[0] MPI startup(): Intel(R) MPI Library, Version 2021.10 Build 20230619 (id: c2e19c2f3e) [0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved. [0] MPI startup(): library kind: release [0] MPI startup(): libfabric version: 1.18.0-impi [0] MPI startup(): libfabric provider: mlx [0] MPI startup(): Load tuning file: "/readonly/dodrio/apps/RHEL8/zen3-ib/software/impi/2021.10.0-intel-compilers-2023.2.1/mpi/2021.10.0/etc/tuning_generic_shm-ofi_mlx_hcoll.dat" [0] MPI startup(): Rank Pid Node name Pin cpu [0] MPI startup(): 0 1442107 node5386.dodrio.os {4} [0] MPI startup(): 1 1442108 node5386.dodrio.os {5} [0] MPI startup(): 2 1442109 node5386.dodrio.os {6} [0] MPI startup(): 3 1442110 node5386.dodrio.os {8} [0] MPI startup(): 4 1442111 node5386.dodrio.os {9} [0] MPI startup(): 5 1442112 node5386.dodrio.os {10} [0] MPI startup(): 6 1442113 node5386.dodrio.os {11} [0] MPI startup(): 7 1442114 node5386.dodrio.os {12} [0] MPI startup(): 8 1442115 node5386.dodrio.os {13} [0] MPI startup(): 9 1442116 node5386.dodrio.os {14} [0] MPI startup(): 10 1442117 node5386.dodrio.os {15} [0] MPI startup(): 11 1442118 node5386.dodrio.os {16} [0] MPI startup(): 12 1442119 node5386.dodrio.os {17} [0] MPI startup(): 13 1442120 node5386.dodrio.os {18} [0] MPI startup(): 14 1442121 node5386.dodrio.os {20} [0] MPI startup(): 15 1442122 node5386.dodrio.os {21} [0] MPI startup(): 16 1442123 node5386.dodrio.os {22} [0] MPI startup(): 17 1442124 node5386.dodrio.os {23} [0] MPI startup(): 18 1442125 node5386.dodrio.os {24} [0] MPI startup(): 19 1442126 node5386.dodrio.os {25} [0] MPI startup(): 20 1442127 node5386.dodrio.os {26} [0] MPI startup(): 21 1442128 node5386.dodrio.os {27} [0] MPI startup(): 22 1442129 node5386.dodrio.os {47} [0] MPI startup(): 23 1442130 node5386.dodrio.os {60} [0] MPI startup(): 24 1442131 node5386.dodrio.os {61} [0] MPI startup(): 25 1442132 node5386.dodrio.os {62} [0] MPI startup(): 26 1442133 node5386.dodrio.os {63} [0] MPI startup(): 27 1442134 node5386.dodrio.os {64} [0] MPI startup(): 28 1442135 node5386.dodrio.os {65} [0] MPI startup(): 29 1442136 node5386.dodrio.os {66} [0] MPI startup(): 30 1442137 node5386.dodrio.os {67} [0] MPI startup(): 31 1442138 node5386.dodrio.os {75} [0] MPI startup(): 32 1442139 node5386.dodrio.os {81} [0] MPI startup(): 33 1442140 node5386.dodrio.os {82} [0] MPI startup(): 34 1442141 node5386.dodrio.os {90} [0] MPI startup(): 35 1442142 node5386.dodrio.os {91} [0] MPI startup(): 36 1442143 node5386.dodrio.os {92} [0] MPI startup(): 37 1442144 node5386.dodrio.os {93} [0] MPI startup(): 38 1442145 node5386.dodrio.os {94} [0] MPI startup(): 39 1442146 node5386.dodrio.os {95} [0] MPI startup(): 40 1442147 node5386.dodrio.os {99} [0] MPI startup(): 41 1442148 node5386.dodrio.os {100} [0] MPI startup(): 42 1442149 node5386.dodrio.os {101} [0] MPI startup(): 43 1442150 node5386.dodrio.os {102} [0] MPI startup(): 44 1442151 node5386.dodrio.os {103} [0] MPI startup(): 45 1442152 node5386.dodrio.os {104} [0] MPI startup(): 46 1442153 node5386.dodrio.os {105} [0] MPI startup(): 47 1442154 node5386.dodrio.os {106} [0] MPI startup(): 48 1442155 node5386.dodrio.os {107} [0] MPI startup(): 49 1442156 node5386.dodrio.os {108} [0] MPI startup(): 50 1442157 node5386.dodrio.os {109} [0] MPI startup(): 51 1442158 node5386.dodrio.os {110} [0] MPI startup(): 52 1442159 node5386.dodrio.os {111} [0] MPI startup(): 53 1442160 node5386.dodrio.os {112} [0] MPI startup(): 54 1442161 node5386.dodrio.os {113} [0] MPI startup(): 55 1442162 node5386.dodrio.os {114} [0] MPI startup(): 56 1442163 node5386.dodrio.os {115} [0] MPI startup(): 57 1442164 node5386.dodrio.os {116} [0] MPI startup(): 58 1442165 node5386.dodrio.os {117} [0] MPI startup(): 59 1442166 node5386.dodrio.os {118} [0] MPI startup(): 60 1442167 node5386.dodrio.os {119} [0] MPI startup(): 61 1442168 node5386.dodrio.os {124} [0] MPI startup(): 62 1442169 node5386.dodrio.os {125} [0] MPI startup(): 63 1442170 node5386.dodrio.os {126} [0] MPI startup(): I_MPI_ROOT=/readonly/dodrio/apps/RHEL8/zen3-ib/software/impi/2021.10.0-intel-compilers-2023.2.1/mpi/2021.10.0 [0] MPI startup(): I_MPI_BIND_WIN_ALLOCATE=localalloc [0] MPI startup(): I_MPI_HYDRA_TOPOLIB=hwloc [0] MPI startup(): I_MPI_TMPDIR=/tmp [0] MPI startup(): I_MPI_RETURN_WIN_MEM_NUMA=0 [0] MPI startup(): I_MPI_ADJUST_BCAST=3 [0] MPI startup(): I_MPI_INTERNAL_MEM_POLICY=default [0] MPI startup(): I_MPI_DEBUG=5 64 PROCESSORS WORKING ******************************************************************************* * * * CRYSTAL23 * * public : 1.0.1 - October 2022 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11), B.G. SEARLE(2), J.K. DESMARAIS(1) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18), L.E. DAGA(1), L. DONA'(1), A. COSSARD(1) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) SCIENTIFIC COMPUTING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) SCIENTIFIC COMPUTING DEPARTMENT - STFC RAL (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) UNIVERSITY OF VERMONT - BURLINGTON (USA) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 19 03 2025 TIME 13:12:10.5 ZIF9_scf CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : TRICLINIC CRYSTAL CLASS (GROTH - 1921) : TRICLINIC PEDIAL SPACE GROUP (NONCENTROSYMMETRIC) : P 1 LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 14.24860 14.24860 14.24860 107.24370 107.24370 107.24370 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 174 INPUT COORDINATES ATOM AT. N. COORDINATES 1 27 7.293100000000E-01 2.604000000000E-01 9.880400000000E-01 2 27 2.604000000000E-01 9.880400000000E-01 7.293100000000E-01 3 27 7.396000000000E-01 1.196000000000E-02 2.706900000000E-01 4 27 2.706900000000E-01 7.396000000000E-01 1.196000000000E-02 5 27 9.880400000000E-01 7.293100000000E-01 2.604000000000E-01 6 27 1.196000000000E-02 2.706900000000E-01 7.396000000000E-01 7 7 7.187000000000E-01 5.360000000000E-02 1.466000000000E-01 8 7 8.676000000000E-01 5.847000000000E-01 2.031000000000E-01 9 7 4.047000000000E-01 9.870000000000E-02 7.685000000000E-01 10 7 5.953000000000E-01 9.013000000000E-01 2.315000000000E-01 11 7 7.685000000000E-01 4.047000000000E-01 9.870000000000E-02 12 7 2.315000000000E-01 5.953000000000E-01 9.013000000000E-01 13 7 9.870000000000E-02 7.685000000000E-01 4.047000000000E-01 14 7 9.013000000000E-01 2.315000000000E-01 5.953000000000E-01 15 7 2.813000000000E-01 9.464000000000E-01 8.534000000000E-01 16 7 1.324000000000E-01 4.153000000000E-01 7.969000000000E-01 17 7 8.534000000000E-01 2.813000000000E-01 9.464000000000E-01 18 7 1.466000000000E-01 7.187000000000E-01 5.360000000000E-02 19 7 4.160000000000E-02 7.128000000000E-01 1.452000000000E-01 20 7 2.031000000000E-01 8.676000000000E-01 5.847000000000E-01 21 7 7.969000000000E-01 1.324000000000E-01 4.153000000000E-01 22 7 5.847000000000E-01 2.031000000000E-01 8.676000000000E-01 23 7 4.153000000000E-01 7.969000000000E-01 1.324000000000E-01 24 7 9.584000000000E-01 2.872000000000E-01 8.548000000000E-01 25 7 7.128000000000E-01 1.452000000000E-01 4.160000000000E-02 26 7 8.548000000000E-01 9.584000000000E-01 2.872000000000E-01 27 7 2.872000000000E-01 8.548000000000E-01 9.584000000000E-01 28 7 9.464000000000E-01 8.534000000000E-01 2.813000000000E-01 29 7 5.360000000000E-02 1.466000000000E-01 7.187000000000E-01 30 7 1.452000000000E-01 4.160000000000E-02 7.128000000000E-01 31 6 9.761000000000E-01 6.852000000000E-01 3.700000000000E-02 32 6 3.148000000000E-01 9.630000000000E-01 2.390000000000E-02 33 6 6.852000000000E-01 3.700000000000E-02 9.761000000000E-01 34 6 9.630000000000E-01 2.390000000000E-02 3.148000000000E-01 35 6 3.700000000000E-02 9.761000000000E-01 6.852000000000E-01 36 6 4.494000000000E-01 7.690000000000E-01 2.177000000000E-01 37 6 9.852000000000E-01 8.664000000000E-01 6.589000000000E-01 38 6 8.211000000000E-01 8.923000000000E-01 6.409000000000E-01 39 6 1.789000000000E-01 1.077000000000E-01 3.591000000000E-01 40 6 8.923000000000E-01 6.409000000000E-01 8.211000000000E-01 41 6 1.077000000000E-01 3.591000000000E-01 1.789000000000E-01 42 6 6.409000000000E-01 8.211000000000E-01 8.923000000000E-01 43 6 3.591000000000E-01 1.789000000000E-01 1.077000000000E-01 44 6 8.724000000000E-01 6.000000000000E-04 6.670000000000E-01 45 6 2.390000000000E-02 3.148000000000E-01 9.630000000000E-01 46 6 8.664000000000E-01 6.589000000000E-01 9.852000000000E-01 47 6 1.480000000000E-02 1.336000000000E-01 3.411000000000E-01 48 6 6.589000000000E-01 9.852000000000E-01 8.664000000000E-01 49 6 3.411000000000E-01 1.480000000000E-02 1.336000000000E-01 50 6 5.506000000000E-01 2.310000000000E-01 7.823000000000E-01 51 6 1.336000000000E-01 3.411000000000E-01 1.480000000000E-02 52 6 8.766000000000E-01 8.265000000000E-01 6.355000000000E-01 53 6 5.999999999999E-04 6.670000000000E-01 8.724000000000E-01 54 6 1.234000000000E-01 1.735000000000E-01 3.645000000000E-01 55 6 6.355000000000E-01 8.766000000000E-01 8.265000000000E-01 56 6 3.645000000000E-01 1.234000000000E-01 1.735000000000E-01 57 6 8.265000000000E-01 6.355000000000E-01 8.766000000000E-01 58 6 1.735000000000E-01 3.645000000000E-01 1.234000000000E-01 59 6 2.310000000000E-01 7.823000000000E-01 5.506000000000E-01 60 6 7.690000000000E-01 2.177000000000E-01 4.494000000000E-01 61 6 1.276000000000E-01 9.994000000000E-01 3.330000000000E-01 62 6 9.812000000000E-01 4.200000000000E-02 6.899000000000E-01 63 6 9.994000000000E-01 3.330000000000E-01 1.276000000000E-01 64 6 2.778000000000E-01 5.601000000000E-01 8.323000000000E-01 65 6 1.756000000000E-01 6.292000000000E-01 3.810000000000E-01 66 6 3.708000000000E-01 6.190000000000E-01 8.244000000000E-01 67 6 6.292000000000E-01 3.810000000000E-01 1.756000000000E-01 68 6 6.190000000000E-01 8.244000000000E-01 3.708000000000E-01 69 6 3.810000000000E-01 1.756000000000E-01 6.292000000000E-01 70 6 8.323000000000E-01 2.778000000000E-01 5.601000000000E-01 71 6 1.677000000000E-01 7.222000000000E-01 4.399000000000E-01 72 6 7.222000000000E-01 4.399000000000E-01 1.677000000000E-01 73 6 4.385000000000E-01 2.531000000000E-01 6.049000000000E-01 74 6 5.601000000000E-01 8.323000000000E-01 2.778000000000E-01 75 6 4.399000000000E-01 1.677000000000E-01 7.222000000000E-01 76 6 8.750000000000E-01 1.468000000000E-01 5.050000000000E-01 77 6 1.250000000000E-01 8.532000000000E-01 4.950000000000E-01 78 6 1.468000000000E-01 5.050000000000E-01 8.750000000000E-01 79 6 8.532000000000E-01 4.950000000000E-01 1.250000000000E-01 80 6 5.050000000000E-01 8.750000000000E-01 1.468000000000E-01 81 6 8.244000000000E-01 3.708000000000E-01 6.190000000000E-01 82 6 5.615000000000E-01 7.469000000000E-01 3.951000000000E-01 83 6 6.670000000000E-01 8.724000000000E-01 6.000000000000E-04 84 6 1.474000000000E-01 1.388000000000E-01 7.320000000000E-01 85 6 3.330000000000E-01 1.276000000000E-01 9.994000000000E-01 86 6 2.177000000000E-01 4.494000000000E-01 7.690000000000E-01 87 6 1.880000000000E-02 9.580000000000E-01 3.101000000000E-01 88 6 4.200000000000E-02 6.899000000000E-01 9.812000000000E-01 89 6 9.580000000000E-01 3.101000000000E-01 1.880000000000E-02 90 6 6.899000000000E-01 9.812000000000E-01 4.200000000000E-02 91 6 3.101000000000E-01 1.880000000000E-02 9.580000000000E-01 92 6 8.526000000000E-01 8.612000000000E-01 2.680000000000E-01 93 6 6.049000000000E-01 4.385000000000E-01 2.531000000000E-01 94 6 1.388000000000E-01 7.320000000000E-01 1.474000000000E-01 95 6 8.612000000000E-01 2.680000000000E-01 8.526000000000E-01 96 6 7.320000000000E-01 1.474000000000E-01 1.388000000000E-01 97 6 2.680000000000E-01 8.526000000000E-01 8.612000000000E-01 98 6 7.469000000000E-01 3.951000000000E-01 5.615000000000E-01 99 6 2.531000000000E-01 6.049000000000E-01 4.385000000000E-01 100 6 3.951000000000E-01 5.615000000000E-01 7.469000000000E-01 101 6 7.823000000000E-01 5.506000000000E-01 2.310000000000E-01 102 6 3.180000000000E-01 6.645000000000E-01 5.484000000000E-01 103 6 3.080000000000E-01 7.546000000000E-01 6.057000000000E-01 104 6 5.484000000000E-01 3.180000000000E-01 6.645000000000E-01 105 6 6.920000000000E-01 2.454000000000E-01 3.943000000000E-01 106 6 3.355000000000E-01 4.516000000000E-01 6.820000000000E-01 107 6 6.645000000000E-01 5.484000000000E-01 3.180000000000E-01 108 6 4.516000000000E-01 6.820000000000E-01 3.355000000000E-01 109 6 4.950000000000E-01 1.250000000000E-01 8.532000000000E-01 110 6 6.820000000000E-01 3.355000000000E-01 4.516000000000E-01 111 6 7.546000000000E-01 6.057000000000E-01 3.080000000000E-01 112 6 3.943000000000E-01 6.920000000000E-01 2.454000000000E-01 113 6 2.454000000000E-01 3.943000000000E-01 6.920000000000E-01 114 6 6.057000000000E-01 3.080000000000E-01 7.546000000000E-01 115 1 6.571000000000E-01 2.200000000000E-02 8.224000000000E-01 116 1 1.610000000000E-01 2.470000000000E-01 3.845000000000E-01 117 1 8.390000000000E-01 7.530000000000E-01 6.155000000000E-01 118 1 1.776000000000E-01 3.429000000000E-01 9.780000000000E-01 119 1 8.224000000000E-01 6.571000000000E-01 2.200000000000E-02 120 1 3.429000000000E-01 9.780000000000E-01 1.776000000000E-01 121 1 2.200000000000E-02 8.224000000000E-01 6.571000000000E-01 122 1 9.780000000000E-01 1.776000000000E-01 3.429000000000E-01 123 1 3.845000000000E-01 1.610000000000E-01 2.470000000000E-01 124 1 7.480000000000E-01 8.622000000000E-01 6.265000000000E-01 125 1 2.520000000000E-01 1.378000000000E-01 3.735000000000E-01 126 1 8.622000000000E-01 6.265000000000E-01 7.480000000000E-01 127 1 6.155000000000E-01 8.390000000000E-01 7.530000000000E-01 128 1 7.530000000000E-01 6.155000000000E-01 8.390000000000E-01 129 1 6.265000000000E-01 7.480000000000E-01 8.622000000000E-01 130 1 2.470000000000E-01 3.845000000000E-01 1.610000000000E-01 131 1 3.518000000000E-01 7.955000000000E-01 6.794000000000E-01 132 1 6.482000000000E-01 2.045000000000E-01 3.206000000000E-01 133 1 6.794000000000E-01 3.518000000000E-01 7.955000000000E-01 134 1 3.206000000000E-01 6.482000000000E-01 2.045000000000E-01 135 1 7.955000000000E-01 6.794000000000E-01 3.518000000000E-01 136 1 2.045000000000E-01 3.206000000000E-01 6.482000000000E-01 137 1 3.686000000000E-01 6.435000000000E-01 5.836000000000E-01 138 1 6.314000000000E-01 3.565000000000E-01 4.164000000000E-01 139 1 5.836000000000E-01 3.686000000000E-01 6.435000000000E-01 140 1 4.164000000000E-01 6.314000000000E-01 3.565000000000E-01 141 1 6.435000000000E-01 5.836000000000E-01 3.686000000000E-01 142 1 3.565000000000E-01 4.164000000000E-01 6.314000000000E-01 143 1 1.378000000000E-01 3.735000000000E-01 2.520000000000E-01 144 1 1.649000000000E-01 9.556000000000E-01 3.308000000000E-01 145 1 3.735000000000E-01 2.520000000000E-01 1.378000000000E-01 146 1 8.351000000000E-01 4.440000000000E-02 6.692000000000E-01 147 1 4.952700000000E-01 9.093000000000E-02 8.996000000000E-01 148 1 5.047300000000E-01 9.090700000000E-01 1.004000000000E-01 149 1 8.996000000000E-01 4.952700000000E-01 9.093000000000E-02 150 1 1.004000000000E-01 5.047300000000E-01 9.090700000000E-01 151 1 9.093000000000E-02 8.996000000000E-01 4.952700000000E-01 152 1 9.090700000000E-01 1.004000000000E-01 5.047300000000E-01 153 1 3.076000000000E-01 1.309000000000E-01 5.868000000000E-01 154 1 6.924000000000E-01 8.691000000000E-01 4.132000000000E-01 155 1 5.868000000000E-01 3.076000000000E-01 1.309000000000E-01 156 1 4.132000000000E-01 6.924000000000E-01 8.691000000000E-01 157 1 1.309000000000E-01 5.868000000000E-01 3.076000000000E-01 158 1 8.691000000000E-01 4.132000000000E-01 6.924000000000E-01 159 1 4.019000000000E-01 2.626000000000E-01 5.450000000000E-01 160 1 5.981000000000E-01 7.374000000000E-01 4.550000000000E-01 161 1 5.450000000000E-01 4.019000000000E-01 2.626000000000E-01 162 1 4.550000000000E-01 5.981000000000E-01 7.374000000000E-01 163 1 2.626000000000E-01 5.450000000000E-01 4.019000000000E-01 164 1 7.374000000000E-01 4.550000000000E-01 5.981000000000E-01 165 1 2.463000000000E-01 7.890000000000E-01 8.013000000000E-01 166 1 7.537000000000E-01 2.110000000000E-01 1.987000000000E-01 167 1 8.013000000000E-01 2.463000000000E-01 7.890000000000E-01 168 1 1.987000000000E-01 7.537000000000E-01 2.110000000000E-01 169 1 7.890000000000E-01 8.013000000000E-01 2.463000000000E-01 170 1 2.110000000000E-01 1.987000000000E-01 7.537000000000E-01 171 1 3.308000000000E-01 1.649000000000E-01 9.556000000000E-01 172 1 9.556000000000E-01 3.308000000000E-01 1.649000000000E-01 173 1 4.440000000000E-02 6.692000000000E-01 8.351000000000E-01 174 1 6.692000000000E-01 8.351000000000E-01 4.440000000000E-02 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 14.24860 14.24860 14.24860 107.24370 107.24370 107.24370 2392.945128 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 27 CO -2.70690000000E-01 2.60400000000E-01 -1.19600000000E-02 2 2 1 27 CO 2.60400000000E-01 -1.19600000000E-02 -2.70690000000E-01 3 3 1 27 CO -2.60400000000E-01 1.19600000000E-02 2.70690000000E-01 4 4 1 27 CO 2.70690000000E-01 -2.60400000000E-01 1.19600000000E-02 5 5 1 27 CO -1.19600000000E-02 -2.70690000000E-01 2.60400000000E-01 6 6 1 27 CO 1.19600000000E-02 2.70690000000E-01 -2.60400000000E-01 7 7 1 7 N -2.81300000000E-01 5.36000000000E-02 1.46600000000E-01 8 8 1 7 N -1.32400000000E-01 -4.15300000000E-01 2.03100000000E-01 9 9 1 7 N 4.04700000000E-01 9.87000000000E-02 -2.31500000000E-01 10 10 1 7 N -4.04700000000E-01 -9.87000000000E-02 2.31500000000E-01 11 11 1 7 N -2.31500000000E-01 4.04700000000E-01 9.87000000000E-02 12 12 1 7 N 2.31500000000E-01 -4.04700000000E-01 -9.87000000000E-02 13 13 1 7 N 9.87000000000E-02 -2.31500000000E-01 4.04700000000E-01 14 14 1 7 N -9.87000000000E-02 2.31500000000E-01 -4.04700000000E-01 15 15 1 7 N 2.81300000000E-01 -5.36000000000E-02 -1.46600000000E-01 16 16 1 7 N 1.32400000000E-01 4.15300000000E-01 -2.03100000000E-01 17 17 1 7 N -1.46600000000E-01 2.81300000000E-01 -5.36000000000E-02 18 18 1 7 N 1.46600000000E-01 -2.81300000000E-01 5.36000000000E-02 19 19 1 7 N 4.16000000000E-02 -2.87200000000E-01 1.45200000000E-01 20 20 1 7 N 2.03100000000E-01 -1.32400000000E-01 -4.15300000000E-01 21 21 1 7 N -2.03100000000E-01 1.32400000000E-01 4.15300000000E-01 22 22 1 7 N -4.15300000000E-01 2.03100000000E-01 -1.32400000000E-01 23 23 1 7 N 4.15300000000E-01 -2.03100000000E-01 1.32400000000E-01 24 24 1 7 N -4.16000000000E-02 2.87200000000E-01 -1.45200000000E-01 25 25 1 7 N -2.87200000000E-01 1.45200000000E-01 4.16000000000E-02 26 26 1 7 N -1.45200000000E-01 -4.16000000000E-02 2.87200000000E-01 27 27 1 7 N 2.87200000000E-01 -1.45200000000E-01 -4.16000000000E-02 28 28 1 7 N -5.36000000000E-02 -1.46600000000E-01 2.81300000000E-01 29 29 1 7 N 5.36000000000E-02 1.46600000000E-01 -2.81300000000E-01 30 30 1 7 N 1.45200000000E-01 4.16000000000E-02 -2.87200000000E-01 31 31 1 6 C -2.39000000000E-02 -3.14800000000E-01 3.70000000000E-02 32 32 1 6 C 3.14800000000E-01 -3.70000000000E-02 2.39000000000E-02 33 33 1 6 C -3.14800000000E-01 3.70000000000E-02 -2.39000000000E-02 34 34 1 6 C -3.70000000000E-02 2.39000000000E-02 3.14800000000E-01 35 35 1 6 C 3.70000000000E-02 -2.39000000000E-02 -3.14800000000E-01 36 36 1 6 C 4.49400000000E-01 -2.31000000000E-01 2.17700000000E-01 37 37 1 6 C -1.48000000000E-02 -1.33600000000E-01 -3.41100000000E-01 38 38 1 6 C -1.78900000000E-01 -1.07700000000E-01 -3.59100000000E-01 39 39 1 6 C 1.78900000000E-01 1.07700000000E-01 3.59100000000E-01 40 40 1 6 C -1.07700000000E-01 -3.59100000000E-01 -1.78900000000E-01 41 41 1 6 C 1.07700000000E-01 3.59100000000E-01 1.78900000000E-01 42 42 1 6 C -3.59100000000E-01 -1.78900000000E-01 -1.07700000000E-01 43 43 1 6 C 3.59100000000E-01 1.78900000000E-01 1.07700000000E-01 44 44 1 6 C -1.27600000000E-01 6.00000000000E-04 -3.33000000000E-01 45 45 1 6 C 2.39000000000E-02 3.14800000000E-01 -3.70000000000E-02 46 46 1 6 C -1.33600000000E-01 -3.41100000000E-01 -1.48000000000E-02 47 47 1 6 C 1.48000000000E-02 1.33600000000E-01 3.41100000000E-01 48 48 1 6 C -3.41100000000E-01 -1.48000000000E-02 -1.33600000000E-01 49 49 1 6 C 3.41100000000E-01 1.48000000000E-02 1.33600000000E-01 50 50 1 6 C -4.49400000000E-01 2.31000000000E-01 -2.17700000000E-01 51 51 1 6 C 1.33600000000E-01 3.41100000000E-01 1.48000000000E-02 52 52 1 6 C -1.23400000000E-01 -1.73500000000E-01 -3.64500000000E-01 53 53 1 6 C 6.00000000000E-04 -3.33000000000E-01 -1.27600000000E-01 54 54 1 6 C 1.23400000000E-01 1.73500000000E-01 3.64500000000E-01 55 55 1 6 C -3.64500000000E-01 -1.23400000000E-01 -1.73500000000E-01 56 56 1 6 C 3.64500000000E-01 1.23400000000E-01 1.73500000000E-01 57 57 1 6 C -1.73500000000E-01 -3.64500000000E-01 -1.23400000000E-01 58 58 1 6 C 1.73500000000E-01 3.64500000000E-01 1.23400000000E-01 59 59 1 6 C 2.31000000000E-01 -2.17700000000E-01 -4.49400000000E-01 60 60 1 6 C -2.31000000000E-01 2.17700000000E-01 4.49400000000E-01 61 61 1 6 C 1.27600000000E-01 -6.00000000000E-04 3.33000000000E-01 62 62 1 6 C -1.88000000000E-02 4.20000000000E-02 -3.10100000000E-01 63 63 1 6 C -6.00000000000E-04 3.33000000000E-01 1.27600000000E-01 64 64 1 6 C 2.77800000000E-01 -4.39900000000E-01 -1.67700000000E-01 65 65 1 6 C 1.75600000000E-01 -3.70800000000E-01 3.81000000000E-01 66 66 1 6 C 3.70800000000E-01 -3.81000000000E-01 -1.75600000000E-01 67 67 1 6 C -3.70800000000E-01 3.81000000000E-01 1.75600000000E-01 68 68 1 6 C -3.81000000000E-01 -1.75600000000E-01 3.70800000000E-01 69 69 1 6 C 3.81000000000E-01 1.75600000000E-01 -3.70800000000E-01 70 70 1 6 C -1.67700000000E-01 2.77800000000E-01 -4.39900000000E-01 71 71 1 6 C 1.67700000000E-01 -2.77800000000E-01 4.39900000000E-01 72 72 1 6 C -2.77800000000E-01 4.39900000000E-01 1.67700000000E-01 73 73 1 6 C 4.38500000000E-01 2.53100000000E-01 -3.95100000000E-01 74 74 1 6 C -4.39900000000E-01 -1.67700000000E-01 2.77800000000E-01 75 75 1 6 C 4.39900000000E-01 1.67700000000E-01 -2.77800000000E-01 76 76 1 6 C -1.25000000000E-01 1.46800000000E-01 -4.95000000000E-01 77 77 1 6 C 1.25000000000E-01 -1.46800000000E-01 4.95000000000E-01 78 78 1 6 C 1.46800000000E-01 -4.95000000000E-01 -1.25000000000E-01 79 79 1 6 C -1.46800000000E-01 4.95000000000E-01 1.25000000000E-01 80 80 1 6 C -4.95000000000E-01 -1.25000000000E-01 1.46800000000E-01 81 81 1 6 C -1.75600000000E-01 3.70800000000E-01 -3.81000000000E-01 82 82 1 6 C -4.38500000000E-01 -2.53100000000E-01 3.95100000000E-01 83 83 1 6 C -3.33000000000E-01 -1.27600000000E-01 6.00000000000E-04 84 84 1 6 C 1.47400000000E-01 1.38800000000E-01 -2.68000000000E-01 85 85 1 6 C 3.33000000000E-01 1.27600000000E-01 -6.00000000000E-04 86 86 1 6 C 2.17700000000E-01 4.49400000000E-01 -2.31000000000E-01 87 87 1 6 C 1.88000000000E-02 -4.20000000000E-02 3.10100000000E-01 88 88 1 6 C 4.20000000000E-02 -3.10100000000E-01 -1.88000000000E-02 89 89 1 6 C -4.20000000000E-02 3.10100000000E-01 1.88000000000E-02 90 90 1 6 C -3.10100000000E-01 -1.88000000000E-02 4.20000000000E-02 91 91 1 6 C 3.10100000000E-01 1.88000000000E-02 -4.20000000000E-02 92 92 1 6 C -1.47400000000E-01 -1.38800000000E-01 2.68000000000E-01 93 93 1 6 C -3.95100000000E-01 4.38500000000E-01 2.53100000000E-01 94 94 1 6 C 1.38800000000E-01 -2.68000000000E-01 1.47400000000E-01 95 95 1 6 C -1.38800000000E-01 2.68000000000E-01 -1.47400000000E-01 96 96 1 6 C -2.68000000000E-01 1.47400000000E-01 1.38800000000E-01 97 97 1 6 C 2.68000000000E-01 -1.47400000000E-01 -1.38800000000E-01 98 98 1 6 C -2.53100000000E-01 3.95100000000E-01 -4.38500000000E-01 99 99 1 6 C 2.53100000000E-01 -3.95100000000E-01 4.38500000000E-01 100 100 1 6 C 3.95100000000E-01 -4.38500000000E-01 -2.53100000000E-01 101 101 1 6 C -2.17700000000E-01 -4.49400000000E-01 2.31000000000E-01 102 102 1 6 C 3.18000000000E-01 -3.35500000000E-01 -4.51600000000E-01 103 103 1 6 C 3.08000000000E-01 -2.45400000000E-01 -3.94300000000E-01 104 104 1 6 C -4.51600000000E-01 3.18000000000E-01 -3.35500000000E-01 105 105 1 6 C -3.08000000000E-01 2.45400000000E-01 3.94300000000E-01 106 106 1 6 C 3.35500000000E-01 4.51600000000E-01 -3.18000000000E-01 107 107 1 6 C -3.35500000000E-01 -4.51600000000E-01 3.18000000000E-01 108 108 1 6 C 4.51600000000E-01 -3.18000000000E-01 3.35500000000E-01 109 109 1 6 C 4.95000000000E-01 1.25000000000E-01 -1.46800000000E-01 110 110 1 6 C -3.18000000000E-01 3.35500000000E-01 4.51600000000E-01 111 111 1 6 C -2.45400000000E-01 -3.94300000000E-01 3.08000000000E-01 112 112 1 6 C 3.94300000000E-01 -3.08000000000E-01 2.45400000000E-01 113 113 1 6 C 2.45400000000E-01 3.94300000000E-01 -3.08000000000E-01 114 114 1 6 C -3.94300000000E-01 3.08000000000E-01 -2.45400000000E-01 115 115 1 1 H -3.42900000000E-01 2.20000000000E-02 -1.77600000000E-01 116 116 1 1 H 1.61000000000E-01 2.47000000000E-01 3.84500000000E-01 117 117 1 1 H -1.61000000000E-01 -2.47000000000E-01 -3.84500000000E-01 118 118 1 1 H 1.77600000000E-01 3.42900000000E-01 -2.20000000000E-02 119 119 1 1 H -1.77600000000E-01 -3.42900000000E-01 2.20000000000E-02 120 120 1 1 H 3.42900000000E-01 -2.20000000000E-02 1.77600000000E-01 121 121 1 1 H 2.20000000000E-02 -1.77600000000E-01 -3.42900000000E-01 122 122 1 1 H -2.20000000000E-02 1.77600000000E-01 3.42900000000E-01 123 123 1 1 H 3.84500000000E-01 1.61000000000E-01 2.47000000000E-01 124 124 1 1 H -2.52000000000E-01 -1.37800000000E-01 -3.73500000000E-01 125 125 1 1 H 2.52000000000E-01 1.37800000000E-01 3.73500000000E-01 126 126 1 1 H -1.37800000000E-01 -3.73500000000E-01 -2.52000000000E-01 127 127 1 1 H -3.84500000000E-01 -1.61000000000E-01 -2.47000000000E-01 128 128 1 1 H -2.47000000000E-01 -3.84500000000E-01 -1.61000000000E-01 129 129 1 1 H -3.73500000000E-01 -2.52000000000E-01 -1.37800000000E-01 130 130 1 1 H 2.47000000000E-01 3.84500000000E-01 1.61000000000E-01 131 131 1 1 H 3.51800000000E-01 -2.04500000000E-01 -3.20600000000E-01 132 132 1 1 H -3.51800000000E-01 2.04500000000E-01 3.20600000000E-01 133 133 1 1 H -3.20600000000E-01 3.51800000000E-01 -2.04500000000E-01 134 134 1 1 H 3.20600000000E-01 -3.51800000000E-01 2.04500000000E-01 135 135 1 1 H -2.04500000000E-01 -3.20600000000E-01 3.51800000000E-01 136 136 1 1 H 2.04500000000E-01 3.20600000000E-01 -3.51800000000E-01 137 137 1 1 H 3.68600000000E-01 -3.56500000000E-01 -4.16400000000E-01 138 138 1 1 H -3.68600000000E-01 3.56500000000E-01 4.16400000000E-01 139 139 1 1 H -4.16400000000E-01 3.68600000000E-01 -3.56500000000E-01 140 140 1 1 H 4.16400000000E-01 -3.68600000000E-01 3.56500000000E-01 141 141 1 1 H -3.56500000000E-01 -4.16400000000E-01 3.68600000000E-01 142 142 1 1 H 3.56500000000E-01 4.16400000000E-01 -3.68600000000E-01 143 143 1 1 H 1.37800000000E-01 3.73500000000E-01 2.52000000000E-01 144 144 1 1 H 1.64900000000E-01 -4.44000000000E-02 3.30800000000E-01 145 145 1 1 H 3.73500000000E-01 2.52000000000E-01 1.37800000000E-01 146 146 1 1 H -1.64900000000E-01 4.44000000000E-02 -3.30800000000E-01 147 147 1 1 H 4.95270000000E-01 9.09300000000E-02 -1.00400000000E-01 148 148 1 1 H -4.95270000000E-01 -9.09300000000E-02 1.00400000000E-01 149 149 1 1 H -1.00400000000E-01 4.95270000000E-01 9.09300000000E-02 150 150 1 1 H 1.00400000000E-01 -4.95270000000E-01 -9.09300000000E-02 151 151 1 1 H 9.09300000000E-02 -1.00400000000E-01 4.95270000000E-01 152 152 1 1 H -9.09300000000E-02 1.00400000000E-01 -4.95270000000E-01 153 153 1 1 H 3.07600000000E-01 1.30900000000E-01 -4.13200000000E-01 154 154 1 1 H -3.07600000000E-01 -1.30900000000E-01 4.13200000000E-01 155 155 1 1 H -4.13200000000E-01 3.07600000000E-01 1.30900000000E-01 156 156 1 1 H 4.13200000000E-01 -3.07600000000E-01 -1.30900000000E-01 157 157 1 1 H 1.30900000000E-01 -4.13200000000E-01 3.07600000000E-01 158 158 1 1 H -1.30900000000E-01 4.13200000000E-01 -3.07600000000E-01 159 159 1 1 H 4.01900000000E-01 2.62600000000E-01 -4.55000000000E-01 160 160 1 1 H -4.01900000000E-01 -2.62600000000E-01 4.55000000000E-01 161 161 1 1 H -4.55000000000E-01 4.01900000000E-01 2.62600000000E-01 162 162 1 1 H 4.55000000000E-01 -4.01900000000E-01 -2.62600000000E-01 163 163 1 1 H 2.62600000000E-01 -4.55000000000E-01 4.01900000000E-01 164 164 1 1 H -2.62600000000E-01 4.55000000000E-01 -4.01900000000E-01 165 165 1 1 H 2.46300000000E-01 -2.11000000000E-01 -1.98700000000E-01 166 166 1 1 H -2.46300000000E-01 2.11000000000E-01 1.98700000000E-01 167 167 1 1 H -1.98700000000E-01 2.46300000000E-01 -2.11000000000E-01 168 168 1 1 H 1.98700000000E-01 -2.46300000000E-01 2.11000000000E-01 169 169 1 1 H -2.11000000000E-01 -1.98700000000E-01 2.46300000000E-01 170 170 1 1 H 2.11000000000E-01 1.98700000000E-01 -2.46300000000E-01 171 171 1 1 H 3.30800000000E-01 1.64900000000E-01 -4.44000000000E-02 172 172 1 1 H -4.44000000000E-02 3.30800000000E-01 1.64900000000E-01 173 173 1 1 H 4.44000000000E-02 -3.30800000000E-01 -1.64900000000E-01 174 174 1 1 H -3.30800000000E-01 -1.64900000000E-01 4.44000000000E-02 NUMBER OF SYMMETRY OPERATORS : 1 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 574 RMAX 299.54861 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2392.945128 - DENSITY 1.220 g/cm^3 A B C ALPHA BETA GAMMA 14.24860000 14.24860000 14.24860000 107.243700 107.243700 107.243700 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 174 - ATOMS IN THE UNIT CELL: 174 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 27 CO -2.706900000000E-01 2.604000000000E-01 -1.196000000000E-02 2 T 27 CO 2.604000000000E-01 -1.196000000000E-02 -2.706900000000E-01 3 T 27 CO -2.604000000000E-01 1.196000000000E-02 2.706900000000E-01 4 T 27 CO 2.706900000000E-01 -2.604000000000E-01 1.196000000000E-02 5 T 27 CO -1.196000000000E-02 -2.706900000000E-01 2.604000000000E-01 6 T 27 CO 1.196000000000E-02 2.706900000000E-01 -2.604000000000E-01 7 T 7 N -2.813000000000E-01 5.360000000000E-02 1.466000000000E-01 8 T 7 N -1.324000000000E-01 -4.153000000000E-01 2.031000000000E-01 9 T 7 N 4.047000000000E-01 9.870000000000E-02 -2.315000000000E-01 10 T 7 N -4.047000000000E-01 -9.870000000000E-02 2.315000000000E-01 11 T 7 N -2.315000000000E-01 4.047000000000E-01 9.870000000000E-02 12 T 7 N 2.315000000000E-01 -4.047000000000E-01 -9.870000000000E-02 13 T 7 N 9.870000000000E-02 -2.315000000000E-01 4.047000000000E-01 14 T 7 N -9.870000000000E-02 2.315000000000E-01 -4.047000000000E-01 15 T 7 N 2.813000000000E-01 -5.360000000000E-02 -1.466000000000E-01 16 T 7 N 1.324000000000E-01 4.153000000000E-01 -2.031000000000E-01 17 T 7 N -1.466000000000E-01 2.813000000000E-01 -5.360000000000E-02 18 T 7 N 1.466000000000E-01 -2.813000000000E-01 5.360000000000E-02 19 T 7 N 4.160000000000E-02 -2.872000000000E-01 1.452000000000E-01 20 T 7 N 2.031000000000E-01 -1.324000000000E-01 -4.153000000000E-01 21 T 7 N -2.031000000000E-01 1.324000000000E-01 4.153000000000E-01 22 T 7 N -4.153000000000E-01 2.031000000000E-01 -1.324000000000E-01 23 T 7 N 4.153000000000E-01 -2.031000000000E-01 1.324000000000E-01 24 T 7 N -4.160000000000E-02 2.872000000000E-01 -1.452000000000E-01 25 T 7 N -2.872000000000E-01 1.452000000000E-01 4.160000000000E-02 26 T 7 N -1.452000000000E-01 -4.160000000000E-02 2.872000000000E-01 27 T 7 N 2.872000000000E-01 -1.452000000000E-01 -4.160000000000E-02 28 T 7 N -5.360000000000E-02 -1.466000000000E-01 2.813000000000E-01 29 T 7 N 5.360000000000E-02 1.466000000000E-01 -2.813000000000E-01 30 T 7 N 1.452000000000E-01 4.160000000000E-02 -2.872000000000E-01 31 T 6 C -2.390000000000E-02 -3.148000000000E-01 3.700000000000E-02 32 T 6 C 3.148000000000E-01 -3.700000000000E-02 2.390000000000E-02 33 T 6 C -3.148000000000E-01 3.700000000000E-02 -2.390000000000E-02 34 T 6 C -3.700000000000E-02 2.390000000000E-02 3.148000000000E-01 35 T 6 C 3.700000000000E-02 -2.390000000000E-02 -3.148000000000E-01 36 T 6 C 4.494000000000E-01 -2.310000000000E-01 2.177000000000E-01 37 T 6 C -1.480000000000E-02 -1.336000000000E-01 -3.411000000000E-01 38 T 6 C -1.789000000000E-01 -1.077000000000E-01 -3.591000000000E-01 39 T 6 C 1.789000000000E-01 1.077000000000E-01 3.591000000000E-01 40 T 6 C -1.077000000000E-01 -3.591000000000E-01 -1.789000000000E-01 41 T 6 C 1.077000000000E-01 3.591000000000E-01 1.789000000000E-01 42 T 6 C -3.591000000000E-01 -1.789000000000E-01 -1.077000000000E-01 43 T 6 C 3.591000000000E-01 1.789000000000E-01 1.077000000000E-01 44 T 6 C -1.276000000000E-01 6.000000000000E-04 -3.330000000000E-01 45 T 6 C 2.390000000000E-02 3.148000000000E-01 -3.700000000000E-02 46 T 6 C -1.336000000000E-01 -3.411000000000E-01 -1.480000000000E-02 47 T 6 C 1.480000000000E-02 1.336000000000E-01 3.411000000000E-01 48 T 6 C -3.411000000000E-01 -1.480000000000E-02 -1.336000000000E-01 49 T 6 C 3.411000000000E-01 1.480000000000E-02 1.336000000000E-01 50 T 6 C -4.494000000000E-01 2.310000000000E-01 -2.177000000000E-01 51 T 6 C 1.336000000000E-01 3.411000000000E-01 1.480000000000E-02 52 T 6 C -1.234000000000E-01 -1.735000000000E-01 -3.645000000000E-01 53 T 6 C 5.999999999999E-04 -3.330000000000E-01 -1.276000000000E-01 54 T 6 C 1.234000000000E-01 1.735000000000E-01 3.645000000000E-01 55 T 6 C -3.645000000000E-01 -1.234000000000E-01 -1.735000000000E-01 56 T 6 C 3.645000000000E-01 1.234000000000E-01 1.735000000000E-01 57 T 6 C -1.735000000000E-01 -3.645000000000E-01 -1.234000000000E-01 58 T 6 C 1.735000000000E-01 3.645000000000E-01 1.234000000000E-01 59 T 6 C 2.310000000000E-01 -2.177000000000E-01 -4.494000000000E-01 60 T 6 C -2.310000000000E-01 2.177000000000E-01 4.494000000000E-01 61 T 6 C 1.276000000000E-01 -6.000000000003E-04 3.330000000000E-01 62 T 6 C -1.880000000000E-02 4.200000000000E-02 -3.101000000000E-01 63 T 6 C -6.000000000003E-04 3.330000000000E-01 1.276000000000E-01 64 T 6 C 2.778000000000E-01 -4.399000000000E-01 -1.677000000000E-01 65 T 6 C 1.756000000000E-01 -3.708000000000E-01 3.810000000000E-01 66 T 6 C 3.708000000000E-01 -3.810000000000E-01 -1.756000000000E-01 67 T 6 C -3.708000000000E-01 3.810000000000E-01 1.756000000000E-01 68 T 6 C -3.810000000000E-01 -1.756000000000E-01 3.708000000000E-01 69 T 6 C 3.810000000000E-01 1.756000000000E-01 -3.708000000000E-01 70 T 6 C -1.677000000000E-01 2.778000000000E-01 -4.399000000000E-01 71 T 6 C 1.677000000000E-01 -2.778000000000E-01 4.399000000000E-01 72 T 6 C -2.778000000000E-01 4.399000000000E-01 1.677000000000E-01 73 T 6 C 4.385000000000E-01 2.531000000000E-01 -3.951000000000E-01 74 T 6 C -4.399000000000E-01 -1.677000000000E-01 2.778000000000E-01 75 T 6 C 4.399000000000E-01 1.677000000000E-01 -2.778000000000E-01 76 T 6 C -1.250000000000E-01 1.468000000000E-01 -4.950000000000E-01 77 T 6 C 1.250000000000E-01 -1.468000000000E-01 4.950000000000E-01 78 T 6 C 1.468000000000E-01 -4.950000000000E-01 -1.250000000000E-01 79 T 6 C -1.468000000000E-01 4.950000000000E-01 1.250000000000E-01 80 T 6 C -4.950000000000E-01 -1.250000000000E-01 1.468000000000E-01 81 T 6 C -1.756000000000E-01 3.708000000000E-01 -3.810000000000E-01 82 T 6 C -4.385000000000E-01 -2.531000000000E-01 3.951000000000E-01 83 T 6 C -3.330000000000E-01 -1.276000000000E-01 6.000000000000E-04 84 T 6 C 1.474000000000E-01 1.388000000000E-01 -2.680000000000E-01 85 T 6 C 3.330000000000E-01 1.276000000000E-01 -6.000000000000E-04 86 T 6 C 2.177000000000E-01 4.494000000000E-01 -2.310000000000E-01 87 T 6 C 1.880000000000E-02 -4.200000000000E-02 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= ATOM BELONGING TO THE ASYMMETRIC UNIT **** 1 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 -0.00 1.00 0.00 0.00 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.136081616946E+02 -0.422380601521E+01 0.000000000000E+00 0.000000000000E+00 0.142486000000E+02 0.000000000000E+00 -0.573360762412E+01 -0.422380601521E+01 0.123413049682E+02 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 27 CO -3.615019341922E+00 4.904194210198E+00 -1.476020074199E-01 2 27 CO 5.095595553043E+00 -1.269502921035E-01 -3.340667841847E+00 3 27 CO -5.095595553043E+00 1.269502921035E-01 3.340667841847E+00 4 27 CO 3.615019341922E+00 -4.904194210198E+00 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-1.819108352315E+00 96 6 C -4.442812072376E+00 2.645959377164E+00 1.712973129589E+00 97 6 C 4.442812072376E+00 -2.645959377164E+00 -1.712973129589E+00 98 6 C -9.300387817219E-01 -5.697793899884E+00 -5.411662228563E+00 99 6 C 9.300387817219E-01 5.697793899884E+00 5.411662228563E+00 100 6 C -6.780400919388E+00 -2.623985538954E+00 -3.123584287456E+00 101 6 C -4.286960162083E+00 -6.459497460002E+00 2.850841447658E+00 102 6 C -6.691469072653E+00 7.701198836504E-03 -5.573333323647E+00 103 6 C 6.452075288123E+00 -3.132091980888E+00 -4.866176548968E+00 104 6 C -4.221820463381E+00 -6.392987485432E+00 -4.140507816837E+00 105 6 C -6.452075288123E+00 3.132091980888E+00 4.866176548968E+00 106 6 C 6.552178488820E-01 2.136945139529E+00 8.416769988324E+00 107 6 C -6.552178488820E-01 -2.136945139529E+00 -8.416769988324E+00 108 6 C 4.221820463381E+00 6.392987485432E+00 4.140507816837E+00 109 6 C -6.030428056543E+00 4.534151760711E+00 -1.811703569334E+00 110 6 C 6.691469072653E+00 -7.701198836507E-03 5.573333323647E+00 111 6 C -5.105394028080E+00 -5.882633236552E+00 3.801121930211E+00 112 6 C 3.958670845215E+00 -7.090537507927E+00 3.028556239200E+00 113 6 C 5.105394028080E+00 5.882633236552E+00 -3.801121930211E+00 114 6 C -3.958670845215E+00 7.090537507927E+00 -3.028556239200E+00 115 1 H -3.647949931029E+00 2.511960230914E+00 -2.191815762355E+00 116 1 H -1.365809864670E-02 1.215318018706E+00 4.745231760279E+00 117 1 H 1.365809864670E-02 -1.215318018706E+00 -4.745231760279E+00 118 1 H 2.542948884689E+00 4.228620724034E+00 -2.715087093008E-01 119 1 H -2.542948884689E+00 -4.228620724034E+00 2.715087093008E-01 120 1 H 3.647949931029E+00 -2.511960230914E+00 2.191815762355E+00 121 1 H 2.265433611592E+00 -1.175132009721E+00 -4.231833473602E+00 122 1 H -2.265433611592E+00 1.175132009721E+00 4.231833473602E+00 123 1 H 3.816137088409E+00 -3.733088986020E-01 3.048302327150E+00 124 1 H -1.287754299426E+00 6.785335825108E-01 -4.609477405629E+00 125 1 H 1.287754299426E+00 -6.785335825108E-01 4.609477405629E+00 126 1 H -4.303355602350E-01 -3.675412515273E+00 -3.110008851991E+00 127 1 H -3.816137088409E+00 3.733088986020E-01 -3.048302327150E+00 128 1 H -2.438105111079E+00 -3.755273845796E+00 -1.986950099883E+00 129 1 H -4.292557262323E+00 -1.431015184426E+00 -1.700631824620E+00 130 1 H 2.438105111079E+00 3.755273845796E+00 1.986950099883E+00 131 1 H -6.982615806135E+00 1.178184567531E+00 -3.956622372810E+00 132 1 H 6.982615806135E+00 -1.178184567531E+00 3.956622372810E+00 133 1 H -3.190253880151E+00 -7.018021981416E+00 -2.523796866000E+00 134 1 H 3.190253880151E+00 7.018021981416E+00 2.523796866000E+00 135 1 H 9.336553954131E-01 -9.664617708346E-01 -7.999633880398E+00 136 1 H -9.336553954131E-01 9.664617708346E-01 7.999633880398E+00 137 1 H -6.204719079276E+00 -6.539219572681E-01 -5.138919388766E+00 138 1 H 6.204719079276E+00 6.539219572681E-01 5.138919388766E+00 139 1 H -3.622407411625E+00 -5.731986370848E+00 -4.399675221169E+00 140 1 H 3.622407411625E+00 5.731986370848E+00 