slurmstepd: error: spank: required plugin pbs_nodefile.so: task_init() failed with rc=3000
slurmstepd: error: spank: required plugin pbs_nodefile.so: task_init() failed with rc=3000
[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/zen2-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       420541   node5167.dodrio.os  0
[0] MPI startup(): 1       420542   node5167.dodrio.os  1
[0] MPI startup(): 2       420543   node5167.dodrio.os  2
[0] MPI startup(): 3       420544   node5167.dodrio.os  3
[0] MPI startup(): 4       420545   node5167.dodrio.os  4
[0] MPI startup(): 5       420546   node5167.dodrio.os  5
[0] MPI startup(): 6       420547   node5167.dodrio.os  6
[0] MPI startup(): 7       420548   node5167.dodrio.os  7
[0] MPI startup(): 8       420549   node5167.dodrio.os  8
[0] MPI startup(): 9       420550   node5167.dodrio.os  9
[0] MPI startup(): 10      420551   node5167.dodrio.os  10
[0] MPI startup(): 11      420552   node5167.dodrio.os  11
[0] MPI startup(): 12      420553   node5167.dodrio.os  12
[0] MPI startup(): 13      420554   node5167.dodrio.os  13
[0] MPI startup(): 14      420555   node5167.dodrio.os  14
[0] MPI startup(): 15      420556   node5167.dodrio.os  15
[0] MPI startup(): 16      420557   node5167.dodrio.os  16
[0] MPI startup(): 17      420558   node5167.dodrio.os  17
[0] MPI startup(): 18      420559   node5167.dodrio.os  18
[0] MPI startup(): 19      420560   node5167.dodrio.os  19
[0] MPI startup(): 20      420561   node5167.dodrio.os  20
[0] MPI startup(): 21      420562   node5167.dodrio.os  21
[0] MPI startup(): 22      420563   node5167.dodrio.os  22
[0] MPI startup(): 23      420565   node5167.dodrio.os  23
[0] MPI startup(): 24      420567   node5167.dodrio.os  24
[0] MPI startup(): 25      420569   node5167.dodrio.os  25
[0] MPI startup(): 26      420571   node5167.dodrio.os  26
[0] MPI startup(): 27      420573   node5167.dodrio.os  27
[0] MPI startup(): 28      420574   node5167.dodrio.os  28
[0] MPI startup(): 29      420575   node5167.dodrio.os  29
[0] MPI startup(): 30      420576   node5167.dodrio.os  30
[0] MPI startup(): 31      420577   node5167.dodrio.os  31
[0] MPI startup(): 32      420578   node5167.dodrio.os  32
[0] MPI startup(): 33      420579   node5167.dodrio.os  33
[0] MPI startup(): 34      420580   node5167.dodrio.os  34
[0] MPI startup(): 35      420581   node5167.dodrio.os  35
[0] MPI startup(): 36      420582   node5167.dodrio.os  36
[0] MPI startup(): 37      420583   node5167.dodrio.os  37
[0] MPI startup(): 38      420584   node5167.dodrio.os  38
[0] MPI startup(): 39      420585   node5167.dodrio.os  39
[0] MPI startup(): 40      420586   node5167.dodrio.os  40
[0] MPI startup(): 41      420587   node5167.dodrio.os  41
[0] MPI startup(): 42      420588   node5167.dodrio.os  42
[0] MPI startup(): 43      420589   node5167.dodrio.os  43
[0] MPI startup(): 44      420590   node5167.dodrio.os  44
[0] MPI startup(): 45      420591   node5167.dodrio.os  45
[0] MPI startup(): 46      420592   node5167.dodrio.os  46
[0] MPI startup(): 47      420593   node5167.dodrio.os  47
[0] MPI startup(): 48      420594   node5167.dodrio.os  48
[0] MPI startup(): 49      420595   node5167.dodrio.os  49
[0] MPI startup(): 50      420596   node5167.dodrio.os  50
[0] MPI startup(): 51      420597   node5167.dodrio.os  51
[0] MPI startup(): 52      420598   node5167.dodrio.os  52
[0] MPI startup(): 53      420599   node5167.dodrio.os  53
[0] MPI startup(): 54      420600   node5167.dodrio.os  54
[0] MPI startup(): 55      420601   node5167.dodrio.os  55
[0] MPI startup(): 56      420602   node5167.dodrio.os  56
[0] MPI startup(): 57      420603   node5167.dodrio.os  57
[0] MPI startup(): 58      420604   node5167.dodrio.os  58
[0] MPI startup(): 59      420605   node5167.dodrio.os  59
[0] MPI startup(): 60      420606   node5167.dodrio.os  60
[0] MPI startup(): 61      420607   node5167.dodrio.os  61
[0] MPI startup(): 62      420608   node5167.dodrio.os  62
[0] MPI startup(): 63      420609   node5167.dodrio.os  63
[0] MPI startup(): 64      420610   node5167.dodrio.os  64
[0] MPI startup(): 65      420611   node5167.dodrio.os  65
[0] MPI startup(): 66      420612   node5167.dodrio.os  66
[0] MPI startup(): 67      420613   node5167.dodrio.os  67
[0] MPI startup(): 68      420614   node5167.dodrio.os  68
[0] MPI startup(): 69      420615   node5167.dodrio.os  69
[0] MPI startup(): 70      420616   node5167.dodrio.os  70
[0] MPI startup(): 71      420617   node5167.dodrio.os  71
[0] MPI startup(): 72      420618   node5167.dodrio.os  72
[0] MPI startup(): 73      420619   node5167.dodrio.os  73
[0] MPI startup(): 74      420620   node5167.dodrio.os  74
[0] MPI startup(): 75      420621   node5167.dodrio.os  75
[0] MPI startup(): 76      420622   node5167.dodrio.os  76
[0] MPI startup(): 77      420623   node5167.dodrio.os  77
[0] MPI startup(): 78      420624   node5167.dodrio.os  78
[0] MPI startup(): 79      420625   node5167.dodrio.os  79
[0] MPI startup(): 80      420626   node5167.dodrio.os  80
[0] MPI startup(): 81      420627   node5167.dodrio.os  81
[0] MPI startup(): 82      420628   node5167.dodrio.os  82
[0] MPI startup(): 83      420629   node5167.dodrio.os  83
[0] MPI startup(): 84      420630   node5167.dodrio.os  84
[0] MPI startup(): 85      420631   node5167.dodrio.os  85
[0] MPI startup(): 86      420632   node5167.dodrio.os  86
[0] MPI startup(): 87      420633   node5167.dodrio.os  87
[0] MPI startup(): 88      420634   node5167.dodrio.os  88
[0] MPI startup(): 89      420635   node5167.dodrio.os  89
[0] MPI startup(): 90      420636   node5167.dodrio.os  90
[0] MPI startup(): 91      420637   node5167.dodrio.os  91
[0] MPI startup(): 92      420638   node5167.dodrio.os  92
[0] MPI startup(): 93      420639   node5167.dodrio.os  93
[0] MPI startup(): 94      420640   node5167.dodrio.os  94
[0] MPI startup(): 95      420641   node5167.dodrio.os  95
[0] MPI startup(): 96      420642   node5167.dodrio.os  96
[0] MPI startup(): 97      420643   node5167.dodrio.os  97
[0] MPI startup(): 98      420644   node5167.dodrio.os  98
[0] MPI startup(): 99      420645   node5167.dodrio.os  99
[0] MPI startup(): 100     420646   node5167.dodrio.os  100
[0] MPI startup(): 101     420647   node5167.dodrio.os  101
[0] MPI startup(): 102     420648   node5167.dodrio.os  102
[0] MPI startup(): 103     420649   node5167.dodrio.os  103
[0] MPI startup(): 104     420650   node5167.dodrio.os  104
[0] MPI startup(): 105     420651   node5167.dodrio.os  105
[0] MPI startup(): 106     420652   node5167.dodrio.os  106
[0] MPI startup(): 107     420653   node5167.dodrio.os  107
[0] MPI startup(): 108     420654   node5167.dodrio.os  108
[0] MPI startup(): 109     420655   node5167.dodrio.os  109
[0] MPI startup(): 110     420656   node5167.dodrio.os  110
[0] MPI startup(): 111     420657   node5167.dodrio.os  111
[0] MPI startup(): 112     420658   node5167.dodrio.os  112
[0] MPI startup(): 113     420659   node5167.dodrio.os  113
[0] MPI startup(): 114     420660   node5167.dodrio.os  114
[0] MPI startup(): 115     420661   node5167.dodrio.os  115
[0] MPI startup(): 116     420662   node5167.dodrio.os  116
[0] MPI startup(): 117     420663   node5167.dodrio.os  117
[0] MPI startup(): 118     420664   node5167.dodrio.os  118
[0] MPI startup(): 119     420665   node5167.dodrio.os  119
[0] MPI startup(): 120     420666   node5167.dodrio.os  120
[0] MPI startup(): 121     420667   node5167.dodrio.os  121
[0] MPI startup(): 122     420668   node5167.dodrio.os  122
[0] MPI startup(): 123     420669   node5167.dodrio.os  123
[0] MPI startup(): 124     420670   node5167.dodrio.os  124
[0] MPI startup(): 125     420671   node5167.dodrio.os  125
[0] MPI startup(): 126     420672   node5167.dodrio.os  126
[0] MPI startup(): 127     420673   node5167.dodrio.os  127
[0] MPI startup(): 128     205339   node5168.dodrio.os  0
[0] MPI startup(): 129     205340   node5168.dodrio.os  1
[0] MPI startup(): 130     205341   node5168.dodrio.os  2
[0] MPI startup(): 131     205342   node5168.dodrio.os  3
[0] MPI startup(): 132     205343   node5168.dodrio.os  4
[0] MPI startup(): 133     205344   node5168.dodrio.os  5
[0] MPI startup(): 134     205345   node5168.dodrio.os  6
[0] MPI startup(): 135     205346   node5168.dodrio.os  7
[0] MPI startup(): 136     205347   node5168.dodrio.os  8
[0] MPI startup(): 137     205348   node5168.dodrio.os  9
[0] MPI startup(): 138     205349   node5168.dodrio.os  10
[0] MPI startup(): 139     205350   node5168.dodrio.os  11
[0] MPI startup(): 140     205351   node5168.dodrio.os  12
[0] MPI startup(): 141     205352   node5168.dodrio.os  13
[0] MPI startup(): 142     205353   node5168.dodrio.os  14
[0] MPI startup(): 143     205354   node5168.dodrio.os  15
[0] MPI startup(): 144     205355   node5168.dodrio.os  16
[0] MPI startup(): 145     205356   node5168.dodrio.os  17
[0] MPI startup(): 146     205357   node5168.dodrio.os  18
[0] MPI startup(): 147     205358   node5168.dodrio.os  19
[0] MPI startup(): 148     205359   node5168.dodrio.os  20
[0] MPI startup(): 149     205360   node5168.dodrio.os  21
[0] MPI startup(): 150     205361   node5168.dodrio.os  22
[0] MPI startup(): 151     205362   node5168.dodrio.os  23
[0] MPI startup(): 152     205363   node5168.dodrio.os  24
[0] MPI startup(): 153     205364   node5168.dodrio.os  25
[0] MPI startup(): 154     205365   node5168.dodrio.os  26
[0] MPI startup(): 155     205366   node5168.dodrio.os  27
[0] MPI startup(): 156     205367   node5168.dodrio.os  28
[0] MPI startup(): 157     205368   node5168.dodrio.os  29
[0] MPI startup(): 158     205369   node5168.dodrio.os  30
[0] MPI startup(): 159     205370   node5168.dodrio.os  31
[0] MPI startup(): 160     205371   node5168.dodrio.os  32
[0] MPI startup(): 161     205372   node5168.dodrio.os  33
[0] MPI startup(): 162     205373   node5168.dodrio.os  34
[0] MPI startup(): 163     205374   node5168.dodrio.os  35
[0] MPI startup(): 164     205375   node5168.dodrio.os  36
[0] MPI startup(): 165     205376   node5168.dodrio.os  37
[0] MPI startup(): 166     205377   node5168.dodrio.os  38
[0] MPI startup(): 167     205378   node5168.dodrio.os  39
[0] MPI startup(): 168     205379   node5168.dodrio.os  40
[0] MPI startup(): 169     205381   node5168.dodrio.os  41
[0] MPI startup(): 170     205382   node5168.dodrio.os  42
[0] MPI startup(): 171     205383   node5168.dodrio.os  43
[0] MPI startup(): 172     205385   node5168.dodrio.os  44
[0] MPI startup(): 173     205387   node5168.dodrio.os  45
[0] MPI startup(): 174     205389   node5168.dodrio.os  46
[0] MPI startup(): 175     205391   node5168.dodrio.os  47
[0] MPI startup(): 176     205394   node5168.dodrio.os  48
[0] MPI startup(): 177     205395   node5168.dodrio.os  49
[0] MPI startup(): 178     205397   node5168.dodrio.os  50
[0] MPI startup(): 179     205398   node5168.dodrio.os  51
[0] MPI startup(): 180     205399   node5168.dodrio.os  52
[0] MPI startup(): 181     205400   node5168.dodrio.os  53
[0] MPI startup(): 182     205402   node5168.dodrio.os  54
[0] MPI startup(): 183     205403   node5168.dodrio.os  55
[0] MPI startup(): 184     205404   node5168.dodrio.os  56
[0] MPI startup(): 185     205406   node5168.dodrio.os  57
[0] MPI startup(): 186     205408   node5168.dodrio.os  58
[0] MPI startup(): 187     205411   node5168.dodrio.os  59
[0] MPI startup(): 188     205412   node5168.dodrio.os  60
[0] MPI startup(): 189     205415   node5168.dodrio.os  61
[0] MPI startup(): 190     205416   node5168.dodrio.os  62
[0] MPI startup(): 191     205419   node5168.dodrio.os  63
[0] MPI startup(): 192     205421   node5168.dodrio.os  64
[0] MPI startup(): 193     205423   node5168.dodrio.os  65
[0] MPI startup(): 194     205425   node5168.dodrio.os  66
[0] MPI startup(): 195     205427   node5168.dodrio.os  67
[0] MPI startup(): 196     205429   node5168.dodrio.os  68
[0] MPI startup(): 197     205431   node5168.dodrio.os  69
[0] MPI startup(): 198     205434   node5168.dodrio.os  70
[0] MPI startup(): 199     205436   node5168.dodrio.os  71
[0] MPI startup(): 200     205439   node5168.dodrio.os  72
[0] MPI startup(): 201     205441   node5168.dodrio.os  73
[0] MPI startup(): 202     205443   node5168.dodrio.os  74
[0] MPI startup(): 203     205445   node5168.dodrio.os  75
[0] MPI startup(): 204     205448   node5168.dodrio.os  76
[0] MPI startup(): 205     205451   node5168.dodrio.os  77
[0] MPI startup(): 206     205453   node5168.dodrio.os  78
[0] MPI startup(): 207     205456   node5168.dodrio.os  79
[0] MPI startup(): 208     205460   node5168.dodrio.os  80
[0] MPI startup(): 209     205462   node5168.dodrio.os  81
[0] MPI startup(): 210     205465   node5168.dodrio.os  82
[0] MPI startup(): 211     205466   node5168.dodrio.os  83
[0] MPI startup(): 212     205470   node5168.dodrio.os  84
[0] MPI startup(): 213     205473   node5168.dodrio.os  85
[0] MPI startup(): 214     205475   node5168.dodrio.os  86
[0] MPI startup(): 215     205476   node5168.dodrio.os  87
[0] MPI startup(): 216     205479   node5168.dodrio.os  88
[0] MPI startup(): 217     205482   node5168.dodrio.os  89
[0] MPI startup(): 218     205484   node5168.dodrio.os  90
[0] MPI startup(): 219     205487   node5168.dodrio.os  91
[0] MPI startup(): 220     205491   node5168.dodrio.os  92
[0] MPI startup(): 221     205494   node5168.dodrio.os  93
[0] MPI startup(): 222     205496   node5168.dodrio.os  94
[0] MPI startup(): 223     205498   node5168.dodrio.os  95
[0] MPI startup(): 224     205501   node5168.dodrio.os  96
[0] MPI startup(): 225     205502   node5168.dodrio.os  97
[0] MPI startup(): 226     205504   node5168.dodrio.os  98
[0] MPI startup(): 227     205506   node5168.dodrio.os  99
[0] MPI startup(): 228     205508   node5168.dodrio.os  100
[0] MPI startup(): 229     205509   node5168.dodrio.os  101
[0] MPI startup(): 230     205511   node5168.dodrio.os  102
[0] MPI startup(): 231     205514   node5168.dodrio.os  103
[0] MPI startup(): 232     205516   node5168.dodrio.os  104
[0] MPI startup(): 233     205518   node5168.dodrio.os  105
[0] MPI startup(): 234     205520   node5168.dodrio.os  106
[0] MPI startup(): 235     205522   node5168.dodrio.os  107
[0] MPI startup(): 236     205524   node5168.dodrio.os  108
[0] MPI startup(): 237     205526   node5168.dodrio.os  109
[0] MPI startup(): 238     205527   node5168.dodrio.os  110
[0] MPI startup(): 239     205530   node5168.dodrio.os  111
[0] MPI startup(): 240     205532   node5168.dodrio.os  112
[0] MPI startup(): 241     205534   node5168.dodrio.os  113
[0] MPI startup(): 242     205536   node5168.dodrio.os  114
[0] MPI startup(): 243     205537   node5168.dodrio.os  115
[0] MPI startup(): 244     205540   node5168.dodrio.os  116
[0] MPI startup(): 245     205541   node5168.dodrio.os  117
[0] MPI startup(): 246     205542   node5168.dodrio.os  118
[0] MPI startup(): 247     205543   node5168.dodrio.os  119
[0] MPI startup(): 248     205544   node5168.dodrio.os  120
[0] MPI startup(): 249     205545   node5168.dodrio.os  121
[0] MPI startup(): 250     205546   node5168.dodrio.os  122
[0] MPI startup(): 251     205547   node5168.dodrio.os  123
[0] MPI startup(): 252     205548   node5168.dodrio.os  124
[0] MPI startup(): 253     205549   node5168.dodrio.os  125
[0] MPI startup(): 254     205550   node5168.dodrio.os  126
[0] MPI startup(): 255     205551   node5168.dodrio.os  127
[0] MPI startup(): I_MPI_ROOT=/readonly/dodrio/apps/RHEL8/zen2-ib/software/impi/2021.10.0-intel-compilers-2023.2.1/mpi/2021.10.0
[0] MPI startup(): I_MPI_MPIRUN=mpirun
[0] MPI startup(): I_MPI_BIND_WIN_ALLOCATE=localalloc
[0] MPI startup(): I_MPI_HYDRA_BOOTSTRAP_EXEC_EXTRA_ARGS=--external-launcher
[0] MPI startup(): I_MPI_HYDRA_TOPOLIB=hwloc
[0] MPI startup(): I_MPI_HYDRA_BOOTSTRAP=slurm
[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
         256 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 06 11 2025 TIME 06:52:35.5
 MIL127                                                                          
 filename=fort.34                        0           0

 GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34)
 3D - CRYSTAL 

 *******************************************************************************
 LATTICE PARAMETERS  (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
       A          B          C        ALPHA      BETA     GAMMA        VOLUME
   22.45670   22.45670   22.45670    90.00000  90.00000  90.00000  11324.989599
 INFORMATION **** CHKGRP **** SPGR WITH NO INVERSION

 NUMBER OF IRREDUCIBLE ATOMS IN THE CELL:  428

 CARTESIAN COORDINATES (ANGSTROM) - IRREDUCIBLE ATOMS AND SYMMETRY RELATED

 AT.IRR.  AT  AT.N.          X                   Y                   Z
     1     1     6    1.796500000000E+01  1.602500000000E+01  2.223000000000E+01
     2     2     6    1.796500000000E+01  6.432000000000E+00  2.270000000000E-01
     3     3     6    4.491000000000E+00  1.602500000000E+01  2.270000000000E-01
     4     4     6    4.491000000000E+00  6.432000000000E+00  2.223000000000E+01
     5     5     6    1.087600000000E+01  4.458000000000E+00  9.495000000000E+00
     6     6     6    1.158100000000E+01  1.799900000000E+01  9.495000000000E+00
     7     7     6    1.158100000000E+01  4.458000000000E+00  1.296200000000E+01
     8     8     6    1.087600000000E+01  1.799900000000E+01  1.296200000000E+01
     9     9     6    9.495000000000E+00  1.087600000000E+01  4.458000000000E+00
    10    10     6    9.495000000000E+00  1.158100000000E+01  1.799900000000E+01
    11    11     6    1.296200000000E+01  1.158100000000E+01  4.458000000000E+00
    12    12     6    1.296200000000E+01  1.087600000000E+01  1.799900000000E+01
    13    13     6    4.458000000000E+00  9.495000000000E+00  1.087600000000E+01
    14    14     6    1.799900000000E+01  9.495000000000E+00  1.158100000000E+01
    15    15     6    4.458000000000E+00  1.296200000000E+01  1.158100000000E+01
    16    16     6    1.799900000000E+01  1.296200000000E+01  1.087600000000E+01
    17    17     6    1.568600000000E+01  2.210400000000E+01  2.072300000000E+01
    18    18     6    6.771000000000E+00  3.530000000000E-01  2.072300000000E+01
    19    19     6    1.568600000000E+01  3.530000000000E-01  1.734000000000E+00
    20    20     6    6.771000000000E+00  2.210400000000E+01  1.734000000000E+00
    21    21     6    2.210400000000E+01  2.072300000000E+01  1.568600000000E+01
    22    22     6    3.530000000000E-01  2.072300000000E+01  6.771000000000E+00
    23    23     6    3.530000000000E-01  1.734000000000E+00  1.568600000000E+01
    24    24     6    2.210400000000E+01  1.734000000000E+00  6.771000000000E+00
    25    25     6    2.072300000000E+01  1.568600000000E+01  2.210400000000E+01
    26    26     6    2.072300000000E+01  6.771000000000E+00  3.530000000000E-01
    27    27     6    1.734000000000E+00  1.568600000000E+01  3.530000000000E-01
    28    28     6    1.734000000000E+00  6.771000000000E+00  2.210400000000E+01
    29    29     1    1.290800000000E+01  4.604000000000E+00  9.358000000000E+00
    30    30     1    9.549000000000E+00  1.785300000000E+01  9.358000000000E+00
    31    31     1    9.549000000000E+00  4.604000000000E+00  1.309900000000E+01
    32    32     1    1.290800000000E+01  1.785300000000E+01  1.309900000000E+01
    33    33     1    9.358000000000E+00  1.290800000000E+01  4.604000000000E+00
    34    34     1    9.358000000000E+00  9.549000000000E+00  1.785300000000E+01
    35    35     1    1.309900000000E+01  9.549000000000E+00  4.604000000000E+00
    36    36     1    1.309900000000E+01  1.290800000000E+01  1.785300000000E+01
    37    37     1    4.604000000000E+00  9.358000000000E+00  1.290800000000E+01
    38    38     1    1.785300000000E+01  9.358000000000E+00  9.549000000000E+00
    39    39     1    4.604000000000E+00  1.309900000000E+01  9.549000000000E+00
    40    40     1    1.785300000000E+01  1.309900000000E+01  1.290800000000E+01
    41    41     1    1.583200000000E+01  1.680000000000E+00  2.058600000000E+01
    42    42     1    6.625000000000E+00  2.077700000000E+01  2.058600000000E+01
    43    43     1    1.583200000000E+01  2.077700000000E+01  1.871000000000E+00
    44    44     1    6.625000000000E+00  1.680000000000E+00  1.871000000000E+00
    45    45     1    1.680000000000E+00  2.058600000000E+01  1.583200000000E+01
    46    46     1    2.077700000000E+01  2.058600000000E+01  6.625000000000E+00
    47    47     1    2.077700000000E+01  1.871000000000E+00  1.583200000000E+01
    48    48     1    1.680000000000E+00  1.871000000000E+00  6.625000000000E+00
    49    49     1    2.058600000000E+01  1.583200000000E+01  1.680000000000E+00
    50    50     1    2.058600000000E+01  6.625000000000E+00  2.077700000000E+01
    51    51     1    1.871000000000E+00  1.583200000000E+01  2.077700000000E+01
    52    52     1    1.871000000000E+00  6.625000000000E+00  1.680000000000E+00
    53    53     1    2.038400000000E+01  6.834000000000E+00  2.394000000000E+00
    54    54     1    2.073000000000E+00  1.562300000000E+01  2.394000000000E+00
    55    55     1    2.073000000000E+00  6.834000000000E+00  2.006300000000E+01
    56    56     1    2.038400000000E+01  1.562300000000E+01  2.006300000000E+01
    57    57     1    2.394000000000E+00  2.038400000000E+01  6.834000000000E+00
    58    58     1    2.394000000000E+00  2.073000000000E+00  1.562300000000E+01
    59    59     1    2.006300000000E+01  2.073000000000E+00  6.834000000000E+00
    60    60     1    2.006300000000E+01  2.038400000000E+01  1.562300000000E+01
    61    61     1    6.834000000000E+00  2.394000000000E+00  2.038400000000E+01
    62    62     1    1.562300000000E+01  2.394000000000E+00  2.073000000000E+00
    63    63     1    6.834000000000E+00  2.006300000000E+01  2.073000000000E+00
    64    64     1    1.562300000000E+01  2.006300000000E+01  2.038400000000E+01
    65    65     1    1.806200000000E+01  9.156000000000E+00  1.362200000000E+01
    66    66     1    4.395000000000E+00  1.330100000000E+01  1.362200000000E+01
    67    67     1    1.806200000000E+01  1.330100000000E+01  8.834000000000E+00
    68    68     1    4.395000000000E+00  9.156000000000E+00  8.834000000000E+00
    69    69     1    9.156000000000E+00  1.362200000000E+01  1.806200000000E+01
    70    70     1    1.330100000000E+01  1.362200000000E+01  4.395000000000E+00
    71    71     1    1.330100000000E+01  8.834000000000E+00  1.806200000000E+01
    72    72     1    9.156000000000E+00  8.834000000000E+00  4.395000000000E+00
    73    73     1    1.362200000000E+01  1.806200000000E+01  9.156000000000E+00
    74    74     1    1.362200000000E+01  4.395000000000E+00  1.330100000000E+01
    75    75     1    8.834000000000E+00  1.806200000000E+01  1.330100000000E+01
    76    76     1    8.834000000000E+00  4.395000000000E+00  9.156000000000E+00
    77    77     1    1.104400000000E+01  4.967000000000E+00  5.803000000000E+00
    78    78     1    1.141200000000E+01  1.748900000000E+01  5.803000000000E+00
    79    79     1    1.141200000000E+01  4.967000000000E+00  1.665400000000E+01
    80    80     1    1.104400000000E+01  1.748900000000E+01  1.665400000000E+01
    81    81     1    5.803000000000E+00  1.104400000000E+01  4.967000000000E+00
    82    82     1    5.803000000000E+00  1.141200000000E+01  1.748900000000E+01
    83    83     1    1.665400000000E+01  1.141200000000E+01  4.967000000000E+00
    84    84     1    1.665400000000E+01  1.104400000000E+01  1.748900000000E+01
    85    85     1    4.967000000000E+00  5.803000000000E+00  1.104400000000E+01
    86    86     1    1.748900000000E+01  5.803000000000E+00  1.141200000000E+01
    87    87     1    4.967000000000E+00  1.665400000000E+01  1.141200000000E+01
    88    88     1    1.748900000000E+01  1.665400000000E+01  1.104400000000E+01
    89    89     1    1.619600000000E+01  2.227300000000E+01  1.703100000000E+01
    90    90     1    6.261000000000E+00  1.840000000000E-01  1.703100000000E+01
    91    91     1    1.619600000000E+01  1.840000000000E-01  5.426000000000E+00
    92    92     1    6.261000000000E+00  2.227300000000E+01  5.426000000000E+00
    93    93     1    2.227300000000E+01  1.703100000000E+01  1.619600000000E+01
    94    94     1    1.840000000000E-01  1.703100000000E+01  6.261000000000E+00
    95    95     1    1.840000000000E-01  5.426000000000E+00  1.619600000000E+01
    96    96     1    2.227300000000E+01  5.426000000000E+00  6.261000000000E+00
    97    97     1    1.703100000000E+01  1.619600000000E+01  2.227300000000E+01
    98    98     1    1.703100000000E+01  6.261000000000E+00  1.840000000000E-01
    99    99     1    5.426000000000E+00  1.619600000000E+01  1.840000000000E-01
   100   100     1    5.426000000000E+00  6.261000000000E+00  2.227300000000E+01
   101   101    26    1.522800000000E+01  5.848000000000E+00  4.345000000000E+00
   102   102    26    7.229000000000E+00  1.660800000000E+01  4.345000000000E+00
   103   103    26    7.229000000000E+00  5.848000000000E+00  1.811200000000E+01
   104   104    26    1.522800000000E+01  1.660800000000E+01  1.811200000000E+01
   105   105    26    4.345000000000E+00  1.522800000000E+01  5.848000000000E+00
   106   106    26    4.345000000000E+00  7.229000000000E+00  1.660800000000E+01
   107   107    26    1.811200000000E+01  7.229000000000E+00  5.848000000000E+00
   108   108    26    1.811200000000E+01  1.522800000000E+01  1.660800000000E+01
   109   109    26    5.848000000000E+00  4.345000000000E+00  1.522800000000E+01
   110   110    26    1.660800000000E+01  4.345000000000E+00  7.229000000000E+00
   111   111    26    5.848000000000E+00  1.811200000000E+01  7.229000000000E+00
   112   112    26    1.660800000000E+01  1.811200000000E+01  1.522800000000E+01
   113   113    26    1.707700000000E+01  4.000000000000E+00  1.557300000000E+01
   114   114    26    5.380000000000E+00  1.845700000000E+01  1.557300000000E+01
   115   115    26    1.707700000000E+01  1.845700000000E+01  6.883000000000E+00
   116   116    26    5.380000000000E+00  4.000000000000E+00  6.883000000000E+00
   117   117    26    4.000000000000E+00  1.557300000000E+01  1.707700000000E+01
   118   118    26    1.845700000000E+01  1.557300000000E+01  5.380000000000E+00
   119   119    26    1.845700000000E+01  6.883000000000E+00  1.707700000000E+01
   120   120    26    4.000000000000E+00  6.883000000000E+00  5.380000000000E+00
   121   121    26    1.557300000000E+01  1.707700000000E+01  4.000000000000E+00
   122   122    26    1.557300000000E+01  5.380000000000E+00  1.845700000000E+01
   123   123    26    6.883000000000E+00  1.707700000000E+01  1.845700000000E+01
   124   124    26    6.883000000000E+00  5.380000000000E+00  4.000000000000E+00
   125   125     7    1.072300000000E+01  4.318000000000E+00  1.087400000000E+01
   126   126     7    1.173400000000E+01  1.813800000000E+01  1.087400000000E+01
   127   127     7    1.173400000000E+01  4.318000000000E+00  1.158300000000E+01
   128   128     7    1.072300000000E+01  1.813800000000E+01  1.158300000000E+01
   129   129     7    1.087400000000E+01  1.072300000000E+01  4.318000000000E+00
   130   130     7    1.087400000000E+01  1.173400000000E+01  1.813800000000E+01
   131   131     7    1.158300000000E+01  1.173400000000E+01  4.318000000000E+00
   132   132     7    1.158300000000E+01  1.072300000000E+01  1.813800000000E+01
   133   133     7    4.318000000000E+00  1.087400000000E+01  1.072300000000E+01
   134   134     7    1.813800000000E+01  1.087400000000E+01  1.173400000000E+01
   135   135     7    4.318000000000E+00  1.158300000000E+01  1.173400000000E+01
   136   136     7    1.813800000000E+01  1.158300000000E+01  1.072300000000E+01
   137   137     7    1.554700000000E+01  2.195100000000E+01  2.210200000000E+01
   138   138     7    6.910000000000E+00  5.050000000000E-01  2.210200000000E+01
   139   139     7    1.554700000000E+01  5.050000000000E-01  3.550000000000E-01
   140   140     7    6.910000000000E+00  2.195100000000E+01  3.550000000000E-01
   141   141     7    2.195100000000E+01  2.210200000000E+01  1.554700000000E+01
   142   142     7    5.050000000000E-01  2.210200000000E+01  6.910000000000E+00
   143   143     7    5.050000000000E-01  3.550000000000E-01  1.554700000000E+01
   144   144     7    2.195100000000E+01  3.550000000000E-01  6.910000000000E+00
   145   145     7    2.210200000000E+01  1.554700000000E+01  2.195100000000E+01
   146   146     7    2.210200000000E+01  6.910000000000E+00  5.050000000000E-01
   147   147     7    3.550000000000E-01  1.554700000000E+01  5.050000000000E-01
   148   148     7    3.550000000000E-01  6.910000000000E+00  2.195100000000E+01
   149   149     8    1.663400000000E+01  5.823000000000E+00  5.823000000000E+00
   150   150     8    5.823000000000E+00  1.663400000000E+01  5.823000000000E+00
   151   151     8    5.823000000000E+00  5.823000000000E+00  1.663400000000E+01
   152   152     8    1.663400000000E+01  1.663400000000E+01  1.663400000000E+01
   153   153     8    1.705100000000E+01  5.405000000000E+00  1.705100000000E+01
   154   154     8    5.405000000000E+00  1.705100000000E+01  1.705100000000E+01
   155   155     8    1.705100000000E+01  1.705100000000E+01  5.405000000000E+00
   156   156     8    5.405000000000E+00  5.405000000000E+00  5.405000000000E+00
   157   157     8    1.354100000000E+01  5.360000000000E+00  5.650000000000E+00
   158   158     8    8.915000000000E+00  1.709600000000E+01  5.650000000000E+00
   159   159     8    8.915000000000E+00  5.360000000000E+00  1.680700000000E+01
   160   160     8    1.354100000000E+01  1.709600000000E+01  1.680700000000E+01
   161   161     8    5.650000000000E+00  1.354100000000E+01  5.360000000000E+00
   162   162     8    5.650000000000E+00  8.915000000000E+00  1.709600000000E+01
   163   163     8    1.680700000000E+01  8.915000000000E+00  5.360000000000E+00
   164   164     8    1.680700000000E+01  1.354100000000E+01  1.709600000000E+01
   165   165     8    5.360000000000E+00  5.650000000000E+00  1.354100000000E+01
   166   166     8    1.709600000000E+01  5.650000000000E+00  8.915000000000E+00
   167   167     8    5.360000000000E+00  1.680700000000E+01  8.915000000000E+00
   168   168     8    1.709600000000E+01  1.680700000000E+01  1.354100000000E+01
   169   169     8    1.658900000000E+01  2.313000000000E+00  1.687800000000E+01
   170   170     8    5.868000000000E+00  2.014400000000E+01  1.687800000000E+01
   171   171     8    1.658900000000E+01  2.014400000000E+01  5.578000000000E+00
   172   172     8    5.868000000000E+00  2.313000000000E+00  5.578000000000E+00
   173   173     8    2.313000000000E+00  1.687800000000E+01  1.658900000000E+01
   174   174     8    2.014400000000E+01  1.687800000000E+01  5.868000000000E+00
   175   175     8    2.014400000000E+01  5.578000000000E+00  1.658900000000E+01
   176   176     8    2.313000000000E+00  5.578000000000E+00  5.868000000000E+00
   177   177     8    1.687800000000E+01  1.658900000000E+01  2.313000000000E+00
   178   178     8    1.687800000000E+01  5.868000000000E+00  2.014400000000E+01
   179   179     8    5.578000000000E+00  1.658900000000E+01  2.014400000000E+01
   180   180     8    5.578000000000E+00  5.868000000000E+00  2.313000000000E+00
   181   181     8    1.664500000000E+01  6.268000000000E+00  2.744000000000E+00
   182   182     8    5.812000000000E+00  1.618900000000E+01  2.744000000000E+00
   183   183     8    5.812000000000E+00  6.268000000000E+00  1.971200000000E+01
   184   184     8    1.664500000000E+01  1.618900000000E+01  1.971200000000E+01
   185   185     8    2.744000000000E+00  1.664500000000E+01  6.268000000000E+00
   186   186     8    2.744000000000E+00  5.812000000000E+00  1.618900000000E+01
   187   187     8    1.971200000000E+01  5.812000000000E+00  6.268000000000E+00
   188   188     8    1.971200000000E+01  1.664500000000E+01  1.618900000000E+01
   189   189     8    6.268000000000E+00  2.744000000000E+00  1.664500000000E+01
   190   190     8    1.618900000000E+01  2.744000000000E+00  5.812000000000E+00
   191   191     8    6.268000000000E+00  1.971200000000E+01  5.812000000000E+00
   192   192     8    1.618900000000E+01  1.971200000000E+01  1.664500000000E+01
   193   193     8    1.749600000000E+01  5.417000000000E+00  1.397300000000E+01
   194   194     8    4.961000000000E+00  1.704000000000E+01  1.397300000000E+01
   195   195     8    1.749600000000E+01  1.704000000000E+01  8.484000000000E+00
   196   196     8    4.961000000000E+00  5.417000000000E+00  8.484000000000E+00
   197   197     8    5.417000000000E+00  1.397300000000E+01  1.749600000000E+01
   198   198     8    1.704000000000E+01  1.397300000000E+01  4.961000000000E+00
   199   199     8    1.704000000000E+01  8.484000000000E+00  1.749600000000E+01
   200   200     8    5.417000000000E+00  8.484000000000E+00  4.961000000000E+00
   201   201     8    1.397300000000E+01  1.749600000000E+01  5.417000000000E+00
   202   202     8    1.397300000000E+01  4.961000000000E+00  1.704000000000E+01
   203   203     8    8.484000000000E+00  1.749600000000E+01  1.704000000000E+01
   204   204     8    8.484000000000E+00  4.961000000000E+00  5.417000000000E+00
   205   205     8    1.489800000000E+01  7.941000000000E+00  4.628000000000E+00
   206   206     8    7.559000000000E+00  1.451600000000E+01  4.628000000000E+00
   207   207     8    7.559000000000E+00  7.941000000000E+00  1.782800000000E+01
   208   208     8    1.489800000000E+01  1.451600000000E+01  1.782800000000E+01
   209   209     8    4.628000000000E+00  1.489800000000E+01  7.941000000000E+00
   210   210     8    4.628000000000E+00  7.559000000000E+00  1.451600000000E+01
   211   211     8    1.782800000000E+01  7.559000000000E+00  7.941000000000E+00
   212   212     8    1.782800000000E+01  1.489800000000E+01  1.451600000000E+01
   213   213     8    7.941000000000E+00  4.628000000000E+00  1.489800000000E+01
   214   214     8    1.451600000000E+01  4.628000000000E+00  7.559000000000E+00
   215   215     8    7.941000000000E+00  1.782800000000E+01  7.559000000000E+00
   216   216     8    1.451600000000E+01  1.782800000000E+01  1.489800000000E+01
   217   217     8    1.916900000000E+01  3.669000000000E+00  1.585700000000E+01
   218   218     8    3.288000000000E+00  1.878700000000E+01  1.585700000000E+01
   219   219     8    1.916900000000E+01  1.878700000000E+01  6.600000000000E+00
   220   220     8    3.288000000000E+00  3.669000000000E+00  6.600000000000E+00
   221   221     8    3.669000000000E+00  1.585700000000E+01  1.916900000000E+01
   222   222     8    1.878700000000E+01  1.585700000000E+01  3.288000000000E+00
   223   223     8    1.878700000000E+01  6.600000000000E+00  1.916900000000E+01
   224   224     8    3.669000000000E+00  6.600000000000E+00  3.288000000000E+00
   225   225     8    1.585700000000E+01  1.916900000000E+01  3.669000000000E+00
   226   226     8    1.585700000000E+01  3.288000000000E+00  1.878700000000E+01
   227   227     8    6.600000000000E+00  1.916900000000E+01  1.878700000000E+01
   228   228     8    6.600000000000E+00  3.288000000000E+00  3.669000000000E+00
   229   229     8    1.548600000000E+01  3.757000000000E+00  3.959000000000E+00
   230   230     8    6.971000000000E+00  1.870000000000E+01  3.959000000000E+00
   231   231     8    6.971000000000E+00  3.757000000000E+00  1.849800000000E+01
   232   232     8    1.548600000000E+01  1.870000000000E+01  1.849800000000E+01
   233   233     8    3.959000000000E+00  1.548600000000E+01  3.757000000000E+00
   234   234     8    3.959000000000E+00  6.971000000000E+00  1.870000000000E+01
   235   235     8    1.849800000000E+01  6.971000000000E+00  3.757000000000E+00
   236   236     8    1.849800000000E+01  1.548600000000E+01  1.870000000000E+01
   237   237     8    3.757000000000E+00  3.959000000000E+00  1.548600000000E+01
   238   238     8    1.870000000000E+01  3.959000000000E+00  6.971000000000E+00
   239   239     8    3.757000000000E+00  1.849800000000E+01  6.971000000000E+00
   240   240     8    1.870000000000E+01  1.849800000000E+01  1.548600000000E+01
   241   241     8    1.498500000000E+01  4.258000000000E+00  1.518700000000E+01
   242   242     8    7.471000000000E+00  1.819900000000E+01  1.518700000000E+01
   243   243     8    1.498500000000E+01  1.819900000000E+01  7.269000000000E+00
   244   244     8    7.471000000000E+00  4.258000000000E+00  7.269000000000E+00
   245   245     8    4.258000000000E+00  1.518700000000E+01  1.498500000000E+01
   246   246     8    1.819900000000E+01  1.518700000000E+01  7.471000000000E+00
   247   247     8    1.819900000000E+01  7.269000000000E+00  1.498500000000E+01
   248   248     8    4.258000000000E+00  7.269000000000E+00  7.471000000000E+00
   249   249     8    1.518700000000E+01  1.498500000000E+01  4.258000000000E+00
   250   250     8    1.518700000000E+01  7.471000000000E+00  1.819900000000E+01
   251   251     8    7.269000000000E+00  1.498500000000E+01  1.819900000000E+01
   252   252     8    7.269000000000E+00  7.471000000000E+00  4.258000000000E+00
   253   253     8    2.782000000000E+00  1.371700000000E+01  5.895000000000E+00
   254   254     8    5.895000000000E+00  1.967400000000E+01  8.740000000000E+00
   255   255     8    5.333000000000E+00  1.996800000000E+01  1.401100000000E+01
   256   256     8    2.488000000000E+00  1.401100000000E+01  1.712300000000E+01
   257   257     9    8.446000000000E+00  1.712300000000E+01  1.996800000000E+01
   258   258     9    1.371700000000E+01  1.656200000000E+01  1.967400000000E+01
   259   259     9    1.401100000000E+01  5.333000000000E+00  1.996800000000E+01
   260   260     9    8.740000000000E+00  5.895000000000E+00  1.967400000000E+01
   261   261     9    8.740000000000E+00  1.656200000000E+01  2.782000000000E+00
   262   262     9    8.446000000000E+00  5.333000000000E+00  2.488000000000E+00
   263   263     9    1.371700000000E+01  5.895000000000E+00  2.782000000000E+00
   264   264     9    1.401100000000E+01  1.712300000000E+01  2.488000000000E+00
   265   265     6    1.802800000000E+01  1.617300000000E+01  2.275000000000E+00
   266   266     6    1.802800000000E+01  6.283000000000E+00  2.018200000000E+01
   267   267     6    4.428000000000E+00  1.617300000000E+01  2.018200000000E+01
   268   268     6    4.428000000000E+00  6.283000000000E+00  2.275000000000E+00
   269   269     6    1.220300000000E+01  4.741000000000E+00  7.519000000000E+00
   270   270     6    1.025400000000E+01  1.771600000000E+01  7.519000000000E+00
   271   271     6    1.025400000000E+01  4.741000000000E+00  1.493800000000E+01
   272   272     6    1.220300000000E+01  1.771600000000E+01  1.493800000000E+01
   273   273     6    7.519000000000E+00  1.220300000000E+01  4.741000000000E+00
   274   274     6    7.519000000000E+00  1.025400000000E+01  1.771600000000E+01
   275   275     6    1.493800000000E+01  1.025400000000E+01  4.741000000000E+00
   276   276     6    1.493800000000E+01  1.220300000000E+01  1.771600000000E+01
   277   277     6    4.741000000000E+00  7.519000000000E+00  1.220300000000E+01
   278   278     6    1.771600000000E+01  7.519000000000E+00  1.025400000000E+01
   279   279     6    4.741000000000E+00  1.493800000000E+01  1.025400000000E+01
   280   280     6    1.771600000000E+01  1.493800000000E+01  1.220300000000E+01
   281   281     6    1.596900000000E+01  9.750000000000E-01  1.874700000000E+01
   282   282     6    6.488000000000E+00  2.148200000000E+01  1.874700000000E+01
   283   283     6    1.596900000000E+01  2.148200000000E+01  3.710000000000E+00
   284   284     6    6.488000000000E+00  9.750000000000E-01  3.710000000000E+00
   285   285     6    9.750000000000E-01  1.874700000000E+01  1.596900000000E+01
   286   286     6    2.148200000000E+01  1.874700000000E+01  6.488000000000E+00
   287   287     6    2.148200000000E+01  3.710000000000E+00  1.596900000000E+01
   288   288     6    9.750000000000E-01  3.710000000000E+00  6.488000000000E+00
   289   289     6    6.618000000000E+00  2.760000000000E+00  1.782400000000E+01
   290   290     6    1.583900000000E+01  2.760000000000E+00  4.633000000000E+00
   291   291     6    6.618000000000E+00  1.969700000000E+01  4.633000000000E+00
   292   292     6    1.583900000000E+01  1.969700000000E+01  1.782400000000E+01
   293   293     6    1.784600000000E+01  6.596000000000E+00  1.398800000000E+01
   294   294     6    4.610000000000E+00  1.586100000000E+01  1.398800000000E+01
   295   295     6    1.784600000000E+01  1.586100000000E+01  8.468000000000E+00
   296   296     6    4.610000000000E+00  6.596000000000E+00  8.468000000000E+00
   297   297     6    6.596000000000E+00  1.398800000000E+01  1.784600000000E+01
   298   298     6    1.586100000000E+01  1.398800000000E+01  4.610000000000E+00
   299   299     6    1.586100000000E+01  8.468000000000E+00  1.784600000000E+01
   300   300     6    6.596000000000E+00  8.468000000000E+00  4.610000000000E+00
   301   301     6    1.398800000000E+01  1.784600000000E+01  6.596000000000E+00
   302   302     6    1.398800000000E+01  4.610000000000E+00  1.586100000000E+01
   303   303     6    8.468000000000E+00  1.784600000000E+01  1.586100000000E+01
   304   304     6    8.468000000000E+00  4.610000000000E+00  6.596000000000E+00
   305   305     6    1.211100000000E+01  4.604000000000E+00  8.839000000000E+00
   306   306     6    1.034600000000E+01  1.785300000000E+01  8.839000000000E+00
   307   307     6    1.034600000000E+01  4.604000000000E+00  1.361800000000E+01
   308   308     6    1.211100000000E+01  1.785300000000E+01  1.361800000000E+01
   309   309     6    8.839000000000E+00  1.211100000000E+01  4.604000000000E+00
   310   310     6    8.839000000000E+00  1.034600000000E+01  1.785300000000E+01
   311   311     6    1.361800000000E+01  1.034600000000E+01  4.604000000000E+00
   312   312     6    1.361800000000E+01  1.211100000000E+01  1.785300000000E+01
   313   313     6    4.604000000000E+00  8.839000000000E+00  1.211100000000E+01
   314   314     6    1.785300000000E+01  8.839000000000E+00  1.034600000000E+01
   315   315     6    4.604000000000E+00  1.361800000000E+01  1.034600000000E+01
   316   316     6    1.785300000000E+01  1.361800000000E+01  1.211100000000E+01
   317   317     6    1.583200000000E+01  8.830000000000E-01  2.006700000000E+01
   318   318     6    6.625000000000E+00  2.157400000000E+01  2.006700000000E+01
   319   319     6    1.583200000000E+01  2.157400000000E+01  2.389000000000E+00
   320   320     6    6.625000000000E+00  8.830000000000E-01  2.389000000000E+00
   321   321     6    8.830000000000E-01  2.006700000000E+01  1.583200000000E+01
   322   322     6    2.157400000000E+01  2.006700000000E+01  6.625000000000E+00
   323   323     6    2.157400000000E+01  2.389000000000E+00  1.583200000000E+01
   324   324     6    8.830000000000E-01  2.389000000000E+00  6.625000000000E+00
   325   325     6    2.006700000000E+01  1.583200000000E+01  8.830000000000E-01
   326   326     6    2.006700000000E+01  6.625000000000E+00  2.157400000000E+01
   327   327     6    2.389000000000E+00  1.583200000000E+01  2.157400000000E+01
   328   328     6    2.389000000000E+00  6.625000000000E+00  8.830000000000E-01
   329   329     6    1.995500000000E+01  6.757000000000E+00  1.550000000000E+00
   330   330     6    2.502000000000E+00  1.569900000000E+01  1.550000000000E+00
   331   331     6    2.502000000000E+00  6.757000000000E+00  2.090700000000E+01
   332   332     6    1.995500000000E+01  1.569900000000E+01  2.090700000000E+01
   333   333     6    1.550000000000E+00  1.995500000000E+01  6.757000000000E+00
   334   334     6    1.550000000000E+00  2.502000000000E+00  1.569900000000E+01
   335   335     6    2.090700000000E+01  2.502000000000E+00  6.757000000000E+00
   336   336     6    2.090700000000E+01  1.995500000000E+01  1.569900000000E+01
   337   337     6    6.757000000000E+00  1.550000000000E+00  1.995500000000E+01
   338   338     6    1.569900000000E+01  1.550000000000E+00  2.502000000000E+00
   339   339     6    6.757000000000E+00  2.090700000000E+01  2.502000000000E+00
   340   340     6    1.569900000000E+01  2.090700000000E+01  1.995500000000E+01
   341   341     6    1.798600000000E+01  8.727000000000E+00  1.277800000000E+01
   342   342     6    4.471000000000E+00  1.373000000000E+01  1.277800000000E+01
   343   343     6    1.798600000000E+01  1.373000000000E+01  9.679000000000E+00
   344   344     6    4.471000000000E+00  8.727000000000E+00  9.679000000000E+00
   345   345     6    8.727000000000E+00  1.277800000000E+01  1.798600000000E+01
   346   346     6    1.373000000000E+01  1.277800000000E+01  4.471000000000E+00
   347   347     6    1.373000000000E+01  9.679000000000E+00  1.798600000000E+01
   348   348     6    8.727000000000E+00  9.679000000000E+00  4.471000000000E+00
   349   349     6    1.277800000000E+01  1.798600000000E+01  8.727000000000E+00
   350   350     6    1.277800000000E+01  4.471000000000E+00  1.373000000000E+01
   351   351     6    9.679000000000E+00  1.798600000000E+01  1.373000000000E+01
   352   352     6    9.679000000000E+00  4.471000000000E+00  8.727000000000E+00
   353   353     6    1.859900000000E+01  6.634000000000E+00  1.471000000000E+00
   354   354     6    3.858000000000E+00  1.582300000000E+01  1.471000000000E+00
   355   355     6    3.858000000000E+00  6.634000000000E+00  2.098600000000E+01
   356   356     6    1.859900000000E+01  1.582300000000E+01  2.098600000000E+01
   357   357     6    1.471000000000E+00  1.859900000000E+01  6.634000000000E+00
   358   358     6    1.471000000000E+00  3.858000000000E+00  1.582300000000E+01
   359   359     6    2.098600000000E+01  3.858000000000E+00  6.634000000000E+00
   360   360     6    2.098600000000E+01  1.859900000000E+01  1.582300000000E+01
   361   361     6    6.634000000000E+00  1.471000000000E+00  1.859900000000E+01
   362   362     6    1.582300000000E+01  1.471000000000E+00  3.858000000000E+00
   363   363     6    6.634000000000E+00  2.098600000000E+01  3.858000000000E+00
   364   364     6    1.582300000000E+01  2.098600000000E+01  1.859900000000E+01
   365   365     6    1.786200000000E+01  7.370000000000E+00  1.269900000000E+01
   366   366     6    4.595000000000E+00  1.508600000000E+01  1.269900000000E+01
   367   367     6    1.786200000000E+01  1.508600000000E+01  9.757000000000E+00
   368   368     6    4.595000000000E+00  7.370000000000E+00  9.757000000000E+00
   369   369     6    7.370000000000E+00  1.269900000000E+01  1.786200000000E+01
   370   370     6    1.508600000000E+01  1.269900000000E+01  4.595000000000E+00
   371   371     6    1.508600000000E+01  9.757000000000E+00  1.786200000000E+01
   372   372     6    7.370000000000E+00  9.757000000000E+00  4.595000000000E+00
   373   373     6    1.269900000000E+01  1.786200000000E+01  7.370000000000E+00
   374   374     6    1.269900000000E+01  4.595000000000E+00  1.508600000000E+01
   375   375     6    9.757000000000E+00  1.786200000000E+01  1.508600000000E+01
   376   376     6    9.757000000000E+00  4.595000000000E+00  7.370000000000E+00
   377   377     6    1.350300000000E+01  4.945000000000E+00  6.800000000000E+00
   378   378     6    8.953000000000E+00  1.751200000000E+01  6.800000000000E+00
   379   379     6    8.953000000000E+00  4.945000000000E+00  1.565700000000E+01
   380   380     6    1.350300000000E+01  1.751200000000E+01  1.565700000000E+01
   381   381     6    6.800000000000E+00  1.350300000000E+01  4.945000000000E+00
   382   382     6    6.800000000000E+00  8.953000000000E+00  1.751200000000E+01
   383   383     6    1.565700000000E+01  8.953000000000E+00  4.945000000000E+00
   384   384     6    1.565700000000E+01  1.350300000000E+01  1.751200000000E+01
   385   385     6    4.945000000000E+00  6.800000000000E+00  1.350300000000E+01
   386   386     6    1.751200000000E+01  6.800000000000E+00  8.953000000000E+00
   387   387     6    4.945000000000E+00  1.565700000000E+01  8.953000000000E+00
   388   388     6    1.751200000000E+01  1.565700000000E+01  1.350300000000E+01
   389   389     6    1.617300000000E+01  2.275000000000E+00  1.802800000000E+01
   390   390     6    6.283000000000E+00  2.018200000000E+01  1.802800000000E+01
   391   391     6    1.617300000000E+01  2.018200000000E+01  4.428000000000E+00
   392   392     6    6.283000000000E+00  2.275000000000E+00  4.428000000000E+00
   393   393     6    2.275000000000E+00  1.802800000000E+01  1.617300000000E+01
   394   394     6    2.018200000000E+01  1.802800000000E+01  6.283000000000E+00
   395   395     6    2.018200000000E+01  4.428000000000E+00  1.617300000000E+01
   396   396     6    2.275000000000E+00  4.428000000000E+00  6.283000000000E+00
   397   397     6    1.782400000000E+01  6.618000000000E+00  2.760000000000E+00
   398   398     6    4.633000000000E+00  1.583900000000E+01  2.760000000000E+00
   399   399     6    4.633000000000E+00  6.618000000000E+00  1.969700000000E+01
   400   400     6    1.782400000000E+01  1.583900000000E+01  1.969700000000E+01
   401   401     6    2.760000000000E+00  1.782400000000E+01  6.618000000000E+00
   402   402     6    2.760000000000E+00  4.633000000000E+00  1.583900000000E+01
   403   403     6    1.969700000000E+01  4.633000000000E+00  6.618000000000E+00
   404   404     6    1.969700000000E+01  1.782400000000E+01  1.583900000000E+01
   405   405     6    1.874700000000E+01  1.596900000000E+01  9.750000000000E-01
   406   406     6    1.874700000000E+01  6.488000000000E+00  2.148200000000E+01
   407   407     6    3.710000000000E+00  1.596900000000E+01  2.148200000000E+01
   408   408     6    3.710000000000E+00  6.488000000000E+00  9.750000000000E-01
   409   409     6    1.100200000000E+01  4.797000000000E+00  6.737000000000E+00
   410   410     6    1.145500000000E+01  1.766000000000E+01  6.737000000000E+00
   411   411     6    1.145500000000E+01  4.797000000000E+00  1.572000000000E+01
   412   412     6    1.100200000000E+01  1.766000000000E+01  1.572000000000E+01
   413   413     6    6.737000000000E+00  1.100200000000E+01  4.797000000000E+00
   414   414     6    6.737000000000E+00  1.145500000000E+01  1.766000000000E+01
   415   415     6    1.572000000000E+01  1.145500000000E+01  4.797000000000E+00
   416   416     6    1.572000000000E+01  1.100200000000E+01  1.766000000000E+01
   417   417     6    4.797000000000E+00  6.737000000000E+00  1.100200000000E+01
   418   418     6    1.766000000000E+01  6.737000000000E+00  1.145500000000E+01
   419   419     6    4.797000000000E+00  1.572000000000E+01  1.145500000000E+01
   420   420     6    1.766000000000E+01  1.572000000000E+01  1.100200000000E+01
   421   421     6    1.602500000000E+01  2.223000000000E+01  1.796500000000E+01
   422   422     6    6.432000000000E+00  2.270000000000E-01  1.796500000000E+01
   423   423     6    1.602500000000E+01  2.270000000000E-01  4.491000000000E+00
   424   424     6    6.432000000000E+00  2.223000000000E+01  4.491000000000E+00
   425   425     6    2.223000000000E+01  1.796500000000E+01  1.602500000000E+01
   426   426     6    2.270000000000E-01  1.796500000000E+01  6.432000000000E+00
   427   427     6    2.270000000000E-01  4.491000000000E+00  1.602500000000E+01
   428   428     6    2.223000000000E+01  4.491000000000E+00  6.432000000000E+00
 NUMBER OF SYMMETRY OPERATORS         :    1
 *******************************************************************************
 LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
 PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 11324.989599 - DENSITY  0.870 g/cm^3
         A              B              C           ALPHA      BETA       GAMMA 
    22.45670000    22.45670000    22.45670000    90.000000  90.000000  90.000000
 *******************************************************************************
 ATOMS IN THE ASYMMETRIC UNIT  428 - ATOMS IN THE UNIT CELL:  428
     ATOM                 X/A                 Y/B                 Z/C    
 *******************************************************************************
      1 T   6 C    -2.000160308505E-01 -2.864045028878E-01 -1.009498278910E-02
      2 T   6 C    -2.000160308505E-01  2.864178619298E-01  1.010834183117E-02
      3 T   6 C     1.999848597523E-01 -2.864045028878E-01  1.010834183117E-02
      4 T   6 C     1.999848597523E-01  2.864178619298E-01 -1.009498278910E-02
      5 T   6 C     4.843098050916E-01  1.985153651249E-01  4.228136814403E-01
      6 T   6 C    -4.842964460495E-01 -1.985020060828E-01  4.228136814403E-01
      7 T   6 C    -4.842964460495E-01  1.985153651249E-01 -4.228003223982E-01
      8 T   6 C     4.843098050916E-01 -1.985020060828E-01 -4.228003223982E-01
      9 T   6 C     4.228136814403E-01  4.843098050916E-01  1.985153651249E-01
     10 T   6 C     4.228136814403E-01 -4.842964460495E-01 -1.985020060828E-01
     11 T   6 C    -4.228003223982E-01 -4.842964460495E-01  1.985153651249E-01
     12 T   6 C    -4.228003223982E-01  4.843098050916E-01 -1.985020060828E-01
     13 T   6 C     1.985153651249E-01  4.228136814403E-01  4.843098050916E-01
     14 T   6 C    -1.985020060828E-01  4.228136814403E-01 -4.842964460495E-01
     15 T   6 C     1.985153651249E-01 -4.228003223982E-01 -4.842964460495E-01
     16 T   6 C    -1.985020060828E-01 -4.228003223982E-01  4.843098050916E-01
     17 T   6 C    -3.015002204242E-01 -1.570578045750E-02 -7.720190410880E-02
     18 T   6 C     3.015135794663E-01  1.571913949957E-02 -7.720190410880E-02
     19 T   6 C    -3.015002204242E-01  1.571913949957E-02  7.721526315086E-02
     20 T   6 C     3.015135794663E-01 -1.570578045750E-02  7.721526315086E-02
     21 T   6 C    -1.570578045750E-02 -7.720190410880E-02 -3.015002204242E-01
     22 T   6 C     1.571913949957E-02 -7.720190410880E-02  3.015135794663E-01
     23 T   6 C     1.571913949957E-02  7.721526315086E-02 -3.015002204242E-01
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    410 T   6 C    -4.899072437179E-01 -2.135977236192E-01  2.999995546986E-01
    411 T   6 C    -4.899072437179E-01  2.136110826613E-01 -2.999861956565E-01
    412 T   6 C     4.899206027600E-01 -2.135977236192E-01 -2.999861956565E-01
    413 T   6 C     2.999995546986E-01  4.899206027600E-01  2.136110826613E-01
    414 T   6 C     2.999995546986E-01 -4.899072437179E-01 -2.135977236192E-01
    415 T   6 C    -2.999861956565E-01 -4.899072437179E-01  2.136110826613E-01
    416 T   6 C    -2.999861956565E-01  4.899206027600E-01 -2.135977236192E-01
    417 T   6 C     2.136110826613E-01  2.999995546986E-01  4.899206027600E-01
    418 T   6 C    -2.135977236192E-01  2.999995546986E-01 -4.899072437179E-01
    419 T   6 C     2.136110826613E-01 -2.999861956565E-01 -4.899072437179E-01
    420 T   6 C    -2.135977236192E-01 -2.999861956565E-01  4.899206027600E-01
    421 T   6 C    -2.864045028878E-01 -1.009498278910E-02 -2.000160308505E-01
    422 T   6 C     2.864178619298E-01  1.010834183117E-02 -2.000160308505E-01
    423 T   6 C    -2.864045028878E-01  1.010834183117E-02  1.999848597523E-01
    424 T   6 C     2.864178619298E-01 -1.009498278910E-02  1.999848597523E-01
    425 T   6 C    -1.009498278910E-02 -2.000160308505E-01 -2.864045028878E-01
    426 T   6 C     1.010834183117E-02 -2.000160308505E-01  2.864178619298E-01
    427 T   6 C     1.010834183117E-02  1.999848597523E-01 -2.864045028878E-01
    428 T   6 C    -1.009498278910E-02  1.999848597523E-01  2.864178619298E-01

