.476 2.920 + 452 8 O 1.541 -0.419 21.301 6.226 + 453 1 H 0.832 -0.012 3.319 2.857 + 454 8 O 1.540 -0.444 21.812 6.300 + 455 14 Si 3.440 0.711 98.368 19.361 + 456 8 O 1.540 -0.468 22.304 6.371 + 457 8 O 1.541 -0.413 21.177 6.208 + 458 8 O 1.540 -0.430 21.530 6.259 + 459 8 O 1.540 -0.440 21.716 6.287 + 460 8 O 1.540 -0.432 21.571 6.265 + 461 14 Si 3.531 0.698 94.750 18.778 + 462 14 Si 3.464 0.796 94.976 18.947 + 463 8 O 1.540 -0.457 22.067 6.337 + 464 8 O 1.541 -0.416 21.247 6.218 + 465 8 O 1.540 -0.413 21.192 6.210 + 466 8 O 1.540 -0.433 21.591 6.268 + 467 8 O 1.540 -0.428 21.477 6.252 + 468 14 Si 3.471 0.823 94.037 18.836 + 469 8 O 1.541 -0.451 21.950 6.320 + 470 14 Si 3.551 0.689 94.465 18.720 + 471 14 Si 3.492 0.622 97.887 19.164 + 472 8 O 1.541 -0.438 21.681 6.281 + 473 8 O 1.540 -0.411 21.140 6.203 + 474 8 O 1.540 -0.389 20.711 6.139 + 475 14 Si 3.474 0.692 96.948 19.115 + 476 14 Si 3.527 0.692 94.991 18.808 + 477 8 O 1.541 -0.384 20.625 6.127 + 478 8 O 1.540 -0.402 20.968 6.177 + 479 8 O 1.540 -0.411 21.142 6.203 + 480 8 O 1.540 -0.391 20.763 6.147 + 481 1 H 0.829 -0.003 3.147 2.783 + 482 1 H 0.809 -0.028 3.649 3.000 + 483 8 O 1.540 -0.390 20.738 6.143 + 484 1 H 0.829 0.004 3.033 2.732 + 485 1 H 0.832 -0.009 3.251 2.828 + 486 14 Si 3.503 0.608 97.789 19.130 + 487 8 O 1.541 -0.380 20.545 6.115 + 488 8 O 1.540 -0.400 20.938 6.173 + 489 14 Si 3.427 0.610 101.736 19.740 + 490 14 Si 3.527 0.676 95.366 18.845 + 491 8 O 1.541 -0.386 20.656 6.131 + 492 8 O 1.540 -0.400 20.931 6.172 + 493 14 Si 3.475 0.690 96.977 19.117 + 494 1 H 0.851 -0.020 3.451 2.911 + 495 8 O 1.540 -0.445 21.826 6.302 + 496 14 Si 3.440 0.711 98.369 19.362 + 497 8 O 1.540 -0.468 22.308 6.372 + 498 8 O 1.541 -0.413 21.179 6.208 + 499 8 O 1.540 -0.431 21.532 6.260 + 500 8 O 1.540 -0.439 21.694 6.283 + 501 8 O 1.540 -0.433 21.572 6.266 + 502 14 Si 3.531 0.698 94.745 18.778 + 503 14 Si 3.464 0.797 94.952 18.945 + 504 8 O 1.540 -0.457 22.062 6.336 + 505 8 O 1.541 -0.417 21.267 6.221 + 506 8 O 1.540 -0.413 21.194 6.210 + 507 8 O 1.540 -0.435 21.614 6.272 + 508 8 O 1.540 -0.428 21.479 6.252 + 509 14 Si 3.578 0.809 91.177 18.360 + 510 14 Si 3.438 0.691 98.976 19.429 + 511 1 H 0.809 -0.067 4.613 3.373 + 512 1 H 0.851 -0.011 3.277 2.837 + 513 8 O 1.540 -0.413 21.182 6.209 + 514 8 O 1.540 -0.410 21.129 6.201 + 515 8 O 1.540 -0.432 21.569 6.265 + 516 14 Si 3.578 0.826 90.800 18.322 + 517 14 Si 3.464 0.788 95.143 18.964 + 518 1 H 0.867 -0.021 3.477 2.920 + 519 8 O 1.541 -0.419 21.301 6.226 + 520 1 H 0.832 -0.012 3.316 2.856 + 521 8 O 1.540 -0.444 21.810 6.300 + 522 14 Si 3.578 0.828 90.774 18.319 + 523 14 Si 3.464 0.815 94.522 18.902 + 524 8 O 1.540 -0.469 22.313 6.372 + 525 8 O 1.541 -0.428 21.474 6.251 + 526 8 O 1.540 -0.430 21.519 6.258 + 527 8 O 1.540 -0.431 21.542 6.261 + 528 8 O 1.540 -0.450 21.918 6.316 + 529 14 Si 3.531 0.688 94.992 18.802 + 530 14 Si 3.527 0.679 95.289 18.838 + 531 1 H 0.867 -0.010 3.258 2.827 + 532 8 O 1.541 -0.401 20.957 6.176 + 533 1 H 0.832 -0.024 3.552 2.956 + 534 14 Si 3.414 0.611 102.750 19.894 + 535 1 H 0.809 -0.067 4.620 3.375 + 536 1 H 0.851 -0.019 3.437 2.905 + 537 8 O 1.540 -0.406 21.046 6.189 + 538 8 O 1.540 -0.414 21.208 6.213 + 539 8 O 1.540 -0.424 21.402 6.241 + 540 14 Si 3.578 0.848 90.334 18.275 + 541 14 Si 3.464 0.837 94.029 18.852 + 542 8 O 1.540 -0.467 22.279 6.368 + 543 8 O 1.541 -0.426 21.435 6.246 + 544 8 O 1.540 -0.435 21.628 6.274 + 545 8 O 1.540 -0.446 21.842 6.305 + 546 8 O 1.540 -0.462 22.174 6.352 + 547 14 Si 3.513 0.823 92.406 18.576 + 548 14 Si 3.471 0.825 93.996 18.832 + 549 8 O 1.541 -0.454 22.007 6.329 + 550 8 O 1.540 -0.486 22.683 6.425 + 551 14 Si 3.513 0.839 92.040 18.539 + 552 14 Si 3.471 0.824 94.015 18.834 + 553 8 O 1.541 -0.452 21.960 6.322 + 554 8 O 1.540 -0.488 22.724 6.431 + 555 14 Si 3.513 0.819 92.505 18.586 + 556 8 O 1.540 -0.470 22.350 6.378 + 557 14 Si 3.551 0.689 94.465 18.720 + 558 14 Si 3.492 0.622 97.887 19.164 + 559 8 O 1.541 -0.438 21.681 6.281 + 560 8 O 1.540 -0.411 21.140 6.203 + 561 14 Si 3.503 0.608 97.789 19.130 + 562 8 O 1.541 -0.380 20.545 6.115 + 563 8 O 1.540 -0.400 20.936 6.173 + 564 14 Si 3.427 0.611 101.734 19.740 + 565 14 Si 3.527 0.676 95.362 18.845 + 566 8 O 1.541 -0.386 20.657 6.131 + 567 8 O 1.540 -0.400 20.940 6.173 + 568 1 H 0.809 -0.027 3.625 2.990 + 569 8 O 1.540 -0.390 20.736 6.143 + 570 1 H 0.829 0.004 3.020 2.726 + 571 1 H 0.832 -0.009 3.250 2.827 + 572 8 O 1.540 -0.411 21.143 6.203 + 573 8 O 1.540 -0.392 20.772 6.148 + 574 1 H 0.829 -0.003 3.143 2.781 + 575 8 O 1.540 -0.389 20.710 6.139 + 576 14 Si 3.474 0.692 96.950 19.116 + 577 14 Si 3.527 0.692 94.986 18.808 + 578 8 O 1.541 -0.384 20.627 6.127 + 579 8 O 1.540 -0.403 20.995 6.181 + 580 14 Si 3.475 0.688 97.023 19.121 + 581 1 H 0.851 -0.022 3.502 2.933 + 582 8 O 1.540 -0.448 21.886 6.311 + 583 14 Si 3.475 0.690 96.973 19.116 + 584 1 H 0.851 -0.020 3.454 2.912 + 585 8 O 1.540 -0.445 21.831 6.303 + 586 14 Si 3.416 0.682 100.786 19.695 + 587 8 O 1.541 -0.425 21.415 6.243 + 588 1 H 0.813 -0.030 3.687 3.015 + 589 14 Si 3.578 0.826 90.815 18.324 + 590 14 Si 3.438 0.704 98.664 19.398 + 591 1 H 0.809 -0.066 4.591 3.365 + 592 1 H 0.851 -0.001 3.102 2.760 + 593 8 O 1.540 -0.417 21.270 6.222 + 594 8 O 1.540 -0.422 21.369 6.236 + 595 8 O 1.540 -0.441 21.734 6.289 + 596 14 Si 3.578 0.846 90.364 18.278 + 597 14 Si 3.464 0.810 94.650 18.915 + 598 1 H 0.867 -0.022 3.481 2.922 + 599 8 O 1.541 -0.430 21.526 6.259 + 600 1 H 0.832 -0.020 3.460 2.917 + 601 8 O 1.540 -0.444 21.807 6.300 + 602 14 Si 3.440 0.697 98.687 19.393 + 603 8 O 1.540 -0.473 22.410 6.386 + 604 8 O 1.541 -0.413 21.188 6.210 + 605 8 O 1.540 -0.427 21.459 6.249 + 606 8 O 1.540 -0.423 21.384 6.238 + 607 8 O 1.540 -0.425 21.413 6.242 + 608 14 Si 3.531 0.693 94.875 18.791 + 609 14 Si 3.464 0.783 95.274 18.977 + 610 8 O 1.540 -0.460 22.139 6.347 + 611 8 O 1.541 -0.418 21.289 6.224 + 612 8 O 1.540 -0.407 21.075 6.193 + 613 8 O 1.540 -0.422 21.353 6.234 + 614 8 O 1.540 -0.427 21.467 6.250 + 615 14 Si 3.414 0.612 102.727 19.892 + 616 1 H 0.809 -0.066 4.582 3.361 + 617 1 H 0.851 -0.023 3.510 2.936 + 618 8 O 1.540 -0.415 21.221 6.214 + 619 8 O 1.540 -0.408 21.085 6.194 + 620 8 O 1.540 -0.423 21.386 6.239 + 621 14 Si 3.578 0.826 90.808 18.323 + 622 14 Si 3.464 0.814 94.557 18.905 + 623 8 O 1.540 -0.478 22.512 6.401 + 624 8 O 1.541 -0.425 21.421 6.244 + 625 8 O 1.540 -0.435 21.631 6.274 + 626 8 O 1.540 -0.428 21.485 6.253 + 627 8 O 1.540 -0.451 21.943 6.319 + 628 14 Si 3.464 0.838 94.006 18.850 + 629 8 O 1.540 -0.461 22.147 6.348 + 630 8 O 1.541 -0.428 21.480 6.252 + 631 8 O 1.540 -0.432 21.555 6.263 + 632 8 O 1.540 -0.445 21.826 6.302 + 633 8 O 1.540 -0.459 22.109 6.343 + 634 14 Si 3.531 0.702 94.653 18.769 + 635 14 Si 3.464 0.786 95.202 18.970 + 636 1 H 0.867 -0.012 3.299 2.845 + 637 8 O 1.541 -0.425 21.425 6.244 + 638 1 H 0.832 -0.028 3.640 2.992 + 639 8 O 1.540 -0.431 21.549 6.262 + 640 14 Si 3.513 0.798 92.977 18.633 + 641 14 Si 3.492 0.620 97.924 19.168 + 642 8 O 1.541 -0.434 21.599 6.270 + 643 8 O 1.540 -0.442 21.760 6.293 + 644 14 Si 3.513 0.816 92.563 18.592 + 645 14 Si 3.471 0.847 93.490 18.781 + 646 8 O 1.541 -0.468 22.293 6.369 + 647 8 O 1.540 -0.470 22.338 6.376 + 648 14 Si 3.474 0.685 97.124 19.133 + 649 14 Si 3.501 0.606 97.925 19.148 + 650 1 H 0.851 -0.003 3.142 2.778 + 651 8 O 1.540 -0.398 20.894 6.166 + 652 14 Si 3.474 0.692 96.937 19.114 + 653 14 Si 3.527 0.685 95.170 18.826 + 654 8 O 1.541 -0.396 20.845 6.159 + 655 8 O 1.540 -0.420 21.319 6.229 + 656 8 O 1.540 -0.399 20.906 6.168 + 657 1 H 0.829 -0.012 3.315 2.856 + 658 8 O 1.540 -0.410 21.130 6.201 + 659 8 O 1.540 -0.383 20.610 6.124 + 660 1 H 0.829 -0.007 3.223 2.816 + 661 1 H 0.809 -0.042 3.969 3.129 + 662 8 O 1.540 -0.399 20.907 6.168 + 663 1 H 0.829 -0.012 3.311 2.854 + 664 8 O 1.540 -0.416 21.252 6.219 + 665 8 O 1.540 -0.393 20.794 6.152 + 666 1 H 0.829 -0.002 3.128 2.774 + 667 14 Si 3.474 0.692 96.939 19.115 + 668 14 Si 3.527 0.692 94.991 18.808 + 669 8 O 1.541 -0.382 20.583 6.120 + 670 8 O 1.540 -0.404 21.017 6.184 + 671 14 Si 3.427 0.612 101.689 19.735 + 672 14 Si 3.527 0.676 95.373 18.846 + 673 8 O 1.541 -0.399 20.901 6.167 + 674 14 Si 3.475 0.681 97.179 19.137 + 675 1 H 0.851 -0.033 3.730 3.026 + 676 8 O 1.540 -0.403 20.982 6.179 + 677 14 Si 3.416 0.682 100.797 19.696 + 678 8 O 1.541 -0.421 21.337 6.231 + 679 1 H 0.813 -0.031 3.710 3.024 + 680 14 Si 3.578 0.849 90.303 18.272 + 681 14 Si 3.464 0.837 94.017 18.851 + 682 8 O 1.540 -0.461 22.144 6.348 + 683 8 O 1.541 -0.428 21.484 6.253 + 684 8 O 1.540 -0.432 21.564 6.265 + 685 8 O 1.540 -0.445 21.819 6.301 + 686 8 O 1.540 -0.459 22.103 6.342 + 687 14 Si 3.531 0.702 94.651 18.769 + 688 14 Si 3.464 0.786 95.200 18.969 + 689 1 H 0.867 -0.012 3.297 2.844 + 690 8 O 1.541 -0.425 21.423 6.244 + 691 1 H 0.832 -0.028 3.637 2.991 + 692 8 O 1.540 -0.431 21.549 6.262 + 693 14 Si 3.414 0.612 102.726 19.892 + 694 1 H 0.809 -0.066 4.588 3.364 + 695 1 H 0.851 -0.022 3.505 2.934 + 696 8 O 1.540 -0.415 21.220 6.214 + 697 8 O 1.540 -0.408 21.086 6.195 + 698 8 O 1.540 -0.423 21.384 6.238 + 699 14 Si 3.578 0.826 90.808 18.323 + 700 14 Si 3.464 0.814 94.555 18.905 + 701 8 O 1.540 -0.473 22.395 6.384 + 702 8 O 1.541 -0.425 21.419 6.243 + 703 8 O 1.540 -0.433 21.575 6.266 + 704 8 O 1.540 -0.430 21.521 6.258 + 705 8 O 1.540 -0.450 21.932 6.318 + 706 14 Si 3.440 0.697 98.686 19.393 + 707 8 O 1.540 -0.473 22.410 6.386 + 708 8 O 1.541 -0.413 21.187 6.209 + 709 8 O 1.540 -0.427 21.457 6.249 + 710 8 O 1.540 -0.423 21.385 6.238 + 711 8 O 1.540 -0.424 21.412 6.242 + 712 14 Si 3.531 0.693 94.873 18.791 + 713 14 Si 3.464 0.783 95.269 18.976 + 714 8 O 1.540 -0.460 22.127 6.346 + 715 8 O 1.541 -0.419 21.296 6.225 + 716 8 O 1.540 -0.408 21.084 6.194 + 717 8 O 1.540 -0.422 21.367 6.236 + 718 8 O 1.540 -0.427 21.457 6.249 + 719 14 Si 3.578 0.826 90.812 18.323 + 720 14 Si 3.438 0.704 98.662 19.398 + 721 1 H 0.809 -0.066 4.589 3.364 + 722 1 H 0.851 -0.002 3.126 2.771 + 723 8 O 1.540 -0.417 21.272 6.222 + 724 8 O 1.540 -0.422 21.366 6.236 + 725 8 O 1.540 -0.440 21.724 6.288 + 726 14 Si 3.578 0.846 90.365 18.278 + 727 14 Si 3.464 0.810 94.649 18.914 + 728 1 H 0.867 -0.021 3.478 2.921 + 729 8 O 1.541 -0.430 21.524 6.259 + 730 1 H 0.832 -0.020 3.461 2.918 + 731 8 O 1.540 -0.444 21.808 6.300 + 732 14 Si 3.513 0.844 91.938 18.529 + 733 14 Si 3.471 0.826 93.967 18.829 + 734 8 O 1.541 -0.456 22.053 6.335 + 735 8 O 1.540 -0.486 22.681 6.425 + 736 14 Si 3.513 0.798 92.976 18.633 + 737 14 Si 3.492 0.620 97.924 19.168 + 738 8 O 1.541 -0.434 21.598 6.269 + 739 8 O 1.540 -0.442 21.760 6.293 + 740 14 Si 3.513 0.803 92.871 18.623 + 741 14 Si 3.471 0.844 93.560 18.788 + 742 8 O 1.541 -0.468 22.289 6.369 + 743 8 O 1.540 -0.469 22.327 6.374 + 744 14 Si 3.513 0.816 92.560 18.592 + 745 14 Si 3.471 0.846 93.508 18.783 + 746 8 O 1.541 -0.467 22.280 6.368 + 747 8 O 1.540 -0.470 22.349 6.377 + 748 14 Si 3.474 0.693 96.935 19.114 + 749 14 Si 3.527 0.692 94.991 18.808 + 750 8 O 1.541 -0.382 20.585 6.121 + 751 8 O 1.540 -0.404 21.017 6.184 + 752 14 Si 3.427 0.612 101.687 19.735 + 753 14 Si 3.527 0.676 95.371 18.846 + 754 8 O 1.541 -0.398 20.900 6.167 + 755 1 H 0.809 -0.042 3.956 3.123 + 756 8 O 1.540 -0.399 20.904 6.168 + 757 1 H 0.829 -0.011 3.301 2.850 + 758 8 O 1.540 -0.416 21.246 6.218 + 759 8 O 1.540 -0.393 20.786 6.150 + 760 1 H 0.829 -0.003 3.153 2.785 + 761 8 O 1.540 -0.420 21.319 6.229 + 762 8 O 1.540 -0.399 20.905 6.168 + 763 1 H 0.829 -0.012 3.317 2.857 + 764 8 O 1.540 -0.410 21.129 6.201 + 765 8 O 1.540 -0.383 20.602 6.123 + 766 1 H 0.829 -0.008 3.232 2.820 + 767 14 Si 3.474 0.685 97.119 19.132 + 768 14 Si 3.501 0.606 97.922 19.147 + 769 1 H 0.851 -0.001 3.104 2.761 + 770 8 O 1.540 -0.398 20.893 6.166 + 771 14 Si 3.474 0.692 96.936 19.114 + 772 14 Si 3.527 0.685 95.170 18.826 + 773 8 O 1.541 -0.396 20.844 6.159 + 774 14 Si 3.475 0.690 96.976 19.117 + 775 1 H 0.851 -0.010 3.255 2.827 + 776 8 O 1.540 -0.441 21.738 6.290 + 777 14 Si 3.475 0.681 97.178 19.137 + 778 1 H 0.851 -0.033 3.730 3.027 + 779 8 O 1.540 -0.403 20.982 6.179 + 780 14 Si 3.416 0.683 100.779 19.694 + 781 8 O 1.541 -0.424 21.396 6.240 + 782 1 H 0.813 -0.037 3.849 3.080 + 783 14 Si 3.416 0.682 100.794 19.695 + 784 8 O 1.541 -0.421 21.350 6.233 + 785 1 H 0.813 -0.032 3.735 3.034 + 786 1 H 0.927 -0.044 3.952 3.109 + 787 1 H 0.927 -0.034 3.727 3.019 + 788 1 H 0.927 -0.034 3.725 3.018 + 789 1 H 0.927 -0.044 3.952 3.109 + 790 1 H 0.927 -0.030 3.633 2.980 + 791 1 H 0.927 -0.017 3.363 2.867 + 792 1 H 0.927 -0.010 3.235 2.813 + 793 1 H 0.927 -0.007 3.190 2.793 + 794 1 H 0.927 -0.017 3.364 2.868 + 795 1 H 0.927 -0.030 3.633 2.981 + 796 1 H 0.927 -0.021 3.456 2.907 + 797 1 H 0.927 -0.020 3.428 2.895 + 798 1 H 0.927 -0.040 3.850 3.068 + 799 1 H 0.927 -0.006 3.169 2.784 + 800 1 H 0.927 -0.006 3.169 2.784 + 801 1 H 0.927 -0.018 3.394 2.881 + 802 1 H 0.927 -0.040 3.850 3.068 + 803 1 H 0.927 -0.018 3.393 2.880 + 804 1 H 0.927 -0.039 3.826 3.059 + 805 1 H 0.927 -0.018 3.382 2.876 + 806 1 H 0.927 -0.038 3.807 3.051 + 807 1 H 0.927 -0.019 3.409 2.887 + 808 1 H 0.927 -0.004 3.128 2.766 + 809 1 H 0.927 -0.021 3.445 2.902 + 810 1 H 0.927 -0.017 3.361 2.867 + 811 1 H 0.927 -0.039 3.827 3.059 + 812 1 H 0.927 -0.019 3.416 2.890 + 813 1 H 0.927 -0.018 3.384 2.876 + 814 1 H 0.927 -0.016 3.358 2.865 + 815 1 H 0.927 -0.005 3.146 2.774 + 816 1 H 0.927 -0.019 3.407 2.887 + 817 1 H 0.927 -0.038 3.806 3.051 + + Mol. C6AA /au·bohr⁶ : 20216977.239084 + Mol. C8AA /au·bohr⁸ : 855191973.520866 + Mol. α(0) /au : 7641.738597 + + +Wiberg/Mayer (AO) data. +largest (>0.10) Wiberg bond orders for each atom + + --------------------------------------------------------------------------- + # Z sym total # sym WBO # sym WBO # sym WBO + --------------------------------------------------------------------------- + 1 1 H 0.824 -- 3 O 0.785 + 2 13 Al 3.781 -- 5 O 1.057 6 O 1.042 4 O 0.954 + 3 O 0.630 + 3 8 O 2.384 -- 7 Si 0.788 1 H 0.785 2 Al 0.630 + 4 8 O 2.239 -- 8 Si 