4.399675221169E+00 141 1 H -1.231109790249E+00 -1.760419077579E+00 -7.792299956932E+00 142 1 H 1.231109790249E+00 1.760419077579E+00 7.792299956932E+00 143 1 H 4.303355602350E-01 3.675412515273E+00 3.110008851991E+00 144 1 H 3.473084613775E-01 -2.726378481737E+00 4.082503683486E+00 145 1 H 4.292557262323E+00 1.431015184426E+00 1.700631824620E+00 146 1 H -3.473084613775E-01 2.726378481737E+00 -4.082503683486E+00 147 1 H 7.315368447938E+00 -3.722290832240E-01 -1.239067018809E+00 148 1 H -7.315368447938E+00 3.722290832240E-01 1.239067018809E+00 149 1 H -1.887616375397E+00 7.096903564964E+00 1.122194860760E+00 150 1 H 1.887616375397E+00 -7.096903564964E+00 -1.122194860760E+00 151 1 H -1.602293705110E+00 -3.906554526113E+00 6.112278111609E+00 152 1 H 1.602293705110E+00 3.906554526113E+00 -6.112278111609E+00 153 1 H 8.213895834195E-01 -1.912630359999E+00 7.241877755350E+00 154 1 H -8.213895834195E-01 1.912630359999E+00 -7.241877755350E+00 155 1 H 7.234740044384E+00 1.351443782887E+00 1.615476820340E+00 156 1 H -7.234740044384E+00 -1.351443782887E+00 -1.615476820340E+00 157 1 H 1.765066064126E-02 6.508939542333E+00 3.796185408224E+00 158 1 H -1.765066064127E-02 -6.508939542333E+00 -3.796185408224E+00 159 1 H 2.344304029907E+00 -2.578395557977E-01 6.726011207678E+00 160 1 H -2.344304029907E+00 2.578395557977E-01 -6.726011207678E+00 161 1 H 5.910802761454E+00 2.315366602120E+00 3.240826684654E+00 162 1 H -5.910802761454E+00 -2.315366602120E+00 -3.240826684654E+00 163 1 H 1.269166356863E+00 4.958767902896E+00 4.959970466726E+00 164 1 H -1.269166356863E+00 -4.958767902896E+00 -4.959970466726E+00 165 1 H 4.490958060289E+00 -3.207507766324E+00 -2.452217297185E+00 166 1 H -4.490958060289E+00 3.207507766324E+00 2.452217297185E+00 167 1 H -1.494150520024E+00 5.239923504430E+00 -2.604015348294E+00 168 1 H 1.494150520024E+00 -5.239923504430E+00 2.604015348294E+00 169 1 H -4.283509675378E+00 -2.980297172337E+00 3.039663413672E+00 170 1 H 4.283509675378E+00 2.980297172337E+00 -3.039663413672E+00 171 1 H 4.756152067079E+00 1.139896097245E+00 -5.479539405888E-01 172 1 H -1.549674276457E+00 4.204468255168E+00 2.035081189259E+00 173 1 H 1.549674276457E+00 -4.204468255168E+00 -2.035081189259E+00 174 1 H -4.756152067079E+00 -1.139896097245E+00 5.479539405888E-01 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 CO -6.831 9.268 -0.279 1 S 3.258E+05 2.257E-04 0.000E+00 0.000E+00 4.884E+04 1.750E-03 0.000E+00 0.000E+00 1.111E+04 9.100E-03 0.000E+00 0.000E+00 3.146E+03 3.700E-02 0.000E+00 0.000E+00 1.024E+03 1.204E-01 0.000E+00 0.000E+00 3.680E+02 2.860E-01 0.000E+00 0.000E+00 1.429E+02 4.091E-01 0.000E+00 0.000E+00 5.648E+01 2.150E-01 0.000E+00 0.000E+00 2 S 3.564E+02-2.477E-02 0.000E+00 0.000E+00 1.103E+02-1.170E-01 0.000E+00 0.000E+00 1.766E+01 5.522E-01 0.000E+00 0.000E+00 7.506E+00 5.325E-01 0.000E+00 0.000E+00 3 S 1.150E+01-2.294E-01 0.000E+00 0.000E+00 1.908E+00 7.118E-01 0.000E+00 0.000E+00 4 S 1.608E+00 1.000E+00 0.000E+00 0.000E+00 5 S 7.956E-01 1.000E+00 0.000E+00 0.000E+00 6 S 1.557E-01 1.000E+00 0.000E+00 0.000E+00 7- 9 P 1.731E+03 0.000E+00 2.391E-03 0.000E+00 4.099E+02 0.000E+00 1.938E-02 0.000E+00 1.315E+02 0.000E+00 9.091E-02 0.000E+00 4.899E+01 0.000E+00 2.615E-01 0.000E+00 1.954E+01 0.000E+00 4.216E-01 0.000E+00 7.929E+00 0.000E+00 2.457E-01 0.000E+00 10- 12 P 3.108E+01 0.000E+00-2.944E-02 0.000E+00 4.284E+00 0.000E+00 5.562E-01 0.000E+00 1.702E+00 0.000E+00 9.677E-01 0.000E+00 13- 15 P 1.163E+00 0.000E+00 1.000E+00 0.000E+00 16- 18 P 5.019E-01 0.000E+00 1.000E+00 0.000E+00 19- 23 D 6.814E+01 0.000E+00 0.000E+00 1.198E-02 1.969E+01 0.000E+00 0.000E+00 7.369E-02 6.932E+00 0.000E+00 0.000E+00 2.309E-01 2.603E+00 0.000E+00 0.000E+00 3.928E-01 24- 28 D 9.207E-01 0.000E+00 0.000E+00 1.000E+00 29- 33 D 2.922E-01 0.000E+00 0.000E+00 1.000E+00 34- 40 F 1.903E+00 0.000E+00 0.000E+00 1.000E+00 2 CO 9.629 -0.240 -6.313 3 CO -9.629 0.240 6.313 4 CO 6.831 -9.268 0.279 5 CO -3.129 -9.272 6.073 6 CO 3.129 9.272 -6.073 7 N -8.822 2.518 3.419 241 S 1.973E+04 2.189E-04 0.000E+00 0.000E+00 2.958E+03 1.696E-03 0.000E+00 0.000E+00 6.732E+02 8.795E-03 0.000E+00 0.000E+00 1.907E+02 3.536E-02 0.000E+00 0.000E+00 6.230E+01 1.110E-01 0.000E+00 0.000E+00 2.265E+01 2.498E-01 0.000E+00 0.000E+00 242 S 8.979E+00 4.062E-01 0.000E+00 0.000E+00 3.686E+00 2.434E-01 0.000E+00 0.000E+00 243 S 7.865E-01 1.000E+00 0.000E+00 0.000E+00 244 S 2.678E-01 1.000E+00 0.000E+00 0.000E+00 245- 247 P 4.920E+01 0.000E+00 5.555E-03 0.000E+00 1.135E+01 0.000E+00 3.805E-02 0.000E+00 3.427E+00 0.000E+00 1.495E-01 0.000E+00 1.179E+00 0.000E+00 3.495E-01 0.000E+00 248- 250 P 3.780E-01 0.000E+00 1.000E+00 0.000E+00 251- 253 P 1.474E-01 0.000E+00 1.000E+00 0.000E+00 254- 258 D 3.612E-01 0.000E+00 0.000E+00 1.000E+00 8 N -5.605 -11.747 4.737 9 N 12.915 1.275 -5.399 10 N -12.915 -1.275 5.399 11 N -7.023 11.957 2.302 12 N 7.023 -11.957 -2.302 13 N -1.847 -10.251 9.438 14 N 1.847 10.251 -9.438 15 N 8.822 -2.518 -3.419 16 N 5.605 11.747 -4.737 17 N -3.189 9.172 -1.250 18 N 3.189 -9.172 1.250 19 N -0.503 -9.224 3.386 20 N 9.723 -1.871 -9.685 21 N -9.723 1.871 9.685 22 N -9.245 9.840 -3.088 23 N 9.245 -9.840 3.088 24 N 0.503 9.224 -3.386 25 N -7.836 5.870 0.970 26 N -6.846 -2.254 6.698 27 N 7.836 -5.870 -0.970 28 N -4.426 -5.765 6.560 29 N 4.426 5.765 -6.560 30 N 6.846 2.254 -6.698 31 C -1.015 -8.581 0.863 673 S 1.358E+04 2.225E-04 0.000E+00 0.000E+00 2.035E+03 1.723E-03 0.000E+00 0.000E+00 4.632E+02 8.926E-03 0.000E+00 0.000E+00 1.312E+02 3.573E-02 0.000E+00 0.000E+00 4.285E+01 1.108E-01 0.000E+00 0.000E+00 1.558E+01 2.430E-01 0.000E+00 0.000E+00 674 S 6.207E+00 4.144E-01 0.000E+00 0.000E+00 2.576E+00 2.374E-01 0.000E+00 0.000E+00 675 S 4.941E-01 1.000E+00 0.000E+00 0.000E+00 676 S 1.644E-01 1.000E+00 0.000E+00 0.000E+00 677- 679 P 3.470E+01 0.000E+00 5.333E-03 0.000E+00 7.958E+00 0.000E+00 3.586E-02 0.000E+00 2.378E+00 0.000E+00 1.422E-01 0.000E+00 8.143E-01 0.000E+00 3.427E-01 0.000E+00 680- 682 P 5.662E-01 0.000E+00 1.000E+00 0.000E+00 683- 685 P 1.974E-01 0.000E+00 1.000E+00 0.000E+00 686- 690 D 5.792E-01 0.000E+00 0.000E+00 1.000E+00 32 C 7.836 -3.700 0.557 33 C -7.836 3.700 -0.557 34 C -4.362 -1.574 7.342 35 C 4.362 1.574 -7.342 36 C 9.198 -11.545 5.077 37 C 3.315 -0.757 -7.955 38 C -0.710 1.394 -8.375 39 C 0.710 -1.394 8.375 40 C -0.831 -7.382 -4.172 41 C 0.831 7.382 4.172 42 C -8.068 -1.091 -2.512 43 C 8.068 1.091 2.512 44 C 0.327 3.693 -7.766 45 C 1.015 8.581 -0.863 46 C -3.275 -8.000 -0.345 47 C -3.315 0.757 7.955 48 C -7.324 3.390 -3.116 49 C 7.324 -3.390 3.116 50 C -9.198 11.545 -5.077 51 C 3.275 8.000 0.345 52 C 0.776 -0.777 -8.501 53 C 1.398 -7.953 -2.976 54 C -0.776 0.777 8.501 55 C -7.494 0.972 -4.046 56 C 7.494 -0.972 4.046 57 C -3.125 -7.445 -2.878 58 C 3.125 7.445 2.878 59 C 10.810 -4.119 -10.481 60 C -10.810 4.119 10.481 61 C -0.327 -3.693 7.766 62 C 2.876 3.756 -7.232 63 C -1.398 7.953 2.976 64 C 8.961 -12.724 -3.911 65 C 0.388 12.499 8.886 66 C -14.278 -3.835 -4.095 67 C 14.278 3.835 4.095 68 C -2.980 3.335 -14.674 69 C 2.980 -3.335 14.674 70 C 0.454 12.330 -10.259 71 C -0.454 -12.330 10.259 72 C -8.961 12.724 3.911 73 C 4.722 -1.513 14.107 74 C -14.322 -3.222 6.479 75 C 14.322 3.222 -6.479 76 C -8.686 0.920 11.777 77 C 8.686 -0.920 -11.777 78 C 5.129 13.424 -2.915 79 C -5.129 -13.424 2.915 80 C 11.396 -8.568 3.424 81 C -0.388 -12.499 -8.886 82 C -4.722 1.513 -14.107 83 C -8.570 -0.783 0.014 84 C 6.694 4.700 -6.250 85 C 8.570 0.783 -0.014 86 C 8.101 12.207 -5.387 87 C -2.876 -3.756 7.232 88 C 1.284 -8.535 -0.438 89 C -1.284 8.535 0.438 90 C -8.430 1.634 0.980 91 C 8.430 -1.634 -0.980 92 C -6.694 -4.700 6.250 93 C 12.813 4.959 5.903 94 C 1.972 -9.501 3.438 95 C -1.972 9.501 -3.438 96 C -8.396 5.000 3.237 97 C 8.396 -5.000 -3.237 98 C -1.758 -10.767 -10.227 99 C 1.758 10.767 10.227 100 C -12.813 -4.959 -5.903 101 C -8.101 -12.207 5.387 102 C -12.645 0.015 -10.532 103 C 12.193 -5.919 -9.196 104 C -7.978 -12.081 -7.824 105 C -12.193 5.919 9.196 106 C 1.238 4.038 15.905 107 C -1.238 -4.038 -15.905 108 C 7.978 12.081 7.824 109 C -11.396 8.568 -3.424 110 C 12.645 -0.015 10.532 111 C -9.648 -11.117 7.183 112 C 7.481 -13.399 5.723 113 C 9.648 11.117 -7.183 114 C -7.481 13.399 -5.723 115 H -6.894 4.747 -4.142 2185 S 3.406E+01 6.025E-03 0.000E+00 0.000E+00 5.124E+00 4.502E-02 0.000E+00 0.000E+00 1.165E+00 2.019E-01 0.000E+00 0.000E+00 2186 S 5.157E-01 1.000E+00 0.000E+00 0.000E+00 2187 S 1.795E-01 1.000E+00 0.000E+00 0.000E+00 2188- 2190 P 5.000E-01 0.000E+00 1.000E+00 0.000E+00 116 H -0.026 2.297 8.967 117 H 0.026 -2.297 -8.967 118 H 4.805 7.991 -0.513 119 H -4.805 -7.991 0.513 120 H 6.894 -4.747 4.142 121 H 4.281 -2.221 -7.997 122 H -4.281 2.221 7.997 123 H 7.211 -0.705 5.760 124 H -2.434 1.282 -8.711 125 H 2.434 -1.282 8.711 126 H -0.813 -6.946 -5.877 127 H -7.211 0.705 -5.760 128 H -4.607 -7.096 -3.755 129 H -8.112 -2.704 -3.214 130 H 4.607 7.096 3.755 131 H -13.195 2.226 -7.477 132 H 13.195 -2.226 7.477 133 H -6.029 -13.262 -4.769 134 H 6.029 13.262 4.769 135 H 1.764 -1.826 -15.117 136 H -1.764 1.826 15.117 137 H -11.725 -1.236 -9.711 138 H 11.725 1.236 9.711 139 H -6.845 -10.832 -8.314 140 H 6.845 10.832 8.314 141 H -2.326 -3.327 -14.725 142 H 2.326 3.327 14.725 143 H 0.813 6.946 5.877 144 H 0.656 -5.152 7.715 145 H 8.112 2.704 3.214 146 H -0.656 5.152 -7.715 147 H 13.824 -0.703 -2.341 148 H -13.824 0.703 2.341 149 H -3.567 13.411 2.121 150 H 3.567 -13.411 -2.121 151 H -3.028 -7.382 11.551 152 H 3.028 7.382 -11.551 153 H 1.552 -3.614 13.685 154 H -1.552 3.614 -13.685 155 H 13.672 2.554 3.053 156 H -13.672 -2.554 -3.053 157 H 0.033 12.300 7.174 158 H -0.033 -12.300 -7.174 159 H 4.430 -0.487 12.710 160 H -4.430 0.487 -12.710 161 H 11.170 4.375 6.124 162 H -11.170 -4.375 -6.124 163 H 2.398 9.371 9.373 164 H -2.398 -9.371 -9.373 165 H 8.487 -6.061 -4.634 166 H -8.487 6.061 4.634 167 H -2.824 9.902 -4.921 168 H 2.824 -9.902 4.921 169 H -8.095 -5.632 5.744 170 H 8.095 5.632 -5.744 171 H 8.988 2.154 -1.035 172 H -2.928 7.945 3.846 173 H 2.928 -7.945 -3.846 174 H -8.988 -2.154 1.035 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** SPINLOCK **** LOCK IN A GIVEN SPIN STATE ALPHA-BETA ELECTRONS LOCKED TO 0 FOR 100 SCF CYCLES SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS ATOMIC SPINS SET TO (ATOM, AT. N., SPIN) 1 27 1 2 27-1 3 27 1 4 27-1 5 27 1 6 27-1 7 7 0 8 7 0 9 7 0 10 7 0 11 7 0 12 7 0 13 7 0 14 7 0 15 7 0 16 7 0 17 7 0 18 7 0 19 7 0 20 7 0 21 7 0 22 7 0 23 7 0 24 7 0 25 7 0 26 7 0 27 7 0 28 7 0 29 7 0 30 7 0 31 6 0 32 6 0 33 6 0 34 6 0 35 6 0 36 6 0 37 6 0 38 6 0 39 6 0 40 6 0 41 6 0 42 6 0 43 6 0 44 6 0 45 6 0 46 6 0 47 6 0 48 6 0 49 6 0 50 6 0 51 6 0 52 6 0 53 6 0 54 6 0 55 6 0 56 6 0 57 6 0 58 6 0 59 6 0 60 6 0 61 6 0 62 6 0 63 6 0 64 6 0 65 6 0 66 6 0 67 6 0 68 6 0 69 6 0 70 6 0 71 6 0 72 6 0 73 6 0 74 6 0 75 6 0 76 6 0 77 6 0 78 6 0 79 6 0 80 6 0 81 6 0 82 6 0 83 6 0 84 6 0 85 6 0 86 6 0 87 6 0 88 6 0 89 6 0 90 6 0 91 6 0 92 6 0 93 6 0 94 6 0 95 6 0 96 6 0 97 6 0 98 6 0 99 6 0 100 6 0 101 6 0 102 6 0 103 6 0 104 6 0 105 6 0 106 6 0 107 6 0 108 6 0 109 6 0 110 6 0 111 6 0 112 6 0 113 6 0 114 6 0 115 1 0 116 1 0 117 1 0 118 1 0 119 1 0 120 1 0 121 1 0 122 1 0 123 1 0 124 1 0 125 1 0 126 1 0 127 1 0 128 1 0 129 1 0 130 1 0 131 1 0 132 1 0 133 1 0 134 1 0 135 1 0 136 1 0 137 1 0 138 1 0 139 1 0 140 1 0 141 1 0 142 1 0 143 1 0 144 1 0 145 1 0 146 1 0 147 1 0 148 1 0 149 1 0 150 1 0 151 1 0 152 1 0 153 1 0 154 1 0 155 1 0 156 1 0 157 1 0 158 1 0 159 1 0 160 1 0 161 1 0 162 1 0 163 1 0 164 1 0 165 1 0 166 1 0 167 1 0 168 1 0 169 1 0 170 1 0 171 1 0 172 1 0 173 1 0 174 1 0 ******************************************************************************* N. OF ATOMS PER CELL 174 COULOMB OVERLAP TOL (T1) 10** -6 NUMBER OF SHELLS 1188 COULOMB PENETRATION TOL (T2) 10** -6 NUMBER OF AO 2544 EXCHANGE OVERLAP TOL (T3) 10** 20 N. OF ELECTRONS PER CELL 894 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** 20 CORE ELECTRONS PER CELL 324 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** 20 N. OF SYMMETRY OPERATORS 1 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] SPIN POLARIZED DFT SELECTED CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 ******************************************************************************* MAX NUMBER OF SCF CYCLES 50 CONVERGENCE ON DELTAP 10**-16 WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**- 6 SHRINK. FACT.(MONKH.) 1 1 1 NUMBER OF K POINTS IN THE IBZ 1 SHRINKING FACTOR(GILAT NET) 1 NUMBER OF K POINTS(GILAT NET) 1 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 1) 1-R( 0 0 0) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 25.7156988 -7.9818366 0.0000000 0.2443327 0.0000000 0.1135137 0.0000000 26.9259518 0.0000000 0.0724291 0.2333505 0.1135137 -10.8349482 -7.9818366 23.3216865 0.0000000 0.0000000 0.2694138 DISK SPACE FOR EIGENVECTORS (FTN 10) 6471936 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS DISABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 3.31 TCPU 0.91 MATRIX SIZE: P(G) 939294, F(G) 470919, P(G) IRR 473529, F(G) IRR 473529 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 3.55 TCPU 1.15 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 CO 1 1.9750 3.7322 11 N 0 0 0 1 CO 1 1.9831 3.7475 22 N 0 0 0 1 CO 1 1.9880 3.7568 25 N 0 0 0 1 CO 1 1.9954 3.7707 17 N 0 0 0 1 CO 1 2.9479 5.5707 79 C 0 1 0 1 CO 1 2.9564 5.5868 109 C 0 0 0 2 CO 1 1.9750 3.7322 9 N 0 0 0 2 CO 1 1.9831 3.7475 20 N 0 0 0 2 CO 1 1.9880 3.7568 30 N 0 0 0 2 CO 1 1.9954 3.7707 15 N 0 0 0 2 CO 1 2.9479 5.5707 109 C 1 0 0 2 CO 1 2.9564 5.5868 77 C 0 0 0 3 CO 1 1.9750 3.7322 10 N 0 0 0 3 CO 1 1.9831 3.7475 21 N 0 0 0 3 CO 1 1.9880 3.7568 26 N 0 0 0 3 CO 1 1.9954 3.7707 7 N 0 0 0 3 CO 1 2.9479 5.5707 80 C -1 0 0 3 CO 1 2.9564 5.5868 76 C 0 0 0 4 CO 1 1.9750 3.7322 12 N 0 0 0 4 CO 1 1.9831 3.7475 23 N 0 0 0 4 CO 1 1.9880 3.7568 27 N 0 0 0 4 CO 1 1.9954 3.7707 18 N 0 0 0 4 CO 1 2.9479 5.5707 78 C 0-1 0 4 CO 1 2.9564 5.5868 80 C 0 0 0 5 CO 1 1.9750 3.7322 13 N 0 0 0 5 CO 1 1.9831 3.7475 8 N 0 0 0 5 CO 1 1.9880 3.7568 19 N 0 0 0 5 CO 1 1.9954 3.7707 28 N 0 0 0 5 CO 1 2.9479 5.5707 77 C 0 0 1 5 CO 1 2.9564 5.5868 79 C 0 0 0 6 CO 1 1.9750 3.7322 14 N 0 0 0 6 CO 1 1.9831 3.7475 16 N 0 0 0 6 CO 1 1.9880 3.7568 24 N 0 0 0 6 CO 1 1.9954 3.7707 29 N 0 0 0 6 CO 1 2.9479 5.5707 76 C 0 0-1 6 CO 1 2.9564 5.5868 78 C 0 0 0 7 N 1 1.3360 2.5247 96 C 0 0 0 7 N 1 1.3888 2.6245 90 C 0 0 0 7 N 1 1.9900 3.7605 166 H 0 0 0 7 N 1 1.9954 3.7707 3 CO 0 0 0 7 N 1 2.2562 4.2637 33 C 0 0 0 7 N 1 2.2577 4.2664 25 N 0 0 0 8 N 1 1.3341 2.5211 79 C 0 0 0 8 N 1 1.3864 2.6200 101 C 0 0 0 8 N 1 1.9831 3.7475 5 CO 0 0 0 8 N 1 1.9888 3.7582 149 H 0-1 0 8 N 1 2.2433 4.2393 72 C 0-1 0 8 N 1 2.2650 4.2802 11 N 0-1 0 9 N 1 1.3333 2.5196 109 C 1 0 0 9 N 1 1.3935 2.6332 75 C 0 0 0 9 N 1 1.9750 3.7322 2 CO 0 0 0 9 N 1 1.9862 3.7534 147 H 0 0 0 9 N 1 2.2646 4.2795 50 C 1 0 0 9 N 1 2.2650 4.2802 22 N 1 0 0 10 N 1 1.3333 2.5196 80 C -1 0 0 10 N 1 1.3935 2.6332 74 C 0 0 0 10 N 1 1.9750 3.7322 3 CO 0 0 0 10 N 1 1.9862 3.7534 148 H 0 0 0 10 N 1 2.2646 4.2795 36 C -1 0 0 10 N 1 2.2650 4.2802 23 N -1 0 0 11 N 1 1.3333 2.5196 79 C 0 1 0 11 N 1 1.3935 2.6332 72 C 0 0 0 11 N 1 1.9750 3.7322 1 CO 0 0 0 11 N 1 1.9862 3.7534 149 H 0 0 0 11 N 1 2.2646 4.2795 101 C 0 1 0 11 N 1 2.2650 4.2802 8 N 0 1 0 12 N 1 1.3333 2.5196 78 C 0-1 0 12 N 1 1.3935 2.6332 64 C 0 0 0 12 N 1 1.9750 3.7322 4 CO 0 0 0 12 N 1 1.9862 3.7534 150 H 0 0 0 12 N 1 2.2646 4.2795 86 C 0-1 0 12 N 1 2.2650 4.2802 16 N 0-1 0 13 N 1 1.3333 2.5196 77 C 0 0 1 13 N 1 1.3935 2.6332 71 C 0 0 0 13 N 1 1.9750 3.7322 5 CO 0 0 0 13 N 1 1.9862 3.7534 151 H 0 0 0 13 N 1 2.2646 4.2795 59 C 0 0 1 13 N 1 2.2650 4.2802 20 N 0 0 1 14 N 1 1.3333 2.5196 76 C 0 0-1 14 N 1 1.3935 2.6332 70 C 0 0 0 14 N 1 1.9750 3.7322 6 CO 0 0 0 14 N 1 1.9862 3.7534 152 H 0 0 0 14 N 1 2.2646 4.2795 60 C 0 0-1 14 N 1 2.2650 4.2802 21 N 0 0-1 15 N 1 1.3360 2.5247 97 C 0 0 0 15 N 1 1.3888 2.6245 91 C 0 0 0 15 N 1 1.9900 3.7605 165 H 0 0 0 15 N 1 1.9954 3.7707 2 CO 0 0 0 15 N 1 2.2562 4.2637 32 C 0 0 0 15 N 1 2.2577 4.2664 27 N 0 0 0 16 N 1 1.3341 2.5211 78 C 0 0 0 16 N 1 1.3864 2.6200 86 C 0 0 0 16 N 1 1.9831 3.7475 6 CO 0 0 0 16 N 1 1.9888 3.7582 150 H 0 1 0 16 N 1 2.2433 4.2393 64 C 0 1 0 16 N 1 2.2650 4.2802 12 N 0 1 0 17 N 1 1.3360 2.5247 95 C 0 0 0 17 N 1 1.3888 2.6245 89 C 0 0 0 17 N 1 1.9900 3.7605 167 H 0 0 0 17 N 1 1.9954 3.7707 1 CO 0 0 0 17 N 1 2.2562 4.2637 45 C 0 0 0 17 N 1 2.2577 4.2664 24 N 0 0 0 18 N 1 1.3360 2.5247 94 C 0 0 0 18 N 1 1.3888 2.6245 88 C 0 0 0 18 N 1 1.9900 3.7605 168 H 0 0 0 18 N 1 1.9954 3.7707 4 CO 0 0 0 18 N 1 2.2562 4.2637 31 C 0 0 0 18 N 1 2.2577 4.2664 19 N 0 0 0 19 N 1 1.3185 2.4916 94 C 0 0 0 19 N 1 1.4044 2.6540 31 C 0 0 0 19 N 1 1.9717 3.7260 168 H 0 0 0 19 N 1 1.9880 3.7568 5 CO 0 0 0 19 N 1 2.2577 4.2664 18 N 0 0 0 19 N 1 2.2636 4.2776 88 C 0 0 0 20 N 1 1.3341 2.5211 77 C 0 0 0 20 N 1 1.3864 2.6200 59 C 0 0 0 20 N 1 1.9831 3.7475 2 CO 0 0 0 20 N 1 1.9888 3.7582 151 H 0 0-1 20 N 1 2.2433 4.2393 71 C 0 0-1 20 N 1 2.2650 4.2802 13 N 0 0-1 21 N 1 1.3341 2.5211 76 C 0 0 0 21 N 1 1.3864 2.6200 60 C 0 0 0 21 N 1 1.9831 3.7475 3 CO 0 0 0 21 N 1 1.9888 3.7582 152 H 0 0 1 21 N 1 2.2433 4.2393 70 C 0 0 1 21 N 1 2.2650 4.2802 14 N 0 0 1 22 N 1 1.3341 2.5211 109 C 0 0 0 22 N 1 1.3864 2.6200 50 C 0 0 0 22 N 1 1.9831 3.7475 1 CO 0 0 0 22 N 1 1.9888 3.7582 147 H -1 0 0 22 N 1 2.2433 4.2393 75 C -1 0 0 22 N 1 2.2650 4.2802 9 N -1 0 0 23 N 1 1.3341 2.5211 80 C 0 0 0 23 N 1 1.3864 2.6200 36 C 0 0 0 23 N 1 1.9831 3.7475 4 CO 0 0 0 23 N 1 1.9888 3.7582 148 H 1 0 0 23 N 1 2.2433 4.2393 74 C 1 0 0 23 N 1 2.2650 4.2802 10 N 1 0 0 24 N 1 1.3185 2.4916 95 C 0 0 0 24 N 1 1.4044 2.6540 45 C 0 0 0 24 N 1 1.9717 3.7260 167 H 0 0 0 24 N 1 1.9880 3.7568 6 CO 0 0 0 24 N 1 2.2577 4.2664 17 N 0 0 0 24 N 1 2.2636 4.2776 89 C 0 0 0 25 N 1 1.3185 2.4916 96 C 0 0 0 25 N 1 1.4044 2.6540 33 C 0 0 0 25 N 1 1.9717 3.7260 166 H 0 0 0 25 N 1 1.9880 3.7568 1 CO 0 0 0 25 N 1 2.2577 4.2664 7 N 0 0 0 25 N 1 2.2636 4.2776 90 C 0 0 0 26 N 1 1.3185 2.4916 92 C 0 0 0 26 N 1 1.4044 2.6540 34 C 0 0 0 26 N 1 1.9717 3.7260 169 H 0 0 0 26 N 1 1.9880 3.7568 3 CO 0 0 0 26 N 1 2.2577 4.2664 28 N 0 0 0 26 N 1 2.2636 4.2776 87 C 0 0 0 27 N 1 1.3185 2.4916 97 C 0 0 0 27 N 1 1.4044 2.6540 32 C 0 0 0 27 N 1 1.9717 3.7260 165 H 0 0 0 27 N 1 1.9880 3.7568 4 CO 0 0 0 27 N 1 2.2577 4.2664 15 N 0 0 0 27 N 1 2.2636 4.2776 91 C 0 0 0 28 N 1 1.3360 2.5247 92 C 0 0 0 28 N 1 1.3888 2.6245 87 C 0 0 0 28 N 1 1.9900 3.7605 169 H 0 0 0 28 N 1 1.9954 3.7707 5 CO 0 0 0 28 N 1 2.2562 4.2637 34 C 0 0 0 28 N 1 2.2577 4.2664 26 N 0 0 0 29 N 1 1.3360 2.5247 84 C 0 0 0 29 N 1 1.3888 2.6245 62 C 0 0 0 29 N 1 1.9900 3.7605 170 H 0 0 0 29 N 1 1.9954 3.7707 6 CO 0 0 0 29 N 1 2.2562 4.2637 35 C 0 0 0 29 N 1 2.2577 4.2664 30 N 0 0 0 30 N 1 1.3185 2.4916 84 C 0 0 0 30 N 1 1.4044 2.6540 35 C 0 0 0 30 N 1 1.9717 3.7260 170 H 0 0 0 30 N 1 1.9880 3.7568 2 CO 0 0 0 30 N 1 2.2577 4.2664 29 N 0 0 0 30 N 1 2.2636 4.2776 62 C 0 0 0 31 C 1 1.3904 2.6274 46 C 0 0 0 31 C 1 1.3983 2.6424 88 C 0 0 0 31 C 1 1.4044 2.6540 19 N 0 0 0 31 C 1 2.0381 3.8515 119 H 0 0 0 31 C 1 2.1431 4.0499 94 C 0 0 0 31 C 1 2.2562 4.2637 18 N 0 0 0 32 C 1 1.3904 2.6274 49 C 0 0 0 32 C 1 1.3983 2.6424 91 C 0 0 0 32 C 1 1.4044 2.6540 27 N 0 0 0 32 C 1 2.0381 3.8515 120 H 0 0 0 32 C 1 2.1431 4.0499 97 C 0 0 0 32 C 1 2.2562 4.2637 15 N 0 0 0 33 C 1 1.3904 2.6274 48 C 0 0 0 33 C 1 1.3983 2.6424 90 C 0 0 0 33 C 1 1.4044 2.6540 25 N 0 0 0 33 C 1 2.0381 3.8515 115 H 0 0 0 33 C 1 2.1431 4.0499 96 C 0 0 0 33 C 1 2.2562 4.2637 7 N 0 0 0 34 C 1 1.3904 2.6274 47 C 0 0 0 34 C 1 1.3983 2.6424 87 C 0 0 0 34 C 1 1.4044 2.6540 26 N 0 0 0 34 C 1 2.0381 3.8515 122 H 0 0 0 34 C 1 2.1431 4.0499 92 C 0 0 0 34 C 1 2.2562 4.2637 28 N 0 0 0 35 C 1 1.3904 2.6274 37 C 0 0 0 35 C 1 1.3983 2.6424 62 C 0 0 0 35 C 1 1.4044 2.6540 30 N 0 0 0 35 C 1 2.0381 3.8515 121 H 0 0 0 35 C 1 2.1431 4.0499 84 C 0 0 0 35 C 1 2.2562 4.2637 29 N 0 0 0 36 C 1 1.3804 2.6087 112 C 0 0 0 36 C 1 1.3864 2.6200 23 N 0 0 0 36 C 1 1.3902 2.6270 74 C 1 0 0 36 C 1 2.0240 3.8249 134 H 0-1 0 36 C 1 2.1445 4.0526 80 C 0 0 0 36 C 1 2.2646 4.2795 10 N 1 0 0 37 C 1 0.9284 1.7545 121 H 0 0 0 37 C 1 1.3744 2.5973 52 C 0 0 0 37 C 1 1.3904 2.6274 35 C 0 0 0 37 C 1 1.9952 3.7705 117 H 0 0 0 37 C 1 2.4251 4.5828 38 C 0 0 0 37 C 1 2.4296 4.5912 62 C 0 0 0 38 C 1 0.9312 1.7598 124 H 0 0 0 38 C 1 1.3725 2.5936 44 C 0 0 0 38 C 1 1.3940 2.6342 52 C 0 0 0 38 C 1 2.0161 3.8098 117 H 0 0 0 38 C 1 2.0192 3.8157 146 H 0 0 0 38 C 1 2.3514 4.4435 62 C 0 0 0 39 C 1 0.9312 1.7598 125 H 0 0 0 39 C 1 1.3725 2.5936 61 C 0 0 0 39 C 1 1.3940 2.6342 54 C 0 0 0 39 C 1 2.0161 3.8098 116 H 0 0 0 39 C 1 2.0192 3.8157 144 H 0 0 0 39 C 1 2.3514 4.4435 87 C 0 0 0 40 C 1 0.9312 1.7598 126 H 0 0 0 40 C 1 1.3725 2.5936 53 C 0 0 0 40 C 1 1.3940 2.6342 57 C 0 0 0 40 C 1 2.0161 3.8098 128 H 0 0 0 40 C 1 2.0192 3.8157 173 H 0 0 0 40 C 1 2.3514 4.4435 88 C 0 0 0 41 C 1 0.9312 1.7598 143 H 0 0 0 41 C 1 1.3725 2.5936 63 C 0 0 0 41 C 1 1.3940 2.6342 58 C 0 0 0 41 C 1 2.0161 3.8098 130 H 0 0 0 41 C 1 2.0192 3.8157 172 H 0 0 0 41 C 1 2.3514 4.4435 89 C 0 0 0 42 C 1 0.9312 1.7598 129 H 0 0 0 42 C 1 1.3725 2.5936 83 C 0 0 0 42 C 1 1.3940 2.6342 55 C 0 0 0 42 C 1 2.0161 3.8098 127 H 0 0 0 42 C 1 2.0192 3.8157 174 H 0 0 0 42 C 1 2.3514 4.4435 90 C 0 0 0 43 C 1 0.9312 1.7598 145 H 0 0 0 43 C 1 1.3725 2.5936 85 C 0 0 0 43 C 1 1.3940 2.6342 56 C 0 0 0 43 C 1 2.0161 3.8098 123 H 0 0 0 43 C 1 2.0192 3.8157 171 H 0 0 0 43 C 1 2.3514 4.4435 91 C 0 0 0 44 C 1 0.9316 1.7604 146 H 0 0 0 44 C 1 1.3725 2.5936 38 C 0 0 0 44 C 1 1.3790 2.6059 62 C 0 0 0 44 C 1 2.0025 3.7843 124 H 0 0 0 44 C 1 2.4089 4.5521 52 C 0 0 0 44 C 1 2.4224 4.5777 35 C 0 0 0 45 C 1 1.3904 2.6274 51 C 0 0 0 45 C 1 1.3983 2.6424 89 C 0 0 0 45 C 1 1.4044 2.6540 24 N 0 0 0 45 C 1 2.0381 3.8515 118 H 0 0 0 45 C 1 2.1431 4.0499 95 C 0 0 0 45 C 1 2.2562 4.2637 17 N 0 0 0 46 C 1 0.9284 1.7545 119 H 0 0 0 46 C 1 1.3744 2.5973 57 C 0 0 0 46 C 1 1.3904 2.6274 31 C 0 0 0 46 C 1 1.9952 3.7705 128 H 0 0 0 46 C 1 2.4251 4.5828 40 C 0 0 0 46 C 1 2.4296 4.5912 88 C 0 0 0 47 C 1 0.9284 1.7545 122 H 0 0 0 47 C 1 1.3744 2.5973 54 C 0 0 0 47 C 1 1.3904 2.6274 34 C 0 0 0 47 C 1 1.9952 3.7705 116 H 0 0 0 47 C 1 2.4251 4.5828 39 C 0 0 0 47 C 1 2.4296 4.5912 87 C 0 0 0 48 C 1 0.9284 1.7545 115 H 0 0 0 48 C 1 1.3744 2.5973 55 C 0 0 0 48 C 1 1.3904 2.6274 33 C 0 0 0 48 C 1 1.9952 3.7705 127 H 0 0 0 48 C 1 2.4251 4.5828 42 C 0 0 0 48 C 1 2.4296 4.5912 90 C 0 0 0 49 C 1 0.9284 1.7545 120 H 0 0 0 49 C 1 1.3744 2.5973 56 C 0 0 0 49 C 1 1.3904 2.6274 32 C 0 0 0 49 C 1 1.9952 3.7705 123 H 0 0 0 49 C 1 2.4251 4.5828 43 C 0 0 0 49 C 1 2.4296 4.5912 91 C 0 0 0 50 C 1 1.3804 2.6087 114 C 0 0 0 50 C 1 1.3864 2.6200 22 N 0 0 0 50 C 1 1.3902 2.6270 75 C -1 0 0 50 C 1 2.0240 3.8249 133 H 0 1 0 50 C 1 2.1445 4.0526 109 C 0 0 0 50 C 1 2.2646 4.2795 9 N -1 0 0 51 C 1 0.9284 1.7545 118 H 0 0 0 51 C 1 1.3744 2.5973 58 C 0 0 0 51 C 1 1.3904 2.6274 45 C 0 0 0 51 C 1 1.9952 3.7705 130 H 0 0 0 51 C 1 2.4251 4.5828 41 C 0 0 0 51 C 1 2.4296 4.5912 89 C 0 0 0 52 C 1 0.9300 1.7575 117 H 0 0 0 52 C 1 1.3744 2.5973 37 C 0 0 0 52 C 1 1.3940 2.6342 38 C 0 0 0 52 C 1 2.0211 3.8193 124 H 0 0 0 52 C 1 2.0235 3.8239 121 H 0 0 0 52 C 1 2.3507 4.4422 35 C 0 0 0 53 C 1 0.9316 1.7604 173 H 0 0 0 53 C 1 1.3725 2.5936 40 C 0 0 0 53 C 1 1.3790 2.6059 88 C 0 0 0 53 C 1 2.0025 3.7843 126 H 0 0 0 53 C 1 2.4089 4.5521 57 C 0 0 0 53 C 1 2.4224 4.5777 31 C 0 0 0 54 C 1 0.9300 1.7575 116 H 0 0 0 54 C 1 1.3744 2.5973 47 C 0 0 0 54 C 1 1.3940 2.6342 39 C 0 0 0 54 C 1 2.0211 3.8193 125 H 0 0 0 54 C 1 2.0235 3.8239 122 H 0 0 0 54 C 1 2.3507 4.4422 34 C 0 0 0 55 C 1 0.9300 1.7575 127 H 0 0 0 55 C 1 1.3744 2.5973 48 C 0 0 0 55 C 1 1.3940 2.6342 42 C 0 0 0 55 C 1 2.0211 3.8193 129 H 0 0 0 55 C 1 2.0235 3.8239 115 H 0 0 0 55 C 1 2.3507 4.4422 33 C 0 0 0 56 C 1 0.9300 1.7575 123 H 0 0 0 56 C 1 1.3744 2.5973 49 C 0 0 0 56 C 1 1.3940 2.6342 43 C 0 0 0 56 C 1 2.0211 3.8193 145 H 0 0 0 56 C 1 2.0235 3.8239 120 H 0 0 0 56 C 1 2.3507 4.4422 32 C 0 0 0 57 C 1 0.9300 1.7575 128 H 0 0 0 57 C 1 1.3744 2.5973 46 C 0 0 0 57 C 1 1.3940 2.6342 40 C 0 0 0 57 C 1 2.0211 3.8193 126 H 0 0 0 57 C 1 2.0235 3.8239 119 H 0 0 0 57 C 1 2.3507 4.4422 31 C 0 0 0 58 C 1 0.9300 1.7575 130 H 0 0 0 58 C 1 1.3744 2.5973 51 C 0 0 0 58 C 1 1.3940 2.6342 41 C 0 0 0 58 C 1 2.0211 3.8193 143 H 0 0 0 58 C 1 2.0235 3.8239 118 H 0 0 0 58 C 1 2.3507 4.4422 45 C 0 0 0 59 C 1 1.3804 2.6087 103 C 0 0 0 59 C 1 1.3864 2.6200 20 N 0 0 0 59 C 1 1.3902 2.6270 71 C 0 0-1 59 C 1 2.0240 3.8249 131 H 1 0 0 59 C 1 2.1445 4.0526 77 C 0 0 0 59 C 1 2.2646 4.2795 13 N 0 0-1 60 C 1 1.3804 2.6087 105 C 0 0 0 60 C 1 1.3864 2.6200 21 N 0 0 0 60 C 1 1.3902 2.6270 70 C 0 0 1 60 C 1 2.0240 3.8249 132 H -1 0 0 60 C 1 2.1445 4.0526 76 C 0 0 0 60 C 1 2.2646 4.2795 14 N 0 0 1 61 C 1 0.9316 1.7604 144 H 0 0 0 61 C 1 1.3725 2.5936 39 C 0 0 0 61 C 1 1.3790 2.6059 87 C 0 0 0 61 C 1 2.0025 3.7843 125 H 0 0 0 61 C 1 2.4089 4.5521 54 C 0 0 0 61 C 1 2.4224 4.5777 34 C 0 0 0 62 C 1 1.3790 2.6059 44 C 0 0 0 62 C 1 1.3888 2.6245 29 N 0 0 0 62 C 1 1.3983 2.6424 35 C 0 0 0 62 C 1 2.0263 3.8291 146 H 0 0 0 62 C 1 2.1450 4.0534 84 C 0 0 0 62 C 1 2.2636 4.2776 30 N 0 0 0 63 C 1 0.9316 1.7604 172 H 0 0 0 63 C 1 1.3725 2.5936 41 C 0 0 0 63 C 1 1.3790 2.6059 89 C 0 0 0 63 C 1 2.0025 3.7843 143 H 0 0 0 63 C 1 2.4089 4.5521 58 C 0 0 0 63 C 1 2.4224 4.5777 45 C 0 0 0 64 C 1 1.3902 2.6270 86 C 0-1 0 64 C 1 1.3935 2.6332 12 N 0 0 0 64 C 1 1.3993 2.6443 66 C 1 0 0 64 C 1 2.0515 3.8767 156 H 1 0 0 64 C 1 2.1350 4.0346 78 C 0-1 0 64 C 1 2.2433 4.2393 16 N 0-1 0 65 C 1 0.9310 1.7594 157 H 0 0 0 65 C 1 1.3671 2.5835 99 C 0 0 0 65 C 1 1.3993 2.6443 71 C 0 1 0 65 C 1 1.9848 3.7507 163 H 0 0 0 65 C 1 2.4235 4.5798 102 C 1 1 1 65 C 1 2.4381 4.6074 59 C 0 1 1 66 C 1 0.9310 1.7594 156 H 0 0 0 66 C 1 1.3671 2.5835 100 C 0 0 0 66 C 1 1.3993 2.6443 64 C -1 0 0 66 C 1 1.9848 3.7507 162 H 0 0 0 66 C 1 2.4235 4.5798 106 C -1-1-1 66 C 1 2.4381 4.6074 86 C -1-1 0 67 C 1 0.9310 1.7594 155 H 0 0 0 67 C 1 1.3671 2.5835 93 C 0 0 0 67 C 1 1.3993 2.6443 72 C 1 0 0 67 C 1 1.9848 3.7507 161 H 0 0 0 67 C 1 2.4235 4.5798 107 C 1 1 1 67 C 1 2.4381 4.6074 101 C 1 1 0 68 C 1 0.9310 1.7594 154 H 0 0 0 68 C 1 1.3671 2.5835 82 C 0 0 0 68 C 1 1.3993 2.6443 74 C 0 0-1 68 C 1 1.9848 3.7507 160 H 0 0 0 68 C 1 2.4235 4.5798 108 C -1-1-1 68 C 1 2.4381 4.6074 36 C -1 0-1 69 C 1 0.9310 1.7594 153 H 0 0 0 69 C 1 1.3671 2.5835 73 C 0 0 0 69 C 1 1.3993 2.6443 75 C 0 0 1 69 C 1 1.9848 3.7507 159 H 0 0 0 69 C 1 2.4235 4.5798 104 C 1 1 1 69 C 1 2.4381 4.6074 50 C 1 0 1 70 C 1 1.3902 2.6270 60 C 0 0-1 70 C 1 1.3935 2.6332 14 N 0 0 0 70 C 1 1.3993 2.6443 81 C 0 1 0 70 C 1 2.0515 3.8767 158 H 0 1 0 70 C 1 2.1350 4.0346 76 C 0 0-1 70 C 1 2.2433 4.2393 21 N 0 0-1 71 C 1 1.3902 2.6270 59 C 0 0 1 71 C 1 1.3935 2.6332 13 N 0 0 0 71 C 1 1.3993 2.6443 65 C 0-1 0 71 C 1 2.0515 3.8767 157 H 0-1 0 71 C 1 2.1350 4.0346 77 C 0 0 1 71 C 1 2.2433 4.2393 20 N 0 0 1 72 C 1 1.3902 2.6270 101 C 0 1 0 72 C 1 1.3935 2.6332 11 N 0 0 0 72 C 1 1.3993 2.6443 67 C -1 0 0 72 C 1 2.0515 3.8767 155 H -1 0 0 72 C 1 2.1350 4.0346 79 C 0 1 0 72 C 1 2.2433 4.2393 8 N 0 1 0 73 C 1 0.9302 1.7577 159 H 0 0 0 73 C 1 1.3671 2.5835 69 C 0 0 0 73 C 1 1.3842 2.6157 104 C 1 1 1 73 C 1 2.0143 3.8064 139 H 1 1 1 73 C 1 2.0249 3.8265 153 H 0 0 0 73 C 1 2.3399 4.4217 75 C 0 0 1 74 C 1 1.3902 2.6270 36 C -1 0 0 74 C 1 1.3935 2.6332 10 N 0 0 0 74 C 1 1.3993 2.6443 68 C 0 0 1 74 C 1 2.0515 3.8767 154 H 0 0 1 74 C 1 2.1350 4.0346 80 C -1 0 0 74 C 1 2.2433 4.2393 23 N -1 0 0 75 C 1 1.3902 2.6270 50 C 1 0 0 75 C 1 1.3935 2.6332 9 N 0 0 0 75 C 1 1.3993 2.6443 69 C 0 0-1 75 C 1 2.0515 3.8767 153 H 0 0-1 75 C 1 2.1350 4.0346 109 C 1 0 0 75 C 1 2.2433 4.2393 22 N 1 0 0 76 C 1 0.9288 1.7552 152 H 0 0 1 76 C 1 1.3333 2.5196 14 N 0 0 1 76 C 1 1.3341 2.5211 21 N 0 0 0 76 C 1 2.1350 4.0346 70 C 0 0 1 76 C 1 2.1445 4.0526 60 C 0 0 0 76 C 1 2.9479 5.5707 6 CO 0 0 1 77 C 1 0.9288 1.7552 151 H 0 0-1 77 C 1 1.3333 2.5196 13 N 0 0-1 77 C 1 1.3341 2.5211 20 N 0 0 0 77 C 1 2.1350 4.0346 71 C 0 0-1 77 C 1 2.1445 4.0526 59 C 0 0 0 77 C 1 2.9479 5.5707 5 CO 0 0-1 78 C 1 0.9288 1.7552 150 H 0 1 0 78 C 1 1.3333 2.5196 12 N 0 1 0 78 C 1 1.3341 2.5211 16 N 0 0 0 78 C 1 2.1350 4.0346 64 C 0 1 0 78 C 1 2.1445 4.0526 86 C 0 0 0 78 C 1 2.9479 5.5707 4 CO 0 1 0 79 C 1 0.9288 1.7552 149 H 0-1 0 79 C 1 1.3333 2.5196 11 N 0-1 0 79 C 1 1.3341 2.5211 8 N 0 0 0 79 C 1 2.1350 4.0346 72 C 0-1 0 79 C 1 2.1445 4.0526 101 C 0 0 0 79 C 1 2.9479 5.5707 1 CO 0-1 0 80 C 1 0.9288 1.7552 148 H 1 0 0 80 C 1 1.3333 2.5196 10 N 1 0 0 80 C 1 1.3341 2.5211 23 N 0 0 0 80 C 1 2.1350 4.0346 74 C 1 0 0 80 C 1 2.1445 4.0526 36 C 0 0 0 80 C 1 2.9479 5.5707 3 CO 1 0 0 81 C 1 0.9310 1.7594 158 H 0 0 0 81 C 1 1.3671 2.5835 98 C 0 0 0 81 C 1 1.3993 2.6443 70 C 0-1 0 81 C 1 1.9848 3.7507 164 H 0 0 0 81 C 1 2.4235 4.5798 110 C -1-1-1 81 C 1 2.4381 4.6074 60 C 0-1-1 82 C 1 0.9302 1.7577 160 H 0 0 0 82 C 1 1.3671 2.5835 68 C 0 0 0 82 C 1 1.3842 2.6157 108 C -1-1-1 82 C 1 2.0143 3.8064 140 H -1-1-1 82 C 1 2.0249 3.8265 154 H 0 0 0 82 C 1 2.3399 4.4217 74 C 0 0-1 83 C 1 0.9316 1.7604 174 H 0 0 0 83 C 1 1.3725 2.5936 42 C 0 0 0 83 C 1 1.3790 2.6059 90 C 0 0 0 83 C 1 2.0025 3.7843 129 H 0 0 0 83 C 1 2.4089 4.5521 55 C 0 0 0 83 C 1 2.4224 4.5777 33 C 0 0 0 84 C 1 0.9296 1.7567 170 H 0 0 0 84 C 1 1.3185 2.4916 30 N 0 0 0 84 C 1 1.3360 2.5247 29 N 0 0 0 84 C 1 2.1431 4.0499 35 C 0 0 0 84 C 1 2.1450 4.0534 62 C 0 0 0 84 C 1 3.0408 5.7463 2 CO 0 0 0 85 C 1 0.9316 1.7604 171 H 0 0 0 85 C 1 1.3725 2.5936 43 C 0 0 0 85 C 1 1.3790 2.6059 91 C 0 0 0 85 C 1 2.0025 3.7843 145 H 0 0 0 85 C 1 2.4089 4.5521 56 C 0 0 0 85 C 1 2.4224 4.5777 32 C 0 0 0 86 C 1 1.3804 2.6087 113 C 0 0 0 86 C 1 1.3864 2.6200 16 N 0 0 0 86 C 1 1.3902 2.6270 64 C 0 1 0 86 C 1 2.0240 3.8249 136 H 0 0-1 86 C 1 2.1445 4.0526 78 C 0 0 0 86 C 1 2.2646 4.2795 12 N 0 1 0 87 C 1 1.3790 2.6059 61 C 0 0 0 87 C 1 1.3888 2.6245 28 N 0 0 0 87 C 1 1.3983 2.6424 34 C 0 0 0 87 C 1 2.0263 3.8291 144 H 0 0 0 87 C 1 2.1450 4.0534 92 C 0 0 0 87 C 1 2.2636 4.2776 26 N 0 0 0 88 C 1 1.3790 2.6059 53 C 0 0 0 88 C 1 1.3888 2.6245 18 N 0 0 0 88 C 1 1.3983 2.6424 31 C 0 0 0 88 C 1 2.0263 3.8291 173 H 0 0 0 88 C 1 2.1450 4.0534 94 C 0 0 0 88 C 1 2.2636 4.2776 19 N 0 0 0 89 C 1 1.3790 2.6059 63 C 0 0 0 89 C 1 1.3888 2.6245 17 N 0 0 0 89 C 1 1.3983 2.6424 45 C 0 0 0 89 C 1 2.0263 3.8291 172 H 0 0 0 89 C 1 2.1450 4.0534 95 C 0 0 0 89 C 1 2.2636 4.2776 24 N 0 0 0 90 C 1 1.3790 2.6059 83 C 0 0 0 90 C 1 1.3888 2.6245 7 N 0 0 0 90 C 1 1.3983 2.6424 33 C 0 0 0 90 C 1 2.0263 3.8291 174 H 0 0 0 90 C 1 2.1450 4.0534 96 C 0 0 0 90 C 1 2.2636 4.2776 25 N 0 0 0 91 C 1 1.3790 2.6059 85 C 0 0 0 91 C 1 1.3888 2.6245 15 N 0 0 0 91 C 1 1.3983 2.6424 32 C 0 0 0 91 C 1 2.0263 3.8291 171 H 0 0 0 91 C 1 2.1450 4.0534 97 C 0 0 0 91 C 1 2.2636 4.2776 27 N 0 0 0 92 C 1 0.9296 1.7567 169 H 0 0 0 92 C 1 1.3185 2.4916 26 N 0 0 0 92 C 1 1.3360 2.5247 28 N 0 0 0 92 C 1 2.1431 4.0499 34 C 0 0 0 92 C 1 2.1450 4.0534 87 C 0 0 0 92 C 1 3.0408 5.7463 3 CO 0 0 0 93 C 1 0.9302 1.7577 161 H 0 0 0 93 C 1 1.3671 2.5835 67 C 0 0 0 93 C 1 1.3842 2.6157 107 C 1 1 1 93 C 1 2.0143 3.8064 141 H 1 1 1 93 C 1 2.0249 3.8265 155 H 0 0 0 93 C 1 2.3399 4.4217 72 C 1 0 0 94 C 1 0.9296 1.7567 168 H 0 0 0 94 C 1 1.3185 2.4916 19 N 0 0 0 94 C 1 1.3360 2.5247 18 N 0 0 0 94 C 1 2.1431 4.0499 31 C 0 0 0 94 C 1 2.1450 4.0534 88 C 0 0 0 94 C 1 3.0408 5.7463 5 CO 0 0 0 95 C 1 0.9296 1.7567 167 H 0 0 0 95 C 1 1.3185 2.4916 24 N 0 0 0 95 C 1 1.3360 2.5247 17 N 0 0 0 95 C 1 2.1431 4.0499 45 C 0 0 0 95 C 1 2.1450 4.0534 89 C 0 0 0 95 C 1 3.0408 5.7463 6 CO 0 0 0 96 C 1 0.9296 1.7567 166 H 0 0 0 96 C 1 1.3185 2.4916 25 N 0 0 0 96 C 1 1.3360 2.5247 7 N 0 0 0 96 C 1 2.1431 4.0499 33 C 0 0 0 96 C 1 2.1450 4.0534 90 C 0 0 0 96 C 1 3.0408 5.7463 1 CO 0 0 0 97 C 1 0.9296 1.7567 165 H 0 0 0 97 C 1 1.3185 2.4916 27 N 0 0 0 97 C 1 1.3360 2.5247 15 N 0 0 0 97 C 1 2.1431 4.0499 32 C 0 0 0 97 C 1 2.1450 4.0534 91 C 0 0 0 97 C 1 3.0408 5.7463 4 CO 0 0 0 98 C 1 0.9302 1.7577 164 H 0 0 0 98 C 1 1.3671 2.5835 81 C 0 0 0 98 C 1 1.3842 2.6157 110 C -1-1-1 98 C 1 2.0143 3.8064 138 H -1-1-1 98 C 1 2.0249 3.8265 158 H 0 0 0 98 C 1 2.3399 4.4217 70 C 0-1 0 99 C 1 0.9302 1.7577 163 H 0 0 0 99 C 1 1.3671 2.5835 65 C 0 0 0 99 C 1 1.3842 2.6157 102 C 1 1 1 99 C 1 2.0143 3.8064 137 H 1 1 1 99 C 1 2.0249 3.8265 157 H 0 0 0 99 C 1 2.3399 4.4217 71 C 0 1 0 100 C 1 0.9302 1.7577 162 H 0 0 0 100 C 1 1.3671 2.5835 66 C 0 0 0 100 C 1 1.3842 2.6157 106 C -1-1-1 100 C 1 2.0143 3.8064 142 H -1-1-1 100 C 1 2.0249 3.8265 156 H 0 0 0 100 C 1 2.3399 4.4217 64 C -1 0 0 101 C 1 1.3804 2.6087 111 C 0 0 0 101 C 1 1.3864 2.6200 8 N 0 0 0 101 C 1 1.3902 2.6270 72 C 0-1 0 101 C 1 2.0240 3.8249 135 H 0 0 1 101 C 1 2.1445 4.0526 79 C 0 0 0 101 C 1 2.2646 4.2795 11 N 0-1 0 102 C 1 0.9292 1.7559 137 H 0 0 0 102 C 1 1.3751 2.5986 103 C -1 0 0 102 C 1 1.3842 2.6157 99 C -1-1-1 102 C 1 1.9997 3.7788 163 H -1-1-1 102 C 1 2.0171 3.8117 131 H 0 0 0 102 C 1 2.3623 4.4641 59 C -1 0 0 103 C 1 0.9300 1.7574 131 H 1 0 0 103 C 1 1.3751 2.5986 102 C 1 0 0 103 C 1 1.3804 2.6087 59 C 0 0 0 103 C 1 2.0067 3.7921 137 H 1 0 0 103 C 1 2.3938 4.5237 99 C 0-1-1 103 C 1 2.4076 4.5498 71 C 0 0-1 104 C 1 0.9292 1.7559 139 H 0 0 0 104 C 1 1.3751 2.5986 114 C 0-1 0 104 C 1 1.3842 2.6157 73 C -1-1-1 104 C 1 1.9997 3.7788 159 H -1-1-1 104 C 1 2.0171 3.8117 133 H 0 0 0 104 C 1 2.3623 4.4641 50 C 0-1 0 105 C 1 0.9300 1.7574 132 H -1 0 0 105 C 1 1.3751 2.5986 110 C -1 0 0 105 C 1 1.3804 2.6087 60 C 0 0 0 105 C 1 2.0067 3.7921 138 H -1 0 0 105 C 1 2.3938 4.5237 98 C 0 1 1 105 C 1 2.4076 4.5498 70 C 0 0 1 106 C 1 0.9292 1.7559 142 H 0 0 0 106 C 1 1.3751 2.5986 113 C 0 0 1 106 C 1 1.3842 2.6157 100 C 1 1 1 106 C 1 1.9997 3.7788 162 H 1 1 1 106 C 1 2.0171 3.8117 136 H 0 0 0 106 C 1 2.3623 4.4641 86 C 0 0 1 107 C 1 0.9292 1.7559 141 H 0 0 0 107 C 1 1.3751 2.5986 111 C 0 0-1 107 C 1 1.3842 2.6157 93 C -1-1-1 107 C 1 1.9997 3.7788 161 H -1-1-1 107 C 1 2.0171 3.8117 135 H 0 0 0 107 C 1 2.3623 4.4641 101 C 0 0-1 108 C 1 0.9292 1.7559 140 H 0 0 0 108 C 1 1.3751 2.5986 112 C 0 1 0 108 C 1 1.3842 2.6157 82 C 1 1 1 108 C 1 1.9997 3.7788 160 H 1 1 1 108 C 1 2.0171 3.8117 134 H 0 0 0 108 C 1 2.3623 4.4641 36 C 0 1 0 109 C 1 0.9288 1.7552 147 H -1 0 0 109 C 1 1.3333 2.5196 9 N -1 0 0 109 C 1 1.3341 2.5211 22 N 0 0 0 109 C 1 2.1350 4.0346 75 C -1 0 0 109 C 1 2.1445 4.0526 50 C 0 0 0 109 C 1 2.9479 5.5707 2 CO -1 0 0 110 C 1 0.9292 1.7559 138 H 0 0 0 110 C 1 1.3751 2.5986 105 C 1 0 0 110 C 1 1.3842 2.6157 98 C 1 1 1 110 C 1 1.9997 3.7788 164 H 1 1 1 110 C 1 2.0171 3.8117 132 H 0 0 0 110 C 1 2.3623 4.4641 60 C 1 0 0 111 C 1 0.9300 1.7574 135 H 0 0 1 111 C 1 1.3751 2.5986 107 C 0 0 1 111 C 1 1.3804 2.6087 101 C 0 0 0 111 C 1 2.0067 3.7921 141 H 0 0 1 111 C 1 2.3938 4.5237 93 C -1-1 0 111 C 1 2.4076 4.5498 72 C 0-1 0 112 C 1 0.9300 1.7574 134 H 0-1 0 112 C 1 1.3751 2.5986 108 C 0-1 0 112 C 1 1.3804 2.6087 36 C 0 0 0 112 C 1 2.0067 3.7921 140 H 0-1 0 112 C 1 2.3938 4.5237 82 C 1 0 1 112 C 1 2.4076 4.5498 74 C 1 0 0 113 C 1 0.9300 1.7574 136 H 0 0-1 113 C 1 1.3751 2.5986 106 C 0 0-1 113 C 1 1.3804 2.6087 86 C 0 0 0 113 C 1 2.0067 3.7921 142 H 0 0-1 113 C 1 2.3938 4.5237 100 C 1 1 0 113 C 1 2.4076 4.5498 64 C 0 1 0 114 C 1 0.9300 1.7574 133 H 0 1 0 114 C 1 1.3751 2.5986 104 C 0 1 0 114 C 1 1.3804 2.6087 50 C 0 0 0 114 C 1 2.0067 3.7921 139 H 0 1 0 114 C 1 2.3938 4.5237 73 C -1 0-1 114 C 1 2.4076 4.5498 75 C -1 0 0 115 H 1 0.9284 1.7545 48 C 0 0 0 115 H 1 2.0235 3.8239 55 C 0 0 0 115 H 1 2.0381 3.8515 33 C 0 0 0 115 H 1 2.3099 4.3651 127 H 0 0 0 115 H 1 2.8143 5.3182 25 N 0 0 0 115 H 1 3.0207 5.7082 22 N 0 0 0 116 H 1 0.9300 1.7575 54 C 0 0 0 116 H 1 1.9952 3.7705 47 C 0 0 0 116 H 1 2.0161 3.8098 39 C 0 0 0 116 H 1 2.3019 4.3500 125 H 0 0 0 116 H 1 2.3099 4.3651 122 H 0 0 0 116 H 1 2.9872 5.6449 143 H 0 0 0 117 H 1 0.9300 1.7575 52 C 0 0 0 117 H 1 1.9952 3.7705 37 C 0 0 0 117 H 1 2.0161 3.8098 38 C 0 0 0 117 H 1 2.3019 4.3500 124 H 0 0 0 117 H 1 2.3099 4.3651 121 H 0 0 0 117 H 1 2.9872 5.6449 126 H 0 0 0 118 H 1 0.9284 1.7545 51 C 0 0 0 118 H 1 2.0235 3.8239 58 C 0 0 0 118 H 1 2.0381 3.8515 45 C 0 0 0 118 H 1 2.3099 4.3651 130 H 0 0 0 118 H 1 2.8143 5.3182 24 N 0 0 0 118 H 1 3.0207 5.7082 16 N 0 0 0 119 H 1 0.9284 1.7545 46 C 0 0 0 119 H 1 2.0235 3.8239 57 C 0 0 0 119 H 1 2.0381 3.8515 31 C 0 0 0 119 H 1 2.3099 4.3651 128 H 0 0 0 119 H 1 2.8143 5.3182 19 N 0 0 0 119 H 1 3.0207 5.7082 8 N 0 0 0 120 H 1 0.9284 1.7545 49 C 0 0 0 120 H 1 2.0235 3.8239 56 C 0 0 0 120 H 1 2.0381 3.8515 32 C 0 0 0 120 H 1 2.3099 4.3651 123 H 0 0 0 120 H 1 2.8143 5.3182 27 N 0 0 0 120 H 1 3.0207 5.7082 23 N 0 0 0 121 H 1 0.9284 1.7545 37 C 0 0 0 121 H 1 2.0235 3.8239 52 C 0 0 0 121 H 1 2.0381 3.8515 35 C 0 0 0 121 H 1 2.3099 4.3651 117 H 0 0 0 121 H 1 2.8143 5.3182 30 N 0 0 0 121 H 1 3.0207 5.7082 20 N 0 0 0 122 H 1 0.9284 1.7545 47 C 0 0 0 122 H 1 2.0235 3.8239 54 C 0 0 0 122 H 1 2.0381 3.8515 34 C 0 0 0 122 H 1 2.3099 4.3651 116 H 0 0 0 122 H 1 2.8143 5.3182 26 N 0 0 0 122 H 1 3.0207 5.7082 21 N 0 0 0 123 H 1 0.9300 1.7575 56 C 0 0 0 123 H 1 1.9952 3.7705 49 C 0 0 0 123 H 1 2.0161 3.8098 43 C 0 0 0 123 H 1 2.3019 4.3500 145 H 0 0 0 123 H 1 2.3099 4.3651 120 H 0 0 0 123 H 1 2.9872 5.6449 125 H 0 0 0 124 H 1 0.9312 1.7598 38 C 0 0 0 124 H 1 2.0025 3.7843 44 C 0 0 0 124 H 1 2.0211 3.8193 52 C 0 0 0 124 H 1 2.3019 4.3500 117 H 0 0 0 124 H 1 2.3143 4.3733 146 H 0 0 0 124 H 1 2.4027 4.5405 160 H 0 0 0 125 H 1 0.9312 1.7598 39 C 0 0 0 125 H 1 2.0025 3.7843 61 C 0 0 0 125 H 1 2.0211 3.8193 54 C 0 0 0 125 H 1 2.3019 4.3500 116 H 0 0 0 125 H 1 2.3143 4.3733 144 H 0 0 0 125 H 1 2.4027 4.5405 159 H 0 0 0 126 H 1 0.9312 1.7598 40 C 0 0 0 126 H 1 2.0025 3.7843 53 C 0 0 0 126 H 1 2.0211 3.8193 57 C 0 0 0 126 H 1 2.3019 4.3500 128 H 0 0 0 126 H 1 2.3143 4.3733 173 H 0 0 0 126 H 1 2.4027 4.5405 164 H 0 0 0 127 H 1 0.9300 1.7575 55 C 0 0 0 127 H 1 1.9952 3.7705 48 C 0 0 0 127 H 1 2.0161 3.8098 42 C 0 0 0 127 H 1 2.3019 4.3500 129 H 0 0 0 127 H 1 2.3099 4.3651 115 H 0 0 0 127 H 1 2.9872 5.6449 124 H 0 0 0 128 H 1 0.9300 1.7575 57 C 0 0 0 128 H 1 1.9952 3.7705 46 C 0 0 0 128 H 1 2.0161 3.8098 40 C 0 0 0 128 H 1 2.3019 4.3500 126 H 0 0 0 128 H 1 2.3099 4.3651 119 H 0 0 0 128 H 1 2.9872 5.6449 129 H 0 0 0 129 H 1 0.9312 1.7598 42 C 0 0 0 129 H 1 2.0025 3.7843 83 C 0 0 0 129 H 1 2.0211 3.8193 55 C 0 0 0 129 H 1 2.3019 4.3500 127 H 0 0 0 129 H 1 2.3143 4.3733 174 H 0 0 0 129 H 1 2.4027 4.5405 162 H 0 0 0 130 H 1 0.9300 1.7575 58 C 0 0 0 130 H 1 1.9952 