 T = ATOM BELONGING TO THE ASYMMETRIC UNIT
 *******************************************************************************
 * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM         
 *******************************************************************************
 WARNING **** BASIS **** SEARCHING FOR REQUESTED BASIS SET IN FILE BASISSETS.DAT

 GCALCO - MAX INDICES DIRECT LATTICE VECTOR    14    14    14
 NO.OF VECTORS CREATED 6999 STARS  120 RMAX   503.91161 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= 11324.989599 - DENSITY  0.870 g/cm^3
         A              B              C           ALPHA      BETA       GAMMA 
    22.45670000    22.45670000    22.45670000    90.000000  90.000000  90.000000
 *******************************************************************************
 ATOMS IN THE ASYMMETRIC UNIT  428 - ATOMS IN THE UNIT CELL:  428
     ATOM                 X/A                 Y/B                 Z/C    
 *******************************************************************************
      1 T   6 C    -2.000160308505E-01 -2.864045028878E-01 -1.009498278910E-02
      2 T   6 C    -2.000160308505E-01  2.864178619298E-01  1.010834183117E-02
      3 T   6 C     1.999848597523E-01 -2.864045028878E-01  1.010834183117E-02
      4 T   6 C     1.999848597523E-01  2.864178619298E-01 -1.009498278910E-02
      5 T   6 C     4.843098050916E-01  1.985153651249E-01  4.228136814403E-01
      6 T   6 C    -4.842964460495E-01 -1.985020060828E-01  4.228136814403E-01
      7 T   6 C    -4.842964460495E-01  1.985153651249E-01 -4.228003223982E-01
      8 T   6 C     4.843098050916E-01 -1.985020060828E-01 -4.228003223982E-01
      9 T   6 C     4.228136814403E-01  4.843098050916E-01  1.985153651249E-01
     10 T   6 C     4.228136814403E-01 -4.842964460495E-01 -1.985020060828E-01
     11 T   6 C    -4.228003223982E-01 -4.842964460495E-01  1.985153651249E-01
     12 T   6 C    -4.228003223982E-01  4.843098050916E-01 -1.985020060828E-01
     13 T   6 C     1.985153651249E-01  4.228136814403E-01  4.843098050916E-01
     14 T   6 C    -1.985020060828E-01  4.228136814403E-01 -4.842964460495E-01
     15 T   6 C     1.985153651249E-01 -4.228003223982E-01 -4.842964460495E-01
     16 T   6 C    -1.985020060828E-01 -4.228003223982E-01  4.843098050916E-01
     17 T   6 C    -3.015002204242E-01 -1.570578045750E-02 -7.720190410880E-02
     18 T   6 C     3.015135794663E-01  1.571913949957E-02 -7.720190410880E-02
     19 T   6 C    -3.015002204242E-01  1.571913949957E-02  7.721526315086E-02
     20 T   6 C     3.015135794663E-01 -1.570578045750E-02  7.721526315086E-02
     21 T   6 C    -1.570578045750E-02 -7.720190410880E-02 -3.015002204242E-01
     22 T   6 C     1.571913949957E-02 -7.720190410880E-02  3.015135794663E-01
     23 T   6 C     1.571913949957E-02  7.721526315086E-02 -3.015002204242E-01
     24 T   6 C    -1.570578045750E-02  7.721526315086E-02  3.015135794663E-01
     25 T   6 C    -7.720190410880E-02 -3.015002204242E-01 -1.570578045750E-02
     26 T   6 C    -7.720190410880E-02  3.015135794663E-01  1.571913949957E-02
     27 T   6 C     7.721526315086E-02 -3.015002204242E-01  1.571913949957E-02
     28 T   6 C     7.721526315086E-02  3.015135794663E-01 -1.570578045750E-02
     29 T   1 H    -4.252049499704E-01  2.050167655978E-01  4.167130522294E-01
     30 T   1 H     4.252183090125E-01 -2.050034065557E-01  4.167130522294E-01
     31 T   1 H     4.252183090125E-01  2.050167655978E-01 -4.166996931873E-01
     32 T   1 H    -4.252049499704E-01 -2.050034065557E-01 -4.166996931873E-01
     33 T   1 H     4.167130522294E-01 -4.252049499704E-01  2.050167655978E-01
     34 T   1 H     4.167130522294E-01  4.252183090125E-01 -2.050034065557E-01
     35 T   1 H    -4.166996931873E-01  4.252183090125E-01  2.050167655978E-01
     36 T   1 H    -4.166996931873E-01 -4.252049499704E-01 -2.050034065557E-01
     37 T   1 H     2.050167655978E-01  4.167130522294E-01 -4.252049499704E-01
     38 T   1 H    -2.050034065557E-01  4.167130522294E-01  4.252183090125E-01
     39 T   1 H     2.050167655978E-01 -4.166996931873E-01  4.252183090125E-01
     40 T   1 H    -2.050034065557E-01 -4.166996931873E-01 -4.252049499704E-01
     41 T   1 H    -2.949988199513E-01  7.481063557869E-02 -8.330253331968E-02
     42 T   1 H     2.950121789934E-01 -7.479727653662E-02 -8.330253331968E-02
     43 T   1 H    -2.949988199513E-01 -7.479727653662E-02  8.331589236175E-02
     44 T   1 H     2.950121789934E-01  7.481063557869E-02  8.331589236175E-02
     45 T   1 H     7.481063557869E-02 -8.330253331968E-02 -2.949988199513E-01
     46 T   1 H    -7.479727653662E-02 -8.330253331968E-02  2.950121789934E-01
     47 T   1 H    -7.479727653662E-02  8.331589236175E-02 -2.949988199513E-01
     48 T   1 H     7.481063557869E-02  8.331589236175E-02  2.950121789934E-01
     49 T   1 H    -8.330253331968E-02 -2.949988199513E-01  7.481063557869E-02
     50 T   1 H    -8.330253331968E-02  2.950121789934E-01 -7.479727653662E-02
     51 T   1 H     8.331589236175E-02 -2.949988199513E-01 -7.479727653662E-02
     52 T   1 H     8.331589236175E-02  2.950121789934E-01  7.481063557869E-02
     53 T   1 H    -9.229762164521E-02  3.043189783005E-01  1.066051556996E-01
     54 T   1 H     9.231098068728E-02 -3.043056192584E-01  1.066051556996E-01
     55 T   1 H     9.231098068728E-02  3.043189783005E-01 -1.065917966576E-01
     56 T   1 H    -9.229762164521E-02 -3.043056192584E-01 -1.065917966576E-01
     57 T   1 H     1.066051556996E-01 -9.229762164521E-02  3.043189783005E-01
     58 T   1 H     1.066051556996E-01  9.231098068728E-02 -3.043056192584E-01
     59 T   1 H    -1.065917966576E-01  9.231098068728E-02  3.043189783005E-01
     60 T   1 H    -1.065917966576E-01 -9.229762164521E-02 -3.043056192584E-01
     61 T   1 H     3.043189783005E-01  1.066051556996E-01 -9.229762164521E-02
     62 T   1 H    -3.043056192584E-01  1.066051556996E-01  9.231098068728E-02
     63 T   1 H     3.043189783005E-01 -1.065917966576E-01  9.231098068728E-02
     64 T   1 H    -3.043056192584E-01 -1.065917966576E-01 -9.229762164521E-02
     65 T   1 H    -1.956966072486E-01  4.077179639039E-01 -3.934104298494E-01
     66 T   1 H     1.957099662907E-01 -4.077046048618E-01 -3.934104298494E-01
     67 T   1 H    -1.956966072486E-01 -4.077046048618E-01  3.933792587513E-01
     68 T   1 H     1.957099662907E-01  4.077179639039E-01  3.933792587513E-01
     69 T   1 H     4.077179639039E-01 -3.934104298494E-01 -1.956966072486E-01
     70 T   1 H    -4.077046048618E-01 -3.934104298494E-01  1.957099662907E-01
     71 T   1 H    -4.077046048618E-01  3.933792587513E-01 -1.956966072486E-01
     72 T   1 H     4.077179639039E-01  3.933792587513E-01  1.957099662907E-01
     73 T   1 H    -3.934104298494E-01 -1.956966072486E-01  4.077179639039E-01
     74 T   1 H    -3.934104298494E-01  1.957099662907E-01 -4.077046048618E-01
     75 T   1 H     3.933792587513E-01 -1.956966072486E-01 -4.077046048618E-01
     76 T   1 H     3.933792587513E-01  1.957099662907E-01  4.077179639039E-01
     77 T   1 H     4.917908686494E-01  2.211812064996E-01  2.584084037281E-01
     78 T   1 H    -4.918220397476E-01 -2.212123775978E-01  2.584084037281E-01
     79 T   1 H    -4.918220397476E-01  2.211812064996E-01 -2.583950446860E-01
     80 T   1 H     4.917908686494E-01 -2.212123775978E-01 -2.583950446860E-01
     81 T   1 H     2.584084037281E-01  4.917908686494E-01  2.211812064996E-01
     82 T   1 H     2.584084037281E-01 -4.918220397476E-01 -2.212123775978E-01
     83 T   1 H    -2.583950446860E-01 -4.918220397476E-01  2.211812064996E-01
     84 T   1 H    -2.583950446860E-01  4.917908686494E-01 -2.212123775978E-01
     85 T   1 H     2.211812064996E-01  2.584084037281E-01  4.917908686494E-01
     86 T   1 H    -2.212123775978E-01  2.584084037281E-01 -4.918220397476E-01
     87 T   1 H     2.211812064996E-01 -2.583950446860E-01 -4.918220397476E-01
     88 T   1 H    -2.212123775978E-01 -2.583950446860E-01  4.917908686494E-01
     89 T   1 H    -2.787898489092E-01 -8.180186759408E-03 -2.416071818210E-01
     90 T   1 H     2.788032079513E-01  8.193545801476E-03 -2.416071818210E-01
     91 T   1 H    -2.787898489092E-01  8.193545801476E-03  2.416205408631E-01
     92 T   1 H     2.788032079513E-01 -8.180186759408E-03  2.416205408631E-01
     93 T   1 H    -8.180186759408E-03 -2.416071818210E-01 -2.787898489092E-01
     94 T   1 H     8.193545801476E-03 -2.416071818210E-01  2.788032079513E-01
     95 T   1 H     8.193545801476E-03  2.416205408631E-01 -2.787898489092E-01
     96 T   1 H    -8.180186759408E-03  2.416205408631E-01  2.788032079513E-01
     97 T   1 H    -2.416071818210E-01 -2.787898489092E-01 -8.180186759408E-03
     98 T   1 H    -2.416071818210E-01  2.788032079513E-01  8.193545801476E-03
     99 T   1 H     2.416205408631E-01 -2.787898489092E-01  8.193545801476E-03
    100 T   1 H     2.416205408631E-01  2.788032079513E-01 -8.180186759408E-03
    101 T  26 FE   -3.218950246474E-01  2.604122600382E-01  1.934834592794E-01
    102 T  26 FE    3.219083836895E-01 -2.604434311364E-01  1.934834592794E-01
    103 T  26 FE    3.219083836895E-01  2.604122600382E-01 -1.934701002373E-01
    104 T  26 FE   -3.218950246474E-01 -2.604434311364E-01 -1.934701002373E-01
    105 T  26 FE    1.934834592794E-01 -3.218950246474E-01  2.604122600382E-01
    106 T  26 FE    1.934834592794E-01  3.219083836895E-01 -2.604434311364E-01
    107 T  26 FE   -1.934701002373E-01  3.219083836895E-01  2.604122600382E-01
    108 T  26 FE   -1.934701002373E-01 -3.218950246474E-01 -2.604434311364E-01
    109 T  26 FE    2.604122600382E-01  1.934834592794E-01 -3.218950246474E-01
    110 T  26 FE   -2.604434311364E-01  1.934834592794E-01  3.219083836895E-01
    111 T  26 FE    2.604122600382E-01 -1.934701002373E-01  3.219083836895E-01
    112 T  26 FE   -2.604434311364E-01 -1.934701002373E-01 -3.218950246474E-01
    113 T  26 FE   -2.395587953706E-01  1.781205609016E-01 -3.065321262697E-01
    114 T  26 FE    2.395721544127E-01 -1.781072018596E-01 -3.065321262697E-01
    115 T  26 FE   -2.395587953706E-01 -1.781072018596E-01  3.065009551715E-01
    116 T  26 FE    2.395721544127E-01  1.781205609016E-01  3.065009551715E-01
    117 T  26 FE    1.781205609016E-01 -3.065321262697E-01 -2.395587953706E-01
    118 T  26 FE   -1.781072018596E-01 -3.065321262697E-01  2.395721544127E-01
    119 T  26 FE   -1.781072018596E-01  3.065009551715E-01 -2.395587953706E-01
    120 T  26 FE    1.781205609016E-01  3.065009551715E-01  2.395721544127E-01
    121 T  26 FE   -3.065321262697E-01 -2.395587953706E-01  1.781205609016E-01
    122 T  26 FE   -3.065321262697E-01  2.395721544127E-01 -1.781072018596E-01
    123 T  26 FE    3.065009551715E-01 -2.395587953706E-01 -1.781072018596E-01
    124 T  26 FE    3.065009551715E-01  2.395721544127E-01  1.781205609016E-01
    125 T   7 N     4.774966936371E-01  1.922811454933E-01  4.842207448111E-01
    126 T   7 N    -4.774833345950E-01 -1.923123165915E-01  4.842207448111E-01
    127 T   7 N    -4.774833345950E-01  1.922811454933E-01 -4.842073857691E-01
    128 T   7 N     4.774966936371E-01 -1.923123165915E-01 -4.842073857691E-01
    129 T   7 N     4.842207448111E-01  4.774966936371E-01  1.922811454933E-01
    130 T   7 N     4.842207448111E-01 -4.774833345950E-01 -1.923123165915E-01
    131 T   7 N    -4.842073857691E-01 -4.774833345950E-01  1.922811454933E-01
    132 T   7 N    -4.842073857691E-01  4.774966936371E-01 -1.923123165915E-01
    133 T   7 N     1.922811454933E-01  4.842207448111E-01  4.774966936371E-01
    134 T   7 N    -1.923123165915E-01  4.842207448111E-01 -4.774833345950E-01
    135 T   7 N     1.922811454933E-01 -4.842073857691E-01 -4.774833345950E-01
    136 T   7 N    -1.923123165915E-01 -4.842073857691E-01  4.774966936371E-01
    137 T   7 N    -3.076899099155E-01 -2.251889191199E-02 -1.579484073795E-02
    138 T   7 N     3.077032689576E-01  2.248772081383E-02 -1.579484073795E-02
    139 T   7 N    -3.076899099155E-01  2.248772081383E-02  1.580819978002E-02
    140 T   7 N     3.077032689576E-01 -2.251889191199E-02  1.580819978002E-02
    141 T   7 N    -2.251889191199E-02 -1.579484073795E-02 -3.076899099155E-01
    142 T   7 N     2.248772081383E-02 -1.579484073795E-02  3.077032689576E-01
    143 T   7 N     2.248772081383E-02  1.580819978002E-02 -3.076899099155E-01
    144 T   7 N    -2.251889191199E-02  1.580819978002E-02  3.077032689576E-01
    145 T   7 N    -1.579484073795E-02 -3.076899099155E-01 -2.251889191199E-02
    146 T   7 N    -1.579484073795E-02  3.077032689576E-01  2.248772081383E-02
    147 T   7 N     1.580819978002E-02 -3.076899099155E-01  2.248772081383E-02
    148 T   7 N     1.580819978002E-02  3.077032689576E-01 -2.251889191199E-02
    149 T   8 O    -2.592856474905E-01  2.592990065326E-01  2.592990065326E-01
    150 T   8 O     2.592990065326E-01 -2.592856474905E-01  2.592990065326E-01
    151 T   8 O     2.592990065326E-01  2.592990065326E-01 -2.592856474905E-01
    152 T   8 O    -2.592856474905E-01 -2.592856474905E-01 -2.592856474905E-01
    153 T   8 O    -2.407165790165E-01  2.406854079183E-01 -2.407165790165E-01
    154 T   8 O     2.406854079183E-01 -2.407165790165E-01 -2.407165790165E-01
    155 T   8 O    -2.407165790165E-01 -2.407165790165E-01  2.406854079183E-01
    156 T   8 O     2.406854079183E-01  2.406854079183E-01  2.406854079183E-01
    157 T   8 O    -3.970173712077E-01  2.386815516082E-01  2.515952922736E-01
    158 T   8 O     3.969862001095E-01 -2.387127227064E-01  2.515952922736E-01
    159 T   8 O     3.969862001095E-01  2.386815516082E-01 -2.515819332315E-01
    160 T   8 O    -3.970173712077E-01 -2.387127227064E-01 -2.515819332315E-01
    161 T   8 O     2.515952922736E-01 -3.970173712077E-01  2.386815516082E-01
    162 T   8 O     2.515952922736E-01  3.969862001095E-01 -2.387127227064E-01
    163 T   8 O    -2.515819332315E-01  3.969862001095E-01  2.386815516082E-01
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    359 T   6 C    -6.549047722951E-02  1.717972809896E-01  2.954129502554E-01
    360 T   6 C    -6.549047722951E-02 -1.717839219476E-01 -2.953995912133E-01
    361 T   6 C     2.954129502554E-01  6.550383627158E-02 -1.717839219476E-01
    362 T   6 C    -2.953995912133E-01  6.550383627158E-02  1.717972809896E-01
    363 T   6 C     2.954129502554E-01 -6.549047722951E-02  1.717972809896E-01
    364 T   6 C    -2.953995912133E-01 -6.549047722951E-02 -1.717839219476E-01
    365 T   6 C    -2.046026352937E-01  3.281871334613E-01 -4.345117492775E-01
    366 T   6 C     2.046159943358E-01 -3.282183045594E-01 -4.345117492775E-01
    367 T   6 C    -2.046026352937E-01 -3.282183045594E-01  4.344805781793E-01
    368 T   6 C     2.046159943358E-01  3.281871334613E-01  4.344805781793E-01
    369 T   6 C     3.281871334613E-01 -4.345117492775E-01 -2.046026352937E-01
    370 T   6 C    -3.282183045594E-01 -4.345117492775E-01  2.046159943358E-01
    371 T   6 C    -3.282183045594E-01  4.344805781793E-01 -2.046026352937E-01
    372 T   6 C     3.281871334613E-01  4.344805781793E-01  2.046159943358E-01
    373 T   6 C    -4.345117492775E-01 -2.046026352937E-01  3.281871334613E-01
    374 T   6 C    -4.345117492775E-01  2.046159943358E-01 -3.282183045594E-01
    375 T   6 C     4.344805781793E-01 -2.046026352937E-01 -3.282183045594E-01
    376 T   6 C     4.344805781793E-01  2.046159943358E-01  3.281871334613E-01
    377 T   6 C    -3.987095165363E-01  2.202015434147E-01  3.028049535328E-01
    378 T   6 C     3.986783454381E-01 -2.201881843726E-01  3.028049535328E-01
    379 T   6 C     3.986783454381E-01  2.202015434147E-01 -3.027915944907E-01
    380 T   6 C    -3.987095165363E-01 -2.201881843726E-01 -3.027915944907E-01
    381 T   6 C     3.028049535328E-01 -3.987095165363E-01  2.202015434147E-01
    382 T   6 C     3.028049535328E-01  3.986783454381E-01 -2.201881843726E-01
    383 T   6 C    -3.027915944907E-01  3.986783454381E-01  2.202015434147E-01
    384 T   6 C    -3.027915944907E-01 -3.987095165363E-01 -2.201881843726E-01
    385 T   6 C     2.202015434147E-01  3.028049535328E-01 -3.987095165363E-01
    386 T   6 C    -2.201881843726E-01  3.028049535328E-01  3.986783454381E-01
    387 T   6 C     2.202015434147E-01 -3.027915944907E-01  3.986783454381E-01
    388 T   6 C    -2.201881843726E-01 -3.027915944907E-01 -3.987095165363E-01
    389 T   6 C    -2.798140421344E-01  1.013060690128E-01 -1.972106320163E-01
    390 T   6 C     2.797828710363E-01 -1.012927099707E-01 -1.972106320163E-01
    391 T   6 C    -2.798140421344E-01 -1.012927099707E-01  1.971794609181E-01
    392 T   6 C     2.797828710363E-01  1.013060690128E-01  1.971794609181E-01
    393 T   6 C     1.013060690128E-01 -1.972106320163E-01 -2.798140421344E-01
    394 T   6 C    -1.012927099707E-01 -1.972106320163E-01  2.797828710363E-01
    395 T   6 C    -1.012927099707E-01  1.971794609181E-01 -2.798140421344E-01
    396 T   6 C     1.013060690128E-01  1.971794609181E-01  2.797828710363E-01
    397 T   6 C    -2.062947806223E-01  2.947004680118E-01  1.229031870221E-01
    398 T   6 C     2.063081396643E-01 -2.946871089697E-01  1.229031870221E-01
    399 T   6 C     2.063081396643E-01  2.947004680118E-01 -1.228898279801E-01
    400 T   6 C    -2.062947806223E-01 -2.946871089697E-01 -1.228898279801E-01
    401 T   6 C     1.229031870221E-01 -2.062947806223E-01  2.947004680118E-01
    402 T   6 C     1.229031870221E-01  2.063081396643E-01 -2.946871089697E-01
    403 T   6 C    -1.228898279801E-01  2.063081396643E-01  2.947004680118E-01
    404 T   6 C    -1.228898279801E-01 -2.062947806223E-01 -2.946871089697E-01
    405 T   6 C    -1.651934611942E-01 -2.888981907404E-01  4.341688671978E-02
    406 T   6 C    -1.651934611942E-01  2.889115497825E-01 -4.340352767771E-02
    407 T   6 C     1.652068202363E-01 -2.888981907404E-01 -4.340352767771E-02
    408 T   6 C     1.652068202363E-01  2.889115497825E-01  4.341688671978E-02
    409 T   6 C     4.899206027600E-01  2.136110826613E-01  2.999995546986E-01
    410 T   6 C    -4.899072437179E-01 -2.135977236192E-01  2.999995546986E-01
    411 T   6 C    -4.899072437179E-01  2.136110826613E-01 -2.999861956565E-01
    412 T   6 C     4.899206027600E-01 -2.135977236192E-01 -2.999861956565E-01
    413 T   6 C     2.999995546986E-01  4.899206027600E-01  2.136110826613E-01
    414 T   6 C     2.999995546986E-01 -4.899072437179E-01 -2.135977236192E-01
    415 T   6 C    -2.999861956565E-01 -4.899072437179E-01  2.136110826613E-01
    416 T   6 C    -2.999861956565E-01  4.899206027600E-01 -2.135977236192E-01
    417 T   6 C     2.136110826613E-01  2.999995546986E-01  4.899206027600E-01
    418 T   6 C    -2.135977236192E-01  2.999995546986E-01 -4.899072437179E-01
    419 T   6 C     2.136110826613E-01 -2.999861956565E-01 -4.899072437179E-01
    420 T   6 C    -2.135977236192E-01 -2.999861956565E-01  4.899206027600E-01
    421 T   6 C    -2.864045028878E-01 -1.009498278910E-02 -2.000160308505E-01
    422 T   6 C     2.864178619298E-01  1.010834183117E-02 -2.000160308505E-01
    423 T   6 C    -2.864045028878E-01  1.010834183117E-02  1.999848597523E-01
    424 T   6 C     2.864178619298E-01 -1.009498278910E-02  1.999848597523E-01
    425 T   6 C    -1.009498278910E-02 -2.000160308505E-01 -2.864045028878E-01
    426 T   6 C     1.010834183117E-02 -2.000160308505E-01  2.864178619298E-01
    427 T   6 C     1.010834183117E-02  1.999848597523E-01 -2.864045028878E-01
    428 T   6 C    -1.009498278910E-02  1.999848597523E-01  2.864178619298E-01

 T = 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
   0.224567000000E+02   0.000000000000E+00   0.000000000000E+00
   0.000000000000E+00   0.224567000000E+02   0.000000000000E+00
   0.000000000000E+00   0.000000000000E+00   0.224567000000E+02