1.071 2 Al 0.954 + 5 8 O 2.266 -- 2 Al 1.057 10 Si 1.007 + 6 8 O 2.268 -- 2 Al 1.042 9 Si 1.034 + 7 14 Si 4.172 -- 11 O 1.152 13 O 1.127 15 O 1.094 + 3 O 0.788 + 8 14 Si 4.197 -- 4 O 1.071 17 O 1.041 19 O 1.029 + 21 O 1.023 + 9 14 Si 4.229 -- 27 O 1.087 6 O 1.034 23 O 1.032 + 25 O 1.015 + 10 14 Si 4.255 -- 29 O 1.122 33 O 1.038 31 O 1.026 + 5 O 1.007 + 11 8 O 2.351 -- 7 Si 1.152 12 Si 0.951 + 12 14 Si 4.252 -- 109 O 1.136 36 O 1.087 38 O 1.042 + 11 O 0.951 + 13 8 O 2.323 -- 7 Si 1.127 14 Si 0.927 + 14 14 Si 4.215 -- 80 O 1.140 296 O 1.085 294 O 1.048 + 13 O 0.927 + 15 8 O 2.329 -- 7 Si 1.094 16 Si 0.961 + 16 14 Si 4.197 -- 626 O 1.105 625 O 1.073 623 O 1.045 + 15 O 0.961 + 17 8 O 2.355 -- 18 Si 1.054 8 Si 1.041 + 18 14 Si 4.261 -- 210 O 1.104 17 O 1.054 191 O 1.035 + 208 O 1.033 + 19 8 O 2.267 -- 8 Si 1.029 20 Si 0.992 + 20 14 Si 4.265 -- 35 O 1.090 188 O 1.085 219 O 1.065 + 19 O 0.992 + 21 8 O 2.289 -- 8 Si 1.023 22 Si 1.012 + 22 14 Si 4.262 -- 37 O 1.087 524 O 1.078 556 O 1.048 + 21 O 1.012 + 23 8 O 2.357 -- 24 Si 1.065 9 Si 1.032 + 24 14 Si 4.221 -- 435 O 1.101 23 O 1.065 459 O 1.055 + 37 O 0.978 + 25 8 O 2.319 -- 26 Si 1.045 9 Si 1.015 + 26 14 Si 4.296 -- 436 O 1.119 434 O 1.065 25 O 1.045 + 432 O 1.030 + 27 8 O 2.367 -- 9 Si 1.087 28 Si 1.017 + 28 14 Si 4.252 -- 464 O 1.119 469 O 1.090 27 O 1.017 + 38 O 1.001 + 29 8 O 2.373 -- 10 Si 1.122 30 Si 1.004 + 30 14 Si 4.088 -- 49 O 1.102 45 O 1.069 29 O 1.004 + 39 H 0.845 + 31 8 O 2.357 -- 32 Si 1.075 10 Si 1.026 + 32 14 Si 4.222 -- 105 O 1.134 31 O 1.075 81 O 1.014 + 35 O 0.983 + 33 8 O 2.347 -- 34 Si 1.055 10 Si 1.038 + 34 14 Si 4.278 -- 110 O 1.113 114 O 1.103 33 O 1.055 + 36 O 0.980 + 35 8 O 2.324 -- 20 Si 1.090 32 Si 0.983 + 36 8 O 2.328 -- 12 Si 1.087 34 Si 0.980 + 37 8 O 2.316 -- 22 Si 1.087 24 Si 0.978 + 38 8 O 2.294 -- 12 Si 1.042 28 Si 1.001 + 39 1 H 0.993 -- 30 Si 0.845 + 40 1 H 0.939 -- 52 Si 0.830 + 41 8 O 2.420 -- 52 Si 1.124 53 Si 1.077 + 42 1 H 0.998 -- 53 Si 0.855 + 43 14 Si 3.758 -- 48 O 1.048 51 O 0.984 66 H 0.833 + 50 H 0.827 + 44 8 O 2.365 -- 72 Si 1.079 47 Si 1.053 + 45 8 O 2.398 -- 47 Si 1.080 30 Si 1.069 + 46 1 H 0.969 -- 251 Si 0.839 + 47 14 Si 4.257 -- 249 O 1.161 45 O 1.080 44 O 1.053 + 80 O 0.926 + 48 8 O 2.431 -- 157 Si 1.159 43 Si 1.048 + 49 8 O 2.404 -- 30 Si 1.102 156 Si 1.057 + 50 1 H 0.956 -- 43 Si 0.827 + 51 8 O 2.351 -- 60 Si 1.126 43 Si 0.984 + 52 14 Si 3.879 -- 41 O 1.124 78 O 1.020 813 H 0.850 + 40 H 0.830 + 53 14 Si 4.132 -- 41 O 1.077 54 O 1.062 55 O 1.054 + 42 H 0.855 + 54 8 O 2.411 -- 73 Si 1.125 53 Si 1.062 + 55 8 O 2.410 -- 74 Si 1.134 53 Si 1.054 + 56 14 Si 4.276 -- 242 O 1.145 69 O 1.139 68 O 0.987 + 112 O 0.957 + 57 14 Si 3.786 -- 69 O 1.026 59 O 1.003 71 H 0.845 + 58 H 0.844 + 58 1 H 0.972 -- 57 Si 0.844 + 59 8 O 2.374 -- 108 Si 1.138 57 Si 1.003 + 60 14 Si 4.261 -- 65 O 1.134 51 O 1.126 64 O 1.026 + 105 O 0.938 + 61 14 Si 4.113 -- 62 O 1.156 63 O 1.021 65 O 1.010 + 67 H 0.855 + 62 8 O 2.411 -- 61 Si 1.156 73 Si 1.032 + 63 8 O 2.399 -- 101 Si 1.145 61 Si 1.021 + 64 8 O 2.365 -- 154 Si 1.107 60 Si 1.026 + 65 8 O 2.390 -- 60 Si 1.134 61 Si 1.010 + 66 1 H 0.960 -- 43 Si 0.833 + 67 1 H 0.998 -- 61 Si 0.855 + 68 8 O 2.377 -- 72 Si 1.156 56 Si 0.987 + 69 8 O 2.400 -- 56 Si 1.139 57 Si 1.026 + 70 1 H 0.971 -- 224 Si 0.842 + 71 1 H 0.975 -- 57 Si 0.845 + 72 14 Si 4.139 -- 68 O 1.156 44 O 1.079 114 O 0.974 + 814 H 0.866 + 73 14 Si 4.171 -- 54 O 1.125 117 O 1.081 62 O 1.032 + 811 H 0.873 + 74 14 Si 3.853 -- 55 O 1.134 79 O 1.006 76 H 0.824 + 86 H 0.810 + 75 1 H 0.995 -- 82 Si 0.854 + 76 1 H 0.944 -- 74 Si 0.824 + 77 8 O 2.385 -- 82 Si 1.095 83 Si 1.046 + 78 8 O 2.381 -- 107 Si 1.144 52 Si 1.020 + 79 8 O 2.356 -- 83 Si 1.119 74 Si 1.006 + 80 8 O 2.334 -- 14 Si 1.140 47 Si 0.926 + 81 8 O 2.322 -- 95 Si 1.042 32 Si 1.014 + 82 14 Si 4.102 -- 77 O 1.095 93 O 1.072 429 O 1.043 + 75 H 0.854 + 83 14 Si 4.320 -- 79 O 1.119 87 O 1.072 77 O 1.046 + 85 O 1.030 + 84 1 H 0.958 -- 116 Si 0.830 + 85 8 O 2.365 -- 115 Si 1.081 83 Si 1.030 + 86 1 H 0.936 -- 74 Si 0.810 + 87 8 O 2.360 -- 83 Si 1.072 425 Si 1.060 + 88 14 Si 4.243 -- 111 O 1.152 284 O 1.079 466 O 1.039 + 109 O 0.943 + 89 14 Si 4.081 -- 113 O 1.118 94 O 1.048 111 O 0.990 + 91 H 0.854 + 90 1 H 0.994 -- 107 Si 0.854 + 91 1 H 0.999 -- 89 Si 0.854 + 92 8 O 2.378 -- 108 Si 1.117 107 Si 1.016 + 93 8 O 2.372 -- 82 Si 1.072 107 Si 1.063 + 94 8 O 2.350 -- 462 Si 1.061 89 Si 1.048 + 95 14 Si 4.215 -- 104 O 1.136 81 O 1.042 459 O 1.011 + 102 O 1.009 + 96 14 Si 4.295 -- 98 O 1.123 106 O 1.119 100 O 1.045 + 104 O 0.967 + 97 1 H 0.955 -- 116 Si 0.831 + 98 8 O 2.354 -- 96 Si 1.123 115 Si 0.976 + 99 1 H 0.996 -- 101 Si 0.847 + 100 8 O 2.347 -- 455 Si 1.060 96 Si 1.045 + 101 14 Si 4.105 -- 63 O 1.145 103 O 1.038 106 O 1.000 + 99 H 0.847 + 102 8 O 2.312 -- 212 Si 1.053 95 Si 1.009 + 103 8 O 2.381 -- 211 Si 1.096 101 Si 1.038 + 104 8 O 2.361 -- 95 Si 1.136 96 Si 0.967 + 105 8 O 2.337 -- 32 Si 1.134 60 Si 0.938 + 106 8 O 2.364 -- 96 Si 1.119 101 Si 1.000 + 107 14 Si 4.116 -- 78 O 1.144 93 O 1.063 92 O 1.016 + 90 H 0.854 + 108 14 Si 4.329 -- 59 O 1.138 92 O 1.117 113 O 1.017 + 110 O 1.000 + 109 8 O 2.331 -- 12 Si 1.136 88 Si 0.943 + 110 8 O 2.372 -- 34 Si 1.113 108 Si 1.000 + 111 8 O 2.390 -- 88 Si 1.152 89 Si 0.990 + 112 8 O 2.340 -- 260 Si 1.120 56 Si 0.957 + 113 8 O 2.379 -- 89 Si 1.118 108 Si 1.017 + 114 8 O 2.305 -- 34 Si 1.103 72 Si 0.974 + 115 14 Si 4.298 -- 118 O 1.111 472 O 1.092 85 O 1.081 + 98 O 0.976 + 116 14 Si 3.838 -- 117 O 1.098 118 O 1.003 97 H 0.831 + 84 H 0.830 + 117 8 O 2.382 -- 116 Si 1.098 73 Si 1.081 + 118 8 O 2.340 -- 115 Si 1.111 116 Si 1.003 + 119 8 O 2.365 -- 154 Si 1.105 131 Si 1.028 + 120 8 O 2.391 -- 131 Si 1.135 132 Si 1.009 + 121 1 H 0.962 -- 149 Si 0.835 + 122 1 H 0.998 -- 132 Si 0.855 + 123 8 O 2.379 -- 155 Si 1.159 127 Si 0.986 + 124 8 O 2.400 -- 127 Si 1.137 128 Si 1.029 + 125 1 H 0.967 -- 342 Si 0.840 + 126 1 H 0.973 -- 128 Si 0.843 + 127 14 Si 4.275 -- 340 O 1.144 124 O 1.137 123 O 0.986 + 172 O 0.962 + 128 14 Si 3.785 -- 124 O 1.029 130 O 1.003 126 H 0.843 + 129 H 0.842 + 129 1 H 0.969 -- 128 Si 0.842 + 130 8 O 2.374 -- 168 Si 1.138 128 Si 1.003 + 131 14 Si 4.261 -- 120 O 1.135 140 O 1.128 119 O 1.028 + 165 O 0.933 + 132 14 Si 4.113 -- 133 O 1.156 134 O 1.021 120 O 1.009 + 122 H 0.855 + 133 8 O 2.411 -- 132 Si 1.156 160 Si 1.032 + 134 8 O 2.399 -- 161 Si 1.144 132 Si 1.021 + 135 14 Si 4.259 -- 327 O 1.156 151 O 1.070 150 O 1.048 + 209 O 0.946 + 136 14 Si 4.089 -- 138 O 1.102 151 O 1.075 141 O 0.993 + 153 H 0.848 + 137 8 O 2.431 -- 157 Si 1.161 149 Si 1.047 + 138 8 O 2.399 -- 136 Si 1.102 156 Si 1.051 + 139 1 H 0.959 -- 149 Si 0.829 + 140 8 O 2.351 -- 131 Si 1.128 149 Si 0.983 + 141 8 O 2.377 -- 205 Si 1.135 136 Si 0.993 + 142 14 Si 3.879 -- 147 O 1.124 202 O 1.020 805 H 0.850 + 146 H 0.830 + 143 14 Si 4.132 -- 147 O 1.077 144 O 1.062 145 O 1.055 + 148 H 0.855 + 144 8 O 2.411 -- 160 Si 1.125 143 Si 1.062 + 145 8 O 2.410 -- 198 Si 1.134 143 Si 1.055 + 146 1 H 