3.7705 51 C 0 0 0 130 H 1 2.0161 3.8098 41 C 0 0 0 130 H 1 2.3019 4.3500 143 H 0 0 0 130 H 1 2.3099 4.3651 118 H 0 0 0 130 H 1 2.9872 5.6449 145 H 0 0 0 131 H 1 0.9300 1.7574 103 C -1 0 0 131 H 1 2.0171 3.8117 102 C 0 0 0 131 H 1 2.0240 3.8249 59 C -1 0 0 131 H 1 2.3151 4.3749 137 H 0 0 0 131 H 1 2.6165 4.9444 165 H -1 0 0 131 H 1 2.7897 5.2718 20 N -1 0 0 132 H 1 0.9300 1.7574 105 C 1 0 0 132 H 1 2.0171 3.8117 110 C 0 0 0 132 H 1 2.0240 3.8249 60 C 1 0 0 132 H 1 2.3151 4.3749 138 H 0 0 0 132 H 1 2.6165 4.9444 166 H 1 0 0 132 H 1 2.7897 5.2718 21 N 1 0 0 133 H 1 0.9300 1.7574 114 C 0-1 0 133 H 1 2.0171 3.8117 104 C 0 0 0 133 H 1 2.0240 3.8249 50 C 0-1 0 133 H 1 2.3151 4.3749 139 H 0 0 0 133 H 1 2.6165 4.9444 167 H 0-1 0 133 H 1 2.7897 5.2718 22 N 0-1 0 134 H 1 0.9300 1.7574 112 C 0 1 0 134 H 1 2.0171 3.8117 108 C 0 0 0 134 H 1 2.0240 3.8249 36 C 0 1 0 134 H 1 2.3151 4.3749 140 H 0 0 0 134 H 1 2.6165 4.9444 168 H 0 1 0 134 H 1 2.7897 5.2718 23 N 0 1 0 135 H 1 0.9300 1.7574 111 C 0 0-1 135 H 1 2.0171 3.8117 107 C 0 0 0 135 H 1 2.0240 3.8249 101 C 0 0-1 135 H 1 2.3151 4.3749 141 H 0 0 0 135 H 1 2.6165 4.9444 169 H 0 0-1 135 H 1 2.7897 5.2718 8 N 0 0-1 136 H 1 0.9300 1.7574 113 C 0 0 1 136 H 1 2.0171 3.8117 106 C 0 0 0 136 H 1 2.0240 3.8249 86 C 0 0 1 136 H 1 2.3151 4.3749 142 H 0 0 0 136 H 1 2.6165 4.9444 170 H 0 0 1 136 H 1 2.7897 5.2718 16 N 0 0 1 137 H 1 0.9292 1.7559 102 C 0 0 0 137 H 1 2.0067 3.7921 103 C -1 0 0 137 H 1 2.0143 3.8064 99 C -1-1-1 137 H 1 2.2857 4.3193 163 H -1-1-1 137 H 1 2.3151 4.3749 131 H 0 0 0 137 H 1 2.5396 4.7991 162 H 0 0 0 138 H 1 0.9292 1.7559 110 C 0 0 0 138 H 1 2.0067 3.7921 105 C 1 0 0 138 H 1 2.0143 3.8064 98 C 1 1 1 138 H 1 2.2857 4.3193 164 H 1 1 1 138 H 1 2.3151 4.3749 132 H 0 0 0 138 H 1 2.5396 4.7991 161 H 0 0 0 139 H 1 0.9292 1.7559 104 C 0 0 0 139 H 1 2.0067 3.7921 114 C 0-1 0 139 H 1 2.0143 3.8064 73 C -1-1-1 139 H 1 2.2857 4.3193 159 H -1-1-1 139 H 1 2.3151 4.3749 133 H 0 0 0 139 H 1 2.5396 4.7991 164 H 0 0 0 140 H 1 0.9292 1.7559 108 C 0 0 0 140 H 1 2.0067 3.7921 112 C 0 1 0 140 H 1 2.0143 3.8064 82 C 1 1 1 140 H 1 2.2857 4.3193 160 H 1 1 1 140 H 1 2.3151 4.3749 134 H 0 0 0 140 H 1 2.5396 4.7991 163 H 0 0 0 141 H 1 0.9292 1.7559 107 C 0 0 0 141 H 1 2.0067 3.7921 111 C 0 0-1 141 H 1 2.0143 3.8064 93 C -1-1-1 141 H 1 2.2857 4.3193 161 H -1-1-1 141 H 1 2.3151 4.3749 135 H 0 0 0 141 H 1 2.5396 4.7991 160 H 0 0 0 142 H 1 0.9292 1.7559 106 C 0 0 0 142 H 1 2.0067 3.7921 113 C 0 0 1 142 H 1 2.0143 3.8064 100 C 1 1 1 142 H 1 2.2857 4.3193 162 H 1 1 1 142 H 1 2.3151 4.3749 136 H 0 0 0 142 H 1 2.5396 4.7991 159 H 0 0 0 143 H 1 0.9312 1.7598 41 C 0 0 0 143 H 1 2.0025 3.7843 63 C 0 0 0 143 H 1 2.0211 3.8193 58 C 0 0 0 143 H 1 2.3019 4.3500 130 H 0 0 0 143 H 1 2.3143 4.3733 172 H 0 0 0 143 H 1 2.4027 4.5405 163 H 0 0 0 144 H 1 0.9316 1.7604 61 C 0 0 0 144 H 1 2.0192 3.8157 39 C 0 0 0 144 H 1 2.0263 3.8291 87 C 0 0 0 144 H 1 2.3143 4.3733 125 H 0 0 0 144 H 1 2.7771 5.2479 28 N 0 0 0 144 H 1 3.0518 5.7671 151 H 0 0 0 145 H 1 0.9312 1.7598 43 C 0 0 0 145 H 1 2.0025 3.7843 85 C 0 0 0 145 H 1 2.0211 3.8193 56 C 0 0 0 145 H 1 2.3019 4.3500 123 H 0 0 0 145 H 1 2.3143 4.3733 171 H 0 0 0 145 H 1 2.4027 4.5405 161 H 0 0 0 146 H 1 0.9316 1.7604 44 C 0 0 0 146 H 1 2.0192 3.8157 38 C 0 0 0 146 H 1 2.0263 3.8291 62 C 0 0 0 146 H 1 2.3143 4.3733 124 H 0 0 0 146 H 1 2.7771 5.2479 29 N 0 0 0 146 H 1 3.0518 5.7671 152 H 0 0 0 147 H 1 0.9288 1.7552 109 C 1 0 0 147 H 1 1.9862 3.7534 9 N 0 0 0 147 H 1 1.9888 3.7582 22 N 1 0 0 147 H 1 2.8691 5.4219 25 N 1 0 0 147 H 1 2.8729 5.4289 15 N 0 0 0 147 H 1 2.9851 5.6411 91 C 0 0 0 148 H 1 0.9288 1.7552 80 C -1 0 0 148 H 1 1.9862 3.7534 10 N 0 0 0 148 H 1 1.9888 3.7582 23 N -1 0 0 148 H 1 2.8691 5.4219 27 N -1 0 0 148 H 1 2.8729 5.4289 7 N 0 0 0 148 H 1 2.9851 5.6411 90 C 0 0 0 149 H 1 0.9288 1.7552 79 C 0 1 0 149 H 1 1.9862 3.7534 11 N 0 0 0 149 H 1 1.9888 3.7582 8 N 0 1 0 149 H 1 2.8691 5.4219 19 N 0 1 0 149 H 1 2.8729 5.4289 17 N 0 0 0 149 H 1 2.9851 5.6411 89 C 0 0 0 150 H 1 0.9288 1.7552 78 C 0-1 0 150 H 1 1.9862 3.7534 12 N 0 0 0 150 H 1 1.9888 3.7582 16 N 0-1 0 150 H 1 2.8691 5.4219 24 N 0-1 0 150 H 1 2.8729 5.4289 18 N 0 0 0 150 H 1 2.9851 5.6411 88 C 0 0 0 151 H 1 0.9288 1.7552 77 C 0 0 1 151 H 1 1.9862 3.7534 13 N 0 0 0 151 H 1 1.9888 3.7582 20 N 0 0 1 151 H 1 2.8691 5.4219 30 N 0 0 1 151 H 1 2.8729 5.4289 28 N 0 0 0 151 H 1 2.9851 5.6411 87 C 0 0 0 152 H 1 0.9288 1.7552 76 C 0 0-1 152 H 1 1.9862 3.7534 14 N 0 0 0 152 H 1 1.9888 3.7582 21 N 0 0-1 152 H 1 2.8691 5.4219 26 N 0 0-1 152 H 1 2.8729 5.4289 29 N 0 0 0 152 H 1 2.9851 5.6411 62 C 0 0 0 153 H 1 0.9310 1.7594 69 C 0 0 0 153 H 1 2.0249 3.8265 73 C 0 0 0 153 H 1 2.0515 3.8767 75 C 0 0 1 153 H 1 2.3073 4.3602 159 H 0 0 0 153 H 1 2.7901 5.2724 9 N 0 0 1 153 H 1 2.9445 5.5643 125 H 0 0 0 154 H 1 0.9310 1.7594 68 C 0 0 0 154 H 1 2.0249 3.8265 82 C 0 0 0 154 H 1 2.0515 3.8767 74 C 0 0-1 154 H 1 2.3073 4.3602 160 H 0 0 0 154 H 1 2.7901 5.2724 10 N 0 0-1 154 H 1 2.9445 5.5643 124 H 0 0 0 155 H 1 0.9310 1.7594 67 C 0 0 0 155 H 1 2.0249 3.8265 93 C 0 0 0 155 H 1 2.0515 3.8767 72 C 1 0 0 155 H 1 2.3073 4.3602 161 H 0 0 0 155 H 1 2.7901 5.2724 11 N 1 0 0 155 H 1 2.9445 5.5643 145 H 0 0 0 156 H 1 0.9310 1.7594 66 C 0 0 0 156 H 1 2.0249 3.8265 100 C 0 0 0 156 H 1 2.0515 3.8767 64 C -1 0 0 156 H 1 2.3073 4.3602 162 H 0 0 0 156 H 1 2.7901 5.2724 12 N -1 0 0 156 H 1 2.9445 5.5643 129 H 0 0 0 157 H 1 0.9310 1.7594 65 C 0 0 0 157 H 1 2.0249 3.8265 99 C 0 0 0 157 H 1 2.0515 3.8767 71 C 0 1 0 157 H 1 2.3073 4.3602 163 H 0 0 0 157 H 1 2.7901 5.2724 13 N 0 1 0 157 H 1 2.9445 5.5643 143 H 0 0 0 158 H 1 0.9310 1.7594 81 C 0 0 0 158 H 1 2.0249 3.8265 98 C 0 0 0 158 H 1 2.0515 3.8767 70 C 0-1 0 158 H 1 2.3073 4.3602 164 H 0 0 0 158 H 1 2.7901 5.2724 14 N 0-1 0 158 H 1 2.9445 5.5643 126 H 0 0 0 159 H 1 0.9302 1.7577 73 C 0 0 0 159 H 1 1.9848 3.7507 69 C 0 0 0 159 H 1 1.9997 3.7788 104 C 1 1 1 159 H 1 2.2857 4.3193 139 H 1 1 1 159 H 1 2.3073 4.3602 153 H 0 0 0 159 H 1 2.4027 4.5405 125 H 0 0 0 160 H 1 0.9302 1.7577 82 C 0 0 0 160 H 1 1.9848 3.7507 68 C 0 0 0 160 H 1 1.9997 3.7788 108 C -1-1-1 160 H 1 2.2857 4.3193 140 H -1-1-1 160 H 1 2.3073 4.3602 154 H 0 0 0 160 H 1 2.4027 4.5405 124 H 0 0 0 161 H 1 0.9302 1.7577 93 C 0 0 0 161 H 1 1.9848 3.7507 67 C 0 0 0 161 H 1 1.9997 3.7788 107 C 1 1 1 161 H 1 2.2857 4.3193 141 H 1 1 1 161 H 1 2.3073 4.3602 155 H 0 0 0 161 H 1 2.4027 4.5405 145 H 0 0 0 162 H 1 0.9302 1.7577 100 C 0 0 0 162 H 1 1.9848 3.7507 66 C 0 0 0 162 H 1 1.9997 3.7788 106 C -1-1-1 162 H 1 2.2857 4.3193 142 H -1-1-1 162 H 1 2.3073 4.3602 156 H 0 0 0 162 H 1 2.4027 4.5405 129 H 0 0 0 163 H 1 0.9302 1.7577 99 C 0 0 0 163 H 1 1.9848 3.7507 65 C 0 0 0 163 H 1 1.9997 3.7788 102 C 1 1 1 163 H 1 2.2857 4.3193 137 H 1 1 1 163 H 1 2.3073 4.3602 157 H 0 0 0 163 H 1 2.4027 4.5405 143 H 0 0 0 164 H 1 0.9302 1.7577 98 C 0 0 0 164 H 1 1.9848 3.7507 81 C 0 0 0 164 H 1 1.9997 3.7788 110 C -1-1-1 164 H 1 2.2857 4.3193 138 H -1-1-1 164 H 1 2.3073 4.3602 158 H 0 0 0 164 H 1 2.4027 4.5405 126 H 0 0 0 165 H 1 0.9296 1.7567 97 C 0 0 0 165 H 1 1.9717 3.7260 27 N 0 0 0 165 H 1 1.9900 3.7605 15 N 0 0 0 165 H 1 2.6165 4.9444 131 H 1 0 0 165 H 1 3.0376 5.7403 32 C 0 0 0 165 H 1 3.0382 5.7413 91 C 0 0 0 166 H 1 0.9296 1.7567 96 C 0 0 0 166 H 1 1.9717 3.7260 25 N 0 0 0 166 H 1 1.9900 3.7605 7 N 0 0 0 166 H 1 2.6165 4.9444 132 H -1 0 0 166 H 1 3.0376 5.7403 33 C 0 0 0 166 H 1 3.0382 5.7413 90 C 0 0 0 167 H 1 0.9296 1.7567 95 C 0 0 0 167 H 1 1.9717 3.7260 24 N 0 0 0 167 H 1 1.9900 3.7605 17 N 0 0 0 167 H 1 2.6165 4.9444 133 H 0 1 0 167 H 1 3.0376 5.7403 45 C 0 0 0 167 H 1 3.0382 5.7413 89 C 0 0 0 168 H 1 0.9296 1.7567 94 C 0 0 0 168 H 1 1.9717 3.7260 19 N 0 0 0 168 H 1 1.9900 3.7605 18 N 0 0 0 168 H 1 2.6165 4.9444 134 H 0-1 0 168 H 1 3.0376 5.7403 31 C 0 0 0 168 H 1 3.0382 5.7413 88 C 0 0 0 169 H 1 0.9296 1.7567 92 C 0 0 0 169 H 1 1.9717 3.7260 26 N 0 0 0 169 H 1 1.9900 3.7605 28 N 0 0 0 169 H 1 2.6165 4.9444 135 H 0 0 1 169 H 1 3.0376 5.7403 34 C 0 0 0 169 H 1 3.0382 5.7413 87 C 0 0 0 170 H 1 0.9296 1.7567 84 C 0 0 0 170 H 1 1.9717 3.7260 30 N 0 0 0 170 H 1 1.9900 3.7605 29 N 0 0 0 170 H 1 2.6165 4.9444 136 H 0 0-1 170 H 1 3.0376 5.7403 35 C 0 0 0 170 H 1 3.0382 5.7413 62 C 0 0 0 171 H 1 0.9316 1.7604 85 C 0 0 0 171 H 1 2.0192 3.8157 43 C 0 0 0 171 H 1 2.0263 3.8291 91 C 0 0 0 171 H 1 2.3143 4.3733 145 H 0 0 0 171 H 1 2.7771 5.2479 15 N 0 0 0 171 H 1 3.0518 5.7671 147 H 0 0 0 172 H 1 0.9316 1.7604 63 C 0 0 0 172 H 1 2.0192 3.8157 41 C 0 0 0 172 H 1 2.0263 3.8291 89 C 0 0 0 172 H 1 2.3143 4.3733 143 H 0 0 0 172 H 1 2.7771 5.2479 17 N 0 0 0 172 H 1 3.0518 5.7671 149 H 0 0 0 173 H 1 0.9316 1.7604 53 C 0 0 0 173 H 1 2.0192 3.8157 40 C 0 0 0 173 H 1 2.0263 3.8291 88 C 0 0 0 173 H 1 2.3143 4.3733 126 H 0 0 0 173 H 1 2.7771 5.2479 18 N 0 0 0 173 H 1 3.0518 5.7671 150 H 0 0 0 174 H 1 0.9316 1.7604 83 C 0 0 0 174 H 1 2.0192 3.8157 42 C 0 0 0 174 H 1 2.0263 3.8291 90 C 0 0 0 174 H 1 2.3143 4.3733 129 H 0 0 0 174 H 1 2.7771 5.2479 7 N 0 0 0 174 H 1 3.0518 5.7671 148 H 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 519 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 3.59 TCPU 1.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 3.62 TCPU 1.20 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 27 CO 27.0000 0.0000 1.25000000 7 7 N 7.0000 0.0000 0.74000000 31 6 C 6.0000 0.0000 0.77000000 115 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 5058538 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 8.24 TCPU 5.78 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 8.29 TCPU 5.83 EEEEEEEEEE INT_CALC TERMINATION DATE 19 03 2025 TIME 13:12:15.8 ******************************************************************************* ZIF9_scf CRYSTAL - SCF - TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL ******************************************************************************* CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 15.60 TCPU 13.07 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 27.0 SYMMETRY SPECIES S P D N. ELECTRONS 27.0 NUMBER OF PRIMITIVE GTOS 17 11 6 NUMBER OF CONTRACTED GTOS 6 4 3 NUMBER OF CLOSED SHELLS 4 2 0 OPEN SHELL OCCUPATION 0 0 7 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 27.0 23 -1.381263064E+03 1.381163829E+03 -2.000071849E+00 4.9E-06 NUCLEAR CHARGE 7.0 SYMMETRY SPECIES S P N. ELECTRONS 7.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 3 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 7.0 11 -5.439370237E+01 5.446073139E+01 -1.998769223E+00 4.0E-06 NUCLEAR CHARGE 6.0 SYMMETRY SPECIES S P N. ELECTRONS 6.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 2 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 6.0 10 -3.768111494E+01 3.771190961E+01 -1.999183423E+00 3.4E-06 NUCLEAR CHARGE 1.0 SYMMETRY SPECIES S N. ELECTRONS 1.0 NUMBER OF PRIMITIVE GTOS 5 NUMBER OF CONTRACTED GTOS 3 NUMBER OF CLOSED SHELLS 0 OPEN SHELL OCCUPATION 1 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 1.0 1 -4.976647874E-01 5.190806222E-01 -1.958742758E+00 5.7E-13 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 27.0000000 27.0000000 27.0000000 27.0000000 27.0000000 27.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.0000000 -3.0000000 3.0000000 -3.0000000 3.0000000 -3.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15.63 TCPU 13.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 30.52 TCPU 27.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 32.81 TCPU 30.12 NUMERICALLY INTEGRATED DENSITY 447.0000154128 447.0000154128 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 37.33 TCPU 34.60 CYC 0 ETOT(AU) -1.286984040518E+04 DETOT -1.29E+04 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 37.59 TCPU 34.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 94.82 TCPU 91.38 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 95.33 TCPU 91.87 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.3205710 23.3213813 23.3213813 23.3205711 23.3206642 23.3206641 7.6405136 7.6354696 7.6382620 7.6382620 7.6378483 7.6378482 7.6382270 7.6382269 7.6405136 7.6354698 7.6408296 7.6408296 7.6212297 7.6356638 7.6356636 7.6356252 7.6356252 7.6212297 7.6208147 7.6208714 7.6208146 7.6404120 7.6404120 7.6208713 5.9481297 5.9506871 5.9506869 5.9503882 5.9503883 6.0022871 6.4851262 6.4313620 6.4313619 6.4293108 6.4293109 6.4315649 6.4315649 6.4913882 5.9481298 6.4829849 6.4851262 6.4849974 6.4849977 6.0022872 6.4829854 6.4202551 6.4891514 6.4202551 6.4199920 6.4199921 6.4180793 6.4180795 6.0024025 6.0024026 6.4913884 5.9541836 6.4891519 6.0135281 6.6144115 6.6140996 6.6140996 6.6147262 6.6147262 6.0117346 6.0117344 6.0135281 6.4791677 6.0120717 6.0120717 5.9224562 5.9224561 5.9198009 5.9198011 5.9224976 6.6144117 6.4791677 6.4912170 5.8560923 6.4912175 6.0040989 5.9541835 5.9518567 5.9518569 5.9538469 5.9538469 5.8560923 6.4808848 5.8593227 5.8593229 5.8561460 5.8561464 6.4792268 6.4792268 6.4808848 6.0040989 6.4718570 6.6473161 6.4720956 6.6473159 6.4735026 6.4735026 6.4720956 5.9224976 6.4718570 6.6469100 6.6475918 6.6469099 6.6475916 0.7210589 0.7132379 0.7132379 0.7210381 0.7210382 0.7210588 0.7211025 0.7211026 0.7132169 0.7142035 0.7142036 0.7141433 0.7132169 0.7131725 0.7142112 0.7131724 0.7263696 0.7263698 0.7263329 0.7263328 0.7263368 0.7263369 0.7160331 0.7160331 0.7160487 0.7160487 0.7160586 0.7160587 0.7141433 0.7247167 0.7142112 0.7247167 0.8228382 0.8228382 0.8228198 0.8228198 0.8228402 0.8228402 0.7291378 0.7291378 0.7291049 0.7291049 0.7290752 0.7290752 0.7243497 0.7243497 0.7244059 0.7244059 0.7243458 0.7243458 0.8157116 0.8157116 0.8158179 0.8158179 0.8156784 0.8156784 0.7247613 0.7246977 0.7246977 0.7247613 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.4730173 -4.4743931 4.4743932 -4.4730173 4.4730862 -4.4730862 0.0627634 0.0637369 -0.0464133 0.0464134 0.0638494 -0.0638494 0.0468089 -0.0468088 -0.0627634 -0.0637368 0.0436219 -0.0436218 0.0432297 -0.0460236 0.0460236 0.0463807 -0.0463807 -0.0432297 0.0620603 0.0622366 -0.0620603 0.0626384 -0.0626384 -0.0622366 0.0117970 -0.0193930 0.0193930 0.0199795 -0.0199797 -0.0141964 0.0027596 -0.0069459 0.0069457 0.0043801 -0.0043801 0.0064691 -0.0064691 0.0023239 -0.0117969 -0.0029517 -0.0027599 -0.0044199 0.0044201 0.0141963 0.0029519 -0.0065019 -0.0046316 0.0065017 0.0061487 -0.0061485 -0.0064384 0.0064387 -0.0138898 0.0138898 -0.0023243 -0.0184748 0.0046320 -0.0275605 0.0009624 -0.0113641 0.0113641 -0.0001894 0.0001894 -0.0178282 0.0178281 0.0275605 0.0077800 0.0174980 -0.0174979 -0.0015247 0.0015247 -0.0276282 0.0276282 0.0007583 -0.0009624 -0.0077799 -0.0036448 -0.0214586 0.0036450 -0.0248543 0.0184747 -0.0129287 0.0129285 0.0182592 -0.0182591 0.0214585 0.0128093 -0.0017522 0.0017523 0.0208586 -0.0208584 0.0073818 -0.0073818 -0.0128094 0.0248543 0.0094122 0.0000886 -0.0090933 -0.0000886 -0.0130227 0.0130226 0.0090933 -0.0007582 -0.0094123 0.0113194 -0.0010004 -0.0113195 0.0010005 0.0023505 0.0001852 -0.0001852 -0.0022071 0.0022071 -0.0023505 -0.0023641 0.0023642 -0.0001958 -0.0002232 0.0002232 0.0001414 0.0001957 -0.0001970 0.0001648 0.0001971 -0.0020243 0.0020242 0.0021068 -0.0021069 0.0025494 -0.0025495 0.0001854 -0.0001854 -0.0002089 0.0002089 0.0003174 -0.0003175 -0.0001414 0.0028773 -0.0001648 -0.0028774 0.0000863 -0.0000864 0.0017243 -0.0017243 -0.0000525 0.0000525 -0.0019832 0.0019832 0.0025047 -0.0025047 0.0021715 -0.0021714 0.0002179 -0.0002180 0.0004456 -0.0004455 -0.0002413 0.0002414 -0.0018775 0.0018775 0.0000173 -0.0000173 0.0019292 -0.0019293 -0.0027892 0.0029076 -0.0029075 0.0027892 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 95.34 TCPU 91.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 111.74 TCPU 108.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 114.03 TCPU 110.51 NUMERICALLY INTEGRATED DENSITY 446.9999967129 446.9999967144 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 118.68 TCPU 115.14 CYC 1 ETOT(AU) -1.282313952327E+04 DETOT 4.67E+01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 122.47 TCPU 118.92 DIIS TEST: 0.20274E+03 AT SCF CYCLE 1 - MIX 30 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 134.75 TCPU 131.14 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 135.21 TCPU 131.61 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 32.4734395 32.4542295 32.4397511 32.4294978 32.4307187 32.4533026 8.6788032 8.3611635 8.3777565 8.3756678 8.3843889 8.3716634 8.3696187 8.3787110 8.7083442 8.3705621 8.6685822 8.6664255 8.6641062 8.3728929 8.3625104 8.3757309 8.3446924 8.6838340 8.7071680 8.6784594 8.6919081 8.6728970 8.6744575 8.6902688 6.0637654 6.0366645 6.0443932 6.0523712 6.0538905 5.4599583 5.7312268 5.2105683 5.1647824 5.2158740 5.2823618 5.2293142 5.1680622 5.8093343 6.0781658 5.7195963 5.6943580 5.7627637 5.6892959 5.4632960 5.7779054 5.2336283 5.7992601 5.1842194 5.2501103 5.1930608 5.2362734 5.2972638 5.4664982 5.4723659 5.7568329 6.0104839 5.8407843 5.4814047 4.4859188 4.5049309 4.4999997 4.5045442 4.4957029 5.4770359 5.4859927 5.4798332 3.9648148 5.4773150 5.4742894 5.7846121 5.7760089 5.8157875 5.8169335 5.7821186 4.4988112 3.9494575 5.7644210 6.1846791 5.7462641 5.4839635 5.9942859 5.9921946 6.0140948 6.0046418 5.9953916 6.1423449 3.9497145 6.1302125 6.1646595 6.1790728 6.1509531 3.9571205 3.9543092 3.9629842 5.4645829 3.8521422 4.4342276 3.8330944 4.4279044 3.8388636 3.8345980 3.8509744 5.7803676 3.8422806 4.4399639 4.4326004 4.4193114 4.4517703 0.9833136 0.8505335 0.8536627 0.9741693 0.9802996 0.9822800 0.9777759 0.9820594 0.8548026 0.8695424 0.8665294 0.8678132 0.8599226 0.8532665 0.8647081 0.8498773 1.0147138 1.0191501 1.0229304 1.0171739 1.0211923 1.0157763 0.5753856 0.5789367 0.5787596 0.5786774 0.5809822 0.5832784 0.8654844 1.0114990 0.8639405 1.0129275 0.9538529 0.9531304 0.9555938 0.9545082 0.9649866 0.9595578 1.0324851 1.0338382 1.0364990 1.0361910 1.0331170 1.0437971 0.6524893 0.6513615 0.6509534 0.6490312 0.6569184 0.6510462 0.8491438 0.8430981 0.8562862 0.8468214 0.8500955 0.8479591 1.0055925 1.0079723 1.0155251 1.0070031 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 0.6795143 -0.5759257 0.5922359 -0.6379062 0.6630575 -0.6747715 0.0160204 0.1006122 -0.0556329 0.0373767 0.1273445 -0.1338864 0.0876461 -0.1054254 -0.0261177 -0.1161409 0.0654010 -0.0577121 0.0572067 -0.0513235 0.0260478 0.0651639 -0.0534014 -0.0941890 0.0730640 0.0315211 -0.0521574 0.0520091 -0.0640768 -0.0270456 -0.0050979 0.0065666 0.0001261 0.0049706 -0.0017381 -0.0189910 -0.0199436 -0.1010803 0.0481867 -0.0487803 0.0430328 0.1017179 -0.0732493 -0.0733398 0.0069646 -0.0299291 -0.0095338 0.0638610 -0.0085911 0.0310282 0.0123394 -0.0865355 -0.0350654 0.0755152 0.1301289 -0.0468434 -0.0375103 0.0236257 -0.0067937 0.0144756 0.0222153 -0.0179124 0.0423937 0.0014260 0.0029130 0.0042503 0.0036374 -0.0001063 -0.0068359 -0.0088605 0.0221678 0.0173171 0.0008520 0.0162551 -0.0085827 0.0183905 0.0053522 0.0042460 0.0057096 -0.0186238 -0.0185830 -0.0083007 0.0128873 0.0286781 -0.0142941 -0.0241641 0.0083777 -0.0015626 0.0080420 0.0137902 -0.0202106 -0.0476610 0.0018364 -0.0052107 0.0164551 0.0010954 0.0472551 0.0033081 -0.0060813 -0.0098953 0.0259867 0.0162742 -0.0211640 0.0061431 -0.0098831 0.0244793 0.0018779 -0.0012780 0.0152514 0.0101731 -0.0038856 -0.0164235 -0.0224363 0.0119076 -0.0035530 -0.0106794 -0.0010070 -0.0002675 -0.0047874 -0.0000368 -0.0041287 -0.0005642 0.0034483 -0.0049790 0.0053198 -0.0009367 -0.0006042 0.0015940 0.0011319 -0.0013422 -0.0004495 -0.0024279 -0.0024134 0.0038104 0.0079390 0.0017122 0.0055026 -0.0061641 0.0022335 -0.0013057 -0.0053203 0.0001820 -0.0049830 0.0046322 -0.0030593 -0.0004032 0.0008700 -0.0005479 0.0058996 -0.0036619 -0.0023401 0.0028158 0.0016150 -0.0037634 -0.0016724 -0.0059398 0.0015086 0.0022708 -0.0044503 -0.0051868 -0.0028955 0.0006412 0.0046305 0.0026375 0.0012451 -0.0047274 0.0002260 -0.0069301 -0.0075056 0.0004835 0.0021619 -0.0027367 0.0107029 -0.0004582 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 135.23 TCPU 131.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 152.01 TCPU 148.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 154.30 TCPU 150.57 NUMERICALLY INTEGRATED DENSITY 446.9999802251 446.9999796329 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 158.97 TCPU 155.23 CYC 2 ETOT(AU) -1.261624247118E+04 DETOT 2.07E+02 tst 1.25E+00 PX 6.16E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 162.19 TCPU 158.44 DIIS TEST: 0.25924E+04 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 173.85 TCPU 170.00 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 174.31 TCPU 170.46 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 29.5765502 29.5766600 29.5904451 29.5823988 29.5922387 29.5724124 7.2594981 7.4645726 7.4970733 7.4847304 7.4735748 7.4774466 7.4934227 7.4827486 7.2899627 7.4698349 7.2542570 7.3051237 7.3412353 7.4729762 7.4870117 7.4804494 7.4710135 7.2783950 7.2746422 7.3244170 7.3315026 7.2811174 7.2432388 7.2831069 5.7180084 5.7510114 5.3005817 5.7598664 5.3313519 5.9137762 5.1760645 5.6749125 5.9586384 5.9114336 5.6595771 5.6951487 5.9491482 5.1271183 5.2904126 5.2269574 5.2948404 5.1409308 5.2665188 5.9167119 5.1449960 5.6714031 5.1604702 5.8316247 5.6407736 5.8473290 5.8284463 5.6524864 5.9098799 5.9165342 5.1909693 5.3171165 5.1175406 5.9094867 5.7191765 5.7250401 5.7277678 5.7057018 5.7395480 5.9121356 5.9173022 5.9188579 6.6046819 5.9345026 5.8925035 5.2060707 5.2113685 5.2275962 5.2148317 5.2363747 5.7225157 6.6191679 5.1483093 5.0668721 5.1740736 5.9151164 5.6744079 5.6424205 5.2883712 5.3179579 5.6744207 5.3726420 6.6185101 5.3468925 5.0525037 5.0624571 5.3678044 6.6311759 6.6225569 6.6284377 5.9172718 6.6413979 5.7365732 6.6388973 5.7385162 6.6430713 6.6347720 6.6461019 5.2114511 6.6378564 5.7422331 5.7310830 5.7305861 5.7302739 1.0367250 1.1000134 1.0968650 1.0328250 1.0375277 1.0350710 1.0314159 1.0243729 1.1005396 1.0543399 1.0664092 1.0605335 1.1068463 1.0956449 1.0538601 1.0985757 0.9068145 0.8977593 0.9040179 0.8979039 0.9070368 0.9002488 0.9730484 0.9756983 0.9774510 0.9748760 0.9717345 0.9762775 1.0589292 1.0413034 1.0577122 1.0403410 0.9499578 0.9373638 0.9497750 0.9446772 0.9527026 0.9492868 0.8773939 0.8764419 0.8736740 0.8755038 0.8706639 0.8742098 0.9801268 0.9638609 0.9720029 0.9594020 0.9566816 0.9697787 1.0793278 1.0737197 1.0784597 1.0778271 1.0808786 1.0729659 1.0380154 1.0443928 1.0465425 1.0473688 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 0.2411320 -0.2318908 0.2415770 -0.2256669 0.2381387 -0.2254437 -0.0391730 -0.0116740 0.0481592 -0.0187946 -0.0205844 0.0435729 -0.0263469 0.0437017 0.0411128 0.0362145 -0.0470834 0.0481353 -0.0326619 0.0297660 -0.0243882 -0.0357395 0.0491298 0.0481627 -0.0259277 -0.0277151 0.0574377 -0.0323396 0.0439928 0.0426280 0.0113767 0.0110981 0.0181506 -0.0004917 -0.0021497 -0.0021277 -0.0208896 -0.0203848 -0.0014909 0.0141541 -0.0109673 0.0067781 -0.0031461 -0.0061820 -0.0015293 0.0080610 -0.0278330 -0.0135645 0.0093609 0.0061957 -0.0088314 -0.0148407 -0.0276865 0.0005425 0.0130154 -0.0215560 -0.0194342 -0.0061599 0.0003310 -0.0189480 -0.0201071 0.0144708 -0.0059516 0.0063825 -0.0025098 -0.0067309 -0.0077956 0.0053942 -0.0106439 0.0017427 0.0038694 -0.0109639 0.0042708 -0.0117830 -0.0143159 -0.0045144 -0.0022294 -0.0108395 -0.0287464 -0.0092641 -0.0173570 -0.0009460 -0.0255465 -0.0117035 -0.0103620 -0.0016627 0.0016066 -0.0075273 0.0070015 -0.0152854 -0.0059515 -0.0271177 -0.0054470 -0.0016291 -0.0108606 -0.0000816 -0.0037675 0.0006289 0.0020802 0.0048052 -0.0185906 0.0153620 -0.0131119 -0.0011560 -0.0100154 -0.0007114 0.0076638 0.0064878 -0.0068088 0.0077639 -0.0077635 -0.0221244 -0.0118051 -0.0086012 0.0001024 0.0029114 0.0088784 0.0062755 0.0063835 0.0094410 0.0024645 0.0052624 0.0078823 0.0021478 0.0057264 0.0071105 -0.0023973 0.0077807 0.0053155 0.0054881 -0.0026210 0.0077532 0.0043443 0.0047777 0.0030802 0.0100990 -0.0028830 0.0018320 0.0013379 -0.0026185 -0.0005756 0.0038901 0.0110590 0.0072997 0.0070176 0.0058213 -0.0025144 0.0011976 0.0015579 0.0091121 -0.0016746 -0.0001604 0.0086158 0.0008393 0.0028772 0.0091818 0.0012488 0.0072719 -0.0025774 -0.0028525 0.0036946 0.0022655 -0.0008872 0.0007363 0.0028584 -0.0026325 0.0036094 -0.0011822 0.0009916 0.0035403 0.0064456 0.0012244 0.0068739 0.0044685 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 174.33 TCPU 170.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 190.74 TCPU 186.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 193.02 TCPU 189.04 NUMERICALLY INTEGRATED DENSITY 447.0000086550 447.0000092684 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 198.15 TCPU 194.15 CYC 3 ETOT(AU) -1.278576790553E+04 DETOT -1.70E+02 tst 2.89E-01 PX 5.13E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 201.61 TCPU 197.60 DIIS TEST: 0.61392E+03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 214.59 TCPU 210.50 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 215.06 TCPU 210.96 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 28.0785338 28.0610955 28.0506192 28.0619888 28.0694807 28.0815514 7.9202264 7.6455343 7.6896043 7.6877616 7.7207900 7.6481940 7.6568244 7.7249322 7.9093960 7.7029143 7.9861355 7.8462239 7.8035279 7.6721967 7.6687517 7.7073764 7.6447441 7.9477342 7.9446247 7.8499254 7.7951904 7.8436397 7.9663528 7.8943682 6.1554323 6.1063616 6.4015120 6.1266790 6.3725523 5.6690162 6.4821010 6.3170228 5.9245834 5.9883131 6.2292041 6.2076827 5.9559297 6.5135692 6.3986738 6.1075901 6.1440329 6.5190087 6.0695498 5.7025921 6.4524089 6.1415686 6.1451325 5.9780124 6.2438989 5.9647828 6.0157479 6.1854660 5.6703918 5.6638203 6.1269478 6.3698717 6.4529457 5.6458902 5.2029355 5.1816788 5.2163366 5.2275626 5.1615330 5.6888363 5.6560580 5.6769252 4.9908322 5.6558090 5.6569580 5.6460553 5.6399131 5.6673845 5.6535478 5.6215423 5.1948598 5.0364220 6.4528115 6.0643704 6.2043290 5.7078435 6.1427244 6.1521216 6.3720834 6.3400462 6.1488442 5.6295540 4.9970403 5.6286843 6.1596421 6.1057045 5.6303382 5.0072523 5.0323999 5.0167855 5.6729400 4.9700662 5.1598920 4.9642753 5.1485653 4.9573589 4.9606246 4.9888172 5.6636319 4.9542090 5.1338450 5.1450332 5.1476201 5.1559133 0.8426389 0.8398254 0.7920699 0.8293262 0.8638622 0.8612614 0.8229310 0.8791407 0.8258817 0.8063405 0.8444657 0.8369059 0.7993595 0.8223063 0.8053446 0.7828909 1.0644851 1.0392144 1.0558443 1.0516906 1.0578184 1.0480931 0.9887096 0.9819035 0.9810743 0.9940086 0.9911388 0.9816103 0.7910693 0.8609509 0.8513154 0.8528885 0.9849253 0.9963361 0.9982548 1.0010182 0.9971442 0.9845760 1.0422234 1.0577336 1.0448088 1.0516290 1.0616364 1.0466254 1.0149783 1.0379392 1.0214874 1.0361593 1.0326797 1.0256902 0.8394502 0.8176952 0.8200684 0.8406226 0.8397800 0.8221555 0.8820304 0.8417588 0.8606715 0.8344672 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 0.3089093 -0.3184915 0.3308429 -0.3107851 0.3107340 -0.3045678 -0.0322993 -0.0238553 0.0341980 -0.0085118 -0.0162664 0.0449949 -0.0197870 0.0416895 0.0484662 0.0312582 -0.0367698 0.0415235 -0.0224425 0.0250284 -0.0195309 -0.0210364 0.0435983 0.0460762 -0.0240500 -0.0231005 0.0527702 -0.0365838 0.0448026 0.0450998 -0.0082703 0.0084568 -0.0065659 -0.0042797 0.0263718 0.0014208 0.0242385 0.0088150 0.0103892 0.0075092 0.0062647 -0.0146722 -0.0099815 0.0083043 0.0193638 -0.0038999 -0.0107852 -0.0412469 0.0005688 -0.0026951 0.0085842 0.0059405 -0.0190574 -0.0102291 -0.0097219 -0.0077925 -0.0097566 -0.0119331 0.0035424 -0.0181212 -0.0216519 0.0250289 -0.0048971 0.0231221 -0.0029338 0.0041384 -0.0106409 0.0037463 0.0069964 0.0138200 -0.0059123 -0.0119319 -0.0038775 -0.0120640 -0.0155209 -0.0116363 -0.0149880 -0.0054401 -0.0399079 -0.0192408 -0.0309797 0.0032442 -0.0431852 -0.0302038 0.0009768 -0.0045864 -0.0069955 -0.0049844 -0.0177017 -0.0356571 0.0011666 -0.0341552 0.0034568 -0.0008339 -0.0207866 -0.0033587 0.0067596 0.0010770 0.0042904 0.0111132 -0.0194277 0.0075019 -0.0130179 0.0135797 -0.0021779 0.0152213 0.0120981 0.0128311 0.0045750 0.0056903 -0.0237269 -0.0127594 0.0023211 -0.0096465 -0.0058627 0.0077540 0.0065897 0.0092448 0.0016686 0.0057839 0.0042752 -0.0014029 0.0079715 0.0124428 -0.0011189 0.0055017 -0.0024783 0.0052191 0.0009696 0.0052872 -0.0007560 -0.0011618 0.0060963 -0.0006506 -0.0008475 0.0041746 0.0010618 0.0000276 -0.0128691 -0.0018899 -0.0036830 -0.0054802 0.0070800 0.0024363 0.0060747 0.0113930 -0.0025196 0.0024336 -0.0023570 0.0082686 0.0059265 0.0035733 0.0057940 -0.0003549 0.0013771 0.0047740 -0.0049760 0.0038027 0.0021600 -0.0014989 0.0004924 -0.0072413 0.0019334 0.0004120 0.0132108 0.0035148 0.0015543 -0.0014929 -0.0022070 0.0084134 0.0062606 -0.0055029 0.0125876 -0.0017932 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 215.07 TCPU 210.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 231.66 TCPU 227.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 233.95 TCPU 229.72 NUMERICALLY INTEGRATED DENSITY 446.9999894463 446.9999898583 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 238.71 TCPU 234.47 CYC 4 ETOT(AU) -1.280769109237E+04 DETOT -2.19E+01 tst 3.45E-02 PX 9.61E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 242.11 TCPU 237.86 DIIS TEST: 0.40103E+03 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 255.40 TCPU 251.07 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 255.87 TCPU 251.53 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.3995682 25.9393897 26.1214843 27.9876815 27.6289227 25.4443149 7.5403065 7.7857349 7.7009054 7.6884627 7.6534500 7.8199955 7.7862674 7.6487959 7.6503907 7.6379846 7.4563836 7.7943382 7.7651827 7.6732514 7.6868933 7.6258962 7.7998738 7.4816657 7.4765896 7.6444448 7.8053947 7.7867428 7.4895774 7.5511260 5.9366409 5.9276412 5.8632941 5.8810245 5.8589796 6.0810052 5.4805612 5.7312652 6.0129861 5.9887806 5.9649042 5.9447951 6.0042494 5.3737421 5.8918925 6.0080087 5.9614023 5.4234228 6.0460148 6.0300791 5.6918578 5.9104350 6.0364064 5.9876066 5.6859293 6.0074224 5.9855765 5.9152211 6.0599762 6.0515106 6.0595605 5.8262988 5.6760269 6.0712721 6.0627970 6.0814316 6.0526869 6.0324107 6.0850863 6.0361641 6.0776608 6.0416433 6.1059395 6.0940050 6.0648426 5.5763723 5.6100224 5.5973153 5.6063700 5.6170331 6.0607026 6.0597408 5.5502962 5.5626383 5.9584145 6.0548699 5.9175879 5.9249752 5.8655102 5.8215041 5.8847740 5.7288593 6.0926618 5.7536121 5.5207722 5.5666349 5.7333060 6.0991751 6.0774354 6.0851314 6.0799185 6.0482385 6.0608381 6.0850227 6.0821926 6.0705087 6.0606014 6.0483813 5.5666735 6.0838432 6.0716846 6.0793789 6.0567957 6.0403629 0.9625374 0.9293191 0.9680348 0.9564130 0.9323975 0.9415869 0.9682108 0.9279993 0.9271164 0.9405868 0.9218794 0.9101640 0.9621429 0.9228512 0.9574996 0.9576360 0.8688689 0.8686057 0.8733230 0.8737776 0.8737547 0.8737858 0.8640963 0.8690595 0.8679011 0.8749940 0.8655478 0.8693592 0.9461512 0.9448634 0.9130013 0.9641338 0.8957049 0.8892800 0.8998178 0.9050150 0.8936359 0.8908113 0.8706665 0.8546056 0.8693689 0.8661810 0.8709544 0.8740635 0.8765028 0.8731660 0.8776966 0.8706461 0.8769943 0.8748944 0.9275330 0.9698909 0.9768933 0.9305435 0.9281526 0.9751734 0.9337770 0.9684939 0.9382798 0.9820307 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.8430656 -2.3661605 2.1988181 -0.3512393 0.7108994 -2.7986984 0.0949370 -0.0009703 -0.0710532 0.0810624 0.0815496 0.0301805 -0.0106430 -0.0608001 -0.0854948 -0.0714013 0.0604921 0.0280261 0.0004842 -0.0746169 0.0600367 0.0689782 0.0362621 -0.0924580 0.0882897 0.0907844 -0.0010514 0.0123767 -0.0871200 -0.1002992 0.0019863 -0.0043465 0.0089872 0.0090721 -0.0246985 0.0088583 0.0526534 -0.0056463 0.0089272 -0.0011229 -0.0041160 -0.0094975 -0.0142895 0.0490971 0.0134781 -0.0005175 0.0019336 -0.1150089 -0.0038467 0.0113713 -0.0518187 0.0112683 0.0009796 0.0055802 -0.0175468 -0.0059823 -0.0042392 -0.0458221 -0.0076256 -0.0064703 -0.0009085 -0.0090518 -0.0317063 -0.0020191 0.0025011 -0.0031864 0.0085475 -0.0004095 0.0097170 -0.0000826 -0.0063889 0.0062562 0.0073075 -0.0100760 -0.0178053 -0.0147569 -0.0087315 -0.0087740 -0.0155316 0.0151036 -0.0041563 0.0038238 -0.1093581 -0.0575939 -0.0022217 -0.0149726 0.0065927 -0.0093385 -0.0341577 0.0195573 -0.0066618 -0.0026983 -0.0002895 0.0076944 -0.0055100 0.0587819 -0.0031243 0.0021240 -0.0020471 -0.0001111 0.0019161 0.0033987 -0.0007920 -0.0009359 -0.0012132 0.0022512 0.0045611 0.0122603 0.0012262 -0.0021908 0.0036125 -0.0009149 -0.0002913 0.0053649 -0.0004736 0.0018603 0.0048689 0.0036386 0.0044562 0.0009484 -0.0042410 0.0025127 0.0034362 0.0003681 -0.0005880 0.0004149 0.0026691 0.0045961 -0.0019120 0.0016802 -0.0003113 0.0048278 -0.0010112 0.0003729 -0.0030893 -0.0021545 -0.0012723 0.0015365 -0.0066821 -0.0013037 0.0008025 0.0005001 0.0035362 -0.0016189 0.0034883 0.0024300 0.0049786 0.0003313 -0.0017305 -0.0011292 -0.0016687 0.0058568 -0.0001528 0.0022021 0.0022237 0.0006701 -0.0047521 -0.0002928 -0.0002623 -0.0052062 0.0012628 -0.0014003 -0.0028376 0.0004598 0.0068247 -0.0001375 -0.0010058 0.0011317 -0.0017046 0.0036357 0.0009619 -0.0048870 0.0028961 -0.0009779 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 255.88 TCPU 251.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 272.61 TCPU 268.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 274.90 TCPU 270.41 NUMERICALLY INTEGRATED DENSITY 447.0000021800 447.0000019272 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 279.57 TCPU 275.07 CYC 5 ETOT(AU) -1.283513026960E+04 DETOT -2.74E+01 tst 2.22E-02 PX 4.28E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 284.48 TCPU 279.97 DIIS TEST: 0.76939E+02 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 293.53 TCPU 288.89 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 293.99 TCPU 289.35 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 28.8080538 28.5699153 28.4802917 18.3708774 18.6126290 28.7999927 7.6947658 7.1523235 7.6590141 7.8649163 7.9575380 7.0518995 7.2343003 7.8477193 7.9433847 7.9601989 8.1445492 5.3140308 6.6292307 7.8721712 7.6339482 7.8511642 7.1109734 8.1100414 7.9421336 7.8936374 7.0954865 7.2254288 7.9243084 7.6916711 5.7028884 5.8261988 6.0622325 6.0146762 5.9967621 5.7888140 6.5088947 6.5923656 6.2340723 6.3121224 6.1045984 6.0686124 6.2718137 6.8195069 5.9022270 6.0034554 6.1955274 6.7982803 5.8189108 5.9514863 6.2028144 6.1126520 5.9105493 6.2312735 6.6176912 6.2292471 6.2141127 6.1113567 5.9156485 5.8868215 5.8548469 6.1029915 6.2136594 5.7645845 5.9391926 5.9357529 6.1524234 6.1941393 5.9863301 5.9272830 5.7986376 5.9366759 6.1487329 5.9204330 5.8808159 5.6749577 5.6399397 5.6625670 5.6637938 5.6369209 6.0767651 6.3629363 6.4770169 5.7650345 6.1964110 5.9736647 5.8309678 5.7366173 5.9697534 5.9860481 6.0138983 5.6654770 6.2458278 5.4358201 6.4418835 5.8526242 5.6795201 6.1720443 6.3024729 6.3072218 5.7993565 6.3152363 6.1377398 6.1653507 6.0055838 6.2831483 6.2746026 6.3425570 5.6683512 6.1794848 5.9365268 5.8960596 6.1615838 6.0841725 0.8790718 0.9021874 0.8335487 0.8624942 0.8998346 0.8487141 0.8293225 0.9184002 0.9068751 0.8319870 0.8766294 0.9240552 0.8427903 0.9309131 0.8315051 0.8670751 0.9052505 0.8615509 0.8853662 0.8477968 0.8900563 0.9099124 0.8962140 0.8648002 0.8574794 0.8977242 0.8991563 0.8810801 0.8622801 0.8507871 0.8977847 0.8808536 0.8856305 0.9655343 0.9096415 0.9202124 0.9516780 0.8999715 0.8568346 0.9216844 0.9035935 0.8739926 0.8564097 0.8637743 0.8768612 0.9160272 0.8842256 0.9054931 0.9019236 0.8773506 0.9464586 0.8914121 0.9357712 0.9877700 0.9360004 0.8929029 0.9323934 0.8800492 0.8983594 0.8259029 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 0.1164580 -0.1194378 0.1293904 -0.0610199 0.0972328 -0.1071096 -0.0163482 -0.0213041 0.0070287 -0.0063401 -0.0188419 0.0246953 -0.0109040 0.0217948 0.0167389 0.0237623 -0.0205775 -0.0059730 0.0020216 0.0098910 -0.0183036 -0.0028160 0.0131524 0.0271385 -0.0107927 -0.0126767 0.0119491 -0.0151654 0.0241003 0.0118591 -0.0029509 0.0005811 0.0060439 -0.0020412 0.0061719 0.0059912 0.0205188 0.0154319 0.0010107 0.0006073 -0.0036694 0.0029625 -0.0088807 0.0089762 0.0001508 -0.0026499 -0.0058297 -0.0355370 0.0003562 0.0034072 -0.0098387 -0.0195353 -0.0052125 -0.0037186 -0.0140991 0.0032340 -0.0064886 0.0004704 0.0011957 -0.0070487 -0.0092231 -0.0033346 -0.0050075 0.0031231 0.0135999 -0.0010518 0.0102262 -0.0000327 0.0039502 0.0078060 -0.0122173 0.0010501 0.0033730 -0.0165830 -0.0159115 -0.0118431 0.0028547 -0.0091419 -0.0127892 0.0011155 0.0049535 -0.0089982 -0.0433258 -0.0229644 0.0052187 -0.0072161 -0.0018174 -0.0057568 0.0056922 0.0044071 0.0016028 -0.0016790 -0.0118634 0.0005691 -0.0047989 0.0235626 -0.0007063 -0.0046216 0.0034630 0.0008947 0.0001903 0.0006768 0.0045831 0.0061867 0.0004404 0.0057224 -0.0021489 0.0099795 -0.0044129 -0.0002661 0.0040284 -0.0056255 0.0022400 0.0061374 0.0057905 0.0048741 0.0079673 0.0032477 0.0075482 0.0047656 -0.0058518 -0.0013160 0.0007810 -0.0023242 0.0035830 0.0031247 0.0071417 0.0033478 0.0050205 0.0057535 -0.0024531 0.0044729 -0.0032544 0.0038075 -0.0064900 -0.0002507 0.0041102 0.0009730 -0.0072514 -0.0000732 -0.0009440 -0.0005010 -0.0003190 -0.0022420 0.0013787 0.0047171 0.0047528 -0.0030713 -0.0020365 -0.0000443 -0.0026814 0.0049722 0.0039496 -0.0049950 -0.0018773 0.0006098 -0.0036861 -0.0074853 -0.0011592 0.0009214 0.0050571 0.0015761 -0.0026840 -0.0028869 0.0037267 -0.0023085 -0.0015460 -0.0019485 -0.0008766 0.0033308 0.0029617 -0.0038032 0.0001601 0.0084146 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 294.01 TCPU 289.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 310.56 TCPU 305.