 CARTESIAN COORDINATES - PRIMITIVE CELL
 *******************************************************************************
 *      ATOM          X(ANGSTROM)         Y(ANGSTROM)         Z(ANGSTROM)
 *******************************************************************************
    1     6 C     1.796500000000E+01  1.602500000000E+01  2.223000000000E+01
    2     6 C     1.796500000000E+01  6.432000000000E+00  2.270000000000E-01
    3     6 C     4.491000000000E+00  1.602500000000E+01  2.270000000000E-01
    4     6 C     4.491000000000E+00  6.432000000000E+00  2.223000000000E+01
    5     6 C     1.087600000000E+01  4.458000000000E+00  9.495000000000E+00
    6     6 C     1.158100000000E+01  1.799900000000E+01  9.495000000000E+00
    7     6 C     1.158100000000E+01  4.458000000000E+00  1.296200000000E+01
    8     6 C     1.087600000000E+01  1.799900000000E+01  1.296200000000E+01
    9     6 C     9.495000000000E+00  1.087600000000E+01  4.458000000000E+00
   10     6 C     9.495000000000E+00  1.158100000000E+01  1.799900000000E+01
   11     6 C     1.296200000000E+01  1.158100000000E+01  4.458000000000E+00
   12     6 C     1.296200000000E+01  1.087600000000E+01  1.799900000000E+01
   13     6 C     4.458000000000E+00  9.495000000000E+00  1.087600000000E+01
   14     6 C     1.799900000000E+01  9.495000000000E+00  1.158100000000E+01
   15     6 C     4.458000000000E+00  1.296200000000E+01  1.158100000000E+01
   16     6 C     1.799900000000E+01  1.296200000000E+01  1.087600000000E+01
   17     6 C     1.568600000000E+01  2.210400000000E+01  2.072300000000E+01
   18     6 C     6.771000000000E+00  3.530000000000E-01  2.072300000000E+01
   19     6 C     1.568600000000E+01  3.530000000000E-01  1.734000000000E+00
   20     6 C     6.771000000000E+00  2.210400000000E+01  1.734000000000E+00
   21     6 C     2.210400000000E+01  2.072300000000E+01  1.568600000000E+01
   22     6 C     3.530000000000E-01  2.072300000000E+01  6.771000000000E+00
   23     6 C     3.530000000000E-01  1.734000000000E+00  1.568600000000E+01
   24     6 C     2.210400000000E+01  1.734000000000E+00  6.771000000000E+00
   25     6 C     2.072300000000E+01  1.568600000000E+01  2.210400000000E+01
   26     6 C     2.072300000000E+01  6.771000000000E+00  3.530000000000E-01
   27     6 C     1.734000000000E+00  1.568600000000E+01  3.530000000000E-01
   28     6 C     1.734000000000E+00  6.771000000000E+00  2.210400000000E+01
   29     1 H     1.290800000000E+01  4.604000000000E+00  9.358000000000E+00
   30     1 H     9.549000000000E+00  1.785300000000E+01  9.358000000000E+00
   31     1 H     9.549000000000E+00  4.604000000000E+00  1.309900000000E+01
   32     1 H     1.290800000000E+01  1.785300000000E+01  1.309900000000E+01
   33     1 H     9.358000000000E+00  1.290800000000E+01  4.604000000000E+00
   34     1 H     9.358000000000E+00  9.549000000000E+00  1.785300000000E+01
   35     1 H     1.309900000000E+01  9.549000000000E+00  4.604000000000E+00
   36     1 H     1.309900000000E+01  1.290800000000E+01  1.785300000000E+01
   37     1 H     4.604000000000E+00  9.358000000000E+00  1.290800000000E+01
   38     1 H     1.785300000000E+01  9.358000000000E+00  9.549000000000E+00
   39     1 H     4.604000000000E+00  1.309900000000E+01  9.549000000000E+00
   40     1 H     1.785300000000E+01  1.309900000000E+01  1.290800000000E+01
   41     1 H     1.583200000000E+01  1.680000000000E+00  2.058600000000E+01
   42     1 H     6.625000000000E+00  2.077700000000E+01  2.058600000000E+01
   43     1 H     1.583200000000E+01  2.077700000000E+01  1.871000000000E+00
   44     1 H     6.625000000000E+00  1.680000000000E+00  1.871000000000E+00
   45     1 H     1.680000000000E+00  2.058600000000E+01  1.583200000000E+01
   46     1 H     2.077700000000E+01  2.058600000000E+01  6.625000000000E+00
   47     1 H     2.077700000000E+01  1.871000000000E+00  1.583200000000E+01
   48     1 H     1.680000000000E+00  1.871000000000E+00  6.625000000000E+00
   49     1 H     2.058600000000E+01  1.583200000000E+01  1.680000000000E+00
   50     1 H     2.058600000000E+01  6.625000000000E+00  2.077700000000E+01
   51     1 H     1.871000000000E+00  1.583200000000E+01  2.077700000000E+01
   52     1 H     1.871000000000E+00  6.625000000000E+00  1.680000000000E+00
   53     1 H     2.038400000000E+01  6.834000000000E+00  2.394000000000E+00
   54     1 H     2.073000000000E+00  1.562300000000E+01  2.394000000000E+00
   55     1 H     2.073000000000E+00  6.834000000000E+00  2.006300000000E+01
   56     1 H     2.038400000000E+01  1.562300000000E+01  2.006300000000E+01
   57     1 H     2.394000000000E+00  2.038400000000E+01  6.834000000000E+00
   58     1 H     2.394000000000E+00  2.073000000000E+00  1.562300000000E+01
   59     1 H     2.006300000000E+01  2.073000000000E+00  6.834000000000E+00
   60     1 H     2.006300000000E+01  2.038400000000E+01  1.562300000000E+01
   61     1 H     6.834000000000E+00  2.394000000000E+00  2.038400000000E+01
   62     1 H     1.562300000000E+01  2.394000000000E+00  2.073000000000E+00
   63     1 H     6.834000000000E+00  2.006300000000E+01  2.073000000000E+00
   64     1 H     1.562300000000E+01  2.006300000000E+01  2.038400000000E+01
   65     1 H     1.806200000000E+01  9.156000000000E+00  1.362200000000E+01
   66     1 H     4.395000000000E+00  1.330100000000E+01  1.362200000000E+01
   67     1 H     1.806200000000E+01  1.330100000000E+01  8.834000000000E+00
   68     1 H     4.395000000000E+00  9.156000000000E+00  8.834000000000E+00
   69     1 H     9.156000000000E+00  1.362200000000E+01  1.806200000000E+01
   70     1 H     1.330100000000E+01  1.362200000000E+01  4.395000000000E+00
   71     1 H     1.330100000000E+01  8.834000000000E+00  1.806200000000E+01
   72     1 H     9.156000000000E+00  8.834000000000E+00  4.395000000000E+00
   73     1 H     1.362200000000E+01  1.806200000000E+01  9.156000000000E+00
   74     1 H     1.362200000000E+01  4.395000000000E+00  1.330100000000E+01
   75     1 H     8.834000000000E+00  1.806200000000E+01  1.330100000000E+01
   76     1 H     8.834000000000E+00  4.395000000000E+00  9.156000000000E+00
   77     1 H     1.104400000000E+01  4.967000000000E+00  5.803000000000E+00
   78     1 H     1.141200000000E+01  1.748900000000E+01  5.803000000000E+00
   79     1 H     1.141200000000E+01  4.967000000000E+00  1.665400000000E+01
   80     1 H     1.104400000000E+01  1.748900000000E+01  1.665400000000E+01
   81     1 H     5.803000000000E+00  1.104400000000E+01  4.967000000000E+00
   82     1 H     5.803000000000E+00  1.141200000000E+01  1.748900000000E+01
   83     1 H     1.665400000000E+01  1.141200000000E+01  4.967000000000E+00
   84     1 H     1.665400000000E+01  1.104400000000E+01  1.748900000000E+01
   85     1 H     4.967000000000E+00  5.803000000000E+00  1.104400000000E+01
   86     1 H     1.748900000000E+01  5.803000000000E+00  1.141200000000E+01
   87     1 H     4.967000000000E+00  1.665400000000E+01  1.141200000000E+01
   88     1 H     1.748900000000E+01  1.665400000000E+01  1.104400000000E+01
   89     1 H     1.619600000000E+01  2.227300000000E+01  1.703100000000E+01
   90     1 H     6.261000000000E+00  1.840000000000E-01  1.703100000000E+01
   91     1 H     1.619600000000E+01  1.840000000000E-01  5.426000000000E+00
   92     1 H     6.261000000000E+00  2.227300000000E+01  5.426000000000E+00
   93     1 H     2.227300000000E+01  1.703100000000E+01  1.619600000000E+01
   94     1 H     1.840000000000E-01  1.703100000000E+01  6.261000000000E+00
   95     1 H     1.840000000000E-01  5.426000000000E+00  1.619600000000E+01
   96     1 H     2.227300000000E+01  5.426000000000E+00  6.261000000000E+00
   97     1 H     1.703100000000E+01  1.619600000000E+01  2.227300000000E+01
   98     1 H     1.703100000000E+01  6.261000000000E+00  1.840000000000E-01
   99     1 H     5.426000000000E+00  1.619600000000E+01  1.840000000000E-01
  100     1 H     5.426000000000E+00  6.261000000000E+00  2.227300000000E+01
  101    26 FE    1.522800000000E+01  5.848000000000E+00  4.345000000000E+00
  102    26 FE    7.229000000000E+00  1.660800000000E+01  4.345000000000E+00
  103    26 FE    7.229000000000E+00  5.848000000000E+00  1.811200000000E+01
  104    26 FE    1.522800000000E+01  1.660800000000E+01  1.811200000000E+01
  105    26 FE    4.345000000000E+00  1.522800000000E+01  5.848000000000E+00
  106    26 FE    4.345000000000E+00  7.229000000000E+00  1.660800000000E+01
  107    26 FE    1.811200000000E+01  7.229000000000E+00  5.848000000000E+00
  108    26 FE    1.811200000000E+01  1.522800000000E+01  1.660800000000E+01
  109    26 FE    5.848000000000E+00  4.345000000000E+00  1.522800000000E+01
  110    26 FE    1.660800000000E+01  4.345000000000E+00  7.229000000000E+00
  111    26 FE    5.848000000000E+00  1.811200000000E+01  7.229000000000E+00
  112    26 FE    1.660800000000E+01  1.811200000000E+01  1.522800000000E+01
  113    26 FE    1.707700000000E+01  4.000000000000E+00  1.557300000000E+01
  114    26 FE    5.380000000000E+00  1.845700000000E+01  1.557300000000E+01
  115    26 FE    1.707700000000E+01  1.845700000000E+01  6.883000000000E+00
  116    26 FE    5.380000000000E+00  4.000000000000E+00  6.883000000000E+00
  117    26 FE    4.000000000000E+00  1.557300000000E+01  1.707700000000E+01
  118    26 FE    1.845700000000E+01  1.557300000000E+01  5.380000000000E+00
  119    26 FE    1.845700000000E+01  6.883000000000E+00  1.707700000000E+01
  120    26 FE    4.000000000000E+00  6.883000000000E+00  5.380000000000E+00
  121    26 FE    1.557300000000E+01  1.707700000000E+01  4.000000000000E+00
  122    26 FE    1.557300000000E+01  5.380000000000E+00  1.845700000000E+01
  123    26 FE    6.883000000000E+00  1.707700000000E+01  1.845700000000E+01
  124    26 FE    6.883000000000E+00  5.380000000000E+00  4.000000000000E+00
  125     7 N     1.072300000000E+01  4.318000000000E+00  1.087400000000E+01
  126     7 N     1.173400000000E+01  1.813800000000E+01  1.087400000000E+01
  127     7 N     1.173400000000E+01  4.318000000000E+00  1.158300000000E+01
  128     7 N     1.072300000000E+01  1.813800000000E+01  1.158300000000E+01
  129     7 N     1.087400000000E+01  1.072300000000E+01  4.318000000000E+00
  130     7 N     1.087400000000E+01  1.173400000000E+01  1.813800000000E+01
  131     7 N     1.158300000000E+01  1.173400000000E+01  4.318000000000E+00
  132     7 N     1.158300000000E+01  1.072300000000E+01  1.813800000000E+01
  133     7 N     4.318000000000E+00  1.087400000000E+01  1.072300000000E+01
  134     7 N     1.813800000000E+01  1.087400000000E+01  1.173400000000E+01
  135     7 N     4.318000000000E+00  1.158300000000E+01  1.173400000000E+01
  136     7 N     1.813800000000E+01  1.158300000000E+01  1.072300000000E+01
  137     7 N     1.554700000000E+01  2.195100000000E+01  2.210200000000E+01
  138     7 N     6.910000000000E+00  5.050000000000E-01  2.210200000000E+01
  139     7 N     1.554700000000E+01  5.050000000000E-01  3.550000000000E-01
  140     7 N     6.910000000000E+00  2.195100000000E+01  3.550000000000E-01
  141     7 N     2.195100000000E+01  2.210200000000E+01  1.554700000000E+01
  142     7 N     5.050000000000E-01  2.210200000000E+01  6.910000000000E+00
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  378     6 C     8.953000000000E+00  1.751200000000E+01  6.800000000000E+00
  379     6 C     8.953000000000E+00  4.945000000000E+00  1.565700000000E+01
  380     6 C     1.350300000000E+01  1.751200000000E+01  1.565700000000E+01
  381     6 C     6.800000000000E+00  1.350300000000E+01  4.945000000000E+00
  382     6 C     6.800000000000E+00  8.953000000000E+00  1.751200000000E+01
  383     6 C     1.565700000000E+01  8.953000000000E+00  4.945000000000E+00
  384     6 C     1.565700000000E+01  1.350300000000E+01  1.751200000000E+01
  385     6 C     4.945000000000E+00  6.800000000000E+00  1.350300000000E+01
  386     6 C     1.751200000000E+01  6.800000000000E+00  8.953000000000E+00
  387     6 C     4.945000000000E+00  1.565700000000E+01  8.953000000000E+00
  388     6 C     1.751200000000E+01  1.565700000000E+01  1.350300000000E+01
  389     6 C     1.617300000000E+01  2.275000000000E+00  1.802800000000E+01
  390     6 C     6.283000000000E+00  2.018200000000E+01  1.802800000000E+01
  391     6 C     1.617300000000E+01  2.018200000000E+01  4.428000000000E+00
  392     6 C     6.283000000000E+00  2.275000000000E+00  4.428000000000E+00
  393     6 C     2.275000000000E+00  1.802800000000E+01  1.617300000000E+01
  394     6 C     2.018200000000E+01  1.802800000000E+01  6.283000000000E+00
  395     6 C     2.018200000000E+01  4.428000000000E+00  1.617300000000E+01
  396     6 C     2.275000000000E+00  4.428000000000E+00  6.283000000000E+00
  397     6 C     1.782400000000E+01  6.618000000000E+00  2.760000000000E+00
  398     6 C     4.633000000000E+00  1.583900000000E+01  2.760000000000E+00
  399     6 C     4.633000000000E+00  6.618000000000E+00  1.969700000000E+01
  400     6 C     1.782400000000E+01  1.583900000000E+01  1.969700000000E+01
  401     6 C     2.760000000000E+00  1.782400000000E+01  6.618000000000E+00
  402     6 C     2.760000000000E+00  4.633000000000E+00  1.583900000000E+01
  403     6 C     1.969700000000E+01  4.633000000000E+00  6.618000000000E+00
  404     6 C     1.969700000000E+01  1.782400000000E+01  1.583900000000E+01
  405     6 C     1.874700000000E+01  1.596900000000E+01  9.750000000000E-01
  406     6 C     1.874700000000E+01  6.488000000000E+00  2.148200000000E+01
  407     6 C     3.710000000000E+00  1.596900000000E+01  2.148200000000E+01
  408     6 C     3.710000000000E+00  6.488000000000E+00  9.750000000000E-01
  409     6 C     1.100200000000E+01  4.797000000000E+00  6.737000000000E+00
  410     6 C     1.145500000000E+01  1.766000000000E+01  6.737000000000E+00
  411     6 C     1.145500000000E+01  4.797000000000E+00  1.572000000000E+01
  412     6 C     1.100200000000E+01  1.766000000000E+01  1.572000000000E+01
  413     6 C     6.737000000000E+00  1.100200000000E+01  4.797000000000E+00
  414     6 C     6.737000000000E+00  1.145500000000E+01  1.766000000000E+01
  415     6 C     1.572000000000E+01  1.145500000000E+01  4.797000000000E+00
  416     6 C     1.572000000000E+01  1.100200000000E+01  1.766000000000E+01
  417     6 C     4.797000000000E+00  6.737000000000E+00  1.100200000000E+01
  418     6 C     1.766000000000E+01  6.737000000000E+00  1.145500000000E+01
  419     6 C     4.797000000000E+00  1.572000000000E+01  1.145500000000E+01
  420     6 C     1.766000000000E+01  1.572000000000E+01  1.100200000000E+01
  421     6 C     1.602500000000E+01  2.223000000000E+01  1.796500000000E+01
  422     6 C     6.432000000000E+00  2.270000000000E-01  1.796500000000E+01
  423     6 C     1.602500000000E+01  2.270000000000E-01  4.491000000000E+00
  424     6 C     6.432000000000E+00  2.223000000000E+01  4.491000000000E+00
  425     6 C     2.223000000000E+01  1.796500000000E+01  1.602500000000E+01
  426     6 C     2.270000000000E-01  1.796500000000E+01  6.432000000000E+00
  427     6 C     2.270000000000E-01  4.491000000000E+00  1.602500000000E+01
  428     6 C     2.223000000000E+01  4.491000000000E+00  6.432000000000E+00

 *******************************************************************************
 STARTING BASIS SET HANDLING 
 *******************************************************************************

 Loading basis set from BASISSETS.DAT: BASIS               


 *******************************************************************************
 LOCAL ATOMIC FUNCTIONS BASIS SET
 *******************************************************************************
   ATOM   X(AU)   Y(AU)   Z(AU)  N. TYPE  EXPONENT  S COEF   P COEF   D/F/G COEF
 *******************************************************************************
   1 C   33.949  30.283  42.009
                                  1 S  
                                         4.563E+03 1.967E-03 0.000E+00 0.000E+00
                                         6.820E+02 1.523E-02 0.000E+00 0.000E+00
                                         1.550E+02 7.613E-02 0.000E+00 0.000E+00
                                         4.446E+01 2.608E-01 0.000E+00 0.000E+00
                                         1.303E+01 6.165E-01 0.000E+00 0.000E+00
                                         1.828E+00 2.210E-01 1.000E+00 0.000E+00
                           2-     5 SP 
                                         2.096E+01 1.147E-01 4.025E-02 0.000E+00
                                         4.803E+00 9.200E-01 2.376E-01 0.000E+00
                                         1.459E+00-3.031E-03 8.159E-01 0.000E+00
                           6-     9 SP 
                                         4.835E-01 1.000E+00 1.000E+00 0.000E+00
                          10-    13 SP 
                                         1.456E-01 1.000E+00 1.000E+00 0.000E+00
                          14-    18 D  
                                         6.260E-01 0.000E+00 0.000E+00 1.000E+00
   2 C   33.949  12.155   0.429
   3 C    8.487  30.283   0.429
   4 C    8.487  12.155  42.009
   5 C   20.553   8.424  17.943
   6 C   21.885  34.013  17.943
   7 C   21.885   8.424  24.495
   8 C   20.553  34.013  24.495
   9 C   17.943  20.553   8.424
  10 C   17.943  21.885  34.013
  11 C   24.495  21.885   8.424
  12 C   24.495  20.553  34.013
  13 C    8.424  17.943  20.553
  14 C   34.013  17.943  21.885
  15 C    8.424  24.495  21.885
  16 C   34.013  24.495  20.553
  17 C   29.642  41.771  39.161
  18 C   12.795   0.667  39.161
  19 C   29.642   0.667   3.277
  20 C   12.795  41.771   3.277
  21 C   41.771  39.161  29.642
  22 C    0.667  39.161  12.795
  23 C    0.667   3.277  29.642
  24 C   41.771   3.277  12.795
  25 C   39.161  29.642  41.771
  26 C   39.161  12.795   0.667
  27 C    3.277  29.642   0.667
  28 C    3.277  12.795  41.771
  29 H   24.393   8.700  17.684
                                505 S  
                                         3.387E+01 2.549E-02 0.000E+00 0.000E+00
                                         5.095E+00 1.904E-01 0.000E+00 0.000E+00
                                         1.159E+00 8.522E-01 0.000E+00 0.000E+00
                                506 S  
                                         3.258E-01 1.000E+00 0.000E+00 0.000E+00
                                507 S  
                                         1.027E-01 1.000E+00 0.000E+00 0.000E+00
                         508-   510 P  
                                         7.500E-01 0.000E+00 1.000E+00 0.000E+00
  30 H   18.045  33.737  17.684
  31 H   18.045   8.700  24.754
  32 H   24.393  33.737  24.754
  33 H   17.684  24.393   8.700
  34 H   17.684  18.045  33.737
  35 H   24.754  18.045   8.700
  36 H   24.754  24.393  33.737
  37 H    8.700  17.684  24.393
  38 H   33.737  17.684  18.045
  39 H    8.700  24.754  18.045
  40 H   33.737  24.754  24.393
  41 H   29.918   3.175  38.902
  42 H   12.519  39.263  38.902
  43 H   29.918  39.263   3.536
  44 H   12.519   3.175   3.536
  45 H    3.175  38.902  29.918
  46 H   39.263  38.902  12.519
  47 H   39.263   3.536  29.918
  48 H    3.175   3.536  12.519
  49 H   38.902  29.918   3.175
  50 H   38.902  12.519  39.263
  51 H    3.536  29.918  39.263
  52 H    3.536  12.519   3.175
  53 H   38.520  12.914   4.524
  54 H    3.917  29.523   4.524
  55 H    3.917  12.914  37.914
  56 H   38.520  29.523  37.914
  57 H    4.524  38.520  12.914
  58 H    4.524   3.917  29.523
  59 H   37.914   3.917  12.914
  60 H   37.914  38.520  29.523
  61 H   12.914   4.524  38.520
  62 H   29.523   4.524   3.917
  63 H   12.914  37.914   3.917
  64 H   29.523  37.914  38.520
  65 H   34.132  17.302  25.742
  66 H    8.305  25.135  25.742
  67 H   34.132  25.135  16.694
  68 H    8.305  17.302  16.694
  69 H   17.302  25.742  34.132
  70 H   25.135  25.742   8.305
  71 H   25.135  16.694  34.132
  72 H   17.302  16.694   8.305
  73 H   25.742  34.132  17.302
  74 H   25.742   8.305  25.135
  75 H   16.694  34.132  25.135
  76 H   16.694   8.305  17.302
  77 H   20.870   9.386  10.966
  78 H   21.566  33.049  10.966
  79 H   21.566   9.386  31.471
  80 H   20.870  33.049  31.471
  81 H   10.966  20.870   9.386
  82 H   10.966  21.566  33.049
  83 H   31.471  21.566   9.386
  84 H   31.471  20.870  33.049
  85 H    9.386  10.966  20.870
  86 H   33.049  10.966  21.566
  87 H    9.386  31.471  21.566
  88 H   33.049  31.471  20.870
  89 H   30.606  42.090  32.184
  90 H   11.832   0.348  32.184
  91 H   30.606   0.348  10.254
  92 H   11.832  42.090  10.254
  93 H   42.090  32.184  30.606
  94 H    0.348  32.184  11.832
  95 H    0.348  10.254  30.606
  96 H   42.090  10.254  11.832
  97 H   32.184  30.606  42.090
  98 H   32.184  11.832   0.348
  99 H   10.254  30.606   0.348
 100 H   10.254  11.832  42.090
 101 FE  28.777  11.051   8.211
                                937 S  
                                         3.008E+05 2.281E-04 0.000E+00 0.000E+00
                                         4.509E+04 1.768E-03 0.000E+00 0.000E+00
                                         1.026E+04 9.193E-03 0.000E+00 0.000E+00
                                         2.905E+03 3.736E-02 0.000E+00 0.000E+00
                                         9.461E+02 1.215E-01 0.000E+00 0.000E+00
                                         3.399E+02 2.882E-01 1.000E+00 0.000E+00
                                         1.319E+02 4.113E-01 3.546E-02 0.000E+00
                                         5.211E+01 2.152E-01 2.375E-01 0.000E+00
                                938 S  
                                         3.295E+02-2.475E-02 8.205E-01 0.000E+00
                                         1.019E+02-1.168E-01 1.000E+00 0.000E+00
                                         1.624E+01 5.529E-01 1.000E+00 0.000E+00
                                         6.884E+00 5.360E-01 0.000E+00 1.000E+00
                                939 S  
                                         1.047E+01-2.291E-01 0.000E+00 0.000E+00
                                         1.736E+00 7.116E-01 0.000E+00 0.000E+00
                                940 S  
                                         1.757E+00 1.000E+00 0.000E+00 0.000E+00
                                941 S  
                                         7.755E-01 1.000E+00 0.000E+00 0.000E+00
                                942 S  
                                         1.059E-01 1.000E+00 0.000E+00 0.000E+00
                         943-   945 P  
                                         1.585E+03 0.000E+00 2.379E-03 0.000E+00
                                         3.754E+02 0.000E+00 1.925E-02 0.000E+00
                                         1.203E+02 0.000E+00 9.002E-02 0.000E+00
                                         4.479E+01 0.000E+00 2.580E-01 0.000E+00
                                         1.783E+01 0.000E+00 4.149E-01 0.000E+00
                                         7.225E+00 0.000E+00 2.421E-01 0.000E+00
                         946-   948 P  
                                         2.814E+01 0.000E+00-2.904E-02 0.000E+00
                                         3.874E+00 0.000E+00 5.531E-01 0.000E+00
                                         1.541E+00 0.000E+00 9.677E-01 0.000E+00
                         949-   951 P  
                                         9.337E-01 0.000E+00 1.000E+00 0.000E+00
                         952-   954 P  
                                         2.000E-01 0.000E+00 1.000E+00 0.000E+00
                         955-   959 D  
                                         6.200E+01 0.000E+00 0.000E+00 1.197E-02
                                         1.787E+01 0.000E+00 0.000E+00 7.321E-02
                                         6.274E+00 0.000E+00 0.000E+00 2.310E-01
                                         2.355E+00 0.000E+00 0.000E+00 3.991E-01
                         960-   964 D  
                                         8.417E-01 0.000E+00 0.000E+00 1.000E+00
                         965-   969 D  
                                         2.611E-01 0.000E+00 0.000E+00 1.000E+00
                         970-   976 F  
                                         1.598E+00 0.000E+00 0.000E+00 1.000E+00
 102 FE  13.661  31.385   8.211
 103 FE  13.661  11.051  34.227
 104 FE  28.777  31.385  34.227
 105 FE   8.211  28.777  11.051
 106 FE   8.211  13.661  31.385
 107 FE  34.227  13.661  11.051
 108 FE  34.227  28.777  31.385
 109 FE  11.051   8.211  28.777
 110 FE  31.385   8.211  13.661
 111 FE  11.051  34.227  13.661
 112 FE  31.385  34.227  28.777
 113 FE  32.271   7.559  29.429
 114 FE  10.167  34.879  29.429
 115 FE  32.271  34.879  13.007
 116 FE  10.167   7.559  13.007
 117 FE   7.559  29.429  32.271
 118 FE  34.879  29.429  10.167
 119 FE  34.879  13.007  32.271
 120 FE   7.559  13.007  10.167
 121 FE  29.429  32.271   7.559
 122 FE  29.429  10.167  34.879
 123 FE  13.007  32.271  34.879
 124 FE  13.007  10.167   7.559
 125 N   20.264   8.160  20.549
                               1897 S  
                                         6.293E+03 1.970E-03 0.000E+00 0.000E+00
                                         9.490E+02 1.496E-02 0.000E+00 0.000E+00
                                         2.188E+02 7.350E-02 0.000E+00 0.000E+00
                                         6.369E+01 2.489E-01 0.000E+00 0.000E+00
                                         1.883E+01 6.025E-01 0.000E+00 0.000E+00
                                         2.720E+00 2.562E-01 1.000E+00 0.000E+00
                        1898-  1901 SP 
                                         3.063E+01 1.119E-01 3.831E-02 0.000E+00
                                         7.026E+00 9.217E-01 2.374E-01 0.000E+00
                                         2.112E+00-2.569E-03 8.176E-01 0.000E+00
                        1902-  1905 SP 
                                         6.840E-01 1.000E+00 1.000E+00 0.000E+00
                        1906-  1909 SP 
                                         2.009E-01 1.000E+00 1.000E+00 0.000E+00
                        1910-  1914 D  
                                         9.130E-01 0.000E+00 0.000E+00 1.000E+00
 126 N   22.174  34.276  20.549
 127 N   22.174   8.160  21.889
 128 N   20.264  34.276  21.889
 129 N   20.549  20.264   8.160
 130 N   20.549  22.174  34.276
 131 N   21.889  22.174   8.160
 132 N   21.889  20.264  34.276
 133 N    8.160  20.549  20.264
 134 N   34.276  20.549  22.174
 135 N    8.160  21.889  22.174
 136 N   34.276  21.889  20.264
 137 N   29.380  41.481  41.767
 138 N   13.058   0.954  41.767
 139 N   29.380   0.954   0.671
 140 N   13.058  41.481   0.671
 141 N   41.481  41.767  29.380
 142 N    0.954  41.767  13.058
 143 N    0.954   0.671  29.380
 144 N   41.481   0.671  13.058
 145 N   41.767  29.380  41.481
 146 N   41.767  13.058   0.954
 147 N    0.671  29.380   0.954
 148 N    0.671  13.058  41.481
 149 O   31.434  11.004  11.004
                               2329 S  
                                         8.588E+03 1.895E-03 0.000E+00 0.000E+00
                                         1.297E+03 1.439E-02 0.000E+00 0.000E+00
                                         2.993E+02 7.073E-02 0.000E+00 0.000E+00
                                         8.738E+01 2.400E-01 0.000E+00 0.000E+00
                                         2.568E+01 5.948E-01 0.000E+00 0.000E+00
                                         3.740E+00 2.808E-01 1.000E+00 0.000E+00
                        2330-  2333 SP 
                                         4.212E+01 1.139E-01 3.651E-02 0.000E+00
                                         9.628E+00 9.208E-01 2.372E-01 0.000E+00
                                         2.853E+00-3.274E-03 8.197E-01 0.000E+00
                        2334-  2337 SP 
                                         9.057E-01 1.000E+00 1.000E+00 0.000E+00
                        2338-  2341 SP 
                                         2.556E-01 1.000E+00 1.000E+00 0.000E+00
                        2342-  2346 D  
                                         1.292E+00 0.000E+00 0.000E+00 1.000E+00
 150 O   11.004  31.434  11.004
 151 O   11.004  11.004  31.434
 152 O   31.434  31.434  31.434
 153 O   32.222  10.214  32.222
 154 O   10.214  32.222  32.222
 155 O   32.222  32.222  10.214
 156 O   10.214  10.214  10.214
 157 O   25.589  10.129  10.677
 158 O   16.847  32.307  10.677
 159 O   16.847  10.129  31.761
 160 O   25.589  32.307  31.761
 161 O   10.677  25.589  10.129
 162 O   10.677  16.847  32.307
 163 O   31.761  16.847  10.129
 164 O   31.761  25.589  32.307
 165 O   10.129  10.677  25.589
 166 O   32.307  10.677  16.847
 167 O   10.129  31.761  16.847
 168 O   32.307  31.761  25.589
 169 O   31.349   4.371  31.895
 170 O   11.089  38.067  31.895
 171 O   31.349  38.067  10.541
 172 O   11.089   4.371  10.541
 173 O    4.371  31.895  31.349
 174 O   38.067  31.895  11.089
 175 O   38.067  10.541  31.349
 176 O    4.371  10.541  11.089
 177 O   31.895  31.349   4.371
 178 O   31.895  11.089  38.067
 179 O   10.541  31.349  38.067
 180 O   10.541  11.089   4.371
 181 O   31.454  11.845   5.185
 182 O   10.983  30.593   5.185
 183 O   10.983  11.845  37.250
 184 O   31.454  30.593  37.250
 185 O    5.185  31.454  11.845
 186 O    5.185  10.983  30.593
 187 O   37.250  10.983  11.845
 188 O   37.250  31.454  30.593
 189 O   11.845   5.185  31.454
 190 O   30.593   5.185  10.983
 191 O   11.845  37.250  10.983
 192 O   30.593  37.250  31.454
 193 O   33.063  10.237  26.405
 194 O    9.375  32.201  26.405
 195 O   33.063  32.201  16.032
 196 O    9.375  10.237  16.032
 197 O   10.237  26.405  33.063
 198 O   32.201  26.405   9.375
 199 O   32.201  16.032  33.063
 200 O   10.237  16.032   9.375
 201 O   26.405  33.063  10.237
 202 O   26.405   9.375  32.201
 203 O   16.032  33.063  32.201
 204 O   16.032   9.375  10.237
 205 O   28.153  15.006   8.746
 206 O   14.284  27.431   8.746
 207 O   14.284  15.006  33.690
 208 O   28.153  27.431  33.690
 209 O    8.746  28.153  15.006
 210 O    8.746  14.284  27.431
 211 O   33.690  14.284  15.006
 212 O   33.690  28.153  27.431
 213 O   15.006   8.746  28.153
 214 O   27.431   8.746  14.284
 215 O   15.006  33.690  14.284
 216 O   27.431  33.690  28.153
 217 O   36.224   6.933  29.965
 218 O    6.213  35.502  29.965
 219 O   36.224  35.502  12.472
 220 O    6.213   6.933  12.472
 221 O    6.933  29.965  36.224
 222 O   35.502  29.965   6.213
 223 O   35.502  12.472  36.224
 224 O    6.933  12.472   6.213
 225 O   29.965  36.224   6.933
 226 O   29.965   6.213  35.502
 227 O   12.472  36.224  35.502
 228 O   12.472   6.213   6.933
 229 O   29.264   7.100   7.481
 230 O   13.173  35.338   7.481
 231 O   13.173   7.100  34.956
 232 O   29.264  35.338  34.956
 233 O    7.481  29.264   7.100
 234 O    7.481  13.173  35.338
 235 O   34.956  13.173   7.100
 236 O   34.956  29.264  35.338
 237 O    7.100   7.481  29.264
 238 O   35.338   7.481  13.173
 239 O    7.100  34.956  13.173
 240 O   35.338  34.956  29.264
 241 O   28.318   8.046  28.699
 242 O   14.118  34.391  28.699
 243 O   28.318  34.391  13.736
 244 O   14.118   8.046  13.736
 245 O    8.046  28.699  28.318
 246 O   34.391  28.699  14.118
 247 O   34.391  13.736  28.318
 248 O    8.046  13.736  14.118
 249 O   28.699  28.318   8.046
 250 O   28.699  14.118  34.391
 251 O   13.736  28.318  34.391
 252 O   13.736  14.118   8.046
 253 O    5.257  25.921  11.140
 254 O   11.140  37.178  16.516
 255 O   10.078  37.734  26.477
 256 O    4.702  26.477  32.358
 257 F   15.961  32.358  37.734
                               4273 S  
                                         1.143E+04 1.801E-03 0.000E+00 0.000E+00
                                         1.722E+03 1.374E-02 0.000E+00 0.000E+00
                                         3.957E+02 6.813E-02 0.000E+00 0.000E+00
                                         1.151E+02 2.333E-01 0.000E+00 0.000E+00
                                         3.360E+01 5.891E-01 0.000E+00 0.000E+00
                                         4.919E+00 2.995E-01 1.000E+00 0.000E+00
                        4274-  4277 SP 
                                         5.544E+01 1.145E-01 3.546E-02 0.000E+00
                                         1.263E+01 9.205E-01 2.375E-01 0.000E+00
                                         3.718E+00-3.378E-03 8.205E-01 0.000E+00
                        4278-  4281 SP 
                                         1.165E+00 1.000E+00 1.000E+00 0.000E+00
                        4282-  4285 SP 
                                         3.219E-01 1.000E+00 1.000E+00 0.000E+00
                        4286-  4290 D  
                                         1.750E+00 0.000E+00 0.000E+00 1.000E+00
 258 F   25.921  31.298  37.178
 259 F   26.477  10.078  37.734
 260 F   16.516  11.140  37.178
 261 F   16.516  31.298   5.257
 262 F   15.961  10.078   4.702
 263 F   25.921  11.140   5.257
 264 F   26.477  32.358   4.702
 265 C   34.068  30.563   4.299
 266 C   34.068  11.873  38.138
 267 C    8.368  30.563  38.138
 268 C    8.368  11.873   4.299
 269 C   23.060   8.959  14.209
 270 C   19.377  33.478  14.209
 271 C   19.377   8.959  28.229
 272 C   23.060  33.478  28.229
 273 C   14.209  23.060   8.959
 274 C   14.209  19.377  33.478
 275 C   28.229  19.377   8.959
 276 C   28.229  23.060  33.478
 277 C    8.959  14.209  23.060
 278 C   33.478  14.209  19.377
 279 C    8.959  28.229  19.377
 280 C   33.478  28.229  23.060
 281 C   30.177   1.842  35.427
 282 C   12.261  40.595  35.427
 283 C   30.177  40.595   7.011
 284 C   12.261   1.842   7.011
 285 C    1.842  35.427  30.177
 286 C   40.595  35.427  12.261
 287 C   40.595   7.011  30.177
 288 C    1.842   7.011  12.261
 289 C   12.506   5.216  33.682
 290 C   29.931   5.216   8.755
 291 C   12.506  37.222   8.755
 292 C   29.931  37.222  33.682
 293 C   33.724  12.465  26.433
 294 C    8.712  29.973  26.433
 295 C   33.724  29.973  16.002
 296 C    8.712  12.465  16.002
 297 C   12.465  26.433  33.724
 298 C   29.973  26.433   8.712
 299 C   29.973  16.002  33.724
 300 C   12.465  16.002   8.712
 301 C   26.433  33.724  12.465
 302 C   26.433   8.712  29.973
 303 C   16.002  33.724  29.973
 304 C   16.002   8.712  12.465
 305 C   22.886   8.700  16.703
 306 C   19.551  33.737  16.703
 307 C   19.551   8.700  25.734
 308 C   22.886  33.737  25.734
 309 C   16.703  22.886   8.700
 310 C   16.703  19.551  33.737
 311 C   25.734  19.551   8.700
 312 C   25.734  22.886  33.737
 313 C    8.700  16.703  22.886
 314 C   33.737  16.703  19.551
 315 C    8.700  25.734  19.551
 316 C   33.737  25.734  22.886
 317 C   29.918   1.669  37.921
 318 C   12.519  40.769  37.921
 319 C   29.918  40.769   4.515
 320 C   12.519   1.669   4.515
 321 C    1.669  37.921  29.918
 322 C   40.769  37.921  12.519
 323 C   40.769   4.515  29.918
 324 C    1.669   4.515  12.519
 325 C   37.921  29.918   1.669
 326 C   37.921  12.519  40.769
 327 C    4.515  29.918  40.769
 328 C    4.515  12.519   1.669
 329 C   37.709  12.769   2.929
 330 C    4.728  29.667   2.929
 331 C    4.728  12.769  39.509
 332 C   37.709  29.667  39.509
 333 C    2.929  37.709  12.769
 334 C    2.929   4.728  29.667
 335 C   39.509   4.728  12.769
 336 C   39.509  37.709  29.667
 337 C   12.769   2.929  37.709
 338 C   29.667   2.929   4.728
 339 C   12.769  39.509   4.728
 340 C   29.667  39.509  37.709
 341 C   33.989  16.492  24.147
 342 C    8.449  25.946  24.147
 343 C   33.989  25.946  18.291
 344 C    8.449  16.492  18.291
 345 C   16.492  24.147  33.989
 346 C   25.946  24.147   8.449
 347 C   25.946  18.291  33.989
 348 C   16.492  18.291   8.449
 349 C   24.147  33.989  16.492
 350 C   24.147   8.449  25.946
 351 C   18.291  33.989  25.946
 352 C   18.291   8.449  16.492
 353 C   35.147  12.536   2.780
 354 C    7.291  29.901   2.780
 355 C    7.291  12.536  39.658
 356 C   35.147  29.901  39.658
 357 C    2.780  35.147  12.536
 358 C    2.780   7.291  29.901
 359 C   39.658   7.291  12.536
 360 C   39.658  35.147  29.901
 361 C   12.536   2.780  35.147
 362 C   29.901   2.780   7.291
 363 C   12.536  39.658   7.291
 364 C   29.901  39.658  35.147
 365 C   33.754  13.927  23.998
 366 C    8.683  28.508  23.998
 367 C   33.754  28.508  18.438
 368 C    8.683  13.927  18.438
 369 C   13.927  23.998  33.754
 370 C   28.508  23.998   8.683
 371 C   28.508  18.438  33.754
 372 C   13.927  18.438   8.683
 373 C   23.998  33.754  13.927
 374 C   23.998   8.683  28.508
 375 C   18.438  33.754  28.508
 376 C   18.438   8.683  13.927
 377 C   25.517   9.345  12.850
 378 C   16.919  33.093  12.850
 379 C   16.919   9.345  29.587
 380 C   25.517  33.093  29.587
 381 C   12.850  25.517   9.345
 382 C   12.850  16.919  33.093
 383 C   29.587  16.919   9.345
 384 C   29.587  25.517  33.093
 385 C    9.345  12.850  25.517
 386 C   33.093  12.850  16.919
 387 C    9.345  29.587  16.919
 388 C   33.093  29.587  25.517
 389 C   30.563   4.299  34.068
 390 C   11.873  38.138  34.068
 391 C   30.563  38.138   8.368
 392 C   11.873   4.299   8.368
 393 C    4.299  34.068  30.563
 394 C   38.138  34.068  11.873
 395 C   38.138   8.368  30.563
 396 C    4.299   8.368  11.873
 397 C   33.682  12.506   5.216
 398 C    8.755  29.931   5.216
 399 C    8.755  12.506  37.222
 400 C   33.682  29.931  37.222
 401 C    5.216  33.682  12.506
 402 C    5.216   8.755  29.931
 403 C   37.222   8.755  12.506
 404 C   37.222  33.682  29.931
 405 C   35.427  30.177   1.842
 406 C   35.427  12.261  40.595
 407 C    7.011  30.177  40.595
 408 C    7.011  12.261   1.842
 409 C   20.791   9.065  12.731
 410 C   21.647  33.373  12.731
 411 C   21.647   9.065  29.706
 412 C   20.791  33.373  29.706
 413 C   12.731  20.791   9.065
 414 C   12.731  21.647  33.373
 415 C   29.706  21.647   9.065
 416 C   29.706  20.791  33.373
 417 C    9.065  12.731  20.791
 418 C   33.373  12.731  21.647
 419 C    9.065  29.706  21.647
 420 C   33.373  29.706  20.791
 421 C   30.283  42.009  33.949
 422 C   12.155   0.429  33.949
 423 C   30.283   0.429   8.487
 424 C   12.155  42.009   8.487
 425 C   42.009  33.949  30.283
 426 C    0.429  33.949  12.155
 427 C    0.429   8.487  30.283
 428 C   42.009   8.487  12.155

 *******************************************************************************
 FINISHED BASIS SET HANDLING 
 *******************************************************************************

 INFORMATION **** SET_MPP **** MPP CRYSTAL CALCULATION
 INFORMATION **** SET_MPP **** MPP DISABLES SYMADAPT
 INFORMATION **** SET_MPP **** LOW MEMORY OPTION ACTIVE
 INFORMATION **** SET_MPP **** USING A DISTRIBUTED DFT GRID
 INFORMATION **** SET_MPP **** USING DIVIDE AND CONQUER DIAGONALIZATION
 INFORMATION **** SET_MPP **** DIIS DISABLED BY DEFAULT IN MPP
 INFORMATION **** SET_MPP **** LEVEL SHIFTER SET TO 6 0 BY DEFAULT
 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

 *******************************************************************************
 * ELECTRONIC CONFIGURATION MODIFIED IN   16 ATOMS
 *******************************************************************************
 101( 26)   2.0   2.0   2.0   2.0   0.0   0.0   6.0   6.0   0.0   0.0
            5.0   0.0   0.0   0.0
 102( 26)   2.0   2.0   2.0   2.0   0.0   0.0   6.0   6.0   0.0   0.0
            5.0   0.0   0.0   0.0
 103( 26)   2.0   2.0   2.0   2.0   0.0   0.0   6.0   6.0   0.0   0.0
            5.0   0.0   0.0   0.0
 104( 26)   2.0   2.0   2.0   2.0   0.0   0.0   6.0   6.0   0.0   0.0
            5.0   0.0   0.0   0.0
 121( 26)   2.0   2.0   2.0   2.0   0.0   0.0   6.0   6.0   0.0   0.0
            5.0   0.0   0.0   0.0
 122( 26)   2.0   2.0   2.0   2.0   0.0   0.0   6.0   6.0   0.0   0.0
            5.0   0.0   0.0   0.0
 123( 26)   2.0   2.0   2.0   2.0   0.0   0.0   6.0   6.0   0.0   0.0
            5.0   0.0   0.0   0.0
 124( 26)   2.0   2.0   2.0   2.0   0.0   0.0   6.0   6.0   0.0   0.0
            5.0   0.0   0.0   0.0
 257(  9)   2.0   8.0   0.0   0.0   0.0
 258(  9)   2.0   8.0   0.0   0.0   0.0
 259(  9)   2.0   8.0   0.0   0.0   0.0
 260(  9)   2.0   8.0   0.0   0.0   0.0
 261(  9)   2.0   8.0   0.0   0.0   0.0
 262(  9)   2.0   8.0   0.0   0.0   0.0
 263(  9)   2.0   8.0   0.0   0.0   0.0
 264(  9)   2.0   8.0   0.0   0.0   0.0

 *******************************************************************************
 NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID
 NEW DEFAULT: DIIS ACCELERATOR ACTIVE
 USE KEYWORD NODIIS TO TURN IT OFF
 *******************************************************************************

 INFORMATION **** DFTD3_INPUT **** PERFORM LATEST DISPERSION CORRECTION DFT-D3(BJ) WITH AUTOMATIC PARAMETER SETUP
 PLEASE CITE:
 (1) DFT-D3 Reference
  S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132 (2010), 154104
 (2) BJ-Damping Reference
  S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465
 (3) General DFT-D Review
  S. Grimme, A. Hansen, J. G. Brandenburg, and C. Bannwarth,
  Chem. Rev. 116 (2016), 5105-5154