0.939 -- 142 Si 0.830 + 147 8 O 2.420 -- 142 Si 1.124 143 Si 1.077 + 148 1 H 0.998 -- 143 Si 0.855 + 149 14 Si 3.759 -- 137 O 1.047 140 O 0.983 121 H 0.835 + 139 H 0.829 + 150 8 O 2.365 -- 155 Si 1.084 135 Si 1.048 + 151 8 O 2.394 -- 136 Si 1.075 135 Si 1.070 + 152 1 H 0.963 -- 317 Si 0.834 + 153 1 H 0.997 -- 136 Si 0.848 + 154 14 Si 4.143 -- 64 O 1.107 119 O 1.105 214 O 1.001 + 812 H 0.868 + 155 14 Si 4.139 -- 123 O 1.159 150 O 1.084 218 O 0.967 + 810 H 0.866 + 156 14 Si 4.300 -- 159 O 1.165 49 O 1.057 138 O 1.051 + 219 O 0.992 + 157 14 Si 4.171 -- 137 O 1.161 48 O 1.159 159 O 0.916 + 158 H 0.852 + 158 1 H 0.995 -- 157 Si 0.852 + 159 8 O 2.318 -- 156 Si 1.165 157 Si 0.916 + 160 14 Si 4.171 -- 144 O 1.125 222 O 1.081 133 O 1.032 + 804 H 0.873 + 161 14 Si 4.105 -- 134 O 1.144 163 O 1.039 166 O 0.999 + 185 H 0.847 + 162 8 O 2.312 -- 212 Si 1.049 181 Si 1.013 + 163 8 O 2.381 -- 211 Si 1.096 161 Si 1.039 + 164 8 O 2.361 -- 181 Si 1.138 182 Si 0.965 + 165 8 O 2.338 -- 204 Si 1.139 131 Si 0.933 + 166 8 O 2.364 -- 182 Si 1.120 161 Si 0.999 + 167 14 Si 4.115 -- 202 O 1.144 179 O 1.064 178 O 1.015 + 176 H 0.854 + 168 14 Si 4.328 -- 130 O 1.138 178 O 1.118 173 O 1.022 + 170 O 0.994 + 169 8 O 2.329 -- 216 Si 1.119 174 Si 0.958 + 170 8 O 2.372 -- 215 Si 1.120 168 Si 0.994 + 171 8 O 2.389 -- 174 Si 1.144 175 Si 0.997 + 172 8 O 2.340 -- 397 Si 1.114 127 Si 0.962 + 173 8 O 2.379 -- 175 Si 1.113 168 Si 1.022 + 174 14 Si 4.243 -- 171 O 1.144 395 O 1.075 507 O 1.038 + 169 O 0.958 + 175 14 Si 4.081 -- 173 O 1.113 180 O 1.047 171 O 0.997 + 177 H 0.854 + 176 1 H 0.994 -- 167 Si 0.854 + 177 1 H 0.999 -- 175 Si 0.854 + 178 8 O 2.378 -- 168 Si 1.118 167 Si 1.015 + 179 8 O 2.372 -- 192 Si 1.071 167 Si 1.064 + 180 8 O 2.350 -- 503 Si 1.062 175 Si 1.047 + 181 14 Si 4.215 -- 164 O 1.138 190 O 1.039 162 O 1.013 + 500 O 1.008 + 182 14 Si 4.295 -- 184 O 1.123 166 O 1.120 186 O 1.046 + 164 O 0.965 + 183 1 H 0.955 -- 221 Si 0.831 + 184 8 O 2.353 -- 182 Si 1.123 220 Si 0.976 + 185 1 H 0.996 -- 161 Si 0.847 + 186 8 O 2.347 -- 496 Si 1.060 182 Si 1.046 + 187 14 Si 4.214 -- 382 O 1.069 208 O 1.061 545 O 1.034 + 206 O 1.032 + 188 8 O 2.325 -- 20 Si 1.085 204 Si 0.989 + 189 8 O 2.363 -- 204 Si 1.058 205 Si 1.045 + 190 8 O 2.323 -- 181 Si 1.039 204 Si 1.019 + 191 8 O 2.321 -- 18 Si 1.035 541 Si 1.032 + 192 14 Si 4.102 -- 201 O 1.095 179 O 1.071 538 O 1.044 + 199 H 0.854 + 193 14 Si 4.320 -- 203 O 1.119 197 O 1.072 201 O 1.046 + 195 O 1.030 + 194 1 H 0.958 -- 221 Si 0.830 + 195 8 O 2.365 -- 220 Si 1.081 193 Si 1.030 + 196 1 H 0.935 -- 198 Si 0.810 + 197 8 O 2.360 -- 193 Si 1.072 534 Si 1.060 + 198 14 Si 3.853 -- 145 O 1.134 203 O 1.006 200 H 0.824 + 196 H 0.810 + 199 1 H 0.995 -- 192 Si 0.854 + 200 1 H 0.943 -- 198 Si 0.824 + 201 8 O 2.385 -- 192 Si 1.095 193 Si 1.046 + 202 8 O 2.381 -- 167 Si 1.144 142 Si 1.020 + 203 8 O 2.356 -- 193 Si 1.119 198 Si 1.006 + 204 14 Si 4.224 -- 165 O 1.139 189 O 1.058 190 O 1.019 + 188 O 0.989 + 205 14 Si 4.291 -- 141 O 1.135 207 O 1.092 189 O 1.045 + 210 O 0.973 + 206 8 O 2.314 -- 187 Si 1.032 216 Si 1.031 + 207 8 O 2.362 -- 205 Si 1.092 215 Si 1.011 + 208 8 O 2.356 -- 187 Si 1.061 18 Si 1.033 + 209 8 O 2.330 -- 358 Si 1.117 135 Si 0.946 + 210 8 O 2.335 -- 18 Si 1.104 205 Si 0.973 + 211 14 Si 4.297 -- 103 O 1.096 163 O 1.096 214 O 1.085 + 213 O 0.975 + 212 14 Si 4.264 -- 213 O 1.086 102 O 1.053 162 O 1.049 + 550 O 1.045 + 213 8 O 2.316 -- 212 Si 1.086 211 Si 0.975 + 214 8 O 2.315 -- 211 Si 1.085 154 Si 1.001 + 215 14 Si 4.275 -- 170 O 1.120 218 O 1.112 207 O 1.011 + 217 O 1.005 + 216 14 Si 4.263 -- 169 O 1.119 217 O 1.057 206 O 1.031 + 554 O 1.023 + 217 8 O 2.319 -- 216 Si 1.057 215 Si 1.005 + 218 8 O 2.307 -- 215 Si 1.112 155 Si 0.967 + 219 8 O 2.316 -- 20 Si 1.065 156 Si 0.992 + 220 14 Si 4.298 -- 223 O 1.111 559 O 1.093 195 O 1.081 + 184 O 0.976 + 221 14 Si 3.838 -- 222 O 1.098 223 O 1.003 183 H 0.831 + 194 H 0.830 + 222 8 O 2.382 -- 221 Si 1.098 160 Si 1.081 + 223 8 O 2.340 -- 220 Si 1.111 221 Si 1.003 + 224 14 Si 3.760 -- 239 O 1.036 242 O 0.978 70 H 0.842 + 241 H 0.838 + 225 1 H 0.938 -- 237 Si 0.831 + 226 8 O 2.423 -- 238 Si 1.149 237 Si 1.054 + 227 1 H 0.996 -- 238 Si 0.848 + 228 14 Si 3.759 -- 232 O 1.072 235 O 0.944 254 H 0.841 + 234 H 0.834 + 229 1 H 0.961 -- 231 Si 0.834 + 230 1 H 0.959 -- 231 Si 0.828 + 231 14 Si 3.793 -- 233 O 1.061 236 O 0.999 229 H 0.834 + 230 H 0.828 + 232 8 O 2.430 -- 351 Si 1.134 228 Si 1.072 + 233 8 O 2.392 -- 350 Si 1.099 231 Si 1.061 + 234 1 H 0.970 -- 228 Si 0.834 + 235 8 O 2.363 -- 244 Si 1.175 228 Si 0.944 + 236 8 O 2.383 -- 268 Si 1.149 231 Si 0.999 + 237 14 Si 3.865 -- 265 O 1.072 226 O 1.054 815 H 0.854 + 225 H 0.831 + 238 14 Si 4.118 -- 226 O 1.149 243 O 1.021 240 O 1.017 + 227 H 0.848 + 239 8 O 2.432 -- 257 Si 1.173 224 Si 1.036 + 240 8 O 2.394 -- 256 Si 1.131 238 Si 1.017 + 241 1 H 0.969 -- 224 Si 0.838 + 242 8 O 2.363 -- 56 Si 1.145 224 Si 0.978 + 243 8 O 2.416 -- 261 Si 1.157 238 Si 1.021 + 244 14 Si 4.263 -- 235 O 1.175 253 O 1.062 252 O 1.005 + 302 O 0.981 + 245 14 Si 4.090 -- 247 O 1.128 253 O 1.087 250 O 0.958 + 255 H 0.849 + 246 8 O 2.430 -- 257 Si 1.130 251 Si 1.075 + 247 8 O 2.398 -- 245 Si 1.128 256 Si 1.026 + 248 1 H 0.967 -- 251 Si 0.833 + 249 8 O 2.350 -- 47 Si 1.161 251 Si 0.946 + 250 8 O 2.373 -- 298 Si 1.166 245 Si 0.958 + 251 14 Si 3.759 -- 246 O 1.075 249 O 0.946 46 H 0.839 + 248 H 0.833 + 252 8 O 2.374 -- 349 Si 1.136 244 Si 1.005 + 253 8 O 2.396 -- 245 Si 1.087 244 Si 1.062 + 254 1 H 0.970 -- 228 Si 0.841 + 255 1 H 0.998 -- 245 Si 0.849 + 256 14 Si 4.301 -- 259 O 1.147 240 O 1.131 247 O 1.026 + 315 O 0.961 + 257 14 Si 4.172 -- 239 O 1.173 246 O 1.130 259 O 0.931 + 258 H 0.853 + 258 1 H 0.996 -- 257 Si 0.853 + 259 8 O 2.315 -- 256 Si 1.147 257 Si 0.931 + 260 14 Si 4.247 -- 283 O 1.152 112 O 1.120 284 O 0.995 + 281 O 0.954 + 261 14 Si 4.089 -- 243 O 1.157 266 O 1.012 283 O 0.988 + 263 H 0.854 + 262 1 H 0.995 -- 279 Si 0.854 + 263 1 H 0.999 -- 261 Si 0.854 + 264 8 O 2.384 -- 280 Si 1.132 279 Si 1.006 + 265 8 O 2.376 -- 304 Si 1.090 237 Si 1.072 + 266 8 O 2.361 -- 280 Si 1.105 261 Si 1.012 + 267 14 Si 4.225 -- 276 O 1.147 302 O 1.085 274 O 1.015 + 277 O 0.961 + 268 14 Si 4.316 -- 236 O 1.149 270 O 1.133 272 O 1.019 + 276 O 0.963 + 269 1 H 0.957 -- 311 Si 0.832 + 270 8 O 2.375 -- 268 Si 1.133 310 Si 1.006 + 271 1 H 0.996 -- 273 Si 0.848 + 272 8 O 2.363 -- 273 Si 1.102 268 Si 1.019 + 273 14 Si 4.086 -- 272 O 1.102 275 O 1.036 278 O 1.031 + 271 H 0.848 + 274 8 O 2.321 -- 418 Si 1.056 267 Si 1.015 + 275 8 O 2.381 -- 417 Si 1.097 273 Si 1.036 + 276 8 O 2.368 -- 267 Si 1.147 268 Si 0.963 + 277 8 O 2.333 -- 292 Si 1.107 267 Si 0.961 + 278 8 O 2.357 -- 597 Si 1.082 273 Si 1.031 + 279 14 Si 4.103 -- 290 O 1.128 594 O 1.078 264 O 1.006 + 262 H 0.854 + 280 14 Si 4.310 -- 264 O 1.132 266 O 1.105 285 O 1.043 + 282 O 0.981 + 281 8 O 2.336 -- 314 Si 1.131 260 Si 0.954 + 282 8 O 2.373 -- 313 Si 1.132 280 Si 0.981 + 283 8 O 2.387 -- 260 Si 1.152 261 Si 0.988 + 284 