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 312.85 TCPU 308.08 NUMERICALLY INTEGRATED DENSITY 447.0000010176 447.0000014382 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 317.54 TCPU 312.75 CYC 6 ETOT(AU) -1.276512185157E+04 DETOT 7.00E+01 tst 5.41E-01 PX 6.93E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 321.23 TCPU 316.44 DIIS TEST: 0.63476E+03 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 331.92 TCPU 326.73 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 332.43 TCPU 327.25 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 28.6369725 26.0512504 23.3244958 27.2601693 28.5283666 28.6107456 7.4826349 7.6554524 7.4040710 6.9279387 7.6895747 7.4083242 7.5793563 7.6808005 7.0718916 7.6244965 7.8047042 7.8979349 7.7345794 7.2743612 7.2305689 7.7395921 7.1031266 7.7416656 7.7843734 7.1020598 7.1832489 7.4143487 7.7968907 7.5217157 5.9709909 5.8090396 5.9043464 5.8845584 5.8667900 5.6969354 6.1589920 6.2836259 6.0988152 6.1819637 6.1423104 6.1722386 6.0875311 6.2941339 5.8941723 5.9758268 5.8153718 6.2723437 5.7558674 5.8712551 6.1496504 6.1994196 5.9742856 6.0354765 6.3069191 5.9302677 6.1652304 6.1732181 5.7768695 5.8154971 5.7701576 5.9344029 6.1431725 5.7980859 6.0138988 5.9775594 6.0146710 5.9086889 5.9742029 5.8293718 5.7989873 5.8218809 6.2285416 5.6111215 5.8066309 5.6021911 5.5814150 5.6114447 5.6437908 5.3954606 6.0487323 6.1246457 6.1208125 5.4348827 5.7527341 5.8329237 5.8938188 5.9497139 5.9336838 5.8720497 5.8167642 5.5192086 6.2260675 5.5375231 5.4514669 5.4528864 5.4721725 6.2260805 6.1944425 6.2546745 5.8433544 6.2427397 5.9285652 6.2495892 5.9508265 6.1871882 6.2542875 6.1555206 5.6349760 6.2597394 6.0346196 5.8801784 5.9898943 6.0395992 0.8380502 0.8854511 0.8337382 0.8426146 0.8755880 0.8837771 0.8157595 0.8767590 0.8868241 0.8173396 0.8729844 0.8693949 0.8319844 0.8794213 0.8330977 0.8522971 0.8939391 0.8652129 0.8912177 0.8926641 0.8992405 0.8836677 0.8889476 0.8816679 0.8813689 0.8899476 0.8910305 0.8851032 0.8391262 0.8848357 0.8828786 0.8245313 0.8964790 0.9253591 0.9252172 0.9344935 0.9208660 0.9130839 0.8666874 0.8959028 0.8748377 0.8852155 0.8968839 0.8809473 0.8919545 0.9064474 0.8902916 0.9065831 0.8920164 0.8966953 0.9251117 0.8943897 0.9034141 0.8912599 0.9251929 0.8882162 0.8879968 0.8538666 0.8721209 0.8263170 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 0.1174999 -2.2184513 3.2708954 -0.9462350 0.0909121 -0.1170711 0.0273587 -0.0081335 -0.1228070 -0.0880600 -0.0167972 -0.0921853 0.0359778 0.0015248 -0.0635199 -0.0067710 -0.0173139 -0.0159146 -0.0200789 -0.0819539 -0.0531872 -0.0313249 -0.0493319 0.0230182 -0.0135431 -0.0871814 -0.0691312 0.0022538 0.0097500 -0.0991352 -0.0007174 0.0660690 0.0186006 0.0134246 -0.0132120 -0.0160247 0.0066229 0.0028046 -0.0599907 -0.0082508 -0.0071569 0.0080682 0.0463378 0.0046499 0.0095738 -0.0065395 -0.0532388 -0.0272697 0.0507427 0.0000444 -0.0169785 -0.0103960 0.0003739 0.0774138 0.0035624 0.1047053 -0.0041203 0.0005639 0.0088712 -0.0066898 0.0158096 -0.0034402 -0.0076397 -0.0051655 0.0397269 0.0023464 0.0074039 0.0125615 0.0030274 0.0010245 0.0026958 -0.0074577 0.0029172 0.0070061 -0.0153602 -0.0130390 -0.0052310 -0.0165619 -0.0211214 -0.0273350 -0.0078325 0.0457300 -0.0292794 -0.0200935 0.0729871 -0.0132097 0.0389438 -0.0092304 -0.0018480 0.0120310 0.0616805 0.0101637 -0.0021544 0.0062617 -0.0039567 0.0250879 0.0540566 -0.0178461 0.0494757 -0.0045906 0.0034964 0.0188801 0.0438599 -0.0057063 -0.0207604 0.0023972 0.0020138 0.0090260 -0.0233136 -0.0041011 -0.0005051 0.0587310 0.0127894 -0.0023023 0.0049005 0.0077966 0.0057469 0.0043137 0.0078924 0.0014554 0.0004828 0.0033858 0.0041000 -0.0037363 -0.0008222 0.0089726 0.0029093 0.0040238 -0.0007176 0.0047475 0.0021142 0.0016608 -0.0018165 0.0019809 -0.0033719 -0.0042959 0.0042410 0.0015854 -0.0038800 -0.0016076 0.0022139 0.0009197 0.0083540 -0.0013639 0.0051431 0.0053830 0.0048026 -0.0026540 0.0001782 -0.0017552 -0.0016638 0.0068326 -0.0004398 0.0020647 0.0009912 0.0036812 -0.0007034 -0.0032010 -0.0003522 0.0050010 0.0011646 0.0012815 0.0007302 0.0009069 0.0045128 -0.0013449 0.0007676 0.0001281 0.0009607 0.0049529 0.0029860 -0.0002176 0.0008951 0.0108259 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 332.45 TCPU 327.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 348.85 TCPU 343.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 351.14 TCPU 345.80 NUMERICALLY INTEGRATED DENSITY 446.9999996343 446.9999997449 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 355.85 TCPU 350.50 CYC 7 ETOT(AU) -1.282304731577E+04 DETOT -5.79E+01 tst 1.70E-01 PX 8.02E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 359.33 TCPU 353.97 DIIS TEST: 0.23053E+03 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 368.61 TCPU 362.97 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 369.42 TCPU 363.78 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 26.6536913 28.0572650 28.6323227 28.0243304 26.9057472 26.4355035 7.8182630 7.0370268 7.4021114 7.7803781 7.0334930 7.3540922 7.2320759 7.3956235 7.6830557 7.0534856 7.4852932 7.8774894 7.4954708 7.4297586 7.7595300 7.2299848 7.6255794 7.4413338 7.5193446 7.7625823 7.6330053 7.4171116 7.5697498 7.6735807 5.9331159 5.9691817 5.8509514 5.9482864 5.8896035 5.8618064 6.1866928 6.2670930 6.1712517 6.1280128 6.1708377 6.1537004 6.1992503 6.2474798 5.8482091 5.8825582 6.0607386 6.1793398 6.0428981 5.8288917 6.1264632 6.1902289 5.9243852 6.1170581 6.2544850 6.1656725 6.1362794 6.1877711 5.8064082 5.8811970 5.9616873 5.8998721 6.0978805 5.6586784 5.8917891 5.7983779 5.7294640 6.0585990 5.8116032 5.8077430 5.8082751 5.4401560 6.1258786 5.8714479 5.8092838 5.6415016 5.5933938 5.4128483 5.2505450 5.6417606 5.9555766 6.2217752 6.1969246 5.4876364 6.0146516 5.6513715 5.9091539 5.9356880 5.8770645 5.9270879 5.9425633 5.5702854 5.9259145 5.5548277 5.4555018 5.5045050 5.5881287 6.2041090 6.1875086 5.9810740 5.4925883 6.1518008 5.9301621 6.1233903 6.0281750 5.9909115 5.8971120 6.2166116 5.6253654 6.2056729 5.7839818 6.0090970 5.7003073 5.7859500 0.8280210 0.8720801 0.8356141 0.8427587 0.8808359 0.8758794 0.8206148 0.8725122 0.8748228 0.8298446 0.8690463 0.8753421 0.8372906 0.8845090 0.8290980 0.8633335 0.8918905 0.8835608 0.8732886 0.8643259 0.8978840 0.8829361 0.8798529 0.8787601 0.8793109 0.8724704 0.8872372 0.8797153 0.8525812 0.8774056 0.8643942 0.8203026 0.9123888 0.9032089 0.9110470 0.9174128 0.9207287 0.9085805 0.8730377 0.8868998 0.8768893 0.8968904 0.8766291 0.8657207 0.8961528 0.8892021 0.8882749 0.9001679 0.8885217 0.8962334 0.9020885 0.8842821 0.9157617 0.9016223 0.9067075 0.8850816 0.8705109 0.8590729 0.8797077 0.8382720 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 1.7752951 -0.4658777 0.1056706 -0.3403792 1.3547522 -2.0035391 -0.0060716 0.0984192 -0.0969242 -0.0084657 0.0990272 -0.0036341 0.0778641 -0.1645820 -0.0236460 -0.1370703 0.1350706 0.0535704 0.1423113 -0.1032627 -0.0408793 0.1011402 -0.0164442 -0.1489220 0.0969494 0.0291203 -0.0355486 0.1704813 -0.1194810 -0.0311537 0.0079032 -0.0004593 0.0038560 0.0116052 -0.0182762 -0.0075617 0.0129730 -0.0011861 0.0054095 0.0353895 -0.0131521 0.0165593 -0.0079366 0.0039072 0.0189220 0.0671915 0.0146616 -0.0143149 -0.0017078 0.0196084 -0.0230505 -0.0066765 0.0507084 0.0296515 0.0098002 -0.0002297 0.0075135 0.0168428 0.0201257 -0.0212284 0.0335858 -0.0040556 0.0063949 -0.0847684 -0.0236298 0.0413442 -0.0453399 -0.0027694 -0.0498131 0.0026076 -0.0100975 -0.0064103 0.0029415 -0.0094334 0.0062147 -0.0322846 0.0092919 -0.1158180 -0.0096811 -0.0026992 -0.0197413 -0.0021486 -0.0223212 -0.0112496 0.0005082 -0.1030387 0.0058544 0.0002790 -0.0121538 0.0166242 0.0032413 0.0262302 -0.0409655 0.0295896 0.0077781 0.0277001 -0.0001197 -0.0077443 -0.0417332 -0.0380662 0.0092428 -0.0143048 -0.0627312 -0.0468768 -0.0087256 -0.0350331 -0.0420942 0.0001822 0.0229514 -0.0132347 -0.0536294 0.0005390 0.0598005 -0.0277008 -0.0021457 0.0014273 0.0017690 -0.0016461 0.0043958 -0.0020119 -0.0047680 0.0016332 0.0004616 -0.0033816 0.0009348 0.0039855 -0.0028484 0.0034951 -0.0040794 0.0014037 0.0026575 -0.0003019 -0.0046486 -0.0008881 -0.0043700 -0.0057272 0.0014904 -0.0018375 -0.0042351 -0.0002921 -0.0005042 -0.0001750 0.0016852 -0.0022968 -0.0000303 -0.0005862 0.0048555 -0.0011242 0.0029067 -0.0086619 0.0003176 0.0016619 0.0014410 -0.0020379 -0.0010317 0.0023313 -0.0060342 -0.0036215 0.0002381 -0.0006919 -0.0020694 -0.0003400 -0.0036071 0.0024220 0.0004739 -0.0047852 0.0001405 0.0002584 0.0002961 0.0034895 -0.0020629 -0.0045333 -0.0008261 -0.0010974 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 369.44 TCPU 363.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 386.00 TCPU 380.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 388.29 TCPU 382.51 NUMERICALLY INTEGRATED DENSITY 447.0000005153 447.0000005265 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 392.99 TCPU 387.19 CYC 8 ETOT(AU) -1.282897339593E+04 DETOT -5.93E+00 tst 1.09E-01 PX 5.18E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 396.60 TCPU 390.80 DIIS TEST: 0.16314E+03 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 409.90 TCPU 403.97 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 410.37 TCPU 404.43 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 28.4343523 25.5753304 27.9537342 21.0630260 28.2414998 28.4655220 7.6241536 7.7660471 7.5615616 7.5284453 7.7906900 7.4481086 7.7399577 7.6831433 7.2770832 7.7997030 7.7685208 7.3397566 7.6636999 7.5093534 7.4796417 7.7860325 7.3049695 7.7370078 7.7408597 7.5049658 7.1788651 7.6215435 7.7326475 7.5039335 5.9516380 5.8356259 5.9020831 5.9277433 5.8950105 5.8425597 6.1265217 6.1609641 6.0784901 6.1224396 6.0958030 6.1436701 6.1148203 6.1431415 5.9018171 6.0018506 5.8883384 6.1417392 5.8196396 5.9163827 6.1012809 6.1390595 5.9018539 6.0889789 6.1643360 5.8839276 6.0823527 6.1005661 5.8697989 5.8475778 5.8789524 5.9012151 6.1170427 5.9061827 5.9926793 6.0060247 6.0180013 5.8932114 6.0235708 5.8830615 5.8962476 6.0242543 6.1767889 5.8305813 5.8782112 5.6089396 5.6045520 5.6046355 5.6875231 5.5314030 5.8929093 6.1576764 6.1032143 5.6406245 5.8193134 5.9658295 5.9325842 5.8819456 5.9155960 5.8886025 5.8053849 5.6356384 6.1923059 5.5738330 5.6166315 5.6550249 5.4759697 6.0475227 6.1340763 6.2096008 6.0147934 6.1597018 5.9338358 6.1699345 5.8122613 6.2020119 6.1926066 6.0728317 5.6087448 6.1569678 5.9967092 5.9168487 6.0613539 6.0462526 0.8535769 0.8843492 0.8677427 0.8704795 0.8930446 0.8669987 0.8436906 0.8755480 0.8783692 0.8546584 0.8666316 0.8796141 0.8627425 0.8922255 0.8608879 0.8763358 0.8772218 0.8869249 0.8741186 0.8775746 0.8451209 0.8513845 0.8814195 0.8938439 0.8695436 0.8837519 0.8419691 0.8520776 0.8638224 0.8699685 0.8818366 0.8578490 0.8947994 0.9052052 0.8601926 0.8825994 0.9018819 0.9125927 0.8640131 0.8885969 0.8367885 0.8487740 0.8851968 0.8848571 0.8831794 0.8999577 0.8456751 0.8685083 0.8875562 0.8984037 0.9152024 0.9025102 0.8930302 0.9045292 0.9186047 0.9042717 0.8843584 0.8801898 0.8820010 0.8648199 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 0.1247306 -2.6593074 0.5816200 -1.2959115 0.2020008 -0.1168119 0.0278293 -0.0112966 -0.1142311 0.1480337 -0.0216350 0.0498854 0.0032894 0.1039132 -0.0296653 0.0270178 -0.0117318 0.1231535 0.0669438 -0.1077460 0.1783538 -0.0356316 0.1441752 0.0130804 -0.0133431 0.1635397 0.0930425 0.1275843 -0.0046640 -0.1106133 0.0066751 0.0604669 0.0025553 0.0075179 -0.0105446 0.0367970 0.0049605 -0.0131322 0.0613968 0.0226010 0.0003152 0.0095595 0.0512640 0.0091877 0.0103041 0.0698646 0.1478094 -0.0218285 0.0643240 -0.0040299 -0.0049572 -0.0070499 0.0729777 0.0646267 0.0034724 0.1438571 0.0312903 -0.0022832 0.0028036 0.0347883 0.1551080 -0.0067627 -0.0087595 -0.0039324 0.0393907 0.0120474 0.0009764 0.1202340 -0.0159984 0.0147679 -0.0068912 -0.0050075 0.0041041 0.0609870 -0.0011990 0.0331353 -0.0197467 -0.0017478 -0.0077836 0.0695083 0.1385234 0.0387011 -0.0241075 -0.0228387 0.0855034 -0.0021287 0.0022014 0.0042812 -0.0064359 0.0095829 0.0991699 -0.0013971 -0.0028550 0.0054887 0.0017508 0.0061346 0.0725172 0.1143711 -0.0007066 -0.0030868 0.0053778 0.0218871 0.0268631 -0.0117739 0.1762986 0.0019783 -0.0007736 0.1203980 -0.0212993 0.0350261 -0.0078628 0.0834094 0.0080098 -0.0061080 0.0054465 0.0026173 0.0022832 0.0036996 0.0037097 0.0024976 -0.0028400 0.0042457 0.0040079 0.0009497 0.0022533 0.0023358 0.0010341 0.0010420 0.0003007 0.0029060 0.0019275 0.0052796 0.0012510 0.0048641 0.0003669 0.0024378 0.0017286 0.0035566 0.0006451 0.0024546 0.0024007 0.0013283 0.0019150 0.0027116 0.0031197 -0.0010327 0.0020824 0.0026740 -0.0003016 0.0022410 -0.0024106 0.0023344 0.0032587 0.0039894 0.0010320 0.0013603 0.0000841 0.0048514 -0.0001718 0.0020242 0.0007289 0.0039599 0.0026279 0.0042243 0.0005088 -0.0019314 -0.0003285 0.0011607 -0.0002707 0.0033246 0.0048150 0.0007307 0.0009279 0.0053066 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 410.38 TCPU 404.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 426.99 TCPU 420.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 429.28 TCPU 423.18 NUMERICALLY INTEGRATED DENSITY 446.9999995750 446.9999987396 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 433.93 TCPU 427.82 CYC 9 ETOT(AU) -1.281740409935E+04 DETOT 1.16E+01 tst 4.93E-02 PX 6.25E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 437.55 TCPU 431.43 DIIS TEST: 0.35806E+03 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 447.04 TCPU 440.82 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 447.54 TCPU 441.32 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 28.3959476 27.1469422 26.0917736 27.7495036 22.5786729 28.4029449 7.4825630 7.5098566 7.6438050 7.3514154 7.7903320 7.6964039 7.3760876 7.6148732 7.5506394 7.8034951 7.7594703 7.4778042 7.2580580 7.5473351 7.2649720 7.7625132 7.5392564 7.7387302 7.7218647 7.3012254 7.5473903 7.1989317 7.7196350 7.5635528 5.9057837 5.9361145 5.9062111 5.9004422 5.8995777 5.8928840 6.1349781 6.1600102 6.0767155 6.0948937 6.0930029 6.1431728 6.1410235 6.1403703 5.9055521 5.9179101 5.8702006 6.1490112 5.9311097 5.9138619 6.1079938 6.1231822 5.9101938 6.0753800 6.1727821 6.1028134 6.0685948 6.0990053 5.8603976 5.8427858 5.8366732 5.9028229 6.0974357 5.9294587 5.9560003 6.0278103 6.0330736 5.8259931 6.0226384 5.8825249 5.8535452 6.0213131 6.1630837 5.8818752 5.8904659 5.5891096 5.5525599 5.6391870 5.6589640 5.6214921 5.8211384 6.1211983 6.0824505 5.6582506 6.0030576 5.9684614 5.8908830 5.8870275 5.9109725 5.8823458 5.9440599 5.5688214 6.2055009 5.5711019 5.6428847 5.6464448 5.6363085 6.0092597 6.1355754 6.2009826 5.9851991 6.1497599 5.9804686 6.1576267 5.7180536 6.1953040 6.2093510 6.1002673 5.6217943 6.1229783 5.9732029 5.8432859 6.0561170 6.0348606 0.8544925 0.8859406 0.8667287 0.8743449 0.8839209 0.8637688 0.8487971 0.8745256 0.8733759 0.8554857 0.8716222 0.8793682 0.8623542 0.8935287 0.8603988 0.8799966 0.8836161 0.8847385 0.8718466 0.8763491 0.8417603 0.8489374 0.8817485 0.8930789 0.8704623 0.8818378 0.8452830 0.8496481 0.8637490 0.8696948 0.8759989 0.8567623 0.8964310 0.9104740 0.8641846 0.8775251 0.9001240 0.9102604 0.8619652 0.8805141 0.8438110 0.8543750 0.8768890 0.8826809 0.8833281 0.8978607 0.8508331 0.8653440 0.8869118 0.8954032 0.9098146 0.9013077 0.8924330 0.9098535 0.9222337 0.9035616 0.8818105 0.8788355 0.8935270 0.8605759 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 0.1319974 -1.3237372 2.1778142 -0.6394974 2.4371684 -0.1577242 0.1264534 -0.0101005 -0.0945040 0.0497639 -0.0161849 -0.0203658 -0.0903194 -0.0535171 -0.1842800 0.0143235 -0.0129745 -0.1530732 -0.1091173 -0.1618171 0.0440207 -0.0417351 -0.0971152 0.0053107 0.0090533 0.1016072 -0.1396987 -0.1037737 0.0007232 -0.0946880 -0.0154145 -0.0045840 0.0111537 0.0085351 -0.0103155 -0.0005078 0.0091153 -0.0063396 0.0068505 -0.0405487 0.0025533 0.0103534 -0.0217352 0.0132961 0.0104641 -0.0807724 -0.0417761 -0.0163245 -0.0705708 -0.0041567 -0.0066605 -0.0046303 -0.0913851 -0.0500630 0.0154602 -0.0404377 -0.0634675 -0.0018737 -0.0196380 0.0024198 -0.0654091 -0.0025069 -0.0080739 -0.0079795 -0.0462033 0.0061936 0.0005704 -0.0869289 -0.0285323 0.0095795 -0.0208862 -0.0037265 -0.0003549 0.0026531 -0.0021196 0.0250564 -0.0236798 -0.0029237 -0.0023495 0.0116242 -0.1370681 -0.0520674 -0.0120345 -0.0085300 -0.0705179 -0.0061893 -0.0004179 -0.0249721 -0.0070903 0.0153698 -0.0052585 0.0238329 -0.0038237 -0.0207286 0.0029151 0.0245327 0.0006157 -0.0483180 -0.0428788 -0.0048365 0.0057230 -0.0307958 -0.0539751 -0.0189867 -0.1309032 -0.0019575 0.0003627 -0.0303124 -0.0169920 -0.0589848 -0.0064744 -0.1044337 0.0025597 -0.0153939 0.0053530 -0.0016656 0.0008515 0.0027457 -0.0013261 0.0004548 -0.0019366 0.0001547 -0.0016089 -0.0002930 0.0001200 0.0000875 -0.0003987 -0.0018584 -0.0006287 0.0019827 -0.0012023 -0.0030513 -0.0013117 0.0001021 -0.0007531 0.0000213 0.0000843 0.0000448 -0.0002643 -0.0021180 0.0005968 0.0011786 0.0001454 -0.0014772 -0.0000752 -0.0022803 0.0009657 0.0014983 0.0006999 0.0006521 -0.0012449 0.0020771 0.0008309 -0.0022005 -0.0008607 0.0009158 -0.0029308 -0.0038141 -0.0009392 -0.0002389 0.0002972 0.0030633 -0.0006937 -0.0016757 -0.0009565 -0.0032280 -0.0004680 0.0002555 0.0018496 0.0025880 -0.0003476 0.0008870 -0.0019547 0.0043136 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 447.56 TCPU 441.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 464.47 TCPU 458.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 466.76 TCPU 460.41 NUMERICALLY INTEGRATED DENSITY 447.0000002157 446.9999990979 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 471.48 TCPU 465.11 CYC 10 ETOT(AU) -1.282580757116E+04 DETOT -8.40E+00 tst 7.13E-02 PX 5.97E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 475.47 TCPU 469.09 DIIS TEST: 0.22525E+03 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 484.29 TCPU 477.77 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 484.76 TCPU 478.24 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 27.4107661 28.3225814 26.7073843 20.1181492 28.3753296 26.6374236 7.5376951 7.7630462 7.7549838 7.5348376 7.7156547 7.3842644 7.7891321 7.5245518 7.7417463 7.6375600 7.6597630 7.0598243 7.6515608 7.7602125 7.5014572 7.6869796 7.3270044 7.5766299 7.6088124 7.5778681 7.3219019 7.7443754 7.5686954 7.6677225 5.8963986 5.8974757 5.9069014 5.9480638 5.9106627 5.8457127 6.1392952 6.1787660 6.1344929 6.1679576 6.0950857 6.1278348 6.1601665 6.1470488 5.8895753 5.9523772 6.0520659 6.1531536 5.9542009 5.9118486 6.0542488 6.1147811 5.7919286 6.1416368 6.1873471 6.1584471 5.9629066 6.0929515 5.8995061 5.8879019 6.0314027 5.9070362 6.0810982 5.8800066 6.0336662 5.9970887 6.0188391 6.0334433 6.0440804 5.8880940 5.8980253 5.9941259 6.1498589 5.8869320 5.8941241 5.6133403 5.6439556 5.5948174 5.6752566 5.5700285 5.9986258 6.2013153 6.0885472 5.6482300 6.0716480 5.9501774 5.9349955 5.7960941 5.9070987 5.8905108 5.9558317 5.6463711 6.2026236 5.5258724 5.6786778 5.6623248 5.6172497 6.1592385 6.1590541 6.2090951 5.9858074 6.1767691 6.0349288 6.1733493 5.9862625 6.2094564 6.2010460 6.1823188 5.6350220 6.1481612 6.0101116 5.9675598 6.0515520 6.0280906 0.8528918 0.8757686 0.8648617 0.8717567 0.8904378 0.8641485 0.8473361 0.8672928 0.8808429 0.8521892 0.8632836 0.8836868 0.8620352 0.8877038 0.8592557 0.8837029 0.8780273 0.8732196 0.8735688 0.8652231 0.8599394 0.8634895 0.8790662 0.8848400 0.8770217 0.8816536 0.8524763 0.8618645 0.8711773 0.8667979 0.8769299 0.8522557 0.8979411 0.9107881 0.8676350 0.8870328 0.9018485 0.9102614 0.8751753 0.8866093 0.8462789 0.8589351 0.8761473 0.8669358 0.8882857 0.8977408 0.8569105 0.8800536 0.8837517 0.8885205 0.9099561 0.9031682 0.8927817 0.9186992 0.9062127 0.8963697 0.8828982 0.8835504 0.8818736 0.8610032 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 1.0030257 -0.1889084 1.7136369 -0.5972603 0.1004835 -1.7984701 0.1250249 -0.0081456 0.0202957 0.1686446 0.0166752 0.0281989 -0.0059545 -0.1470495 0.0109674 -0.1062827 0.0269551 -0.0695535 -0.0351366 0.0052860 0.0927552 0.0468978 0.0969428 -0.1219443 0.0895719 0.1127422 0.0491231 0.0139995 -0.1205668 -0.0230005 -0.0347120 0.0037438 0.0140346 0.0032544 -0.0102778 0.0134960 0.0105410 -0.0063172 0.0021944 -0.0063897 -0.0085283 0.0112163 0.0038229 0.0079231 0.0054996 -0.0992280 0.0070454 -0.0168780 -0.0029647 0.0043361 -0.0224533 -0.0082082 -0.1662184 0.0056611 0.0123112 0.0013376 -0.1653129 -0.0013094 0.0044014 -0.0022936 0.0126242 -0.0067757 -0.0162858 -0.0141032 0.0043956 0.0044117 0.0043158 0.0211963 -0.0047455 0.0010892 -0.0018985 -0.0002879 0.0115722 0.0136767 0.0102642 -0.0003387 0.0024092 -0.0118813 -0.0013502 0.0312064 -0.0295500 0.0074153 -0.0132110 -0.0102712 -0.0023730 -0.0090060 -0.0011954 -0.0701585 -0.0090862 0.0167850 0.0085940 -0.0019344 -0.0012343 -0.0512762 -0.0051259 0.0156477 0.0191876 0.0102203 -0.0064745 -0.0149883 0.0052049 0.0037975 -0.0033307 -0.0025077 -0.0054806 0.0015154 0.0023925 0.0215840 0.0104483 -0.0305696 -0.0029701 0.0122716 -0.0070283 0.0060640 0.0051568 -0.0005116 0.0004624 0.0013199 -0.0017109 0.0013144 -0.0025895 0.0014725 -0.0006307 0.0005377 -0.0009790 0.0007205 -0.0007134 -0.0044376 -0.0008925 0.0017023 0.0009572 -0.0002230 0.0008742 0.0027754 -0.0013579 0.0012805 0.0006627 0.0008869 0.0002547 -0.0004842 0.0007986 0.0010973 0.0007406 -0.0010410 0.0005497 -0.0017988 0.0025255 0.0020262 0.0002366 0.0011430 0.0004120 0.0007832 0.0022757 0.0009396 -0.0009821 0.0007018 -0.0010031 -0.0014819 -0.0006443 0.0006620 -0.0000135 0.0033039 -0.0000597 -0.0000141 0.0010012 -0.0021318 -0.0009149 -0.0015705 -0.0003995 0.0027551 0.0022648 -0.0004669 -0.0034702 0.0043955 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 484.78 TCPU 478.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 501.44 TCPU 494.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 503.94 TCPU 497.29 NUMERICALLY INTEGRATED DENSITY 447.0000007433 447.0000003929 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 508.67 TCPU 502.00 CYC 11 ETOT(AU) -1.281758718308E+04 DETOT 8.22E+00 tst 5.14E-02 PX 6.44E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 514.93 TCPU 508.24 DIIS TEST: 0.31821E+03 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 523.72 TCPU 516.86 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 524.19 TCPU 517.32 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 27.0117121 25.3564066 28.3562181 22.1706301 27.0100171 28.3667434 7.6975451 7.6468981 7.5027302 7.7237874 7.6789252 7.3896746 7.5678447 7.7634821 7.4038504 7.7857618 7.6678258 7.0964144 7.4422024 7.5131552 7.7300824 7.5747786 7.2929655 7.7462278 7.6017762 7.7147414 7.1785752 7.6044496 7.7308999 7.5128351 5.8921496 5.8894554 5.9099835 5.9605328 5.8948221 5.8648456 6.1080017 6.1836688 6.1305286 6.1232578 6.0991589 6.1159672 6.1309745 6.1741053 5.9046333 5.9961292 6.0641017 6.1442365 5.8679534 5.9087812 6.0766573 6.1246820 5.9389400 6.1231937 6.1812895 6.0596805 6.1182035 6.0865073 5.8832852 5.9100957 5.9884382 5.9235081 6.0872909 5.8909509 5.9775747 6.0033323 6.0271519 6.0529786 5.9850039 5.9104459 5.8858019 5.9876804 6.1319463 5.8980516 5.8744884 5.6498424 5.6057217 5.6156112 5.6699312 5.5921908 6.0528608 6.1723358 6.1064434 5.6473071 5.9212939 5.9574414 5.9188499 5.8592948 5.9093065 5.9037574 5.9040514 5.6478797 6.2020753 5.5526205 5.7044168 5.6678842 5.5789787 6.1666411 6.1499240 6.2056925 5.9683429 6.1568671 5.9693081 6.1635295 6.0353694 6.1934261 6.2044062 6.1874832 5.6090861 6.1611611 6.0065362 5.9591944 6.0617818 6.0038591 0.8513000 0.8769491 0.8665729 0.8719323 0.8855860 0.8684701 0.8428065 0.8726705 0.8848393 0.8526698 0.8634913 0.8785916 0.8608199 0.8863948 0.8579149 0.8816219 0.8759052 0.8734507 0.8765548 0.8654492 0.8580183 0.8630863 0.8824294 0.8813350 0.8786795 0.8787166 0.8533791 0.8608951 0.8691409 0.8644239 0.8806796 0.8569684 0.9009559 0.9055649 0.8705793 0.8867022 0.9068254 0.9046362 0.8703323 0.8878287 0.8435242 0.8593924 0.8761115 0.8703534 0.8902255 0.8944025 0.8572958 0.8790743 0.8859745 0.8863143 0.9142811 0.9004856 0.8899532 0.9152413 0.9065355 0.8965984 0.8815168 0.8838197 0.8782500 0.8631562 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 1.4088273 -2.8149024 0.1716438 -2.0119970 1.3791656 -0.1349520 0.0014720 0.0816771 -0.0651860 0.0128081 0.0708427 0.0432707 0.1378756 0.0109235 -0.0599298 0.0229272 0.0735833 0.1618752 0.2207449 -0.0784555 -0.0063033 0.1321552 0.0900049 0.0212615 0.0844337 0.0265997 0.0916832 0.1117428 -0.0068968 -0.1020514 0.0314185 0.0021929 0.0060133 0.0021610 -0.0123505 0.0021910 0.0073152 -0.0093466 0.0014445 0.0551947 0.0022625 0.0085980 0.0267912 0.0098207 0.0133623 0.0752989 0.0160374 -0.0183363 0.0617502 0.0042709 -0.0009662 -0.0074023 0.0626481 0.0168202 0.0061265 0.0398520 0.0310800 0.0022581 0.0058463 0.0025054 0.0301031 -0.0036515 0.0005406 -0.0066152 0.0384409 0.0114821 0.0066095 0.0174856 0.0127572 0.0032188 0.0008138 0.0069460 0.0334993 0.0054532 0.0081601 0.0025966 -0.0033501 -0.0015291 0.0091927 -0.0000747 -0.0026813 0.0146976 -0.0203735 -0.0190659 0.0583237 -0.0016362 0.0012153 0.0195301 -0.0022030 0.0105539 0.0112164 0.0033888 0.0027660 0.0322375 0.0079358 0.0076120 -0.0070731 0.0038775 -0.0094609 -0.0027646 0.0133204 0.0321690 0.0147429 -0.0028950 -0.0002618 0.0038318 0.0047538 0.0112632 -0.0059383 -0.0037048 0.0005291 0.0244742 0.0071305 0.0349419 0.0046050 0.0001031 0.0012746 0.0024501 0.0041068 0.0019013 -0.0032464 0.0010223 0.0005784 0.0004261 0.0002856 0.0026299 0.0002965 0.0020725 0.0004609 0.0022675 0.0014202 0.0003109 0.0019895 0.0015625 0.0005559 0.0022004 0.0010149 0.0021646 0.0002118 -0.0008253 0.0012069 0.0008867 0.0012530 -0.0003188 0.0014448 -0.0012974 0.0008359 0.0001587 0.0021503 0.0028803 -0.0009543 0.0008212 0.0028243 0.0003935 0.0011863 0.0010589 0.0004310 0.0011571 -0.0004519 0.0014657 0.0010916 0.0029373 0.0009027 0.0004379 -0.0012262 -0.0017629 0.0007815 0.0027052 -0.0010287 0.0024472 0.0028526 0.0008931 0.0024115 0.0033526 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 524.21 TCPU 517.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 540.82 TCPU 533.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 543.23 TCPU 536.24 NUMERICALLY INTEGRATED DENSITY 447.0000001473 447.0000011938 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 548.01 TCPU 541.00 CYC 12 ETOT(AU) -1.282586877009E+04 DETOT -8.28E+00 tst 9.59E-03 PX 3.21E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 551.94 TCPU 544.92 DIIS TEST: 0.22585E+03 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 560.75 TCPU 553.47 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 561.28 TCPU 554.00 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 28.3972193 28.3580488 26.6385163 21.7325574 26.5755684 25.0660005 7.5542222 7.6044675 7.7477179 7.5549857 7.7831319 7.3990134 7.6294905 7.5000389 7.7402415 7.5749344 7.7926287 7.2245151 7.5215312 7.7580674 7.4786531 7.7921674 7.3647026 7.5598250 7.7499403 7.5527202 7.3602560 7.5889156 7.5521076 7.7038597 5.9245106 5.9024793 5.9293547 5.9409624 5.9214870 5.8673160 6.1534437 6.2020785 6.1413848 6.1631409 6.1120847 6.1274254 6.1569524 6.1516845 5.8882803 6.0478993 6.0276068 6.1792290 5.9741209 5.9335590 6.0623173 6.1292014 5.9840754 6.1392714 6.1946042 6.1263569 6.1494278 6.1114809 5.9072721 5.8874036 6.0069848 5.9049809 6.1148436 5.8863267 6.0248744 6.0286734 6.0547104 6.0349238 6.0492383 5.8869513 5.8977634 5.9780839 6.1537525 5.8818399 5.9039588 5.6221591 5.6280608 5.6007025 5.6736183 5.5880519 6.0052880 6.1977762 6.0959273 5.6515861 6.0770389 5.9295531 5.9226694 5.8885951 5.9255917 5.8930892 5.9369542 5.6480597 6.1867407 5.6122321 5.6990577 5.6618041 5.6190685 6.1577338 6.1680911 6.2103248 5.9491999 6.1784078 6.0471094 6.1609537 5.9917312 6.2108358 6.1959578 6.1810644 5.6528513 6.1695581 6.0107453 5.9965979 6.0426021 6.0598817 0.8460179 0.8777995 0.8585135 0.8620351 0.8768566 0.8640116 0.8417039 0.8697373 0.8801772 0.8498583 0.8646049 0.8721481 0.8523458 0.8815923 0.8494800 0.8752754 0.8750625 0.8802808 0.8673370 0.8629353 0.8580269 0.8594361 0.8741442 0.8871569 0.8687558 0.8783248 0.8561878 0.8626526 0.8618008 0.8688424 0.8735602 0.8462279 0.8931989 0.9082021 0.8758071 0.8933520 0.8963072 0.9136335 0.8648948 0.8798300 0.8530244 0.8621355 0.8686699 0.8737149 0.8790000 0.8940495 0.8594156 0.8821895 0.8779484 0.8958970 0.9070167 0.8907020 0.8873541 0.9089660 0.9072808 0.8959502 0.8813455 0.8767887 0.8720256 0.8507791 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 0.1252520 -0.1334474 1.7858608 -1.9131309 1.7826946 -3.1329337 0.0938002 0.0931362 0.0100366 0.1401889 -0.0054995 0.0433794 0.1325184 -0.0844371 0.0232002 -0.0848236 -0.0348237 0.1285912 0.1792346 0.0305492 0.1416465 -0.0133176 0.0900627 -0.1003258 -0.0074202 0.1486278 0.0572467 0.1444566 -0.0985268 -0.0068446 0.0145231 0.0039621 0.0064608 0.0114490 -0.0100160 0.0117317 0.0107919 -0.0056074 0.0097867 0.0238448 -0.0022019 0.0058213 0.0091855 0.0068953 0.0001826 0.0382486 0.0215437 -0.0194672 0.0129483 0.0021092 -0.0133560 -0.0075698 0.0318519 0.0189221 0.0078714 0.0038855 0.0125959 -0.0060185 0.0128574 0.0067259 0.0297012 -0.0060392 -0.0101420 -0.0130790 0.0161049 0.0112690 0.0024431 0.0192484 -0.0080285 0.0077198 0.0049878 0.0014233 0.0064990 0.0126282 0.0049516 -0.0016306 0.0212723 -0.0257864 0.0025347 0.0185133 -0.0055235 0.0100205 -0.0199813 -0.0154562 0.0111851 -0.0086808 0.0066270 0.0065203 -0.0086670 0.0119310 0.0080356 0.0154343 0.0013794 0.0016287 -0.0191478 0.0081490 0.0120165 0.0179361 -0.0033816 -0.0066954 0.0087730 0.0136195 0.0051282 -0.0029685 0.0105199 0.0052359 0.0019822 0.0195351 0.0043313 -0.0078190 -0.0009518 0.0170372 0.0011729 -0.0015787 0.0042182 -0.0000786 0.0006207 0.0018559 0.0028225 0.0016869 -0.0019043 0.0020799 0.0001452 -0.0000704 0.0006579 0.0011304 -0.0002063 0.0011354 0.0003835 0.0023127 0.0015539 0.0023108 0.0006139 0.0011912 0.0004232 0.0013528 0.0004085 0.0021208 0.0005468 -0.0011947 0.0007952 0.0005326 0.0005668 0.0011586 0.0017062 -0.0034579 0.0009814 0.0014641 0.0013436 0.0015144 0.0007681 0.0002257 0.0034091 0.0006722 0.0005418 0.0008376 -0.0001022 0.0011402 -0.0010505 0.0016840 0.0007385 0.0024479 0.0002456 0.0012831 0.0003509 -0.0018623 -0.0007886 0.0011966 -0.0004576 0.0018831 0.0022270 -0.0007244 0.0008836 0.0048814 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 561.49 TCPU 554.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 578.18 TCPU 570.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 580.79 TCPU 573.37 NUMERICALLY INTEGRATED DENSITY 446.9999999403 447.0000007864 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 585.48 TCPU 578.04 CYC 13 ETOT(AU) -1.282556096371E+04 DETOT 3.08E-01 tst 9.78E-03 PX 3.47E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 589.48 TCPU 582.03 DIIS TEST: 0.22145E+03 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 598.79 TCPU 591.20 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 599.50 TCPU 591.90 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.8093709 25.7306413 28.0124119 21.2774557 27.4144928 28.3763126 7.6909923 7.6880482 7.5629884 7.6989075 7.6184654 7.4272192 7.6812838 7.7524499 7.5036990 7.7670476 7.6106971 7.2154381 7.5584904 7.5718519 7.6649251 7.5801515 7.3893397 7.7506648 7.5726873 7.6637750 7.3160792 7.6627476 7.7125749 7.5328498 5.9213210 5.8939555 5.9121747 5.9571912 5.9075441 5.8726069 6.1334514 6.1943471 6.1482412 6.1788972 6.1268121 6.1386620 6.1627283 6.1856193 5.9114227 6.0473981 6.0688408 6.1646298 5.9363890 5.9095516 6.1044281 6.1278975 5.9812168 6.1484321 6.2126621 6.0867367 6.1342303 6.1143483 5.8957424 5.8983587 6.0239445 5.9247820 6.0922370 5.8853750 6.0186232 6.0257168 6.0384071 6.0523701 6.0355335 5.9125596 5.8991244 5.9597167 6.1689110 5.9019528 5.8915029 5.6666122 5.6246305 5.6199772 5.6724806 5.6056459 6.0509730 6.2019479 6.1261718 5.6519481 6.0004382 5.9507091 5.9281809 5.8803485 5.9002109 5.9100758 5.9167980 5.6624219 6.2024464 5.6071032 5.7093151 5.6685209 5.5965792 6.1615899 6.1612457 6.2060081 5.9558720 6.1823742 6.0176312 6.1649279 6.0272422 6.2000688 6.2090667 6.1764303 5.6240751 6.1682685 6.0373758 5.9962962 6.0791401 6.0307482 0.8404628 0.8726710 0.8514011 0.8624511 0.8802082 0.8604407 0.8328140 0.8648959 0.8769540 0.8434888 0.8587439 0.8754425 0.8521159 0.8840871 0.8470574 0.8701903 0.8687073 0.8749610 0.8645679 0.8598767 0.8616571 0.8600861 0.8733374 0.8821045 0.8696108 0.8757428 0.8574173 0.8592079 0.8604948 0.8639792 0.8712574 0.8444969 0.8967145 0.9039941 0.8781073 0.8864960 0.8999443 0.9108488 0.8653864 0.8833369 0.8466623 0.8573961 0.8648953 0.8715987 0.8816866 0.8908269 0.8613333 0.8780151 0.8773266 0.8905586 0.9073554 0.8925750 0.8871786 0.9121393 0.9033528 0.8883369 0.8752702 0.8690779 0.8751771 0.8509311 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.4816434 -2.6271114 0.4495653 -1.6881797 0.9640784 -0.1338260 0.0084522 0.0498350 -0.1425715 0.0291925 0.0971390 0.0511284 0.0243187 0.0103101 -0.1786849 0.0260594 0.1001449 0.1337080 0.1597966 -0.1304787 0.0294048 0.0732329 0.0847086 0.0247482 0.0957739 0.0559612 0.0018814 0.0705750 -0.0052020 -0.1162766 0.0124743 -0.0104146 0.0117934 0.0045163 -0.0123839 0.0028615 0.0053516 -0.0094147 -0.0039520 0.0164718 0.0028419 0.0088453 0.0009728 0.0082655 0.0143292 0.0357179 -0.0003744 -0.0178156 -0.0382359 -0.0012653 -0.0035404 -0.0073776 0.0351259 0.0084957 0.0055713 -0.0493304 0.0166745 0.0014647 0.0012232 0.0050874 0.0095402 -0.0059954 0.0014767 -0.0054837 -0.0023498 0.0097283 0.0053279 0.0160862 -0.0316907 0.0083098 -0.0071906 0.0074613 0.0045537 0.0048087 0.0014719 0.0043933 -0.0087195 0.0009786 0.0045639 0.0029865 -0.0077452 0.0095443 -0.0192872 -0.0146724 -0.0602983 -0.0030870 -0.0022978 0.0015566 0.0012818 0.0111953 -0.0072991 -0.0025129 0.0012471 0.0056994 0.0105775 0.0115744 -0.0157737 0.0016575 -0.0204431 -0.0017602 0.0122713 0.0076030 -0.0180846 -0.0255992 -0.0054912 0.0040617 0.0049371 0.0163529 -0.0031848 -0.0028764 0.0001345 0.0149625 0.0074901 -0.0134371 0.0056191 -0.0005357 0.0011102 0.0029355 0.0018216 -0.0004149 -0.0022340 0.0003927 -0.0017090 0.0014886 0.0005912 0.0009696 0.0001821 0.0007847 0.0010213 0.0018265 -0.0002463 0.0005405 0.0003169 0.0005951 -0.0001004 0.0006958 0.0001186 0.0021268 -0.0000693 -0.0010183 -0.0000656 0.0000265 0.0008780 0.0001445 0.0002890 -0.0012023 0.0011817 0.0002428 0.0022594 0.0022977 -0.0007363 0.0004209 0.0014190 0.0007842 0.0009608 0.0001238 -0.0010740 0.0024892 -0.0006266 0.0003511 0.0011661 0.0022417 0.0007348 0.0005178 -0.0000098 -0.0015705 0.0009213 0.0004964 -0.0011747 0.0024365 -0.0002888 0.0010409 0.0003571 0.0042982 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 599.53 TCPU 591.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 616.10 TCPU 608.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 618.39 TCPU 610.69 NUMERICALLY INTEGRATED DENSITY 446.9999999863 447.0000005039 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 623.05 TCPU 615.34 CYC 14 ETOT(AU) -1.282475705440E+04 DETOT 8.04E-01 tst 1.03E-02 PX 3.48E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 627.14 TCPU 619.41 DIIS TEST: 0.23783E+03 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 645.94 TCPU 638.09 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 646.41 TCPU 638.55 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.8389960 25.7238269 28.0222403 21.2837501 27.3980616 28.3747479 7.6879657 7.6860853 7.5605223 7.6983986 7.6195215 7.4255925 7.6831705 7.7557337 7.4996546 7.7707008 7.6142744 7.2197529 7.5538573 7.5687840 7.6627168 7.5813407 7.3900275 7.7513345 7.5742037 7.6638643 7.3153757 7.6626955 7.7172564 7.5292016 5.9191276 5.8934957 5.9052619 5.9514978 5.9050313 5.8712460 6.1362583 6.1970769 6.1508818 6.1812826 6.1251342 6.1390977 6.1642404 6.1872498 5.9057898 6.0500491 6.0745446 6.1708937 5.9435783 5.9028631 6.1086478 6.1299696 5.9823532 6.1510596 6.2127125 6.0882701 6.1337624 6.1165432 5.8981718 5.8979184 6.0259537 5.9214920 6.0991365 5.8894739 6.0260111 6.0259209 6.0422996 6.0553162 6.0381808 5.9090375 5.8925575 5.9606563 6.1726953 5.9001422 5.8923826 5.6684407 5.6267010 5.6217158 5.6732222 5.6064057 6.0569137 6.2030808 6.1305252 5.6546757 6.0005089 5.9452161 5.9270389 5.8733778 5.8969925 5.9106631 5.9169463 5.6635670 6.2040708 5.6058061 5.7101966 5.6686292 5.5976422 6.1641769 6.1635677 6.2074300 5.9561086 6.1830055 6.0179185 6.1641150 6.0295674 6.2024126 6.2092585 6.1800098 5.6276676 6.1726521 6.0396241 6.0012375 6.0807436 6.0397005 0.8392762 0.8697221 0.8506946 0.8617927 0.8790365 0.8561692 0.8310921 0.8630863 0.8750658 0.8415169 0.8563085 0.8738476 0.8507521 0.8832426 0.8461760 0.8684853 0.8661133 0.8705591 0.8618732 0.8571092 0.8581372 0.8575357 0.8726077 0.8799344 0.8677968 0.8715814 0.8560879 0.8580215 0.8596728 0.8625487 0.8693307 0.8425935 0.8959362 0.9019072 0.8757299 0.8857300 0.9002290 0.9094101 0.8634371 0.8804043 0.8431646 0.8548344 0.8615859 0.8683544 0.8792056 0.8885426 0.8592152 0.8760828 0.8765920 0.8887334 0.9080342 0.8928325 0.8851190 0.9121648 0.9031869 0.8882678 0.8750197 0.8656824 0.8730789 0.8493005 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.4593147 -2.6293401 0.4409586 -1.6888717 0.9786809 -0.1344926 0.0055304 0.0533429 -0.1423995 0.0269560 0.0987003 0.0529877 0.0214033 0.0106182 -0.1793239 0.0237871 0.1003259 0.1361613 0.1600771 -0.1285664 0.0287025 0.0751325 0.0856301 0.0222433 0.0980777 0.0546074 0.0033177 0.0704727 -0.0070555 -0.1156680 0.0119252 -0.0114477 0.0104477 0.0034585 -0.0097865 0.0019949 0.0043599 -0.0103935 -0.0014245 0.0182341 0.0046416 0.0081168 0.0010279 0.0088948 0.0139969 0.0349874 -0.0001912 -0.0172345 -0.0358611 -0.0038255 -0.0020712 -0.0038235 0.0357863 0.0090415 0.0060477 -0.0515989 0.0197866 -0.0011157 0.0008244 0.0065884 0.0065354 -0.0066902 0.0011920 -0.0061150 -0.0023522 0.0125656 0.0034918 0.0167884 -0.0317935 0.0086241 -0.0055529 0.0093734 0.0055403 0.0056921 0.0013797 0.0046373 -0.0082402 -0.0007642 0.0050636 0.0050498 -0.0089282 0.0109976 -0.0170931 -0.0138724 -0.0591063 -0.0015849 0.0018719 0.0044183 0.0014201 0.0104047 -0.0073155 -0.0013241 0.0028445 0.0090949 0.0126527 0.0130813 -0.0153828 0.0023197 -0.0167118 -0.0024827 0.0079753 0.0080463 -0.0193468 -0.0269455 -0.0078379 0.0018778 0.0038521 0.0146791 -0.0031156 -0.0003983 0.0021447 0.0164837 0.0106549 -0.0106840 0.0048072 -0.0006576 -0.0002626 0.0022163 0.0003548 -0.0017117 -0.0026099 0.0000841 -0.0010743 0.0003242 0.0001488 -0.0005378 0.0005927 0.0004852 0.0003825 0.0014915 0.0003008 0.0015942 0.0000127 0.0005169 0.0005838 0.0002484 -0.0002586 0.0011754 0.0002824 0.0004213 0.0001715 0.0008092 0.0002501 -0.0001778 0.0001089 -0.0015819 -0.0002014 -0.0001485 0.0015109 0.0021476 -0.0005294 0.0011716 0.0001934 0.0002976 0.0008868 -0.0004211 -0.0006906 0.0031561 -0.0006863 0.0001611 0.0002372 0.0008702 0.0003614 0.0005721 -0.0011414 -0.0022959 0.0012145 -0.0001229 -0.0012672 0.0018733 -0.0019918 0.0021368 0.0009134 0.0034892 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 646.42 TCPU 638.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 663.13 TCPU 655.