 INFORMATION **** SPINLOCK **** LOCK IN A GIVEN SPIN STATE
 ALPHA-BETA ELECTRONS LOCKED TO  40 WHILE ENE DIFF BETWEEN CYCS GT 10**  -2
 SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
 ATOMIC SPINS SET TO (ATOM, AT. N., SPIN)
   1   6 0   2   6 0   3   6 0   4   6 0   5   6 0   6   6 0   7   6 0   8   6 0
   9   6 0  10   6 0  11   6 0  12   6 0  13   6 0  14   6 0  15   6 0  16   6 0
  17   6 0  18   6 0  19   6 0  20   6 0  21   6 0  22   6 0  23   6 0  24   6 0
  25   6 0  26   6 0  27   6 0  28   6 0  29   1 0  30   1 0  31   1 0  32   1 0
  33   1 0  34   1 0  35   1 0  36   1 0  37   1 0  38   1 0  39   1 0  40   1 0
  41   1 0  42   1 0  43   1 0  44   1 0  45   1 0  46   1 0  47   1 0  48   1 0
  49   1 0  50   1 0  51   1 0  52   1 0  53   1 0  54   1 0  55   1 0  56   1 0
  57   1 0  58   1 0  59   1 0  60   1 0  61   1 0  62   1 0  63   1 0  64   1 0
  65   1 0  66   1 0  67   1 0  68   1 0  69   1 0  70   1 0  71   1 0  72   1 0
  73   1 0  74   1 0  75   1 0  76   1 0  77   1 0  78   1 0  79   1 0  80   1 0
  81   1 0  82   1 0  83   1 0  84   1 0  85   1 0  86   1 0  87   1 0  88   1 0
  89   1 0  90   1 0  91   1 0  92   1 0  93   1 0  94   1 0  95   1 0  96   1 0
  97   1 0  98   1 0  99   1 0 100   1 0 101  26 1 102  26 1 103  26 1 104  26 1
 105  26 0 106  26 0 107  26 0 108  26 0 109  26 0 110  26 0 111  26 0 112  26 0
 113  26 0 114  26 0 115  26 0 116  26 0 117  26 0 118  26 0 119  26 0 120  26 0
 121  26 1 122  26 1 123  26 1 124  26 1 125   7 0 126   7 0 127   7 0 128   7 0
 129   7 0 130   7 0 131   7 0 132   7 0 133   7 0 134   7 0 135   7 0 136   7 0
 137   7 0 138   7 0 139   7 0 140   7 0 141   7 0 142   7 0 143   7 0 144   7 0
 145   7 0 146   7 0 147   7 0 148   7 0 149   8 0 150   8 0 151   8 0 152   8 0
 153   8 0 154   8 0 155   8 0 156   8 0 157   8 0 158   8 0 159   8 0 160   8 0
 161   8 0 162   8 0 163   8 0 164   8 0 165   8 0 166   8 0 167   8 0 168   8 0
 169   8 0 170   8 0 171   8 0 172   8 0 173   8 0 174   8 0 175   8 0 176   8 0
 177   8 0 178   8 0 179   8 0 180   8 0 181   8 0 182   8 0 183   8 0 184   8 0
 185   8 0 186   8 0 187   8 0 188   8 0 189   8 0 190   8 0 191   8 0 192   8 0
 193   8 0 194   8 0 195   8 0 196   8 0 197   8 0 198   8 0 199   8 0 200   8 0
 201   8 0 202   8 0 203   8 0 204   8 0 205   8 0 206   8 0 207   8 0 208   8 0
 209   8 0 210   8 0 211   8 0 212   8 0 213   8 0 214   8 0 215   8 0 216   8 0
 217   8 0 218   8 0 219   8 0 220   8 0 221   8 0 222   8 0 223   8 0 224   8 0
 225   8 0 226   8 0 227   8 0 228   8 0 229   8 0 230   8 0 231   8 0 232   8 0
 233   8 0 234   8 0 235   8 0 236   8 0 237   8 0 238   8 0 239   8 0 240   8 0
 241   8 0 242   8 0 243   8 0 244   8 0 245   8 0 246   8 0 247   8 0 248   8 0
 249   8 0 250   8 0 251   8 0 252   8 0 253   8 0 254   8 0 255   8 0 256   8 0
 257   9 0 258   9 0 259   9 0 260   9 0 261   9 0 262   9 0 263   9 0 264   9 0
 265   6 0 266   6 0 267   6 0 268   6 0 269   6 0 270   6 0 271   6 0 272   6 0
 273   6 0 274   6 0 275   6 0 276   6 0 277   6 0 278   6 0 279   6 0 280   6 0
 281   6 0 282   6 0 283   6 0 284   6 0 285   6 0 286   6 0 287   6 0 288   6 0
 289   6 0 290   6 0 291   6 0 292   6 0 293   6 0 294   6 0 295   6 0 296   6 0
 297   6 0 298   6 0 299   6 0 300   6 0 301   6 0 302   6 0 303   6 0 304   6 0
 305   6 0 306   6 0 307   6 0 308   6 0 309   6 0 310   6 0 311   6 0 312   6 0
 313   6 0 314   6 0 315   6 0 316   6 0 317   6 0 318   6 0 319   6 0 320   6 0
 321   6 0 322   6 0 323   6 0 324   6 0 325   6 0 326   6 0 327   6 0 328   6 0
 329   6 0 330   6 0 331   6 0 332   6 0 333   6 0 334   6 0 335   6 0 336   6 0
 337   6 0 338   6 0 339   6 0 340   6 0 341   6 0 342   6 0 343   6 0 344   6 0
 345   6 0 346   6 0 347   6 0 348   6 0 349   6 0 350   6 0 351   6 0 352   6 0
 353   6 0 354   6 0 355   6 0 356   6 0 357   6 0 358   6 0 359   6 0 360   6 0
 361   6 0 362   6 0 363   6 0 364   6 0 365   6 0 366   6 0 367   6 0 368   6 0
 369   6 0 370   6 0 371   6 0 372   6 0 373   6 0 374   6 0 375   6 0 376   6 0
 377   6 0 378   6 0 379   6 0 380   6 0 381   6 0 382   6 0 383   6 0 384   6 0
 385   6 0 386   6 0 387   6 0 388   6 0 389   6 0 390   6 0 391   6 0 392   6 0
 393   6 0 394   6 0 395   6 0 396   6 0 397   6 0 398   6 0 399   6 0 400   6 0
 401   6 0 402   6 0 403   6 0 404   6 0 405   6 0 406   6 0 407   6 0 408   6 0
 409   6 0 410   6 0 411   6 0 412   6 0 413   6 0 414   6 0 415   6 0 416   6 0
 417   6 0 418   6 0 419   6 0 420   6 0 421   6 0 422   6 0 423   6 0 424   6 0
 425   6 0 426   6 0 427   6 0 428   6 0


 *******************************************************************************
 * FOCK MATRIX DIAGONAL ELEMENT SHIFT (A.U.)
 *******************************************************************************
    ATOM   SHELL   A.O.      SHIFT(ALPHA)    SHIFT(BETA)
    101      6      1         0.000E+00       3.000E-01
    102      6      1         0.000E+00       3.000E-01
    103      6      1         0.000E+00       3.000E-01
    104      6      1         0.000E+00       3.000E-01
    105      6      1         0.000E+00       3.000E-01
    106      6      1         0.000E+00       3.000E-01
    107      6      1         0.000E+00       3.000E-01
    108      6      1         0.000E+00       3.000E-01
    109      6      1         0.000E+00       3.000E-01
    110      6      1         0.000E+00       3.000E-01
    111      6      1         0.000E+00       3.000E-01
    112      6      1         0.000E+00       3.000E-01
    113      6      1         0.000E+00       3.000E-01
    114      6      1         0.000E+00       3.000E-01
    115      6      1         0.000E+00       3.000E-01
    116      6      1         0.000E+00       3.000E-01
    117      6      1         0.000E+00       3.000E-01
    118      6      1         0.000E+00       3.000E-01
    119      6      1         0.000E+00       3.000E-01
    120      6      1         0.000E+00       3.000E-01
    121      6      1         0.000E+00       3.000E-01
    122      6      1         0.000E+00       3.000E-01
    123      6      1         0.000E+00       3.000E-01
    124      6      1         0.000E+00       3.000E-01
 INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO         100
 INFORMATION **** LEVSHIFT **** LEVEL SHIFTER ACTIVE
 INFORMATION **** NODIIS **** DIIS DISABLED
 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO     4732700
 INFORMATION **** GUESSP **** SCF GUESS FROM A PREVIOUS RUN DENSITY MATRIX
 *******************************************************************************
 N. OF ATOMS PER CELL       428  COULOMB OVERLAP TOL         (T1) 10**   -6
 NUMBER OF SHELLS          2284  COULOMB PENETRATION TOL     (T2) 10**   -6
 NUMBER OF AO              7368  EXCHANGE OVERLAP TOL        (T3) 10**   -6
 N. OF ELECTRONS PER CELL  2952  EXCHANGE PSEUDO OVP (F(G))  (T4) 10**   -6
 CORE ELECTRONS PER CELL   1096  EXCHANGE PSEUDO OVP (P(G))  (T5) 10**  -12
 N. OF SYMMETRY OPERATORS     1  POLE ORDER IN MONO ZONE                  4
 *******************************************************************************
 TYPE OF CALCULATION :  UNRESTRICTED OPEN SHELL
 KOHN-SHAM HAMILTONIAN

 (EXCHANGE)[CORRELATION] FUNCTIONAL:(BECKE 88)[LEE-YANG-PARR]

 NON-LOCAL WEIGHTING FACTOR (EXCHANGE) =           0.9000
 NON-LOCAL WEIGHTING FACTOR [CORRELATION] =        0.8100

 HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE    20.0000

 SPIN POLARIZED DFT SELECTED
 EIGENVALUE LEVEL SHIFTING OF  1.000 HARTREE
 LOCKING - FERMI ENERGY ALTERED BY LEVEL SHIFTER
 SPIN POLARIZATION - ALPHA-BETA = 40 FOR  -2 CYCLES

 CAPPA:IS1  1;IS2  1;IS3  1; K PTS MONK NET   1; SYMMOPS:K SPACE   2;G SPACE   1

 *******************************************************************************
 MAX NUMBER OF SCF CYCLES     100  CONVERGENCE ON DELTAP        10**-16
 WEIGHT OF F(I) IN F(I+1)      75% CONVERGENCE ON ENERGY        10**- 6
 EIGENVALUE LEVEL SHIFTING OF  1.000 HARTREE
 LOCKING - FERMI ENERGY ALTERED BY LEVEL SHIFTER
 SPIN POLARIZATION - ALPHA-BETA = 40 WHILE ENE DIFF GT          10** -2
 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
   42.4370129    0.0000000    0.0000000      0.1480591    0.0000000    0.0000000
    0.0000000   42.4370129    0.0000000      0.0000000    0.1480591    0.0000000
    0.0000000    0.0000000   42.4370129      0.0000000    0.0000000    0.1480591

 DISK SPACE FOR EIGENVECTORS (FTN 10)    54287424 REALS

 SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS DISABLED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1     TELAPSE        6.22 TCPU        1.92
 MMMMM gordsh1     USED MEM(MB)     41.34 MAX MEM     43.13 TOT MEM     10582.14

 MATRIX SIZE: P(G) 4739640, F(G)  995770, P(G) IRR 2384528, F(G) IRR 1006794
 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS  19

 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT       TELAPSE        6.69 TCPU        2.39
 MMMMM INPUT       USED MEM(MB)     49.33 MAX MEM     51.81 TOT MEM     12628.57

 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 C    1     0.9505     1.7962   97 H    0 0 0
   1 C    1     1.4108     2.6660  356 C    0 0 0
   1 C    1     1.4348     2.7114  405 C    0 0 1
   1 C    1     2.3848     4.5065  325 C    0 0 1
   1 C    1     2.4118     4.5576  332 C    0 0 0
   1 C    1     2.5069     4.7373  265 C    0 0 1

   2 C    1     0.9505     1.7962   98 H    0 0 0
   2 C    1     1.4108     2.6660  353 C    0 0 0
   2 C    1     1.4348     2.7114  406 C    0 0-1
   2 C    1     2.3848     4.5065  326 C    0 0-1
   2 C    1     2.4116     4.5574  329 C    0 0 0
   2 C    1     2.5069     4.7374  266 C    0 0-1

   3 C    1     0.9515     1.7980   99 H    0 0 0
   3 C    1     1.4103     2.6651  354 C    0 0 0
   3 C    1     1.4343     2.7104  407 C    0 0-1
   3 C    1     2.3848     4.5065  327 C    0 0-1
   3 C    1     2.4110     4.5561  330 C    0 0 0
   3 C    1     2.5069     4.7373  267 C    0 0-1

   4 C    1     0.9515     1.7980  100 H    0 0 0
   4 C    1     1.4103     2.6651  355 C    0 0 0
   4 C    1     1.4343     2.7104  408 C    0 0 1
   4 C    1     2.3848     4.5065  328 C    0 0 1
   4 C    1     2.4108     4.5558  331 C    0 0 0
   4 C    1     2.5069     4.7374  268 C    0 0 1

   5 C    1     1.3945     2.6352  125 N    0 0 0
   5 C    1     1.4060     2.6570  305 C    0 0 0
   5 C    1     1.4223     2.6877  352 C    0 0 0
   5 C    1     2.0418     3.8585   29 H    0 0 0
   5 C    1     2.0709     3.9134   76 H    0 0 0
   5 C    1     2.2617     4.2741  127 N    0 0 0

   6 C    1     1.3944     2.6350  126 N    0 0 0
   6 C    1     1.4060     2.6570  306 C    0 0 0
   6 C    1     1.4223     2.6877  349 C    0 0 0
   6 C    1     2.0418     3.8585   30 H    0 0 0
   6 C    1     2.0699     3.9116   73 H    0 0 0
   6 C    1     2.2617     4.2740  128 N    0 0 0

   7 C    1     1.3945     2.6352  127 N    0 0 0
   7 C    1     1.4060     2.6570  307 C    0 0 0
   7 C    1     1.4223     2.6877  350 C    0 0 0
   7 C    1     2.0418     3.8585   31 H    0 0 0
   7 C    1     2.0699     3.9116   74 H    0 0 0
   7 C    1     2.2617     4.2741  125 N    0 0 0

   8 C    1     1.3944     2.6350  128 N    0 0 0
   8 C    1     1.4060     2.6570  308 C    0 0 0
   8 C    1     1.4223     2.6877  351 C    0 0 0
   8 C    1     2.0418     3.8585   32 H    0 0 0
   8 C    1     2.0709     3.9134   75 H    0 0 0
   8 C    1     2.2617     4.2740  126 N    0 0 0

   9 C    1     1.3945     2.6352  129 N    0 0 0
   9 C    1     1.4060     2.6570  309 C    0 0 0
   9 C    1     1.4223     2.6877  348 C    0 0 0
   9 C    1     2.0418     3.8585   33 H    0 0 0
   9 C    1     2.0709     3.9134   72 H    0 0 0
   9 C    1     2.2617     4.2741  131 N    0 0 0

  10 C    1     1.3944     2.6350  130 N    0 0 0
  10 C    1     1.4060     2.6570  310 C    0 0 0
  10 C    1     1.4223     2.6877  345 C    0 0 0
  10 C    1     2.0418     3.8585   34 H    0 0 0
  10 C    1     2.0699     3.9116   69 H    0 0 0
  10 C    1     2.2617     4.2740  132 N    0 0 0

  11 C    1     1.3945     2.6352  131 N    0 0 0
  11 C    1     1.4060     2.6570  311 C    0 0 0
  11 C    1     1.4223     2.6877  346 C    0 0 0
  11 C    1     2.0418     3.8585   35 H    0 0 0
  11 C    1     2.0699     3.9116   70 H    0 0 0
  11 C    1     2.2617     4.2741  129 N    0 0 0

  12 C    1     1.3944     2.6350  132 N    0 0 0
  12 C    1     1.4060     2.6570  312 C    0 0 0
  12 C    1     1.4223     2.6877  347 C    0 0 0
  12 C    1     2.0418     3.8585   36 H    0 0 0
  12 C    1     2.0709     3.9134   71 H    0 0 0
  12 C    1     2.2617     4.2740  130 N    0 0 0

  13 C    1     1.3945     2.6352  133 N    0 0 0
  13 C    1     1.4060     2.6570  313 C    0 0 0
  13 C    1     1.4223     2.6877  344 C    0 0 0
  13 C    1     2.0418     3.8585   37 H    0 0 0
  13 C    1     2.0709     3.9134   68 H    0 0 0
  13 C    1     2.2617     4.2741  135 N    0 0 0

  14 C    1     1.3944     2.6350  134 N    0 0 0
  14 C    1     1.4060     2.6570  314 C    0 0 0
  14 C    1     1.4223     2.6877  341 C    0 0 0
  14 C    1     2.0418     3.8585   38 H    0 0 0
  14 C    1     2.0699     3.9116   65 H    0 0 0
  14 C    1     2.2617     4.2740  136 N    0 0 0

  15 C    1     1.3945     2.6352  135 N    0 0 0
  15 C    1     1.4060     2.6570  315 C    0 0 0
  15 C    1     1.4223     2.6877  342 C    0 0 0
  15 C    1     2.0418     3.8585   39 H    0 0 0
  15 C    1     2.0699     3.9116   66 H    0 0 0
  15 C    1     2.2617     4.2741  133 N    0 0 0

  16 C    1     1.3944     2.6350  136 N    0 0 0
  16 C    1     1.4060     2.6570  316 C    0 0 0
  16 C    1     1.4223     2.6877  343 C    0 0 0
  16 C    1     2.0418     3.8585   40 H    0 0 0
  16 C    1     2.0709     3.9134   67 H    0 0 0
  16 C    1     2.2617     4.2740  134 N    0 0 0

  17 C    1     1.3944     2.6350  137 N    0 0 0
  17 C    1     1.4066     2.6581  317 C    0 1 0
  17 C    1     1.4223     2.6877  340 C    0 0 0
  17 C    1     2.0425     3.8598   41 H    0 1 0
  17 C    1     2.0699     3.9116   64 H    0 0 0
  17 C    1     2.2622     4.2750  139 N    0 1 1

  18 C    1     1.3943     2.6348  138 N    0 0 0
  18 C    1     1.4066     2.6581  318 C    0-1 0
  18 C    1     1.4223     2.6877  337 C    0 0 0
  18 C    1     2.0425     3.8598   42 H    0-1 0
  18 C    1     2.0699     3.9116   61 H    0 0 0
  18 C    1     2.2626     4.2757  140 N    0-1 1

  19 C    1     1.3943     2.6348  139 N    0 0 0
  19 C    1     1.4062     2.6573  319 C    0-1 0
  19 C    1     1.4223     2.6877  338 C    0 0 0
  19 C    1     2.0425     3.8598   43 H    0-1 0
  19 C    1     2.0699     3.9116   62 H    0 0 0
  19 C    1     2.2626     4.2757  137 N    0-1-1

  20 C    1     1.3944     2.6350  140 N    0 0 0
  20 C    1     1.4062     2.6573  320 C    0 1 0
  20 C    1     1.4223     2.6877  339 C    0 0 0
  20 C    1     2.0425     3.8598   44 H    0 1 0
  20 C    1     2.0699     3.9116   63 H    0 0 0
  20 C    1     2.2622     4.2750  138 N    0 1-1

  21 C    1     1.3944     2.6350  141 N    0 0 0
  21 C    1     1.4066     2.6581  321 C    1 0 0
  21 C    1     1.4223     2.6877  336 C    0 0 0
  21 C    1     2.0425     3.8598   45 H    1 0 0
  21 C    1     2.0699     3.9116   60 H    0 0 0
  21 C    1     2.2622     4.2750  143 N    1 1 0

  22 C    1     1.3943     2.6348  142 N    0 0 0
  22 C    1     1.4066     2.6581  322 C   -1 0 0
  22 C    1     1.4223     2.6877  333 C    0 0 0
  22 C    1     2.0425     3.8598   46 H   -1 0 0
  22 C    1     2.0699     3.9116   57 H    0 0 0
  22 C    1     2.2626     4.2757  144 N   -1 1 0

  23 C    1     1.3943     2.6348  143 N    0 0 0
  23 C    1     1.4062     2.6573  323 C   -1 0 0
  23 C    1     1.4223     2.6877  334 C    0 0 0
  23 C    1     2.0425     3.8598   47 H   -1 0 0
  23 C    1     2.0699     3.9116   58 H    0 0 0
  23 C    1     2.2626     4.2757  141 N   -1-1 0

  24 C    1     1.3944     2.6350  144 N    0 0 0
  24 C    1     1.4062     2.6573  324 C    1 0 0
  24 C    1     1.4223     2.6877  335 C    0 0 0
  24 C    1     2.0425     3.8598   48 H    1 0 0
  24 C    1     2.0699     3.9116   59 H    0 0 0
  24 C    1     2.2622     4.2750  142 N    1-1 0

  25 C    1     1.3944     2.6350  145 N    0 0 0
  25 C    1     1.4066     2.6581  325 C    0 0 1
  25 C    1     1.4223     2.6877  332 C    0 0 0
  25 C    1     2.0425     3.8598   49 H    0 0 1
  25 C    1     2.0699     3.9116   56 H    0 0 0
  25 C    1     2.2622     4.2750  147 N    1 0 1

  26 C    1     1.3943     2.6348  146 N    0 0 0
  26 C    1     1.4066     2.6581  326 C    0 0-1
  26 C    1     1.4223     2.6877  329 C    0 0 0
  26 C    1     2.0425     3.8598   50 H    0 0-1
  26 C    1     2.0699     3.9116   53 H    0 0 0
  26 C    1     2.2626     4.2757  148 N    1 0-1

  27 C    1     1.3943     2.6348  147 N    0 0 0
  27 C    1     1.4062     2.6573  327 C    0 0-1
  27 C    1     1.4223     2.6877  330 C    0 0 0
  27 C    1     2.0425     3.8598   51 H    0 0-1
  27 C    1     2.0699     3.9116   54 H    0 0 0
  27 C    1     2.2626     4.2757  145 N   -1 0-1

  28 C    1     1.3944     2.6350  148 N    0 0 0
  28 C    1     1.4062     2.6573  328 C    0 0 1
  28 C    1     1.4223     2.6877  331 C    0 0 0
  28 C    1     2.0425     3.8598   52 H    0 0 1
  28 C    1     2.0699     3.9116   55 H    0 0 0
  28 C    1     2.2622     4.2750  146 N   -1 0 1

  29 H    1     0.9511     1.7973  305 C    0 0 0
  29 H    1     1.9743     3.7308  269 C    0 0 0
  29 H    1     2.0418     3.8585    5 C    0 0 0
  29 H    1     2.4130     4.5599  214 O    0 0 0
  29 H    1     2.5319     4.7847  127 N    0 0 0
  29 H    1     2.6483     5.0046  377 C    0 0 0

  30 H    1     0.9511     1.7973  306 C    0 0 0
  30 H    1     1.9743     3.7308  270 C    0 0 0
  30 H    1     2.0418     3.8585    6 C    0 0 0
  30 H    1     2.4130     4.5600  215 O    0 0 0
  30 H    1     2.5318     4.7845  128 N    0 0 0
  30 H    1     2.6486     5.0050  378 C    0 0 0

  31 H    1     0.9511     1.7973  307 C    0 0 0
  31 H    1     1.9743     3.7308  271 C    0 0 0
  31 H    1     2.0418     3.8585    7 C    0 0 0
  31 H    1     2.4130     4.5599  213 O    0 0 0
  31 H    1     2.5319     4.7847  125 N    0 0 0
  31 H    1     2.6486     5.0050  379 C    0 0 0

  32 H    1     0.9511     1.7973  308 C    0 0 0
  32 H    1     1.9743     3.7308  272 C    0 0 0
  32 H    1     2.0418     3.8585    8 C    0 0 0
  32 H    1     2.4130     4.5600  216 O    0 0 0
  32 H    1     2.5318     4.7845  126 N    0 0 0
  32 H    1     2.6483     5.0046  380 C    0 0 0

  33 H    1     0.9511     1.7973  309 C    0 0 0
  33 H    1     1.9743     3.7308  273 C    0 0 0
  33 H    1     2.0418     3.8585    9 C    0 0 0
  33 H    1     2.4130     4.5599  206 O    0 0 0
  33 H    1     2.5319     4.7847  131 N    0 0 0
  33 H    1     2.6483     5.0046  381 C    0 0 0

  34 H    1     0.9511     1.7973  310 C    0 0 0
  34 H    1     1.9743     3.7308  274 C    0 0 0
  34 H    1     2.0418     3.8585   10 C    0 0 0
  34 H    1     2.4130     4.5600  207 O    0 0 0
  34 H    1     2.5318     4.7845  132 N    0 0 0
  34 H    1     2.6486     5.0050  382 C    0 0 0

  35 H    1     0.9511     1.7973  311 C    0 0 0
  35 H    1     1.9743     3.7308  275 C    0 0 0
  35 H    1     2.0418     3.8585   11 C    0 0 0
  35 H    1     2.4130     4.5599  205 O    0 0 0
  35 H    1     2.5319     4.7847  129 N    0 0 0
  35 H    1     2.6486     5.0050  383 C    0 0 0

  36 H    1     0.9511     1.7973  312 C    0 0 0
  36 H    1     1.9743     3.7308  276 C    0 0 0
  36 H    1     2.0418     3.8585   12 C    0 0 0
  36 H    1     2.4130     4.5600  208 O    0 0 0
  36 H    1     2.5318     4.7845  130 N    0 0 0
  36 H    1     2.6483     5.0046  384 C    0 0 0

  37 H    1     0.9511     1.7973  313 C    0 0 0
  37 H    1     1.9743     3.7308  277 C    0 0 0
  37 H    1     2.0418     3.8585   13 C    0 0 0
  37 H    1     2.4130     4.5599  210 O    0 0 0
  37 H    1     2.5319     4.7847  135 N    0 0 0
  37 H    1     2.6483     5.0046  385 C    0 0 0

  38 H    1     0.9511     1.7973  314 C    0 0 0
  38 H    1     1.9743     3.7308  278 C    0 0 0
  38 H    1     2.0418     3.8585   14 C    0 0 0
  38 H    1     2.4130     4.5600  211 O    0 0 0
  38 H    1     2.5318     4.7845  136 N    0 0 0
  38 H    1     2.6486     5.0050  386 C    0 0 0

  39 H    1     0.9511     1.7973  315 C    0 0 0
  39 H    1     1.9743     3.7308  279 C    0 0 0
  39 H    1     2.0418     3.8585   15 C    0 0 0
  39 H    1     2.4130     4.5599  209 O    0 0 0
  39 H    1     2.5319     4.7847  133 N    0 0 0
  39 H    1     2.6486     5.0050  387 C    0 0 0

  40 H    1     0.9511     1.7973  316 C    0 0 0
  40 H    1     1.9743     3.7308  280 C    0 0 0
  40 H    1     2.0418     3.8585   16 C    0 0 0
  40 H    1     2.4130     4.5600  212 O    0 0 0
  40 H    1     2.5318     4.7845  134 N    0 0 0
  40 H    1     2.6483     5.0046  388 C    0 0 0

  41 H    1     0.9511     1.7973  317 C    0 0 0
  41 H    1     1.9743     3.7308  281 C    0 0 0
  41 H    1     2.0425     3.8598   17 C    0-1 0
  41 H    1     2.4130     4.5600  226 O    0 0 0
  41 H    1     2.5329     4.7865  139 N    0 0 1
  41 H    1     2.6483     5.0046  389 C    0 0 0

  42 H    1     0.9511     1.7973  318 C    0 0 0
  42 H    1     1.9743     3.7308  282 C    0 0 0
  42 H    1     2.0425     3.8598   18 C    0 1 0
  42 H    1     2.4130     4.5600  227 O    0 0 0
  42 H    1     2.5324     4.7856  140 N    0 0 1
  42 H    1     2.6485     5.0049  390 C    0 0 0

  43 H    1     0.9505     1.7963  319 C    0 0 0
  43 H    1     1.9743     3.7308  283 C    0 0 0
  43 H    1     2.0425     3.8598   19 C    0 1 0
  43 H    1     2.4123     4.5585  225 O    0 0 0
  43 H    1     2.5324     4.7856  137 N    0 0-1
  43 H    1     2.6474     5.0028  391 C    0 0 0

  44 H    1     0.9505     1.7963  320 C    0 0 0
  44 H    1     1.9743     3.7308  284 C    0 0 0
  44 H    1     2.0425     3.8598   20 C    0-1 0
  44 H    1     2.4123     4.5585  228 O    0 0 0
  44 H    1     2.5329     4.7865  138 N    0 0-1
  44 H    1     2.6475     5.0030  392 C    0 0 0

  45 H    1     0.9511     1.7973  321 C    0 0 0
  45 H    1     1.9743     3.7308  285 C    0 0 0
  45 H    1     2.0425     3.8598   21 C   -1 0 0
  45 H    1     2.4130     4.5600  218 O    0 0 0
  45 H    1     2.5329     4.7865  143 N    0 1 0
  45 H    1     2.6483     5.0046  393 C    0 0 0

  46 H    1     0.9511     1.7973  322 C    0 0 0
  46 H    1     1.9743     3.7308  286 C    0 0 0
  46 H    1     2.0425     3.8598   22 C    1 0 0
  46 H    1     2.4130     4.5600  219 O    0 0 0
  46 H    1     2.5324     4.7856  144 N    0 1 0
  46 H    1     2.6485     5.0049  394 C    0 0 0

  47 H    1     0.9505     1.7963  323 C    0 0 0
  47 H    1     1.9743     3.7308  287 C    0 0 0
  47 H    1     2.0425     3.8598   23 C    1 0 0
  47 H    1     2.4123     4.5585  217 O    0 0 0
  47 H    1     2.5324     4.7856  141 N    0-1 0
  47 H    1     2.6474     5.0028  395 C    0 0 0

  48 H    1     0.9505     1.7963  324 C    0 0 0
  48 H    1     1.9743     3.7308  288 C    0 0 0
  48 H    1     2.0425     3.8598   24 C   -1 0 0
  48 H    1     2.4123     4.5585  220 O    0 0 0
  48 H    1     2.5329     4.7865  142 N    0-1 0
  48 H    1     2.6475     5.0030  396 C    0 0 0

  49 H    1     0.9511     1.7973  325 C    0 0 0
  49 H    1     1.9743     3.7308  405 C    0 0 0
  49 H    1     2.0425     3.8598   25 C    0 0-1
  49 H    1     2.4130     4.5600  222 O    0 0 0
  49 H    1     2.5329     4.7865  147 N    1 0 0
  49 H    1     2.6483     5.0046  265 C    0 0 0

  50 H    1     0.9511     1.7973  326 C    0 0 0
  50 H    1     1.9743     3.7308  406 C    0 0 0
  50 H    1     2.0425     3.8598   26 C    0 0 1
  50 H    1     2.4130     4.5600  223 O    0 0 0
  50 H    1     2.5324     4.7856  148 N    1 0 0
  50 H    1     2.6485     5.0049  266 C    0 0 0

  51 H    1     0.9505     1.7963  327 C    0 0 0
  51 H    1     1.9743     3.7308  407 C    0 0 0
  51 H    1     2.0425     3.8598   27 C    0 0 1
  51 H    1     2.4123     4.5585  221 O    0 0 0
  51 H    1     2.5324     4.7856  145 N   -1 0 0
  51 H    1     2.6474     5.0028  267 C    0 0 0

  52 H    1     0.9505     1.7963  328 C    0 0 0
  52 H    1     1.9743     3.7308  408 C    0 0 0
  52 H    1     2.0425     3.8598   28 C    0 0-1
  52 H    1     2.4123     4.5585  224 O    0 0 0
  52 H    1     2.5329     4.7865  146 N   -1 0 0
  52 H    1     2.6475     5.0030  268 C    0 0 0

  53 H    1     0.9499     1.7950  329 C    0 0 0
  53 H    1     2.0194     3.8162  353 C    0 0 0
  53 H    1     2.0699     3.9116   26 C    0 0 0
  53 H    1     2.3310     4.4049  235 O    0 0 0
  53 H    1     2.5545     4.8274  146 N    0 0 0
  53 H    1     2.5950     4.9039  397 C    0 0 0

  54 H    1     0.9498     1.7949  330 C    0 0 0
  54 H    1     2.0194     3.8162  354 C    0 0 0
  54 H    1     2.0699     3.9116   27 C    0 0 0
  54 H    1     2.3310     4.4049  233 O    0 0 0
  54 H    1     2.5545     4.8274  147 N    0 0 0
  54 H    1     2.5950     4.9039  398 C    0 0 0

  55 H    1     0.9499     1.7950  331 C    0 0 0
  55 H    1     2.0194     3.8162  355 C    0 0 0
  55 H    1     2.0699     3.9116   28 C    0 0 0
  55 H    1     2.3310     4.4049  234 O    0 0 0
  55 H    1     2.5538     4.8260  148 N    0 0 0
  55 H    1     2.5950     4.9039  399 C    0 0 0

  56 H    1     0.9498     1.7949  332 C    0 0 0
  56 H    1     2.0194     3.8162  356 C    0 0 0
  56 H    1     2.0699     3.9116   25 C    0 0 0
  56 H    1     2.3310     4.4049  236 O    0 0 0
  56 H    1     2.5538     4.8260  145 N    0 0 0
  56 H    1     2.5950     4.9039  400 C    0 0 0

  57 H    1     0.9499     1.7950  333 C    0 0 0
  57 H    1     2.0194     3.8162  357 C    0 0 0
  57 H    1     2.0699     3.9116   22 C    0 0 0
  57 H    1     2.3310     4.4049  239 O    0 0 0
  57 H    1     2.5545     4.8274  142 N    0 0 0
  57 H    1     2.5950     4.9039  401 C    0 0 0

  58 H    1     0.9498     1.7949  334 C    0 0 0
  58 H    1     2.0194     3.8162  358 C    0 0 0
  58 H    1     2.0699     3.9116   23 C    0 0 0
  58 H    1     2.3310     4.4049  237 O    0 0 0
  58 H    1     2.5545     4.8274  143 N    0 0 0
  58 H    1     2.5950     4.9039  402 C    0 0 0

  59 H    1     0.9499     1.7950  335 C    0 0 0
  59 H    1     2.0194     3.8162  359 C    0 0 0
  59 H    1     2.0699     3.9116   24 C    0 0 0
  59 H    1     2.3310     4.4049  238 O    0 0 0
  59 H    1     2.5538     4.8260  144 N    0 0 0
  59 H    1     2.5950     4.9039  403 C    0 0 0

  60 H    1     0.9498     1.7949  336 C    0 0 0
  60 H    1     2.0194     3.8162  360 C    0 0 0
  60 H    1     2.0699     3.9116   21 C    0 0 0
  60 H    1     2.3310     4.4049  240 O    0 0 0
  60 H    1     2.5538     4.8260  141 N    0 0 0
  60 H    1     2.5950     4.9039  404 C    0 0 0

  61 H    1     0.9499     1.7950  337 C    0 0 0
  61 H    1     2.0194     3.8162  361 C    0 0 0
  61 H    1     2.0699     3.9116   18 C    0 0 0
  61 H    1     2.3310     4.4049  231 O    0 0 0
  61 H    1     2.5545     4.8274  138 N    0 0 0
  61 H    1     2.5950     4.9039  289 C    0 0 0

  62 H    1     0.9498     1.7949  338 C    0 0 0
  62 H    1     2.0194     3.8162  362 C    0 0 0
  62 H    1     2.0699     3.9116   19 C    0 0 0
  62 H    1     2.3310     4.4049  229 O    0 0 0
  62 H    1     2.5545     4.8274  139 N    0 0 0
  62 H    1     2.5950     4.9039  290 C    0 0 0

  63 H    1     0.9499     1.7950  339 C    0 0 0
  63 H    1     2.0194     3.8162  363 C    0 0 0
  63 H    1     2.0699     3.9116   20 C    0 0 0
  63 H    1     2.3310     4.4049  230 O    0 0 0
  63 H    1     2.5538     4.8260  140 N    0 0 0
  63 H    1     2.5950     4.9039  291 C    0 0 0

  64 H    1     0.9498     1.7949  340 C    0 0 0
  64 H    1     2.0194     3.8162  364 C    0 0 0
  64 H    1     2.0699     3.9116   17 C    0 0 0
  64 H    1     2.3310     4.4049  232 O    0 0 0
  64 H    1     2.5538     4.8260  137 N    0 0 0
  64 H    1     2.5950     4.9039  292 C    0 0 0

  65 H    1     0.9498     1.7949  341 C    0 0 0
  65 H    1     2.0203     3.8179  365 C    0 0 0
  65 H    1     2.0699     3.9116   14 C    0 0 0
  65 H    1     2.3318     4.4065  247 O    0 0 0
  65 H    1     2.5538     4.8260  134 N    0 0 0
  65 H    1     2.5950     4.9039  293 C    0 0 0

  66 H    1     0.9498     1.7949  342 C    0 0 0
  66 H    1     2.0194     3.8162  366 C    0 0 0
  66 H    1     2.0699     3.9116   15 C    0 0 0
  66 H    1     2.3310     4.4049  245 O    0 0 0
  66 H    1     2.5538     4.8260  135 N    0 0 0
  66 H    1     2.5950     4.9038  294 C    0 0 0

  67 H    1     0.9507     1.7966  343 C    0 0 0
  67 H    1     2.0194     3.8162  367 C    0 0 0
  67 H    1     2.0709     3.9134   16 C    0 0 0
  67 H    1     2.3310     4.4049  246 O    0 0 0
  67 H    1     2.5545     4.8274  136 N    0 0 0
  67 H    1     2.5950     4.9039  295 C    0 0 0

  68 H    1     0.9507     1.7966  344 C    0 0 0
  68 H    1     2.0203     3.8179  368 C    0 0 0
  68 H    1     2.0709     3.9134   13 C    0 0 0
  68 H    1     2.3318     4.4065  248 O    0 0 0
  68 H    1     2.5546     4.8274  133 N    0 0 0
  68 H    1     2.5950     4.9038  296 C    0 0 0

  69 H    1     0.9498     1.7949  345 C    0 0 0
  69 H    1     2.0203     3.8179  369 C    0 0 0
  69 H    1     2.0699     3.9116   10 C    0 0 0
  69 H    1     2.3318     4.4065  251 O    0 0 0
  69 H    1     2.5538     4.8260  130 N    0 0 0
  69 H    1     2.5950     4.9039  297 C    0 0 0

  70 H    1     0.9498     1.7949  346 C    0 0 0
  70 H    1     2.0194     3.8162  370 C    0 0 0
  70 H    1     2.0699     3.9116   11 C    0 0 0
  70 H    1     2.3310     4.4049  249 O    0 0 0
  70 H    1     2.5538     4.8260  131 N    0 0 0
  70 H    1     2.5950     4.9038  298 C    0 0 0

  71 H    1     0.9507     1.7966  347 C    0 0 0
  71 H    1     2.0194     3.8162  371 C    0 0 0
  71 H    1     2.0709     3.9134   12 C    0 0 0
  71 H    1     2.3310     4.4049  250 O    0 0 0
  71 H    1     2.5545     4.8274  132 N    0 0 0
  71 H    1     2.5950     4.9039  299 C    0 0 0

  72 H    1     0.9507     1.7966  348 C    0 0 0
  72 H    1     2.0203     3.8179  372 C    0 0 0
  72 H    1     2.0709     3.9134    9 C    0 0 0
  72 H    1     2.3318     4.4065  252 O    0 0 0
  72 H    1     2.5546     4.8274  129 N    0 0 0
  72 H    1     2.5950     4.9038  300 C    0 0 0

  73 H    1     0.9498     1.7949  349 C    0 0 0
  73 H    1     2.0203     3.8179  373 C    0 0 0
  73 H    1     2.0699     3.9116    6 C    0 0 0
  73 H    1     2.3318     4.4065  243 O    0 0 0
  73 H    1     2.5538     4.8260  126 N    0 0 0
  73 H    1     2.5950     4.9039  301 C    0 0 0

  74 H    1     0.9498     1.7949  350 C    0 0 0
  74 H    1     2.0194     3.8162  374 C    0 0 0
  74 H    1     2.0699     3.9116    7 C    0 0 0
  74 H    1     2.3310     4.4049  241 O    0 0 0
  74 H    1     2.5538     4.8260  127 N    0 0 0
  74 H    1     2.5950     4.9038  302 C    0 0 0

  75 H    1     0.9507     1.7966  351 C    0 0 0
  75 H    1     2.0194     3.8162  375 C    0 0 0
  75 H    1     2.0709     3.9134    8 C    0 0 0
  75 H    1     2.3310     4.4049  242 O    0 0 0
  75 H    1     2.5545     4.8274  128 N    0 0 0
  75 H    1     2.5950     4.9039  303 C    0 0 0

  76 H    1     0.9507     1.7966  352 C    0 0 0
  76 H    1     2.0203     3.8179  376 C    0 0 0
  76 H    1     2.0709     3.9134    5 C    0 0 0
  76 H    1     2.3318     4.4065  244 O    0 0 0
  76 H    1     2.5546     4.8274  125 N    0 0 0
  76 H    1     2.5950     4.9038  304 C    0 0 0

  77 H    1     0.9503     1.7958  409 C    0 0 0
  77 H    1     2.0616     3.8959  376 C    0 0 0
  77 H    1     2.0830     3.9364  269 C    0 0 0
  77 H    1     2.5324     4.7855  157 O    0 0 0
  77 H    1     2.5889     4.8924  204 O    0 0 0
  77 H    1     2.6535     5.0144  377 C    0 0 0

  78 H    1     0.9505     1.7962  410 C    0 0 0
  78 H    1     2.0618     3.8962  373 C    0 0 0
  78 H    1     2.0826     3.9355  270 C    0 0 0
  78 H    1     2.5324     4.7855  158 O    0 0 0
  78 H    1     2.5899     4.8943  201 O    0 0 0
  78 H    1     2.6535     5.0144  378 C    0 0 0

  79 H    1     0.9503     1.7958  411 C    0 0 0
  79 H    1     2.0624     3.8973  374 C    0 0 0
  79 H    1     2.0825     3.9353  271 C    0 0 0
  79 H    1     2.5324     4.7855  159 O    0 0 0
  79 H    1     2.5899     4.8943  202 O    0 0 0
  79 H    1     2.6535     5.0144  379 C    0 0 0

  80 H    1     0.9505     1.7961  412 C    0 0 0
  80 H    1     2.0626     3.8977  375 C    0 0 0
  80 H    1     2.0831     3.9366  272 C    0 0 0
  80 H    1     2.5324     4.7855  160 O    0 0 0
  80 H    1     2.5889     4.8924  203 O    0 0 0
  80 H    1     2.6535     5.0144  380 C    0 0 0

  81 H    1     0.9503     1.7958  413 C    0 0 0
  81 H    1     2.0616     3.8959  372 C    0 0 0
  81 H    1     2.0830     3.9364  273 C    0 0 0
  81 H    1     2.5324     4.7855  161 O    0 0 0
  81 H    1     2.5889     4.8924  200 O    0 0 0
  81 H    1     2.6535     5.0144  381 C    0 0 0

  82 H    1     0.9505     1.7962  414 C    0 0 0
  82 H    1     2.0618     3.8962  369 C    0 0 0
  82 H    1     2.0826     3.9355  274 C    0 0 0
  82 H    1     2.5324     4.7855  162 O    0 0 0
  82 H    1     2.5899     4.8943  197 O    0 0 0
  82 H    1     2.6535     5.0144  382 C    0 0 0

  83 H    1     0.9503     1.7958  415 C    0 0 0
  83 H    1     2.0624     3.8973  370 C    0 0 0
  83 H    1     2.0825     3.9353  275 C    0 0 0
  83 H    1     2.5324     4.7855  163 O    0 0 0
  83 H    1     2.5899     4.8943  198 O    0 0 0
  83 H    1     2.6535     5.0144  383 C    0 0 0

  84 H    1     0.9505     1.7961  416 C    0 0 0
  84 H    1     2.0626     3.8977  371 C    0 0 0
  84 H    1     2.0831     3.9366  276 C    0 0 0
  84 H    1     2.5324     4.7855  164 O    0 0 0
  84 H    1     2.5889     4.8924  199 O    0 0 0
  84 H    1     2.6535     5.0144  384 C    0 0 0

  85 H    1     0.9503     1.7958  417 C    0 0 0
  85 H    1     2.0616     3.8959  368 C    0 0 0
  85 H    1     2.0830     3.9364  277 C    0 0 0
  85 H    1     2.5324     4.7855  165 O    0 0 0
  85 H    1     2.5889     4.8924  196 O    0 0 0
  85 H    1     2.6535     5.0144  385 C    0 0 0

  86 H    1     0.9505     1.7962  418 C    0 0 0
  86 H    1     2.0618     3.8962  365 C    0 0 0
  86 H    1     2.0826     3.9355  278 C    0 0 0
  86 H    1     2.5324     4.7855  166 O    0 0 0
  86 H    1     2.5899     4.8943  193 O    0 0 0
  86 H    1     2.6535     5.0144  386 C    0 0 0

  87 H    1     0.9503     1.7958  419 C    0 0 0
  87 H    1     2.0624     3.8973  366 C    0 0 0
  87 H    1     2.0825     3.9353  279 C    0 0 0
  87 H    1     2.5324     4.7855  167 O    0 0 0
  87 H    1     2.5899     4.8943  194 O    0 0 0
  87 H    1     2.6535     5.0144  387 C    0 0 0

  88 H    1     0.9505     1.7961  420 C    0 0 0
  88 H    1     2.0626     3.8977  367 C    0 0 0
  88 H    1     2.0831     3.9366  280 C    0 0 0
  88 H    1     2.5324     4.7855  168 O    0 0 0
  88 H    1     2.5889     4.8924  195 O    0 0 0
  88 H    1     2.6535     5.0144  388 C    0 0 0

  89 H    1     0.9505     1.7962  421 C    0 0 0
  89 H    1     2.0626     3.8977  364 C    0 0 0
  89 H    1     2.0830     3.9362  281 C    0 1 0
  89 H    1     2.5321     4.7849  169 O    0 1 0
  89 H    1     2.5899     4.8943  192 O    0 0 0
  89 H    1     2.6533     5.0139  389 C    0 1 0

  90 H    1     0.9505     1.7962  422 C    0 0 0
  90 H    1     2.0626     3.8977  361 C    0 0 0
  90 H    1     2.0830     3.9362  282 C    0-1 0
  90 H    1     2.5321     4.7849  170 O    0-1 0
  90 H    1     2.5889     4.8924  189 O    0 0 0
  90 H    1     2.6532     5.0139  390 C    0-1 0

  91 H    1     0.9515     1.7980  423 C    0 0 0
  91 H    1     2.0626     3.8977  362 C    0 0 0
  91 H    1     2.0830     3.9362  283 C    0-1 0
  91 H    1     2.5320     4.7848  171 O    0-1 0
  91 H    1     2.5889     4.8924  190 O    0 0 0
  91 H    1     2.6536     5.0146  391 C    0-1 0

  92 H    1     0.9515     1.7980  424 C    0 0 0
  92 H    1     2.0626     3.8977  363 C    0 0 0
  92 H    1     2.0830     3.9362  284 C    0 1 0
  92 H    1     2.5320     4.7848  172 O    0 1 0
  92 H    1     2.5899     4.8943  191 O    0 0 0
  92 H    1     2.6536     5.0146  392 C    0 1 0

  93 H    1     0.9505     1.7962  425 C    0 0 0
  93 H    1     2.0626     3.8977  360 C    0 0 0
  93 H    1     2.0830     3.9362  285 C    1 0 0
  93 H    1     2.5321     4.7849  173 O    1 0 0
  93 H    1     2.5899     4.8943  188 O    0 0 0
  93 H    1     2.6533     5.0139  393 C    1 0 0