8 O 2.337 -- 88 Si 1.079 260 Si 0.995 + 285 8 O 2.368 -- 590 Si 1.082 280 Si 1.043 + 286 14 Si 3.848 -- 309 O 1.115 291 O 1.017 288 H 0.824 + 308 H 0.813 + 287 1 H 0.994 -- 304 Si 0.855 + 288 1 H 0.943 -- 286 Si 0.824 + 289 8 O 2.404 -- 304 Si 1.110 305 Si 1.069 + 290 8 O 2.382 -- 279 Si 1.128 304 Si 1.016 + 291 8 O 2.352 -- 635 Si 1.105 286 Si 1.017 + 292 14 Si 4.216 -- 277 O 1.107 632 O 1.066 301 O 1.047 + 299 O 0.977 + 293 14 Si 4.269 -- 295 O 1.094 303 O 1.081 301 O 1.054 + 297 O 1.002 + 294 8 O 2.321 -- 14 Si 1.048 314 Si 1.024 + 295 8 O 2.361 -- 293 Si 1.094 313 Si 1.007 + 296 8 O 2.361 -- 14 Si 1.085 298 Si 1.015 + 297 8 O 2.319 -- 628 Si 1.060 293 Si 1.002 + 298 14 Si 4.289 -- 250 O 1.166 300 O 1.062 296 O 1.015 + 303 O 1.002 + 299 8 O 2.322 -- 411 Si 1.093 292 Si 0.977 + 300 8 O 2.359 -- 298 Si 1.062 410 Si 1.037 + 301 8 O 2.362 -- 293 Si 1.054 292 Si 1.047 + 302 8 O 2.331 -- 267 Si 1.085 244 Si 0.981 + 303 8 O 2.340 -- 293 Si 1.081 298 Si 1.002 + 304 14 Si 4.116 -- 289 O 1.110 265 O 1.090 290 O 1.016 + 287 H 0.855 + 305 14 Si 4.151 -- 309 O 1.071 289 O 1.069 307 O 1.064 + 816 H 0.867 + 306 1 H 0.960 -- 311 Si 0.831 + 307 8 O 2.408 -- 310 Si 1.127 305 Si 1.064 + 308 1 H 0.938 -- 286 Si 0.813 + 309 8 O 2.400 -- 286 Si 1.115 305 Si 1.071 + 310 14 Si 4.163 -- 307 O 1.127 312 O 1.103 270 O 1.006 + 817 H 0.873 + 311 14 Si 3.835 -- 312 O 1.076 643 O 1.019 269 H 0.832 + 306 H 0.831 + 312 8 O 2.383 -- 310 Si 1.103 311 Si 1.076 + 313 14 Si 4.252 -- 282 O 1.132 316 O 1.050 646 O 1.037 + 295 O 1.007 + 314 14 Si 4.269 -- 281 O 1.131 315 O 1.103 294 O 1.024 + 316 O 0.978 + 315 8 O 2.322 -- 314 Si 1.103 256 Si 0.961 + 316 8 O 2.279 -- 313 Si 1.050 314 Si 0.978 + 317 14 Si 3.759 -- 324 O 1.077 327 O 0.953 152 H 0.834 + 326 H 0.829 + 318 8 O 2.374 -- 349 Si 1.138 322 Si 1.003 + 319 8 O 2.396 -- 323 Si 1.083 322 Si 1.065 + 320 1 H 0.969 -- 346 Si 0.840 + 321 1 H 0.997 -- 323 Si 0.848 + 322 14 Si 4.263 -- 333 O 1.173 319 O 1.065 318 O 1.003 + 363 O 0.981 + 323 14 Si 4.092 -- 325 O 1.129 319 O 1.083 328 O 0.964 + 321 H 0.848 + 324 8 O 2.429 -- 355 Si 1.129 317 Si 1.077 + 325 8 O 2.398 -- 323 Si 1.129 354 Si 1.025 + 326 1 H 0.960 -- 317 Si 0.829 + 327 8 O 2.352 -- 135 Si 1.156 317 Si 0.953 + 328 8 O 2.372 -- 359 Si 1.159 323 Si 0.964 + 329 14 Si 3.793 -- 331 O 1.061 334 O 1.000 347 H 0.833 + 348 H 0.827 + 330 8 O 2.429 -- 351 Si 1.134 346 Si 1.072 + 331 8 O 2.392 -- 350 Si 1.099 329 Si 1.061 + 332 1 H 0.969 -- 346 Si 0.834 + 333 8 O 2.362 -- 322 Si 1.173 346 Si 0.946 + 334 8 O 2.383 -- 405 Si 1.148 329 Si 1.000 + 335 14 Si 3.865 -- 402 O 1.074 344 O 1.057 808 H 0.852 + 343 H 0.828 + 336 14 Si 4.119 -- 344 O 1.146 341 O 1.023 338 O 1.020 + 345 H 0.848 + 337 8 O 2.432 -- 355 Si 1.171 342 Si 1.038 + 338 8 O 2.394 -- 354 Si 1.128 336 Si 1.020 + 339 1 H 0.965 -- 342 Si 0.835 + 340 8 O 2.364 -- 127 Si 1.144 342 Si 0.980 + 341 8 O 2.415 -- 398 Si 1.155 336 Si 1.023 + 342 14 Si 3.759 -- 337 O 1.038 340 O 0.980 125 H 0.840 + 339 H 0.835 + 343 1 H 0.934 -- 335 Si 0.828 + 344 8 O 2.423 -- 336 Si 1.146 335 Si 1.057 + 345 1 H 0.996 -- 336 Si 0.848 + 346 14 Si 3.759 -- 330 O 1.072 333 O 0.946 320 H 0.840 + 332 H 0.834 + 347 1 H 0.960 -- 329 Si 0.833 + 348 1 H 0.959 -- 329 Si 0.827 + 349 14 Si 4.142 -- 318 O 1.138 252 O 1.136 413 O 0.940 + 809 H 0.864 + 350 14 Si 4.310 -- 353 O 1.121 233 O 1.099 331 O 1.099 + 419 O 0.940 + 351 14 Si 4.170 -- 330 O 1.134 232 O 1.134 353 O 0.963 + 352 H 0.854 + 352 1 H 0.996 -- 351 Si 0.854 + 353 8 O 2.321 -- 350 Si 1.121 351 Si 0.963 + 354 14 Si 4.301 -- 357 O 1.144 338 O 1.128 325 O 1.025 + 423 O 0.969 + 355 14 Si 4.172 -- 337 O 1.171 324 O 1.129 357 O 0.935 + 356 H 0.853 + 356 1 H 0.995 -- 355 Si 0.853 + 357 8 O 2.315 -- 354 Si 1.144 355 Si 0.935 + 358 14 Si 4.222 -- 209 O 1.117 381 O 1.067 379 O 1.033 + 382 O 0.987 + 359 14 Si 4.289 -- 328 O 1.159 361 O 1.052 381 O 1.032 + 364 O 1.001 + 360 8 O 2.322 -- 411 Si 1.096 377 Si 0.974 + 361 8 O 2.359 -- 359 Si 1.052 410 Si 1.046 + 362 8 O 2.361 -- 377 Si 1.053 378 Si 1.047 + 363 8 O 2.331 -- 404 Si 1.085 322 Si 0.981 + 364 8 O 2.340 -- 378 Si 1.081 359 Si 1.001 + 365 14 Si 4.116 -- 374 O 1.109 402 O 1.089 375 O 1.018 + 372 H 0.855 + 366 14 Si 4.151 -- 370 O 1.070 374 O 1.070 368 O 1.064 + 807 H 0.867 + 367 1 H 0.960 -- 415 Si 0.831 + 368 8 O 2.408 -- 414 Si 1.127 366 Si 1.064 + 369 1 H 0.938 -- 371 Si 0.812 + 370 8 O 2.400 -- 371 Si 1.115 366 Si 1.070 + 371 14 Si 3.848 -- 370 O 1.115 376 O 1.018 373 H 0.823 + 369 H 0.812 + 372 1 H 0.994 -- 365 Si 0.855 + 373 1 H 0.943 -- 371 Si 0.823 + 374 8 O 2.404 -- 365 Si 1.109 366 Si 1.070 + 375 8 O 2.382 -- 390 Si 1.126 365 Si 1.018 + 376 8 O 2.352 -- 688 Si 1.104 371 Si 1.018 + 377 14 Si 4.216 -- 388 O 1.106 685 O 1.065 362 O 1.053 + 360 O 0.974 + 378 14 Si 4.269 -- 380 O 1.096 364 O 1.081 362 O 1.047 + 383 O 1.006 + 379 8 O 2.322 -- 422 Si 1.038 358 Si 1.033 + 380 8 O 2.362 -- 378 Si 1.096 421 Si 1.005 + 381 8 O 2.360 -- 358 Si 1.067 359 Si 1.032 + 382 8 O 2.323 -- 187 Si 1.069 358 Si 0.987 + 383 8 O 2.321 -- 681 Si 1.057 378 Si 1.006 + 384 14 Si 4.086 -- 409 O 1.102 386 O 1.036 389 O 1.031 + 408 H 0.848 + 385 8 O 2.321 -- 418 Si 1.058 404 Si 1.014 + 386 8 O 2.381 -- 417 Si 1.098 384 Si 1.036 + 387 8 O 2.368 -- 404 Si 1.146 405 Si 0.963 + 388 8 O 2.333 -- 377 Si 1.106 404 Si 0.962 + 389 8 O 2.357 -- 727 Si 1.082 384 Si 1.031 + 390 14 Si 4.103 -- 375 O 1.126 724 O 1.077 401 O 1.009 + 399 H 0.854 + 391 14 Si 4.310 -- 401 O 1.128 403 O 1.104 396 O 1.042 + 393 O 0.987 + 392 8 O 2.336 -- 422 Si 1.125 397 Si 0.960 + 393 8 O 2.372 -- 421 Si 1.126 391 Si 0.987 + 394 8 O 2.387 -- 397 Si 1.149 398 Si 0.990 + 395 8 O 2.336 -- 174 Si 1.075 397 Si 0.997 + 396 8 O 2.368 -- 720 Si 1.083 391 Si 1.042 + 397 14 Si 4.247 -- 394 O 1.149 172 O 1.114 395 O 0.997 + 392 O 0.960 + 398 14 Si 4.090 -- 341 O 1.155 403 O 1.014 394 O 0.990 + 400 H 0.854 + 399 1 H 0.995 -- 390 Si 0.854 + 400 1 H 0.999 -- 398 Si 0.854 + 401 8 O 2.384 -- 391 Si 1.128 390 Si 1.009 + 402 8 O 2.377 -- 365 Si 1.089 335 Si 1.074 + 403 8 O 2.361 -- 391 Si 1.104 398 Si 1.014 + 404 14 Si 4.225 -- 387 O 1.146 363 O 1.085 385 O 1.014 + 388 O 0.962 + 405 14 Si 4.316 -- 334 O 1.148 407 O 1.133 409 O 1.019 + 387 O 0.963 + 406 1 H 0.956 -- 415 Si 0.832 + 407 8 O 2.375 -- 405 Si 1.133 414 Si 1.006 + 408 1 H 0.996 -- 384 Si 0.848 + 409 8 O 2.363 -- 384 Si 1.102 405 Si 1.019 + 410 14 Si 4.271 -- 413 O 1.138 361 O 1.046 300 O 1.037 + 412 O 1.023 + 411 14 Si 4.258 -- 360 O 1.096 299 O 1.093 412 O 1.030 + 735 O 1.004 + 412 8 O 2.312 -- 411 Si 1.030 410 Si 1.023 + 413 8 O 2.308 -- 410 Si 1.138 349 Si 0.940 + 414 14 Si 4.163 -- 368 O 1.127 416 O 1.103 407 O 1.006 + 806 H 0.873 + 415 14 Si 3.835 -- 416 O 1.076 739 O 1.019 406 H 0.832 + 367 H 0.831 + 416 8 O 2.383 -- 414 Si 1.103 415 Si 1.076 + 417 14 Si 4.277 -- 386 O 1.098 275 O 1.097 420 O 1.030 + 742 O 1.008 + 418 14 Si 4.271 -- 419 O 1.120 385 O 1.058 274 O 1.056 + 420 O 1.006 + 419 8 O 2.316 -- 418 Si 1.120 350 Si 0.940 + 420 