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 665.58 TCPU 657.63 NUMERICALLY INTEGRATED DENSITY 446.9999999353 447.0000004437 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 670.26 TCPU 662.30 CYC 15 ETOT(AU) -1.282472562578E+04 DETOT 3.14E-02 tst 2.63E-06 PX 6.50E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 674.43 TCPU 666.46 DIIS TEST: 0.23866E+03 AT SCF CYCLE 15 - DIIS ACTIVE - HISTORY: 15 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 683.97 TCPU 675.76 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 684.43 TCPU 676.22 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.7945370 25.6955863 28.0467057 21.2010970 27.4315727 28.3734850 7.6879505 7.6899469 7.5582265 7.7006847 7.6208374 7.4258574 7.6821563 7.7575147 7.4976492 7.7741071 7.6149014 7.2327454 7.5670459 7.5688122 7.6655453 7.5826533 7.3888355 7.7531444 7.5740203 7.6660395 7.3120357 7.6633600 7.7204556 7.5277686 5.9221798 5.8945031 5.9055388 5.9523726 5.9051108 5.8713578 6.1359892 6.1978153 6.1511656 6.1812164 6.1251373 6.1401754 6.1647054 6.1889032 5.9072403 6.0539439 6.0750442 6.1701862 5.9445301 5.9029100 6.1091732 6.1313157 5.9875887 6.1511212 6.2128423 6.0913747 6.1393000 6.1166881 5.8977625 5.8981397 6.0259265 5.9226698 6.0991090 5.8893681 6.0270799 6.0258698 6.0405442 6.0562173 6.0377491 5.9097957 5.8930182 5.9614573 6.1731946 5.9006180 5.8920190 5.6700876 5.6272482 5.6222477 5.6738048 5.6078427 6.0572157 6.2038682 6.1305531 5.6543774 6.0015567 5.9457775 5.9282248 5.8751029 5.8977894 5.9110106 5.9184664 5.6642894 6.2041948 5.6066908 5.7083993 5.6683231 5.5983070 6.1636301 6.1648360 6.2085260 5.9576384 6.1839803 6.0173420 6.1651491 6.0290271 6.2034652 6.2099271 6.1815480 5.6267916 6.1724785 6.0385044 6.0004951 6.0806373 6.0400161 0.8390751 0.8699150 0.8503662 0.8614632 0.8789435 0.8565653 0.8305364 0.8633827 0.8755211 0.8413122 0.8562679 0.8737553 0.8506862 0.8828974 0.8460763 0.8680972 0.8662914 0.8707237 0.8625692 0.8576063 0.8582452 0.8575808 0.8730088 0.8800792 0.8682493 0.8717932 0.8559937 0.8577642 0.8594239 0.8625507 0.8699790 0.8424822 0.8963206 0.9020040 0.8756743 0.8860129 0.9008068 0.9094334 0.8637553 0.8809872 0.8428563 0.8545446 0.8622445 0.8688984 0.8796095 0.8889399 0.8589882 0.8759087 0.8769938 0.8890033 0.9088128 0.8929691 0.8851389 0.9118666 0.9035294 0.8881366 0.8755135 0.8653112 0.8725376 0.8493846 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.4985677 -2.6527163 0.4191334 -1.6304766 0.9468659 -0.1347645 0.0054558 0.0513091 -0.1407135 0.0262205 0.0980872 0.0526208 0.0221800 0.0107497 -0.1782045 0.0240642 0.0998473 0.1307644 0.1504306 -0.1273315 0.0259316 0.0758845 0.0846160 0.0225726 0.0980080 0.0512590 0.0035656 0.0684239 -0.0064300 -0.1142045 0.0110486 -0.0111150 0.0105714 0.0032671 -0.0097915 0.0020052 0.0046480 -0.0102468 -0.0015662 0.0171583 0.0047895 0.0082247 0.0008265 0.0090491 0.0140173 0.0322107 -0.0008571 -0.0172142 -0.0348472 -0.0037798 -0.0019250 -0.0036822 0.0327227 0.0086849 0.0062959 -0.0501926 0.0179049 -0.0011741 0.0008391 0.0064471 0.0056569 -0.0065849 0.0012567 -0.0059625 -0.0014094 0.0123598 0.0035426 0.0161707 -0.0306595 0.0086139 -0.0056025 0.0093546 0.0059616 0.0056434 0.0016749 0.0044483 -0.0088037 -0.0005953 0.0049825 0.0048435 -0.0085900 0.0108787 -0.0169576 -0.0139741 -0.0578697 -0.0016223 0.0018956 0.0039286 0.0014247 0.0104548 -0.0066031 -0.0015487 0.0029484 0.0084800 0.0129016 0.0129334 -0.0148906 0.0025459 -0.0160584 -0.0024981 0.0079411 0.0082815 -0.0182471 -0.0259871 -0.0075365 0.0016288 0.0039513 0.0143364 -0.0029282 -0.0002965 0.0021288 0.0161104 0.0106674 -0.0095628 0.0048377 -0.0006481 -0.0002722 0.0022299 0.0002541 -0.0016079 -0.0026162 0.0001269 -0.0009571 0.0003372 0.0001718 -0.0005545 0.0006117 0.0004250 0.0004002 0.0015297 0.0003280 0.0016176 0.0000683 0.0005456 0.0005132 0.0002447 -0.0002377 0.0011988 0.0003023 0.0004408 0.0001821 0.0008245 0.0002492 -0.0001641 0.0001450 -0.0015280 -0.0001874 -0.0001526 0.0014214 0.0021673 -0.0005411 0.0011801 0.0002164 0.0002996 0.0008919 -0.0004033 -0.0006493 0.0031601 -0.0006961 0.0001731 0.0002225 0.0008821 0.0003484 0.0005957 -0.0011081 -0.0022731 0.0012590 -0.0001357 -0.0012599 0.0018772 -0.0019235 0.0021797 0.0007696 0.0034937 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 684.45 TCPU 676.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 701.07 TCPU 692.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 703.35 TCPU 695.00 NUMERICALLY INTEGRATED DENSITY 446.9999999215 447.0000003838 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 708.00 TCPU 699.63 CYC 16 ETOT(AU) -1.282433437971E+04 DETOT 3.91E-01 tst 1.00E-05 PX 1.30E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 712.25 TCPU 703.87 DIIS TEST: 0.24405E+03 AT SCF CYCLE 16 - DIIS ACTIVE - HISTORY: 16 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 720.04 TCPU 711.52 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 720.51 TCPU 711.98 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.8586556 25.6549837 28.0852343 21.1332250 27.3962487 28.3580398 7.6889143 7.6864654 7.5581508 7.7030101 7.6227483 7.4266105 7.6775484 7.7559375 7.4989033 7.7732225 7.6182692 7.2476675 7.5679103 7.5662109 7.6721362 7.5861030 7.3877163 7.7504873 7.5755177 7.6708279 7.3113238 7.6596207 7.7196800 7.5273880 5.9242218 5.8949632 5.9057577 5.9526014 5.9047358 5.8709120 6.1354499 6.1989859 6.1506146 6.1802620 6.1246767 6.1399285 6.1656006 6.1890196 5.9072161 6.0574307 6.0748590 6.1698167 5.9495601 5.9034837 6.1079624 6.1325087 5.9913695 6.1500184 6.2121521 6.0972360 6.1434955 6.1165435 5.8963864 5.8987634 6.0250357 5.9228804 6.1004633 5.8892737 6.0266453 6.0256658 6.0397983 6.0563461 6.0379867 5.9096183 5.8926583 5.9620519 6.1734527 5.9005412 5.8908471 5.6702570 5.6260476 5.6233120 5.6743913 5.6082919 6.0579001 6.2038645 6.1305921 5.6544918 6.0061172 5.9457586 5.9282656 5.8760923 5.8991575 5.9109211 5.9196666 5.6640107 6.2032682 5.6062550 5.7078480 5.6677024 5.5988273 6.1646847 6.1656649 6.2094337 5.9578040 6.1831584 6.0154219 6.1674413 6.0301419 6.2043636 6.2092434 6.1823143 5.6260905 6.1728203 6.0373097 5.9994142 6.0795262 6.0429342 0.8391456 0.8700982 0.8506432 0.8612632 0.8782640 0.8567614 0.8306685 0.8636225 0.8756146 0.8415205 0.8565348 0.8731345 0.8507524 0.8820180 0.8463136 0.8682226 0.8664630 0.8710244 0.8631769 0.8579964 0.8581170 0.8576129 0.8732746 0.8802340 0.8685486 0.8719988 0.8559622 0.8579767 0.8595165 0.8627884 0.8700520 0.8425477 0.8964717 0.9021265 0.8755106 0.8866584 0.9010284 0.9094635 0.8637954 0.8811066 0.8428547 0.8545768 0.8628253 0.8691800 0.8798457 0.8891190 0.8589954 0.8761788 0.8772650 0.8892513 0.9091147 0.8930903 0.8852071 0.9107549 0.9037746 0.8884577 0.8755195 0.8655731 0.8713674 0.8496600 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.4454101 -2.6877380 0.3847410 -1.5801091 0.9841196 -0.1401989 0.0034943 0.0545228 -0.1380818 0.0254902 0.0985953 0.0534337 0.0262950 0.0104861 -0.1734775 0.0248058 0.1007945 0.1260490 0.1547875 -0.1239608 0.0226856 0.0785226 0.0850638 0.0219114 0.0979442 0.0471959 0.0068956 0.0712102 -0.0070409 -0.1143513 0.0108602 -0.0107894 0.0102548 0.0030343 -0.0098797 0.0017747 0.0045906 -0.0103069 -0.0015346 0.0164005 0.0046838 0.0080719 0.0014686 0.0089169 0.0140184 0.0302526 -0.0006189 -0.0173739 -0.0303060 -0.0035799 -0.0020612 -0.0039278 0.0304340 0.0089452 0.0060113 -0.0461784 0.0160333 -0.0012385 0.0013874 0.0062673 0.0061658 -0.0067178 0.0010714 -0.0058623 0.0010869 0.0124781 0.0037237 0.0164532 -0.0290294 0.0084381 -0.0054071 0.0094057 0.0061911 0.0056902 0.0020181 0.0043314 -0.0081735 -0.0000939 0.0050172 0.0044018 -0.0079412 0.0110172 -0.0173663 -0.0136652 -0.0529109 -0.0016048 0.0016685 0.0038831 0.0013954 0.0101977 -0.0054776 -0.0014685 0.0029180 0.0082705 0.0126203 0.0128861 -0.0144301 0.0028418 -0.0152971 -0.0023773 0.0081157 0.0100275 -0.0163923 -0.0247883 -0.0070698 0.0016672 0.0038941 0.0143710 -0.0036947 -0.0002020 0.0022782 0.0165742 0.0108668 -0.0082886 0.0047757 -0.0006378 -0.0002871 0.0022601 0.0001928 -0.0014816 -0.0026067 0.0000998 -0.0008732 0.0003520 0.0001456 -0.0005906 0.0005767 0.0003435 0.0003721 0.0015226 0.0003559 0.0016322 0.0000745 0.0005228 0.0005578 0.0002413 -0.0002348 0.0011988 0.0003274 0.0004382 0.0001896 0.0008332 0.0002638 -0.0001713 0.0001461 -0.0014923 -0.0001802 -0.0001752 0.0015049 0.0021599 -0.0005221 0.0011185 0.0002749 0.0003143 0.0008996 -0.0003875 -0.0005933 0.0031872 -0.0006724 0.0001700 0.0002121 0.0008887 0.0003606 0.0005645 -0.0010545 -0.0022645 0.0012554 -0.0000814 -0.0012884 0.0019226 -0.0017640 0.0021359 0.0006959 0.0034572 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 720.52 TCPU 712.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 737.50 TCPU 728.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 739.78 TCPU 731.16 NUMERICALLY INTEGRATED DENSITY 446.9999999233 447.0000003569 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 744.46 TCPU 735.82 CYC 17 ETOT(AU) -1.282410070092E+04 DETOT 2.34E-01 tst 1.51E-05 PX 1.38E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 749.09 TCPU 740.44 DIIS TEST: 0.24834E+03 AT SCF CYCLE 17 - DIIS ACTIVE - HISTORY: 17 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 759.84 TCPU 751.04 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 760.36 TCPU 751.56 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.8009458 25.6864426 28.0527744 21.1600563 27.4815142 28.3607429 7.6864242 7.6920932 7.5553228 7.6997540 7.6224616 7.4250868 7.6824723 7.7552727 7.4937446 7.7729767 7.6175104 7.2422627 7.5784342 7.5678551 7.6667229 7.5833125 7.3850831 7.7502587 7.5739386 7.6662257 7.3059495 7.6662123 7.7199871 7.5276453 5.9238220 5.8944681 5.9050429 5.9524336 5.9048592 5.8702866 6.1359739 6.1991457 6.1503619 6.1802613 6.1246718 6.1399664 6.1644606 6.1894971 5.9075580 6.0561819 6.0746151 6.1697757 5.9434161 5.9029486 6.1082209 6.1324466 5.9897365 6.1503487 6.2123050 6.0922528 6.1422757 6.1164724 5.8969434 5.8982504 6.0250623 5.9230504 6.1001119 5.8890560 6.0273022 6.0255760 6.0395617 6.0551901 6.0366037 5.9093822 5.8928970 5.9617993 6.1727916 5.9000729 5.8909298 5.6702909 5.6274365 5.6228889 5.6738016 5.6067550 6.0573611 6.2038677 6.1302854 5.6539245 5.9999095 5.9454410 5.9284481 5.8756567 5.8987326 5.9107237 5.9185227 5.6641604 6.2034932 5.6059175 5.7069805 5.6675123 5.5984786 6.1641379 6.1658887 6.2092944 5.9581114 6.1839730 6.0161065 6.1662285 6.0292390 6.2040694 6.2093964 6.1810154 5.6262236 6.1727611 6.0380502 5.9986754 6.0797129 6.0406044 0.8389509 0.8700173 0.8504057 0.8611405 0.8784217 0.8568987 0.8304422 0.8635374 0.8757197 0.8412322 0.8563711 0.8732637 0.8506106 0.8821680 0.8461945 0.8680790 0.8663628 0.8709206 0.8630620 0.8579774 0.8583604 0.8575425 0.8731660 0.8802150 0.8684888 0.8719095 0.8559578 0.8580010 0.8594091 0.8627865 0.8701833 0.8421861 0.8963278 0.9019897 0.8756524 0.8866514 0.9010151 0.9095645 0.8638636 0.8810856 0.8427359 0.8546282 0.8628018 0.8691271 0.8797959 0.8890287 0.8589135 0.8761986 0.8770492 0.8893690 0.9092169 0.8929252 0.8850296 0.9110342 0.9036353 0.8882410 0.8756447 0.8653945 0.8717115 0.8494415 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.4984886 -2.6590606 0.4172412 -1.5972244 0.9012799 -0.1390268 0.0061644 0.0496007 -0.1386530 0.0285668 0.0982671 0.0538415 0.0214223 0.0108814 -0.1772383 0.0246652 0.1011830 0.1278646 0.1444920 -0.1258138 0.0268251 0.0789388 0.0864401 0.0228378 0.0994976 0.0515115 0.0056089 0.0648816 -0.0068268 -0.1145403 0.0105658 -0.0107935 0.0106845 0.0031935 -0.0098276 0.0022802 0.0046142 -0.0102698 -0.0015108 0.0166923 0.0048267 0.0083980 0.0014586 0.0090390 0.0142432 0.0311395 -0.0004564 -0.0170066 -0.0336371 -0.0035524 -0.0018190 -0.0037654 0.0313960 0.0088301 0.0064340 -0.0495934 0.0168487 -0.0009687 0.0008734 0.0064950 0.0061102 -0.0065843 0.0014206 -0.0059247 0.0000328 0.0125291 0.0034773 0.0177990 -0.0294021 0.0086280 -0.0056494 0.0092176 0.0066603 0.0058045 0.0019169 0.0047549 -0.0089370 -0.0000677 0.0051549 0.0057432 -0.0079137 0.0110712 -0.0166923 -0.0133915 -0.0570356 -0.0014983 0.0016010 0.0036179 0.0014325 0.0106085 -0.0061066 -0.0016550 0.0028044 0.0077600 0.0132172 0.0129757 -0.0143606 0.0028063 -0.0155047 -0.0023387 0.0078851 0.0092211 -0.0169844 -0.0253066 -0.0069181 0.0018046 0.0038405 0.0157870 -0.0029967 -0.0001698 0.0019876 0.0171538 0.0107741 -0.0081596 0.0047906 -0.0006595 -0.0002794 0.0022597 0.0002175 -0.0015979 -0.0026307 0.0000874 -0.0009071 0.0003465 0.0001650 -0.0005764 0.0005943 0.0004727 0.0003777 0.0015156 0.0003455 0.0015824 0.0000954 0.0005026 0.0004947 0.0002918 -0.0002304 0.0011871 0.0003351 0.0004563 0.0002165 0.0008287 0.0002609 -0.0002125 0.0001522 -0.0015288 -0.0001628 -0.0001416 0.0014461 0.0022033 -0.0005807 0.0011589 0.0002659 0.0002712 0.0008760 -0.0003869 -0.0006541 0.0031629 -0.0006475 0.0001368 0.0002503 0.0008810 0.0003622 0.0006042 -0.0010459 -0.0022822 0.0012891 -0.0000802 -0.0012875 0.0018981 -0.0018789 0.0021742 0.0007995 0.0034855 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 760.38 TCPU 751.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 776.75 TCPU 767.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 779.13 TCPU 770.21 NUMERICALLY INTEGRATED DENSITY 446.9999999227 447.0000003956 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 783.80 TCPU 774.87 CYC 18 ETOT(AU) -1.282412049805E+04 DETOT -1.98E-02 tst 7.34E-06 PX 1.51E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 788.32 TCPU 779.38 DIIS TEST: 0.24908E+03 AT SCF CYCLE 18 - DIIS ACTIVE - HISTORY: 18 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 798.50 TCPU 789.19 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 799.23 TCPU 789.92 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.7435785 25.6707159 28.0699026 21.0135222 27.5832692 28.3632651 7.6850731 7.6987573 7.5546294 7.7004539 7.6228046 7.4267368 7.6933373 7.7563437 7.4977361 7.7739605 7.6151400 7.2535495 7.5926754 7.5695259 7.6696556 7.5818877 7.3892754 7.7496322 7.5719202 7.6709598 7.3119129 7.6772154 7.7205738 7.5274354 5.9258834 5.8945661 5.9046971 5.9526464 5.9047834 5.8704092 6.1355398 6.1984380 6.1505821 6.1803755 6.1245262 6.1398187 6.1652450 6.1888319 5.9076788 6.0577536 6.0740645 6.1683539 5.9476483 5.9030107 6.1080666 6.1323726 5.9918800 6.1505072 6.2114234 6.0946867 6.1435383 6.1162730 5.8975355 5.8981795 6.0257787 5.9229891 6.0988804 5.8888755 6.0285296 6.0255679 6.0393032 6.0552133 6.0359339 5.9095920 5.8938340 5.9621387 6.1721273 5.9002677 5.8912397 5.6704074 5.6281578 5.6225620 5.6742299 5.6082080 6.0571615 6.2039998 6.1293818 5.6538415 6.0037920 5.9458409 5.9292925 5.8767741 5.8983262 5.9106238 5.9191775 5.6645633 6.2037466 5.6085091 5.7050542 5.6676029 5.5981859 6.1636972 6.1657938 6.2090720 5.9588340 6.1847162 6.0162132 6.1657873 6.0287013 6.2042093 6.2093301 6.1811873 5.6254109 6.1726108 6.0381453 5.9992832 6.0797208 6.0389986 0.8391486 0.8701827 0.8506532 0.8612402 0.8783691 0.8568235 0.8306913 0.8637361 0.8756204 0.8414897 0.8565535 0.8730832 0.8507755 0.8819387 0.8463477 0.8681636 0.8665450 0.8714332 0.8631564 0.8581122 0.8584641 0.8575998 0.8733044 0.8805229 0.8685055 0.8719633 0.8559369 0.8580787 0.8594741 0.8631439 0.8701362 0.8424266 0.8962929 0.9020302 0.8757825 0.8868027 0.9011314 0.9096218 0.8637867 0.8812019 0.8429649 0.8546026 0.8631253 0.8695275 0.8797583 0.8891512 0.8589846 0.8762727 0.8772134 0.8897062 0.9090668 0.8929581 0.8851864 0.9106239 0.9038309 0.8884255 0.8755949 0.8655058 0.8713391 0.8497097 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.5548540 -2.6730056 0.4011681 -1.4793483 0.7998351 -0.1379561 0.0080325 0.0437392 -0.1356142 0.0287737 0.0976588 0.0547750 0.0114607 0.0103193 -0.1760936 0.0250663 0.1026099 0.1248541 0.1324241 -0.1272393 0.0235919 0.0811683 0.0861202 0.0244660 0.1017099 0.0466622 0.0062162 0.0536517 -0.0068553 -0.1143889 0.0096671 -0.0104397 0.0109118 0.0028595 -0.0097996 0.0025361 0.0045844 -0.0103002 -0.0017354 0.0161020 0.0051024 0.0087977 0.0012765 0.0089854 0.0142667 0.0299786 -0.0010505 -0.0165981 -0.0327164 -0.0034093 -0.0013121 -0.0038071 0.0301430 0.0084433 0.0068481 -0.0483187 0.0158873 -0.0005370 0.0001915 0.0063393 0.0053209 -0.0066169 0.0020988 -0.0057149 -0.0011666 0.0124714 0.0033319 0.0173511 -0.0281298 0.0085569 -0.0063059 0.0088053 0.0075066 0.0056877 0.0021491 0.0045521 -0.0102466 0.0002390 0.0052977 0.0048857 -0.0084675 0.0106137 -0.0162087 -0.0135820 -0.0556527 -0.0014310 0.0013031 0.0031128 0.0015210 0.0109654 -0.0056437 -0.0023191 0.0023147 0.0063458 0.0141226 0.0126947 -0.0141000 0.0025837 -0.0157184 -0.0023519 0.0075361 0.0082779 -0.0177280 -0.0246065 -0.0074944 0.0017301 0.0039880 0.0158066 -0.0024706 -0.0003174 0.0014163 0.0166924 0.0107632 -0.0067233 0.0048258 -0.0006475 -0.0002855 0.0022700 0.0001212 -0.0014425 -0.0026357 0.0001295 -0.0008337 0.0003488 0.0001711 -0.0005615 0.0006195 0.0003527 0.0003889 0.0015186 0.0003292 0.0016138 0.0001800 0.0005928 0.0004022 0.0002703 -0.0002283 0.0012283 0.0003931 0.0004540 0.0001738 0.0008015 0.0002635 -0.0002107 0.0001750 -0.0015265 -0.0001462 -0.0001485 0.0012681 0.0021828 -0.0007166 0.0011243 0.0003250 0.0003298 0.0008303 -0.0004036 -0.0006532 0.0032240 -0.0005944 0.0002016 0.0002126 0.0008663 0.0003865 0.0006344 -0.0009505 -0.0022877 0.0013122 -0.0000551 -0.0012531 0.0018786 -0.0017646 0.0021880 0.0006382 0.0035199 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 799.25 TCPU 789.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 815.67 TCPU 806.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 817.96 TCPU 808.55 NUMERICALLY INTEGRATED DENSITY 446.9999999228 447.0000004010 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 822.64 TCPU 813.21 CYC 19 ETOT(AU) -1.282335994726E+04 DETOT 7.61E-01 tst 1.74E-05 PX 1.86E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 827.37 TCPU 817.93 DIIS TEST: 0.26609E+03 AT SCF CYCLE 19 - DIIS ACTIVE - HISTORY: 19 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 838.18 TCPU 828.39 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 838.65 TCPU 828.86 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.6134231 25.6425637 28.2271350 20.5752865 27.7954289 28.3690127 7.6873570 7.7090176 7.5522709 7.7131923 7.6189220 7.4253924 7.7151097 7.7583743 7.5035018 7.7722606 7.6097044 7.2569941 7.6179407 7.5748020 7.6937646 7.5768896 7.4002068 7.7471537 7.5704761 7.7077480 7.3189487 7.7097846 7.7208538 7.5277005 5.9269563 5.8937177 5.9047872 5.9541910 5.9051413 5.8721231 6.1358962 6.1976462 6.1510776 6.1813991 6.1246644 6.1391385 6.1662729 6.1882229 5.9073587 6.0586195 6.0742979 6.1671816 5.9532928 5.9030169 6.1078096 6.1322182 5.9912170 6.1507848 6.2110144 6.0967515 6.1418411 6.1161146 5.8994499 5.8999261 6.0270527 5.9227731 6.0971925 5.8880176 6.0323856 6.0257681 6.0388265 6.0621779 6.0349363 5.9106426 5.8955250 5.9618911 6.1706706 5.9008511 5.8918648 5.6713143 5.6304160 5.6199046 5.6761118 5.6147631 6.0567186 6.2044542 6.1299723 5.6538716 6.0089941 5.9456797 5.9312202 5.8771247 5.8974813 5.9113025 5.9191690 5.6662214 6.2029936 5.6111625 5.7020210 5.6666275 5.5969311 6.1629054 6.1657299 6.2079942 5.9592215 6.1876190 6.0187435 6.1640837 6.0287490 6.2034038 6.2081742 6.1870743 5.6243754 6.1725457 6.0378817 6.0037204 6.0798120 6.0354204 0.8390283 0.8700312 0.8506745 0.8611396 0.8788795 0.8566446 0.8307165 0.8637223 0.8754369 0.8416367 0.8564269 0.8732000 0.8506989 0.8821665 0.8461563 0.8680735 0.8666150 0.8721054 0.8629805 0.8577183 0.8586936 0.8575723 0.8732566 0.8806870 0.8684391 0.8719343 0.8558905 0.8581104 0.8593831 0.8632813 0.8699671 0.8424994 0.8963452 0.9018901 0.8761139 0.8866675 0.9012155 0.9100186 0.8637411 0.8812076 0.8431945 0.8546969 0.8632540 0.8697506 0.8796757 0.8889655 0.8589952 0.8763043 0.8772080 0.8898162 0.9084421 0.8926919 0.8851852 0.9107506 0.9037364 0.8884249 0.8753099 0.8654884 0.8715341 0.8497803 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.6845359 -2.6994786 0.2452148 -1.0618954 0.5892178 -0.1354896 0.0069758 0.0342964 -0.1307102 0.0167426 0.1004872 0.0586084 -0.0065655 0.0086462 -0.1720056 0.0270538 0.1060651 0.1250118 0.1065819 -0.1312750 -0.0006077 0.0851272 0.0804931 0.0277676 0.1027363 0.0103793 0.0109958 0.0218382 -0.0067664 -0.1139201 0.0088185 -0.0089546 0.0108277 0.0011037 -0.0098106 0.0017305 0.0046008 -0.0103108 -0.0023245 0.0153720 0.0056237 0.0093581 0.0016727 0.0089777 0.0144922 0.0289015 -0.0021692 -0.0161146 -0.0294769 -0.0032265 -0.0002149 -0.0038210 0.0306184 0.0080680 0.0067686 -0.0456221 0.0163991 0.0003864 -0.0012928 0.0045579 0.0044235 -0.0065521 0.0034807 -0.0044912 -0.0041934 0.0126844 0.0043173 0.0100012 -0.0261270 0.0074127 -0.0073132 0.0085802 0.0088302 0.0054023 0.0025385 0.0032958 -0.0130811 0.0022709 0.0029932 -0.0007418 -0.0090036 0.0095976 -0.0163607 -0.0138408 -0.0518009 -0.0011449 -0.0003910 0.0031720 0.0017383 0.0108580 -0.0047368 -0.0042245 0.0030486 0.0054830 0.0160269 0.0138533 -0.0136545 0.0023380 -0.0160537 -0.0020644 0.0069704 0.0050231 -0.0194114 -0.0233545 -0.0079223 0.0019252 0.0048261 0.0091381 -0.0008306 -0.0004183 0.0021334 0.0134071 0.0110372 -0.0041813 0.0048393 -0.0006481 -0.0002551 0.0023028 -0.0000208 -0.0013193 -0.0026146 0.0001358 -0.0007236 0.0003675 0.0001780 -0.0005745 0.0006133 0.0003773 0.0004083 0.0015342 0.0001684 0.0013668 0.0002085 0.0007054 0.0002382 0.0003327 -0.0003339 0.0012269 0.0004019 0.0003183 0.0001971 0.0008329 0.0002590 -0.0003348 0.0001611 -0.0015131 -0.0001284 -0.0001974 0.0009293 0.0022449 -0.0010135 0.0008136 0.0003250 0.0001912 0.0007713 -0.0003170 -0.0009143 0.0030614 -0.0005858 0.0001691 0.0002253 0.0008932 0.0003652 0.0006558 -0.0006715 -0.0022551 0.0014032 0.0000225 -0.0013181 0.0018723 -0.0015807 0.0022174 0.0006088 0.0034634 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 838.66 TCPU 828.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 855.07 TCPU 845.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 857.36 TCPU 847.47 NUMERICALLY INTEGRATED DENSITY 446.9999999267 447.0000003968 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 862.05 TCPU 852.14 CYC 20 ETOT(AU) -1.282076079381E+04 DETOT 2.60E+00 tst 3.44E-05 PX 8.00E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 866.80 TCPU 856.88 DIIS TEST: 0.31153E+03 AT SCF CYCLE 20 - DIIS ACTIVE - HISTORY: 20 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 877.12 TCPU 866.82 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 877.59 TCPU 867.29 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.1766266 25.6526062 28.3164199 20.5738380 27.9767988 28.3553860 7.6862281 7.7144369 7.5354382 7.7258643 7.6157359 7.4244500 7.7253730 7.7574130 7.4938876 7.7719381 7.6090447 7.2946985 7.6677079 7.5781118 7.7070729 7.5691025 7.4010597 7.7424532 7.5663227 7.7280910 7.3093986 7.7183361 7.7236575 7.5258011 5.9331905 5.8941875 5.9027673 5.9560123 5.9036882 5.8706864 6.1356022 6.2019465 6.1511248 6.1832067 6.1237097 6.1392392 6.1672757 6.1921132 5.9087028 6.0678039 6.0756036 6.1666312 5.9523184 5.9015562 6.1061803 6.1349409 6.0039725 6.1509805 6.2132462 6.1008555 6.1545284 6.1150852 5.8976459 5.8999379 6.0263916 5.9239690 6.0956699 5.8859098 6.0369449 6.0243263 6.0337912 6.0685547 6.0285720 5.9097726 5.8935208 5.9602662 6.1691725 5.8984757 5.8877978 5.6723134 5.6331435 5.6233016 5.6771366 5.6137836 6.0578531 6.2066036 6.1303887 5.6504838 6.0060246 5.9440088 5.9314936 5.8824236 5.8988543 5.9102288 5.9204981 5.6677066 6.2037100 5.6118636 5.6973442 5.6586566 5.5995772 6.1652092 6.1701323 6.2114964 5.9591769 6.1944432 6.0193266 6.1668523 6.0272656 6.2058418 6.2100652 6.1955101 5.6197591 6.1731891 6.0365809 6.0038491 6.0768884 6.0322283 0.8382935 0.8706740 0.8504222 0.8605074 0.8762515 0.8575915 0.8299836 0.8642408 0.8761190 0.8408557 0.8571079 0.8713055 0.8505057 0.8796457 0.8465511 0.8679191 0.8670359 0.8717612 0.8642775 0.8591820 0.8594588 0.8580144 0.8740353 0.8806391 0.8695481 0.8726691 0.8565885 0.8585935 0.8592397 0.8640001 0.8706590 0.8415659 0.8968658 0.9021202 0.8776706 0.8883047 0.9023927 0.9098263 0.8640644 0.8823247 0.8429944 0.8546052 0.8644539 0.8707288 0.8802514 0.8898562 0.8595704 0.8768947 0.8775976 0.8903200 0.9098164 0.8930564 0.8851760 0.9079724 0.9041728 0.8883289 0.8757115 0.8647392 0.8688282 0.8497276 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.1003359 -2.6895518 0.1682960 -1.0856889 0.4081084 -0.1396163 0.0097540 0.0288425 -0.1223338 0.0068733 0.1016069 0.0585583 -0.0221842 0.0085499 -0.1730812 0.0281353 0.1093261 0.1055405 0.0655529 -0.1367508 -0.0108822 0.0928242 0.0740099 0.0341769 0.1053998 -0.0069775 0.0099346 0.0098607 -0.0062698 -0.1131865 0.0060922 -0.0094038 0.0119626 -0.0006868 -0.0098556 -0.0002610 0.0050026 -0.0100268 -0.0029339 0.0123630 0.0068645 0.0106508 0.0001849 0.0093437 0.0149438 0.0210046 -0.0028977 -0.0151379 -0.0304412 -0.0028719 0.0013881 -0.0037555 0.0209966 0.0063456 0.0077216 -0.0444010 0.0103316 0.0015972 -0.0026932 0.0034582 0.0027733 -0.0066216 0.0055200 -0.0045639 -0.0069148 0.0128495 0.0052798 0.0050224 -0.0229430 0.0067488 -0.0079929 0.0088707 0.0121310 0.0050438 0.0032941 0.0030036 -0.0163354 0.0025308 0.0058216 -0.0008990 -0.0085664 0.0085657 -0.0157353 -0.0135701 -0.0522078 -0.0010452 -0.0017724 0.0019036 0.0023020 0.0114230 -0.0048170 -0.0065568 0.0037366 0.0017716 0.0209291 0.0180976 -0.0134799 0.0027562 -0.0166305 -0.0019769 0.0066765 0.0022253 -0.0209676 -0.0215786 -0.0069846 0.0019601 0.0060673 0.0044960 0.0030616 -0.0006658 0.0023773 0.0104918 0.0111388 0.0006389 0.0049194 -0.0006729 -0.0003117 0.0023702 -0.0003760 -0.0013871 -0.0027020 0.0000429 -0.0008676 0.0002553 0.0001929 -0.0007194 0.0006398 0.0002476 0.0004017 0.0015542 0.0002195 0.0011567 0.0003510 0.0005299 0.0002361 0.0004193 -0.0003488 0.0011614 0.0005107 0.0001585 0.0002540 0.0008862 0.0002933 -0.0004155 0.0001366 -0.0015617 0.0000166 -0.0002091 0.0008497 0.0023189 -0.0010386 0.0006830 0.0004492 0.0000900 0.0009600 -0.0001762 -0.0009317 0.0028772 -0.0004986 0.0002050 0.0003419 0.0009584 0.0004153 0.0005805 -0.0007055 -0.0020951 0.0016475 -0.0000518 -0.0012733 0.0019781 -0.0016521 0.0022740 0.0002138 0.0034671 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 877.60 TCPU 867.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 894.14 TCPU 883.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 896.43 TCPU 886.01 NUMERICALLY INTEGRATED DENSITY 446.9999999424 447.0000002900 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 901.09 TCPU 890.64 CYC 21 ETOT(AU) -1.282015075697E+04 DETOT 6.10E-01 tst 4.76E-04 PX 1.04E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 906.16 TCPU 895.70 DIIS TEST: 0.31797E+03 AT SCF CYCLE 21 - DIIS ACTIVE - HISTORY: 21 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 914.30 TCPU 903.70 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 914.77 TCPU 904.16 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.1262195 25.6803519 28.3151537 20.5808296 28.0004645 28.3576715 7.6868727 7.7169959 7.5339790 7.7254069 7.6163788 7.4237459 7.7278031 7.7574769 7.4921192 7.7719404 7.6092054 7.2929782 7.6692143 7.5783454 7.7064972 7.5677192 7.4002230 7.7435068 7.5668511 7.7280898 7.3077625 7.7195227 7.7237575 7.5259656 5.9328395 5.8941879 5.9026788 5.9562095 5.9038606 5.8706290 6.1357391 6.2017300 6.1510822 6.1832962 6.1239729 6.1396874 6.1666615 6.1920355 5.9089904 6.0671899 6.0756018 6.1667699 5.9497422 5.9011374 6.1068213 6.1347789 6.0036831 6.1510040 6.2137292 6.0986713 6.1540780 6.1154592 5.8979030 5.8998516 6.0265992 5.9241259 6.0956112 5.8858789 6.0368916 6.0243113 6.0340798 6.0685919 6.0278666 5.9097368 5.8937664 5.9603238 6.1691519 5.8984178 5.8880702 5.6724020 5.6337648 5.6233815 5.6764904 5.6139152 6.0576065 6.2064784 6.1306433 5.6501858 6.0034630 5.9440148 5.9318175 5.8820323 5.8986458 5.9105637 5.9202507 5.6680074 6.2044260 5.6116403 5.6971996 5.6585059 5.5995302 6.1648813 6.1698172 6.2115365 5.9597804 6.1945178 6.0194893 6.1659531 6.0269463 6.2056759 6.2105936 6.1955255 5.6202093 6.1731990 6.0374873 6.0035477 6.0770625 6.0308787 0.8383249 0.8705960 0.8503719 0.8605839 0.8763804 0.8574074 0.8300439 0.8641063 0.8760546 0.8408547 0.8569677 0.8713420 0.8505777 0.8796923 0.8464929 0.8679662 0.8669196 0.8716595 0.8642430 0.8590777 0.8594930 0.8579503 0.8739877 0.8806310 0.8695327 0.8726228 0.8565992 0.8585670 0.8592589 0.8638491 0.8706093 0.8415311 0.8968948 0.9020397 0.8775662 0.8881778 0.9023066 0.9099192 0.8641469 0.8822527 0.8427644 0.8545310 0.8643124 0.8706499 0.8803275 0.8898289 0.8595336 0.8768743 0.8775549 0.8903185 0.9097039 0.8930356 0.8851308 0.9080864 0.9040118 0.8881169 0.8755965 0.8647015 0.8689716 0.8497920 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.1419771 -2.6656597 0.1689708 -1.0910035 0.3859030 -0.1385278 0.0094749 0.0266093 -0.1259179 0.0072035 0.0994805 0.0585344 -0.0245301 0.0083571 -0.1756939 0.0280503 0.1079123 0.1065268 0.0643274 -0.1377345 -0.0107647 0.0893460 0.0743189 0.0340860 0.1041669 -0.0069116 0.0085999 0.0087108 -0.0060961 -0.1134249 0.0059337 -0.0094347 0.0120107 -0.0008526 -0.0098076 -0.0002723 0.0049455 -0.0102049 -0.0029171 0.0126116 0.0068383 0.0106543 -0.0002735 0.0092762 0.0149154 0.0213198 -0.0028183 -0.0153065 -0.0327200 -0.0029705 0.0011427 -0.0037718 0.0214584 0.0063061 0.0077139 -0.0463758 0.0104583 0.0013766 -0.0027768 0.0034096 0.0028455 -0.0065291 0.0052020 -0.0045394 -0.0072887 0.0129253 0.0050130 0.0053926 -0.0250998 0.0068114 -0.0081237 0.0086924 0.0112356 0.0051203 0.0032757 0.0030296 -0.0164219 0.0026031 0.0068794 -0.0007668 -0.0088517 0.0085752 -0.0159761 -0.0134545 -0.0548695 -0.0011110 -0.0017794 0.0014987 0.0024094 0.0114222 -0.0051080 -0.0066292 0.0034489 0.0015212 0.0211951 0.0183449 -0.0133471 0.0025748 -0.0168366 -0.0018908 0.0065679 0.0020157 -0.0213483 -0.0228488 -0.0071720 0.0019493 0.0057507 0.0047254 0.0039615 -0.0007869 0.0019899 0.0106379 0.0112862 -0.0014709 0.0050122 -0.0006990 -0.0002670 0.0023813 -0.0003048 -0.0015463 -0.0026008 -0.0000662 -0.0009092 0.0003786 0.0001362 -0.0007183 0.0006662 0.0002860 0.0004021 0.0015784 0.0001282 0.0010899 0.0002601 0.0004929 0.0000947 0.0003319 -0.0003826 0.0012100 0.0003929 0.0001102 0.0002305 0.0008659 0.0002939 -0.0004969 0.0001071 -0.0014790 -0.0000312 -0.0002464 0.0007812 0.0022839 -0.0011401 0.0006925 0.0003037 -0.0000079 0.0008101 -0.0002256 -0.0010180 0.0027888 -0.0005193 0.0001563 0.0002517 0.0009278 0.0003905 0.0005565 -0.0008027 -0.0020938 0.0015908 -0.0000119 -0.0013824 0.0018881 -0.0018002 0.0023058 0.0002796 0.0034828 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 914.78 TCPU 904.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 931.21 TCPU 920.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 933.49 TCPU 922.75 NUMERICALLY INTEGRATED DENSITY 446.9999999391 447.0000002846 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 938.12 TCPU 927.37 CYC 22 ETOT(AU) -1.282009586595E+04 DETOT 5.49E-02 tst 1.66E-05 PX 9.85E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 943.01 TCPU 932.24 DIIS TEST: 0.31931E+03 AT SCF CYCLE 22 - DIIS ACTIVE - HISTORY: 22 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 951.51 TCPU 940.51 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 951.98 TCPU 940.98 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.2701206 25.8275260 28.3122978 21.1389520 28.1613289 28.3566995 7.6841284 7.7336048 7.5302534 7.7268448 7.6109826 7.4275103 7.7349451 7.7568470 7.4733692 7.7755301 7.6040761 7.2963454 7.7023187 7.5847441 7.7069573 7.5609401 7.3964924 7.7443418 7.5625632 7.7303936 7.2918587 7.7279349 7.7250309 7.5262852 5.9350256 5.8944926 5.8997860 5.9574307 5.9044124 5.8703723 6.1364516 6.2019429 6.1501968 6.1860390 6.1240928 6.1406474 6.1616351 6.1932002 5.9106730 6.0707014 6.0766567 6.1672609 5.9269643 5.8977740 6.1079727 6.1349838 6.0071108 6.1518380 6.2153994 6.0836324 6.1560582 6.1158853 5.8983940 5.8997946 6.0274938 5.9245099 6.0951365 5.8869182 6.0411067 6.0249409 6.0326747 6.0705089 6.0250880 5.9099571 5.8930044 5.9589690 6.1700891 5.8970829 5.8876364 5.6728840 5.6365709 5.6263199 5.6777570 5.6126734 6.0558630 6.2060250 6.1311703 5.6488310 5.9810573 5.9442855 5.9324432 5.8859786 5.8972568 5.9106257 5.9175115 5.6697938 6.2052962 5.6124505 5.6957942 5.6562689 5.6000172 6.1639173 6.1708610 6.2127602 5.9622441 6.1978839 6.0225634 6.1639468 6.0239896 6.2055459 6.2125193 6.1977694 5.6204808 6.1720379 6.0386420 6.0022799 6.0776337 6.0281405 0.8376880 0.8707344 0.8499288 0.8604384 0.8764690 0.8584588 0.8296808 0.8642313 0.8769879 0.8403586 0.8569617 0.8713142 0.8504251 0.8794433 0.8464252 0.8677019 0.8670277 0.8711673 0.8644275 0.8596459 0.8599003 0.8580719 0.8740952 0.8805735 0.8701171 0.8729000 0.8566502 0.8585094 0.8591590 0.8639907 0.8717215 0.8407984 0.8969985 0.9021491 0.8779322 0.8882618 0.9025438 0.9100268 0.8649759 0.8827721 0.8418460 0.8546257 0.8643229 0.8708332 0.8807754 0.8901406 0.8591869 0.8769255 0.8776661 0.8903239 0.9110369 0.8928238 0.8846171 0.9085968 0.9041045 0.8877074 0.8766717 0.8642372 0.8690651 0.8495759 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.9535426 -2.5397329 0.1733828 -1.6220447 0.2264149 -0.1383491 0.0142842 0.0126799 -0.1405577 0.0052690 0.1001411 0.0512398 -0.0321752 0.0085604 -0.1894819 0.0243750 0.1105702 0.0969541 0.0300832 -0.1470521 -0.0131058 0.0822449 0.0714103 0.0373467 0.1067194 -0.0084072 -0.0009615 -0.0000277 -0.0050747 -0.1141808 0.0029307 -0.0120080 0.0150319 -0.0017176 -0.0095118 -0.0017818 0.0050169 -0.0101688 -0.0031282 0.0100674 0.0071312 0.0107631 -0.0018854 0.0095058 0.0149514 0.0173820 -0.0036304 -0.0153730 -0.0463740 -0.0013550 0.0012069 -0.0034508 0.0186862 0.0049519 0.0080596 -0.0574091 0.0098078 0.0011837 -0.0035498 0.0031331 0.0010560 -0.0064403 0.0052318 -0.0060072 -0.0126977 0.0119067 0.0042482 0.0041904 -0.0331119 0.0066256 -0.0083867 0.0102786 0.0075088 0.0051381 0.0028853 0.0032382 -0.0180408 -0.0002321 0.0066327 -0.0011126 -0.0096916 0.0087480 -0.0156165 -0.0127770 -0.0703795 -0.0016197 -0.0024923 -0.0026084 0.0040955 0.0122220 -0.0082970 -0.0082228 0.0036444 -0.0010811 0.0241314 0.0202964 -0.0138745 0.0023189 -0.0184369 -0.0027559 0.0055033 -0.0010858 -0.0247878 -0.0272639 -0.0075766 0.0015698 0.0052051 0.0034490 0.0069962 -0.0009183 0.0018189 0.0101925 0.0104385 -0.0097170 0.0051790 -0.0007617 -0.0002540 0.0023809 -0.0006320 -0.0020823 -0.0025090 -0.0001513 -0.0012392 0.0003891 0.0001116 -0.0007490 0.0007397 0.0002855 0.0003859 0.0015132 0.0001298 0.0010591 0.0003538 0.0003063 -0.0000967 0.0002405 -0.0005032 0.0012072 0.0002537 0.0000386 0.0002613 0.0008328 0.0003229 -0.0006103 0.0000221 -0.0014461 -0.0000073 -0.0002663 0.0004712 0.0022001 -0.0011751 0.0006270 0.0000152 -0.0000955 0.0009581 -0.0004059 -0.0010686 0.0026250 -0.0006647 0.0000863 0.0003152 0.0009505 0.0003556 0.0005007 -0.0010854 -0.0018038 0.0018963 -0.0005792 -0.0014530 0.0020288 -0.0023229 0.0024159 0.0000636 0.0035693 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 952.00 TCPU 941.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 968.69 TCPU 957.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 970.97 TCPU 959.83 NUMERICALLY INTEGRATED DENSITY 446.9999999492 447.0000002921 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 975.65 TCPU 964.48 CYC 23 ETOT(AU) -1.282135832664E+04 DETOT -1.26E+00 tst 1.84E-04 PX 1.13E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 982.34 TCPU 971.16 DIIS TEST: 0.27570E+03 AT SCF CYCLE 23 - DIIS ACTIVE - HISTORY: 23 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 992.90 TCPU 981.31 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 993.38 TCPU 981.78 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.9272890 25.9005094 28.3604428 21.0488250 28.2744025 28.3553225 7.6942939 7.7451919 7.5240260 7.7339214 7.6052351 7.4287155 7.7553898 7.7536614 7.4788325 7.7754805 7.6037196 7.3206486 7.7258064 7.5875823 7.7088348 7.5530776 7.3985401 7.7485066 7.5634510 7.7382736 7.2964029 7.7403027 7.7276497 7.5296374 5.9395617 5.8937531 5.8991377 5.9577359 5.9049622 5.8687860 6.1389985 6.2047848 6.1487014 6.1862641 6.1261024 6.1432210 6.1646472 6.1959006 5.9123396 6.0761900 6.0764121 6.1687210 5.9355177 5.8971909 6.1108355 6.1371991 6.0112491 6.1510676 6.2196938 6.0911931 6.1606206 6.1184005 5.8969719 5.8987369 6.0282569 5.9256167 6.0981882 5.8857296 6.0453462 6.0244448 6.0308078 6.0725313 6.0214520 5.9082016 5.8935043 5.9579182 6.1680677 5.8953271 5.8877034 5.6731579 5.6371562 5.6275538 5.6763382 5.6113467 6.0514266 6.2077948 6.1351664 5.6466091 5.9905967 5.9440903 5.9330805 5.8881778 5.8983903 5.9121547 5.9178029 5.6693929 6.2066942 5.6111522 5.6948352 5.6527743 5.6016570 6.1630316 6.1734726 6.2146462 5.9636084 6.1996331 6.0244734 6.1664410 6.0188437 6.2070966 6.2138367 6.1998325 5.6233751 6.1713750 6.0420315 6.0031681 6.0770201 6.0220445 0.8367453 0.8710808 0.8489014 0.8600373 0.8756358 0.8590314 0.8286376 0.8643007 0.8775849 0.8391808 0.8570512 0.8707151 0.8501467 0.8780842 0.8463395 0.8673538 0.8668872 0.8713033 0.8641461 0.8607117 0.8608166 0.8582276 0.8741607 0.8809668 0.8704216 0.8733687 0.8570748 0.8585235 0.8589723 0.8647951 0.8721717 0.8392856 0.8971556 0.9021243 0.8785491 0.8888042 0.9027635 0.9108671 0.8654275 0.8840078 0.8412859 0.8544931 0.8646935 0.8715793 0.8808556 0.8909022 0.8594205 0.8771488 0.8773539 0.8912273 0.9119862 0.8929594 0.8847790 0.9069868 0.9037405 0.8871162 0.8771508 0.8632854 0.8678279 0.8496055 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1596420 -2.4737397 0.1386751 -1.5641325 0.1305055 -0.1402456 0.0074769 0.0061510 -0.1554484 0.0002986 0.0845296 0.0504376 -0.0419548 0.0055378 -0.1838387 0.0232593 0.0983242 0.0837601 0.0178820 -0.1433494 -0.0190602 0.0582269 0.0682692 0.0345270 0.0982444 -0.0156079 0.0034448 -0.0114392 -0.0027459 -0.1114013 0.0013895 -0.0119859 0.0147650 -0.0023873 -0.0093029 -0.0019770 0.0057442 -0.0096572 -0.0039186 0.0081733 0.0069463 0.0097767 -0.0012736 0.0103978 0.0144123 0.0127774 -0.0053458 -0.0164701 -0.0407269 -0.0004948 -0.0002252 -0.0028243 0.0135882 0.0038972 0.0077501 -0.0512362 0.0062079 -0.0000036 -0.0040486 0.0031334 -0.0011342 -0.0059530 0.0033360 -0.0060958 -0.0099822 0.0115045 0.0019642 0.0024728 -0.0417535 0.0063322 -0.0090235 0.0095682 -0.0004521 0.0050075 0.0022752 0.0029176 -0.0181496 -0.0000284 0.0096360 -0.0006806 -0.0145305 0.0080588 -0.0168936 -0.0124666 -0.0628723 -0.0015820 -0.0029683 -0.0033290 0.0046687 0.0111313 -0.0072731 -0.0088217 0.0018259 -0.0009556 0.0239176 0.0217452 -0.0121453 0.0006591 -0.0161446 -0.0026412 0.0046148 -0.0001360 -0.0215728 -0.0290122 -0.0118699 0.0013065 0.0036626 0.0024334 0.0099098 -0.0028532 -0.0005883 0.0088381 0.0101318 -0.0225633 0.0051123 -0.0007280 -0.0002764 0.0023851 -0.0007371 -0.0019217 -0.0026035 -0.0001899 -0.0009190 0.0003600 0.0001599 -0.0008255 0.0006144 0.0002354 0.0003287 0.0015501 0.0001747 0.0010675 0.0003210 0.0002838 -0.0001096 0.0001871 -0.0004412 0.0012080 0.0003020 -0.0000204 0.0002665 0.0008079 0.0003491 -0.0006138 0.0001554 -0.0015290 0.0000890 -0.0002372 0.0005082 0.0021919 -0.0012900 0.0006017 -0.0000685 -0.0000623 0.0010727 -0.0004109 -0.0010962 0.0024234 -0.0007449 0.0001811 0.0002793 0.0008763 0.0003519 0.0005180 -0.0009496 -0.0015816 0.0019438 -0.0006494 -0.0014037 0.0019051 -0.0021090 0.0024538 -0.0000390 0.0035368 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 993.39 TCPU 981.