  94 H    1     0.9505     1.7962  426 C    0 0 0
  94 H    1     2.0626     3.8977  357 C    0 0 0
  94 H    1     2.0830     3.9362  286 C   -1 0 0
  94 H    1     2.5321     4.7849  174 O   -1 0 0
  94 H    1     2.5889     4.8924  185 O    0 0 0
  94 H    1     2.6532     5.0139  394 C   -1 0 0

  95 H    1     0.9515     1.7980  427 C    0 0 0
  95 H    1     2.0626     3.8977  358 C    0 0 0
  95 H    1     2.0830     3.9362  287 C   -1 0 0
  95 H    1     2.5320     4.7848  175 O   -1 0 0
  95 H    1     2.5889     4.8924  186 O    0 0 0
  95 H    1     2.6536     5.0146  395 C   -1 0 0

  96 H    1     0.9515     1.7980  428 C    0 0 0
  96 H    1     2.0626     3.8977  359 C    0 0 0
  96 H    1     2.0830     3.9362  288 C    1 0 0
  96 H    1     2.5320     4.7848  176 O    1 0 0
  96 H    1     2.5899     4.8943  187 O    0 0 0
  96 H    1     2.6536     5.0146  396 C    1 0 0

  97 H    1     0.9505     1.7962    1 C    0 0 0
  97 H    1     2.0626     3.8977  356 C    0 0 0
  97 H    1     2.0830     3.9362  405 C    0 0 1
  97 H    1     2.5321     4.7849  177 O    0 0 1
  97 H    1     2.5899     4.8943  184 O    0 0 0
  97 H    1     2.6533     5.0139  265 C    0 0 1

  98 H    1     0.9505     1.7962    2 C    0 0 0
  98 H    1     2.0626     3.8977  353 C    0 0 0
  98 H    1     2.0830     3.9362  406 C    0 0-1
  98 H    1     2.5321     4.7849  178 O    0 0-1
  98 H    1     2.5889     4.8924  181 O    0 0 0
  98 H    1     2.6532     5.0139  266 C    0 0-1

  99 H    1     0.9515     1.7980    3 C    0 0 0
  99 H    1     2.0626     3.8977  354 C    0 0 0
  99 H    1     2.0830     3.9362  407 C    0 0-1
  99 H    1     2.5320     4.7848  179 O    0 0-1
  99 H    1     2.5889     4.8924  182 O    0 0 0
  99 H    1     2.6536     5.0146  267 C    0 0-1

 100 H    1     0.9515     1.7980    4 C    0 0 0
 100 H    1     2.0626     3.8977  355 C    0 0 0
 100 H    1     2.0830     3.9362  408 C    0 0 1
 100 H    1     2.5320     4.7848  180 O    0 0 1
 100 H    1     2.5899     4.8943  183 O    0 0 0
 100 H    1     2.6536     5.0146  268 C    0 0 1

 101 FE   1     2.0401     3.8552  149 O    0 0 0
 101 FE   1     2.1377     4.0396  205 O    0 0 0
 101 FE   1     2.1419     4.0477  229 O    0 0 0
 101 FE   1     2.1745     4.1091  263 F    0 0 0
 101 FE   1     2.1789     4.1175  181 O    0 0 0
 101 FE   1     2.1880     4.1346  157 O    0 0 0

 102 FE   1     2.0401     3.8552  150 O    0 0 0
 102 FE   1     2.1367     4.0378  206 O    0 0 0
 102 FE   1     2.1429     4.0495  230 O    0 0 0
 102 FE   1     2.1744     4.1091  261 F    0 0 0
 102 FE   1     2.1787     4.1171  182 O    0 0 0
 102 FE   1     2.1872     4.1332  158 O    0 0 0

 103 FE   1     2.0401     3.8552  151 O    0 0 0
 103 FE   1     2.1378     4.0399  207 O    0 0 0
 103 FE   1     2.1419     4.0477  231 O    0 0 0
 103 FE   1     2.1737     4.1078  260 F    0 0 0
 103 FE   1     2.1781     4.1161  183 O    0 0 0
 103 FE   1     2.1872     4.1332  159 O    0 0 0

 104 FE   1     2.0401     3.8552  152 O    0 0 0
 104 FE   1     2.1368     4.0380  208 O    0 0 0
 104 FE   1     2.1429     4.0495  232 O    0 0 0
 104 FE   1     2.1737     4.1077  258 F    0 0 0
 104 FE   1     2.1779     4.1157  184 O    0 0 0
 104 FE   1     2.1880     4.1346  160 O    0 0 0

 105 FE   1     2.0401     3.8552  150 O    0 0 0
 105 FE   1     2.1377     4.0396  209 O    0 0 0
 105 FE   1     2.1419     4.0477  233 O    0 0 0
 105 FE   1     2.1745     4.1091  253 O    0 0 0
 105 FE   1     2.1789     4.1175  185 O    0 0 0
 105 FE   1     2.1880     4.1346  161 O    0 0 0

 106 FE   1     2.0401     3.8552  151 O    0 0 0
 106 FE   1     2.1367     4.0378  210 O    0 0 0
 106 FE   1     2.1429     4.0495  234 O    0 0 0
 106 FE   1     2.1787     4.1171  186 O    0 0 0
 106 FE   1     2.1872     4.1332  162 O    0 0 0
 106 FE   1     3.1331     5.9207  382 C    0 0 0

 107 FE   1     2.0401     3.8552  149 O    0 0 0
 107 FE   1     2.1378     4.0399  211 O    0 0 0
 107 FE   1     2.1419     4.0477  235 O    0 0 0
 107 FE   1     2.1781     4.1161  187 O    0 0 0
 107 FE   1     2.1872     4.1332  163 O    0 0 0
 107 FE   1     3.1328     5.9202  383 C    0 0 0

 108 FE   1     2.0401     3.8552  152 O    0 0 0
 108 FE   1     2.1368     4.0380  212 O    0 0 0
 108 FE   1     2.1429     4.0495  236 O    0 0 0
 108 FE   1     2.1779     4.1157  188 O    0 0 0
 108 FE   1     2.1880     4.1346  164 O    0 0 0
 108 FE   1     3.1337     5.9218  384 C    0 0 0

 109 FE   1     2.0401     3.8552  151 O    0 0 0
 109 FE   1     2.1377     4.0396  213 O    0 0 0
 109 FE   1     2.1419     4.0477  237 O    0 0 0
 109 FE   1     2.1789     4.1175  189 O    0 0 0
 109 FE   1     2.1880     4.1346  165 O    0 0 0
 109 FE   1     3.1334     5.9212  385 C    0 0 0

 110 FE   1     2.0401     3.8552  149 O    0 0 0
 110 FE   1     2.1367     4.0378  214 O    0 0 0
 110 FE   1     2.1429     4.0495  238 O    0 0 0
 110 FE   1     2.1787     4.1171  190 O    0 0 0
 110 FE   1     2.1872     4.1332  166 O    0 0 0
 110 FE   1     3.1331     5.9207  386 C    0 0 0

 111 FE   1     2.0401     3.8552  150 O    0 0 0
 111 FE   1     2.1378     4.0399  215 O    0 0 0
 111 FE   1     2.1419     4.0477  239 O    0 0 0
 111 FE   1     2.1737     4.1078  254 O    0 0 0
 111 FE   1     2.1781     4.1161  191 O    0 0 0
 111 FE   1     2.1872     4.1332  167 O    0 0 0

 112 FE   1     2.0401     3.8552  152 O    0 0 0
 112 FE   1     2.1368     4.0380  216 O    0 0 0
 112 FE   1     2.1429     4.0495  240 O    0 0 0
 112 FE   1     2.1779     4.1157  192 O    0 0 0
 112 FE   1     2.1880     4.1346  168 O    0 0 0
 112 FE   1     3.1337     5.9218  388 C    0 0 0

 113 FE   1     2.0394     3.8539  153 O    0 0 0
 113 FE   1     2.1370     4.0383  217 O    0 0 0
 113 FE   1     2.1429     4.0495  241 O    0 0 0
 113 FE   1     2.1779     4.1157  193 O    0 0 0
 113 FE   1     2.1880     4.1346  169 O    0 0 0
 113 FE   1     3.1337     5.9218  389 C    0 0 0

 114 FE   1     2.0401     3.8552  154 O    0 0 0
 114 FE   1     2.1368     4.0380  218 O    0 0 0
 114 FE   1     2.1419     4.0477  242 O    0 0 0
 114 FE   1     2.1737     4.1078  255 O    0 0 0
 114 FE   1     2.1779     4.1157  194 O    0 0 0
 114 FE   1     2.1880     4.1346  170 O    0 0 0

 115 FE   1     2.0401     3.8552  155 O    0 0 0
 115 FE   1     2.1367     4.0378  219 O    0 0 0
 115 FE   1     2.1429     4.0495  243 O    0 0 0
 115 FE   1     2.1787     4.1171  195 O    0 0 0
 115 FE   1     2.1880     4.1346  171 O    0 0 0
 115 FE   1     3.1337     5.9218  391 C    0 0 0

 116 FE   1     2.0394     3.8539  156 O    0 0 0
 116 FE   1     2.1368     4.0381  220 O    0 0 0
 116 FE   1     2.1419     4.0477  244 O    0 0 0
 116 FE   1     2.1787     4.1171  196 O    0 0 0
 116 FE   1     2.1880     4.1346  172 O    0 0 0
 116 FE   1     3.1334     5.9212  392 C    0 0 0

 117 FE   1     2.0394     3.8539  154 O    0 0 0
 117 FE   1     2.1370     4.0383  221 O    0 0 0
 117 FE   1     2.1429     4.0495  245 O    0 0 0
 117 FE   1     2.1744     4.1091  256 O    0 0 0
 117 FE   1     2.1779     4.1157  197 O    0 0 0
 117 FE   1     2.1880     4.1346  173 O    0 0 0

 118 FE   1     2.0401     3.8552  155 O    0 0 0
 118 FE   1     2.1368     4.0380  222 O    0 0 0
 118 FE   1     2.1419     4.0477  246 O    0 0 0
 118 FE   1     2.1779     4.1157  198 O    0 0 0
 118 FE   1     2.1880     4.1346  174 O    0 0 0
 118 FE   1     3.1334     5.9212  394 C    0 0 0

 119 FE   1     2.0401     3.8552  153 O    0 0 0
 119 FE   1     2.1367     4.0378  223 O    0 0 0
 119 FE   1     2.1429     4.0495  247 O    0 0 0
 119 FE   1     2.1787     4.1171  199 O    0 0 0
 119 FE   1     2.1880     4.1346  175 O    0 0 0
 119 FE   1     3.1337     5.9218  395 C    0 0 0

 120 FE   1     2.0394     3.8539  156 O    0 0 0
 120 FE   1     2.1368     4.0381  224 O    0 0 0
 120 FE   1     2.1419     4.0477  248 O    0 0 0
 120 FE   1     2.1787     4.1171  200 O    0 0 0
 120 FE   1     2.1880     4.1346  176 O    0 0 0
 120 FE   1     3.1334     5.9212  396 C    0 0 0

 121 FE   1     2.0394     3.8539  155 O    0 0 0
 121 FE   1     2.1370     4.0383  225 O    0 0 0
 121 FE   1     2.1429     4.0495  249 O    0 0 0
 121 FE   1     2.1744     4.1091  264 F    0 0 0
 121 FE   1     2.1779     4.1157  201 O    0 0 0
 121 FE   1     2.1880     4.1346  177 O    0 0 0

 122 FE   1     2.0401     3.8552  153 O    0 0 0
 122 FE   1     2.1368     4.0380  226 O    0 0 0
 122 FE   1     2.1419     4.0477  250 O    0 0 0
 122 FE   1     2.1737     4.1078  259 F    0 0 0
 122 FE   1     2.1779     4.1157  202 O    0 0 0
 122 FE   1     2.1880     4.1346  178 O    0 0 0

 123 FE   1     2.0401     3.8552  154 O    0 0 0
 123 FE   1     2.1367     4.0378  227 O    0 0 0
 123 FE   1     2.1429     4.0495  251 O    0 0 0
 123 FE   1     2.1744     4.1091  257 F    0 0 0
 123 FE   1     2.1787     4.1171  203 O    0 0 0
 123 FE   1     2.1880     4.1346  179 O    0 0 0

 124 FE   1     2.0394     3.8539  156 O    0 0 0
 124 FE   1     2.1368     4.0381  228 O    0 0 0
 124 FE   1     2.1419     4.0477  252 O    0 0 0
 124 FE   1     2.1752     4.1105  262 F    0 0 0
 124 FE   1     2.1787     4.1171  204 O    0 0 0
 124 FE   1     2.1880     4.1346  180 O    0 0 0

 125 N    1     1.2348     2.3335  127 N    0 0 0
 125 N    1     1.3945     2.6352    5 C    0 0 0
 125 N    1     2.2617     4.2741    7 C    0 0 0
 125 N    1     2.3923     4.5207  352 C    0 0 0
 125 N    1     2.4798     4.6862  305 C    0 0 0
 125 N    1     2.5319     4.7847   31 H    0 0 0

 126 N    1     1.2348     2.3335  128 N    0 0 0
 126 N    1     1.3944     2.6350    6 C    0 0 0
 126 N    1     2.2617     4.2740    8 C    0 0 0
 126 N    1     2.3922     4.5206  349 C    0 0 0
 126 N    1     2.4797     4.6860  306 C    0 0 0
 126 N    1     2.5318     4.7845   32 H    0 0 0

 127 N    1     1.2348     2.3335  125 N    0 0 0
 127 N    1     1.3945     2.6352    7 C    0 0 0
 127 N    1     2.2617     4.2741    5 C    0 0 0
 127 N    1     2.3923     4.5207  350 C    0 0 0
 127 N    1     2.4798     4.6862  307 C    0 0 0
 127 N    1     2.5319     4.7847   29 H    0 0 0

 128 N    1     1.2348     2.3335  126 N    0 0 0
 128 N    1     1.3944     2.6350    8 C    0 0 0
 128 N    1     2.2617     4.2740    6 C    0 0 0
 128 N    1     2.3922     4.5206  351 C    0 0 0
 128 N    1     2.4797     4.6860  308 C    0 0 0
 128 N    1     2.5318     4.7845   30 H    0 0 0

 129 N    1     1.2348     2.3335  131 N    0 0 0
 129 N    1     1.3945     2.6352    9 C    0 0 0
 129 N    1     2.2617     4.2741   11 C    0 0 0
 129 N    1     2.3923     4.5207  348 C    0 0 0
 129 N    1     2.4798     4.6862  309 C    0 0 0
 129 N    1     2.5319     4.7847   35 H    0 0 0

 130 N    1     1.2348     2.3335  132 N    0 0 0
 130 N    1     1.3944     2.6350   10 C    0 0 0
 130 N    1     2.2617     4.2740   12 C    0 0 0
 130 N    1     2.3922     4.5206  345 C    0 0 0
 130 N    1     2.4797     4.6860  310 C    0 0 0
 130 N    1     2.5318     4.7845   36 H    0 0 0

 131 N    1     1.2348     2.3335  129 N    0 0 0
 131 N    1     1.3945     2.6352   11 C    0 0 0
 131 N    1     2.2617     4.2741    9 C    0 0 0
 131 N    1     2.3923     4.5207  346 C    0 0 0
 131 N    1     2.4798     4.6862  311 C    0 0 0
 131 N    1     2.5319     4.7847   33 H    0 0 0

 132 N    1     1.2348     2.3335  130 N    0 0 0
 132 N    1     1.3944     2.6350   12 C    0 0 0
 132 N    1     2.2617     4.2740   10 C    0 0 0
 132 N    1     2.3922     4.5206  347 C    0 0 0
 132 N    1     2.4797     4.6860  312 C    0 0 0
 132 N    1     2.5318     4.7845   34 H    0 0 0

 133 N    1     1.2348     2.3335  135 N    0 0 0
 133 N    1     1.3945     2.6352   13 C    0 0 0
 133 N    1     2.2617     4.2741   15 C    0 0 0
 133 N    1     2.3923     4.5207  344 C    0 0 0
 133 N    1     2.4798     4.6862  313 C    0 0 0
 133 N    1     2.5319     4.7847   39 H    0 0 0

 134 N    1     1.2348     2.3335  136 N    0 0 0
 134 N    1     1.3944     2.6350   14 C    0 0 0
 134 N    1     2.2617     4.2740   16 C    0 0 0
 134 N    1     2.3922     4.5206  341 C    0 0 0
 134 N    1     2.4797     4.6860  314 C    0 0 0
 134 N    1     2.5318     4.7845   40 H    0 0 0

 135 N    1     1.2348     2.3335  133 N    0 0 0
 135 N    1     1.3945     2.6352   15 C    0 0 0
 135 N    1     2.2617     4.2741   13 C    0 0 0
 135 N    1     2.3923     4.5207  342 C    0 0 0
 135 N    1     2.4798     4.6862  315 C    0 0 0
 135 N    1     2.5319     4.7847   37 H    0 0 0

 136 N    1     1.2348     2.3335  134 N    0 0 0
 136 N    1     1.3944     2.6350   16 C    0 0 0
 136 N    1     2.2617     4.2740   14 C    0 0 0
 136 N    1     2.3922     4.5206  343 C    0 0 0
 136 N    1     2.4797     4.6860  316 C    0 0 0
 136 N    1     2.5318     4.7845   38 H    0 0 0

 137 N    1     1.2350     2.3338  139 N    0 1 1
 137 N    1     1.3944     2.6350   17 C    0 0 0
 137 N    1     2.2626     4.2757   19 C    0 1 1
 137 N    1     2.3922     4.5206  340 C    0 0 0
 137 N    1     2.4801     4.6867  317 C    0 1 0
 137 N    1     2.5324     4.7856   43 H    0 0 1

 138 N    1     1.2350     2.3338  140 N    0-1 1
 138 N    1     1.3943     2.6348   18 C    0 0 0
 138 N    1     2.2622     4.2750   20 C    0-1 1
 138 N    1     2.3927     4.5216  337 C    0 0 0
 138 N    1     2.4795     4.6857  318 C    0-1 0
 138 N    1     2.5329     4.7865   44 H    0 0 1

 139 N    1     1.2350     2.3338  137 N    0-1-1
 139 N    1     1.3943     2.6348   19 C    0 0 0
 139 N    1     2.2622     4.2750   17 C    0-1-1
 139 N    1     2.3926     4.5214  338 C    0 0 0
 139 N    1     2.4787     4.6841  319 C    0-1 0
 139 N    1     2.5329     4.7865   41 H    0 0-1

 140 N    1     1.2350     2.3338  138 N    0 1-1
 140 N    1     1.3944     2.6350   20 C    0 0 0
 140 N    1     2.2626     4.2757   18 C    0 1-1
 140 N    1     2.3923     4.5207  339 C    0 0 0
 140 N    1     2.4793     4.6852  320 C    0 1 0
 140 N    1     2.5324     4.7856   42 H    0 0-1

 141 N    1     1.2350     2.3338  143 N    1 1 0
 141 N    1     1.3944     2.6350   21 C    0 0 0
 141 N    1     2.2626     4.2757   23 C    1 1 0
 141 N    1     2.3922     4.5206  336 C    0 0 0
 141 N    1     2.4801     4.6867  321 C    1 0 0
 141 N    1     2.5324     4.7856   47 H    0 1 0

 142 N    1     1.2350     2.3338  144 N   -1 1 0
 142 N    1     1.3943     2.6348   22 C    0 0 0
 142 N    1     2.2622     4.2750   24 C   -1 1 0
 142 N    1     2.3927     4.5216  333 C    0 0 0
 142 N    1     2.4795     4.6857  322 C   -1 0 0
 142 N    1     2.5329     4.7865   48 H    0 1 0

 143 N    1     1.2350     2.3338  141 N   -1-1 0
 143 N    1     1.3943     2.6348   23 C    0 0 0
 143 N    1     2.2622     4.2750   21 C   -1-1 0
 143 N    1     2.3926     4.5214  334 C    0 0 0
 143 N    1     2.4787     4.6841  323 C   -1 0 0
 143 N    1     2.5329     4.7865   45 H    0-1 0

 144 N    1     1.2350     2.3338  142 N    1-1 0
 144 N    1     1.3944     2.6350   24 C    0 0 0
 144 N    1     2.2626     4.2757   22 C    1-1 0
 144 N    1     2.3923     4.5207  335 C    0 0 0
 144 N    1     2.4793     4.6852  324 C    1 0 0
 144 N    1     2.5324     4.7856   46 H    0-1 0

 145 N    1     1.2350     2.3338  147 N    1 0 1
 145 N    1     1.3944     2.6350   25 C    0 0 0
 145 N    1     2.2626     4.2757   27 C    1 0 1
 145 N    1     2.3922     4.5206  332 C    0 0 0
 145 N    1     2.4801     4.6867  325 C    0 0 1
 145 N    1     2.5324     4.7856   51 H    1 0 0

 146 N    1     1.2350     2.3338  148 N    1 0-1
 146 N    1     1.3943     2.6348   26 C    0 0 0
 146 N    1     2.2622     4.2750   28 C    1 0-1
 146 N    1     2.3927     4.5216  329 C    0 0 0
 146 N    1     2.4795     4.6857  326 C    0 0-1
 146 N    1     2.5329     4.7865   52 H    1 0 0

 147 N    1     1.2350     2.3338  145 N   -1 0-1
 147 N    1     1.3943     2.6348   27 C    0 0 0
 147 N    1     2.2622     4.2750   25 C   -1 0-1
 147 N    1     2.3926     4.5214  330 C    0 0 0
 147 N    1     2.4787     4.6841  327 C    0 0-1
 147 N    1     2.5329     4.7865   49 H   -1 0 0

 148 N    1     1.2350     2.3338  146 N   -1 0 1
 148 N    1     1.3944     2.6350   28 C    0 0 0
 148 N    1     2.2626     4.2757   26 C   -1 0 1
 148 N    1     2.3923     4.5207  331 C    0 0 0
 148 N    1     2.4793     4.6852  328 C    0 0 1
 148 N    1     2.5324     4.7856   50 H   -1 0 0

 149 O    2     2.0401     3.8552  101 FE   0 0 0  107 FE   0 0 0
 149 O    1     2.0401     3.8552  110 FE   0 0 0
 149 O    1     2.9875     5.6456  211 O    0 0 0
 149 O    2     2.9879     5.6463  205 O    0 0 0  214 O    0 0 0
 149 O    3     3.0101     5.6883  229 O    0 0 0  235 O    0 0 0  238 O    0 0 0
 149 O    1     3.1100     5.8771  187 O    0 0 0

 150 O    2     2.0401     3.8552  105 FE   0 0 0  111 FE   0 0 0
 150 O    1     2.0401     3.8552  102 FE   0 0 0
 150 O    1     2.9875     5.6456  215 O    0 0 0
 150 O    2     2.9879     5.6463  206 O    0 0 0  209 O    0 0 0
 150 O    3     3.0101     5.6883  230 O    0 0 0  233 O    0 0 0  239 O    0 0 0
 150 O    1     3.1100     5.8771  191 O    0 0 0

 151 O    2     2.0401     3.8552  103 FE   0 0 0  109 FE   0 0 0
 151 O    1     2.0401     3.8552  106 FE   0 0 0
 151 O    1     2.9875     5.6456  207 O    0 0 0
 151 O    2     2.9879     5.6463  210 O    0 0 0  213 O    0 0 0
 151 O    3     3.0101     5.6883  231 O    0 0 0  234 O    0 0 0  237 O    0 0 0
 151 O    1     3.1100     5.8771  183 O    0 0 0

 152 O    3     2.0401     3.8552  104 FE   0 0 0  108 FE   0 0 0  112 FE   0 0 0
 152 O    3     2.9875     5.6456  208 O    0 0 0  212 O    0 0 0  216 O    0 0 0
 152 O    3     3.0101     5.6883  232 O    0 0 0  236 O    0 0 0  240 O    0 0 0
 152 O    3     3.1100     5.8771  184 O    0 0 0  188 O    0 0 0  192 O    0 0 0
 152 O    3     3.1321     5.9188  160 O    0 0 0  164 O    0 0 0  168 O    0 0 0
 152 O    3     3.3808     6.3889  292 C    0 0 0  400 C    0 0 0  404 C    0 0 0

 153 O    1     2.0394     3.8539  113 FE   0 0 0
 153 O    1     2.0401     3.8552  122 FE   0 0 0
 153 O    1     2.0401     3.8552  119 FE   0 0 0
 153 O    1     2.9868     5.6442  226 O    0 0 0
 153 O    1     2.9875     5.6456  217 O    0 0 0
 153 O    1     2.9879     5.6463  223 O    0 0 0

 154 O    1     2.0394     3.8539  117 FE   0 0 0
 154 O    1     2.0401     3.8552  114 FE   0 0 0
 154 O    1     2.0401     3.8552  123 FE   0 0 0
 154 O    1     2.9868     5.6442  218 O    0 0 0
 154 O    1     2.9875     5.6456  221 O    0 0 0
 154 O    1     2.9879     5.6463  227 O    0 0 0

 155 O    1     2.0394     3.8539  121 FE   0 0 0
 155 O    1     2.0401     3.8552  118 FE   0 0 0
 155 O    1     2.0401     3.8552  115 FE   0 0 0
 155 O    1     2.9868     5.6442  222 O    0 0 0
 155 O    1     2.9875     5.6456  225 O    0 0 0
 155 O    1     2.9879     5.6463  219 O    0 0 0

 156 O    3     2.0394     3.8539  116 FE   0 0 0  120 FE   0 0 0  124 FE   0 0 0
 156 O    3     2.9872     5.6450  220 O    0 0 0  224 O    0 0 0  228 O    0 0 0
 156 O    3     3.0097     5.6876  244 O    0 0 0  248 O    0 0 0  252 O    0 0 0
 156 O    3     3.1109     5.8787  196 O    0 0 0  200 O    0 0 0  204 O    0 0 0
 156 O    3     3.1313     5.9172  172 O    0 0 0  176 O    0 0 0  180 O    0 0 0
 156 O    3     3.3812     6.3895  296 C    0 0 0  300 C    0 0 0  304 C    0 0 0

 157 O    1     1.2232     2.3115  377 C    0 0 0
 157 O    1     2.1880     4.1346  101 FE   0 0 0
 157 O    1     2.2651     4.2804  214 O    0 0 0
 157 O    1     2.3805     4.4984  269 C    0 0 0
 157 O    1     2.5324     4.7855   77 H    0 0 0
 157 O    1     2.8187     5.3266  409 C    0 0 0

 158 O    1     1.2235     2.3121  378 C    0 0 0
 158 O    1     2.1872     4.1332  102 FE   0 0 0
 158 O    1     2.2647     4.2796  215 O    0 0 0
 158 O    1     2.3813     4.5000  270 C    0 0 0
 158 O    1     2.5324     4.7855   78 H    0 0 0
 158 O    1     2.8198     5.3286  410 C    0 0 0

 159 O    1     1.2232     2.3115  379 C    0 0 0
 159 O    1     2.1872     4.1332  103 FE   0 0 0
 159 O    1     2.2647     4.2796  213 O    0 0 0
 159 O    1     2.3810     4.4995  271 C    0 0 0
 159 O    1     2.5324     4.7855   79 H    0 0 0
 159 O    1     2.8196     5.3283  411 C    0 0 0

 160 O    1     1.2235     2.3121  380 C    0 0 0
 160 O    1     2.1880     4.1346  104 FE   0 0 0
 160 O    1     2.2651     4.2804  216 O    0 0 0
 160 O    1     2.3807     4.4989  272 C    0 0 0
 160 O    1     2.5324     4.7855   80 H    0 0 0
 160 O    1     2.8189     5.3269  412 C    0 0 0

 161 O    1     1.2232     2.3115  381 C    0 0 0
 161 O    1     2.1880     4.1346  105 FE   0 0 0
 161 O    1     2.2651     4.2804  206 O    0 0 0
 161 O    1     2.3805     4.4984  273 C    0 0 0
 161 O    1     2.5324     4.7855   81 H    0 0 0
 161 O    1     2.8187     5.3266  413 C    0 0 0

 162 O    1     1.2235     2.3121  382 C    0 0 0
 162 O    1     2.1872     4.1332  106 FE   0 0 0
 162 O    1     2.2647     4.2796  207 O    0 0 0
 162 O    1     2.3813     4.5000  274 C    0 0 0
 162 O    1     2.5324     4.7855   82 H    0 0 0
 162 O    1     2.8198     5.3286  414 C    0 0 0

 163 O    1     1.2232     2.3115  383 C    0 0 0
 163 O    1     2.1872     4.1332  107 FE   0 0 0
 163 O    1     2.2647     4.2796  205 O    0 0 0
 163 O    1     2.3810     4.4995  275 C    0 0 0
 163 O    1     2.5324     4.7855   83 H    0 0 0
 163 O    1     2.8196     5.3283  415 C    0 0 0

 164 O    1     1.2235     2.3121  384 C    0 0 0
 164 O    1     2.1880     4.1346  108 FE   0 0 0
 164 O    1     2.2651     4.2804  208 O    0 0 0
 164 O    1     2.3807     4.4989  276 C    0 0 0
 164 O    1     2.5324     4.7855   84 H    0 0 0
 164 O    1     2.8189     5.3269  416 C    0 0 0

 165 O    1     1.2232     2.3115  385 C    0 0 0
 165 O    1     2.1880     4.1346  109 FE   0 0 0
 165 O    1     2.2651     4.2804  210 O    0 0 0
 165 O    1     2.3805     4.4984  277 C    0 0 0
 165 O    1     2.5324     4.7855   85 H    0 0 0
 165 O    1     2.8187     5.3266  417 C    0 0 0

 166 O    1     1.2235     2.3121  386 C    0 0 0
 166 O    1     2.1872     4.1332  110 FE   0 0 0
 166 O    1     2.2647     4.2796  211 O    0 0 0
 166 O    1     2.3813     4.5000  278 C    0 0 0
 166 O    1     2.5324     4.7855   86 H    0 0 0
 166 O    1     2.8198     5.3286  418 C    0 0 0

 167 O    1     1.2232     2.3115  387 C    0 0 0
 167 O    1     2.1872     4.1332  111 FE   0 0 0
 167 O    1     2.2647     4.2796  209 O    0 0 0
 167 O    1     2.3810     4.4995  279 C    0 0 0
 167 O    1     2.5324     4.7855   87 H    0 0 0
 167 O    1     2.8196     5.3283  419 C    0 0 0

 168 O    1     1.2235     2.3121  388 C    0 0 0
 168 O    1     2.1880     4.1346  112 FE   0 0 0
 168 O    1     2.2651     4.2804  212 O    0 0 0
 168 O    1     2.3807     4.4989  280 C    0 0 0
 168 O    1     2.5324     4.7855   88 H    0 0 0
 168 O    1     2.8189     5.3269  420 C    0 0 0

 169 O    1     1.2235     2.3121  389 C    0 0 0
 169 O    1     2.1880     4.1346  113 FE   0 0 0
 169 O    1     2.2651     4.2804  226 O    0 0 0
 169 O    1     2.3807     4.4989  281 C    0 0 0
 169 O    1     2.5321     4.7849   89 H    0-1 0
 169 O    1     2.8195     5.3281  421 C    0-1 0

 170 O    1     1.2232     2.3115  390 C    0 0 0
 170 O    1     2.1880     4.1346  114 FE   0 0 0
 170 O    1     2.2651     4.2804  227 O    0 0 0
 170 O    1     2.3807     4.4989  282 C    0 0 0
 170 O    1     2.5321     4.7849   90 H    0 1 0
 170 O    1     2.8195     5.3281  422 C    0 1 0

 171 O    1     1.2235     2.3121  391 C    0 0 0
 171 O    1     2.1880     4.1346  115 FE   0 0 0
 171 O    1     2.2651     4.2804  225 O    0 0 0
 171 O    1     2.3799     4.4974  283 C    0 0 0
 171 O    1     2.5320     4.7848   91 H    0 1 0
 171 O    1     2.8195     5.3281  423 C    0 1 0

 172 O    1     1.2232     2.3115  392 C    0 0 0
 172 O    1     2.1880     4.1346  116 FE   0 0 0
 172 O    1     2.2651     4.2804  228 O    0 0 0
 172 O    1     2.3799     4.4974  284 C    0 0 0
 172 O    1     2.5320     4.7848   92 H    0-1 0
 172 O    1     2.8195     5.3281  424 C    0-1 0

 173 O    1     1.2235     2.3121  393 C    0 0 0
 173 O    1     2.1880     4.1346  117 FE   0 0 0
 173 O    1     2.2651     4.2804  218 O    0 0 0
 173 O    1     2.3807     4.4989  285 C    0 0 0
 173 O    1     2.5321     4.7849   93 H   -1 0 0
 173 O    1     2.8195     5.3281  425 C   -1 0 0

 174 O    1     1.2232     2.3115  394 C    0 0 0
 174 O    1     2.1880     4.1346  118 FE   0 0 0
 174 O    1     2.2651     4.2804  219 O    0 0 0
 174 O    1     2.3807     4.4989  286 C    0 0 0
 174 O    1     2.5321     4.7849   94 H    1 0 0
 174 O    1     2.8195     5.3281  426 C    1 0 0

 175 O    1     1.2235     2.3121  395 C    0 0 0
 175 O    1     2.1880     4.1346  119 FE   0 0 0
 175 O    1     2.2651     4.2804  217 O    0 0 0
 175 O    1     2.3799     4.4974  287 C    0 0 0
 175 O    1     2.5320     4.7848   95 H    1 0 0
 175 O    1     2.8195     5.3281  427 C    1 0 0

 176 O    1     1.2232     2.3115  396 C    0 0 0
 176 O    1     2.1880     4.1346  120 FE   0 0 0
 176 O    1     2.2651     4.2804  220 O    0 0 0
 176 O    1     2.3799     4.4974  288 C    0 0 0
 176 O    1     2.5320     4.7848   96 H   -1 0 0
 176 O    1     2.8195     5.3281  428 C   -1 0 0

 177 O    1     1.2235     2.3121  265 C    0 0 0
 177 O    1     2.1880     4.1346  121 FE   0 0 0
 177 O    1     2.2651     4.2804  222 O    0 0 0
 177 O    1     2.3807     4.4989  405 C    0 0 0
 177 O    1     2.5321     4.7849   97 H    0 0-1
 177 O    1     2.8195     5.3281    1 C    0 0-1

 178 O    1     1.2232     2.3115  266 C    0 0 0
 178 O    1     2.1880     4.1346  122 FE   0 0 0
 178 O    1     2.2651     4.2804  223 O    0 0 0
 178 O    1     2.3807     4.4989  406 C    0 0 0
 178 O    1     2.5321     4.7849   98 H    0 0 1
 178 O    1     2.8195     5.3281    2 C    0 0 1

 179 O    1     1.2235     2.3121  267 C    0 0 0
 179 O    1     2.1880     4.1346  123 FE   0 0 0
 179 O    1     2.2651     4.2804  221 O    0 0 0
 179 O    1     2.3799     4.4974  407 C    0 0 0
 179 O    1     2.5320     4.7848   99 H    0 0 1
 179 O    1     2.8195     5.3281    3 C    0 0 1

 180 O    1     1.2232     2.3115  268 C    0 0 0
 180 O    1     2.1880     4.1346  124 FE   0 0 0
 180 O    1     2.2651     4.2804  224 O    0 0 0
 180 O    1     2.3799     4.4974  408 C    0 0 0
 180 O    1     2.5320     4.7848  100 H    0 0-1
 180 O    1     2.8195     5.3281    4 C    0 0-1

 181 O    1     1.2300     2.3243  397 C    0 0 0
 181 O    1     2.1789     4.1175  101 FE   0 0 0
 181 O    1     2.2258     4.2061  235 O    0 0 0
 181 O    1     2.3606     4.4610  353 C    0 0 0
 181 O    1     2.5889     4.8924   98 H    0 0 0
 181 O    1     2.8469     5.3798    2 C    0 0 0

 182 O    1     1.2300     2.3243  398 C    0 0 0
 182 O    1     2.1787     4.1171  102 FE   0 0 0
 182 O    1     2.2258     4.2061  233 O    0 0 0
 182 O    1     2.3606     4.4610  354 C    0 0 0
 182 O    1     2.5889     4.8924   99 H    0 0 0
 182 O    1     2.8473     5.3807    3 C    0 0 0

 183 O    1     1.2299     2.3243  399 C    0 0 0
 183 O    1     2.1781     4.1161  103 FE   0 0 0
 183 O    1     2.2253     4.2052  234 O    0 0 0
 183 O    1     2.3612     4.4620  355 C    0 0 0
 183 O    1     2.5899     4.8943  100 H    0 0 0
 183 O    1     2.8482     5.3823    4 C    0 0 0

 184 O    1     1.2299     2.3243  400 C    0 0 0
 184 O    1     2.1779     4.1157  104 FE   0 0 0
 184 O    1     2.2253     4.2052  236 O    0 0 0
 184 O    1     2.3612     4.4620  356 C    0 0 0
 184 O    1     2.5899     4.8943   97 H    0 0 0
 184 O    1     2.8477     5.3814    1 C    0 0 0

 185 O    1     1.2300     2.3243  401 C    0 0 0
 185 O    1     2.1789     4.1175  105 FE   0 0 0
 185 O    1     2.2258     4.2061  239 O    0 0 0
 185 O    1     2.3606     4.4610  357 C    0 0 0
 185 O    1     2.5889     4.8924   94 H    0 0 0
 185 O    1     2.8469     5.3798  426 C    0 0 0

 186 O    1     1.2300     2.3243  402 C    0 0 0
 186 O    1     2.1787     4.1171  106 FE   0 0 0
 186 O    1     2.2258     4.2061  237 O    0 0 0
 186 O    1     2.3606     4.4610  358 C    0 0 0
 186 O    1     2.5889     4.8924   95 H    0 0 0
 186 O    1     2.8473     5.3807  427 C    0 0 0

 187 O    1     1.2299     2.3243  403 C    0 0 0
 187 O    1     2.1781     4.1161  107 FE   0 0 0
 187 O    1     2.2253     4.2052  238 O    0 0 0
 187 O    1     2.3612     4.4620  359 C    0 0 0
 187 O    1     2.5899     4.8943   96 H    0 0 0
 187 O    1     2.8482     5.3823  428 C    0 0 0

 188 O    1     1.2299     2.3243  404 C    0 0 0
 188 O    1     2.1779     4.1157  108 FE   0 0 0
 188 O    1     2.2253     4.2052  240 O    0 0 0
 188 O    1     2.3612     4.4620  360 C    0 0 0
 188 O    1     2.5899     4.8943   93 H    0 0 0
 188 O    1     2.8477     5.3814  425 C    0 0 0

 189 O    1     1.2300     2.3243  289 C    0 0 0
 189 O    1     2.1789     4.1175  109 FE   0 0 0
 189 O    1     2.2258     4.2061  231 O    0 0 0
 189 O    1     2.3606     4.4610  361 C    0 0 0
 189 O    1     2.5889     4.8924   90 H    0 0 0
 189 O    1     2.8469     5.3798  422 C    0 0 0

 190 O    1     1.2300     2.3243  290 C    0 0 0
 190 O    1     2.1787     4.1171  110 FE   0 0 0
 190 O    1     2.2258     4.2061  229 O    0 0 0
 190 O    1     2.3606     4.4610  362 C    0 0 0
 190 O    1     2.5889     4.8924   91 H    0 0 0
 190 O    1     2.8473     5.3807  423 C    0 0 0

 191 O    1     1.2299     2.3243  291 C    0 0 0
 191 O    1     2.1781     4.1161  111 FE   0 0 0
 191 O    1     2.2253     4.2052  230 O    0 0 0
 191 O    1     2.3612     4.4620  363 C    0 0 0
 191 O    1     2.5899     4.8943   92 H    0 0 0
 191 O    1     2.8482     5.3823  424 C    0 0 0

 192 O    1     1.2299     2.3243  292 C    0 0 0
 192 O    1     2.1779     4.1157  112 FE   0 0 0
 192 O    1     2.2253     4.2052  232 O    0 0 0
 192 O    1     2.3612     4.4620  364 C    0 0 0
 192 O    1     2.5899     4.8943   89 H    0 0 0
 192 O    1     2.8477     5.3814  421 C    0 0 0

 193 O    1     1.2299     2.3243  293 C    0 0 0
 193 O    1     2.1779     4.1157  113 FE   0 0 0
 193 O    1     2.2245     4.2036  247 O    0 0 0
 193 O    1     2.3603     4.4604  365 C    0 0 0
 193 O    1     2.5899     4.8943   86 H    0 0 0
 193 O    1     2.8477     5.3814  418 C    0 0 0

 194 O    1     1.2302     2.3248  294 C    0 0 0
 194 O    1     2.1779     4.1157  114 FE   0 0 0
 194 O    1     2.2253     4.2052  245 O    0 0 0
 194 O    1     2.3612     4.4620  366 C    0 0 0
 194 O    1     2.5899     4.8943   87 H    0 0 0
 194 O    1     2.8477     5.3814  419 C    0 0 0

 195 O    1     1.2300     2.3243  295 C    0 0 0
 195 O    1     2.1787     4.1171  115 FE   0 0 0
 195 O    1     2.2258     4.2061  246 O    0 0 0
 195 O    1     2.3606     4.4610  367 C    0 0 0
 195 O    1     2.5889     4.8924   88 H    0 0 0
 195 O    1     2.8477     5.3814  420 C    0 0 0

 196 O    1     1.2302     2.3248  296 C    0 0 0
 196 O    1     2.1787     4.1171  116 FE   0 0 0
 196 O    1     2.2249     4.2045  248 O    0 0 0
 196 O    1     2.3598     4.4594  368 C    0 0 0
 196 O    1     2.5889     4.8924   85 H    0 0 0
 196 O    1     2.8477     5.3814  417 C    0 0 0

 197 O    1     1.2299     2.3243  297 C    0 0 0
 197 O    1     2.1779     4.1157  117 FE   0 0 0
 197 O    1     2.2245     4.2036  251 O    0 0 0
 197 O    1     2.3603     4.4604  369 C    0 0 0
 197 O    1     2.5899     4.8943   82 H    0 0 0
 197 O    1     2.8477     5.3814  414 C    0 0 0

 198 O    1     1.2302     2.3248  298 C    0 0 0
 198 O    1     2.1779     4.1157  118 FE   0 0 0
 198 O    1     2.2253     4.2052  249 O    0 0 0
 198 O    1     2.3612     4.4620  370 C    0 0 0
 198 O    1     2.5899     4.8943   83 H    0 0 0
 198 O    1     2.8477     5.3814  415 C    0 0 0

 199 O    1     1.2300     2.3243  299 C    0 0 0
 199 O    1     2.1787     4.1171  119 FE   0 0 0
 199 O    1     2.2258     4.2061  250 O    0 0 0
 199 O    1     2.3606     4.4610  371 C    0 0 0
 199 O    1     2.5889     4.8924   84 H    0 0 0
 199 O    1     2.8477     5.3814  416 C    0 0 0

 200 O    1     1.2302     2.3248  300 C    0 0 0
 200 O    1     2.1787     4.1171  120 FE   0 0 0
 200 O    1     2.2249     4.2045  252 O    0 0 0
 200 O    1     2.3598     4.4594  372 C    0 0 0
 200 O    1     2.5889     4.8924   81 H    0 0 0
 200 O    1     2.8477     5.3814  413 C    0 0 0

 201 O    1     1.2299     2.3243  301 C    0 0 0
 201 O    1     2.1779     4.1157  121 FE   0 0 0
 201 O    1     2.2245     4.2036  243 O    0 0 0
 201 O    1     2.3603     4.4604  373 C    0 0 0
 201 O    1     2.5899     4.8943   78 H    0 0 0
 201 O    1     2.8477     5.3814  410 C    0 0 0

 202 O    1     1.2302     2.3248  302 C    0 0 0
 202 O    1     2.1779     4.1157  122 FE   0 0 0
 202 O    1     2.2253     4.2052  241 O    0 0 0
 202 O    1     2.3612     4.4620  374 C    0 0 0
 202 O    1     2.5899     4.8943   79 H    0 0 0
 202 O    1     2.8477     5.3814  411 C    0 0 0

 203 O    1     1.2300     2.3243  303 C    0 0 0
 203 O    1     2.1787     4.1171  123 FE   0 0 0
 203 O    1     2.2258     4.2061  242 O    0 0 0
 203 O    1     2.3606     4.4610  375 C    0 0 0
 203 O    1     2.5889     4.8924   80 H    0 0 0
 203 O    1     2.8477     5.3814  412 C    0 0 0

 204 O    1     1.2302     2.3248  304 C    0 0 0
 204 O    1     2.1787     4.1171  124 FE   0 0 0
 204 O    1     2.2249     4.2045  244 O    0 0 0
 204 O    1     2.3598     4.4594  376 C    0 0 0
 204 O    1     2.5889     4.8924   77 H    0 0 0
 204 O    1     2.8477     5.3814  409 C    0 0 0