8 O 2.287 -- 417 Si 1.030 418 Si 1.006 + 421 14 Si 4.252 -- 393 O 1.126 424 O 1.055 746 O 1.041 + 380 O 1.005 + 422 14 Si 4.269 -- 392 O 1.125 423 O 1.094 379 O 1.038 + 424 O 0.978 + 423 8 O 2.321 -- 422 Si 1.094 354 Si 0.969 + 424 8 O 2.284 -- 421 Si 1.055 422 Si 0.978 + 425 14 Si 3.853 -- 430 O 1.081 87 O 1.060 427 H 0.824 + 441 H 0.811 + 426 1 H 0.988 -- 437 Si 0.850 + 427 1 H 0.944 -- 425 Si 0.824 + 428 8 O 2.400 -- 437 Si 1.108 438 Si 1.070 + 429 8 O 2.377 -- 461 Si 1.096 82 Si 1.043 + 430 8 O 2.379 -- 438 Si 1.092 425 Si 1.081 + 431 8 O 2.318 -- 433 Si 1.035 468 Si 1.033 + 432 8 O 2.354 -- 433 Si 1.065 26 Si 1.030 + 433 14 Si 4.242 -- 478 O 1.142 432 O 1.065 431 O 1.035 + 626 O 0.973 + 434 8 O 2.362 -- 26 Si 1.065 555 Si 1.038 + 435 8 O 2.342 -- 24 Si 1.101 449 Si 0.975 + 436 8 O 2.343 -- 26 Si 1.119 476 Si 0.992 + 437 14 Si 4.121 -- 428 O 1.108 474 O 1.083 447 O 1.029 + 426 H 0.850 + 438 14 Si 4.180 -- 430 O 1.092 440 O 1.079 428 O 1.070 + 798 H 0.871 + 439 1 H 0.941 -- 471 Si 0.816 + 440 8 O 2.410 -- 470 Si 1.112 438 Si 1.079 + 441 1 H 0.938 -- 425 Si 0.811 + 442 14 Si 4.266 -- 492 O 1.130 465 O 1.129 613 O 1.003 + 463 O 0.967 + 443 14 Si 4.103 -- 448 O 1.118 467 O 1.052 465 O 1.006 + 445 H 0.856 + 444 1 H 0.994 -- 461 Si 0.853 + 445 1 H 0.999 -- 443 Si 0.856 + 446 8 O 2.383 -- 462 Si 1.131 461 Si 1.006 + 447 8 O 2.380 -- 461 Si 1.113 437 Si 1.029 + 448 8 O 2.373 -- 443 Si 1.118 490 Si 1.037 + 449 14 Si 4.242 -- 458 O 1.119 488 O 1.110 456 O 1.012 + 435 O 0.975 + 450 14 Si 4.317 -- 452 O 1.139 454 O 1.099 460 O 1.051 + 458 O 0.983 + 451 1 H 0.937 -- 471 Si 0.816 + 452 8 O 2.376 -- 450 Si 1.139 470 Si 1.000 + 453 1 H 0.994 -- 455 Si 0.846 + 454 8 O 2.344 -- 450 Si 1.099 486 Si 1.028 + 455 14 Si 4.086 -- 460 O 1.069 100 O 1.060 457 O 1.042 + 453 H 0.846 + 456 8 O 2.317 -- 548 Si 1.055 449 Si 1.012 + 457 8 O 2.381 -- 547 Si 1.091 455 Si 1.042 + 458 8 O 2.357 -- 449 Si 1.119 450 Si 0.983 + 459 8 O 2.332 -- 24 Si 1.055 95 Si 1.011 + 460 8 O 2.363 -- 455 Si 1.069 450 Si 1.051 + 461 14 Si 4.105 -- 447 O 1.113 429 O 1.096 446 O 1.006 + 444 H 0.853 + 462 14 Si 4.312 -- 446 O 1.131 467 O 1.074 94 O 1.061 + 464 O 0.999 + 463 8 O 2.331 -- 468 Si 1.112 442 Si 0.967 + 464 8 O 2.376 -- 28 Si 1.119 462 Si 0.999 + 465 8 O 2.381 -- 442 Si 1.129 443 Si 1.006 + 466 8 O 2.340 -- 88 Si 1.039 589 Si 1.036 + 467 8 O 2.368 -- 462 Si 1.074 443 Si 1.052 + 468 14 Si 4.293 -- 495 O 1.124 463 O 1.112 431 O 1.033 + 469 O 0.984 + 469 8 O 2.332 -- 28 Si 1.090 468 Si 0.984 + 470 14 Si 4.136 -- 440 O 1.112 473 O 1.087 452 O 1.000 + 801 H 0.867 + 471 14 Si 3.827 -- 473 O 1.083 472 O 1.030 451 H 0.816 + 439 H 0.816 + 472 8 O 2.349 -- 115 Si 1.092 471 Si 1.030 + 473 8 O 2.383 -- 470 Si 1.087 471 Si 1.083 + 474 8 O 2.397 -- 489 Si 1.086 437 Si 1.083 + 475 14 Si 4.067 -- 480 O 1.099 479 O 1.034 488 O 1.013 + 481 H 0.853 + 476 14 Si 4.152 -- 477 O 1.131 480 O 1.098 436 O 0.992 + 797 H 0.862 + 477 8 O 2.428 -- 476 Si 1.131 493 Si 1.067 + 478 8 O 2.380 -- 433 Si 1.142 667 Si 0.977 + 479 8 O 2.401 -- 586 Si 1.138 475 Si 1.034 + 480 8 O 2.423 -- 475 Si 1.099 476 Si 1.098 + 481 1 H 0.999 -- 475 Si 0.853 + 482 1 H 0.904 -- 489 Si 0.796 + 483 8 O 2.414 -- 490 Si 1.130 489 Si 1.073 + 484 1 H 0.918 -- 489 Si 0.804 + 485 1 H 0.930 -- 486 Si 0.822 + 486 14 Si 3.858 -- 487 O 1.099 454 O 1.028 799 H 0.843 + 485 H 0.822 + 487 8 O 2.424 -- 580 Si 1.110 486 Si 1.099 + 488 8 O 2.381 -- 449 Si 1.110 475 Si 1.013 + 489 14 Si 3.818 -- 474 O 1.086 483 O 1.073 484 H 0.804 + 482 H 0.796 + 490 14 Si 4.176 -- 483 O 1.130 491 O 1.065 448 O 1.037 + 790 H 0.870 + 491 8 O 2.427 -- 493 Si 1.135 490 Si 1.065 + 492 8 O 2.381 -- 442 Si 1.130 648 Si 0.993 + 493 14 Si 4.097 -- 491 O 1.135 477 O 1.067 495 O 0.973 + 494 H 0.855 + 494 1 H 0.998 -- 493 Si 0.855 + 495 8 O 2.340 -- 468 Si 1.124 493 Si 0.973 + 496 14 Si 4.086 -- 501 O 1.069 186 O 1.060 498 O 1.043 + 520 H 0.846 + 497 8 O 2.316 -- 548 Si 1.052 516 Si 1.014 + 498 8 O 2.381 -- 547 Si 1.090 496 Si 1.043 + 499 8 O 2.357 -- 516 Si 1.120 517 Si 0.981 + 500 8 O 2.333 -- 540 Si 1.059 181 Si 1.008 + 501 8 O 2.363 -- 496 Si 1.069 517 Si 1.051 + 502 14 Si 4.105 -- 514 O 1.112 538 O 1.095 513 O 1.008 + 511 H 0.853 + 503 14 Si 4.311 -- 513 O 1.128 508 O 1.074 180 O 1.062 + 505 O 0.999 + 504 8 O 2.331 -- 552 Si 1.112 509 Si 0.967 + 505 8 O 2.375 -- 551 Si 1.117 503 Si 0.999 + 506 8 O 2.381 -- 509 Si 1.127 510 Si 1.008 + 507 8 O 2.338 -- 174 Si 1.038 719 Si 1.037 + 508 8 O 2.368 -- 503 Si 1.074 510 Si 1.051 + 509 14 Si 4.265 -- 567 O 1.127 506 O 1.127 717 O 1.006 + 504 O 0.967 + 510 14 Si 4.103 -- 515 O 1.117 508 O 1.051 506 O 1.008 + 512 H 0.856 + 511 1 H 0.993 -- 502 Si 0.853 + 512 1 H 0.999 -- 510 Si 0.856 + 513 8 O 2.382 -- 503 Si 1.128 502 Si 1.008 + 514 8 O 2.380 -- 502 Si 1.112 529 Si 1.030 + 515 8 O 2.373 -- 510 Si 1.117 565 Si 1.038 + 516 14 Si 4.242 -- 499 O 1.120 563 O 1.111 497 O 1.014 + 527 O 0.970 + 517 14 Si 4.317 -- 519 O 1.139 521 O 1.100 501 O 1.051 + 499 O 0.981 + 518 1 H 0.937 -- 558 Si 0.816 + 519 8 O 2.376 -- 517 Si 1.139 557 Si 1.000 + 520 1 H 0.994 -- 496 Si 0.846 + 521 8 O 2.344 -- 517 Si 1.100 561 Si 1.028 + 522 14 Si 4.241 -- 579 O 1.137 544 O 1.055 542 O 1.031 + 704 O 0.991 + 523 14 Si 4.291 -- 528 O 1.125 525 O 1.072 544 O 1.039 + 546 O 1.020 + 524 8 O 2.316 -- 22 Si 1.078 540 Si 0.987 + 525 8 O 2.362 -- 523 Si 1.072 555 Si 1.031 + 526 8 O 2.359 -- 541 Si 1.053 540 Si 1.046 + 527 8 O 2.341 -- 540 Si 1.105 516 Si 0.970 + 528 8 O 2.346 -- 523 Si 1.125 577 Si 0.988 + 529 14 Si 4.121 -- 537 O 1.107 575 O 1.083 514 O 1.030 + 535 H 0.849 + 530 14 Si 4.180 -- 539 O 1.092 532 O 1.079 537 O 1.070 + 802 H 0.871 + 531 1 H 0.941 -- 558 Si 0.816 + 532 8 O 2.410 -- 557 Si 1.112 530 Si 1.079 + 533 1 H 0.938 -- 534 Si 0.811 + 534 14 Si 3.852 -- 539 O 1.081 197 O 1.060 536 H 0.824 + 533 H 0.811 + 535 1 H 0.988 -- 529 Si 0.849 + 536 1 H 0.944 -- 534 Si 0.824 + 537 8 O 2.400 -- 529 Si 1.107 530 Si 1.070 + 538 8 O 2.376 -- 502 Si 1.095 192 Si 1.044 + 539 8 O 2.379 -- 530 Si 1.092 534 Si 1.081 + 540 14 Si 4.217 -- 527 O 1.105 500 O 1.059 526 O 1.046 + 524 O 0.987 + 541 14 Si 4.268 -- 543 O 1.098 526 O 1.053 546 O 1.049 + 191 O 1.032 + 542 8 O 2.319 -- 552 Si 1.036 522 Si 1.031 + 543 8 O 2.363 -- 541 Si 1.098 551 Si 1.005 + 544 8 O 2.352 -- 522 Si 1.055 523 Si 1.039 + 545 8 O 2.326 -- 187 Si 1.034 680 Si 1.025 + 546 8 O 2.324 -- 541 Si 1.049 523 Si 1.020 + 547 14 Si 4.277 -- 457 O 1.091 498 O 1.090 549 O 1.059 + 550 O 0.991 + 548 14 Si 4.290 -- 582 O 1.130 456 O 1.055 497 O 1.052 + 549 O 1.014 + 549 8 O 2.329 -- 547 Si 1.059 548 Si 1.014 + 550 8 O 2.288 -- 212 Si 1.045 547 Si 0.991 + 551 14 Si 4.255 -- 505 O 1.117 553 O 1.092 554 O 1.013 + 543 O 1.005 + 552 14 Si 4.292 -- 585 O 1.122 504 O 1.112 542 O 1.036 + 553 O 0.981 + 553 8 O 2.332 -- 551 Si 1.092 552 Si 0.981 + 554 8 O 2.287 -- 216 Si 1.023 551 Si 1.013 + 555 14 Si 4.282 -- 587 O 1.171 434 O 1.038 525 O 1.031 + 556 O 1.007 + 556 8 O 2.308 -- 22 Si 1.048 555 Si 1.007 + 557 14 Si 4.136 -- 532 O 1.112 560 O 1.087 519 O 1.000 + 803 H 0.867 + 558 14 Si 3.827 -- 560 O 1.083 559 O 1.030 518 H 0.816 + 531 H 0.816 + 559 8 O 2.349 -- 220 Si 1.093 558 Si 1.030 + 560 8 O 2.383 -- 557 Si 1.087 558 Si 1.083 + 561 14 Si 3.858 -- 562 O 1.099 521 O 1.028 800 H 0.843 + 571 H 0.822 + 562 8 O 2.424 -- 580 Si 1.110 561 Si 1.099 + 563 8 O 2.382 -- 516 Si 1.111 576 Si 1.011 + 564 14 Si 3.817 -- 575 O 1.086 569 O 1.075 570 H 0.802 + 568 H 0.794 + 565 14 Si 4.176 -- 569 O 1.128 566 O 1.066 515 O 1.038 + 795 H 0.870 + 566 8 O 2.427 -- 583 Si 1.134 565 Si 1.066 + 567 8 O 2.381 -- 509 Si 1.127 767 Si 0.995 + 568 1 H 0.902 -- 564 Si 0.794 + 569 8 O 2.414 -- 565 Si 1.128 564 Si 1.075 + 570 1 H 0.916 -- 564 Si 0.802 + 571 1 H 0.930 -- 561 Si 0.822 + 572 8 O 2.400 -- 586 Si 1.138 576 Si 1.034 + 573 8 O 2.423 -- 576 Si 1.100 577 Si 1.097 + 574 1 H 0.999 -- 576 Si 0.853 + 575 8 O 2.397 -- 564 Si 1.086 529 Si 1.083 + 576 14 Si 4.067 -- 573 O 1.100 572 O 1.034 563 O 1.011 + 574 H 0.853 + 577 14 Si 4.153 -- 578 O 1.133 573 O 1.097 528 O 0.988 + 796 H 0.866 + 578 8 O 2.429 -- 577 Si 1.133 583 Si 1.066 + 579 8 O 2.379 -- 522 Si 1.137 748 Si 0.981 + 580 14 Si 4.105 -- 487 O 1.110 562 O 1.110 582 O 0.959 + 581 H 0.845 + 581 1 H 0.985 -- 580 Si 0.845 + 582 8 O 2.334 -- 548 Si 1.130 580 Si 0.959 + 583 14 Si 4.098 -- 566 O 1.134 578 O 1.066 585 O 0.975 + 584 H 0.855 + 584 1 H 0.998 -- 583 Si 0.855 + 585 8 O 2.339 -- 552 Si 1.122 583 Si 0.975 + 586 14 Si 4.143 -- 479 O 1.138 572 O 1.138 587 O 0.943 + 588 H 0.855 + 587 8 O 2.366 -- 555 Si 1.171 586 Si 0.943 + 588 1 H 0.997 -- 586 Si 0.855 + 589 14 Si 4.245 -- 612 O 1.141 613 O 1.085 466 O 1.036 + 610 O 0.952 + 590 14 Si 4.080 -- 285 O 1.082 595 O 1.073 612 O 1.001 + 592 H 0.854 + 591 1 H 0.989 -- 608 Si 0.850 + 592 1 H 1.000 -- 590 Si 0.854 + 593 8 O 2.375 -- 609 Si 1.120 608 Si 1.011 + 594 8 O 2.368 -- 279 Si 1.078 634 Si 1.052 + 595 8 O 2.355 -- 590 Si 1.073 609 Si 1.042 + 596 14 Si 4.218 -- 605 O 1.136 606 O 1.054 603 O 1.015 + 632 O 0.994 + 597 14 Si 4.295 -- 599 O 1.126 278 O 1.082 601 O 1.077 + 605 O 0.968 + 598 1 H 0.932 -- 641 Si 0.813 + 599 8 O 2.356 -- 597 Si 1.126 640 Si 0.974 + 600 1 H 0.992 -- 602 Si 0.845 + 601 8 O 2.348 -- 597 Si 1.077 602 Si 1.028 + 602 14 Si 4.107 -- 607 O 1.113 604 O 1.052 601 O 1.028 + 600 H 0.845 + 603 8 O 2.312 -- 741 Si 1.046 596 Si 1.015 + 604 8 O 2.380 -- 740 Si 1.082 602 Si 1.052 + 605 8 O 2.363 -- 596 Si 1.136 597 Si 0.968 + 606 8 O 2.351 -- 596 Si 1.054 621 Si 1.030 + 607 8 O 2.382 -- 602 Si 1.113 653 Si 1.048 + 608 14 Si 4.113 -- 651 O 1.128 619 O 1.079 593 O 1.011 + 591 H 0.850 + 609 14 Si 4.326 -- 593 O 1.120 614 O 1.103 595 O 1.042 + 611 O 1.014 + 610 8 O 2.327 -- 645 Si 1.123 589 Si 0.952 + 611 8 O 2.373 -- 644 Si 1.103 609 Si 1.014 + 612 8 O 2.390 -- 589 Si 1.141 590 Si 1.001 + 613 8 O 2.352 -- 589 Si 1.085 442 Si 1.003 + 614 8 O 2.366 -- 609 Si 1.103 649 Si 1.044 + 615 14 Si 3.857 -- 620 O 1.095 639 O 1.047 617 H 0.827 + 638 H 0.813 + 616 1 H 0.995 -- 634 Si 0.854 + 617 1 H 0.948 -- 615 Si 0.827 + 618 8 O 2.382 -- 634 Si 1.092 635 Si 1.047 + 619 8 O 2.382 -- 608 Si 1.079 634 Si 1.065 + 620 8 O 2.380 -- 615 Si 1.095 672 Si 1.079 + 621 14 Si 4.243 -- 670 O 1.158 631 O 1.041 606 O 1.030 + 629 O 0.985 + 622 14 Si 4.292 -- 627 O 1.108 624 O 1.099 631 O 1.057 + 633 O 0.992 + 623 8 O 2.306 -- 16 Si 1.045 645 Si 1.012 + 624 8 O 2.364 -- 622 Si 1.099 644 Si 1.007 + 625 8 O 2.354 -- 16 Si 1.073 628 Si 1.019 + 626 8 O 2.346 -- 16 Si 1.105 433 Si 0.973 + 627 8 O 2.346 -- 622 Si 1.108 668 Si 1.005 + 628 14 Si 4.266 -- 633 O 1.081 630 O 1.071 297 O 1.060 + 625 O 1.019 + 629 8 O 2.326 -- 733 Si 1.090 621 Si 0.985 + 630 8 O 2.362 -- 628 Si 1.071 732 Si 1.029 + 631 8 O 2.356 -- 622 Si 1.057 621 Si 1.041 + 632 8 O 2.326 -- 292 Si 1.066 596 Si 0.994 + 633 8 O 2.328 -- 628 Si 1.081 622 Si 0.992 + 634 14 Si 4.102 -- 618 O 1.092 619 O 1.065 594 O 1.052 + 616 H 0.854 + 635 14 Si 4.321 -- 291 O 1.105 639 O 1.083 618 O 1.047 + 637 O 1.034 + 636 1 H 0.937 -- 641 Si 0.813 + 637 8 O 2.366 -- 640 Si 1.077 635 Si 1.034 + 638 1 H 0.940 -- 615 Si 0.813 + 639 8 O 2.358 -- 635 Si 1.083 615 Si 1.047 + 640 14 Si 4.298 -- 642 O 1.110 643 O 1.099 637 O 1.077 + 599 O 0.974 + 641 14 Si 3.835 -- 676 O 1.112 642 O 1.016 636 H 0.813 + 598 H 0.813 + 642 8 O 2.352 -- 640 Si 1.110 641 Si 1.016 + 643 8 O 2.343 -- 640 Si 1.099 311 Si 1.019 + 644 14 Si 4.285 -- 678 O 1.159 611 O 1.103 624 O 1.007 + 647 O 0.980 + 645 14 Si 4.263 -- 610 O 1.123 647 O 1.076 646 O 1.018 + 623 O 1.012 + 646 8 O 2.314 -- 313 Si 1.037 645 Si 1.018 + 647 8 O 2.308 -- 645 Si 1.076 644 Si 0.980 + 648 14 Si 4.078 -- 659 O 1.145 658 O 1.014 492 O 0.993 + 660 H 0.853 + 649 14 Si 3.859 -- 659 O 1.069 614 O 1.044 792 H 0.841 + 650 H 0.830 + 650 1 H 0.940 -- 649 Si 0.830 + 651 8 O 2.389 -- 608 Si 1.128 671 Si 1.031 + 652 14 Si 4.072 -- 656 O 1.153 655 O 1.046 670 O 0.958 + 657 H 0.853 + 653 14 Si 4.174 -- 654 O 1.150 607 O 1.048 656 O 1.036 + 788 H 0.869 + 654 8 O 2.413 -- 653 Si 1.150 674 Si 1.036 + 655 8 O 2.389 -- 780 Si 1.115 652 Si 1.046 + 656 8 O 2.413 -- 652 Si 1.153 653 Si 1.036 + 657 1 H 0.999 -- 652 Si 0.853 + 658 8 O 2.400 -- 677 Si 1.158 648 Si 1.014 + 659 8 O 2.427 -- 648 Si 1.145 649 Si 1.069 + 660 1 H 0.999 -- 648 Si 0.853 + 661 1 H 0.925 -- 671 Si 0.811 + 662 8 O 2.406 -- 671 Si 1.123 672 Si 1.074 + 663 1 H 0.932 -- 671 Si 0.813 + 664 8 O 2.394 -- 677 Si 1.102 667 Si 1.064 + 665 8 O 2.423 -- 667 Si 1.103 668 Si 1.093 + 666 1 H 0.999 -- 667 Si 0.853 + 667 14 Si 4.062 -- 665 O 1.103 664 O 1.064 478 O 0.977 + 666 H 0.853 + 668 14 Si 4.150 -- 669 O 1.115 665 O 1.093 627 O 1.005 + 791 H 0.867 + 669 8 O 2.433 -- 668 Si 1.115 774 Si 1.087 + 670 8 O 2.376 -- 621 Si 1.158 652 Si 0.958 + 671 14 Si 3.834 -- 662 O 1.123 651 O 1.031 663 H 0.813 + 661 H 0.811 + 672 14 Si 4.188 -- 673 O 1.091 620 O 1.079 662 O 1.074 + 789 H 0.871 + 673 8 O 2.410 -- 674 Si 1.094 672 Si 1.091 + 674 14 Si 4.121 -- 673 O 1.094 676 O 1.060 654 O 1.036 + 675 H 0.856 + 675 1 H 0.998 -- 674 Si 0.856 + 676 8 O 2.390 -- 641 Si 1.112 674 Si 1.060 + 677 14 Si 4.146 -- 658 O 1.158 664 O 1.102 678 O 0.960 + 679 H 0.857 + 678 8 O 2.371 -- 644 Si 1.159 677 Si 0.960 + 679 1 H 0.999 -- 677 Si 0.857 + 680 14 Si 4.215 -- 704 O 1.085 703 O 1.055 701 O 1.031 + 545 O 1.025 + 681 14 Si 4.267 -- 686 O 1.075 683 O 1.060 383 O 1.057 + 703 O 1.040 + 682 8 O 2.327 -- 733 Si 1.092 699 Si 0.983 + 683 8 O 2.362 -- 681 Si 1.060 732 Si 1.040 + 684 8 O 2.356 -- 700 Si 1.052 699 Si 1.045 + 685 8 O 2.327 -- 377 Si 1.065 726 Si 0.995 + 686 8 O 2.329 -- 681 Si 1.075 700 Si 0.998 + 687 14 Si 4.102 -- 696 O 1.091 697 O 1.065 724 O 1.053 + 694 H 0.854 + 688 14 Si 4.321 -- 376 O 1.104 692 O 1.082 696 O 1.047 + 690 O 1.034 + 689 1 H 0.937 -- 737 Si 0.812 + 690 8 O 2.366 -- 736 Si 1.077 688 Si 1.034 + 691 1 H 0.939 -- 693 Si 0.812 + 692 8 O 2.358 -- 688 Si 1.082 693 Si 1.047 + 693 14 Si 3.856 -- 698 O 1.095 692 O 1.047 695 H 0.827 + 691 H 0.812 + 