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1010.26 TCPU 998.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1012.55 TCPU 1000.82 NUMERICALLY INTEGRATED DENSITY 446.9999999610 447.0000001867 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1017.30 TCPU 1005.55 CYC 24 ETOT(AU) -1.282018881749E+04 DETOT 1.17E+00 tst 9.23E-04 PX 5.63E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1022.92 TCPU 1011.16 DIIS TEST: 0.28095E+03 AT SCF CYCLE 24 - DIIS ACTIVE - HISTORY: 24 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1034.46 TCPU 1022.40 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1034.93 TCPU 1022.87 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.8484434 25.9405425 28.3626424 21.0203085 28.2806174 28.3523169 7.6957629 7.7466519 7.5216295 7.7349987 7.5988668 7.4291093 7.7590411 7.7516577 7.4896698 7.7749628 7.6005033 7.3264901 7.7294475 7.5894740 7.7069442 7.5466409 7.4002704 7.7484662 7.5635690 7.7382111 7.3059096 7.7411419 7.7294479 7.5319745 5.9403409 5.8944117 5.8980047 5.9579353 5.9048582 5.8691592 6.1395267 6.2050136 6.1482928 6.1861548 6.1261651 6.1440479 6.1671523 6.1956971 5.9124686 6.0772496 6.0755031 6.1691786 5.9460436 5.8972796 6.1111090 6.1375636 6.0128594 6.1509083 6.2197388 6.1005163 6.1614675 6.1186308 5.8972946 5.8990266 6.0281682 5.9257851 6.0987881 5.8862223 6.0465651 6.0241878 6.0301438 6.0722625 6.0194542 5.9084177 5.8939226 5.9573615 6.1646279 5.8958960 5.8882929 5.6734774 5.6377083 5.6279298 5.6754794 5.6112590 6.0484621 6.2082961 6.1354231 5.6464075 6.0029456 5.9444000 5.9336633 5.8879063 5.8973099 5.9126754 5.9198954 5.6695877 6.2065530 5.6112657 5.6941737 5.6520960 5.6032043 6.1622483 6.1745653 6.2147252 5.9642550 6.2001042 6.0257582 6.1676120 6.0159796 6.2073648 6.2136584 6.2000931 5.6235801 6.1703942 6.0418939 6.0029423 6.0767769 6.0168144 0.8365916 0.8711575 0.8489413 0.8601190 0.8755405 0.8596097 0.8287873 0.8644165 0.8779670 0.8393322 0.8570639 0.8706435 0.8501727 0.8778906 0.8464225 0.8673712 0.8669492 0.8716124 0.8641326 0.8610312 0.8611341 0.8583014 0.8741641 0.8811063 0.8706043 0.8734788 0.8571161 0.8584770 0.8589952 0.8648938 0.8723974 0.8394664 0.8970861 0.9021198 0.8784128 0.8888415 0.9027218 0.9110692 0.8656747 0.8844048 0.8413314 0.8543577 0.8649882 0.8719375 0.8809025 0.8910595 0.8595518 0.8772223 0.8774029 0.8914539 0.9121105 0.8928011 0.8846815 0.9069265 0.9037096 0.8870726 0.8777009 0.8631194 0.8674344 0.8497266 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1306949 -2.4350432 0.1362765 -1.5449393 0.1261636 -0.1442852 0.0062773 0.0043680 -0.1604956 -0.0002764 0.0752288 0.0499449 -0.0399250 0.0039011 -0.1747614 0.0222992 0.0905137 0.0812101 0.0168023 -0.1411747 -0.0206383 0.0469498 0.0674008 0.0323327 0.0938737 -0.0157145 0.0098349 -0.0116197 -0.0013314 -0.1098469 0.0010710 -0.0115579 0.0143962 -0.0023460 -0.0091830 -0.0020074 0.0058868 -0.0092925 -0.0036768 0.0077555 0.0066919 0.0093709 0.0003941 0.0105645 0.0141495 0.0119058 -0.0053797 -0.0167898 -0.0312683 -0.0003064 -0.0006178 -0.0023764 0.0125121 0.0039895 0.0075725 -0.0424839 0.0053257 -0.0004603 -0.0040651 0.0030666 -0.0009612 -0.0056170 0.0026477 -0.0061188 -0.0084597 0.0113359 0.0013357 0.0024713 -0.0441445 0.0061581 -0.0088070 0.0091083 -0.0048070 0.0047181 0.0016933 0.0028226 -0.0173052 0.0000444 0.0095899 -0.0004482 -0.0167288 0.0080482 -0.0170425 -0.0123299 -0.0513937 -0.0018360 -0.0030987 -0.0032953 0.0043137 0.0107256 -0.0057764 -0.0087773 0.0015138 -0.0012385 0.0233345 0.0219074 -0.0105667 0.0001134 -0.0148571 -0.0026104 0.0040502 0.0005029 -0.0194217 -0.0283640 -0.0135544 0.0012408 0.0035408 0.0022767 0.0098824 -0.0038639 -0.0010898 0.0088848 0.0100489 -0.0283645 0.0053377 -0.0008566 -0.0002266 0.0023436 -0.0007507 -0.0017773 -0.0024562 -0.0002077 -0.0008539 0.0003846 0.0000176 -0.0008508 0.0007136 0.0003741 0.0004428 0.0015501 0.0001333 0.0009278 0.0001691 0.0000964 -0.0002806 0.0000970 -0.0004808 0.0011066 0.0002445 -0.0000129 0.0001130 0.0007217 0.0003228 -0.0007680 0.0000912 -0.0014136 -0.0000171 -0.0002623 0.0004478 0.0021472 -0.0013413 0.0005691 -0.0002056 -0.0001455 0.0012019 -0.0004878 -0.0011079 0.0022972 -0.0009706 0.0000503 0.0002211 0.0009065 0.0004014 0.0004145 -0.0010044 -0.0016767 0.0020137 -0.0006255 -0.0014693 0.0019729 -0.0020073 0.0025518 0.0000448 0.0035361 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1034.95 TCPU 1022.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1051.38 TCPU 1039.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1053.66 TCPU 1041.50 NUMERICALLY INTEGRATED DENSITY 446.9999999637 447.0000001443 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1058.39 TCPU 1046.21 CYC 25 ETOT(AU) -1.281994456729E+04 DETOT 2.44E-01 tst 1.59E-05 PX 1.25E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1064.31 TCPU 1052.11 DIIS TEST: 0.28338E+03 AT SCF CYCLE 25 - DIIS ACTIVE - HISTORY: 25 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1079.14 TCPU 1066.51 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1079.60 TCPU 1066.98 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.8505084 25.9389839 28.3625536 21.0209230 28.2805073 28.3526696 7.6959050 7.7467563 7.5220104 7.7350856 7.5991837 7.4293638 7.7593299 7.7518826 7.4893216 7.7749823 7.6006951 7.3261298 7.7293252 7.5895815 7.7072068 7.5471713 7.4004369 7.7484719 7.5636506 7.7382453 7.3057515 7.7414098 7.7293031 7.5320982 5.9404857 5.8941170 5.8978573 5.9581575 5.9047058 5.8690405 6.1395973 6.2051512 6.1481798 6.1861967 6.1261553 6.1440239 6.1669563 6.1961081 5.9124283 6.0771747 6.0752726 6.1692204 5.9456457 5.8971325 6.1111412 6.1378118 6.0128211 6.1506585 6.2199724 6.1000324 6.1615510 6.1186151 5.8973985 5.8990960 6.0279159 5.9256253 6.0989096 5.8860227 6.0463793 6.0240643 6.0299160 6.0720508 6.0193634 5.9083276 5.8937732 5.9573145 6.1647022 5.8958920 5.8881768 5.6732632 5.6372976 5.6276263 5.6754042 5.6111349 6.0483323 6.2082003 6.1355023 5.6464027 6.0024251 5.9444240 5.9335761 5.8878359 5.8972943 5.9126620 5.9198144 5.6693254 6.2064239 5.6115623 5.6941220 5.6519434 5.6030004 6.1620751 6.1744170 6.2147632 5.9641791 6.2001066 6.0253492 6.1675453 6.0156559 6.2073146 6.2137904 6.2001099 5.6233354 6.1705265 6.0416472 6.0027494 6.0763765 6.0169811 0.8364559 0.8713099 0.8488020 0.8601017 0.8755958 0.8597337 0.8286682 0.8646526 0.8779873 0.8391831 0.8571268 0.8707904 0.8500480 0.8777746 0.8463332 0.8673635 0.8672153 0.8718422 0.8641856 0.8612133 0.8613638 0.8586284 0.8742025 0.8810903 0.8706843 0.8734305 0.8571572 0.8585364 0.8590185 0.8651467 0.8724297 0.8391988 0.8970818 0.9021249 0.8784451 0.8889124 0.9028211 0.9110861 0.8658859 0.8845654 0.8414403 0.8544887 0.8651414 0.8721471 0.8809358 0.8911774 0.8596292 0.8772166 0.8774672 0.8915955 0.9121043 0.8929231 0.8847103 0.9069681 0.9037512 0.8871217 0.8778534 0.8629741 0.8673315 0.8497528 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1320227 -2.4363764 0.1362674 -1.5451869 0.1261868 -0.1441179 0.0063200 0.0044215 -0.1602614 -0.0002049 0.0754804 0.0499517 -0.0398852 0.0040603 -0.1750463 0.0223029 0.0907486 0.0811610 0.0167804 -0.1411313 -0.0205446 0.0472890 0.0675179 0.0323578 0.0939678 -0.0156734 0.0096373 -0.0115406 -0.0013530 -0.1098120 0.0011104 -0.0115961 0.0144435 -0.0023094 -0.0092151 -0.0020782 0.0059337 -0.0093172 -0.0038046 0.0078161 0.0067155 0.0094168 0.0002257 0.0106502 0.0141402 0.0119104 -0.0054820 -0.0167957 -0.0316734 -0.0003002 -0.0005824 -0.0023435 0.0125421 0.0039535 0.0076314 -0.0428247 0.0053536 -0.0003988 -0.0040377 0.0030727 -0.0010204 -0.0056527 0.0026686 -0.0061053 -0.0084644 0.0113388 0.0012420 0.0023453 -0.0440880 0.0062140 -0.0089025 0.0091010 -0.0047714 0.0047019 0.0016826 0.0027218 -0.0175064 -0.0000209 0.0095694 -0.0005554 -0.0167941 0.0080186 -0.0171094 -0.0123811 -0.0517704 -0.0017853 -0.0030813 -0.0033745 0.0044124 0.0108611 -0.0058821 -0.0089068 0.0015440 -0.0010843 0.0233261 0.0217988 -0.0106959 0.0000626 -0.0149718 -0.0026400 0.0041001 0.0004601 -0.0195347 -0.0283562 -0.0136748 0.0012188 0.0034506 0.0022234 0.0098184 -0.0038080 -0.0011272 0.0087595 0.0100072 -0.0282352 0.0052847 -0.0007808 -0.0002613 0.0023198 -0.0007609 -0.0017429 -0.0025126 -0.0001667 -0.0008038 0.0003598 0.0000622 -0.0008355 0.0006744 0.0003337 0.0004247 0.0015247 0.0001937 0.0010121 0.0001957 0.0002010 -0.0002032 0.0001735 -0.0004384 0.0011390 0.0003005 0.0000252 0.0001825 0.0007431 0.0003025 -0.0006609 0.0001379 -0.0014446 0.0000355 -0.0002351 0.0004921 0.0021794 -0.0012670 0.0006133 -0.0001590 -0.0000963 0.0012387 -0.0004678 -0.0010716 0.0023951 -0.0009248 0.0001163 0.0002285 0.0009071 0.0004141 0.0004753 -0.0009704 -0.0016512 0.0020012 -0.0006731 -0.0014388 0.0019661 -0.0019709 0.0025125 0.0000043 0.0035243 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1079.62 TCPU 1066.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1096.03 TCPU 1083.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1098.34 TCPU 1085.58 NUMERICALLY INTEGRATED DENSITY 446.9999999645 447.0000001452 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1104.28 TCPU 1091.50 CYC 26 ETOT(AU) -1.281994499314E+04 DETOT -4.26E-04 tst 1.99E-08 PX 3.67E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1109.88 TCPU 1097.08 DIIS TEST: 0.28337E+03 AT SCF CYCLE 26 - DIIS ACTIVE - HISTORY: 26 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1120.10 TCPU 1106.94 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1120.56 TCPU 1107.41 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.8777220 25.9215009 28.3635703 21.0062079 28.2806885 28.3537324 7.6947963 7.7467131 7.5249638 7.7349226 7.6048905 7.4299442 7.7584147 7.7530435 7.4793421 7.7764709 7.6056576 7.3291707 7.7312981 7.5883323 7.7075443 7.5555880 7.4015305 7.7494729 7.5659860 7.7382623 7.2982856 7.7409359 7.7298005 7.5312385 5.9407269 5.8940152 5.8979715 5.9581279 5.9045517 5.8692044 6.1393729 6.2053107 6.1481451 6.1860949 6.1256656 6.1439324 6.1655389 6.1963940 5.9128228 6.0778488 6.0749045 6.1697411 5.9359565 5.8974155 6.1108785 6.1378643 6.0133026 6.1507520 6.2200667 6.0926090 6.1626631 6.1182391 5.8971360 5.8989025 6.0273319 5.9255067 6.0995273 5.8861906 6.0461067 6.0238931 6.0298793 6.0722556 6.0219297 5.9084502 5.8937948 5.9582396 6.1677130 5.8956677 5.8885827 5.6735634 5.6368007 5.6283765 5.6758459 5.6110724 6.0501400 6.2084881 6.1351963 5.6453666 5.9916901 5.9447100 5.9337172 5.8876704 5.8978993 5.9124894 5.9189269 5.6692184 6.2062877 5.6110808 5.6937915 5.6513901 5.6034514 6.1627120 6.1740174 6.2154222 5.9647272 6.2002968 6.0241948 6.1677167 6.0161837 6.2079408 6.2138670 6.2006110 5.6233595 6.1716527 6.0415186 6.0029437 6.0764860 6.0225013 0.8365110 0.8715392 0.8487489 0.8600162 0.8755756 0.8600098 0.8285257 0.8648450 0.8783509 0.8390862 0.8572725 0.8707757 0.8499855 0.8777561 0.8463741 0.8672665 0.8671942 0.8717405 0.8641282 0.8613617 0.8611689 0.8585544 0.8742471 0.8811271 0.8704779 0.8735030 0.8570127 0.8584521 0.8589049 0.8652942 0.8728789 0.8391543 0.8966974 0.9021197 0.8783598 0.8889435 0.9028562 0.9111121 0.8656533 0.8845987 0.8411592 0.8542820 0.8652440 0.8723300 0.8807400 0.8912733 0.8594304 0.8770784 0.8774669 0.8916830 0.9124959 0.8930592 0.8847007 0.9069449 0.9039547 0.8873608 0.8782203 0.8628760 0.8672640 0.8496813 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1566139 -2.4530838 0.1358918 -1.5387099 0.1256842 -0.1420400 0.0065895 0.0048743 -0.1566284 -0.0004176 0.0795692 0.0496817 -0.0408588 0.0051241 -0.1832733 0.0229104 0.0941114 0.0796450 0.0159257 -0.1420435 -0.0196085 0.0536192 0.0668268 0.0333551 0.0954957 -0.0157299 0.0032038 -0.0115778 -0.0018186 -0.1103863 0.0009926 -0.0119589 0.0146051 -0.0023026 -0.0092666 -0.0021774 0.0058103 -0.0094633 -0.0038138 0.0075944 0.0067324 0.0094625 -0.0017012 0.0105099 0.0143086 0.0115048 -0.0055018 -0.0167306 -0.0403177 -0.0003735 -0.0004804 -0.0025101 0.0120241 0.0039690 0.0076205 -0.0495148 0.0049955 -0.0002432 -0.0040732 0.0030685 -0.0010506 -0.0057815 0.0028938 -0.0061122 -0.0090281 0.0113021 0.0014514 0.0021640 -0.0412553 0.0062820 -0.0089486 0.0093908 -0.0018963 0.0046600 0.0019555 0.0028616 -0.0178719 -0.0000464 0.0097900 -0.0005596 -0.0152990 0.0078233 -0.0170572 -0.0124941 -0.0615352 -0.0017339 -0.0030817 -0.0034135 0.0045530 0.0109643 -0.0068992 -0.0088736 0.0016624 -0.0011731 0.0235692 0.0218470 -0.0113671 0.0005331 -0.0154720 -0.0026401 0.0042880 0.0002221 -0.0202898 -0.0279036 -0.0124443 0.0011786 0.0035905 0.0020936 0.0100803 -0.0031632 -0.0009236 0.0085062 0.0099974 -0.0237046 0.0052871 -0.0007734 -0.0002629 0.0023294 -0.0007736 -0.0019731 -0.0025310 -0.0001558 -0.0010018 0.0003558 0.0000759 -0.0008283 0.0006765 0.0003285 0.0004249 0.0015244 0.0001725 0.0010092 0.0002944 0.0001873 -0.0001826 0.0002066 -0.0004482 0.0011502 0.0003022 0.0000221 0.0001682 0.0007602 0.0002943 -0.0006545 0.0000698 -0.0014453 0.0000471 -0.0002379 0.0005158 0.0021844 -0.0012713 0.0006115 -0.0000990 -0.0001061 0.0011790 -0.0004629 -0.0010804 0.0024286 -0.0008599 0.0001121 0.0002241 0.0008990 0.0004090 0.0004860 -0.0010087 -0.0016200 0.0020053 -0.0006742 -0.0014246 0.0019838 -0.0022170 0.0025089 -0.0000195 0.0035222 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1120.58 TCPU 1107.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1137.43 TCPU 1124.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1139.72 TCPU 1126.45 NUMERICALLY INTEGRATED DENSITY 446.9999999631 447.0000001429 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1144.88 TCPU 1131.59 CYC 27 ETOT(AU) -1.281991280486E+04 DETOT 3.22E-02 tst 7.46E-06 PX 5.32E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1150.50 TCPU 1137.20 DIIS TEST: 0.28268E+03 AT SCF CYCLE 27 - DIIS ACTIVE - HISTORY: 27 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1158.11 TCPU 1144.59 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1158.58 TCPU 1145.06 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.8760732 25.9005753 28.3603522 21.0980380 28.2703078 28.3530429 7.6953379 7.7449657 7.5196764 7.7317034 7.6021447 7.4260462 7.7570245 7.7520696 7.4889041 7.7739361 7.6023561 7.3149524 7.7229440 7.5896477 7.7079741 7.5461534 7.3932552 7.7488952 7.5642839 7.7390904 7.3018122 7.7395749 7.7296288 7.5314588 5.9385871 5.8944416 5.8978016 5.9584870 5.9046568 5.8688101 6.1395245 6.2055553 6.1485348 6.1853963 6.1261327 6.1437426 6.1661596 6.1965118 5.9123611 6.0743663 6.0755245 6.1694807 5.9478477 5.8968178 6.1110694 6.1379130 6.0110616 6.1508792 6.2201024 6.1013790 6.1600220 6.1188576 5.8975669 5.8994012 6.0269932 5.9256591 6.0989984 5.8862145 6.0455807 6.0242158 6.0306314 6.0710349 6.0176051 5.9083119 5.8934994 5.9573344 6.1650381 5.8950157 5.8879450 5.6734881 5.6372698 5.6271336 5.6753390 5.6111892 6.0488795 6.2069535 6.1356186 5.6455252 6.0039936 5.9436460 5.9333430 5.8877486 5.8972881 5.9128343 5.9197551 5.6694204 6.2072256 5.6104739 5.6937341 5.6516898 5.6014516 6.1622152 6.1746450 6.2149979 5.9637553 6.2007791 6.0251127 6.1668558 6.0169273 6.2068721 6.2145536 6.1994567 5.6240486 6.1713003 6.0412312 6.0010409 6.0757089 6.0164100 0.8363604 0.8714928 0.8487072 0.8601296 0.8755611 0.8591351 0.8285395 0.8648154 0.8773175 0.8390356 0.8573280 0.8709000 0.8499595 0.8778330 0.8462911 0.8674021 0.8673064 0.8719189 0.8644445 0.8612651 0.8612555 0.8584946 0.8742483 0.8811172 0.8709360 0.8734806 0.8570889 0.8584212 0.8589591 0.8652403 0.8719908 0.8390915 0.8976103 0.9023290 0.8785134 0.8888252 0.9028854 0.9110104 0.8660708 0.8845166 0.8414848 0.8545426 0.8651257 0.8721561 0.8813062 0.8911924 0.8596159 0.8770658 0.8774965 0.8915499 0.9118326 0.8930493 0.8847157 0.9072977 0.9039463 0.8872751 0.8771110 0.8629176 0.8676439 0.8496401 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1391456 -2.4706491 0.1378757 -1.5888767 0.1321558 -0.1427853 0.0066027 0.0050973 -0.1599538 0.0012290 0.0783936 0.0508354 -0.0407035 0.0047951 -0.1710020 0.0227325 0.0929620 0.0870330 0.0200302 -0.1415615 -0.0196725 0.0489386 0.0707223 0.0331789 0.0952106 -0.0155114 0.0140307 -0.0110886 -0.0017166 -0.1100562 0.0016085 -0.0113101 0.0145472 -0.0022570 -0.0092781 -0.0020396 0.0058714 -0.0093879 -0.0037766 0.0085852 0.0067727 0.0094761 0.0020434 0.0105452 0.0142572 0.0138005 -0.0054702 -0.0167088 -0.0272579 -0.0003394 -0.0004556 -0.0025075 0.0149744 0.0039529 0.0076406 -0.0409355 0.0070218 -0.0002229 -0.0040458 0.0031041 -0.0009875 -0.0057367 0.0028901 -0.0061713 -0.0089118 0.0116940 0.0014335 0.0031616 -0.0444701 0.0062923 -0.0089056 0.0093702 -0.0042759 0.0050104 0.0017714 0.0028270 -0.0177210 0.0000253 0.0094393 -0.0005638 -0.0156956 0.0088494 -0.0169812 -0.0125441 -0.0479796 -0.0016826 -0.0030614 -0.0032571 0.0044984 0.0109622 -0.0054324 -0.0088805 0.0016604 -0.0010141 0.0234967 0.0218248 -0.0110371 0.0003464 -0.0154218 -0.0026554 0.0042773 0.0002837 -0.0201271 -0.0289971 -0.0127029 0.0014501 0.0036109 0.0025484 0.0097655 -0.0033015 -0.0009608 0.0100596 0.0102013 -0.0278785 0.0052557 -0.0007521 -0.0002622 0.0023337 -0.0007254 -0.0016175 -0.0025478 -0.0001504 -0.0007102 0.0003699 0.0000817 -0.0008257 0.0006962 0.0003898 0.0004294 0.0015325 0.0001945 0.0010521 0.0002054 0.0002401 -0.0001843 0.0002046 -0.0004487 0.0011426 0.0002800 0.0000150 0.0001669 0.0007546 0.0002992 -0.0006804 0.0001944 -0.0014269 0.0000626 -0.0002405 0.0005005 0.0021575 -0.0012847 0.0005980 -0.0001821 -0.0000775 0.0012811 -0.0004535 -0.0010853 0.0024368 -0.0009211 0.0001409 0.0002312 0.0009130 0.0004245 0.0004796 -0.0009791 -0.0016255 0.0020057 -0.0006678 -0.0014277 0.0019777 -0.0018029 0.0024962 0.0000499 0.0034904 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1158.60 TCPU 1145.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1175.01 TCPU 1161.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1177.30 TCPU 1163.61 NUMERICALLY INTEGRATED DENSITY 446.9999999587 447.0000001943 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1181.96 TCPU 1168.26 CYC 28 ETOT(AU) -1.282028708525E+04 DETOT -3.74E-01 tst 2.69E-05 PX 1.33E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1187.94 TCPU 1174.22 DIIS TEST: 0.28208E+03 AT SCF CYCLE 28 - DIIS ACTIVE - HISTORY: 28 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1197.37 TCPU 1183.20 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1197.83 TCPU 1183.67 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.8811425 25.9154970 28.3596700 21.0497394 28.2735064 28.3531010 7.6967590 7.7456342 7.5178413 7.7354898 7.5985378 7.4286541 7.7575461 7.7508993 7.4939822 7.7732219 7.5987185 7.3193510 7.7253381 7.5895395 7.7097116 7.5401511 7.3989139 7.7471597 7.5613757 7.7394449 7.3093897 7.7411294 7.7276347 7.5319292 5.9393831 5.8946095 5.8976341 5.9584561 5.9050795 5.8691574 6.1399477 6.2053102 6.1481140 6.1861115 6.1270453 6.1435340 6.1669728 6.1957618 5.9115187 6.0760021 6.0759836 6.1684738 5.9505003 5.8963093 6.1111151 6.1379366 6.0123753 6.1502348 6.2195420 6.1026904 6.1605466 6.1194965 5.8979572 5.9002085 6.0281158 5.9252951 6.0988821 5.8864088 6.0457331 6.0250991 6.0309916 6.0721968 6.0163836 5.9082394 5.8937751 5.9565855 6.1637202 5.8966857 5.8875509 5.6730856 5.6379583 5.6267981 5.6751434 5.6117918 6.0476216 6.2073461 6.1363713 5.6470306 6.0062147 5.9439386 5.9335633 5.8878319 5.8967164 5.9131082 5.9200875 5.6694653 6.2071768 5.6120873 5.6944661 5.6528838 5.6012647 6.1616879 6.1743532 6.2145001 5.9635908 6.1999400 6.0256377 6.1660423 6.0177692 6.2067924 6.2144156 6.1991282 5.6238511 6.1701876 6.0422104 6.0021363 6.0764734 6.0130845 0.8362776 0.8711311 0.8487676 0.8602123 0.8756082 0.8592870 0.8287072 0.8645294 0.8773908 0.8391223 0.8570188 0.8707935 0.8500459 0.8777179 0.8462446 0.8674831 0.8672138 0.8719174 0.8645153 0.8608454 0.8613493 0.8584336 0.8741630 0.8810557 0.8710538 0.8731884 0.8570780 0.8584016 0.8590569 0.8649298 0.8719578 0.8391321 0.8978724 0.9019579 0.8784993 0.8887427 0.9028458 0.9109163 0.8662147 0.8842615 0.8415082 0.8546024 0.8649880 0.8719104 0.8814009 0.8909009 0.8596239 0.8770797 0.8774560 0.8914015 0.9116765 0.8928953 0.8848013 0.9071988 0.9036595 0.8869420 0.8771665 0.8631211 0.8675155 0.8497802 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1308562 -2.4574981 0.1375996 -1.5604587 0.1300079 -0.1435868 0.0066779 0.0050137 -0.1619602 0.0002278 0.0780027 0.0504030 -0.0403662 0.0043975 -0.1716124 0.0225670 0.0929490 0.0841762 0.0185380 -0.1413963 -0.0201722 0.0475269 0.0682543 0.0330713 0.0954866 -0.0156553 0.0120405 -0.0112682 -0.0017141 -0.1101749 0.0014400 -0.0113003 0.0146177 -0.0023090 -0.0092947 -0.0020627 0.0058831 -0.0093738 -0.0038162 0.0081894 0.0067380 0.0094803 0.0013800 0.0105672 0.0143345 0.0128023 -0.0055102 -0.0167249 -0.0281321 -0.0003524 -0.0004028 -0.0024607 0.0137063 0.0039455 0.0076809 -0.0406386 0.0061460 -0.0001379 -0.0040504 0.0030223 -0.0010604 -0.0057143 0.0029882 -0.0061555 -0.0087864 0.0115206 0.0014240 0.0025196 -0.0461665 0.0062440 -0.0088901 0.0093540 -0.0052244 0.0047913 0.0017343 0.0027587 -0.0176033 0.0000373 0.0095687 -0.0006498 -0.0162978 0.0082994 -0.0169623 -0.0124242 -0.0482104 -0.0016940 -0.0030802 -0.0032786 0.0045095 0.0109421 -0.0054935 -0.0089323 0.0016630 -0.0010147 0.0235477 0.0219040 -0.0107123 0.0001555 -0.0153102 -0.0026366 0.0042687 0.0003220 -0.0199303 -0.0296961 -0.0132347 0.0013582 0.0035902 0.0022527 0.0097394 -0.0035908 -0.0009086 0.0091813 0.0101030 -0.0298069 0.0052744 -0.0007550 -0.0002670 0.0023150 -0.0007183 -0.0016571 -0.0025394 -0.0001222 -0.0007481 0.0003505 0.0000894 -0.0008088 0.0006737 0.0003570 0.0004150 0.0015198 0.0002065 0.0010453 0.0000952 0.0002247 -0.0002058 0.0001919 -0.0004468 0.0011518 0.0002162 0.0000385 0.0001761 0.0007403 0.0003035 -0.0006220 0.0001363 -0.0014616 0.0000456 -0.0002239 0.0004636 0.0021808 -0.0012667 0.0006022 -0.0002501 -0.0000681 0.0012549 -0.0004567 -0.0010640 0.0024288 -0.0009732 0.0001386 0.0002220 0.0009047 0.0004330 0.0004928 -0.0009946 -0.0016361 0.0019905 -0.0006946 -0.0014241 0.0019671 -0.0018491 0.0024940 0.0000019 0.0034996 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1197.85 TCPU 1183.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1214.34 TCPU 1200.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1216.63 TCPU 1202.30 NUMERICALLY INTEGRATED DENSITY 446.9999999606 447.0000001606 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1221.29 TCPU 1206.94 CYC 29 ETOT(AU) -1.282012695096E+04 DETOT 1.60E-01 tst 7.68E-06 PX 6.85E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1227.62 TCPU 1213.26 DIIS TEST: 0.28235E+03 AT SCF CYCLE 29 - DIIS ACTIVE - HISTORY: 29 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1237.07 TCPU 1222.12 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1237.60 TCPU 1222.65 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.8112931 25.9990780 28.3576722 21.1080470 28.2707887 28.3432827 7.6957200 7.7446655 7.5269282 7.7326463 7.5925109 7.4259679 7.7587325 7.7491206 7.4919246 7.7707699 7.5943183 7.3130248 7.7214467 7.5916437 7.7045106 7.5456932 7.3938574 7.7451470 7.5609505 7.7386386 7.3018088 7.7412489 7.7280092 7.5337655 5.9387073 5.8930459 5.8984174 5.9581570 5.9050675 5.8687261 6.1394845 6.2049066 6.1492127 6.1862272 6.1259607 6.1439332 6.1659424 6.1960779 5.9121033 6.0747475 6.0762025 6.1699589 5.9460928 5.8977374 6.1112066 6.1372749 6.0102897 6.1513805 6.2200686 6.1013522 6.1591471 6.1181347 5.8982136 5.8990832 6.0290318 5.9259020 6.0979773 5.8855570 6.0462708 6.0238168 6.0306589 6.0713831 6.0215549 5.9087237 5.8936016 5.9564905 6.1625121 5.8952920 5.8884039 5.6729767 5.6386551 5.6265026 5.6754012 5.6105964 6.0450892 6.2073384 6.1350095 5.6483032 6.0053322 5.9435843 5.9334951 5.8875983 5.8969416 5.9123178 5.9194367 5.6692976 6.2060436 5.6116787 5.6957608 5.6526775 5.6019354 6.1613745 6.1747713 6.2135968 5.9629993 6.1997262 6.0275614 6.1682209 6.0125144 6.2065741 6.2134130 6.1995587 5.6212134 6.1677394 6.0415176 6.0022231 6.0767447 6.0162497 0.8364686 0.8707296 0.8488421 0.8601898 0.8756220 0.8602985 0.8288564 0.8641215 0.8783788 0.8393328 0.8566016 0.8708199 0.8500332 0.8779419 0.8461986 0.8675146 0.8672584 0.8715956 0.8634232 0.8607044 0.8616701 0.8586217 0.8741403 0.8808411 0.8702649 0.8731150 0.8574821 0.8585753 0.8591966 0.8646242 0.8725104 0.8392927 0.8965844 0.9019394 0.8786008 0.8887276 0.9027951 0.9110269 0.8655979 0.8842940 0.8417327 0.8546619 0.8648326 0.8716268 0.8804440 0.8908600 0.8598842 0.8773541 0.8773876 0.8912595 0.9120990 0.8926088 0.8848306 0.9073034 0.9034470 0.8868785 0.8782913 0.8630603 0.8676282 0.8497594 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.0986548 -2.3800612 0.1381296 -1.5927422 0.1314873 -0.1531310 0.0058009 0.0038584 -0.1599865 0.0007639 0.0696521 0.0505726 -0.0387653 0.0010902 -0.1681893 0.0203872 0.0854472 0.0871776 0.0201905 -0.1407931 -0.0232126 0.0433247 0.0705244 0.0298657 0.0912410 -0.0156250 0.0182232 -0.0111664 -0.0007169 -0.1090540 0.0016513 -0.0114785 0.0143136 -0.0022725 -0.0090890 -0.0020422 0.0062279 -0.0090354 -0.0037929 0.0086129 0.0065446 0.0093406 0.0028758 0.0108869 0.0139046 0.0138007 -0.0055072 -0.0168746 -0.0243074 -0.0001311 -0.0009121 -0.0020918 0.0149392 0.0039590 0.0076196 -0.0378427 0.0070451 -0.0006517 -0.0040803 0.0029522 -0.0010493 -0.0053488 0.0021988 -0.0062908 -0.0077499 0.0115755 0.0008034 0.0030138 -0.0437370 0.0060096 -0.0088627 0.0088994 -0.0066242 0.0049682 0.0014035 0.0024187 -0.0167866 -0.0000679 0.0091409 -0.0007218 -0.0208696 0.0088749 -0.0171023 -0.0118809 -0.0438397 -0.0018161 -0.0030719 -0.0032194 0.0042923 0.0106619 -0.0054202 -0.0089374 0.0013567 -0.0010059 0.0229801 0.0216180 -0.0098753 -0.0010358 -0.0143786 -0.0026629 0.0038901 0.0007679 -0.0185775 -0.0269257 -0.0170372 0.0014213 0.0032901 0.0024349 0.0092421 -0.0059122 -0.0014037 0.0100220 0.0100572 -0.0300157 0.0052885 -0.0007805 -0.0002553 0.0022788 -0.0006816 -0.0017042 -0.0024879 -0.0001321 -0.0007692 0.0003622 0.0000845 -0.0008142 0.0006820 0.0004043 0.0004226 0.0014976 0.0002436 0.0009692 0.0001560 0.0002429 -0.0002636 0.0001572 -0.0004357 0.0011032 0.0003179 0.0000546 0.0001837 0.0007197 0.0002979 -0.0006466 0.0001312 -0.0014372 -0.0000053 -0.0002393 0.0003981 0.0021373 -0.0012597 0.0006058 -0.0001341 -0.0000395 0.0013114 -0.0004920 -0.0010478 0.0023244 -0.0009527 0.0001593 0.0002285 0.0008966 0.0004374 0.0004679 -0.0009500 -0.0017039 0.0019913 -0.0006717 -0.0014178 0.0019828 -0.0018694 0.0024889 0.0000578 0.0034793 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1237.61 TCPU 1222.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1254.03 TCPU 1238.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1256.32 TCPU 1241.20 NUMERICALLY INTEGRATED DENSITY 446.9999999843 447.0000002230 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1261.06 TCPU 1245.93 CYC 30 ETOT(AU) -1.282025316594E+04 DETOT -1.26E-01 tst 1.48E-05 PX 1.71E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1267.70 TCPU 1252.55 DIIS TEST: 0.28403E+03 AT SCF CYCLE 30 - DIIS ACTIVE - HISTORY: 30 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1277.80 TCPU 1262.20 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1278.27 TCPU 1262.67 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.8781249 25.9760740 28.3576968 21.1137570 28.2676707 28.3491959 7.6953635 7.7448786 7.5300342 7.7335510 7.6013376 7.4265762 7.7558416 7.7513713 7.4696370 7.7727302 7.6011105 7.3123334 7.7220782 7.5892989 7.7076280 7.5559506 7.3935330 7.7467688 7.5626818 7.7394608 7.2834452 7.7408885 7.7273952 7.5321711 5.9388774 5.8923919 5.8983234 5.9585673 5.9049490 5.8689454 6.1391123 6.2047924 6.1483872 6.1860449 6.1260782 6.1436689 6.1613860 6.1959905 5.9122347 6.0756343 6.0760239 6.1699195 5.9237078 5.8976168 6.1109508 6.1372892 6.0106426 6.1507269 6.2196404 6.0844069 6.1601461 6.1180295 5.8982300 5.8998546 6.0283661 5.9254594 6.0990164 5.8861414 6.0451806 6.0242153 6.0311501 6.0719536 6.0247408 5.9091458 5.8937506 5.9578869 6.1672726 5.8956876 5.8888388 5.6736793 5.6385316 5.6270284 5.6767174 5.6101929 6.0477862 6.2066930 6.1352848 5.6478258 5.9803860 5.9441742 5.9337994 5.8873017 5.8974677 5.9123357 5.9165764 5.6695937 6.2060057 5.6116495 5.6965058 5.6527841 5.6018962 6.1617188 6.1736261 6.2141064 5.9641489 6.1993372 6.0258846 6.1673570 6.0148892 6.2070295 6.2138794 6.1991185 5.6209055 6.1686157 6.0422748 6.0018398 6.0773342 6.0234365 0.8366099 0.8710076 0.8487343 0.8602661 0.8755807 0.8605634 0.8286478 0.8643720 0.8788083 0.8391794 0.8566811 0.8706701 0.8500585 0.8778234 0.8463591 0.8673838 0.8670855 0.8714334 0.8635755 0.8608982 0.8613425 0.8584514 0.8741464 0.8809355 0.8700839 0.8731382 0.8570758 0.8582787 0.8590783 0.8647994 0.8732222 0.8392791 0.8962709 0.9016706 0.8783808 0.8885749 0.9028606 0.9110566 0.8655404 0.8843434 0.8409386 0.8542575 0.8648898 0.8720246 0.8803207 0.8909190 0.8593288 0.8769632 0.8773417 0.8915353 0.9127950 0.8928309 0.8848825 0.9072504 0.9036187 0.8871222 0.8786979 0.8630427 0.8674434 0.8498517 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1459632 -2.4030478 0.1384884 -1.6010152 0.1328107 -0.1459588 0.0066944 0.0051758 -0.1561185 0.0007355 0.0787276 0.0504482 -0.0407089 0.0036238 -0.1842914 0.0220418 0.0935639 0.0867444 0.0198804 -0.1429488 -0.0207779 0.0542573 0.0700899 0.0328180 0.0952577 -0.0156164 0.0070299 -0.0110894 -0.0016622 -0.1103239 0.0015782 -0.0121786 0.0146426 -0.0022524 -0.0091657 -0.0021316 0.0058542 -0.0093756 -0.0037543 0.0085624 0.0067005 0.0094775 -0.0006847 0.0105737 0.0142793 0.0137230 -0.0054784 -0.0167252 -0.0422514 -0.0002643 -0.0004736 -0.0023918 0.0147746 0.0039672 0.0076710 -0.0521596 0.0069584 -0.0002304 -0.0040700 0.0029470 -0.0010498 -0.0056651 0.0028734 -0.0061913 -0.0090350 0.0115945 0.0013573 0.0029515 -0.0406073 0.0061567 -0.0089640 0.0094331 -0.0016007 0.0049340 0.0020512 0.0026674 -0.0174528 -0.0001490 0.0095109 -0.0007334 -0.0174409 0.0086835 -0.0170256 -0.0121530 -0.0643130 -0.0017572 -0.0030512 -0.0032879 0.0045611 0.0109120 -0.0078484 -0.0088840 0.0016467 -0.0011655 0.0235493 0.0218185 -0.0114649 -0.0001387 -0.0154351 -0.0026751 0.0043029 0.0002561 -0.0202523 -0.0273929 -0.0142433 0.0014145 0.0036102 0.0023855 0.0105176 -0.0042668 -0.0009723 0.0097712 0.0101402 -0.0233133 0.0052833 -0.0007856 -0.0002549 0.0023267 -0.0007031 -0.0020453 -0.0025023 -0.0001847 -0.0010857 0.0003630 0.0000470 -0.0008174 0.0006687 0.0003861 0.0004291 0.0015146 0.0001731 0.0009320 0.0003140 0.0002326 -0.0002030 0.0002014 -0.0004423 0.0011202 0.0003247 0.0000434 0.0001874 0.0007647 0.0003106 -0.0006941 0.0001111 -0.0014424 0.0000307 -0.0002543 0.0004820 0.0021832 -0.0012600 0.0006065 -0.0000529 -0.0000690 0.0012047 -0.0004721 -0.0010977 0.0023745 -0.0008264 0.0001561 0.0002414 0.0009006 0.0004137 0.0004755 -0.0010093 -0.0016657 0.0019866 -0.0006678 -0.0014703 0.0019619 -0.0022696 0.0025021 0.0000381 0.0035010 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1278.28 TCPU 1262.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1294.75 TCPU 1279.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1297.04 TCPU 1281.31 NUMERICALLY INTEGRATED DENSITY 446.9999999826 447.0000002402 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1301.74 TCPU 1285.99 CYC 31 ETOT(AU) -1.282033652092E+04 DETOT -8.34E-02 tst 2.13E-05 PX 1.12E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1308.05 TCPU 1292.29 DIIS TEST: 0.28211E+03 AT SCF CYCLE 31 - DIIS ACTIVE - HISTORY: 31 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1317.51 TCPU 1301.53 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1318.04 TCPU 1302.06 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.9120948 25.9948398 28.3536067 21.1200264 28.2629581 28.3532400 7.6975329 7.7461733 7.5260482 7.7365418 7.6003220 7.4275733 7.7551761 7.7517624 7.4616865 7.7728300 7.5995111 7.3096639 7.7213511 7.5887840 7.7114875 7.5498999 7.3938334 7.7466709 7.5596712 7.7405060 7.2774629 7.7419355 7.7256789 7.5319577 5.9390329 5.8918475 5.8975744 5.9591180 5.9052797 5.8690263 6.1393067 6.2043024 6.1469968 6.1860060 6.1273018 6.1436425 6.1586060 6.1951439 5.9115860 6.0764009 6.0769295 6.1678960 5.9137288 5.8963947 6.1109602 6.1373400 6.0108121 6.1495687 6.2187642 6.0773093 6.1595355 6.1187450 5.8986789 5.9014330 6.0289368 5.9250598 6.0990923 5.8868243 6.0450829 6.0252538 6.0311149 6.0730971 6.0235080 5.9094235 5.8940890 5.9575996 6.1673736 5.8972281 5.8885682 5.6739818 5.6394159 5.6264008 5.6770063 5.6101387 6.0484549 6.2057637 6.1366634 5.6488744 5.9687055 5.9445791 5.9342083 5.8872857 5.8968292 5.9132024 5.9147308 5.6703373 6.2060648 5.6127363 5.6971627 5.6539849 5.6014894 6.1608372 6.1730541 6.2133621 5.9647568 6.1983617 6.0261714 6.1659512 6.0178445 6.2061378 6.2140618 6.1976517 5.6208451 6.1678597 6.0439139 6.0018093 6.0779016 6.0209702 0.8366365 0.8708157 0.8487548 0.8602061 0.8755646 0.8609237 0.8287156 0.8643001 0.8790685 0.8391679 0.8563187 0.8705944 0.8501516 0.8776343 0.8463377 0.8672029 0.8667715 0.8710378 0.8642546 0.8607303 0.8612946 0.8583580 0.8739846 0.8806846 0.8705109 0.8729849 0.8568448 0.8580919 0.8589763 0.8645276 0.8736245 0.8393439 0.8967631 0.9012560 0.8783256 0.8884487 0.9027960 0.9108032 0.8661659 0.8842216 0.8404748 0.8541546 0.8648262 0.8718868 0.8807710 0.8907349 0.8590493 0.8768188 0.8772525 0.8913780 0.9130795 0.8928368 0.8847703 0.9072245 0.9033958 0.8868271 0.8789369 0.8631741 0.8673661 0.8499956 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1495841 -2.3871532 0.1398973 -1.6066735 0.1350080 -0.1429571 0.0071392 0.0057907 -0.1575134 0.0004991 0.0817843 0.0503113 -0.0409585 0.0045821 -0.1905725 0.0225654 0.0966135 0.0871248 0.0201733 -0.1435557 -0.0198176 0.0571958 0.0694764 0.0337445 0.0970364 -0.0156330 0.0030859 -0.0110899 -0.0019478 -0.1108516 0.0016322 -0.0125726 0.0146748 -0.0022196 -0.0091952 -0.0022010 0.0057951 -0.0094617 -0.0037669 0.0086094 0.0067980 0.0094921 -0.0021816 0.0104231 0.0144354 0.0138503 -0.0054906 -0.0166471 -0.0498981 -0.0005897 -0.0002898 -0.0024568 0.0149624 0.0039688 0.0076878 -0.0577946 0.0070592 -0.0000115 -0.0040589 0.0030912 -0.0010677 -0.0057583 0.0031629 -0.0061389 -0.0092605 0.0116670 0.0016686 0.0028531 -0.0414344 0.0063209 -0.0089917 0.0095496 -0.0008497 0.0049048 0.0019435 0.0028394 -0.0174669 -0.0001665 0.0094880 -0.0008613 -0.0160460 0.0085477 -0.0168773 -0.0120308 -0.0728143 -0.0017432 -0.0030274 -0.0033474 0.0046218 0.0110317 -0.0089448 -0.0088884 0.0018089 -0.0012170 0.0237654 0.0219648 -0.0119431 0.0002756 -0.0156122 -0.0026842 0.0044652 0.0001556 -0.0204979 -0.0287854 -0.0130406 0.0014153 0.0037212 0.0022709 0.0102615 -0.0035708 -0.0006921 0.0096691 0.0102542 -0.0229370 0.0052714 -0.0007874 -0.0002520 0.0023449 -0.0007282 -0.0022190 -0.0025236 -0.0002023 -0.0011953 0.0003643 0.0000467 -0.0008261 0.0006932 0.0003867 0.0004336 0.0015202 0.0001477 0.0008899 0.0003393 0.0002113 -0.0002178 0.0001411 -0.0004290 0.0011489 0.0003146 0.0000263 0.0001879 0.0007521 0.0002876 -0.0006933 0.0000938 -0.0014240 0.0000620 -0.0002773 0.0005077 0.0021686 -0.0012687 0.0005769 -0.0001071 -0.0001041 0.0010966 -0.0005062 -0.0011017 0.0024042 -0.0007966 0.0001487 0.0002245 0.0008948 0.0004315 0.0004648 -0.0010027 -0.0016611 0.0019830 -0.0006963 -0.0014790 0.0019258 -0.0024497 0.0024867 0.0000006 0.0035072 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1318.05 TCPU 1302.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1334.47 TCPU 1318.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1336.76 TCPU 1320.62 NUMERICALLY INTEGRATED DENSITY 446.9999999760 447.0000002316 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1341.46 TCPU 1325.30 CYC 32 ETOT(AU) -1.282039766349E+04 DETOT -6.11E-02 tst 2.43E-06 PX 5.01E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1348.33 TCPU 1332.16 DIIS TEST: 0.28143E+03 AT SCF CYCLE 32 - DIIS ACTIVE - HISTORY: 32 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1358.33 TCPU 1341.65 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1358.79 TCPU 1342.12 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 23.9174016 25.9700068 28.3553771 21.1305790 28.2632523 28.3514310 7.6964548 7.7445854 7.5294678 7.7356124 7.6017740 7.4266371 7.7541015 7.7512238 7.4648522 7.7717675 7.6006558 7.3077741 7.7199651 7.5886375 7.7109683 7.5540870 7.3929787 7.7456287 7.5606851 7.7403697 7.2788838 7.7415665 7.7250603 7.5318073 5.9387155 5.8921433 5.8982152 5.9587501 5.9051544 5.8687849 6.1390505 6.2045796 6.1477749 6.1861165 6.1269537 6.1433727 6.1594722 6.1954111 5.9114640 6.0757121 6.0767300 6.1689936 5.9172126 5.8970805 6.1107141 6.1372789 6.0101428 6.1500824 6.2189175 6.0793211 6.1595417 6.1185919 5.8985946 5.9008178 6.0290396 5.9251929 6.0989754 5.8862728 6.0443585 6.0248807 6.0316727 6.0725473 6.0242762 5.9091208 5.8937264 5.9574990 6.1676406 5.8965746 5.8886079 5.6737780 5.6391292 5.6262592 5.6769794 5.6100312 6.0482097 6.2059824 6.1358753 5.6490435 5.9727798 5.9440494 5.9337356 5.8873251 5.8971367 5.9126415 5.9154591 5.6697043 6.2060735 5.6125575 5.6977233 5.6536413 5.6007513 6.1614745 6.1730016 6.2136289 5.9639458 6.1985659 6.0257938 6.1660295 6.0174169 6.2065807 6.2139367 6.1980596 5.6207052 6.1682091 6.0428963 6.0014897 6.0775465 6.0227785 0.8365972 0.8707633 0.8487971 0.8602608 0.8755893 0.8606251 0.8286976 0.8642648 0.8787333 0.8392387 0.8563823 0.8706074 0.8500612 0.8777003 0.8463067 0.8673455 0.8670085 0.8713470 0.8639344 0.8606996 0.8614753 0.8585293 0.8741027 0.8807816 0.8703195 0.8729645 0.8570390 0.8582569 0.8590666 0.8645403 0.8732215 0.8393899 0.8965776 0.9014621 0.8784442 0.8886009 0.9029226 0.9109171 0.8658805 0.8842590 0.8408710 0.8544159 0.8648938 0.8718745 0.8806085 0.8907214 0.8592705 0.8769823 0.8773564 0.8914416 0.9127429 0.8927820 0.8848716 0.9073020 0.9034502 0.8870327 0.8785654 0.8631848 0.8673854 0.8499423 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.1525869 -2.4090880 0.1397986 -1.6118303 0.1357718 -0.1435774 0.0072254 0.0060428 -0.1551892 0.0007722 0.0827603 0.0506714 -0.0413902 0.0044487 -0.1884070 0.0225920 0.0971395 0.0881209 0.0206713 -0.1437575 -0.0199033 0.0584905 0.0700120 0.0338925 0.0973118 -0.0155766 0.0043669 -0.0109671 -0.0021561 -0.1109470 0.0017340 -0.0123462 0.0147215 -0.0022490 -0.0092593 -0.0022015 0.0057364 -0.0095103 -0.0037656 0.0087842 0.0068141 0.0095235 -0.0014458 0.0104137 0.0144818 0.0142259 -0.0054903 -0.0166218 -0.0471674 -0.0004951 -0.0001892 -0.0025150 0.0153476 0.0039202 0.0076921 -0.0563536 0.0073402 -0.0000041 -0.0040684 0.0030163 -0.0010524 -0.0057964 0.0032182 -0.0061719 -0.0095366 0.0117559 0.0017396 0.0029704 -0.0404128 0.0062738 -0.0090221 0.0096107 -0.0002858 0.0049715 0.0020053 0.0028174 -0.0176161 -0.0001204 0.0094617 -0.0008526 -0.0161951 0.0087108 -0.0168602 -0.0121989 -0.0701529 -0.0016914 -0.0030149 -0.0032581 0.0046401 0.0110507 -0.0085994 -0.0089465 0.0018306 -0.0011514 0.0238392 0.0219205 -0.0119479 0.0002402 -0.0158305 -0.0026964 0.0045303 -0.0000097 -0.0208680 -0.0282397 -0.0131313 0.0015175 0.0037545 0.0023483 0.0102685 -0.0036495 -0.0006331 0.0098248 0.0102456 -0.0218339 0.0052799 -0.0007696 -0.0002603 0.0023508 -0.0007195 -0.0021620 -0.0025237 -0.0001625 -0.0011720 0.0003555 0.0000578 -0.0008166 0.0006874 0.0004016 0.0004285 0.0015335 0.0001227 0.0009070 0.0003504 0.0002433 -0.0001949 0.0001952 -0.0004352 0.0011292 0.0003033 0.0000378 0.0001886 0.0007537 0.0002995 -0.0006798 0.0001046 -0.0014265 0.0000893 -0.0002457 0.0005187 0.0021941 -0.0012663 0.0005743 -0.0000776 -0.0000707 0.0011293 -0.0004737 -0.0011079 0.0024018 -0.0007821 0.0001353 0.0002367 0.0008963 0.0003991 0.0004711 -0.0010150 -0.0016553 0.0020046 -0.0006830 -0.0014481 0.0019757 -0.0023866 0.0025094 0.0000400 0.0035036 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1358.81 TCPU 1342.