 205 O    1     1.3041     2.4644  383 C    0 0 0
 205 O    1     2.1377     4.0396  101 FE   0 0 0
 205 O    1     2.2647     4.2796  163 O    0 0 0
 205 O    1     2.3161     4.3768  275 C    0 0 0
 205 O    1     2.4130     4.5599   35 H    0 0 0
 205 O    1     2.7245     5.1486  311 C    0 0 0

 206 O    1     1.3049     2.4659  381 C    0 0 0
 206 O    1     2.1367     4.0378  102 FE   0 0 0
 206 O    1     2.2651     4.2804  161 O    0 0 0
 206 O    1     2.3161     4.3768  273 C    0 0 0
 206 O    1     2.4130     4.5599   33 H    0 0 0
 206 O    1     2.7245     5.1486  309 C    0 0 0

 207 O    1     1.3039     2.4640  382 C    0 0 0
 207 O    1     2.1378     4.0399  103 FE   0 0 0
 207 O    1     2.2647     4.2796  162 O    0 0 0
 207 O    1     2.3161     4.3767  274 C    0 0 0
 207 O    1     2.4130     4.5600   34 H    0 0 0
 207 O    1     2.7245     5.1486  310 C    0 0 0

 208 O    1     1.3046     2.4654  384 C    0 0 0
 208 O    1     2.1368     4.0380  104 FE   0 0 0
 208 O    1     2.2651     4.2804  164 O    0 0 0
 208 O    1     2.3161     4.3767  276 C    0 0 0
 208 O    1     2.4130     4.5600   36 H    0 0 0
 208 O    1     2.7245     5.1486  312 C    0 0 0

 209 O    1     1.3041     2.4644  387 C    0 0 0
 209 O    1     2.1377     4.0396  105 FE   0 0 0
 209 O    1     2.2647     4.2796  167 O    0 0 0
 209 O    1     2.3161     4.3768  279 C    0 0 0
 209 O    1     2.4130     4.5599   39 H    0 0 0
 209 O    1     2.7245     5.1486  315 C    0 0 0

 210 O    1     1.3049     2.4659  385 C    0 0 0
 210 O    1     2.1367     4.0378  106 FE   0 0 0
 210 O    1     2.2651     4.2804  165 O    0 0 0
 210 O    1     2.3161     4.3768  277 C    0 0 0
 210 O    1     2.4130     4.5599   37 H    0 0 0
 210 O    1     2.7245     5.1486  313 C    0 0 0

 211 O    1     1.3039     2.4640  386 C    0 0 0
 211 O    1     2.1378     4.0399  107 FE   0 0 0
 211 O    1     2.2647     4.2796  166 O    0 0 0
 211 O    1     2.3161     4.3767  278 C    0 0 0
 211 O    1     2.4130     4.5600   38 H    0 0 0
 211 O    1     2.7245     5.1486  314 C    0 0 0

 212 O    1     1.3046     2.4654  388 C    0 0 0
 212 O    1     2.1368     4.0380  108 FE   0 0 0
 212 O    1     2.2651     4.2804  168 O    0 0 0
 212 O    1     2.3161     4.3767  280 C    0 0 0
 212 O    1     2.4130     4.5600   40 H    0 0 0
 212 O    1     2.7245     5.1486  316 C    0 0 0

 213 O    1     1.3041     2.4644  379 C    0 0 0
 213 O    1     2.1377     4.0396  109 FE   0 0 0
 213 O    1     2.2647     4.2796  159 O    0 0 0
 213 O    1     2.3161     4.3768  271 C    0 0 0
 213 O    1     2.4130     4.5599   31 H    0 0 0
 213 O    1     2.7245     5.1486  307 C    0 0 0

 214 O    1     1.3049     2.4659  377 C    0 0 0
 214 O    1     2.1367     4.0378  110 FE   0 0 0
 214 O    1     2.2651     4.2804  157 O    0 0 0
 214 O    1     2.3161     4.3768  269 C    0 0 0
 214 O    1     2.4130     4.5599   29 H    0 0 0
 214 O    1     2.7245     5.1486  305 C    0 0 0

 215 O    1     1.3039     2.4640  378 C    0 0 0
 215 O    1     2.1378     4.0399  111 FE   0 0 0
 215 O    1     2.2647     4.2796  158 O    0 0 0
 215 O    1     2.3161     4.3767  270 C    0 0 0
 215 O    1     2.4130     4.5600   30 H    0 0 0
 215 O    1     2.7245     5.1486  306 C    0 0 0

 216 O    1     1.3046     2.4654  380 C    0 0 0
 216 O    1     2.1368     4.0380  112 FE   0 0 0
 216 O    1     2.2651     4.2804  160 O    0 0 0
 216 O    1     2.3161     4.3767  272 C    0 0 0
 216 O    1     2.4130     4.5600   32 H    0 0 0
 216 O    1     2.7245     5.1486  308 C    0 0 0

 217 O    1     1.3046     2.4654  395 C    0 0 0
 217 O    1     2.1370     4.0383  113 FE   0 0 0
 217 O    1     2.2651     4.2804  175 O    0 0 0
 217 O    1     2.3161     4.3767  287 C    0 0 0
 217 O    1     2.4123     4.5585   47 H    0 0 0
 217 O    1     2.7245     5.1486  323 C    0 0 0

 218 O    1     1.3046     2.4654  393 C    0 0 0
 218 O    1     2.1368     4.0380  114 FE   0 0 0
 218 O    1     2.2651     4.2804  173 O    0 0 0
 218 O    1     2.3161     4.3767  285 C    0 0 0
 218 O    1     2.4130     4.5600   45 H    0 0 0
 218 O    1     2.7245     5.1486  321 C    0 0 0

 219 O    1     1.3049     2.4659  394 C    0 0 0
 219 O    1     2.1367     4.0378  115 FE   0 0 0
 219 O    1     2.2651     4.2804  174 O    0 0 0
 219 O    1     2.3161     4.3767  286 C    0 0 0
 219 O    1     2.4130     4.5600   46 H    0 0 0
 219 O    1     2.7245     5.1486  322 C    0 0 0

 220 O    1     1.3049     2.4659  396 C    0 0 0
 220 O    1     2.1368     4.0381  116 FE   0 0 0
 220 O    1     2.2651     4.2804  176 O    0 0 0
 220 O    1     2.3161     4.3767  288 C    0 0 0
 220 O    1     2.4123     4.5585   48 H    0 0 0
 220 O    1     2.7245     5.1486  324 C    0 0 0

 221 O    1     1.3046     2.4654  267 C    0 0 0
 221 O    1     2.1370     4.0383  117 FE   0 0 0
 221 O    1     2.2651     4.2804  179 O    0 0 0
 221 O    1     2.3161     4.3767  407 C    0 0 0
 221 O    1     2.4123     4.5585   51 H    0 0 0
 221 O    1     2.7245     5.1486  327 C    0 0 0

 222 O    1     1.3046     2.4654  265 C    0 0 0
 222 O    1     2.1368     4.0380  118 FE   0 0 0
 222 O    1     2.2651     4.2804  177 O    0 0 0
 222 O    1     2.3161     4.3767  405 C    0 0 0
 222 O    1     2.4130     4.5600   49 H    0 0 0
 222 O    1     2.7245     5.1486  325 C    0 0 0

 223 O    1     1.3049     2.4659  266 C    0 0 0
 223 O    1     2.1367     4.0378  119 FE   0 0 0
 223 O    1     2.2651     4.2804  178 O    0 0 0
 223 O    1     2.3161     4.3767  406 C    0 0 0
 223 O    1     2.4130     4.5600   50 H    0 0 0
 223 O    1     2.7245     5.1486  326 C    0 0 0

 224 O    1     1.3049     2.4659  268 C    0 0 0
 224 O    1     2.1368     4.0381  120 FE   0 0 0
 224 O    1     2.2651     4.2804  180 O    0 0 0
 224 O    1     2.3161     4.3767  408 C    0 0 0
 224 O    1     2.4123     4.5585   52 H    0 0 0
 224 O    1     2.7245     5.1486  328 C    0 0 0

 225 O    1     1.3046     2.4654  391 C    0 0 0
 225 O    1     2.1370     4.0383  121 FE   0 0 0
 225 O    1     2.2651     4.2804  171 O    0 0 0
 225 O    1     2.3161     4.3767  283 C    0 0 0
 225 O    1     2.4123     4.5585   43 H    0 0 0
 225 O    1     2.7245     5.1486  319 C    0 0 0

 226 O    1     1.3046     2.4654  389 C    0 0 0
 226 O    1     2.1368     4.0380  122 FE   0 0 0
 226 O    1     2.2651     4.2804  169 O    0 0 0
 226 O    1     2.3161     4.3767  281 C    0 0 0
 226 O    1     2.4130     4.5600   41 H    0 0 0
 226 O    1     2.7245     5.1486  317 C    0 0 0

 227 O    1     1.3049     2.4659  390 C    0 0 0
 227 O    1     2.1367     4.0378  123 FE   0 0 0
 227 O    1     2.2651     4.2804  170 O    0 0 0
 227 O    1     2.3161     4.3767  282 C    0 0 0
 227 O    1     2.4130     4.5600   42 H    0 0 0
 227 O    1     2.7245     5.1486  318 C    0 0 0

 228 O    1     1.3049     2.4659  392 C    0 0 0
 228 O    1     2.1368     4.0381  124 FE   0 0 0
 228 O    1     2.2651     4.2804  172 O    0 0 0
 228 O    1     2.3161     4.3767  284 C    0 0 0
 228 O    1     2.4123     4.5585   44 H    0 0 0
 228 O    1     2.7245     5.1486  320 C    0 0 0

 229 O    1     1.2542     2.3700  290 C    0 0 0
 229 O    1     2.1419     4.0477  101 FE   0 0 0
 229 O    1     2.2258     4.2061  190 O    0 0 0
 229 O    1     2.3129     4.3708  362 C    0 0 0
 229 O    1     2.3310     4.4049   62 H    0 0 0
 229 O    1     2.6531     5.0137  338 C    0 0 0

 230 O    1     1.2542     2.3700  291 C    0 0 0
 230 O    1     2.1429     4.0495  102 FE   0 0 0
 230 O    1     2.2253     4.2052  191 O    0 0 0
 230 O    1     2.3129     4.3708  363 C    0 0 0
 230 O    1     2.3310     4.4049   63 H    0 0 0
 230 O    1     2.6532     5.0138  339 C    0 0 0

 231 O    1     1.2542     2.3700  289 C    0 0 0
 231 O    1     2.1419     4.0477  103 FE   0 0 0
 231 O    1     2.2258     4.2061  189 O    0 0 0
 231 O    1     2.3129     4.3708  361 C    0 0 0
 231 O    1     2.3310     4.4049   61 H    0 0 0
 231 O    1     2.6532     5.0138  337 C    0 0 0

 232 O    1     1.2542     2.3700  292 C    0 0 0
 232 O    1     2.1429     4.0495  104 FE   0 0 0
 232 O    1     2.2253     4.2052  192 O    0 0 0
 232 O    1     2.3129     4.3708  364 C    0 0 0
 232 O    1     2.3310     4.4049   64 H    0 0 0
 232 O    1     2.6531     5.0137  340 C    0 0 0

 233 O    1     1.2542     2.3700  398 C    0 0 0
 233 O    1     2.1419     4.0477  105 FE   0 0 0
 233 O    1     2.2258     4.2061  182 O    0 0 0
 233 O    1     2.3129     4.3708  354 C    0 0 0
 233 O    1     2.3310     4.4049   54 H    0 0 0
 233 O    1     2.6531     5.0137  330 C    0 0 0

 234 O    1     1.2542     2.3700  399 C    0 0 0
 234 O    1     2.1429     4.0495  106 FE   0 0 0
 234 O    1     2.2253     4.2052  183 O    0 0 0
 234 O    1     2.3129     4.3708  355 C    0 0 0
 234 O    1     2.3310     4.4049   55 H    0 0 0
 234 O    1     2.6532     5.0138  331 C    0 0 0

 235 O    1     1.2542     2.3700  397 C    0 0 0
 235 O    1     2.1419     4.0477  107 FE   0 0 0
 235 O    1     2.2258     4.2061  181 O    0 0 0
 235 O    1     2.3129     4.3708  353 C    0 0 0
 235 O    1     2.3310     4.4049   53 H    0 0 0
 235 O    1     2.6532     5.0138  329 C    0 0 0

 236 O    1     1.2542     2.3700  400 C    0 0 0
 236 O    1     2.1429     4.0495  108 FE   0 0 0
 236 O    1     2.2253     4.2052  184 O    0 0 0
 236 O    1     2.3129     4.3708  356 C    0 0 0
 236 O    1     2.3310     4.4049   56 H    0 0 0
 236 O    1     2.6531     5.0137  332 C    0 0 0

 237 O    1     1.2542     2.3700  402 C    0 0 0
 237 O    1     2.1419     4.0477  109 FE   0 0 0
 237 O    1     2.2258     4.2061  186 O    0 0 0
 237 O    1     2.3129     4.3708  358 C    0 0 0
 237 O    1     2.3310     4.4049   58 H    0 0 0
 237 O    1     2.6531     5.0137  334 C    0 0 0

 238 O    1     1.2542     2.3700  403 C    0 0 0
 238 O    1     2.1429     4.0495  110 FE   0 0 0
 238 O    1     2.2253     4.2052  187 O    0 0 0
 238 O    1     2.3129     4.3708  359 C    0 0 0
 238 O    1     2.3310     4.4049   59 H    0 0 0
 238 O    1     2.6532     5.0138  335 C    0 0 0

 239 O    1     1.2542     2.3700  401 C    0 0 0
 239 O    1     2.1419     4.0477  111 FE   0 0 0
 239 O    1     2.2258     4.2061  185 O    0 0 0
 239 O    1     2.3129     4.3708  357 C    0 0 0
 239 O    1     2.3310     4.4049   57 H    0 0 0
 239 O    1     2.6532     5.0138  333 C    0 0 0

 240 O    1     1.2542     2.3700  404 C    0 0 0
 240 O    1     2.1429     4.0495  112 FE   0 0 0
 240 O    1     2.2253     4.2052  188 O    0 0 0
 240 O    1     2.3129     4.3708  360 C    0 0 0
 240 O    1     2.3310     4.4049   60 H    0 0 0
 240 O    1     2.6531     5.0137  336 C    0 0 0

 241 O    1     1.2539     2.3695  302 C    0 0 0
 241 O    1     2.1429     4.0495  113 FE   0 0 0
 241 O    1     2.2253     4.2052  202 O    0 0 0
 241 O    1     2.3129     4.3708  374 C    0 0 0
 241 O    1     2.3310     4.4049   74 H    0 0 0
 241 O    1     2.6531     5.0137  350 C    0 0 0

 242 O    1     1.2542     2.3700  303 C    0 0 0
 242 O    1     2.1419     4.0477  114 FE   0 0 0
 242 O    1     2.2258     4.2061  203 O    0 0 0
 242 O    1     2.3129     4.3708  375 C    0 0 0
 242 O    1     2.3310     4.4049   75 H    0 0 0
 242 O    1     2.6540     5.0152  351 C    0 0 0

 243 O    1     1.2536     2.3690  301 C    0 0 0
 243 O    1     2.1429     4.0495  115 FE   0 0 0
 243 O    1     2.2245     4.2036  201 O    0 0 0
 243 O    1     2.3129     4.3708  373 C    0 0 0
 243 O    1     2.3318     4.4065   73 H    0 0 0
 243 O    1     2.6537     5.0147  349 C    0 0 0

 244 O    1     1.2533     2.3685  304 C    0 0 0
 244 O    1     2.1419     4.0477  116 FE   0 0 0
 244 O    1     2.2249     4.2045  204 O    0 0 0
 244 O    1     2.3129     4.3708  376 C    0 0 0
 244 O    1     2.3318     4.4065   76 H    0 0 0
 244 O    1     2.6545     5.0163  352 C    0 0 0

 245 O    1     1.2539     2.3695  294 C    0 0 0
 245 O    1     2.1429     4.0495  117 FE   0 0 0
 245 O    1     2.2253     4.2052  194 O    0 0 0
 245 O    1     2.3129     4.3708  366 C    0 0 0
 245 O    1     2.3310     4.4049   66 H    0 0 0
 245 O    1     2.6531     5.0137  342 C    0 0 0

 246 O    1     1.2542     2.3700  295 C    0 0 0
 246 O    1     2.1419     4.0477  118 FE   0 0 0
 246 O    1     2.2258     4.2061  195 O    0 0 0
 246 O    1     2.3129     4.3708  367 C    0 0 0
 246 O    1     2.3310     4.4049   67 H    0 0 0
 246 O    1     2.6540     5.0152  343 C    0 0 0

 247 O    1     1.2536     2.3690  293 C    0 0 0
 247 O    1     2.1429     4.0495  119 FE   0 0 0
 247 O    1     2.2245     4.2036  193 O    0 0 0
 247 O    1     2.3129     4.3708  365 C    0 0 0
 247 O    1     2.3318     4.4065   65 H    0 0 0
 247 O    1     2.6537     5.0147  341 C    0 0 0

 248 O    1     1.2533     2.3685  296 C    0 0 0
 248 O    1     2.1419     4.0477  120 FE   0 0 0
 248 O    1     2.2249     4.2045  196 O    0 0 0
 248 O    1     2.3129     4.3708  368 C    0 0 0
 248 O    1     2.3318     4.4065   68 H    0 0 0
 248 O    1     2.6545     5.0163  344 C    0 0 0

 249 O    1     1.2539     2.3695  298 C    0 0 0
 249 O    1     2.1429     4.0495  121 FE   0 0 0
 249 O    1     2.2253     4.2052  198 O    0 0 0
 249 O    1     2.3129     4.3708  370 C    0 0 0
 249 O    1     2.3310     4.4049   70 H    0 0 0
 249 O    1     2.6531     5.0137  346 C    0 0 0

 250 O    1     1.2542     2.3700  299 C    0 0 0
 250 O    1     2.1419     4.0477  122 FE   0 0 0
 250 O    1     2.2258     4.2061  199 O    0 0 0
 250 O    1     2.3129     4.3708  371 C    0 0 0
 250 O    1     2.3310     4.4049   71 H    0 0 0
 250 O    1     2.6540     5.0152  347 C    0 0 0

 251 O    1     1.2536     2.3690  297 C    0 0 0
 251 O    1     2.1429     4.0495  123 FE   0 0 0
 251 O    1     2.2245     4.2036  197 O    0 0 0
 251 O    1     2.3129     4.3708  369 C    0 0 0
 251 O    1     2.3318     4.4065   69 H    0 0 0
 251 O    1     2.6537     5.0147  345 C    0 0 0

 252 O    1     1.2533     2.3685  300 C    0 0 0
 252 O    1     2.1419     4.0477  124 FE   0 0 0
 252 O    1     2.2249     4.2045  200 O    0 0 0
 252 O    1     2.3129     4.3708  372 C    0 0 0
 252 O    1     2.3318     4.4065   72 H    0 0 0
 252 O    1     2.6545     5.0163  348 C    0 0 0

 253 O    1     2.1745     4.1091  105 FE   0 0 0
 253 O    1     2.9228     5.5232  161 O    0 0 0
 253 O    1     2.9519     5.5783  185 O    0 0 0
 253 O    1     2.9981     5.6656  209 O    0 0 0
 253 O    1     3.0143     5.6961  233 O    0 0 0
 253 O    1     4.0488     7.6511   54 H    0 0 0

 254 O    1     2.1737     4.1078  111 FE   0 0 0
 254 O    1     2.9217     5.5213  167 O    0 0 0
 254 O    1     2.9519     5.5783  191 O    0 0 0
 254 O    1     2.9981     5.6656  215 O    0 0 0
 254 O    1     3.0139     5.6954  239 O    0 0 0
 254 O    1     4.0489     7.6514   57 H    0 0 0

 255 O    1     2.1737     4.1078  114 FE   0 0 0
 255 O    1     2.9218     5.5214  170 O    0 0 0
 255 O    1     2.9518     5.5781  194 O    0 0 0
 255 O    1     2.9974     5.6643  218 O    0 0 0
 255 O    1     3.0139     5.6954  242 O    0 0 0
 255 O    1     4.0489     7.6514   75 H    0 0 0

 256 O    1     2.1744     4.1091  117 FE   0 0 0
 256 O    1     2.9216     5.5209  173 O    0 0 0
 256 O    1     2.9529     5.5802  197 O    0 0 0
 256 O    1     2.9981     5.6656  221 O    0 0 0
 256 O    1     3.0145     5.6965  245 O    0 0 0
 256 O    1     4.0494     7.6523   66 H    0 0 0

 257 F    1     2.1744     4.1091  123 FE   0 0 0
 257 F    1     2.9226     5.5229  179 O    0 0 0
 257 F    1     2.9519     5.5783  203 O    0 0 0
 257 F    1     2.9981     5.6656  227 O    0 0 0
 257 F    1     3.0143     5.6961  251 O    0 0 0
 257 F    1     4.0489     7.6514   69 H    0 0 0

 258 F    1     2.1737     4.1077  104 FE   0 0 0
 258 F    1     2.9216     5.5210  160 O    0 0 0
 258 F    1     2.9519     5.5783  184 O    0 0 0
 258 F    1     2.9981     5.6656  208 O    0 0 0
 258 F    1     3.0139     5.6954  232 O    0 0 0
 258 F    1     4.0489     7.6514   64 H    0 0 0

 259 F    1     2.1737     4.1078  122 FE   0 0 0
 259 F    1     2.9218     5.5214  178 O    0 0 0
 259 F    1     2.9518     5.5781  202 O    0 0 0
 259 F    1     2.9974     5.6643  226 O    0 0 0
 259 F    1     3.0139     5.6954  250 O    0 0 0
 259 F    1     4.0489     7.6514   71 H    0 0 0

 260 F    1     2.1737     4.1078  103 FE   0 0 0
 260 F    1     2.9217     5.5213  159 O    0 0 0
 260 F    1     2.9519     5.5783  183 O    0 0 0
 260 F    1     2.9981     5.6656  207 O    0 0 0
 260 F    1     3.0139     5.6954  231 O    0 0 0
 260 F    1     4.0489     7.6514   61 H    0 0 0

 261 F    1     2.1744     4.1091  102 FE   0 0 0
 261 F    1     2.9225     5.5228  158 O    0 0 0
 261 F    1     2.9519     5.5783  182 O    0 0 0
 261 F    1     2.9981     5.6656  206 O    0 0 0
 261 F    1     3.0143     5.6961  230 O    0 0 0
 261 F    1     4.0488     7.6511   63 H    0 0 0

 262 F    1     2.1752     4.1105  124 FE   0 0 0
 262 F    1     2.9227     5.5231  180 O    0 0 0
 262 F    1     2.9528     5.5799  204 O    0 0 0
 262 F    1     2.9974     5.6643  228 O    0 0 0
 262 F    1     3.0148     5.6972  252 O    0 0 0
 262 F    1     4.0494     7.6523   72 H    0 0 0

 263 F    1     2.1745     4.1091  101 FE   0 0 0
 263 F    1     2.9228     5.5232  157 O    0 0 0
 263 F    1     2.9519     5.5783  181 O    0 0 0
 263 F    1     2.9981     5.6656  205 O    0 0 0
 263 F    1     3.0143     5.6961  229 O    0 0 0
 263 F    1     4.0488     7.6511   62 H    0 0 0

 264 F    1     2.1744     4.1091  121 FE   0 0 0
 264 F    1     2.9216     5.5209  177 O    0 0 0
 264 F    1     2.9529     5.5802  201 O    0 0 0
 264 F    1     2.9981     5.6656  225 O    0 0 0
 264 F    1     3.0145     5.6965  249 O    0 0 0
 264 F    1     4.0494     7.6523   70 H    0 0 0

 265 C    1     1.2235     2.3121  177 O    0 0 0
 265 C    1     1.3046     2.4654  222 O    0 0 0
 265 C    1     1.4995     2.8337  405 C    0 0 0
 265 C    1     2.4923     4.7097  325 C    0 0 0
 265 C    1     2.5069     4.7373    1 C    0 0-1
 265 C    1     2.6483     5.0046   49 H    0 0 0

 266 C    1     1.2232     2.3115  178 O    0 0 0
 266 C    1     1.3049     2.4659  223 O    0 0 0
 266 C    1     1.4997     2.8340  406 C    0 0 0
 266 C    1     2.4924     4.7100  326 C    0 0 0
 266 C    1     2.5069     4.7374    2 C    0 0 1
 266 C    1     2.6485     5.0049   50 H    0 0 0

 267 C    1     1.2235     2.3121  179 O    0 0 0
 267 C    1     1.3046     2.4654  221 O    0 0 0
 267 C    1     1.4990     2.8328  407 C    0 0 0
 267 C    1     2.4923     4.7097  327 C    0 0 0
 267 C    1     2.5069     4.7373    3 C    0 0 1
 267 C    1     2.6474     5.0028   51 H    0 0 0

 268 C    1     1.2232     2.3115  180 O    0 0 0
 268 C    1     1.3049     2.4659  224 O    0 0 0
 268 C    1     1.4992     2.8330  408 C    0 0 0
 268 C    1     2.4924     4.7100  328 C    0 0 0
 268 C    1     2.5069     4.7374    4 C    0 0-1
 268 C    1     2.6475     5.0030   52 H    0 0 0

 269 C    1     1.3303     2.5139  305 C    0 0 0
 269 C    1     1.4342     2.7103  409 C    0 0 0
 269 C    1     1.4995     2.8337  377 C    0 0 0
 269 C    1     1.9743     3.7308   29 H    0 0 0
 269 C    1     2.0830     3.9364   77 H    0 0 0
 269 C    1     2.3161     4.3768  214 O    0 0 0

 270 C    1     1.3303     2.5139  306 C    0 0 0
 270 C    1     1.4342     2.7103  410 C    0 0 0
 270 C    1     1.5004     2.8353  378 C    0 0 0
 270 C    1     1.9743     3.7308   30 H    0 0 0
 270 C    1     2.0826     3.9355   78 H    0 0 0
 270 C    1     2.3161     4.3767  215 O    0 0 0

 271 C    1     1.3303     2.5139  307 C    0 0 0
 271 C    1     1.4342     2.7103  411 C    0 0 0
 271 C    1     1.5004     2.8353  379 C    0 0 0
 271 C    1     1.9743     3.7308   31 H    0 0 0
 271 C    1     2.0825     3.9353   79 H    0 0 0
 271 C    1     2.3161     4.3768  213 O    0 0 0

 272 C    1     1.3303     2.5139  308 C    0 0 0
 272 C    1     1.4342     2.7103  412 C    0 0 0
 272 C    1     1.4995     2.8337  380 C    0 0 0
 272 C    1     1.9743     3.7308   32 H    0 0 0
 272 C    1     2.0831     3.9366   80 H    0 0 0
 272 C    1     2.3161     4.3767  216 O    0 0 0

 273 C    1     1.3303     2.5139  309 C    0 0 0
 273 C    1     1.4342     2.7103  413 C    0 0 0
 273 C    1     1.4995     2.8337  381 C    0 0 0
 273 C    1     1.9743     3.7308   33 H    0 0 0
 273 C    1     2.0830     3.9364   81 H    0 0 0
 273 C    1     2.3161     4.3768  206 O    0 0 0

 274 C    1     1.3303     2.5139  310 C    0 0 0
 274 C    1     1.4342     2.7103  414 C    0 0 0
 274 C    1     1.5004     2.8353  382 C    0 0 0
 274 C    1     1.9743     3.7308   34 H    0 0 0
 274 C    1     2.0826     3.9355   82 H    0 0 0
 274 C    1     2.3161     4.3767  207 O    0 0 0

 275 C    1     1.3303     2.5139  311 C    0 0 0
 275 C    1     1.4342     2.7103  415 C    0 0 0
 275 C    1     1.5004     2.8353  383 C    0 0 0
 275 C    1     1.9743     3.7308   35 H    0 0 0
 275 C    1     2.0825     3.9353   83 H    0 0 0
 275 C    1     2.3161     4.3768  205 O    0 0 0

 276 C    1     1.3303     2.5139  312 C    0 0 0
 276 C    1     1.4342     2.7103  416 C    0 0 0
 276 C    1     1.4995     2.8337  384 C    0 0 0
 276 C    1     1.9743     3.7308   36 H    0 0 0
 276 C    1     2.0831     3.9366   84 H    0 0 0
 276 C    1     2.3161     4.3767  208 O    0 0 0

 277 C    1     1.3303     2.5139  313 C    0 0 0
 277 C    1     1.4342     2.7103  417 C    0 0 0
 277 C    1     1.4995     2.8337  385 C    0 0 0
 277 C    1     1.9743     3.7308   37 H    0 0 0
 277 C    1     2.0830     3.9364   85 H    0 0 0
 277 C    1     2.3161     4.3768  210 O    0 0 0

 278 C    1     1.3303     2.5139  314 C    0 0 0
 278 C    1     1.4342     2.7103  418 C    0 0 0
 278 C    1     1.5004     2.8353  386 C    0 0 0
 278 C    1     1.9743     3.7308   38 H    0 0 0
 278 C    1     2.0826     3.9355   86 H    0 0 0
 278 C    1     2.3161     4.3767  211 O    0 0 0

 279 C    1     1.3303     2.5139  315 C    0 0 0
 279 C    1     1.4342     2.7103  419 C    0 0 0
 279 C    1     1.5004     2.8353  387 C    0 0 0
 279 C    1     1.9743     3.7308   39 H    0 0 0
 279 C    1     2.0825     3.9353   87 H    0 0 0
 279 C    1     2.3161     4.3768  209 O    0 0 0

 280 C    1     1.3303     2.5139  316 C    0 0 0
 280 C    1     1.4342     2.7103  420 C    0 0 0
 280 C    1     1.4995     2.8337  388 C    0 0 0
 280 C    1     1.9743     3.7308   40 H    0 0 0
 280 C    1     2.0831     3.9366   88 H    0 0 0
 280 C    1     2.3161     4.3767  212 O    0 0 0

 281 C    1     1.3303     2.5139  317 C    0 0 0
 281 C    1     1.4348     2.7114  421 C    0-1 0
 281 C    1     1.4995     2.8337  389 C    0 0 0
 281 C    1     1.9743     3.7308   41 H    0 0 0
 281 C    1     2.0830     3.9362   89 H    0-1 0
 281 C    1     2.3161     4.3767  226 O    0 0 0

 282 C    1     1.3303     2.5139  318 C    0 0 0
 282 C    1     1.4348     2.7114  422 C    0 1 0
 282 C    1     1.4997     2.8340  390 C    0 0 0
 282 C    1     1.9743     3.7308   42 H    0 0 0
 282 C    1     2.0830     3.9362   90 H    0 1 0
 282 C    1     2.3161     4.3767  227 O    0 0 0

 283 C    1     1.3313     2.5157  319 C    0 0 0
 283 C    1     1.4343     2.7104  423 C    0 1 0
 283 C    1     1.4990     2.8328  391 C    0 0 0
 283 C    1     1.9743     3.7308   43 H    0 0 0
 283 C    1     2.0830     3.9362   91 H    0 1 0
 283 C    1     2.3161     4.3767  225 O    0 0 0

 284 C    1     1.3313     2.5157  320 C    0 0 0
 284 C    1     1.4343     2.7104  424 C    0-1 0
 284 C    1     1.4992     2.8330  392 C    0 0 0
 284 C    1     1.9743     3.7308   44 H    0 0 0
 284 C    1     2.0830     3.9362   92 H    0-1 0
 284 C    1     2.3161     4.3767  228 O    0 0 0

 285 C    1     1.3303     2.5139  321 C    0 0 0
 285 C    1     1.4348     2.7114  425 C   -1 0 0
 285 C    1     1.4995     2.8337  393 C    0 0 0
 285 C    1     1.9743     3.7308   45 H    0 0 0
 285 C    1     2.0830     3.9362   93 H   -1 0 0
 285 C    1     2.3161     4.3767  218 O    0 0 0

 286 C    1     1.3303     2.5139  322 C    0 0 0
 286 C    1     1.4348     2.7114  426 C    1 0 0
 286 C    1     1.4997     2.8340  394 C    0 0 0
 286 C    1     1.9743     3.7308   46 H    0 0 0
 286 C    1     2.0830     3.9362   94 H    1 0 0
 286 C    1     2.3161     4.3767  219 O    0 0 0

 287 C    1     1.3313     2.5157  323 C    0 0 0
 287 C    1     1.4343     2.7104  427 C    1 0 0
 287 C    1     1.4990     2.8328  395 C    0 0 0
 287 C    1     1.9743     3.7308   47 H    0 0 0
 287 C    1     2.0830     3.9362   95 H    1 0 0
 287 C    1     2.3161     4.3767  217 O    0 0 0

 288 C    1     1.3313     2.5157  324 C    0 0 0
 288 C    1     1.4343     2.7104  428 C   -1 0 0
 288 C    1     1.4992     2.8330  396 C    0 0 0
 288 C    1     1.9743     3.7308   48 H    0 0 0
 288 C    1     2.0830     3.9362   96 H   -1 0 0
 288 C    1     2.3161     4.3767  220 O    0 0 0

 289 C    1     1.2300     2.3243  189 O    0 0 0
 289 C    1     1.2542     2.3700  231 O    0 0 0
 289 C    1     1.5041     2.8424  361 C    0 0 0
 289 C    1     2.4545     4.6383  337 C    0 0 0
 289 C    1     2.5437     4.8070  422 C    0 0 0
 289 C    1     2.5950     4.9039   61 H    0 0 0

 290 C    1     1.2300     2.3243  190 O    0 0 0
 290 C    1     1.2542     2.3700  229 O    0 0 0
 290 C    1     1.5041     2.8424  362 C    0 0 0
 290 C    1     2.4546     4.6384  338 C    0 0 0
 290 C    1     2.5438     4.8071  423 C    0 0 0
 290 C    1     2.5950     4.9039   62 H    0 0 0

 291 C    1     1.2299     2.3243  191 O    0 0 0
 291 C    1     1.2542     2.3700  230 O    0 0 0
 291 C    1     1.5041     2.8424  363 C    0 0 0
 291 C    1     2.4545     4.6383  339 C    0 0 0
 291 C    1     2.5438     4.8071  424 C    0 0 0
 291 C    1     2.5950     4.9039   63 H    0 0 0

 292 C    1     1.2299     2.3243  192 O    0 0 0
 292 C    1     1.2542     2.3700  232 O    0 0 0
 292 C    1     1.5041     2.8424  364 C    0 0 0
 292 C    1     2.4546     4.6384  340 C    0 0 0
 292 C    1     2.5437     4.8070  421 C    0 0 0
 292 C    1     2.5950     4.9039   64 H    0 0 0

 293 C    1     1.2299     2.3243  193 O    0 0 0
 293 C    1     1.2536     2.3690  247 O    0 0 0
 293 C    1     1.5036     2.8414  365 C    0 0 0
 293 C    1     2.4546     4.6384  341 C    0 0 0
 293 C    1     2.5437     4.8070  418 C    0 0 0
 293 C    1     2.5950     4.9039   65 H    0 0 0

 294 C    1     1.2302     2.3248  194 O    0 0 0
 294 C    1     1.2539     2.3695  245 O    0 0 0
 294 C    1     1.5041     2.8424  366 C    0 0 0
 294 C    1     2.4545     4.6383  342 C    0 0 0
 294 C    1     2.5438     4.8071  419 C    0 0 0
 294 C    1     2.5950     4.9038   66 H    0 0 0

 295 C    1     1.2300     2.3243  195 O    0 0 0
 295 C    1     1.2542     2.3700  246 O    0 0 0
 295 C    1     1.5041     2.8424  367 C    0 0 0
 295 C    1     2.4551     4.6394  343 C    0 0 0
 295 C    1     2.5447     4.8088  420 C    0 0 0
 295 C    1     2.5950     4.9039   67 H    0 0 0

 296 C    1     1.2302     2.3248  196 O    0 0 0
 296 C    1     1.2533     2.3685  248 O    0 0 0
 296 C    1     1.5036     2.8414  368 C    0 0 0
 296 C    1     2.4550     4.6393  344 C    0 0 0
 296 C    1     2.5448     4.8090  417 C    0 0 0
 296 C    1     2.5950     4.9038   68 H    0 0 0

 297 C    1     1.2299     2.3243  197 O    0 0 0
 297 C    1     1.2536     2.3690  251 O    0 0 0
 297 C    1     1.5036     2.8414  369 C    0 0 0
 297 C    1     2.4546     4.6384  345 C    0 0 0
 297 C    1     2.5437     4.8070  414 C    0 0 0
 297 C    1     2.5950     4.9039   69 H    0 0 0

 298 C    1     1.2302     2.3248  198 O    0 0 0
 298 C    1     1.2539     2.3695  249 O    0 0 0
 298 C    1     1.5041     2.8424  370 C    0 0 0
 298 C    1     2.4545     4.6383  346 C    0 0 0
 298 C    1     2.5438     4.8071  415 C    0 0 0
 298 C    1     2.5950     4.9038   70 H    0 0 0

 299 C    1     1.2300     2.3243  199 O    0 0 0
 299 C    1     1.2542     2.3700  250 O    0 0 0
 299 C    1     1.5041     2.8424  371 C    0 0 0
 299 C    1     2.4551     4.6394  347 C    0 0 0
 299 C    1     2.5447     4.8088  416 C    0 0 0
 299 C    1     2.5950     4.9039   71 H    0 0 0

 300 C    1     1.2302     2.3248  200 O    0 0 0
 300 C    1     1.2533     2.3685  252 O    0 0 0
 300 C    1     1.5036     2.8414  372 C    0 0 0
 300 C    1     2.4550     4.6393  348 C    0 0 0
 300 C    1     2.5448     4.8090  413 C    0 0 0
 300 C    1     2.5950     4.9038   72 H    0 0 0

 301 C    1     1.2299     2.3243  201 O    0 0 0
 301 C    1     1.2536     2.3690  243 O    0 0 0
 301 C    1     1.5036     2.8414  373 C    0 0 0
 301 C    1     2.4546     4.6384  349 C    0 0 0
 301 C    1     2.5437     4.8070  410 C    0 0 0
 301 C    1     2.5950     4.9039   73 H    0 0 0

 302 C    1     1.2302     2.3248  202 O    0 0 0
 302 C    1     1.2539     2.3695  241 O    0 0 0
 302 C    1     1.5041     2.8424  374 C    0 0 0
 302 C    1     2.4545     4.6383  350 C    0 0 0
 302 C    1     2.5438     4.8071  411 C    0 0 0
 302 C    1     2.5950     4.9038   74 H    0 0 0

 303 C    1     1.2300     2.3243  203 O    0 0 0
 303 C    1     1.2542     2.3700  242 O    0 0 0
 303 C    1     1.5041     2.8424  375 C    0 0 0
 303 C    1     2.4551     4.6394  351 C    0 0 0
 303 C    1     2.5447     4.8088  412 C    0 0 0
 303 C    1     2.5950     4.9039   75 H    0 0 0

 304 C    1     1.2302     2.3248  204 O    0 0 0
 304 C    1     1.2533     2.3685  244 O    0 0 0
 304 C    1     1.5036     2.8414  376 C    0 0 0
 304 C    1     2.4550     4.6393  352 C    0 0 0
 304 C    1     2.5448     4.8090  409 C    0 0 0
 304 C    1     2.5950     4.9038   76 H    0 0 0

 305 C    1     0.9511     1.7973   29 H    0 0 0
 305 C    1     1.3303     2.5139  269 C    0 0 0
 305 C    1     1.4060     2.6570    5 C    0 0 0
 305 C    1     2.3844     4.5059  409 C    0 0 0
 305 C    1     2.4382     4.6075  352 C    0 0 0
 305 C    1     2.4798     4.6862  125 N    0 0 0

 306 C    1     0.9511     1.7973   30 H    0 0 0
 306 C    1     1.3303     2.5139  270 C    0 0 0
 306 C    1     1.4060     2.6570    6 C    0 0 0
 306 C    1     2.3844     4.5059  410 C    0 0 0
 306 C    1     2.4382     4.6075  349 C    0 0 0
 306 C    1     2.4797     4.6860  126 N    0 0 0

 307 C    1     0.9511     1.7973   31 H    0 0 0
 307 C    1     1.3303     2.5139  271 C    0 0 0
 307 C    1     1.4060     2.6570    7 C    0 0 0
 307 C    1     2.3844     4.5059  411 C    0 0 0
 307 C    1     2.4382     4.6075  350 C    0 0 0
 307 C    1     2.4798     4.6862  127 N    0 0 0

 308 C    1     0.9511     1.7973   32 H    0 0 0
 308 C    1     1.3303     2.5139  272 C    0 0 0
 308 C    1     1.4060     2.6570    8 C    0 0 0
 308 C    1     2.3844     4.5059  412 C    0 0 0
 308 C    1     2.4382     4.6075  351 C    0 0 0
 308 C    1     2.4797     4.6860  128 N    0 0 0

 309 C    1     0.9511     1.7973   33 H    0 0 0
 309 C    1     1.3303     2.5139  273 C    0 0 0
 309 C    1     1.4060     2.6570    9 C    0 0 0
 309 C    1     2.3844     4.5059  413 C    0 0 0
 309 C    1     2.4382     4.6075  348 C    0 0 0
 309 C    1     2.4798     4.6862  129 N    0 0 0

 310 C    1     0.9511     1.7973   34 H    0 0 0
 310 C    1     1.3303     2.5139  274 C    0 0 0
 310 C    1     1.4060     2.6570   10 C    0 0 0
 310 C    1     2.3844     4.5059  414 C    0 0 0
 310 C    1     2.4382     4.6075  345 C    0 0 0
 310 C    1     2.4797     4.6860  130 N    0 0 0

 311 C    1     0.9511     1.7973   35 H    0 0 0
 311 C    1     1.3303     2.5139  275 C    0 0 0
 311 C    1     1.4060     2.6570   11 C    0 0 0
 311 C    1     2.3844     4.5059  415 C    0 0 0
 311 C    1     2.4382     4.6075  346 C    0 0 0
 311 C    1     2.4798     4.6862  131 N    0 0 0

 312 C    1     0.9511     1.7973   36 H    0 0 0
 312 C    1     1.3303     2.5139  276 C    0 0 0
 312 C    1     1.4060     2.6570   12 C    0 0 0
 312 C    1     2.3844     4.5059  416 C    0 0 0
 312 C    1     2.4382     4.6075  347 C    0 0 0
 312 C    1     2.4797     4.6860  132 N    0 0 0

 313 C    1     0.9511     1.7973   37 H    0 0 0
 313 C    1     1.3303     2.5139  277 C    0 0 0
 313 C    1     1.4060     2.6570   13 C    0 0 0
 313 C    1     2.3844     4.5059  417 C    0 0 0
 313 C    1     2.4382     4.6075  344 C    0 0 0
 313 C    1     2.4798     4.6862  133 N    0 0 0

 314 C    1     0.9511     1.7973   38 H    0 0 0
 314 C    1     1.3303     2.5139  278 C    0 0 0
 314 C    1     1.4060     2.6570   14 C    0 0 0
 314 C    1     2.3844     4.5059  418 C    0 0 0
 314 C    1     2.4382     4.6075  341 C    0 0 0
 314 C    1     2.4797     4.6860  134 N    0 0 0

 315 C    1     0.9511     1.7973   39 H    0 0 0
 315 C    1     1.3303     2.5139  279 C    0 0 0
 315 C    1     1.4060     2.6570   15 C    0 0 0
 315 C    1     2.3844     4.5059  419 C    0 0 0
 315 C    1     2.4382     4.6075  342 C    0 0 0
 315 C    1     2.4798     4.6862  135 N    0 0 0

 316 C    1     0.9511     1.7973   40 H    0 0 0
 316 C    1     1.3303     2.5139  280 C    0 0 0
 316 C    1     1.4060     2.6570   16 C    0 0 0
 316 C    1     2.3844     4.5059  420 C    0 0 0
 316 C    1     2.4382     4.6075  343 C    0 0 0
 316 C    1     2.4797     4.6860  136 N    0 0 0

 317 C    1     0.9511     1.7973   41 H    0 0 0
 317 C    1     1.3303     2.5139  281 C    0 0 0
 317 C    1     1.4066     2.6581   17 C    0-1 0
 317 C    1     2.3848     4.5065  421 C    0-1 0
 317 C    1     2.4389     4.6089  340 C    0-1 0
 317 C    1     2.4801     4.6867  137 N    0-1 0

 318 C    1     0.9511     1.7973   42 H    0 0 0
 318 C    1     1.3303     2.5139  282 C    0 0 0
 318 C    1     1.4066     2.6581   18 C    0 1 0
 318 C    1     2.3848     4.5065  422 C    0 1 0
 318 C    1     2.4389     4.6088  337 C    0 1 0
 318 C    1     2.4795     4.6857  138 N    0 1 0

 319 C    1     0.9505     1.7963   43 H    0 0 0
 319 C    1     1.3313     2.5157  283 C    0 0 0
 319 C    1     1.4062     2.6573   19 C    0 1 0
 319 C    1     2.3848     4.5065  423 C    0 1 0
 319 C    1     2.4390     4.6090  338 C    0 1 0
 319 C    1     2.4787     4.6841  139 N    0 1 0