694 1 H 0.995 -- 687 Si 0.854 + 695 1 H 0.948 -- 693 Si 0.827 + 696 8 O 2.382 -- 687 Si 1.091 688 Si 1.047 + 697 8 O 2.382 -- 712 Si 1.079 687 Si 1.065 + 698 8 O 2.380 -- 693 Si 1.095 753 Si 1.078 + 699 14 Si 4.243 -- 751 O 1.156 684 O 1.045 710 O 1.030 + 682 O 0.983 + 700 14 Si 4.292 -- 705 O 1.105 702 O 1.100 684 O 1.052 + 686 O 0.998 + 701 8 O 2.313 -- 680 Si 1.031 745 Si 1.031 + 702 8 O 2.364 -- 700 Si 1.100 744 Si 1.006 + 703 8 O 2.357 -- 680 Si 1.055 681 Si 1.040 + 704 8 O 2.344 -- 680 Si 1.085 522 Si 0.991 + 705 8 O 2.346 -- 700 Si 1.105 749 Si 1.008 + 706 14 Si 4.108 -- 711 O 1.113 708 O 1.052 731 O 1.029 + 730 H 0.845 + 707 8 O 2.312 -- 741 Si 1.048 726 Si 1.014 + 708 8 O 2.380 -- 740 Si 1.083 706 Si 1.052 + 709 8 O 2.363 -- 726 Si 1.135 727 Si 0.969 + 710 8 O 2.351 -- 726 Si 1.055 699 Si 1.030 + 711 8 O 2.382 -- 706 Si 1.113 772 Si 1.048 + 712 14 Si 4.113 -- 770 O 1.126 697 O 1.079 723 O 1.013 + 721 H 0.849 + 713 14 Si 4.326 -- 723 O 1.117 718 O 1.099 725 O 1.044 + 715 O 1.017 + 714 8 O 2.328 -- 745 Si 1.117 719 Si 0.959 + 715 8 O 2.372 -- 744 Si 1.098 713 Si 1.017 + 716 8 O 2.389 -- 719 Si 1.137 720 Si 1.004 + 717 8 O 2.352 -- 719 Si 1.081 509 Si 1.006 + 718 8 O 2.366 -- 713 Si 1.099 768 Si 1.048 + 719 14 Si 4.245 -- 716 O 1.137 717 O 1.081 507 O 1.037 + 714 O 0.959 + 720 14 Si 4.082 -- 396 O 1.083 725 O 1.071 716 O 1.004 + 722 H 0.854 + 721 1 H 0.988 -- 712 Si 0.849 + 722 1 H 0.999 -- 720 Si 0.854 + 723 8 O 2.375 -- 713 Si 1.117 712 Si 1.013 + 724 8 O 2.368 -- 390 Si 1.077 687 Si 1.053 + 725 8 O 2.356 -- 720 Si 1.071 713 Si 1.044 + 726 14 Si 4.218 -- 709 O 1.135 710 O 1.055 707 O 1.014 + 685 O 0.995 + 727 14 Si 4.295 -- 729 O 1.126 389 O 1.082 731 O 1.077 + 709 O 0.969 + 728 1 H 0.931 -- 737 Si 0.812 + 729 8 O 2.356 -- 727 Si 1.126 736 Si 0.975 + 730 1 H 0.992 -- 706 Si 0.845 + 731 8 O 2.348 -- 727 Si 1.077 706 Si 1.029 + 732 14 Si 4.250 -- 734 O 1.119 683 O 1.040 735 O 1.035 + 630 O 1.029 + 733 14 Si 4.289 -- 776 O 1.117 682 O 1.092 629 O 1.090 + 734 O 0.949 + 734 8 O 2.327 -- 732 Si 1.119 733 Si 0.949 + 735 8 O 2.291 -- 732 Si 1.035 411 Si 1.004 + 736 14 Si 4.298 -- 738 O 1.109 739 O 1.098 690 O 1.077 + 729 O 0.975 + 737 14 Si 3.835 -- 779 O 1.112 738 O 1.016 689 H 0.812 + 728 H 0.812 + 738 8 O 2.353 -- 736 Si 1.109 737 Si 1.016 + 739 8 O 2.343 -- 736 Si 1.098 415 Si 1.019 + 740 14 Si 4.305 -- 781 O 1.124 708 O 1.083 604 O 1.082 + 743 O 0.962 + 741 14 Si 4.267 -- 743 O 1.092 742 O 1.049 707 O 1.048 + 603 O 1.046 + 742 8 O 2.314 -- 741 Si 1.049 417 Si 1.008 + 743 8 O 2.307 -- 741 Si 1.092 740 Si 0.962 + 744 14 Si 4.285 -- 784 O 1.156 715 O 1.098 702 O 1.006 + 747 O 0.988 + 745 14 Si 4.264 -- 714 O 1.117 747 O 1.067 701 O 1.031 + 746 O 1.015 + 746 8 O 2.314 -- 421 Si 1.041 745 Si 1.015 + 747 8 O 2.308 -- 745 Si 1.067 744 Si 0.988 + 748 14 Si 4.064 -- 759 O 1.102 758 O 1.063 579 O 0.981 + 760 H 0.853 + 749 14 Si 4.151 -- 750 O 1.112 759 O 1.094 705 O 1.008 + 794 H 0.867 + 750 8 O 2.433 -- 749 Si 1.112 774 Si 1.091 + 751 8 O 2.376 -- 699 Si 1.156 771 Si 0.959 + 752 14 Si 3.834 -- 756 O 1.123 770 O 1.032 757 H 0.812 + 755 H 0.810 + 753 14 Si 4.188 -- 754 O 1.092 698 O 1.078 756 O 1.074 + 786 H 0.871 + 754 8 O 2.410 -- 777 Si 1.094 753 Si 1.092 + 755 1 H 0.924 -- 752 Si 0.810 + 756 8 O 2.406 -- 752 Si 1.123 753 Si 1.074 + 757 1 H 0.930 -- 752 Si 0.812 + 758 8 O 2.394 -- 783 Si 1.103 748 Si 1.063 + 759 8 O 2.423 -- 748 Si 1.102 749 Si 1.094 + 760 1 H 0.999 -- 748 Si 0.853 + 761 8 O 2.389 -- 780 Si 1.116 771 Si 1.045 + 762 8 O 2.413 -- 771 Si 1.153 772 Si 1.036 + 763 1 H 0.999 -- 771 Si 0.853 + 764 8 O 2.400 -- 783 Si 1.156 767 Si 1.016 + 765 8 O 2.427 -- 767 Si 1.142 768 Si 1.072 + 766 1 H 0.999 -- 767 Si 0.853 + 767 14 Si 4.078 -- 765 O 1.142 764 O 1.016 567 O 0.995 + 766 H 0.853 + 768 14 Si 3.857 -- 765 O 1.072 718 O 1.048 793 H 0.838 + 769 H 0.825 + 769 1 H 0.934 -- 768 Si 0.825 + 770 8 O 2.388 -- 712 Si 1.126 752 Si 1.032 + 771 14 Si 4.072 -- 762 O 1.153 761 O 1.045 751 O 0.959 + 763 H 0.853 + 772 14 Si 4.174 -- 773 O 1.150 711 O 1.048 762 O 1.036 + 787 H 0.869 + 773 8 O 2.413 -- 772 Si 1.150 777 Si 1.036 + 774 14 Si 4.089 -- 750 O 1.091 669 O 1.087 776 O 0.985 + 775 H 0.855 + 775 1 H 0.999 -- 774 Si 0.855 + 776 8 O 2.346 -- 733 Si 1.117 774 Si 0.985 + 777 14 Si 4.121 -- 754 O 1.094 779 O 1.060 773 O 1.036 + 778 H 0.856 + 778 1 H 0.998 -- 777 Si 0.856 + 779 8 O 2.390 -- 737 Si 1.112 777 Si 1.060 + 780 14 Si 4.153 -- 761 O 1.116 655 O 1.115 781 O 0.995 + 782 H 0.857 + 781 8 O 2.369 -- 740 Si 1.124 780 Si 0.995 + 782 1 H 0.998 -- 780 Si 0.857 + 783 14 Si 4.147 -- 764 O 1.156 758 O 1.103 784 O 0.962 + 785 H 0.857 + 784 8 O 2.370 -- 744 Si 1.156 783 Si 0.962 + 785 1 H 0.998 -- 783 Si 0.857 + 786 1 H 0.997 -- 753 Si 0.871 + 787 1 H 0.998 -- 772 Si 0.869 + 788 1 H 0.998 -- 653 Si 0.869 + 789 1 H 0.997 -- 672 Si 0.871 + 790 1 H 0.998 -- 490 Si 0.870 + 791 1 H 0.999 -- 668 Si 0.867 + 792 1 H 0.949 -- 649 Si 0.841 + 793 1 H 0.944 -- 768 Si 0.838 + 794 1 H 0.998 -- 749 Si 0.867 + 795 1 H 0.998 -- 565 Si 0.870 + 796 1 H 0.998 -- 577 Si 0.866 + 797 1 H 0.993 -- 476 Si 0.862 + 798 1 H 0.998 -- 438 Si 0.871 + 799 1 H 0.950 -- 486 Si 0.843 + 800 1 H 0.950 -- 561 Si 0.843 + 801 1 H 0.999 -- 470 Si 0.867 + 802 1 H 0.998 -- 530 Si 0.871 + 803 1 H 0.999 -- 557 Si 0.867 + 804 1 H 0.998 -- 160 Si 0.873 + 805 1 H 0.963 -- 142 Si 0.850 + 806 1 H 0.998 -- 414 Si 0.873 + 807 1 H 0.999 -- 366 Si 0.867 + 808 1 H 0.964 -- 335 Si 0.852 + 809 1 H 0.999 -- 349 Si 0.864 + 810 1 H 0.999 -- 155 Si 0.866 + 811 1 H 0.998 -- 73 Si 0.873 + 812 1 H 0.999 -- 154 Si 0.868 + 813 1 H 0.963 -- 52 Si 0.850 + 814 1 H 0.999 -- 72 Si 0.866 + 815 1 H 0.967 -- 237 Si 0.854 + 816 1 H 0.999 -- 305 Si 0.867 + 817 1 H 0.998 -- 310 Si 0.873 + --------------------------------------------------------------------------- + +Topologies differ in total number of bonds +Writing topology from bond orders to xtbtopo.mol + +MOs/occ written to file + + +molecular dipole: + x y z tot (Debye) + q only: 104.194 133.833 62.915 + full: 104.584 132.410 68.003 462.392 +molecular quadrupole (traceless): + xx xy yy xz yz zz + q only: -108.373 5229.252 3925.778 2454.124 3231.583 -3817.405 + q+dip: -25.446 5193.756 3496.732 2665.351 3471.710 -3471.286 + full: -46.805 5192.967 3492.272 2665.392 3452.328 -3445.467 + + + cube file module (SG, 7/16) + cube_pthr : 0.050 + cube_step : 0.500 + cube_boundoffset : 3.000 + non-zero P (%): 0.367 nmat: 32770 + Grid Boundaries (x y z) : + 52.961013919723868 66.432947051187966 36.796504519594329 + -0.58377727979905858 -0.58579928675240289 -2.7716077005783735 + Total # of points 1166400 + writing density.cub diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 1cf128d..ad25896 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -1112,3 +1112,4 @@ regressions: - loc_entry: XTB/basicXTB6.5.1/1448.out - loc_entry: XTB/basicXTB6.7.1/1768_sdf.out - loc_entry: XTB/basicXTB6.7.1/1768_xyz.out + - loc_entry: XTB/basicXTB6.7.1/moocc/1509.out