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1375.49 TCPU 1358.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1377.84 TCPU 1361.05 NUMERICALLY INTEGRATED DENSITY 446.9999999824 447.0000002553 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1382.49 TCPU 1365.68 CYC 33 ETOT(AU) -1.282046070914E+04 DETOT -6.30E-02 tst 1.18E-06 PX 4.18E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1389.15 TCPU 1372.33 DIIS TEST: 0.28097E+03 AT SCF CYCLE 33 - DIIS ACTIVE - HISTORY: 33 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1401.60 TCPU 1384.28 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1402.06 TCPU 1384.74 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.8472923 25.9689906 28.3516140 20.2433558 28.1956705 28.3274853 7.6787161 7.7401501 7.4269048 7.7018133 7.6361108 7.4336409 7.7609727 7.7726248 7.4683705 7.7959869 7.6210535 7.3401216 7.7142386 7.5850212 7.6858804 7.5055977 7.4121114 7.7719056 7.5844367 7.7376099 7.3262880 7.7234823 7.7571086 7.5179482 5.9335504 5.8952774 5.8963864 5.9620107 5.9028290 5.8772686 6.1423865 6.2015686 6.1487913 6.1815394 6.1181758 6.1458070 6.1666848 6.1966710 5.9215561 6.0649023 6.0777158 6.1614925 5.9593100 5.8912185 6.1132057 6.1379219 6.0256931 6.1555095 6.2199382 6.1059508 6.1616522 6.1107607 5.8963280 5.8981290 6.0154787 5.9263139 6.1004261 5.8955876 6.0540026 6.0207012 6.0227512 6.0631012 5.9834933 5.9148426 5.8998196 5.9697187 6.1657639 5.8931561 5.8776197 5.6706209 5.6270618 5.6348337 5.6755834 5.6182156 6.0600356 6.2059023 6.1379643 5.6277201 6.0007328 5.9549187 5.9343101 5.8879825 5.9016464 5.9138389 5.9150700 5.6771710 6.2053634 5.6078164 5.6765638 5.6575070 5.6123182 6.1579526 6.1769443 6.2086812 5.9746326 6.2041453 6.0175772 6.1598552 6.0090005 6.1949736 6.2122867 6.2020248 5.6318032 6.1767579 6.0408846 6.0101153 6.0711692 5.9974563 0.8363242 0.8724526 0.8495424 0.8597158 0.8758264 0.8579004 0.8299638 0.8658130 0.8762619 0.8385493 0.8584952 0.8706084 0.8502951 0.8770823 0.8465240 0.8674233 0.8663314 0.8715367 0.8687285 0.8613752 0.8578175 0.8561910 0.8727027 0.8805976 0.8727873 0.8728289 0.8548438 0.8572539 0.8592496 0.8662607 0.8722988 0.8387034 0.9024805 0.9017319 0.8767366 0.8859262 0.9024072 0.9105697 0.8680068 0.8835174 0.8393109 0.8524337 0.8647084 0.8732044 0.8839388 0.8908538 0.8578105 0.8752163 0.8762462 0.8905991 0.9117895 0.8950292 0.8837200 0.9064464 0.9046907 0.8879421 0.8759868 0.8636518 0.8682440 0.8495682 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.2830664 -2.4132337 0.1438595 -0.8087770 0.1903162 -0.1482368 0.0060168 0.0092544 -0.1825660 0.0063608 0.0788891 0.0548160 -0.0369122 0.0056172 -0.1737913 0.0270371 0.0928773 0.0891369 0.0298490 -0.1402199 -0.0174857 0.0471415 0.0726503 0.0302543 0.0948158 -0.0143904 0.0158310 -0.0074490 -0.0014962 -0.1134776 0.0023162 -0.0087137 0.0119066 -0.0020213 -0.0093095 0.0002747 0.0055479 -0.0096615 -0.0038413 0.0089506 0.0064216 0.0092743 0.0008168 0.0104168 0.0142803 0.0140116 -0.0051981 -0.0163280 -0.0286704 -0.0049134 -0.0004187 -0.0021912 0.0139918 0.0041880 0.0076382 -0.0416653 0.0056445 -0.0001076 -0.0035526 0.0027083 -0.0003453 -0.0063495 0.0027288 -0.0043556 -0.0073361 0.0119462 0.0021415 0.0035221 -0.0601578 0.0063470 -0.0086543 0.0073618 -0.0068702 0.0054924 -0.0004032 0.0028265 -0.0169535 0.0034703 0.0059023 0.0002490 -0.0145660 0.0082135 -0.0166283 -0.0124172 -0.0491292 -0.0014242 -0.0028957 -0.0006176 0.0026976 0.0107189 -0.0059318 -0.0088446 0.0017869 -0.0017832 0.0206599 0.0191494 -0.0126316 0.0001327 -0.0142824 -0.0020551 0.0047444 0.0012491 -0.0186422 -0.0404681 -0.0115574 0.0012076 0.0041183 0.0033333 0.0023960 -0.0027466 -0.0003971 0.0094108 0.0108457 -0.0383449 0.0051341 -0.0007437 -0.0003506 0.0023522 -0.0006995 -0.0016078 -0.0025086 -0.0001237 -0.0006446 0.0002885 0.0000822 -0.0007300 0.0006540 0.0003662 0.0004694 0.0015975 0.0003975 0.0009437 -0.0007280 0.0006101 -0.0002007 0.0002179 -0.0003747 0.0011169 -0.0002210 0.0001889 0.0001190 0.0006929 0.0002253 -0.0006859 0.0001561 -0.0013058 0.0000216 -0.0002289 0.0005733 0.0022710 -0.0012222 0.0006127 -0.0009111 0.0000024 0.0008548 -0.0002472 -0.0009882 0.0024109 -0.0010125 0.0002003 0.0001621 0.0008819 0.0005052 0.0004597 -0.0006349 -0.0020787 0.0016878 -0.0001843 -0.0014494 0.0019607 -0.0017241 0.0024269 0.0001038 0.0034462 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1402.08 TCPU 1384.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1418.54 TCPU 1401.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1420.83 TCPU 1403.39 NUMERICALLY INTEGRATED DENSITY 446.9999997742 446.9999999266 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1425.48 TCPU 1408.02 CYC 34 ETOT(AU) -1.281802835528E+04 DETOT 2.43E+00 tst 9.45E-05 PX 1.41E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1434.48 TCPU 1417.00 DIIS TEST: 0.32492E+03 AT SCF CYCLE 34 - DIIS ACTIVE - HISTORY: 34 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1443.53 TCPU 1425.74 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1444.00 TCPU 1426.21 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.0656049 25.9734390 28.3461147 21.0283790 28.2175769 28.3286289 7.6768956 7.7417752 7.4327354 7.7086223 7.6236236 7.4395077 7.7586101 7.7686243 7.4743280 7.7968266 7.6077936 7.3342270 7.7210768 7.5884346 7.6905746 7.4940700 7.4124494 7.7653210 7.5713366 7.7386052 7.3295849 7.7251918 7.7542608 7.5206045 5.9337390 5.8976430 5.8933627 5.9624586 5.9038816 5.8786810 6.1429465 6.2016577 6.1478330 6.1822864 6.1194356 6.1446725 6.1657136 6.1967541 5.9195651 6.0660972 6.0776402 6.1603703 5.9600874 5.8890534 6.1126594 6.1381824 6.0243940 6.1542898 6.2191888 6.1066964 6.1607411 6.1118978 5.8973134 5.9000282 6.0162126 5.9261198 6.0989987 5.8972516 6.0543319 6.0230255 6.0227743 6.0653666 5.9844351 5.9138387 5.8989887 5.9667312 6.1641041 5.8947649 5.8785779 5.6710143 5.6294692 5.6365869 5.6741944 5.6194281 6.0563388 6.2045103 6.1387173 5.6281940 6.0027985 5.9540081 5.9350411 5.8891711 5.8989794 5.9138886 5.9159895 5.6773989 6.2060240 5.6091914 5.6735733 5.6562261 5.6121074 6.1562229 6.1764903 6.2099772 5.9740131 6.2044335 6.0197826 6.1591875 6.0104245 6.1955289 6.2134535 6.2009326 5.6301208 6.1748877 6.0418299 6.0083739 6.0730203 5.9934588 0.8361308 0.8726237 0.8491557 0.8598954 0.8763177 0.8582066 0.8297229 0.8659346 0.8763338 0.8384132 0.8585322 0.8710592 0.8502479 0.8774712 0.8464761 0.8674261 0.8665385 0.8715199 0.8682088 0.8615639 0.8574743 0.8560640 0.8728378 0.8805780 0.8728684 0.8728709 0.8542355 0.8569658 0.8592189 0.8661610 0.8724258 0.8383016 0.9023829 0.9016124 0.8764868 0.8855037 0.9023790 0.9105705 0.8682135 0.8834324 0.8390170 0.8526858 0.8645284 0.8732612 0.8837873 0.8907534 0.8573051 0.8746730 0.8765325 0.8908310 0.9122145 0.8945608 0.8838651 0.9074306 0.9048108 0.8884493 0.8761413 0.8636330 0.8690225 0.8495335 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 4.0484311 -2.4094644 0.1468778 -1.5604268 0.1666133 -0.1493062 0.0110039 0.0086042 -0.1824636 0.0023385 0.0866675 0.0469833 -0.0362103 0.0051560 -0.1716671 0.0228119 0.1016771 0.0850758 0.0209634 -0.1418892 -0.0192267 0.0515474 0.0679839 0.0347921 0.1037098 -0.0141345 0.0127634 -0.0085139 -0.0010648 -0.1128294 0.0010452 -0.0113615 0.0148418 -0.0021159 -0.0093567 -0.0016229 0.0057460 -0.0094965 -0.0036642 0.0083740 0.0068494 0.0099227 0.0020254 0.0105715 0.0148315 0.0135354 -0.0051626 -0.0156767 -0.0256157 -0.0022567 0.0005781 -0.0024271 0.0141267 0.0040498 0.0081373 -0.0400221 0.0063189 0.0004369 -0.0036021 0.0025924 -0.0005924 -0.0061488 0.0040467 -0.0063213 -0.0086561 0.0111734 0.0026342 0.0026770 -0.0605753 0.0061901 -0.0083241 0.0095580 -0.0082751 0.0050602 0.0000805 0.0029164 -0.0170267 -0.0004933 0.0064788 -0.0009563 -0.0154432 0.0085504 -0.0160468 -0.0123200 -0.0458569 -0.0021047 -0.0030677 -0.0032364 0.0042771 0.0116226 -0.0065296 -0.0090224 0.0025190 -0.0031556 0.0241541 0.0209726 -0.0133912 -0.0000639 -0.0146274 -0.0028094 0.0050494 0.0004656 -0.0192857 -0.0399046 -0.0120813 0.0008679 0.0040860 0.0023966 0.0043806 -0.0031634 0.0001491 0.0092045 0.0100555 -0.0404202 0.0051312 -0.0008497 -0.0002083 0.0024120 -0.0008601 -0.0015975 -0.0024964 -0.0002145 -0.0005562 0.0003333 0.0000175 -0.0008269 0.0007205 0.0003353 0.0004815 0.0015455 0.0004192 0.0008907 -0.0004896 0.0002928 -0.0000887 0.0001423 -0.0003935 0.0011789 -0.0002197 0.0001211 0.0002464 0.0007304 0.0003366 -0.0007498 0.0001346 -0.0013749 0.0001458 -0.0002525 0.0004632 0.0022143 -0.0011560 0.0005701 -0.0009891 -0.0000748 0.0010601 -0.0005421 -0.0009055 0.0023682 -0.0010329 0.0001534 0.0002569 0.0009039 0.0004753 0.0004515 -0.0010245 -0.0016830 0.0019704 -0.0006492 -0.0014717 0.0018797 -0.0018077 0.0024848 -0.0000105 0.0035857 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1444.02 TCPU 1426.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1460.62 TCPU 1442.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1462.91 TCPU 1445.00 NUMERICALLY INTEGRATED DENSITY 446.9999997930 446.9999999888 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1467.60 TCPU 1449.66 CYC 35 ETOT(AU) -1.282058591908E+04 DETOT -2.56E+00 tst 1.69E-04 PX 1.35E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1474.92 TCPU 1456.97 DIIS TEST: 0.27850E+03 AT SCF CYCLE 35 - DIIS ACTIVE - HISTORY: 35 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1486.03 TCPU 1467.69 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1486.50 TCPU 1468.15 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.0006755 25.7244659 28.3145800 21.2160391 27.6651596 28.3478030 7.7067333 7.7176675 7.5172399 7.7390891 7.5989758 7.4246904 7.6887787 7.7443619 7.4879345 7.7670784 7.6020827 7.2892627 7.6410513 7.5739436 7.7261002 7.5242079 7.3868697 7.7464601 7.5546609 7.7278543 7.2988596 7.6961797 7.7213804 7.5357495 5.9304595 5.8958422 5.8947111 5.9602700 5.9084841 5.8709240 6.1436992 6.2072254 6.1413485 6.1783700 6.1338711 6.1413919 6.1579772 6.1937849 5.9068423 6.0684662 6.0695424 6.1595758 5.9486280 5.8924938 6.1098309 6.1409914 6.0094791 6.1390287 6.2164418 6.0979061 6.1614733 6.1252626 5.8973230 5.9107688 6.0163108 5.9209043 6.1007697 5.8903407 6.0332710 6.0312535 6.0299515 6.0738705 6.0218330 5.9052351 5.8912264 5.9545063 6.1703017 5.9044236 5.8900775 5.6716317 5.6344561 5.6239162 5.6689025 5.6168844 6.0450871 6.1992020 6.1459744 5.6397945 5.9939061 5.9406382 5.9366287 5.8828888 5.8953460 5.9207878 5.9191092 5.6681051 6.2125965 5.6069700 5.6897343 5.6561347 5.5983803 6.1574277 6.1689552 6.2182146 5.9644727 6.1938200 6.0192965 6.1647926 6.0336505 6.2062536 6.2215516 6.1888220 5.6249444 6.1707986 6.0472916 5.9935969 6.0747273 6.0123048 0.8356901 0.8729135 0.8483471 0.8602541 0.8740174 0.8594735 0.8283394 0.8660135 0.8771579 0.8380502 0.8587898 0.8699998 0.8496083 0.8763382 0.8460498 0.8671512 0.8673032 0.8716917 0.8667890 0.8612036 0.8584593 0.8568473 0.8742704 0.8809232 0.8719057 0.8731920 0.8540523 0.8569748 0.8585172 0.8651584 0.8726279 0.8381848 0.9002231 0.9007949 0.8775648 0.8878621 0.9028090 0.9100643 0.8664892 0.8824646 0.8402762 0.8541816 0.8650499 0.8725763 0.8821050 0.8903840 0.8573109 0.8747313 0.8781324 0.8920707 0.9119689 0.8937684 0.8860222 0.9060997 0.9052347 0.8888490 0.8765884 0.8633693 0.8671169 0.8489777 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.2115819 -2.6203095 0.1654589 -1.6606911 0.7100506 -0.1425172 0.0076016 0.0369150 -0.1415184 0.0032447 0.0958448 0.0538169 0.0117373 0.0079439 -0.1612669 0.0248357 0.1037413 0.1049685 0.0987704 -0.1259663 -0.0118729 0.0769928 0.0736711 0.0335454 0.0984348 0.0014772 0.0222943 0.0283951 -0.0042154 -0.1108979 0.0078848 -0.0109083 0.0118923 0.0005549 -0.0096896 -0.0015671 0.0051728 -0.0099928 -0.0014695 0.0129633 0.0067837 0.0096431 0.0054936 0.0101541 0.0151925 0.0211134 0.0006110 -0.0160035 -0.0184074 -0.0040800 0.0003710 -0.0032484 0.0210008 0.0094928 0.0075817 -0.0402186 0.0093988 0.0007781 -0.0005722 0.0026238 0.0079496 -0.0066209 0.0041009 -0.0060857 -0.0027187 0.0125690 0.0042284 0.0049934 -0.0346294 0.0067668 -0.0054088 0.0098271 0.0055698 0.0051056 0.0009994 0.0032704 -0.0104500 0.0005695 0.0121923 -0.0010528 -0.0092891 0.0096725 -0.0164802 -0.0126662 -0.0411899 -0.0015194 -0.0010066 0.0017865 0.0025786 0.0110870 -0.0063726 -0.0034380 0.0038394 0.0015156 0.0215797 0.0197173 -0.0146733 0.0023162 -0.0145067 -0.0025498 0.0070970 0.0055537 -0.0171702 -0.0291025 -0.0068419 0.0018335 0.0048197 0.0037849 0.0042110 -0.0012654 0.0017000 0.0114560 0.0107937 -0.0116789 0.0050658 -0.0007160 -0.0002605 0.0024143 -0.0001997 -0.0015179 -0.0025436 0.0000081 -0.0005039 0.0002942 0.0000765 -0.0007515 0.0007732 0.0005848 0.0005135 0.0015426 0.0004294 0.0009520 -0.0002909 0.0004536 0.0002295 0.0003879 -0.0002269 0.0012539 0.0001557 0.0001053 0.0002930 0.0009070 0.0004111 -0.0004499 0.0001609 -0.0015033 0.0002775 -0.0003495 0.0010068 0.0022348 -0.0008108 0.0006773 -0.0003879 -0.0000382 0.0009049 -0.0005192 -0.0006602 0.0027077 -0.0007378 0.0001381 0.0002699 0.0009756 0.0004236 0.0005045 -0.0009425 -0.0019939 0.0016522 -0.0000244 -0.0014067 0.0018926 -0.0018069 0.0024755 0.0006187 0.0034872 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1486.51 TCPU 1468.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1503.04 TCPU 1484.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1505.33 TCPU 1486.85 NUMERICALLY INTEGRATED DENSITY 446.9999998558 447.0000001030 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1509.99 TCPU 1491.49 CYC 36 ETOT(AU) -1.282322163200E+04 DETOT -2.64E+00 tst 1.53E-04 PX 1.92E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1517.42 TCPU 1498.90 DIIS TEST: 0.25398E+03 AT SCF CYCLE 36 - DIIS ACTIVE - HISTORY: 36 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1528.04 TCPU 1509.18 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1528.51 TCPU 1509.64 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.2643443 25.7361628 28.3188087 21.2605932 28.1026018 28.3404089 7.7023920 7.7388792 7.5193602 7.7379179 7.5951475 7.4252676 7.7279653 7.7447186 7.4902947 7.7677085 7.5962272 7.2881934 7.7030344 7.5894293 7.7263899 7.5226969 7.3884074 7.7433300 7.5502135 7.7379732 7.3013953 7.7217063 7.7222004 7.5357037 5.9343132 5.8970408 5.8934992 5.9621495 5.9077977 5.8720154 6.1437330 6.2070719 6.1434566 6.1797945 6.1328179 6.1409454 6.1588236 6.1943839 5.9072564 6.0693041 6.0740207 6.1604319 5.9493568 5.8911791 6.1083986 6.1407012 6.0101218 6.1448031 6.2162332 6.1000011 6.1620333 6.1244141 5.8998521 5.9095054 6.0228216 5.9215347 6.0999146 5.8907478 6.0423373 6.0305718 6.0306901 6.0745591 6.0227052 5.9064737 5.8936596 5.9538299 6.1698026 5.9033585 5.8892821 5.6716716 5.6409265 5.6245589 5.6747964 5.6163665 6.0458967 6.1995795 6.1443179 5.6402444 5.9964892 5.9411708 5.9370669 5.8869885 5.8946933 5.9187436 5.9196005 5.6719143 6.2121999 5.6119260 5.6881058 5.6543671 5.6002975 6.1582468 6.1715339 6.2182424 5.9656415 6.2002185 6.0245710 6.1653746 6.0332660 6.2067198 6.2211110 6.1906261 5.6250095 6.1712034 6.0459423 5.9942610 6.0743756 6.0137707 0.8357348 0.8725930 0.8482694 0.8602679 0.8746766 0.8595381 0.8283113 0.8660244 0.8770615 0.8380703 0.8586173 0.8704098 0.8496719 0.8764354 0.8460450 0.8672388 0.8676496 0.8712405 0.8660503 0.8608234 0.8592536 0.8571479 0.8742872 0.8805658 0.8718386 0.8728095 0.8544941 0.8570779 0.8585420 0.8654877 0.8724986 0.8380930 0.8998518 0.9006881 0.8782876 0.8879931 0.9031665 0.9101307 0.8664274 0.8824217 0.8403854 0.8544978 0.8647462 0.8720875 0.8822186 0.8901217 0.8576034 0.8748155 0.8780816 0.8916877 0.9116616 0.8935031 0.8858819 0.9071912 0.9050180 0.8887044 0.8765437 0.8632868 0.8679123 0.8490072 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.9216258 -2.6173849 0.1625119 -1.7022519 0.2769914 -0.1438715 0.0116488 0.0138898 -0.1451448 0.0037593 0.0983636 0.0522208 -0.0257044 0.0078758 -0.1594759 0.0244859 0.1096842 0.1022053 0.0363195 -0.1408958 -0.0136169 0.0759875 0.0726018 0.0371492 0.1040396 -0.0090010 0.0224557 0.0033910 -0.0043497 -0.1108524 0.0031601 -0.0112643 0.0145882 -0.0016862 -0.0097790 -0.0016573 0.0052147 -0.0099288 -0.0029115 0.0119312 0.0070842 0.0100152 0.0052435 0.0098059 0.0152845 0.0196054 -0.0032739 -0.0157330 -0.0172563 -0.0021192 0.0013177 -0.0032263 0.0198884 0.0049132 0.0081591 -0.0385075 0.0093544 0.0009980 -0.0031048 0.0028441 0.0015960 -0.0065060 0.0048880 -0.0062179 -0.0112888 0.0124240 0.0038078 0.0043013 -0.0366951 0.0063448 -0.0073600 0.0106860 0.0034765 0.0052092 0.0010084 0.0034460 -0.0173225 0.0000449 0.0063936 -0.0010042 -0.0089002 0.0096303 -0.0160178 -0.0127346 -0.0393517 -0.0014808 -0.0023159 -0.0021894 0.0044974 0.0118788 -0.0064569 -0.0082846 0.0038420 -0.0038186 0.0245795 0.0211971 -0.0149163 0.0024778 -0.0165874 -0.0027767 0.0058177 -0.0006212 -0.0222532 -0.0294029 -0.0068319 0.0018360 0.0048869 0.0033424 0.0056448 -0.0011813 0.0016847 0.0112695 0.0107130 -0.0147767 0.0051122 -0.0008501 -0.0001953 0.0023455 -0.0005195 -0.0016087 -0.0025788 -0.0002399 -0.0005527 0.0003451 -0.0000172 -0.0007499 0.0007047 0.0007139 0.0004404 0.0016497 0.0002586 0.0010914 0.0000382 0.0003844 -0.0001043 0.0003138 -0.0004372 0.0012633 0.0000967 0.0001126 0.0002905 0.0008583 0.0004490 -0.0007312 0.0001654 -0.0013598 0.0003779 -0.0002387 0.0004992 0.0021837 -0.0011157 0.0006119 -0.0003312 0.0000730 0.0010925 -0.0005044 -0.0008021 0.0026599 -0.0008406 0.0001527 0.0003520 0.0010169 0.0003761 0.0005225 -0.0009437 -0.0016845 0.0018939 -0.0004936 -0.0014326 0.0020222 -0.0017610 0.0024971 0.0002701 0.0036088 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1528.52 TCPU 1509.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1544.91 TCPU 1525.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1547.20 TCPU 1528.20 NUMERICALLY INTEGRATED DENSITY 446.9999998706 447.0000002210 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1551.97 TCPU 1532.95 CYC 37 ETOT(AU) -1.282192817792E+04 DETOT 1.29E+00 tst 2.65E-05 PX 1.68E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1558.55 TCPU 1539.51 DIIS TEST: 0.27271E+03 AT SCF CYCLE 37 - DIIS ACTIVE - HISTORY: 37 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1569.13 TCPU 1549.82 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1569.59 TCPU 1550.29 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.8723377 25.7588049 28.3197172 21.3392371 27.6959898 28.3275769 7.6959208 7.7150149 7.4984040 7.7287424 7.6117162 7.4213635 7.6896136 7.7516526 7.4665808 7.7701517 7.6113510 7.2844999 7.6432620 7.5710331 7.7181971 7.5357254 7.3788625 7.7481708 7.5657451 7.7297825 7.2818587 7.6955261 7.7289809 7.5263413 5.9284321 5.8964002 5.8978133 5.9592632 5.9047034 5.8721211 6.1401730 6.2077648 6.1437140 6.1792717 6.1286386 6.1418703 6.1587673 6.1974826 5.9105747 6.0671088 6.0721078 6.1646562 5.9397555 5.8960660 6.1091266 6.1406840 6.0118044 6.1434346 6.2171377 6.0941314 6.1619563 6.1207401 5.8961571 5.9061766 6.0148547 5.9241728 6.1009603 5.8915173 6.0392899 6.0283348 6.0331616 6.0716319 6.0138358 5.9098914 5.8919576 5.9592731 6.1682406 5.8981934 5.8857375 5.6734524 5.6324174 5.6288251 5.6733434 5.6142011 6.0527777 6.2006281 6.1402848 5.6420541 5.9860174 5.9435919 5.9334159 5.8850547 5.8985176 5.9150201 5.9164401 5.6663887 6.2099531 5.6069118 5.6936981 5.6559022 5.6004260 6.1604079 6.1737105 6.2167177 5.9643414 6.1982231 6.0200835 6.1653527 6.0293064 6.2043368 6.2191130 6.1947312 5.6263758 6.1718534 6.0425947 5.9965220 6.0750249 6.0169304 0.8357542 0.8723573 0.8486665 0.8599157 0.8733040 0.8600215 0.8284851 0.8659214 0.8774085 0.8380836 0.8581055 0.8694742 0.8497890 0.8753949 0.8464885 0.8671844 0.8667947 0.8707976 0.8677136 0.8609748 0.8586390 0.8565092 0.8737410 0.8801765 0.8727036 0.8724429 0.8546775 0.8566667 0.8585565 0.8652466 0.8729474 0.8382381 0.9002598 0.9008638 0.8778223 0.8878105 0.9033006 0.9094590 0.8671769 0.8825308 0.8394643 0.8537606 0.8646778 0.8722144 0.8832911 0.8899414 0.8573856 0.8746046 0.8774566 0.8910414 0.9128448 0.8943794 0.8851139 0.9061797 0.9050933 0.8882945 0.8765909 0.8631198 0.8664469 0.8495016 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.3214441 -2.5918774 0.1648055 -1.7464983 0.6781982 -0.1493879 0.0087171 0.0310966 -0.1466914 0.0044194 0.0945771 0.0531015 0.0126715 0.0076010 -0.1584178 0.0244583 0.1017697 0.1069656 0.0921875 -0.1290442 -0.0114430 0.0742008 0.0767238 0.0331428 0.0973017 0.0012996 0.0302214 0.0281781 -0.0045946 -0.1114402 0.0076343 -0.0117224 0.0123284 0.0002384 -0.0098752 -0.0014397 0.0053302 -0.0098431 -0.0013929 0.0136360 0.0067269 0.0097366 0.0076131 0.0097548 0.0148111 0.0218540 0.0007195 -0.0160708 -0.0127446 -0.0046898 0.0004558 -0.0033674 0.0217144 0.0088428 0.0077006 -0.0390377 0.0097349 0.0003534 -0.0006386 0.0028950 0.0076784 -0.0065352 0.0037796 -0.0062720 -0.0041091 0.0125892 0.0039800 0.0054026 -0.0365735 0.0066299 -0.0056519 0.0096508 0.0047803 0.0055101 0.0002761 0.0034862 -0.0112577 0.0002659 0.0107534 -0.0011021 -0.0084414 0.0104764 -0.0165854 -0.0125301 -0.0364427 -0.0014429 -0.0009439 0.0013120 0.0030477 0.0112090 -0.0075257 -0.0038098 0.0040658 -0.0006929 0.0221363 0.0196065 -0.0168566 0.0027452 -0.0144038 -0.0026292 0.0065254 0.0043872 -0.0176762 -0.0303604 -0.0066123 0.0019310 0.0047721 0.0039236 0.0025781 -0.0010831 0.0019162 0.0125392 0.0107539 -0.0129134 0.0050897 -0.0007432 -0.0002130 0.0023406 -0.0001664 -0.0016122 -0.0025663 -0.0000456 -0.0006060 0.0003333 -0.0000097 -0.0007534 0.0007077 0.0007252 0.0004411 0.0016879 0.0004861 0.0011038 -0.0003025 0.0004077 0.0001372 0.0003625 -0.0002814 0.0012464 0.0000963 0.0000905 0.0003171 0.0008439 0.0004633 -0.0005268 0.0002540 -0.0013424 0.0002220 -0.0002770 0.0008100 0.0021768 -0.0008825 0.0006718 -0.0003965 0.0000494 0.0010611 -0.0004833 -0.0006942 0.0027171 -0.0008225 0.0001641 0.0003209 0.0009872 0.0004062 0.0005360 -0.0009916 -0.0019385 0.0016416 -0.0000013 -0.0013618 0.0020302 -0.0017967 0.0024827 0.0005955 0.0036065 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1569.61 TCPU 1550.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1586.00 TCPU 1566.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1588.29 TCPU 1568.86 NUMERICALLY INTEGRATED DENSITY 446.9999998683 447.0000001804 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1593.00 TCPU 1573.55 CYC 38 ETOT(AU) -1.282356122708E+04 DETOT -1.63E+00 tst 3.94E-05 PX 1.52E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1600.52 TCPU 1581.06 DIIS TEST: 0.25152E+03 AT SCF CYCLE 38 - DIIS ACTIVE - HISTORY: 38 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1611.60 TCPU 1591.82 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1612.07 TCPU 1592.29 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.0338661 25.6374530 28.3127142 21.3534513 27.5883974 28.3344120 7.7085540 7.7132922 7.5353009 7.7374079 7.6019026 7.4204145 7.6833486 7.7407273 7.4792893 7.7666669 7.6089363 7.2832749 7.6325773 7.5753063 7.7299402 7.5354151 7.3763699 7.7479749 7.5552198 7.7300275 7.2804489 7.6918622 7.7228375 7.5407447 5.9288243 5.8981453 5.8934793 5.9614965 5.9085946 5.8716711 6.1455337 6.2086041 6.1414859 6.1748841 6.1345338 6.1420906 6.1540651 6.1940669 5.9072503 6.0674851 6.0686267 6.1583964 5.9396500 5.8917406 6.1083501 6.1420782 6.0081963 6.1393018 6.2164547 6.0962767 6.1644832 6.1263662 5.8977594 5.9122737 6.0139086 5.9203667 6.1017678 5.8911443 6.0321288 6.0318573 6.0280370 6.0756088 6.0344908 5.9045160 5.8913363 5.9544438 6.1741118 5.9043138 5.8936344 5.6729818 5.6354465 5.6242637 5.6689699 5.6184378 6.0447043 6.1975140 6.1478492 5.6359648 5.9868198 5.9390575 5.9366324 5.8825793 5.8958907 5.9221257 5.9204420 5.6701395 6.2142460 5.6032074 5.6862767 5.6524393 5.6037727 6.1586814 6.1688043 6.2223475 5.9667804 6.1950616 6.0192607 6.1702391 6.0371694 6.2091984 6.2243071 6.1883883 5.6239621 6.1733623 6.0473394 5.9893669 6.0721970 6.0221722 0.8359263 0.8739836 0.8478865 0.8598599 0.8736532 0.8605353 0.8275132 0.8670888 0.8783525 0.8374329 0.8597640 0.8702605 0.8494858 0.8759070 0.8460965 0.8664985 0.8679043 0.8706745 0.8663855 0.8619405 0.8577113 0.8566712 0.8747253 0.8805978 0.8715351 0.8736369 0.8535459 0.8563741 0.8576591 0.8660003 0.8738712 0.8376391 0.8990579 0.9008140 0.8775535 0.8881205 0.9032887 0.9099238 0.8650330 0.8824142 0.8399154 0.8538071 0.8653082 0.8729260 0.8813342 0.8907734 0.8568531 0.8737891 0.8785907 0.8923107 0.9124733 0.8943638 0.8862817 0.9060953 0.9058263 0.8895270 0.8778406 0.8626641 0.8671816 0.8484527 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.2010258 -2.6942547 0.1630284 -1.7602595 0.7768343 -0.1479003 0.0077331 0.0401728 -0.1274500 0.0036713 0.0979674 0.0534628 0.0114737 0.0077713 -0.1515496 0.0243614 0.1047647 0.1087328 0.1075855 -0.1241893 -0.0119086 0.0866526 0.0759534 0.0323354 0.0995002 0.0003500 0.0313493 0.0295402 -0.0048744 -0.1088236 0.0087283 -0.0115445 0.0119138 0.0005829 -0.0100107 -0.0013858 0.0055249 -0.0097898 -0.0017475 0.0140966 0.0067264 0.0096896 0.0077716 0.0098348 0.0149770 0.0224677 0.0002421 -0.0160604 -0.0089186 -0.0041879 0.0005909 -0.0033871 0.0221795 0.0088097 0.0077031 -0.0358762 0.0098718 0.0006104 0.0000890 0.0029645 0.0074340 -0.0066132 0.0040654 -0.0062472 -0.0027898 0.0127006 0.0042089 0.0054141 -0.0257228 0.0066591 -0.0056043 0.0098443 0.0092542 0.0052364 0.0016657 0.0035477 -0.0097124 0.0001807 0.0117445 -0.0015338 -0.0080994 0.0101004 -0.0164471 -0.0126465 -0.0317228 -0.0013441 -0.0007452 0.0021039 0.0027501 0.0110066 -0.0068059 -0.0032401 0.0039763 -0.0002140 0.0215235 0.0192262 -0.0166783 0.0031590 -0.0142052 -0.0025274 0.0075879 0.0055603 -0.0173666 -0.0240301 -0.0060835 0.0019313 0.0050412 0.0040086 0.0035133 -0.0011642 0.0018455 0.0122928 0.0106877 -0.0026016 0.0050377 -0.0005840 -0.0003087 0.0023098 -0.0001350 -0.0016433 -0.0026630 0.0000528 -0.0005667 0.0002626 0.0001207 -0.0006557 0.0006845 0.0007339 0.0004229 0.0016225 0.0004351 0.0011010 -0.0000071 0.0004456 0.0003038 0.0003716 -0.0002256 0.0012867 0.0002553 0.0001104 0.0002400 0.0008939 0.0003477 -0.0003557 0.0002327 -0.0013969 0.0003024 -0.0003512 0.0011054 0.0021990 -0.0008983 0.0006604 -0.0001058 0.0000719 0.0010302 -0.0005320 -0.0006257 0.0028631 -0.0007196 0.0001627 0.0002614 0.0008810 0.0004494 0.0005875 -0.0009454 -0.0019771 0.0016651 0.0000503 -0.0013187 0.0020642 -0.0018636 0.0023824 0.0007548 0.0034699 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1612.09 TCPU 1592.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1628.48 TCPU 1608.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1630.77 TCPU 1610.85 NUMERICALLY INTEGRATED DENSITY 446.9999998313 447.0000001678 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1635.44 TCPU 1615.50 CYC 39 ETOT(AU) -1.282388295397E+04 DETOT -3.22E-01 tst 2.56E-04 PX 3.41E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1642.73 TCPU 1622.78 DIIS TEST: 0.24663E+03 AT SCF CYCLE 39 - DIIS ACTIVE - HISTORY: 39 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1652.58 TCPU 1631.95 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1653.05 TCPU 1632.41 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.8982803 25.9145097 28.2943619 21.9297422 27.0469628 28.2961723 7.7066541 7.6757410 7.4945408 7.7434985 7.5985204 7.4251105 7.6398957 7.7329659 7.5078897 7.7641892 7.6056048 7.2862160 7.6075197 7.5715728 7.7149227 7.5049940 7.3896544 7.7476952 7.5600039 7.7219934 7.3165186 7.6377822 7.7279984 7.5424276 5.9258788 5.8973797 5.8948946 5.9623113 5.9094962 5.8732797 6.1477665 6.2095436 6.1409760 6.1810437 6.1348822 6.1425662 6.1662544 6.1962650 5.9090544 6.0720429 6.0707678 6.1595719 5.9672637 5.8906922 6.1096210 6.1432426 6.0245609 6.1411387 6.2183869 6.1067464 6.1709726 6.1270133 5.8950794 5.9128854 6.0118902 5.9216912 6.1030618 5.8949902 6.0323154 6.0365189 6.0294846 6.0800893 6.0102000 5.9061139 5.8885216 5.9541016 6.1670489 5.9041073 5.8907606 5.6719749 5.6304562 5.6319937 5.6652705 5.6225065 6.0295979 6.2027316 6.1480382 5.6325162 6.0109383 5.9414398 5.9349292 5.8829768 5.8967795 5.9235746 5.9163997 5.6701303 6.2142185 5.6072682 5.6867100 5.6549682 5.6080410 6.1512698 6.1709188 6.2219810 5.9657899 6.1937185 6.0207807 6.1610634 6.0239269 6.2076191 6.2255233 6.1917234 5.6335555 6.1667451 6.0463375 6.0012700 6.0734417 5.9993297 0.8348559 0.8751131 0.8472212 0.8594342 0.8738209 0.8598003 0.8274660 0.8680295 0.8779602 0.8365330 0.8606666 0.8710001 0.8487508 0.8765816 0.8453013 0.8657504 0.8675582 0.8701023 0.8673849 0.8623990 0.8555396 0.8550471 0.8739414 0.8803996 0.8726873 0.8738838 0.8525403 0.8554516 0.8568581 0.8663536 0.8740980 0.8365753 0.9005615 0.9016418 0.8757729 0.8866117 0.9021466 0.9096604 0.8663750 0.8823743 0.8387830 0.8531936 0.8635698 0.8723964 0.8823936 0.8913009 0.8556555 0.8728185 0.8778495 0.8919490 0.9129264 0.8940410 0.8849179 0.9075238 0.9067854 0.8889893 0.8779520 0.8618575 0.8687552 0.8472260 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.2389997 -2.4512972 0.1699139 -2.2356169 1.3039237 -0.1803653 0.0076823 0.0756300 -0.1555668 -0.0121153 0.0909905 0.0424002 0.0569663 -0.0039680 -0.1764405 0.0099504 0.0950606 0.0869890 0.1225275 -0.1205617 -0.0235460 0.0611672 0.0537007 0.0272022 0.0966173 0.0088067 0.0078647 0.0791482 -0.0010408 -0.1085256 0.0067595 -0.0131797 0.0117869 0.0013131 -0.0091762 -0.0019414 0.0060568 -0.0093613 -0.0018759 0.0088382 0.0064347 0.0095286 -0.0009244 0.0111046 0.0144259 0.0139561 -0.0008043 -0.0160986 -0.0249240 -0.0042059 0.0004038 -0.0019081 0.0088920 0.0077591 0.0076231 -0.0440436 0.0007553 0.0002103 0.0033977 0.0029198 0.0062075 -0.0057454 0.0038007 -0.0073195 0.0011860 0.0091767 0.0040256 -0.0010780 -0.0456959 0.0060446 -0.0025722 0.0123633 -0.0011630 0.0025064 0.0003571 0.0020877 -0.0020453 -0.0071605 0.0142044 -0.0071940 -0.0262345 0.0035045 -0.0163536 -0.0123964 -0.0441033 -0.0034938 0.0010397 0.0018190 0.0024928 0.0108033 -0.0101669 -0.0019423 0.0048693 -0.0069865 0.0211511 0.0184951 -0.0236757 -0.0024299 -0.0125437 -0.0039467 0.0102976 0.0096968 -0.0146532 -0.0323747 -0.0204501 -0.0010262 0.0051371 -0.0000045 0.0047713 -0.0084871 0.0025249 0.0022455 0.0088544 -0.0255629 0.0050917 -0.0006123 -0.0003071 0.0023245 -0.0000338 -0.0021492 -0.0026146 0.0000518 -0.0007986 0.0002745 0.0000913 -0.0007423 0.0006667 0.0005544 0.0003766 0.0015978 0.0009463 0.0009979 -0.0006620 0.0001227 0.0007776 0.0001353 -0.0001465 0.0011241 -0.0000132 0.0000072 0.0001105 0.0007637 0.0003193 -0.0000733 0.0000304 -0.0013973 0.0002741 -0.0003524 0.0017345 0.0019989 -0.0001144 0.0006247 -0.0006150 -0.0000831 0.0009986 -0.0006675 -0.0000436 0.0024503 -0.0009877 0.0000226 0.0002411 0.0008108 0.0004166 0.0004813 -0.0010991 -0.0021158 0.0016136 -0.0002958 -0.0013045 0.0019897 -0.0022831 0.0023175 0.0006673 0.0034311 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1653.06 TCPU 1632.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1669.60 TCPU 1648.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1671.89 TCPU 1651.10 NUMERICALLY INTEGRATED DENSITY 446.9999998257 446.9999998919 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1676.56 TCPU 1655.76 CYC 40 ETOT(AU) -1.282688862003E+04 DETOT -3.01E+00 tst 1.50E-04 PX 1.32E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1684.58 TCPU 1663.76 DIIS TEST: 0.19731E+03 AT SCF CYCLE 40 - DIIS ACTIVE - HISTORY: 40 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1693.90 TCPU 1672.82 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1694.37 TCPU 1673.28 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.7056563 25.8925142 28.2844458 21.6348501 26.9196818 27.8146859 7.7183292 7.6559886 7.5687089 7.7412232 7.6056182 7.4213188 7.6465147 7.6869976 7.5065364 7.7178471 7.6209566 7.2358781 7.5578086 7.5858985 7.7187684 7.5767825 7.3943877 7.7006291 7.5662333 7.7373493 7.3125642 7.6409074 7.7038122 7.5428344 5.9175942 5.9042977 5.8999965 5.9638025 5.9092641 5.8786443 6.1497431 6.2185995 6.1420281 6.1713462 6.1372028 6.1407536 6.1595116 6.2008380 5.9035254 6.0561332 6.0809095 6.1670323 5.9625510 5.8992749 6.1064741 6.1448560 6.0036082 6.1416409 6.2188867 6.1196296 6.1625049 6.1277711 5.8974302 5.9138129 6.0151804 5.9224685 6.1121718 5.8920468 6.0415711 6.0361792 6.0379082 6.0796771 6.0593568 5.9069472 5.8925487 5.9525147 6.1838357 5.9101080 5.8942809 5.6675132 5.6408533 5.6231569 5.6730112 5.6205137 6.0370728 6.1938812 6.1528667 5.6465719 6.0133012 5.9368686 5.9321095 5.8785876 5.9000253 5.9256367 5.9221536 5.6688846 6.2086099 5.6059191 5.7039939 5.6616222 5.6236865 6.1583179 6.1784383 6.2152905 5.9579082 6.1955411 6.0338251 6.1872241 6.0362351 6.2039592 6.2212681 6.1849973 5.6381007 6.1601487 6.0493297 5.9957813 6.0718727 6.0543273 0.8335140 0.8719365 0.8454048 0.8566814 0.8741933 0.8634853 0.8249488 0.8654684 0.8812050 0.8355964 0.8573490 0.8713122 0.8467798 0.8768974 0.8427624 0.8642826 0.8661283 0.8675195 0.8658027 0.8583640 0.8572753 0.8552742 0.8730021 0.8776604 0.8712643 0.8712255 0.8541493 0.8562556 0.8556126 0.8631425 0.8754924 0.8360919 0.8993073 0.8980909 0.8768447 0.8862682 0.9020482 0.9081840 0.8652073 0.8801818 0.8383941 0.8544497 0.8626488 0.8685361 0.8813139 0.8888633 0.8564099 0.8740050 0.8771754 0.8892549 0.9134448 0.8917733 0.8838745 0.9098129 0.9040773 0.8878339 0.8802037 0.8604714 0.8681078 0.8455485 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 2.5818756 -2.4214419 0.1719223 -1.9581359 1.4409729 -0.6283025 -0.0024589 0.0868522 -0.1074723 -0.0003482 0.1045480 0.0459148 0.0809677 -0.0412080 -0.0980184 -0.0152100 0.0921229 0.1321438 0.1654847 -0.0958533 -0.0260006 0.0973902 0.0699155 -0.0250232 0.0913105 0.0045035 0.0707995 0.0780691 -0.0215984 -0.1031803 0.0109206 -0.0091125 0.0090960 0.0017295 -0.0113148 -0.0014289 0.0072857 -0.0076383 -0.0024169 0.0199287 0.0038865 0.0075956 0.0159925 0.0091109 0.0109855 0.0321558 -0.0020307 -0.0175083 0.0314726 -0.0022584 -0.0036287 -0.0036920 0.0294864 0.0070121 0.0054271 -0.0007723 0.0142135 -0.0016968 0.0046625 -0.0000855 0.0048541 -0.0075938 0.0000634 -0.0094480 0.0089572 0.0108512 0.0054426 0.0043257 -0.0098603 0.0048311 -0.0006130 0.0121828 0.0102734 0.0042833 0.0020845 -0.0059045 0.0014916 -0.0065462 0.0056529 -0.0044601 -0.0206048 0.0085127 -0.0183691 -0.0067870 0.0172877 -0.0032915 0.0011649 0.0040982 -0.0008881 0.0091834 -0.0022727 -0.0022112 0.0058671 -0.0009643 0.0101714 0.0123284 -0.0103714 0.0014216 -0.0058062 -0.0056355 0.0110657 0.0126170 -0.0043851 -0.0115625 -0.0147572 0.0014695 0.0049098 0.0034278 -0.0001655 -0.0114945 0.0050630 0.0100322 0.0071284 0.0062995 0.0048987 -0.0006575 -0.0003077 0.0023409 0.0008836 -0.0008693 -0.0026632 0.0000991 0.0000374 0.0003187 0.0000947 -0.0003683 0.0006137 0.0010636 0.0003717 0.0015797 0.0010337 0.0010197 0.0002970 0.0003797 0.0009283 0.0001100 -0.0001161 0.0010592 0.0005666 0.0001017 0.0002120 0.0009616 0.0003917 0.0000174 0.0003842 -0.0012693 0.0001619 -0.0002081 0.0016901 0.0016994 -0.0001834 0.0003363 0.0004663 0.0001496 0.0014920 -0.0006086 -0.0000411 0.0027531 -0.0006599 0.0001950 0.0003482 0.0008256 0.0005243 0.0005025 -0.0005781 -0.0021017 0.0013116 0.0002457 -0.0010922 0.0021820 -0.0008890 0.0020021 0.0012906 0.0034048 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1694.38 TCPU 1673.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1710.80 TCPU 1689.