 320 C    1     0.9505     1.7963   44 H    0 0 0
 320 C    1     1.3313     2.5157  284 C    0 0 0
 320 C    1     1.4062     2.6573   20 C    0-1 0
 320 C    1     2.3848     4.5065  424 C    0-1 0
 320 C    1     2.4389     4.6088  339 C    0-1 0
 320 C    1     2.4793     4.6852  140 N    0-1 0

 321 C    1     0.9511     1.7973   45 H    0 0 0
 321 C    1     1.3303     2.5139  285 C    0 0 0
 321 C    1     1.4066     2.6581   21 C   -1 0 0
 321 C    1     2.3848     4.5065  425 C   -1 0 0
 321 C    1     2.4389     4.6089  336 C   -1 0 0
 321 C    1     2.4801     4.6867  141 N   -1 0 0

 322 C    1     0.9511     1.7973   46 H    0 0 0
 322 C    1     1.3303     2.5139  286 C    0 0 0
 322 C    1     1.4066     2.6581   22 C    1 0 0
 322 C    1     2.3848     4.5065  426 C    1 0 0
 322 C    1     2.4389     4.6088  333 C    1 0 0
 322 C    1     2.4795     4.6857  142 N    1 0 0

 323 C    1     0.9505     1.7963   47 H    0 0 0
 323 C    1     1.3313     2.5157  287 C    0 0 0
 323 C    1     1.4062     2.6573   23 C    1 0 0
 323 C    1     2.3848     4.5065  427 C    1 0 0
 323 C    1     2.4390     4.6090  334 C    1 0 0
 323 C    1     2.4787     4.6841  143 N    1 0 0

 324 C    1     0.9505     1.7963   48 H    0 0 0
 324 C    1     1.3313     2.5157  288 C    0 0 0
 324 C    1     1.4062     2.6573   24 C   -1 0 0
 324 C    1     2.3848     4.5065  428 C   -1 0 0
 324 C    1     2.4389     4.6088  335 C   -1 0 0
 324 C    1     2.4793     4.6852  144 N   -1 0 0

 325 C    1     0.9511     1.7973   49 H    0 0 0
 325 C    1     1.3303     2.5139  405 C    0 0 0
 325 C    1     1.4066     2.6581   25 C    0 0-1
 325 C    1     2.3848     4.5065    1 C    0 0-1
 325 C    1     2.4389     4.6089  332 C    0 0-1
 325 C    1     2.4801     4.6867  145 N    0 0-1

 326 C    1     0.9511     1.7973   50 H    0 0 0
 326 C    1     1.3303     2.5139  406 C    0 0 0
 326 C    1     1.4066     2.6581   26 C    0 0 1
 326 C    1     2.3848     4.5065    2 C    0 0 1
 326 C    1     2.4389     4.6088  329 C    0 0 1
 326 C    1     2.4795     4.6857  146 N    0 0 1

 327 C    1     0.9505     1.7963   51 H    0 0 0
 327 C    1     1.3313     2.5157  407 C    0 0 0
 327 C    1     1.4062     2.6573   27 C    0 0 1
 327 C    1     2.3848     4.5065    3 C    0 0 1
 327 C    1     2.4390     4.6090  330 C    0 0 1
 327 C    1     2.4787     4.6841  147 N    0 0 1

 328 C    1     0.9505     1.7963   52 H    0 0 0
 328 C    1     1.3313     2.5157  408 C    0 0 0
 328 C    1     1.4062     2.6573   28 C    0 0-1
 328 C    1     2.3848     4.5065    4 C    0 0-1
 328 C    1     2.4389     4.6088  331 C    0 0-1
 328 C    1     2.4793     4.6852  148 N    0 0-1

 329 C    1     0.9499     1.7950   53 H    0 0 0
 329 C    1     1.3639     2.5773  353 C    0 0 0
 329 C    1     1.4223     2.6877   26 C    0 0 0
 329 C    1     2.3927     4.5216  146 N    0 0 0
 329 C    1     2.4116     4.5574    2 C    0 0 0
 329 C    1     2.4389     4.6088  326 C    0 0-1

 330 C    1     0.9498     1.7949   54 H    0 0 0
 330 C    1     1.3639     2.5775  354 C    0 0 0
 330 C    1     1.4223     2.6877   27 C    0 0 0
 330 C    1     2.3926     4.5214  147 N    0 0 0
 330 C    1     2.4110     4.5561    3 C    0 0 0
 330 C    1     2.4390     4.6090  327 C    0 0-1

 331 C    1     0.9499     1.7950   55 H    0 0 0
 331 C    1     1.3639     2.5773  355 C    0 0 0
 331 C    1     1.4223     2.6877   28 C    0 0 0
 331 C    1     2.3923     4.5207  148 N    0 0 0
 331 C    1     2.4108     4.5558    4 C    0 0 0
 331 C    1     2.4389     4.6088  328 C    0 0 1

 332 C    1     0.9498     1.7949   56 H    0 0 0
 332 C    1     1.3639     2.5775  356 C    0 0 0
 332 C    1     1.4223     2.6877   25 C    0 0 0
 332 C    1     2.3922     4.5206  145 N    0 0 0
 332 C    1     2.4118     4.5576    1 C    0 0 0
 332 C    1     2.4389     4.6089  325 C    0 0 1

 333 C    1     0.9499     1.7950   57 H    0 0 0
 333 C    1     1.3639     2.5773  357 C    0 0 0
 333 C    1     1.4223     2.6877   22 C    0 0 0
 333 C    1     2.3927     4.5216  142 N    0 0 0
 333 C    1     2.4116     4.5574  426 C    0 0 0
 333 C    1     2.4389     4.6088  322 C   -1 0 0

 334 C    1     0.9498     1.7949   58 H    0 0 0
 334 C    1     1.3639     2.5775  358 C    0 0 0
 334 C    1     1.4223     2.6877   23 C    0 0 0
 334 C    1     2.3926     4.5214  143 N    0 0 0
 334 C    1     2.4110     4.5561  427 C    0 0 0
 334 C    1     2.4390     4.6090  323 C   -1 0 0

 335 C    1     0.9499     1.7950   59 H    0 0 0
 335 C    1     1.3639     2.5773  359 C    0 0 0
 335 C    1     1.4223     2.6877   24 C    0 0 0
 335 C    1     2.3923     4.5207  144 N    0 0 0
 335 C    1     2.4108     4.5558  428 C    0 0 0
 335 C    1     2.4389     4.6088  324 C    1 0 0

 336 C    1     0.9498     1.7949   60 H    0 0 0
 336 C    1     1.3639     2.5775  360 C    0 0 0
 336 C    1     1.4223     2.6877   21 C    0 0 0
 336 C    1     2.3922     4.5206  141 N    0 0 0
 336 C    1     2.4118     4.5576  425 C    0 0 0
 336 C    1     2.4389     4.6089  321 C    1 0 0

 337 C    1     0.9499     1.7950   61 H    0 0 0
 337 C    1     1.3639     2.5773  361 C    0 0 0
 337 C    1     1.4223     2.6877   18 C    0 0 0
 337 C    1     2.3927     4.5216  138 N    0 0 0
 337 C    1     2.4116     4.5574  422 C    0 0 0
 337 C    1     2.4389     4.6088  318 C    0-1 0

 338 C    1     0.9498     1.7949   62 H    0 0 0
 338 C    1     1.3639     2.5775  362 C    0 0 0
 338 C    1     1.4223     2.6877   19 C    0 0 0
 338 C    1     2.3926     4.5214  139 N    0 0 0
 338 C    1     2.4110     4.5561  423 C    0 0 0
 338 C    1     2.4390     4.6090  319 C    0-1 0

 339 C    1     0.9499     1.7950   63 H    0 0 0
 339 C    1     1.3639     2.5773  363 C    0 0 0
 339 C    1     1.4223     2.6877   20 C    0 0 0
 339 C    1     2.3923     4.5207  140 N    0 0 0
 339 C    1     2.4108     4.5558  424 C    0 0 0
 339 C    1     2.4389     4.6088  320 C    0 1 0

 340 C    1     0.9498     1.7949   64 H    0 0 0
 340 C    1     1.3639     2.5775  364 C    0 0 0
 340 C    1     1.4223     2.6877   17 C    0 0 0
 340 C    1     2.3922     4.5206  137 N    0 0 0
 340 C    1     2.4118     4.5576  421 C    0 0 0
 340 C    1     2.4389     4.6089  317 C    0 1 0

 341 C    1     0.9498     1.7949   65 H    0 0 0
 341 C    1     1.3649     2.5794  365 C    0 0 0
 341 C    1     1.4223     2.6877   14 C    0 0 0
 341 C    1     2.3922     4.5206  134 N    0 0 0
 341 C    1     2.4118     4.5576  418 C    0 0 0
 341 C    1     2.4382     4.6075  314 C    0 0 0

 342 C    1     0.9498     1.7949   66 H    0 0 0
 342 C    1     1.3639     2.5775  366 C    0 0 0
 342 C    1     1.4223     2.6877   15 C    0 0 0
 342 C    1     2.3923     4.5207  135 N    0 0 0
 342 C    1     2.4118     4.5576  419 C    0 0 0
 342 C    1     2.4382     4.6075  315 C    0 0 0

 343 C    1     0.9507     1.7966   67 H    0 0 0
 343 C    1     1.3639     2.5774  367 C    0 0 0
 343 C    1     1.4223     2.6877   16 C    0 0 0
 343 C    1     2.3922     4.5206  136 N    0 0 0
 343 C    1     2.4118     4.5576  420 C    0 0 0
 343 C    1     2.4382     4.6075  316 C    0 0 0

 344 C    1     0.9507     1.7966   68 H    0 0 0
 344 C    1     1.3649     2.5793  368 C    0 0 0
 344 C    1     1.4223     2.6877   13 C    0 0 0
 344 C    1     2.3923     4.5207  133 N    0 0 0
 344 C    1     2.4118     4.5576  417 C    0 0 0
 344 C    1     2.4382     4.6075  313 C    0 0 0

 345 C    1     0.9498     1.7949   69 H    0 0 0
 345 C    1     1.3649     2.5794  369 C    0 0 0
 345 C    1     1.4223     2.6877   10 C    0 0 0
 345 C    1     2.3922     4.5206  130 N    0 0 0
 345 C    1     2.4118     4.5576  414 C    0 0 0
 345 C    1     2.4382     4.6075  310 C    0 0 0

 346 C    1     0.9498     1.7949   70 H    0 0 0
 346 C    1     1.3639     2.5775  370 C    0 0 0
 346 C    1     1.4223     2.6877   11 C    0 0 0
 346 C    1     2.3923     4.5207  131 N    0 0 0
 346 C    1     2.4118     4.5576  415 C    0 0 0
 346 C    1     2.4382     4.6075  311 C    0 0 0

 347 C    1     0.9507     1.7966   71 H    0 0 0
 347 C    1     1.3639     2.5774  371 C    0 0 0
 347 C    1     1.4223     2.6877   12 C    0 0 0
 347 C    1     2.3922     4.5206  132 N    0 0 0
 347 C    1     2.4118     4.5576  416 C    0 0 0
 347 C    1     2.4382     4.6075  312 C    0 0 0

 348 C    1     0.9507     1.7966   72 H    0 0 0
 348 C    1     1.3649     2.5793  372 C    0 0 0
 348 C    1     1.4223     2.6877    9 C    0 0 0
 348 C    1     2.3923     4.5207  129 N    0 0 0
 348 C    1     2.4118     4.5576  413 C    0 0 0
 348 C    1     2.4382     4.6075  309 C    0 0 0

 349 C    1     0.9498     1.7949   73 H    0 0 0
 349 C    1     1.3649     2.5794  373 C    0 0 0
 349 C    1     1.4223     2.6877    6 C    0 0 0
 349 C    1     2.3922     4.5206  126 N    0 0 0
 349 C    1     2.4118     4.5576  410 C    0 0 0
 349 C    1     2.4382     4.6075  306 C    0 0 0

 350 C    1     0.9498     1.7949   74 H    0 0 0
 350 C    1     1.3639     2.5775  374 C    0 0 0
 350 C    1     1.4223     2.6877    7 C    0 0 0
 350 C    1     2.3923     4.5207  127 N    0 0 0
 350 C    1     2.4118     4.5576  411 C    0 0 0
 350 C    1     2.4382     4.6075  307 C    0 0 0

 351 C    1     0.9507     1.7966   75 H    0 0 0
 351 C    1     1.3639     2.5774  375 C    0 0 0
 351 C    1     1.4223     2.6877    8 C    0 0 0
 351 C    1     2.3922     4.5206  128 N    0 0 0
 351 C    1     2.4118     4.5576  412 C    0 0 0
 351 C    1     2.4382     4.6075  308 C    0 0 0

 352 C    1     0.9507     1.7966   76 H    0 0 0
 352 C    1     1.3649     2.5793  376 C    0 0 0
 352 C    1     1.4223     2.6877    5 C    0 0 0
 352 C    1     2.3923     4.5207  125 N    0 0 0
 352 C    1     2.4118     4.5576  409 C    0 0 0
 352 C    1     2.4382     4.6075  305 C    0 0 0

 353 C    1     1.3639     2.5773  329 C    0 0 0
 353 C    1     1.4108     2.6660    2 C    0 0 0
 353 C    1     1.5041     2.8424  397 C    0 0 0
 353 C    1     2.0194     3.8162   53 H    0 0 0
 353 C    1     2.0626     3.8977   98 H    0 0 0
 353 C    1     2.3129     4.3708  235 O    0 0 0

 354 C    1     1.3639     2.5775  330 C    0 0 0
 354 C    1     1.4103     2.6651    3 C    0 0 0
 354 C    1     1.5041     2.8424  398 C    0 0 0
 354 C    1     2.0194     3.8162   54 H    0 0 0
 354 C    1     2.0626     3.8977   99 H    0 0 0
 354 C    1     2.3129     4.3708  233 O    0 0 0

 355 C    1     1.3639     2.5773  331 C    0 0 0
 355 C    1     1.4103     2.6651    4 C    0 0 0
 355 C    1     1.5041     2.8424  399 C    0 0 0
 355 C    1     2.0194     3.8162   55 H    0 0 0
 355 C    1     2.0626     3.8977  100 H    0 0 0
 355 C    1     2.3129     4.3708  234 O    0 0 0

 356 C    1     1.3639     2.5775  332 C    0 0 0
 356 C    1     1.4108     2.6660    1 C    0 0 0
 356 C    1     1.5041     2.8424  400 C    0 0 0
 356 C    1     2.0194     3.8162   56 H    0 0 0
 356 C    1     2.0626     3.8977   97 H    0 0 0
 356 C    1     2.3129     4.3708  236 O    0 0 0

 357 C    1     1.3639     2.5773  333 C    0 0 0
 357 C    1     1.4108     2.6660  426 C    0 0 0
 357 C    1     1.5041     2.8424  401 C    0 0 0
 357 C    1     2.0194     3.8162   57 H    0 0 0
 357 C    1     2.0626     3.8977   94 H    0 0 0
 357 C    1     2.3129     4.3708  239 O    0 0 0

 358 C    1     1.3639     2.5775  334 C    0 0 0
 358 C    1     1.4103     2.6651  427 C    0 0 0
 358 C    1     1.5041     2.8424  402 C    0 0 0
 358 C    1     2.0194     3.8162   58 H    0 0 0
 358 C    1     2.0626     3.8977   95 H    0 0 0
 358 C    1     2.3129     4.3708  237 O    0 0 0

 359 C    1     1.3639     2.5773  335 C    0 0 0
 359 C    1     1.4103     2.6651  428 C    0 0 0
 359 C    1     1.5041     2.8424  403 C    0 0 0
 359 C    1     2.0194     3.8162   59 H    0 0 0
 359 C    1     2.0626     3.8977   96 H    0 0 0
 359 C    1     2.3129     4.3708  238 O    0 0 0

 360 C    1     1.3639     2.5775  336 C    0 0 0
 360 C    1     1.4108     2.6660  425 C    0 0 0
 360 C    1     1.5041     2.8424  404 C    0 0 0
 360 C    1     2.0194     3.8162   60 H    0 0 0
 360 C    1     2.0626     3.8977   93 H    0 0 0
 360 C    1     2.3129     4.3708  240 O    0 0 0

 361 C    1     1.3639     2.5773  337 C    0 0 0
 361 C    1     1.4108     2.6660  422 C    0 0 0
 361 C    1     1.5041     2.8424  289 C    0 0 0
 361 C    1     2.0194     3.8162   61 H    0 0 0
 361 C    1     2.0626     3.8977   90 H    0 0 0
 361 C    1     2.3129     4.3708  231 O    0 0 0

 362 C    1     1.3639     2.5775  338 C    0 0 0
 362 C    1     1.4103     2.6651  423 C    0 0 0
 362 C    1     1.5041     2.8424  290 C    0 0 0
 362 C    1     2.0194     3.8162   62 H    0 0 0
 362 C    1     2.0626     3.8977   91 H    0 0 0
 362 C    1     2.3129     4.3708  229 O    0 0 0

 363 C    1     1.3639     2.5773  339 C    0 0 0
 363 C    1     1.4103     2.6651  424 C    0 0 0
 363 C    1     1.5041     2.8424  291 C    0 0 0
 363 C    1     2.0194     3.8162   63 H    0 0 0
 363 C    1     2.0626     3.8977   92 H    0 0 0
 363 C    1     2.3129     4.3708  230 O    0 0 0

 364 C    1     1.3639     2.5775  340 C    0 0 0
 364 C    1     1.4108     2.6660  421 C    0 0 0
 364 C    1     1.5041     2.8424  292 C    0 0 0
 364 C    1     2.0194     3.8162   64 H    0 0 0
 364 C    1     2.0626     3.8977   89 H    0 0 0
 364 C    1     2.3129     4.3708  232 O    0 0 0

 365 C    1     1.3649     2.5794  341 C    0 0 0
 365 C    1     1.4103     2.6651  418 C    0 0 0
 365 C    1     1.5036     2.8414  293 C    0 0 0
 365 C    1     2.0203     3.8179   65 H    0 0 0
 365 C    1     2.0618     3.8962   86 H    0 0 0
 365 C    1     2.3129     4.3708  247 O    0 0 0

 366 C    1     1.3639     2.5775  342 C    0 0 0
 366 C    1     1.4108     2.6660  419 C    0 0 0
 366 C    1     1.5041     2.8424  294 C    0 0 0
 366 C    1     2.0194     3.8162   66 H    0 0 0
 366 C    1     2.0624     3.8973   87 H    0 0 0
 366 C    1     2.3129     4.3708  245 O    0 0 0

 367 C    1     1.3639     2.5774  343 C    0 0 0
 367 C    1     1.4117     2.6677  420 C    0 0 0
 367 C    1     1.5041     2.8424  295 C    0 0 0
 367 C    1     2.0194     3.8162   67 H    0 0 0
 367 C    1     2.0626     3.8977   88 H    0 0 0
 367 C    1     2.3129     4.3708  246 O    0 0 0

 368 C    1     1.3649     2.5793  344 C    0 0 0
 368 C    1     1.4112     2.6668  417 C    0 0 0
 368 C    1     1.5036     2.8414  296 C    0 0 0
 368 C    1     2.0203     3.8179   68 H    0 0 0
 368 C    1     2.0616     3.8959   85 H    0 0 0
 368 C    1     2.3129     4.3708  248 O    0 0 0

 369 C    1     1.3649     2.5794  345 C    0 0 0
 369 C    1     1.4103     2.6651  414 C    0 0 0
 369 C    1     1.5036     2.8414  297 C    0 0 0
 369 C    1     2.0203     3.8179   69 H    0 0 0
 369 C    1     2.0618     3.8962   82 H    0 0 0
 369 C    1     2.3129     4.3708  251 O    0 0 0

 370 C    1     1.3639     2.5775  346 C    0 0 0
 370 C    1     1.4108     2.6660  415 C    0 0 0
 370 C    1     1.5041     2.8424  298 C    0 0 0
 370 C    1     2.0194     3.8162   70 H    0 0 0
 370 C    1     2.0624     3.8973   83 H    0 0 0
 370 C    1     2.3129     4.3708  249 O    0 0 0

 371 C    1     1.3639     2.5774  347 C    0 0 0
 371 C    1     1.4117     2.6677  416 C    0 0 0
 371 C    1     1.5041     2.8424  299 C    0 0 0
 371 C    1     2.0194     3.8162   71 H    0 0 0
 371 C    1     2.0626     3.8977   84 H    0 0 0
 371 C    1     2.3129     4.3708  250 O    0 0 0

 372 C    1     1.3649     2.5793  348 C    0 0 0
 372 C    1     1.4112     2.6668  413 C    0 0 0
 372 C    1     1.5036     2.8414  300 C    0 0 0
 372 C    1     2.0203     3.8179   72 H    0 0 0
 372 C    1     2.0616     3.8959   81 H    0 0 0
 372 C    1     2.3129     4.3708  252 O    0 0 0

 373 C    1     1.3649     2.5794  349 C    0 0 0
 373 C    1     1.4103     2.6651  410 C    0 0 0
 373 C    1     1.5036     2.8414  301 C    0 0 0
 373 C    1     2.0203     3.8179   73 H    0 0 0
 373 C    1     2.0618     3.8962   78 H    0 0 0
 373 C    1     2.3129     4.3708  243 O    0 0 0

 374 C    1     1.3639     2.5775  350 C    0 0 0
 374 C    1     1.4108     2.6660  411 C    0 0 0
 374 C    1     1.5041     2.8424  302 C    0 0 0
 374 C    1     2.0194     3.8162   74 H    0 0 0
 374 C    1     2.0624     3.8973   79 H    0 0 0
 374 C    1     2.3129     4.3708  241 O    0 0 0

 375 C    1     1.3639     2.5774  351 C    0 0 0
 375 C    1     1.4117     2.6677  412 C    0 0 0
 375 C    1     1.5041     2.8424  303 C    0 0 0
 375 C    1     2.0194     3.8162   75 H    0 0 0
 375 C    1     2.0626     3.8977   80 H    0 0 0
 375 C    1     2.3129     4.3708  242 O    0 0 0

 376 C    1     1.3649     2.5793  352 C    0 0 0
 376 C    1     1.4112     2.6668  409 C    0 0 0
 376 C    1     1.5036     2.8414  304 C    0 0 0
 376 C    1     2.0203     3.8179   76 H    0 0 0
 376 C    1     2.0616     3.8959   77 H    0 0 0
 376 C    1     2.3129     4.3708  244 O    0 0 0

 377 C    1     1.2232     2.3115  157 O    0 0 0
 377 C    1     1.3049     2.4659  214 O    0 0 0
 377 C    1     1.4995     2.8337  269 C    0 0 0
 377 C    1     2.4923     4.7097  305 C    0 0 0
 377 C    1     2.5062     4.7360  409 C    0 0 0
 377 C    1     2.6483     5.0046   29 H    0 0 0

 378 C    1     1.2235     2.3121  158 O    0 0 0
 378 C    1     1.3039     2.4640  215 O    0 0 0
 378 C    1     1.5004     2.8353  270 C    0 0 0
 378 C    1     2.4928     4.7108  306 C    0 0 0
 378 C    1     2.5072     4.7379  410 C    0 0 0
 378 C    1     2.6486     5.0050   30 H    0 0 0

 379 C    1     1.2232     2.3115  159 O    0 0 0
 379 C    1     1.3041     2.4644  213 O    0 0 0
 379 C    1     1.5004     2.8353  271 C    0 0 0
 379 C    1     2.4928     4.7108  307 C    0 0 0
 379 C    1     2.5072     4.7379  411 C    0 0 0
 379 C    1     2.6486     5.0050   31 H    0 0 0

 380 C    1     1.2235     2.3121  160 O    0 0 0
 380 C    1     1.3046     2.4654  216 O    0 0 0
 380 C    1     1.4995     2.8337  272 C    0 0 0
 380 C    1     2.4923     4.7097  308 C    0 0 0
 380 C    1     2.5062     4.7360  412 C    0 0 0
 380 C    1     2.6483     5.0046   32 H    0 0 0

 381 C    1     1.2232     2.3115  161 O    0 0 0
 381 C    1     1.3049     2.4659  206 O    0 0 0
 381 C    1     1.4995     2.8337  273 C    0 0 0
 381 C    1     2.4923     4.7097  309 C    0 0 0
 381 C    1     2.5062     4.7360  413 C    0 0 0
 381 C    1     2.6483     5.0046   33 H    0 0 0

 382 C    1     1.2235     2.3121  162 O    0 0 0
 382 C    1     1.3039     2.4640  207 O    0 0 0
 382 C    1     1.5004     2.8353  274 C    0 0 0
 382 C    1     2.4928     4.7108  310 C    0 0 0
 382 C    1     2.5072     4.7379  414 C    0 0 0
 382 C    1     2.6486     5.0050   34 H    0 0 0

 383 C    1     1.2232     2.3115  163 O    0 0 0
 383 C    1     1.3041     2.4644  205 O    0 0 0
 383 C    1     1.5004     2.8353  275 C    0 0 0
 383 C    1     2.4928     4.7108  311 C    0 0 0
 383 C    1     2.5072     4.7379  415 C    0 0 0
 383 C    1     2.6486     5.0050   35 H    0 0 0

 384 C    1     1.2235     2.3121  164 O    0 0 0
 384 C    1     1.3046     2.4654  208 O    0 0 0
 384 C    1     1.4995     2.8337  276 C    0 0 0
 384 C    1     2.4923     4.7097  312 C    0 0 0
 384 C    1     2.5062     4.7360  416 C    0 0 0
 384 C    1     2.6483     5.0046   36 H    0 0 0

 385 C    1     1.2232     2.3115  165 O    0 0 0
 385 C    1     1.3049     2.4659  210 O    0 0 0
 385 C    1     1.4995     2.8337  277 C    0 0 0
 385 C    1     2.4923     4.7097  313 C    0 0 0
 385 C    1     2.5062     4.7360  417 C    0 0 0
 385 C    1     2.6483     5.0046   37 H    0 0 0

 386 C    1     1.2235     2.3121  166 O    0 0 0
 386 C    1     1.3039     2.4640  211 O    0 0 0
 386 C    1     1.5004     2.8353  278 C    0 0 0
 386 C    1     2.4928     4.7108  314 C    0 0 0
 386 C    1     2.5072     4.7379  418 C    0 0 0
 386 C    1     2.6486     5.0050   38 H    0 0 0

 387 C    1     1.2232     2.3115  167 O    0 0 0
 387 C    1     1.3041     2.4644  209 O    0 0 0
 387 C    1     1.5004     2.8353  279 C    0 0 0
 387 C    1     2.4928     4.7108  315 C    0 0 0
 387 C    1     2.5072     4.7379  419 C    0 0 0
 387 C    1     2.6486     5.0050   39 H    0 0 0

 388 C    1     1.2235     2.3121  168 O    0 0 0
 388 C    1     1.3046     2.4654  212 O    0 0 0
 388 C    1     1.4995     2.8337  280 C    0 0 0
 388 C    1     2.4923     4.7097  316 C    0 0 0
 388 C    1     2.5062     4.7360  420 C    0 0 0
 388 C    1     2.6483     5.0046   40 H    0 0 0

 389 C    1     1.2235     2.3121  169 O    0 0 0
 389 C    1     1.3046     2.4654  226 O    0 0 0
 389 C    1     1.4995     2.8337  281 C    0 0 0
 389 C    1     2.4923     4.7097  317 C    0 0 0
 389 C    1     2.5069     4.7373  421 C    0-1 0
 389 C    1     2.6483     5.0046   41 H    0 0 0

 390 C    1     1.2232     2.3115  170 O    0 0 0
 390 C    1     1.3049     2.4659  227 O    0 0 0
 390 C    1     1.4997     2.8340  282 C    0 0 0
 390 C    1     2.4924     4.7100  318 C    0 0 0
 390 C    1     2.5069     4.7374  422 C    0 1 0
 390 C    1     2.6485     5.0049   42 H    0 0 0

 391 C    1     1.2235     2.3121  171 O    0 0 0
 391 C    1     1.3046     2.4654  225 O    0 0 0
 391 C    1     1.4990     2.8328  283 C    0 0 0
 391 C    1     2.4923     4.7097  319 C    0 0 0
 391 C    1     2.5069     4.7373  423 C    0 1 0
 391 C    1     2.6474     5.0028   43 H    0 0 0

 392 C    1     1.2232     2.3115  172 O    0 0 0
 392 C    1     1.3049     2.4659  228 O    0 0 0
 392 C    1     1.4992     2.8330  284 C    0 0 0
 392 C    1     2.4924     4.7100  320 C    0 0 0
 392 C    1     2.5069     4.7374  424 C    0-1 0
 392 C    1     2.6475     5.0030   44 H    0 0 0

 393 C    1     1.2235     2.3121  173 O    0 0 0
 393 C    1     1.3046     2.4654  218 O    0 0 0
 393 C    1     1.4995     2.8337  285 C    0 0 0
 393 C    1     2.4923     4.7097  321 C    0 0 0
 393 C    1     2.5069     4.7373  425 C   -1 0 0
 393 C    1     2.6483     5.0046   45 H    0 0 0

 394 C    1     1.2232     2.3115  174 O    0 0 0
 394 C    1     1.3049     2.4659  219 O    0 0 0
 394 C    1     1.4997     2.8340  286 C    0 0 0
 394 C    1     2.4924     4.7100  322 C    0 0 0
 394 C    1     2.5069     4.7374  426 C    1 0 0
 394 C    1     2.6485     5.0049   46 H    0 0 0

 395 C    1     1.2235     2.3121  175 O    0 0 0
 395 C    1     1.3046     2.4654  217 O    0 0 0
 395 C    1     1.4990     2.8328  287 C    0 0 0
 395 C    1     2.4923     4.7097  323 C    0 0 0
 395 C    1     2.5069     4.7373  427 C    1 0 0
 395 C    1     2.6474     5.0028   47 H    0 0 0

 396 C    1     1.2232     2.3115  176 O    0 0 0
 396 C    1     1.3049     2.4659  220 O    0 0 0
 396 C    1     1.4992     2.8330  288 C    0 0 0
 396 C    1     2.4924     4.7100  324 C    0 0 0
 396 C    1     2.5069     4.7374  428 C   -1 0 0
 396 C    1     2.6475     5.0030   48 H    0 0 0

 397 C    1     1.2300     2.3243  181 O    0 0 0
 397 C    1     1.2542     2.3700  235 O    0 0 0
 397 C    1     1.5041     2.8424  353 C    0 0 0
 397 C    1     2.4545     4.6383  329 C    0 0 0
 397 C    1     2.5437     4.8070    2 C    0 0 0
 397 C    1     2.5950     4.9039   53 H    0 0 0

 398 C    1     1.2300     2.3243  182 O    0 0 0
 398 C    1     1.2542     2.3700  233 O    0 0 0
 398 C    1     1.5041     2.8424  354 C    0 0 0
 398 C    1     2.4546     4.6384  330 C    0 0 0
 398 C    1     2.5438     4.8071    3 C    0 0 0
 398 C    1     2.5950     4.9039   54 H    0 0 0

 399 C    1     1.2299     2.3243  183 O    0 0 0
 399 C    1     1.2542     2.3700  234 O    0 0 0
 399 C    1     1.5041     2.8424  355 C    0 0 0
 399 C    1     2.4545     4.6383  331 C    0 0 0
 399 C    1     2.5438     4.8071    4 C    0 0 0
 399 C    1     2.5950     4.9039   55 H    0 0 0

 400 C    1     1.2299     2.3243  184 O    0 0 0
 400 C    1     1.2542     2.3700  236 O    0 0 0
 400 C    1     1.5041     2.8424  356 C    0 0 0
 400 C    1     2.4546     4.6384  332 C    0 0 0
 400 C    1     2.5437     4.8070    1 C    0 0 0
 400 C    1     2.5950     4.9039   56 H    0 0 0

 401 C    1     1.2300     2.3243  185 O    0 0 0
 401 C    1     1.2542     2.3700  239 O    0 0 0
 401 C    1     1.5041     2.8424  357 C    0 0 0
 401 C    1     2.4545     4.6383  333 C    0 0 0
 401 C    1     2.5437     4.8070  426 C    0 0 0
 401 C    1     2.5950     4.9039   57 H    0 0 0

 402 C    1     1.2300     2.3243  186 O    0 0 0
 402 C    1     1.2542     2.3700  237 O    0 0 0
 402 C    1     1.5041     2.8424  358 C    0 0 0
 402 C    1     2.4546     4.6384  334 C    0 0 0
 402 C    1     2.5438     4.8071  427 C    0 0 0
 402 C    1     2.5950     4.9039   58 H    0 0 0

 403 C    1     1.2299     2.3243  187 O    0 0 0
 403 C    1     1.2542     2.3700  238 O    0 0 0
 403 C    1     1.5041     2.8424  359 C    0 0 0
 403 C    1     2.4545     4.6383  335 C    0 0 0
 403 C    1     2.5438     4.8071  428 C    0 0 0
 403 C    1     2.5950     4.9039   59 H    0 0 0

 404 C    1     1.2299     2.3243  188 O    0 0 0
 404 C    1     1.2542     2.3700  240 O    0 0 0
 404 C    1     1.5041     2.8424  360 C    0 0 0
 404 C    1     2.4546     4.6384  336 C    0 0 0
 404 C    1     2.5437     4.8070  425 C    0 0 0
 404 C    1     2.5950     4.9039   60 H    0 0 0

 405 C    1     1.3303     2.5139  325 C    0 0 0
 405 C    1     1.4348     2.7114    1 C    0 0-1
 405 C    1     1.4995     2.8337  265 C    0 0 0
 405 C    1     1.9743     3.7308   49 H    0 0 0
 405 C    1     2.0830     3.9362   97 H    0 0-1
 405 C    1     2.3161     4.3767  222 O    0 0 0

 406 C    1     1.3303     2.5139  326 C    0 0 0
 406 C    1     1.4348     2.7114    2 C    0 0 1
 406 C    1     1.4997     2.8340  266 C    0 0 0
 406 C    1     1.9743     3.7308   50 H    0 0 0
 406 C    1     2.0830     3.9362   98 H    0 0 1
 406 C    1     2.3161     4.3767  223 O    0 0 0

 407 C    1     1.3313     2.5157  327 C    0 0 0
 407 C    1     1.4343     2.7104    3 C    0 0 1
 407 C    1     1.4990     2.8328  267 C    0 0 0
 407 C    1     1.9743     3.7308   51 H    0 0 0
 407 C    1     2.0830     3.9362   99 H    0 0 1
 407 C    1     2.3161     4.3767  221 O    0 0 0

 408 C    1     1.3313     2.5157  328 C    0 0 0
 408 C    1     1.4343     2.7104    4 C    0 0-1
 408 C    1     1.4992     2.8330  268 C    0 0 0
 408 C    1     1.9743     3.7308   52 H    0 0 0
 408 C    1     2.0830     3.9362  100 H    0 0-1
 408 C    1     2.3161     4.3767  224 O    0 0 0

 409 C    1     0.9503     1.7958   77 H    0 0 0
 409 C    1     1.4112     2.6668  376 C    0 0 0
 409 C    1     1.4342     2.7103  269 C    0 0 0
 409 C    1     2.3844     4.5059  305 C    0 0 0
 409 C    1     2.4118     4.5576  352 C    0 0 0
 409 C    1     2.5062     4.7360  377 C    0 0 0

 410 C    1     0.9505     1.7962   78 H    0 0 0
 410 C    1     1.4103     2.6651  373 C    0 0 0
 410 C    1     1.4342     2.7103  270 C    0 0 0
 410 C    1     2.3844     4.5059  306 C    0 0 0
 410 C    1     2.4118     4.5576  349 C    0 0 0
 410 C    1     2.5072     4.7379  378 C    0 0 0

 411 C    1     0.9503     1.7958   79 H    0 0 0
 411 C    1     1.4108     2.6660  374 C    0 0 0
 411 C    1     1.4342     2.7103  271 C    0 0 0
 411 C    1     2.3844     4.5059  307 C    0 0 0
 411 C    1     2.4118     4.5576  350 C    0 0 0
 411 C    1     2.5072     4.7379  379 C    0 0 0

 412 C    1     0.9505     1.7961   80 H    0 0 0
 412 C    1     1.4117     2.6677  375 C    0 0 0
 412 C    1     1.4342     2.7103  272 C    0 0 0
 412 C    1     2.3844     4.5059  308 C    0 0 0
 412 C    1     2.4118     4.5576  351 C    0 0 0
 412 C    1     2.5062     4.7360  380 C    0 0 0

 413 C    1     0.9503     1.7958   81 H    0 0 0
 413 C    1     1.4112     2.6668  372 C    0 0 0
 413 C    1     1.4342     2.7103  273 C    0 0 0
 413 C    1     2.3844     4.5059  309 C    0 0 0
 413 C    1     2.4118     4.5576  348 C    0 0 0
 413 C    1     2.5062     4.7360  381 C    0 0 0

 414 C    1     0.9505     1.7962   82 H    0 0 0
 414 C    1     1.4103     2.6651  369 C    0 0 0
 414 C    1     1.4342     2.7103  274 C    0 0 0
 414 C    1     2.3844     4.5059  310 C    0 0 0
 414 C    1     2.4118     4.5576  345 C    0 0 0
 414 C    1     2.5072     4.7379  382 C    0 0 0

 415 C    1     0.9503     1.7958   83 H    0 0 0
 415 C    1     1.4108     2.6660  370 C    0 0 0
 415 C    1     1.4342     2.7103  275 C    0 0 0
 415 C    1     2.3844     4.5059  311 C    0 0 0
 415 C    1     2.4118     4.5576  346 C    0 0 0
 415 C    1     2.5072     4.7379  383 C    0 0 0

 416 C    1     0.9505     1.7961   84 H    0 0 0
 416 C    1     1.4117     2.6677  371 C    0 0 0
 416 C    1     1.4342     2.7103  276 C    0 0 0
 416 C    1     2.3844     4.5059  312 C    0 0 0
 416 C    1     2.4118     4.5576  347 C    0 0 0
 416 C    1     2.5062     4.7360  384 C    0 0 0

 417 C    1     0.9503     1.7958   85 H    0 0 0
 417 C    1     1.4112     2.6668  368 C    0 0 0
 417 C    1     1.4342     2.7103  277 C    0 0 0
 417 C    1     2.3844     4.5059  313 C    0 0 0
 417 C    1     2.4118     4.5576  344 C    0 0 0
 417 C    1     2.5062     4.7360  385 C    0 0 0

 418 C    1     0.9505     1.7962   86 H    0 0 0
 418 C    1     1.4103     2.6651  365 C    0 0 0
 418 C    1     1.4342     2.7103  278 C    0 0 0
 418 C    1     2.3844     4.5059  314 C    0 0 0
 418 C    1     2.4118     4.5576  341 C    0 0 0
 418 C    1     2.5072     4.7379  386 C    0 0 0

 419 C    1     0.9503     1.7958   87 H    0 0 0
 419 C    1     1.4108     2.6660  366 C    0 0 0
 419 C    1     1.4342     2.7103  279 C    0 0 0
 419 C    1     2.3844     4.5059  315 C    0 0 0
 419 C    1     2.4118     4.5576  342 C    0 0 0
 419 C    1     2.5072     4.7379  387 C    0 0 0

 420 C    1     0.9505     1.7961   88 H    0 0 0
 420 C    1     1.4117     2.6677  367 C    0 0 0
 420 C    1     1.4342     2.7103  280 C    0 0 0
 420 C    1     2.3844     4.5059  316 C    0 0 0
 420 C    1     2.4118     4.5576  343 C    0 0 0
 420 C    1     2.5062     4.7360  388 C    0 0 0

 421 C    1     0.9505     1.7962   89 H    0 0 0
 421 C    1     1.4108     2.6660  364 C    0 0 0
 421 C    1     1.4348     2.7114  281 C    0 1 0
 421 C    1     2.3848     4.5065  317 C    0 1 0
 421 C    1     2.4118     4.5576  340 C    0 0 0
 421 C    1     2.5069     4.7373  389 C    0 1 0

 422 C    1     0.9505     1.7962   90 H    0 0 0
 422 C    1     1.4108     2.6660  361 C    0 0 0
 422 C    1     1.4348     2.7114  282 C    0-1 0
 422 C    1     2.3848     4.5065  318 C    0-1 0
 422 C    1     2.4116     4.5574  337 C    0 0 0
 422 C    1     2.5069     4.7374  390 C    0-1 0

 423 C    1     0.9515     1.7980   91 H    0 0 0
 423 C    1     1.4103     2.6651  362 C    0 0 0
 423 C    1     1.4343     2.7104  283 C    0-1 0
 423 C    1     2.3848     4.5065  319 C    0-1 0
 423 C    1     2.4110     4.5561  338 C    0 0 0
 423 C    1     2.5069     4.7373  391 C    0-1 0

 424 C    1     0.9515     1.7980   92 H    0 0 0
 424 C    1     1.4103     2.6651  363 C    0 0 0
 424 C    1     1.4343     2.7104  284 C    0 1 0
 424 C    1     2.3848     4.5065  320 C    0 1 0
 424 C    1     2.4108     4.5558  339 C    0 0 0
 424 C    1     2.5069     4.7374  392 C    0 1 0

 425 C    1     0.9505     1.7962   93 H    0 0 0
 425 C    1     1.4108     2.6660  360 C    0 0 0
 425 C    1     1.4348     2.7114  285 C    1 0 0
 425 C    1     2.3848     4.5065  321 C    1 0 0
 425 C    1     2.4118     4.5576  336 C    0 0 0
 425 C    1     2.5069     4.7373  393 C    1 0 0

 426 C    1     0.9505     1.7962   94 H    0 0 0
 426 C    1     1.4108     2.6660  357 C    0 0 0
 426 C    1     1.4348     2.7114  286 C   -1 0 0
 426 C    1     2.3848     4.5065  322 C   -1 0 0
 426 C    1     2.4116     4.5574  333 C    0 0 0
 426 C    1     2.5069     4.7374  394 C   -1 0 0

 427 C    1     0.9515     1.7980   95 H    0 0 0
 427 C    1     1.4103     2.6651  358 C    0 0 0
 427 C    1     1.4343     2.7104  287 C   -1 0 0
 427 C    1     2.3848     4.5065  323 C   -1 0 0
 427 C    1     2.4110     4.5561  334 C    0 0 0
 427 C    1     2.5069     4.7373  395 C   -1 0 0

 428 C    1     0.9515     1.7980   96 H    0 0 0
 428 C    1     1.4103     2.6651  359 C    0 0 0
 428 C    1     1.4343     2.7104  288 C    1 0 0
 428 C    1     2.3848     4.5065  324 C    1 0 0
 428 C    1     2.4108     4.5558  335 C    0 0 0
 428 C    1     2.5069     4.7374  396 C    1 0 0


 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM:1281
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM        TELAPSE        6.96 TCPU        2.61
 MMMMM SYMM        USED MEM(MB)     49.40 MAX MEM     51.95 TOT MEM     12646.93
 INFORMATION **** MPP **** MPP running in spin parallel mode
 INFORMATION **** MPP **** block size =          96
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN  TELAPSE        7.22 TCPU        2.83
 MMMMM INT_SCREEN  USED MEM(MB)     72.05 MAX MEM     72.05 TOT MEM     18444.49
 WARNING **** EXCBUF **** EXCH. BIPO BUFFER TOO SMALL - TO AVOID RECALC SET EXCHSIZE =    17908524

 DFT PARAMETERS

     ATOM       ELECTRONS   NET CHARGE   R(ANGSTROM)
   1   6  C       6.0000      0.0000     0.77000000
  29   1  H       1.0000      0.0000     1.11000000
 101  26  FE     25.0000      1.0000     1.02000000
 125   7  N       7.0000      0.0000     0.74000000
 149   8  O       8.0000      0.0000     0.74000000
 257   9  F      10.0000     -1.0000     1.33000000

 SIZE OF GRID=   13984285
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2_MTELAPSE       10.96 TCPU        6.53
 MMMMM MAKE_GRID2_MUSED MEM(MB)    109.45 MAX MEM    117.30 TOT MEM     27984.08
 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)
 EEEEEEEEEE INT_CALC TERMINATION  DATE 06 11 2025 TIME 06:52:41.3

 *******************************************************************************
 MIL127                                                                          
 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       12.77 TCPU        8.07
 MMMMM SDIK        USED MEM(MB)    114.64 MAX MEM    133.09 TOT MEM     29322.84

 INFORMATION FROM INTEGRAL EVALUATION

 RESTART FROM A PREVIOUS DENSITY MATRIX - DEP ACTIVE
 NUMBER OF COUPLE SETS (NEW, OLD, FOUND):  236002  236002  236002
 NUMBER OF IRREDUCIBLE G VECTORS        :  236134  236134  236134