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1713.09 TCPU 1691.88 NUMERICALLY INTEGRATED DENSITY 446.9999997396 447.0000003788 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1717.77 TCPU 1696.54 CYC 41 ETOT(AU) -1.282735260091E+04 DETOT -4.64E-01 tst 5.50E-04 PX 1.78E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1725.41 TCPU 1704.16 DIIS TEST: 0.20598E+03 AT SCF CYCLE 41 - DIIS ACTIVE - HISTORY: 41 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1736.48 TCPU 1714.77 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1736.94 TCPU 1715.23 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.0898165 25.6444982 28.2568943 21.9359644 27.0463371 28.1997923 7.7066912 7.6646433 7.5177589 7.7520324 7.5973955 7.4288011 7.6414349 7.7339028 7.5064627 7.7583239 7.6103716 7.2779058 7.5856579 7.5735857 7.7329959 7.5197297 7.4082345 7.7375059 7.5544235 7.7284299 7.3115900 7.6400474 7.7168678 7.5428993 5.9215799 5.9053992 5.8967317 5.9635366 5.9100855 5.8802014 6.1494500 6.2147045 6.1428732 6.1806200 6.1369577 6.1421656 6.1653644 6.2010055 5.9079038 6.0720660 6.0811458 6.1645396 5.9647288 5.8935961 6.1089202 6.1436765 6.0233052 6.1431184 6.2182579 6.1127698 6.1715350 6.1277135 5.8982840 5.9163510 6.0191031 5.9234874 6.1076436 5.8934057 6.0351484 6.0384496 6.0357962 6.0855676 6.0316810 5.9094610 5.8920113 5.9483577 6.1695239 5.9124845 5.8921360 5.6765556 5.6363916 5.6333001 5.6643030 5.6244429 6.0524884 6.2003929 6.1525678 5.6425381 6.0066567 5.9393653 5.9341079 5.8813932 5.8991845 5.9238960 5.9242091 5.6674531 6.2092723 5.6089691 5.6937597 5.6572280 5.6179490 6.1602676 6.1736266 6.2158841 5.9556945 6.1911816 6.0264310 6.1696170 6.0460703 6.2035643 6.2205755 6.1904079 5.6302551 6.1694591 6.0504339 6.0048392 6.0753867 6.0240099 0.8333253 0.8712620 0.8444658 0.8567974 0.8733264 0.8628579 0.8245116 0.8650294 0.8794753 0.8348499 0.8569268 0.8711430 0.8472159 0.8758631 0.8427200 0.8637842 0.8664108 0.8662188 0.8672964 0.8587449 0.8592734 0.8569264 0.8732692 0.8764997 0.8730364 0.8705338 0.8554928 0.8562649 0.8554067 0.8628261 0.8743117 0.8355158 0.9012914 0.8979086 0.8782981 0.8868497 0.9029507 0.9078573 0.8675192 0.8802836 0.8397429 0.8551483 0.8628452 0.8684984 0.8834461 0.8881328 0.8579850 0.8740258 0.8776271 0.8880429 0.9125161 0.8928590 0.8843877 0.9094471 0.9042451 0.8864648 0.8782283 0.8598265 0.8684849 0.8455383 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.1694123 -2.6768233 0.1880442 -2.2500095 1.3150695 -0.2541822 0.0094041 0.0798852 -0.1210025 -0.0118531 0.1051996 0.0437073 0.0590938 -0.0036061 -0.1560921 0.0120916 0.1040422 0.0942012 0.1319678 -0.1084028 -0.0130193 0.0960138 0.0507111 0.0224012 0.1005748 0.0092941 0.0180751 0.0804716 -0.0098999 -0.1078741 0.0084034 -0.0119845 0.0112751 0.0009824 -0.0109419 -0.0021699 0.0062754 -0.0091400 -0.0022855 0.0095625 0.0066327 0.0099283 0.0007594 0.0093763 0.0142049 0.0155885 -0.0010715 -0.0152998 -0.0127615 -0.0034279 0.0004907 -0.0039283 0.0116306 0.0072872 0.0078078 -0.0330519 0.0034006 0.0006347 0.0035662 0.0021805 0.0058125 -0.0074245 0.0041808 -0.0073193 0.0037531 0.0095050 0.0058167 -0.0006328 -0.0211067 0.0064693 -0.0025480 0.0128125 0.0129002 0.0019263 0.0029737 0.0022077 -0.0040839 -0.0060425 0.0141530 -0.0072356 -0.0086728 0.0031585 -0.0156448 -0.0083678 -0.0308894 -0.0023242 0.0009424 0.0024602 0.0013087 0.0107975 -0.0066346 -0.0025709 0.0061142 -0.0049560 0.0207270 0.0172208 -0.0223440 0.0039060 -0.0104830 -0.0040847 0.0108205 0.0102103 -0.0113127 -0.0210256 -0.0063635 -0.0000880 0.0059429 0.0002481 0.0042516 -0.0026601 0.0043008 0.0019947 0.0083357 0.0025729 0.0047087 -0.0006627 -0.0005763 0.0021164 0.0000637 -0.0016477 -0.0028885 -0.0000096 -0.0007147 0.0000603 0.0000884 -0.0007570 0.0005092 0.0003920 0.0003344 0.0014963 0.0007193 0.0009445 0.0001394 0.0001072 0.0007205 0.0004450 -0.0001696 0.0011747 0.0003362 -0.0001189 0.0000206 0.0007071 0.0001498 -0.0001998 -0.0000875 -0.0014282 -0.0000129 -0.0005060 0.0017761 0.0019951 -0.0001921 0.0004597 0.0002081 -0.0004137 0.0009412 -0.0005240 -0.0000671 0.0027524 -0.0007159 -0.0000390 0.0001218 0.0007513 0.0003064 0.0004204 -0.0009082 -0.0019579 0.0015725 -0.0002313 -0.0013653 0.0020410 -0.0019570 0.0020728 0.0006267 0.0030429 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1736.96 TCPU 1715.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1753.38 TCPU 1731.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1755.67 TCPU 1733.80 NUMERICALLY INTEGRATED DENSITY 446.9999997957 447.0000000311 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1760.38 TCPU 1738.49 CYC 42 ETOT(AU) -1.282739931901E+04 DETOT -4.67E-02 tst 4.37E-04 PX 1.63E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1769.19 TCPU 1747.28 DIIS TEST: 0.19287E+03 AT SCF CYCLE 42 - DIIS ACTIVE - HISTORY: 42 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1781.70 TCPU 1759.34 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1782.17 TCPU 1759.81 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.1473912 25.6691295 28.2698066 21.8690193 27.0924483 28.1830742 7.7027361 7.6637524 7.5147180 7.7488528 7.5992065 7.4296827 7.6546879 7.7369170 7.4979078 7.7586100 7.6075700 7.2633195 7.5648636 7.5752804 7.7305572 7.5204235 7.4176643 7.7374819 7.5548645 7.7343101 7.3087683 7.6403716 7.7185139 7.5409892 5.9178893 5.9067916 5.8975423 5.9631664 5.9098167 5.8833111 6.1508995 6.2142792 6.1443327 6.1798109 6.1363343 6.1422467 6.1622948 6.2034467 5.9081110 6.0657448 6.0831746 6.1677637 5.9575401 5.8943479 6.1111512 6.1426642 6.0213424 6.1448606 6.2199140 6.1067664 6.1693518 6.1269101 5.8993447 5.9154088 6.0196425 5.9235834 6.1085331 5.8945891 6.0361208 6.0378256 6.0379005 6.0849867 6.0314758 5.9115171 5.8933968 5.9495051 6.1692801 5.9120760 5.8912758 5.6783835 5.6374666 5.6336513 5.6664830 5.6247496 6.0547548 6.1990351 6.1536138 5.6441148 5.9987540 5.9406694 5.9335913 5.8803266 5.8990264 5.9223266 5.9234518 5.6668033 6.2089673 5.6106145 5.6953203 5.6586760 5.6180273 6.1594892 6.1739522 6.2129717 5.9548276 6.1912058 6.0284590 6.1685000 6.0438628 6.2008793 6.2202624 6.1905966 5.6286521 6.1677764 6.0509032 6.0072917 6.0767026 6.0254553 0.8325317 0.8704725 0.8438634 0.8562527 0.8733692 0.8636828 0.8236738 0.8640746 0.8800068 0.8342387 0.8559982 0.8711456 0.8464792 0.8755373 0.8421102 0.8632447 0.8658810 0.8655811 0.8670498 0.8574351 0.8590143 0.8566926 0.8727330 0.8762332 0.8728486 0.8694135 0.8553667 0.8558541 0.8549736 0.8622234 0.8745660 0.8347984 0.9015619 0.8967722 0.8782590 0.8859922 0.9027697 0.9073601 0.8677830 0.8793362 0.8389971 0.8547956 0.8620888 0.8678192 0.8834322 0.8873468 0.8577929 0.8737668 0.8770408 0.8875150 0.9126598 0.8925482 0.8841670 0.9103614 0.9038145 0.8858792 0.8789504 0.8590159 0.8683164 0.8447314 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.1182117 -2.6533558 0.1757762 -2.1961409 1.2718938 -0.2705410 0.0084172 0.0769175 -0.1215375 -0.0115949 0.1060730 0.0452623 0.0477967 -0.0051259 -0.1511519 0.0119089 0.1042392 0.1066131 0.1454765 -0.1090297 -0.0153675 0.0975484 0.0515127 0.0204626 0.1007697 0.0053128 0.0256944 0.0792623 -0.0101892 -0.1081045 0.0092502 -0.0116523 0.0113125 0.0012615 -0.0108343 -0.0021731 0.0060292 -0.0091810 -0.0025683 0.0123764 0.0064023 0.0099202 0.0033425 0.0091626 0.0140478 0.0205123 -0.0016520 -0.0157173 -0.0080921 -0.0034560 0.0000391 -0.0041411 0.0162293 0.0070283 0.0073729 -0.0314106 0.0063922 0.0005087 0.0031148 0.0023762 0.0050849 -0.0072093 0.0037288 -0.0073357 0.0041203 0.0101965 0.0063027 -0.0006678 -0.0203595 0.0065483 -0.0034810 0.0123369 0.0130666 0.0023499 0.0029825 0.0016271 -0.0044019 -0.0052764 0.0112469 -0.0066717 -0.0092265 0.0035225 -0.0163013 -0.0081994 -0.0268199 -0.0019044 0.0010305 0.0034541 0.0015999 0.0110895 -0.0068176 -0.0026440 0.0057667 -0.0039843 0.0200032 0.0170310 -0.0218547 0.0037739 -0.0104257 -0.0040941 0.0102370 0.0101984 -0.0109964 -0.0210653 -0.0070035 0.0004344 0.0059308 0.0000948 0.0037872 -0.0028642 0.0044018 0.0025849 0.0083914 0.0032789 0.0049726 -0.0006054 -0.0003665 0.0022942 0.0002458 -0.0018288 -0.0027020 -0.0000335 -0.0007333 0.0002329 0.0001920 -0.0004886 0.0006287 0.0006840 0.0003797 0.0015718 0.0006735 0.0010545 0.0002068 0.0001502 0.0007388 0.0004359 -0.0002085 0.0012767 0.0004739 -0.0001177 0.0001171 0.0008067 0.0002422 -0.0001735 0.0000037 -0.0012407 -0.0000776 -0.0003568 0.0016608 0.0020136 -0.0003828 0.0005612 0.0002343 -0.0003827 0.0008911 -0.0005711 -0.0001736 0.0029364 -0.0005806 0.0000821 0.0002289 0.0007724 0.0004267 0.0006112 -0.0009266 -0.0019783 0.0016555 -0.0001441 -0.0012876 0.0021715 -0.0020653 0.0021737 0.0009360 0.0032798 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1782.18 TCPU 1759.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1798.66 TCPU 1776.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1800.95 TCPU 1778.44 NUMERICALLY INTEGRATED DENSITY 446.9999998064 447.0000001314 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1805.63 TCPU 1783.10 CYC 43 ETOT(AU) -1.282715334223E+04 DETOT 2.46E-01 tst 1.24E-05 PX 1.71E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1813.72 TCPU 1791.16 DIIS TEST: 0.19899E+03 AT SCF CYCLE 43 - DIIS ACTIVE - HISTORY: 43 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1823.50 TCPU 1800.44 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1823.96 TCPU 1800.90 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.9915952 26.0712607 28.2673711 21.9518083 27.0886542 27.7211747 7.6975913 7.6637984 7.5296631 7.7433024 7.6066610 7.4272374 7.6679982 7.7022016 7.5402088 7.7186936 7.6039615 7.2678933 7.5488565 7.5872984 7.7016409 7.5464588 7.4287116 7.6960042 7.5676470 7.7317741 7.3528999 7.6322751 7.7101265 7.5425936 5.9148075 5.9089828 5.9016692 5.9618093 5.9081362 5.8854857 6.1502816 6.2148117 6.1473950 6.1844404 6.1323661 6.1433466 6.1723895 6.2055954 5.9098501 6.0650677 6.0864849 6.1708207 5.9942100 5.8980661 6.1125245 6.1427658 6.0276247 6.1489237 6.2206774 6.1360085 6.1697061 6.1245824 5.8986971 5.9082600 6.0203521 5.9268971 6.1059296 5.8927001 6.0438491 6.0357770 6.0411944 6.0816342 6.0473925 5.9128940 5.8947319 5.9512450 6.1745596 5.9089187 5.8882527 5.6682358 5.6375177 5.6304648 5.6649237 5.6246588 6.0452833 6.2007924 6.1492767 5.6447064 6.0421244 5.9411130 5.9311871 5.8818130 5.8987650 5.9204281 5.9262233 5.6642615 6.2082489 5.6127598 5.6925063 5.6600825 5.6245137 6.1559929 6.1804609 6.2053400 5.9534586 6.1932912 6.0361637 6.1821455 6.0296671 6.1959055 6.2183916 6.1938682 5.6366018 6.1561727 6.0492620 6.0138126 6.0746725 6.0424618 0.8315583 0.8691393 0.8442804 0.8553049 0.8740423 0.8630119 0.8243823 0.8631068 0.8791071 0.8349316 0.8549087 0.8713738 0.8459535 0.8761914 0.8411732 0.8633398 0.8658623 0.8655051 0.8678442 0.8558579 0.8590627 0.8557234 0.8723074 0.8753983 0.8739649 0.8681498 0.8560109 0.8563885 0.8551786 0.8612863 0.8732313 0.8346952 0.9026368 0.8965253 0.8777041 0.8846358 0.9022563 0.9064728 0.8695293 0.8788096 0.8393487 0.8550712 0.8611505 0.8658574 0.8847071 0.8864854 0.8582096 0.8745091 0.8767316 0.8863097 0.9120865 0.8916265 0.8832748 0.9117266 0.9038251 0.8850189 0.8780880 0.8588152 0.8687226 0.8445623 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.2530751 -2.2735990 0.1790745 -2.2502611 1.2832612 -0.7208895 0.0081540 0.0770160 -0.0994249 -0.0139876 0.1016699 0.0361078 0.0653423 -0.0485439 -0.1227461 -0.0327910 0.0925764 0.1008360 0.1435379 -0.0979736 -0.0346591 0.1115942 0.0483137 -0.0251548 0.0966688 0.0090339 0.0428016 0.0815889 -0.0220466 -0.1029056 0.0094421 -0.0099033 0.0115365 0.0014152 -0.0108909 -0.0022229 0.0078573 -0.0069616 -0.0023280 0.0108539 0.0054235 0.0097294 0.0053117 0.0097960 0.0109544 0.0165945 -0.0012856 -0.0160433 0.0110241 -0.0015903 -0.0020062 -0.0026736 0.0124555 0.0074558 0.0076109 -0.0082905 0.0043260 -0.0002106 0.0034945 -0.0005843 0.0057127 -0.0068934 0.0020112 -0.0101942 0.0087662 0.0075064 0.0057879 -0.0012364 -0.0029324 0.0047042 -0.0022385 0.0127518 0.0159394 0.0019718 0.0029801 -0.0078851 0.0005992 -0.0124738 0.0135899 -0.0081751 -0.0265936 0.0026815 -0.0162661 -0.0076951 0.0009492 -0.0048692 0.0010020 0.0041148 -0.0000975 0.0109016 -0.0035703 -0.0020103 0.0056778 -0.0029857 0.0178603 0.0173279 -0.0137838 0.0000973 -0.0052836 -0.0071304 0.0101645 0.0119884 -0.0040091 -0.0077940 -0.0188093 -0.0007376 0.0055191 -0.0001908 0.0065672 -0.0152561 0.0042041 0.0014848 0.0045818 0.0149793 0.0050230 -0.0006371 -0.0003239 0.0021454 0.0004233 -0.0013411 -0.0027309 -0.0000595 -0.0002283 0.0002611 0.0001550 -0.0004324 0.0006280 0.0008207 0.0002783 0.0015148 0.0008694 0.0008916 0.0004040 0.0000391 0.0007256 -0.0001041 -0.0001433 0.0010257 0.0006031 -0.0000258 0.0001273 0.0007928 0.0002121 -0.0001602 0.0000437 -0.0013762 -0.0000625 -0.0003642 0.0017117 0.0014661 -0.0002291 0.0001772 0.0004363 -0.0003729 0.0010037 -0.0007207 -0.0000712 0.0024575 -0.0005068 0.0000732 0.0001665 0.0007284 0.0005114 0.0004684 -0.0006500 -0.0020765 0.0014798 0.0000199 -0.0012885 0.0020002 -0.0013681 0.0020499 0.0010129 0.0032555 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1823.98 TCPU 1800.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1840.61 TCPU 1817.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1842.95 TCPU 1819.74 NUMERICALLY INTEGRATED DENSITY 446.9999997066 447.0000000642 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1847.63 TCPU 1824.41 CYC 44 ETOT(AU) -1.282845832969E+04 DETOT -1.30E+00 tst 4.16E-04 PX 1.49E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1855.87 TCPU 1832.63 DIIS TEST: 0.18109E+03 AT SCF CYCLE 44 - DIIS ACTIVE - HISTORY: 44 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1869.15 TCPU 1845.40 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1869.62 TCPU 1845.86 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.9945818 26.0692409 28.2724946 21.9391200 27.1081586 27.7162524 7.6973985 7.6658545 7.5298009 7.7435614 7.6074115 7.4263508 7.6721047 7.7028445 7.5390482 7.7184405 7.6039201 7.2629572 7.5431721 7.5869163 7.7020787 7.5471145 7.4285459 7.6956790 7.5676712 7.7325263 7.3508585 7.6322444 7.7102352 7.5420378 5.9141608 5.9089122 5.9011927 5.9617783 5.9085058 5.8849788 6.1501390 6.2151058 6.1474717 6.1839626 6.1324881 6.1431019 6.1722262 6.2061315 5.9090537 6.0633942 6.0869773 6.1715577 5.9938178 5.8979295 6.1131312 6.1428017 6.0262795 6.1491333 6.2208187 6.1363690 6.1693420 6.1246894 5.8988618 5.9083920 6.0204816 5.9266278 6.1062526 5.8925883 6.0440300 6.0357221 6.0417869 6.0819578 6.0475483 5.9125032 5.8947738 5.9512619 6.1745628 5.9091317 5.8884805 5.6686388 5.6385027 5.6301914 5.6654973 5.6246202 6.0467316 6.2008126 6.1493176 5.6453477 6.0420286 5.9404831 5.9310264 5.8817648 5.8985219 5.9208099 5.9260044 5.6642479 6.2083942 5.6126694 5.6933404 5.6603918 5.6248880 6.1563255 6.1807078 6.2052950 5.9531953 6.1932892 6.0363522 6.1824419 6.0299298 6.1958697 6.2184172 6.1938213 5.6368506 6.1564492 6.0496050 6.0142751 6.0753337 6.0432249 0.8316299 0.8689503 0.8443043 0.8551805 0.8742800 0.8624610 0.8242438 0.8628578 0.8787042 0.8348575 0.8548181 0.8713900 0.8458259 0.8762581 0.8412038 0.8632223 0.8657068 0.8653914 0.8676126 0.8555962 0.8588480 0.8555524 0.8722882 0.8752860 0.8738355 0.8680723 0.8559144 0.8564382 0.8550355 0.8611543 0.8728990 0.8346332 0.9024511 0.8965307 0.8775388 0.8845287 0.9020876 0.9062976 0.8692657 0.8786415 0.8392200 0.8549682 0.8609496 0.8652757 0.8845373 0.8864821 0.8580915 0.8745603 0.8765872 0.8861022 0.9118072 0.8915222 0.8832148 0.9118649 0.9038158 0.8848840 0.8777545 0.8588375 0.8686698 0.8444134 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.2506555 -2.2739642 0.1747838 -2.2372447 1.2648307 -0.7254455 0.0080829 0.0752075 -0.0993474 -0.0141334 0.1012905 0.0367125 0.0619334 -0.0482900 -0.1212401 -0.0326076 0.0927082 0.1040384 0.1475298 -0.0979453 -0.0348176 0.1114581 0.0484833 -0.0249592 0.0965351 0.0080258 0.0446285 0.0812568 -0.0220939 -0.1027592 0.0100304 -0.0097557 0.0115456 0.0013839 -0.0108184 -0.0022227 0.0078556 -0.0069832 -0.0022733 0.0116560 0.0054284 0.0096574 0.0059695 0.0098978 0.0109008 0.0180350 -0.0014008 -0.0160937 0.0123070 -0.0015213 -0.0020466 -0.0026555 0.0138377 0.0073601 0.0075462 -0.0076300 0.0050131 -0.0002740 0.0033769 -0.0006353 0.0055091 -0.0069187 0.0020113 -0.0102015 0.0087875 0.0076638 0.0056094 -0.0012977 -0.0028572 0.0047010 -0.0023692 0.0125027 0.0158492 0.0019640 0.0030956 -0.0079036 0.0003501 -0.0122738 0.0127885 -0.0078128 -0.0262736 0.0028315 -0.0163481 -0.0078282 0.0020672 -0.0048598 0.0012064 0.0043191 -0.0001345 0.0108154 -0.0031768 -0.0019459 0.0054643 -0.0026746 0.0175878 0.0172594 -0.0132935 0.0001924 -0.0053113 -0.0069599 0.0101289 0.0120474 -0.0039233 -0.0076953 -0.0184104 -0.0006040 0.0056137 -0.0002861 0.0066880 -0.0149709 0.0039291 0.0015161 0.0045839 0.0149031 0.0050395 -0.0005906 -0.0003086 0.0022528 0.0005158 -0.0012853 -0.0026975 0.0000848 -0.0002495 0.0002698 0.0002075 -0.0003984 0.0006064 0.0009157 0.0003643 0.0015372 0.0009713 0.0009356 0.0004865 0.0001221 0.0008325 0.0000460 -0.0001393 0.0009836 0.0006224 -0.0000637 0.0001040 0.0007541 0.0002767 -0.0001031 0.0001329 -0.0013731 -0.0000080 -0.0004075 0.0018193 0.0015505 -0.0001640 0.0001897 0.0004632 -0.0002596 0.0011396 -0.0006768 0.0001170 0.0025226 -0.0004768 0.0000201 0.0002030 0.0006882 0.0005488 0.0004551 -0.0006249 -0.0019959 0.0015513 0.0000481 -0.0012819 0.0020528 -0.0013329 0.0020720 0.0011738 0.0033025 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1869.64 TCPU 1845.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1886.02 TCPU 1862.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1888.31 TCPU 1864.42 NUMERICALLY INTEGRATED DENSITY 446.9999997140 447.0000000940 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1892.99 TCPU 1869.08 CYC 45 ETOT(AU) -1.282838412457E+04 DETOT 7.42E-02 tst 1.14E-06 PX 6.41E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1901.17 TCPU 1877.24 DIIS TEST: 0.18270E+03 AT SCF CYCLE 45 - DIIS ACTIVE - HISTORY: 45 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1910.21 TCPU 1885.78 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1910.68 TCPU 1886.25 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.0059674 26.0704090 28.2736746 21.9134484 27.1212794 27.7160260 7.6972184 7.6664101 7.5304389 7.7433603 7.6069689 7.4265087 7.6746391 7.7026339 7.5386577 7.7181990 7.6030515 7.2623446 7.5417186 7.5876778 7.7021059 7.5458009 7.4303469 7.6956240 7.5669217 7.7332649 7.3506924 7.6331062 7.7100906 7.5429432 5.9137218 5.9093605 5.9010354 5.9618681 5.9087636 5.8857528 6.1506460 6.2149683 6.1475344 6.1833497 6.1326652 6.1431922 6.1715308 6.2060306 5.9090293 6.0622840 6.0868396 6.1716608 5.9930066 5.8977271 6.1133320 6.1425946 6.0259101 6.1491758 6.2210723 6.1356032 6.1689877 6.1248862 5.8993428 5.9085057 6.0207270 5.9264585 6.1061383 5.8928358 6.0437126 6.0357228 6.0418032 6.0818535 6.0480195 5.9127268 5.8951297 5.9511969 6.1744085 5.9094829 5.8887265 5.6689620 5.6389897 5.6301570 5.6656544 5.6246653 6.0463767 6.2004916 6.1496669 5.6451140 6.0410095 5.9405681 5.9311445 5.8816721 5.8983149 5.9207733 5.9263118 5.6642100 6.2088284 5.6127394 5.6931925 5.6602973 5.6251935 6.1563032 6.1805035 6.2051845 5.9531534 6.1932022 6.0365985 6.1822110 6.0295843 6.1957033 6.2187682 6.1937154 5.6363471 6.1561724 6.0500190 6.0144052 6.0753205 6.0427742 0.8315899 0.8688879 0.8442537 0.8552161 0.8742872 0.8625034 0.8242089 0.8627423 0.8787514 0.8348028 0.8547488 0.8713513 0.8458408 0.8762034 0.8412153 0.8632460 0.8656385 0.8654216 0.8676128 0.8554796 0.8588895 0.8555505 0.8722323 0.8753583 0.8738806 0.8680114 0.8558915 0.8564311 0.8550541 0.8611449 0.8729410 0.8345567 0.9025468 0.8963987 0.8776615 0.8844790 0.9020554 0.9063676 0.8693133 0.8785972 0.8391908 0.8549420 0.8608819 0.8653038 0.8845645 0.8864483 0.8580655 0.8745451 0.8765653 0.8861597 0.9117431 0.8915965 0.8832868 0.9118853 0.9037740 0.8848426 0.8777990 0.8588395 0.8686351 0.8444199 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.2401424 -2.2728615 0.1730429 -2.2206189 1.2521997 -0.7256648 0.0080915 0.0741304 -0.0993728 -0.0141983 0.1011490 0.0372231 0.0589550 -0.0484079 -0.1202784 -0.0324901 0.0927701 0.1061153 0.1498825 -0.0979854 -0.0353247 0.1116480 0.0485452 -0.0251754 0.0966850 0.0072959 0.0459222 0.0808359 -0.0220263 -0.1026539 0.0101949 -0.0096870 0.0115474 0.0013880 -0.0108193 -0.0022505 0.0078772 -0.0069642 -0.0023007 0.0122997 0.0053992 0.0096760 0.0064591 0.0099589 0.0109253 0.0190942 -0.0013950 -0.0160620 0.0131669 -0.0014926 -0.0020167 -0.0026337 0.0147139 0.0073484 0.0075280 -0.0071464 0.0054683 -0.0002762 0.0032493 -0.0007288 0.0055142 -0.0068966 0.0019871 -0.0101833 0.0088583 0.0078200 0.0056031 -0.0013603 -0.0028430 0.0046956 -0.0025491 0.0124140 0.0159048 0.0020025 0.0030968 -0.0079297 0.0002810 -0.0120214 0.0124662 -0.0075357 -0.0264192 0.0029157 -0.0163898 -0.0077584 0.0028808 -0.0048040 0.0011630 0.0044199 -0.0001484 0.0107978 -0.0030707 -0.0020338 0.0053703 -0.0026815 0.0176137 0.0172671 -0.0129942 0.0001812 -0.0052596 -0.0069519 0.0100270 0.0120326 -0.0038914 -0.0076645 -0.0185192 -0.0004973 0.0055813 -0.0003089 0.0067132 -0.0151016 0.0037824 0.0016132 0.0046962 0.0149197 0.0050071 -0.0006255 -0.0003221 0.0022267 0.0005363 -0.0012625 -0.0027000 0.0000388 -0.0002455 0.0002674 0.0001772 -0.0003930 0.0006045 0.0009365 0.0003621 0.0015424 0.0009256 0.0009230 0.0004787 0.0001275 0.0008195 0.0000100 -0.0001329 0.0009801 0.0006217 -0.0000793 0.0001203 0.0007858 0.0002802 -0.0001541 0.0001253 -0.0013908 -0.0000006 -0.0003991 0.0017795 0.0015360 -0.0001816 0.0001748 0.0004700 -0.0002644 0.0011092 -0.0006756 0.0000588 0.0024909 -0.0004752 0.0000208 0.0001926 0.0007256 0.0005517 0.0004559 -0.0006232 -0.0020182 0.0015239 0.0000277 -0.0012754 0.0020171 -0.0013099 0.0020930 0.0012005 0.0033019 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1910.69 TCPU 1886.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1927.09 TCPU 1902.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1929.38 TCPU 1904.81 NUMERICALLY INTEGRATED DENSITY 446.9999997123 447.0000001080 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1934.07 TCPU 1909.48 CYC 46 ETOT(AU) -1.282828694122E+04 DETOT 9.72E-02 tst 7.81E-07 PX 4.78E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1941.93 TCPU 1917.32 DIIS TEST: 0.18443E+03 AT SCF CYCLE 46 - DIIS ACTIVE - HISTORY: 46 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1951.52 TCPU 1926.52 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1952.00 TCPU 1927.00 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 25.0333414 26.0704265 28.2730170 21.8642617 27.1080285 27.7180941 7.6969587 7.6645451 7.5320075 7.7427325 7.6055080 7.4284116 7.6722528 7.7012280 7.5408183 7.7183719 7.6021268 7.2740647 7.5506885 7.5899904 7.7012820 7.5425411 7.4341675 7.6957555 7.5652966 7.7331379 7.3550207 7.6344917 7.7096709 7.5453736 5.9148642 5.9103854 5.9003791 5.9620097 5.9092805 5.8873103 6.1515179 6.2142816 6.1475708 6.1823560 6.1328575 6.1436491 6.1710310 6.2045273 5.9092357 6.0624064 6.0857534 6.1706478 5.9941624 5.8969768 6.1132571 6.1421801 6.0276358 6.1490374 6.2213279 6.1351431 6.1689209 6.1251525 5.9000748 5.9087076 6.0212634 5.9258022 6.1054038 5.8934677 6.0432950 6.0357848 6.0406925 6.0813940 6.0489472 5.9128570 5.8954527 5.9506286 6.1744132 5.9100496 5.8893462 5.6692335 5.6393196 5.6309621 5.6654170 5.6252299 6.0456302 6.2001682 6.1501282 5.6440932 6.0409748 5.9407240 5.9317308 5.8829083 5.8979952 5.9206783 5.9269911 5.6648584 6.2093210 5.6132039 5.6922829 5.6599130 5.6268947 6.1566862 6.1801543 6.2054226 5.9533350 6.1931691 6.0369053 6.1818727 6.0287334 6.1957348 6.2195338 6.1937132 5.6353788 6.1561154 6.0504940 6.0150892 6.0745202 6.0415978 0.8318501 0.8689725 0.8444314 0.8553900 0.8740181 0.8625648 0.8244071 0.8627599 0.8787633 0.8350110 0.8548601 0.8712098 0.8460575 0.8760227 0.8414052 0.8633627 0.8656111 0.8654729 0.8677215 0.8555296 0.8588906 0.8556912 0.8721637 0.8754780 0.8739209 0.8680120 0.8558729 0.8564721 0.8551422 0.8613500 0.8729988 0.8347529 0.9026415 0.8963205 0.8781208 0.8846249 0.9020224 0.9065192 0.8692247 0.8785070 0.8393529 0.8549060 0.8609701 0.8656095 0.8844998 0.8864593 0.8581639 0.8745197 0.8765976 0.8862710 0.9114893 0.8917888 0.8834304 0.9112588 0.9036199 0.8850049 0.8778567 0.8589042 0.8684118 0.8445745 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.2165658 -2.2729868 0.1726213 -2.2005316 1.2632584 -0.7241779 0.0082353 0.0748288 -0.0991084 -0.0143131 0.1017436 0.0375434 0.0588358 -0.0489100 -0.1203263 -0.0323826 0.0932029 0.1035255 0.1469457 -0.0979447 -0.0358052 0.1125129 0.0483404 -0.0252798 0.0973294 0.0068155 0.0454717 0.0808229 -0.0219994 -0.1025809 0.0098391 -0.0097414 0.0115538 0.0013175 -0.0108222 -0.0023042 0.0078495 -0.0069642 -0.0023379 0.0119904 0.0054089 0.0097163 0.0062072 0.0100058 0.0109823 0.0184578 -0.0015109 -0.0159550 0.0127750 -0.0014408 -0.0019682 -0.0025807 0.0138720 0.0072253 0.0075604 -0.0071183 0.0049066 -0.0001981 0.0032935 -0.0008004 0.0053434 -0.0068708 0.0020599 -0.0101561 0.0087946 0.0078347 0.0056768 -0.0014052 -0.0026810 0.0046886 -0.0025429 0.0123922 0.0161133 0.0019937 0.0031678 -0.0080017 0.0005101 -0.0119463 0.0125883 -0.0074680 -0.0268178 0.0028770 -0.0163203 -0.0076744 0.0026412 -0.0047955 0.0011489 0.0041294 -0.0001782 0.0108260 -0.0030528 -0.0022142 0.0054433 -0.0031535 0.0175563 0.0173040 -0.0129830 0.0000837 -0.0053021 -0.0069005 0.0101633 0.0119532 -0.0039987 -0.0075793 -0.0187865 -0.0004709 0.0056113 -0.0003368 0.0069623 -0.0154049 0.0038633 0.0015594 0.0046870 0.0151831 0.0049637 -0.0006277 -0.0003448 0.0022061 0.0005165 -0.0012976 -0.0027117 0.0000145 -0.0002553 0.0002486 0.0001573 -0.0004241 0.0005818 0.0009288 0.0003411 0.0015307 0.0009373 0.0009023 0.0004695 0.0001422 0.0008254 0.0000187 -0.0001253 0.0009471 0.0006290 -0.0000832 0.0001348 0.0007838 0.0002745 -0.0001658 0.0001052 -0.0014202 -0.0000263 -0.0003673 0.0017179 0.0015303 -0.0001731 0.0001552 0.0005134 -0.0002756 0.0010850 -0.0006748 0.0000500 0.0024553 -0.0004581 0.0000246 0.0001942 0.0007208 0.0005501 0.0004437 -0.0005864 -0.0020750 0.0014990 0.0000016 -0.0012642 0.0019757 -0.0013378 0.0020620 0.0011810 0.0032895 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1952.04 TCPU 1927.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1968.41 TCPU 1943.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1970.70 TCPU 1945.55 NUMERICALLY INTEGRATED DENSITY 446.9999997017 447.0000000878 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1975.41 TCPU 1950.24 CYC 47 ETOT(AU) -1.282818228667E+04 DETOT 1.05E-01 tst 2.98E-06 PX 4.50E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1982.87 TCPU 1957.68 DIIS TEST: 0.18528E+03 AT SCF CYCLE 47 - DIIS ACTIVE - HISTORY: 47 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1993.27 TCPU 1967.57 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1993.74 TCPU 1968.05 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.6105984 26.1513828 28.1398995 22.0294293 27.4083189 27.7390364 7.6873066 7.6651907 7.5345996 7.7200720 7.5981592 7.4310542 7.6840358 7.6938439 7.5440397 7.7175354 7.5936005 7.2497251 7.5802554 7.6009213 7.6753220 7.5305969 7.4344839 7.6967588 7.5606582 7.7187679 7.3587866 7.6771542 7.7133543 7.5558406 5.9070916 5.9119492 5.8984169 5.9642896 5.9122322 5.8931026 6.1567870 6.2131592 6.1466526 6.1869557 6.1355537 6.1449367 6.1731648 6.2045310 5.9112524 6.0644255 6.0826905 6.1721745 6.0005214 5.8937944 6.1156064 6.1406005 6.0301911 6.1507343 6.2242895 6.1323606 6.1711094 6.1286496 5.9036854 5.9096867 6.0186629 5.9255162 6.1068190 5.8969560 6.0452606 6.0395453 6.0388876 6.0766415 6.0529186 5.9143463 5.8988918 5.9497659 6.1737432 5.9110149 5.8917787 5.6741217 5.6430280 5.6313739 5.6637117 5.6305354 6.0319063 6.1971485 6.1539038 5.6358906 6.0473166 5.9420078 5.9342251 5.8775500 5.8974146 5.9215118 5.9281620 5.6668121 6.2106999 5.6112242 5.6844311 5.6593310 5.6300695 6.1505474 6.1778242 6.2062342 5.9561850 6.1948773 6.0404096 6.1758681 6.0169912 6.1942001 6.2216244 6.1889820 5.6347035 6.1502272 6.0539639 6.0147213 6.0743029 6.0375230 0.8309861 0.8688829 0.8428776 0.8556891 0.8753646 0.8625759 0.8237593 0.8619490 0.8783055 0.8337392 0.8545811 0.8718893 0.8455757 0.8764023 0.8406447 0.8624640 0.8652063 0.8662085 0.8672179 0.8550696 0.8591559 0.8554341 0.8710117 0.8766634 0.8741033 0.8675356 0.8551966 0.8552735 0.8542294 0.8614021 0.8732987 0.8330494 0.9028992 0.8955110 0.8780547 0.8830722 0.9012507 0.9079911 0.8703374 0.8775835 0.8389529 0.8544332 0.8600048 0.8669787 0.8849262 0.8858943 0.8575790 0.8731031 0.8759107 0.8877173 0.9117167 0.8916578 0.8833633 0.9140997 0.9030728 0.8847462 0.8783545 0.8574562 0.8705726 0.8433854 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.6100231 -2.2145063 0.2878803 -2.3038520 0.9699991 -0.7054357 0.0141853 0.0728829 -0.1088116 -0.0029923 0.1019847 0.0329206 0.0433591 -0.0503208 -0.1356480 -0.0363681 0.0930681 0.0984846 0.1102793 -0.1045241 -0.0297419 0.1057614 0.0526951 -0.0267188 0.1001317 0.0191139 0.0276309 0.0417049 -0.0180039 -0.1017316 0.0091203 -0.0103194 0.0141154 0.0014945 -0.0105063 -0.0015275 0.0081105 -0.0067810 -0.0015169 0.0102797 0.0053740 0.0098580 0.0018155 0.0103956 0.0110860 0.0141829 -0.0003289 -0.0158519 0.0035594 -0.0011163 -0.0021525 -0.0020628 0.0124880 0.0079312 0.0082121 -0.0112133 0.0046483 -0.0003954 0.0016130 -0.0001624 0.0061832 -0.0061879 0.0019132 -0.0101306 0.0045374 0.0065844 0.0053294 0.0019090 -0.0062734 0.0050349 -0.0038403 0.0134111 0.0131630 0.0022701 0.0022719 -0.0079586 -0.0016757 -0.0124788 0.0119693 -0.0095651 -0.0339721 0.0038887 -0.0158665 -0.0077233 -0.0060324 -0.0053362 0.0003911 0.0039357 0.0008522 0.0121053 -0.0036776 -0.0038168 0.0054033 -0.0031422 0.0189806 0.0174355 -0.0156466 -0.0016609 -0.0063710 -0.0070552 0.0101212 0.0087850 -0.0064859 -0.0095239 -0.0240142 -0.0011017 0.0054575 0.0022899 0.0074343 -0.0201840 0.0040674 0.0036584 0.0043319 0.0109244 0.0050773 -0.0006342 -0.0002850 0.0022759 0.0003876 -0.0013182 -0.0026171 -0.0000217 -0.0003019 0.0003258 0.0001367 -0.0004180 0.0006269 0.0009954 0.0003959 0.0015882 0.0008838 0.0007079 0.0005777 -0.0000067 0.0004808 -0.0000472 -0.0001507 0.0007295 0.0004565 -0.0000506 0.0001506 0.0007979 0.0003549 -0.0001604 0.0000112 -0.0014128 0.0000040 -0.0003878 0.0016501 0.0014542 -0.0004525 0.0003056 0.0003473 -0.0001564 0.0013397 -0.0006792 -0.0003315 0.0021044 -0.0006182 0.0000308 0.0003025 0.0007836 0.0005337 0.0003331 -0.0007875 -0.0019288 0.0016358 0.0000206 -0.0010843 0.0018961 -0.0013520 0.0021789 0.0011362 0.0034680 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1993.76 TCPU 1968.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2010.48 TCPU 1984.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2012.77 TCPU 1986.96 NUMERICALLY INTEGRATED DENSITY 446.9999996915 446.9999999253 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2017.43 TCPU 1991.61 CYC 48 ETOT(AU) -1.282827894804E+04 DETOT -9.67E-02 tst 6.68E-05 PX 5.78E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2025.83 TCPU 1999.98 DIIS TEST: 0.18981E+03 AT SCF CYCLE 48 - DIIS ACTIVE - HISTORY: 48 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2037.42 TCPU 2010.58 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2037.89 TCPU 2011.04 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.2221742 26.1455366 28.2150166 22.0445970 27.6026569 27.7420089 7.6883937 7.6797452 7.5389467 7.7257385 7.5984890 7.4295722 7.7077563 7.6954554 7.5462356 7.7163345 7.5922019 7.2356882 7.5783606 7.6028356 7.6846728 7.5354445 7.4370459 7.6960940 7.5610279 7.7329988 7.3558003 7.6925805 7.7137459 7.5559189 5.9066185 5.9112249 5.8987871 5.9642346 5.9120777 5.8924162 6.1560513 6.2137081 6.1476472 6.1873087 6.1352491 6.1452777 6.1742831 6.2058308 5.9111157 6.0632849 6.0834285 6.1743264 5.9994030 5.8941097 6.1161850 6.1405178 6.0269667 6.1510845 6.2253698 6.1333568 6.1720137 6.1288659 5.9043575 5.9095366 6.0195097 5.9264847 6.1063387 5.8955595 6.0452926 6.0393180 6.0403084 6.0787439 6.0540917 5.9148461 5.8992545 5.9497015 6.1743389 5.9106378 5.8922969 5.6760443 5.6440872 5.6304230 5.6642389 5.6311101 6.0314507 6.1985763 6.1527945 5.6374921 6.0493207 5.9413022 5.9341299 5.8768780 5.8964595 5.9209390 5.9293934 5.6664856 6.2118807 5.6125257 5.6856176 5.6583851 5.6286544 6.1509786 6.1783796 6.2064366 5.9557236 6.1955455 6.0415905 6.1761693 6.0166429 6.1951187 6.2220342 6.1916929 5.6353614 6.1497845 6.0542826 6.0150072 6.0748030 6.0392973 0.8306911 0.8688046 0.8425819 0.8554880 0.8759222 0.8622618 0.8234354 0.8618253 0.8780972 0.8336294 0.8545063 0.8721689 0.8452488 0.8768911 0.8403652 0.8624965 0.8657398 0.8667024 0.8663221 0.8549164 0.8598054 0.8555885 0.8713905 0.8770015 0.8737643 0.8675230 0.8555694 0.8555469 0.8541690 0.8612839 0.8729538 0.8329023 0.9022951 0.8957203 0.8779973 0.8831165 0.9017594 0.9082271 0.8699558 0.8779257 0.8392647 0.8548404 0.8602282 0.8669754 0.8845390 0.8859999 0.8579122 0.8735755 0.8761001 0.8879578 0.9116762 0.8909415 0.8828462 0.9151257 0.9034545 0.8845710 0.8781368 0.8573923 0.8709743 0.8434273 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.9818403 -2.2200727 0.2143746 -2.3083690 0.7812236 -0.7018897 0.0130174 0.0584561 -0.1078649 -0.0078036 0.1013382 0.0335029 0.0219232 -0.0502363 -0.1348864 -0.0366693 0.0944399 0.1041437 0.1045929 -0.1074698 -0.0408326 0.1045421 0.0494484 -0.0254439 0.1013583 0.0034756 0.0284413 0.0268586 -0.0173392 -0.1013283 0.0094583 -0.0101879 0.0148221 0.0006076 -0.0103320 -0.0021716 0.0083273 -0.0066692 -0.0019099 0.0113543 0.0055825 0.0097447 0.0019400 0.0105524 0.0111060 0.0157158 -0.0007261 -0.0159593 0.0039638 -0.0004494 -0.0021266 -0.0020203 0.0139766 0.0077957 0.0080767 -0.0109278 0.0056149 -0.0004039 0.0005565 -0.0008578 0.0059150 -0.0062510 0.0020052 -0.0101399 0.0033440 0.0067046 0.0047983 -0.0000615 -0.0066409 0.0044761 -0.0051675 0.0128179 0.0119870 0.0021942 0.0024479 -0.0083404 -0.0033268 -0.0123306 0.0116780 -0.0104218 -0.0349972 0.0033767 -0.0158944 -0.0078093 -0.0055924 -0.0052917 -0.0001238 0.0037121 0.0016282 0.0118505 -0.0038065 -0.0044516 0.0044443 -0.0038740 0.0198903 0.0180157 -0.0155596 -0.0019669 -0.0066587 -0.0068893 0.0087760 0.0077093 -0.0072738 -0.0095139 -0.0246121 -0.0008444 0.0052833 0.0004000 0.0077093 -0.0203398 0.0028307 0.0026973 0.0044323 0.0096805 0.0051043 -0.0005647 -0.0003133 0.0022993 0.0003853 -0.0013345 -0.0026991 0.0000604 -0.0002970 0.0002316 0.0002216 -0.0003367 0.0006181 0.0009957 0.0004020 0.0014859 0.0007024 0.0006187 0.0007101 -0.0000440 0.0002397 -0.0000554 -0.0002389 0.0007972 0.0004998 -0.0000258 0.0000261 0.0006849 0.0002603 -0.0002241 0.0000872 -0.0014023 0.0000984 -0.0004630 0.0015183 0.0014852 -0.0007980 0.0001700 0.0002571 -0.0003353 0.0013795 -0.0007208 -0.0004684 0.0023613 -0.0006366 0.0000021 0.0001304 0.0006425 0.0005083 0.0004552 -0.0007468 -0.0017297 0.0018653 0.0001677 -0.0012043 0.0019723 -0.0012695 0.0020957 0.0012597 0.0032594 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2037.90 TCPU 2011.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2054.28 TCPU 2027.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2056.56 TCPU 2029.60 NUMERICALLY INTEGRATED DENSITY 446.9999997226 446.9999999689 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2061.23 TCPU 2034.26 CYC 49 ETOT(AU) -1.282742231005E+04 DETOT 8.57E-01 tst 2.21E-04 PX 6.21E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2069.75 TCPU 2042.75 DIIS TEST: 0.20068E+03 AT SCF CYCLE 49 - DIIS ACTIVE - HISTORY: 49 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2083.02 TCPU 2055.49 SPIN LOCKING: NO ENERGY GAP COMPUTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2083.49 TCPU 2055.95 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 24.2062848 26.1439084 28.2192400 22.0453897 27.6066304 27.7438705 7.6888899 7.6808385 7.5396368 7.7259063 7.5987455 7.4296230 7.7083592 7.6957125 7.5465632 7.7167229 7.5926108 7.2359232 7.5789003 7.6024798 7.6847900 7.5359358 7.4367058 7.6964459 7.5615244 7.7333618 7.3558724 7.6926012 7.7140863 7.5558492 5.9069179 5.9111533 5.8983535 5.9641852 5.9122841 5.8922314 6.1563891 6.2138682 6.1474995 6.1872764 6.1354501 6.1452891 6.1743327 6.2057968 5.9108159 6.0632978 6.0832610 6.1743869 5.9992542 5.8938564 6.1161168 6.1404922 6.0266940 6.1509631 6.2253618 6.1333743 6.1721026 6.1291749 5.9045169 5.9096740 6.0194520 5.9262780 6.1066508 5.8953333 6.0452510 6.0394110 6.0401903 6.0791279 6.0545533 5.9147329 5.8992862 5.9495091 6.1743697 5.9105682 5.8928974 5.6758942 5.6447631 5.6303194 5.6639924 5.6314585 6.0307615 6.1984725 6.1532524 5.6373355 6.0493444 5.9409026 5.9343828 5.8766142 5.8961463 5.9208928 5.9295281 5.6667472 6.2120275 5.6121296 5.6850454 5.6579548 5.6286714 6.1508825 6.1783648 6.2069031 5.9557261 6.1956534 6.0415978 6.1761530 6.0164141 6.1954582 6.2222879 6.1916273 5.6355097 6.1498336 6.0544712 6.0149815 6.0748469 6.0395008 0.8306501 0.8689525 0.8425643 0.8555764 0.8760603 0.8622428 0.8232551 0.8618952 0.8781971 0.8335696 0.8546783 0.8721935 0.8451923 0.8768513 0.8404196 0.8622704 0.8657496 0.8668230 0.8661860 0.8550056 0.8596774 0.8556056 0.8713293 0.8770514 0.8737937 0.8677334 0.8553719 0.8554196 0.8539870 0.8613941 0.8729572 0.8328798 0.9021575 0.8956468 0.8779665 0.8831297 0.9016280 0.9081486 0.8697084 0.8777942 0.8393073 0.8547039 0.8602383 0.8672800 0.8844835 0.8861038 0.8578037 0.8733020 0.8761380 0.8880711 0.9116409 0.8909743 0.8829651 0.9151727 0.9034418 0.8847573 0.8782618 0.8571776 0.8711063 0.8431202 SUMMED SPIN DENSITY 0.00000000 TOTAL ATOMIC SPINS : 3.9957711 -2.2210426 0.2106121 -2.3089417 0.7769946 -0.6999054 0.0128287 0.0578162 -0.1075027 -0.0081491 0.1010279 0.0334389 0.0212691 -0.0503741 -0.1347809 -0.0367437 0.0941477 0.1039598 0.1042140 -0.1073724 -0.0412477 0.1043228 0.0493957 -0.0254539 0.1011207 0.0028756 0.0283975 0.0266551 -0.0172962 -0.1012349 0.0093358 -0.0102651 0.0148665 0.0007748 -0.0102490 -0.0020918 0.0081738 -0.0067714 -0.0019158 0.0113565 0.0055362 0.0097526 0.0018665 0.0104763 0.0111461 0.0157095 -0.0008317 -0.0160148 0.0041055 -0.0003959 -0.0021915 -0.0019746 0.0139545 0.0078578 0.0080132 -0.0109604 0.0054994 -0.0004257 0.0004986 -0.0009503 0.0058463 -0.0062203 0.0019257 -0.0100704 0.0032951 0.0067476 0.0046988 -0.0002346 -0.0067827 0.0045161 -0.0051388 0.0128815 0.0118697 0.0021647 0.0022485 -0.0084686 -0.0034579 -0.0123068 0.0117410 -0.0105498 -0.0351154 0.0033970 -0.0160482 -0.0078184 -0.0055103 -0.0052578 -0.0002625 0.0038180 0.0016787 0.0118561 -0.0037603 -0.0044529 0.0043814 -0.0036786 0.0200125 0.0180761 -0.0154732 -0.0019806 -0.0066665 -0.0069203 0.0087880 0.0076293 -0.0073101 -0.0094907 -0.0248073 -0.0009902 0.0052198 0.0002665 0.0074908 -0.0204425 0.0027309 0.0025910 0.0043978 0.0095020 0.0051417 -0.0005767 -0.0002904 0.0023128 0.0003836 -0.0013339 -0.0026143 0.0000411 -0.0002860 0.0002856 0.0002195 -0.0003212 0.0006788 0.0010415 0.0004138 0.0015106 0.0007352 0.0005710 0.0007351 -0.0000259 0.0002465 -0.0000406 -0.0002183 0.0007449 0.0004471 -0.0000261 0.0000634 0.0007353 0.0003126 -0.0002312 0.0000887 -0.0013707 0.0001235 -0.0004180 0.0015267 0.0015093 -0.0007729 0.0001945 0.0002738 -0.0002866 0.0013928 -0.0007422 -0.0004836 0.0022006 -0.0006020 -0.0000054 0.0001743 0.0007078 0.0005195 0.0003971 -0.0007700 -0.0016684 0.0018872 0.0000800 -0.0012088 0.0019503 -0.0013151 0.0021644 0.0012354 0.0033196 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2083.50 TCPU 2055.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2099.81 TCPU 2072.21 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE -7.5526053457610E+03 ::: EXT EL-SPHEROPOLE 8.7977033419895E+01 ::: BIELET ZONE E-E 1.3321702204405E+04 ::: TOTAL E-E 5.8570738920641E+03 ::: TOTAL E-N + N-E -3.0465853017910E+04 ::: TOTAL N-N -6.2431906928318E+01 ::: KINETIC ENERGY 1.2844234516161E+04 ::: PSEUDO TOTAL ENERGY -1.1826976516613E+04 ::: VIRIAL COEFFICIENT 1.0412325928466E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2102.10 TCPU 2074.50 NUMERICALLY INTEGRATED DENSITY 446.9999997222 446.9999999663 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2106.88 TCPU 2079.25 CYC 50 ETOT(AU) -1.282738644112E+04 DETOT 3.59E-02 tst 3.85E-07 PX 6.21E-02 == SCF ENDED - TOO MANY CYCLES E(AU) -1.2827386441116E+04 CYCLES 50 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.00000+(PBE EXCH)*1.00000+PBE CORR TOTAL ENERGY(DFT)(AU)( 50) -1.2827386441116E+04 DE 3.6E-02 tester 3.8E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 2106.96 TCPU 2079.32 EIGENVECTORS IN FORTRAN UNIT 8 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 2108.97 TCPU 2081.26 EEEEEEEEEE TERMINATION DATE 19 03 2025 TIME 13:47:16.5