 *******************************************************************************
 LOCAL ATOMIC FUNCTIONS BASIS SET
 *******************************************************************************
   ATOM   X(AU)   Y(AU)   Z(AU)  N. TYPE  EXPONENT  S COEF   P COEF   D/F/G COEF
 *******************************************************************************
   1 C   33.949  30.283  42.009
                                  1 S  
                                         4.563E+03 1.893E+00 0.000E+00 0.000E+00
                                         6.820E+02 3.523E+00 0.000E+00 0.000E+00
                                         1.550E+02 5.796E+00 0.000E+00 0.000E+00
                                         4.446E+01 7.783E+00 0.000E+00 0.000E+00
                                         1.303E+01 7.328E+00 0.000E+00 0.000E+00
                                         1.828E+00 6.022E-01 7.367E+00 0.000E+00
                           2-     5 SP 
                                         2.096E+01 1.947E+00 6.259E+00 0.000E+00
                                         4.803E+00 5.174E+00 5.857E+00 0.000E+00
                                         1.459E+00-6.975E-03 4.536E+00 0.000E+00
                           6-     9 SP 
                                         4.835E-01 1.005E+00 1.398E+00 0.000E+00
                          10-    13 SP 
                                         1.456E-01 4.085E-01 3.118E-01 0.000E+00
                          14-    18 D  
                                         6.260E-01 0.000E+00 0.000E+00 1.764E+00
   2 C   33.949  12.155   0.429
   3 C    8.487  30.283   0.429
   4 C    8.487  12.155  42.009
   5 C   20.553   8.424  17.943
   6 C   21.885  34.013  17.943
   7 C   21.885   8.424  24.495
   8 C   20.553  34.013  24.495
   9 C   17.943  20.553   8.424
  10 C   17.943  21.885  34.013
  11 C   24.495  21.885   8.424
  12 C   24.495  20.553  34.013
  13 C    8.424  17.943  20.553
  14 C   34.013  17.943  21.885
  15 C    8.424  24.495  21.885
  16 C   34.013  24.495  20.553
  17 C   29.642  41.771  39.161
  18 C   12.795   0.667  39.161
  19 C   29.642   0.667   3.277
  20 C   12.795  41.771   3.277
  21 C   41.771  39.161  29.642
  22 C    0.667  39.161  12.795
  23 C    0.667   3.277  29.642
  24 C   41.771   3.277  12.795
  25 C   39.161  29.642  41.771
  26 C   39.161  12.795   0.667
  27 C    3.277  29.642   0.667
  28 C    3.277  12.795  41.771
  29 H   24.393   8.700  17.684
                                505 S  
                                         3.387E+01 6.203E-01 0.000E+00 0.000E+00
                                         5.095E+00 1.119E+00 0.000E+00 0.000E+00
                                         1.159E+00 1.650E+00 0.000E+00 0.000E+00
                                506 S  
                                         3.258E-01 7.475E-01 0.000E+00 0.000E+00
                                507 S  
                                         1.027E-01 3.146E-01 0.000E+00 0.000E+00
                         508-   510 P  
                                         7.500E-01 0.000E+00 2.420E+00 0.000E+00
  30 H   18.045  33.737  17.684
  31 H   18.045   8.700  24.754
  32 H   24.393  33.737  24.754
  33 H   17.684  24.393   8.700
  34 H   17.684  18.045  33.737
  35 H   24.754  18.045   8.700
  36 H   24.754  24.393  33.737
  37 H    8.700  17.684  24.393
  38 H   33.737  17.684  18.045
  39 H    8.700  24.754  18.045
  40 H   33.737  24.754  24.393
  41 H   29.918   3.175  38.902
  42 H   12.519  39.263  38.902
  43 H   29.918  39.263   3.536
  44 H   12.519   3.175   3.536
  45 H    3.175  38.902  29.918
  46 H   39.263  38.902  12.519
  47 H   39.263   3.536  29.918
  48 H    3.175   3.536  12.519
  49 H   38.902  29.918   3.175
  50 H   38.902  12.519  39.263
  51 H    3.536  29.918  39.263
  52 H    3.536  12.519   3.175
  53 H   38.520  12.914   4.524
  54 H    3.917  29.523   4.524
  55 H    3.917  12.914  37.914
  56 H   38.520  29.523  37.914
  57 H    4.524  38.520  12.914
  58 H    4.524   3.917  29.523
  59 H   37.914   3.917  12.914
  60 H   37.914  38.520  29.523
  61 H   12.914   4.524  38.520
  62 H   29.523   4.524   3.917
  63 H   12.914  37.914   3.917
  64 H   29.523  37.914  38.520
  65 H   34.132  17.302  25.742
  66 H    8.305  25.135  25.742
  67 H   34.132  25.135  16.694
  68 H    8.305  17.302  16.694
  69 H   17.302  25.742  34.132
  70 H   25.135  25.742   8.305
  71 H   25.135  16.694  34.132
  72 H   17.302  16.694   8.305
  73 H   25.742  34.132  17.302
  74 H   25.742   8.305  25.135
  75 H   16.694  34.132  25.135
  76 H   16.694   8.305  17.302
  77 H   20.870   9.386  10.966
  78 H   21.566  33.049  10.966
  79 H   21.566   9.386  31.471
  80 H   20.870  33.049  31.471
  81 H   10.966  20.870   9.386
  82 H   10.966  21.566  33.049
  83 H   31.471  21.566   9.386
  84 H   31.471  20.870  33.049
  85 H    9.386  10.966  20.870
  86 H   33.049  10.966  21.566
  87 H    9.386  31.471  21.566
  88 H   33.049  31.471  20.870
  89 H   30.606  42.090  32.184
  90 H   11.832   0.348  32.184
  91 H   30.606   0.348  10.254
  92 H   11.832  42.090  10.254
  93 H   42.090  32.184  30.606
  94 H    0.348  32.184  11.832
  95 H    0.348  10.254  30.606
  96 H   42.090  10.254  11.832
  97 H   32.184  30.606  42.090
  98 H   32.184  11.832   0.348
  99 H   10.254  30.606   0.348
 100 H   10.254  11.832  42.090
 101 FE  28.777  11.051   8.211
                                937 S  
                                         3.008E+05 5.366E+00 0.000E+00 0.000E+00
                                         4.509E+04 1.002E+01 0.000E+00 0.000E+00
                                         1.026E+04 1.717E+01 0.000E+00 0.000E+00
                                         2.905E+03 2.708E+01 0.000E+00 0.000E+00
                                         9.461E+02 3.797E+01 0.000E+00 0.000E+00
                                         3.399E+02 4.179E+01 4.428E+03 0.000E+00
                                         1.319E+02 2.933E+01 4.812E+01 0.000E+00
                                         5.211E+01 7.646E+00 1.009E+02 0.000E+00
                                938 S  
                                         3.295E+02-3.313E+00 1.833E+03 0.000E+00
                                         1.019E+02-6.489E+00 5.155E+02 0.000E+00
                                         1.624E+01 7.745E+00 5.190E+01 0.000E+00
                                         6.884E+00 3.944E+00 0.000E+00 7.367E+00
                                939 S  
                                         1.047E+01-3.808E+00 0.000E+00 0.000E+00
                                         1.736E+00 3.073E+00 0.000E+00 0.000E+00
                                940 S  
                                         1.757E+00 2.645E+00 0.000E+00 0.000E+00
                                941 S  
                                         7.755E-01 1.432E+00 0.000E+00 0.000E+00
                                942 S  
                                         1.059E-01 3.218E-01 0.000E+00 0.000E+00
                         943-   945 P  
                                         1.585E+03 0.000E+00 9.501E+01 0.000E+00
                                         3.754E+02 0.000E+00 1.270E+02 0.000E+00
                                         1.203E+02 0.000E+00 1.432E+02 0.000E+00
                                         4.479E+01 0.000E+00 1.193E+02 0.000E+00
                                         1.783E+01 0.000E+00 6.068E+01 0.000E+00
                                         7.225E+00 0.000E+00 1.144E+01 0.000E+00
                         946-   948 P  
                                         2.814E+01 0.000E+00-4.555E+00 0.000E+00
                                         3.874E+00 0.000E+00 7.274E+00 0.000E+00
                                         1.541E+00 0.000E+00 4.020E+00 0.000E+00
                         949-   951 P  
                                         9.337E-01 0.000E+00 3.182E+00 0.000E+00
                         952-   954 P  
                                         2.000E-01 0.000E+00 4.637E-01 0.000E+00
                         955-   959 D  
                                         6.200E+01 0.000E+00 0.000E+00 1.069E+02
                                         1.787E+01 0.000E+00 0.000E+00 7.416E+01
                                         6.274E+00 0.000E+00 0.000E+00 3.747E+01
                                         2.355E+00 0.000E+00 0.000E+00 1.165E+01
                         960-   964 D  
                                         8.417E-01 0.000E+00 0.000E+00 2.961E+00
                         965-   969 D  
                                         2.611E-01 0.000E+00 0.000E+00 3.818E-01
                         970-   976 F  
                                         1.598E+00 0.000E+00 0.000E+00 1.028E+01
 102 FE  13.661  31.385   8.211
 103 FE  13.661  11.051  34.227
 104 FE  28.777  31.385  34.227
 105 FE   8.211  28.777  11.051
 106 FE   8.211  13.661  31.385
 107 FE  34.227  13.661  11.051
 108 FE  34.227  28.777  31.385
 109 FE  11.051   8.211  28.777
 110 FE  31.385   8.211  13.661
 111 FE  11.051  34.227  13.661
 112 FE  31.385  34.227  28.777
 113 FE  32.271   7.559  29.429
 114 FE  10.167  34.879  29.429
 115 FE  32.271  34.879  13.007
 116 FE  10.167   7.559  13.007
 117 FE   7.559  29.429  32.271
 118 FE  34.879  29.429  10.167
 119 FE  34.879  13.007  32.271
 120 FE   7.559  13.007  10.167
 121 FE  29.429  32.271   7.559
 122 FE  29.429  10.167  34.879
 123 FE  13.007  32.271  34.879
 124 FE  13.007  10.167   7.559
 125 N   20.264   8.160  20.549
                               1897 S  
                                         6.293E+03 2.413E+00 0.000E+00 0.000E+00
                                         9.490E+02 4.434E+00 0.000E+00 0.000E+00
                                         2.188E+02 7.247E+00 0.000E+00 0.000E+00
                                         6.369E+01 9.728E+00 0.000E+00 0.000E+00
                                         1.883E+01 9.439E+00 0.000E+00 0.000E+00
                                         2.720E+00 9.406E-01 1.211E+01 0.000E+00
                        1898-  1901 SP 
                                         3.063E+01 2.526E+00 9.572E+00 0.000E+00
                                         7.026E+00 6.894E+00 9.415E+00 0.000E+00
                                         2.112E+00-7.802E-03 7.217E+00 0.000E+00
                        1902-  1905 SP 
                                         6.840E-01 1.304E+00 2.156E+00 0.000E+00
                        1906-  1909 SP 
                                         2.009E-01 5.201E-01 4.662E-01 0.000E+00
                        1910-  1914 D  
                                         9.130E-01 0.000E+00 0.000E+00 3.414E+00
 126 N   22.174  34.276  20.549
 127 N   22.174   8.160  21.889
 128 N   20.264  34.276  21.889
 129 N   20.549  20.264   8.160
 130 N   20.549  22.174  34.276
 131 N   21.889  22.174   8.160
 132 N   21.889  20.264  34.276
 133 N    8.160  20.549  20.264
 134 N   34.276  20.549  22.174
 135 N    8.160  21.889  22.174
 136 N   34.276  21.889  20.264
 137 N   29.380  41.481  41.767
 138 N   13.058   0.954  41.767
 139 N   29.380   0.954   0.671
 140 N   13.058  41.481   0.671
 141 N   41.481  41.767  29.380
 142 N    0.954  41.767  13.058
 143 N    0.954   0.671  29.380
 144 N   41.481   0.671  13.058
 145 N   41.767  29.380  41.481
 146 N   41.767  13.058   0.954
 147 N    0.671  29.380   0.954
 148 N    0.671  13.058  41.481
 149 O   31.434  11.004  11.004
                               2329 S  
                                         8.588E+03 2.931E+00 0.000E+00 0.000E+00
                                         1.297E+03 5.390E+00 0.000E+00 0.000E+00
                                         2.993E+02 8.822E+00 0.000E+00 0.000E+00
                                         8.738E+01 1.189E+01 0.000E+00 0.000E+00
                                         2.568E+01 1.176E+01 0.000E+00 0.000E+00
                                         3.740E+00 1.309E+00 1.803E+01 0.000E+00
                        2330-  2333 SP 
                                         4.212E+01 3.264E+00 1.358E+01 0.000E+00
                                         9.628E+00 8.724E+00 1.394E+01 0.000E+00
                                         2.853E+00-1.246E-02 1.054E+01 0.000E+00
                        2334-  2337 SP 
                                         9.057E-01 1.609E+00 3.063E+00 0.000E+00
                        2338-  2341 SP 
                                         2.556E-01 6.231E-01 6.301E-01 0.000E+00
                        2342-  2346 D  
                                         1.292E+00 0.000E+00 0.000E+00 6.268E+00
 150 O   11.004  31.434  11.004
 151 O   11.004  11.004  31.434
 152 O   31.434  31.434  31.434
 153 O   32.222  10.214  32.222
 154 O   10.214  32.222  32.222
 155 O   32.222  32.222  10.214
 156 O   10.214  10.214  10.214
 157 O   25.589  10.129  10.677
 158 O   16.847  32.307  10.677
 159 O   16.847  10.129  31.761
 160 O   25.589  32.307  31.761
 161 O   10.677  25.589  10.129
 162 O   10.677  16.847  32.307
 163 O   31.761  16.847  10.129
 164 O   31.761  25.589  32.307
 165 O   10.129  10.677  25.589
 166 O   32.307  10.677  16.847
 167 O   10.129  31.761  16.847
 168 O   32.307  31.761  25.589
 169 O   31.349   4.371  31.895
 170 O   11.089  38.067  31.895
 171 O   31.349  38.067  10.541
 172 O   11.089   4.371  10.541
 173 O    4.371  31.895  31.349
 174 O   38.067  31.895  11.089
 175 O   38.067  10.541  31.349
 176 O    4.371  10.541  11.089
 177 O   31.895  31.349   4.371
 178 O   31.895  11.089  38.067
 179 O   10.541  31.349  38.067
 180 O   10.541  11.089   4.371
 181 O   31.454  11.845   5.185
 182 O   10.983  30.593   5.185
 183 O   10.983  11.845  37.250
 184 O   31.454  30.593  37.250
 185 O    5.185  31.454  11.845
 186 O    5.185  10.983  30.593
 187 O   37.250  10.983  11.845
 188 O   37.250  31.454  30.593
 189 O   11.845   5.185  31.454
 190 O   30.593   5.185  10.983
 191 O   11.845  37.250  10.983
 192 O   30.593  37.250  31.454
 193 O   33.063  10.237  26.405
 194 O    9.375  32.201  26.405
 195 O   33.063  32.201  16.032
 196 O    9.375  10.237  16.032
 197 O   10.237  26.405  33.063
 198 O   32.201  26.405   9.375
 199 O   32.201  16.032  33.063
 200 O   10.237  16.032   9.375
 201 O   26.405  33.063  10.237
 202 O   26.405   9.375  32.201
 203 O   16.032  33.063  32.201
 204 O   16.032   9.375  10.237
 205 O   28.153  15.006   8.746
 206 O   14.284  27.431   8.746
 207 O   14.284  15.006  33.690
 208 O   28.153  27.431  33.690
 209 O    8.746  28.153  15.006
 210 O    8.746  14.284  27.431
 211 O   33.690  14.284  15.006
 212 O   33.690  28.153  27.431
 213 O   15.006   8.746  28.153
 214 O   27.431   8.746  14.284
 215 O   15.006  33.690  14.284
 216 O   27.431  33.690  28.153
 217 O   36.224   6.933  29.965
 218 O    6.213  35.502  29.965
 219 O   36.224  35.502  12.472
 220 O    6.213   6.933  12.472
 221 O    6.933  29.965  36.224
 222 O   35.502  29.965   6.213
 223 O   35.502  12.472  36.224
 224 O    6.933  12.472   6.213
 225 O   29.965  36.224   6.933
 226 O   29.965   6.213  35.502
 227 O   12.472  36.224  35.502
 228 O   12.472   6.213   6.933
 229 O   29.264   7.100   7.481
 230 O   13.173  35.338   7.481
 231 O   13.173   7.100  34.956
 232 O   29.264  35.338  34.956
 233 O    7.481  29.264   7.100
 234 O    7.481  13.173  35.338
 235 O   34.956  13.173   7.100
 236 O   34.956  29.264  35.338
 237 O    7.100   7.481  29.264
 238 O   35.338   7.481  13.173
 239 O    7.100  34.956  13.173
 240 O   35.338  34.956  29.264
 241 O   28.318   8.046  28.699
 242 O   14.118  34.391  28.699
 243 O   28.318  34.391  13.736
 244 O   14.118   8.046  13.736
 245 O    8.046  28.699  28.318
 246 O   34.391  28.699  14.118
 247 O   34.391  13.736  28.318
 248 O    8.046  13.736  14.118
 249 O   28.699  28.318   8.046
 250 O   28.699  14.118  34.391
 251 O   13.736  28.318  34.391
 252 O   13.736  14.118   8.046
 253 O    5.257  25.921  11.140
 254 O   11.140  37.178  16.516
 255 O   10.078  37.734  26.477
 256 O    4.702  26.477  32.358
 257 F   15.961  32.358  37.734
                               4273 S  
                                         1.143E+04 3.450E+00 0.000E+00 0.000E+00
                                         1.722E+03 6.368E+00 0.000E+00 0.000E+00
                                         3.957E+02 1.048E+01 0.000E+00 0.000E+00
                                         1.151E+02 1.422E+01 0.000E+00 0.000E+00
                                         3.360E+01 1.425E+01 0.000E+00 0.000E+00
                                         4.919E+00 1.715E+00 2.540E+01 0.000E+00
                        4274-  4277 SP 
                                         5.544E+01 4.034E+00 1.860E+01 0.000E+00
                                         1.263E+01 1.069E+01 1.960E+01 0.000E+00
                                         3.718E+00-1.568E-02 1.468E+01 0.000E+00
                        4278-  4281 SP 
                                         1.165E+00 1.944E+00 4.198E+00 0.000E+00
                        4282-  4285 SP 
                                         3.219E-01 7.407E-01 8.405E-01 0.000E+00
                        4286-  4290 D  
                                         1.750E+00 0.000E+00 0.000E+00 1.066E+01
 258 F   25.921  31.298  37.178
 259 F   26.477  10.078  37.734
 260 F   16.516  11.140  37.178
 261 F   16.516  31.298   5.257
 262 F   15.961  10.078   4.702
 263 F   25.921  11.140   5.257
 264 F   26.477  32.358   4.702
 265 C   34.068  30.563   4.299
 266 C   34.068  11.873  38.138
 267 C    8.368  30.563  38.138
 268 C    8.368  11.873   4.299
 269 C   23.060   8.959  14.209
 270 C   19.377  33.478  14.209
 271 C   19.377   8.959  28.229
 272 C   23.060  33.478  28.229
 273 C   14.209  23.060   8.959
 274 C   14.209  19.377  33.478
 275 C   28.229  19.377   8.959
 276 C   28.229  23.060  33.478
 277 C    8.959  14.209  23.060
 278 C   33.478  14.209  19.377
 279 C    8.959  28.229  19.377
 280 C   33.478  28.229  23.060
 281 C   30.177   1.842  35.427
 282 C   12.261  40.595  35.427
 283 C   30.177  40.595   7.011
 284 C   12.261   1.842   7.011
 285 C    1.842  35.427  30.177
 286 C   40.595  35.427  12.261
 287 C   40.595   7.011  30.177
 288 C    1.842   7.011  12.261
 289 C   12.506   5.216  33.682
 290 C   29.931   5.216   8.755
 291 C   12.506  37.222   8.755
 292 C   29.931  37.222  33.682
 293 C   33.724  12.465  26.433
 294 C    8.712  29.973  26.433
 295 C   33.724  29.973  16.002
 296 C    8.712  12.465  16.002
 297 C   12.465  26.433  33.724
 298 C   29.973  26.433   8.712
 299 C   29.973  16.002  33.724
 300 C   12.465  16.002   8.712
 301 C   26.433  33.724  12.465
 302 C   26.433   8.712  29.973
 303 C   16.002  33.724  29.973
 304 C   16.002   8.712  12.465
 305 C   22.886   8.700  16.703
 306 C   19.551  33.737  16.703
 307 C   19.551   8.700  25.734
 308 C   22.886  33.737  25.734
 309 C   16.703  22.886   8.700
 310 C   16.703  19.551  33.737
 311 C   25.734  19.551   8.700
 312 C   25.734  22.886  33.737
 313 C    8.700  16.703  22.886
 314 C   33.737  16.703  19.551
 315 C    8.700  25.734  19.551
 316 C   33.737  25.734  22.886
 317 C   29.918   1.669  37.921
 318 C   12.519  40.769  37.921
 319 C   29.918  40.769   4.515
 320 C   12.519   1.669   4.515
 321 C    1.669  37.921  29.918
 322 C   40.769  37.921  12.519
 323 C   40.769   4.515  29.918
 324 C    1.669   4.515  12.519
 325 C   37.921  29.918   1.669
 326 C   37.921  12.519  40.769
 327 C    4.515  29.918  40.769
 328 C    4.515  12.519   1.669
 329 C   37.709  12.769   2.929
 330 C    4.728  29.667   2.929
 331 C    4.728  12.769  39.509
 332 C   37.709  29.667  39.509
 333 C    2.929  37.709  12.769
 334 C    2.929   4.728  29.667
 335 C   39.509   4.728  12.769
 336 C   39.509  37.709  29.667
 337 C   12.769   2.929  37.709
 338 C   29.667   2.929   4.728
 339 C   12.769  39.509   4.728
 340 C   29.667  39.509  37.709
 341 C   33.989  16.492  24.147
 342 C    8.449  25.946  24.147
 343 C   33.989  25.946  18.291
 344 C    8.449  16.492  18.291
 345 C   16.492  24.147  33.989
 346 C   25.946  24.147   8.449
 347 C   25.946  18.291  33.989
 348 C   16.492  18.291   8.449
 349 C   24.147  33.989  16.492
 350 C   24.147   8.449  25.946
 351 C   18.291  33.989  25.946
 352 C   18.291   8.449  16.492
 353 C   35.147  12.536   2.780
 354 C    7.291  29.901   2.780
 355 C    7.291  12.536  39.658
 356 C   35.147  29.901  39.658
 357 C    2.780  35.147  12.536
 358 C    2.780   7.291  29.901
 359 C   39.658   7.291  12.536
 360 C   39.658  35.147  29.901
 361 C   12.536   2.780  35.147
 362 C   29.901   2.780   7.291
 363 C   12.536  39.658   7.291
 364 C   29.901  39.658  35.147
 365 C   33.754  13.927  23.998
 366 C    8.683  28.508  23.998
 367 C   33.754  28.508  18.438
 368 C    8.683  13.927  18.438
 369 C   13.927  23.998  33.754
 370 C   28.508  23.998   8.683
 371 C   28.508  18.438  33.754
 372 C   13.927  18.438   8.683
 373 C   23.998  33.754  13.927
 374 C   23.998   8.683  28.508
 375 C   18.438  33.754  28.508
 376 C   18.438   8.683  13.927
 377 C   25.517   9.345  12.850
 378 C   16.919  33.093  12.850
 379 C   16.919   9.345  29.587
 380 C   25.517  33.093  29.587
 381 C   12.850  25.517   9.345
 382 C   12.850  16.919  33.093
 383 C   29.587  16.919   9.345
 384 C   29.587  25.517  33.093
 385 C    9.345  12.850  25.517
 386 C   33.093  12.850  16.919
 387 C    9.345  29.587  16.919
 388 C   33.093  29.587  25.517
 389 C   30.563   4.299  34.068
 390 C   11.873  38.138  34.068
 391 C   30.563  38.138   8.368
 392 C   11.873   4.299   8.368
 393 C    4.299  34.068  30.563
 394 C   38.138  34.068  11.873
 395 C   38.138   8.368  30.563
 396 C    4.299   8.368  11.873
 397 C   33.682  12.506   5.216
 398 C    8.755  29.931   5.216
 399 C    8.755  12.506  37.222
 400 C   33.682  29.931  37.222
 401 C    5.216  33.682  12.506
 402 C    5.216   8.755  29.931
 403 C   37.222   8.755  12.506
 404 C   37.222  33.682  29.931
 405 C   35.427  30.177   1.842
 406 C   35.427  12.261  40.595
 407 C    7.011  30.177  40.595
 408 C    7.011  12.261   1.842
 409 C   20.791   9.065  12.731
 410 C   21.647  33.373  12.731
 411 C   21.647   9.065  29.706
 412 C   20.791  33.373  29.706
 413 C   12.731  20.791   9.065
 414 C   12.731  21.647  33.373
 415 C   29.706  21.647   9.065
 416 C   29.706  20.791  33.373
 417 C    9.065  12.731  20.791
 418 C   33.373  12.731  21.647
 419 C    9.065  29.706  21.647
 420 C   33.373  29.706  20.791
 421 C   30.283  42.009  33.949
 422 C   12.155   0.429  33.949
 423 C   30.283   0.429   8.487
 424 C   12.155  42.009   8.487
 425 C   42.009  33.949  30.283
 426 C    0.429  33.949  12.155
 427 C    0.429   8.487  30.283
 428 C   42.009   8.487  12.155
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.9077758   5.8758188   5.8988950   5.8667301   5.9932540   5.9881228
   5.9945864   5.9891680   5.9943126   5.9780547   5.9964345   5.9746151
   5.9864464   5.9927451   5.9848014   5.9993902   5.9744064   5.9954335
   5.9740771   5.9976945   5.9844502   5.9993817   5.9847726   5.9889623
   5.9883602   5.9698461   5.9920397   5.9745936   0.9073057   0.8933963
   0.9048180   0.8935376   0.8755562   0.8632879   0.8799412   0.8594321
   0.8886840   0.9021315   0.8809232   0.9027661   0.8647327   0.8750479
   0.8570931   0.8822747   0.8826494   0.9051304   0.8912759   0.8947950
   0.8916837   0.8828370   0.8908356   0.8873689   0.8790604   0.8782731
   0.8743586   0.8872351   0.8892623   0.8771089   0.8952685   0.8844338
   0.8725625   0.8513600   0.8628917   0.8426904   0.8919867   0.8768690
   0.8957867   0.8771200   0.8448428   0.8615375   0.8491379   0.8679757
   0.8876301   0.8988565   0.8821951   0.8985022   0.8534343   0.8502823
   0.8561327   0.8496803   0.8885999   0.8766128   0.8988078   0.8795897
   0.8846236   0.8995962   0.8722883   0.8961013   0.8790475   0.8889706
   0.8818347   0.8920859   0.8744608   0.8803411   0.8882810   0.8971523
   0.8489048   0.8365341   0.8506513   0.8354318  24.8896304  24.8266482
  24.8979799  24.8913013  24.9467014  24.9263879  24.8834152  24.9298863
  24.9314195  24.7098675  24.9407856  24.9395186  24.9166039  24.9592769
  24.9190277  24.8855176  24.9525086  24.8658812  24.8817166  24.7317352
  24.8842145  24.8828060  24.8656139  24.8893983   7.1847386   7.1528223
   7.1844712   7.1513840   7.1610441   7.0996895   7.1555870   7.1048221
   7.1511318   7.1844933   7.1536313   7.1804599   7.0942322   7.1661486
   7.1014837   7.1609768   7.1549125   7.1745874   7.1513425   7.1860348
   7.1523027   7.1361200   7.1502868   7.1313346   8.6683839   8.6320537
   8.5952785   8.6192612   8.6582733   8.6316141   8.6471786   8.6712148
   8.3864632   8.4185575   8.3979810   8.4024445   8.4260567   8.4529177
   8.4394803   8.4573179   8.4396535   8.4626794   8.4243156   8.4546390
   8.4561265   8.4355301   8.4603881   8.4434215   8.4216100   8.4552392
   8.4582306   8.4702137   8.4020828   8.4026105   8.3981938   8.3851342
   8.4104481   8.4446623   8.4100456   8.4160361   8.4296677   8.4653780
   8.4514760   8.4700715   8.4560710   8.4877605   8.4444793   8.4775483
   8.4700868   8.4426577   8.4708168   8.4535469   8.4460718   8.4944319
   8.4906050   8.4898530   8.4132451   8.4149162   8.4146613   8.4059614
   8.4557209   8.4913783   8.4757760   8.4721060   8.4807241   8.5025599
   8.4789595   8.5206062   8.5104906   8.5273901   8.4903209   8.5270766
   8.5154747   8.4897134   8.5186793   8.4894637   8.4890680   8.5341914
   8.5403129   8.5478280   8.4693307   8.4703374   8.4804286   8.4676875
   8.4452001   8.4626368   8.4486764   8.4483792   8.4635078   8.4912928
   8.4906719   8.5000269   8.4889194   8.5051628   8.4692248   8.5017526
   8.4897652   8.4671154   8.4970383   8.4783344   8.4716385   8.5035777
   8.5013148   8.5079148   8.4495538   8.4542228   8.4624217   8.4434451
   8.2704524   8.1148747   8.1503664   8.2021586   9.4325315   9.4647987
   9.4647433   9.3823277   9.3493581   9.4211169   9.4057094   9.4590345
   5.4707694   5.4637413   5.4687431   5.4473761   6.2518496   6.2489469
   6.2504120   6.2486592   6.2413931   6.2467018   6.2474094   6.2433577
   6.2462931   6.2440321   6.2461262   6.2372501   6.2427743   6.2397124
   6.2408879   6.2408502   6.2472165   6.2352907   6.2374037   6.2395423
   5.4606487   5.4453885   5.4624509   5.4560319   5.4602463   5.4615150
   5.4580900   5.4360487   5.4577268   5.4629242   5.4601198   5.4580506
   5.4633406   5.4641835   5.4688713   5.4584264   5.8871080   5.8827640
   5.8882497   5.8840530   5.8696551   5.8540081   5.8741920   5.8491656
   5.8729490   5.8949755   5.8668057   5.8926699   5.8533338   5.8720100
   5.8478177   5.8782035   5.8715540   5.8931388   5.8851208   5.8899251
   5.8886226   5.8655077   5.8808674   5.8613415   5.9028316   5.9155670
   5.8952615   5.9221943   5.9133714   5.9125325   5.9215369   5.9149533
   5.9146965   5.8931920   5.8996885   5.8832806   5.9197466   5.9054099
   5.9208431   5.9064390   5.8837592   5.9013859   5.8895898   5.9137974
   5.9150363   5.9208640   5.9160957   5.9176206   6.2571364   6.2545078
   6.2580678   6.2530335   6.2533823   6.2493945   6.2469868   6.2436739
   6.2495365   6.2509401   6.2501070   6.2489398   6.2433465   6.2506286
   6.2424447   6.2514323   6.2521321   6.2440459   6.2492226   6.2497464
   6.2568986   6.2548118   6.2566094   6.2565530   5.4525908   5.4570345
   5.4630649   5.4689525   5.4699583   5.4549973   5.4611157   5.4555625
   5.4452891   5.4359881   5.4556400   5.4572305   5.4540556   5.4654579
   5.4513612   5.4588532   5.4587836   5.4550846   5.4548022   5.4403843
   5.4490772   5.4644381   5.4529774   5.4686355   5.4622482   5.4512572
   5.4406666   5.4544296   6.2456997   6.2452486   6.2528657   6.2504825
   5.9098034   5.8979105   5.9155664   5.9038334   5.9226311   5.8895918
   5.9153678   5.8812019   5.9060031   5.9253352   5.8962602   5.9247879
   5.8799767   5.9172049   5.8841909   5.9173042   5.8990394   5.9138660
   5.9160987   5.9308038
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0422991  -0.1178741  -0.0424409  -0.1114367   0.0006092  -0.0255818
   0.0001889  -0.0249985   0.0053188  -0.0416418  -0.0014749  -0.0635621
  -0.0062890  -0.0017402  -0.0433608  -0.0054340  -0.0578235  -0.0137138
  -0.0442217  -0.0127812  -0.0373156  -0.0060884  -0.0105885  -0.0023598
  -0.0296069  -0.0608841  -0.0266156  -0.0508861  -0.0009034  -0.0005954
  -0.0004945  -0.0007943  -0.0006119   0.0012112  -0.0005947   0.0008797
   0.0012839   0.0005116   0.0016586   0.0002296   0.0006119   0.0008089
   0.0018367   0.0001649   0.0009413  -0.0000799   0.0011325   0.0002919
  -0.0007062   0.0019389  -0.0000977   0.0007742   0.0010201  -0.0002196
   0.0011721  -0.0002851  -0.0000546   0.0011434  -0.0005350   0.0009900
   0.0001272   0.0009639   0.0007419   0.0004659  -0.0001293   0.0005140
  -0.0001114   0.0005850   0.0002808  -0.0001586   0.0008722   0.0003686
  -0.0007094  -0.0005067  -0.0003266  -0.0003989  -0.0002754   0.0019206
  -0.0002102   0.0015398  -0.0009821   0.0047831  -0.0006220   0.0055038
   0.0028323  -0.0000113   0.0036235   0.0003948   0.0046816   0.0012337
   0.0046348   0.0004581   0.0037685   0.0004727   0.0030272   0.0000424
   0.0020745   0.0062501   0.0017954   0.0057351   1.3966142   3.3487891
   1.4482387   1.2713454   0.8376355   1.6362648   1.4135994   1.7205371
   1.7227883   4.2102544   1.1662233   1.8373888   1.5720722   0.8006713
   1.6156938   1.3829653   0.8531735   3.7653889   3.7311319   4.1513878
   1.2676429   1.2803521  -1.4108366   1.3307491   0.0216759  -0.1135481
   0.0227925  -0.1114792   0.0317945  -0.2824406   0.0341425  -0.2615565
  -0.1476440  -0.0180819  -0.1123711  -0.0149966  -0.2822406   0.0275299
  -0.2907723   0.0266362  -0.1219541  -0.0252181  -0.1534379  -0.0275638
  -0.1150857  -0.2014395  -0.1180000  -0.2095801   0.1766723  -0.3543345
  -0.4551554  -0.4187863  -0.2601499   0.2892905  -0.2963296   0.1075703
  -0.0167508   0.0306149  -0.0200137  -0.0164681  -0.0152527  -0.0279223
  -0.0408294  -0.0130958  -0.0332049   0.0750956  -0.0425322  -0.0184085
  -0.0241193  -0.0187106  -0.0238895  -0.0360580  -0.0160417   0.0164354
   0.0119851   0.0542537  -0.0292032  -0.0288574   0.0328882  -0.0127286
  -0.0159486   0.0304706  -0.0265442  -0.0295769  -0.0053025  -0.0328653
  -0.0276826  -0.0156982  -0.0636826   0.0871602  -0.0382013  -0.0249980
  -0.0371499  -0.0032355  -0.0348122  -0.0238755  -0.0213395   0.0170117
   0.0118857   0.0842152  -0.0160497  -0.0155966   0.0395687  -0.0157570
  -0.0673329  -0.0275777  -0.0462659  -0.0179554  -0.0193564  -0.0653529
  -0.0940081  -0.0355875  -0.0810670   0.1394093  -0.0249648  -0.0362246
  -0.0511378  -0.0069471  -0.0579934  -0.0710196  -0.0151561  -0.0137038
  -0.0014229   0.0840298  -0.0327583  -0.0391537   0.0767454  -0.0343962
   0.0060164  -0.0141324  -0.0520088  -0.0253160  -0.0218774  -0.0391095
  -0.0209356  -0.0238252  -0.0271705   0.0845473  -0.0353741  -0.0232584
  -0.0421462  -0.0192047  -0.0327697  -0.0429554  -0.0058052   0.0108752
   0.0065907   0.0663817  -0.0145163  -0.0082514   0.0287062  -0.0235422
   1.4080213   1.6542455   1.6175709   1.5302635   0.2396783  -0.1717811
  -0.1746926  -0.3595404  -0.4291374  -0.2303377  -0.2787393  -0.1781294
   0.0050030   0.0017187  -0.0033753  -0.0039920  -0.0000663  -0.0008748
  -0.0149843  -0.0038221  -0.0123663   0.0157447  -0.0168762   0.0163703
   0.0093961  -0.0014887   0.0045116  -0.0014851   0.0117934   0.0121253
   0.0164447  -0.0096808   0.0092569  -0.0022700   0.0139073  -0.0002997
   0.0092877  -0.0085604   0.0059425   0.0012010   0.0012662  -0.0045626
   0.0000859  -0.0029381  -0.0009884  -0.0008951  -0.0016376  -0.0030324
   0.0002140   0.0007460  -0.0007926  -0.0000217   0.0067408  -0.0170218
   0.0074649  -0.0167970   0.0125910  -0.0548692   0.0089519  -0.0463300
  -0.0310289  -0.0031473  -0.0205885  -0.0027078  -0.0493212  -0.0176452
  -0.0479049   0.0008511  -0.0240178  -0.0030313  -0.0297941  -0.0028383
  -0.0165979  -0.0444417  -0.0203245  -0.0461988  -0.0468846  -0.0173714
  -0.0488456  -0.0177443  -0.0030640  -0.0319766  -0.0003213  -0.0205493
   0.0034014  -0.0501684  -0.0082836  -0.0412082   0.0001821  -0.0178628
  -0.0018318  -0.0289593  -0.0460179   0.0043622  -0.0472819  -0.0026989
  -0.0121241   0.0070200  -0.0154889   0.0062368   0.0190475   0.0043094
   0.0211747  -0.0015187  -0.0048026   0.0123702   0.0023688   0.0132860
  -0.0183076   0.0311008  -0.0078973   0.0184176  -0.0031716   0.0095575
  -0.0009945   0.0193436   0.0295908  -0.0074461   0.0250024  -0.0009268
  -0.0034843  -0.0131973   0.0073343  -0.0121260  -0.0048149  -0.0014207
   0.0066329  -0.0004109   0.0074364   0.0023719   0.0076941  -0.0044003
   0.0089397   0.0054181   0.0029910   0.0090584   0.0018406  -0.0057924
   0.0009822   0.0037424  -0.0013090   0.0045661   0.0021885   0.0041091
  -0.0021810   0.0024500   0.0033715   0.0024987   0.0002778   0.0013775
  -0.0015899   0.0059405  -0.0032643   0.0170198   0.0056550   0.0234696
   0.0109614  -0.0349474   0.0112040  -0.0365091   0.0162260  -0.0930213
   0.0095456  -0.1112471  -0.0491339  -0.0020910  -0.0629042  -0.0062383
  -0.0968082  -0.0253652  -0.0945930  -0.0135127  -0.0649183  -0.0070256
  -0.0537670  -0.0015635
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE       14.25 TCPU        8.94
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    203.76 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       23.76 TCPU       18.35
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       26.06 TCPU       20.63
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980274324   1455.9980040403
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE       30.94 TCPU       25.40
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   0 ETOT(AU) -4.791870137442E+04 DETOT -4.79E+04 tst  0.00E+00 PX  1.00E+00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE       31.73 TCPU       26.18
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE       37.43 TCPU       31.72
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE       37.45 TCPU       31.74
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE       37.59 TCPU       31.88
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE       38.53 TCPU       32.80
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE       38.53 TCPU       32.80
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8712369   5.9391575   5.8625649   5.9251570   5.9971578   5.9471932
   6.0001918   5.9455896   5.9365188   5.9742284   5.9359827   5.9712835
   6.0129343   5.9389835   6.0254499   5.9278636   6.0498479   5.9350867
   6.0416493   5.9428805   6.0224830   6.0061053   6.0148330   5.9940952
   5.9474211   6.0385464   5.9510455   6.0397249   0.9083731   0.8873610
   0.9055256   0.8879519   0.8716973   0.8626808   0.8747830   0.8595706
   0.8930684   0.8914844   0.8845051   0.8927360   0.8718754   0.8703575
   0.8637659   0.8763799   0.8872793   0.9059822   0.8964997   0.8955483
   0.8867742   0.8882329   0.8847323   0.8942781   0.8838956   0.8750313
   0.8783303   0.8830449   0.8900348   0.8804691   0.8957746   0.8875911
   0.8687346   0.8555204   0.8601400   0.8472964   0.8856582   0.8796134
   0.8895205   0.8803410   0.8452308   0.8595146   0.8486310   0.8645482
   0.8836167   0.8997738   0.8777863   0.8988913   0.8536922   0.8490155
   0.8561836   0.8480569   0.8879343   0.8764056   0.8982228   0.8798032
   0.8852158   0.8990340   0.8736062   0.8958295   0.8794110   0.8880631
   0.8826125   0.8914394   0.8759795   0.8806535   0.8890621   0.8968335
   0.8476026   0.8377208   0.8494442   0.8363868  24.7598786  24.7073222
  24.7764903  24.7591037  24.8542128  24.8918492  24.7336151  24.8085853
  24.9110279  24.5538852  24.8524254  24.8212135  24.7948673  24.8098748
  24.7884809  24.7415731  24.8072920  23.9418639  24.7807747  24.4025541
  24.7496880  24.7529076  24.7206460  24.7560578   7.2041278   7.0239580
   7.2018772   7.0216850   6.9941688   7.0896451   6.9912021   7.0943233
   7.2658780   6.9018752   7.2652200   6.9087858   7.3526413   6.9906068
   7.3625263   6.9840447   7.2699091   7.1996289   7.2707212   7.2098109
   7.0278036   7.3225759   7.0264316   7.3176638   8.7462371   8.9224897
   8.7543269   8.6884228   8.7256731   8.7118669   8.7077059   8.7416935
   8.4018403   8.4400082   8.4173335   8.4149577   8.4414192   8.4715462
   8.4557552   8.4727918   8.4629830   8.4789091   8.4520632   8.4630865
   8.4757088   8.4476524   8.4801908   8.4595634   8.4394500   8.4702564
   8.4800354   8.4858979   8.4098068   8.4244054   8.4144650   8.4040059
   8.4281985   8.4684324   8.4300665   8.4318619   8.4509901   8.4867751
   8.4676609   8.4887784   8.4887754   8.5081973   8.4662210   8.4948125
   8.4886699   8.4605437   8.4779081   8.4688589   8.4627843   8.5068253
   8.5129871   8.5081635   8.4283772   8.4320413   8.4338948   8.4231328
   8.4808597   8.5282464   8.5031805   8.4971193   8.5133966   8.5452048
   8.5053516   8.5441204   8.5462062   8.5560118   8.5299163   8.5536562
   8.5412996   8.5124945   8.5391703   8.5152663   8.5166236   8.5525362
   8.5723710   8.5721435   8.4925540   8.4943811   8.5099312   8.4923890
   8.4673526   8.4956704   8.4810675   8.4707757   8.4942283   8.5207916
   8.5143626   8.5245018   8.5163852   8.5318964   8.5046991   8.5240628
   8.5148606   8.4922792   8.5216417   8.5022750   8.4935352   8.5170509
   8.5316575   8.5320473   8.4681405   8.4777880   8.4874438   8.4656575
   8.4349639   8.6821757   8.1619985   8.2172676   9.4473790   9.4896050
   9.4810358   9.5156865   9.3647536   9.4336354   9.4160334   9.4925383
   5.4723742   5.4729155   5.4741635   5.4551870   6.2544622   6.2463032
   6.2524869   6.2437411   6.2371156   6.2473232   6.2414725   6.2455600
   6.2521026   6.2434009   6.2562828   6.2309239   6.2524527   6.2337076
   6.2500579   6.2368605   6.2548333   6.2393085   6.2430888   6.2419708
   5.4685926   5.4539098   5.4708985   5.4634174   5.4682423   5.4687417
   5.4609207   5.4433318   5.4651793   5.4680520   5.4677031   5.4647151
   5.4698781   5.4720046   5.4754083   5.4659941   5.8906230   5.8615474
   5.8912724   5.8626569   5.8444856   5.8521620   5.8428690   5.8482164
   5.8880908   5.8632750   5.8855107   5.8588851   5.8892799   5.8485696
   5.8827277   5.8491690   5.8906673   5.8956746   5.9015533   5.8919205
   5.8666747   5.8986814   5.8596875   5.8942944   5.9366345   5.8977199
   5.9255688   5.9030843   5.9159003   5.9271499   5.9229566   5.9317940
   5.8822407   5.9241105   5.8747358   5.9131142   5.9011819   5.9215772
   5.9008762   5.9202378   5.8835769   5.8767957   5.8882759   5.8826311
   5.8968375   5.9236403   5.8956523   5.9201181   6.2684212   6.2530295
   6.2668178   6.2496645   6.2561791   6.2536670   6.2492607   6.2503818
   6.2476185   6.2577816   6.2493943   6.2567535   6.2436221   6.2578608
   6.2395210   6.2559478   6.2543301   6.2413553   6.2511955   6.2471301
   6.2542837   6.2574241   6.2537172   6.2589503   5.4598209   5.4645743
   5.4707921   5.4736187   5.4754336   5.4620429   5.4667177   5.4624356
   5.4548253   5.4422879   5.4651124   5.4613906   5.4624661   5.4704510
   5.4601606   5.4642674   5.4657036   5.4585044   5.4631411   5.4468594
   5.4571295   5.4721285   5.4615828   5.4749378   5.4705932   5.4600766
   5.4485941   5.4626145   6.2437785   6.2581395   6.2496730   6.2625176
   5.9154186   5.8609921   5.9197633   5.8633670   5.8753066   5.8866395
   5.8647016   5.8806417   5.9270968   5.8931744   5.9316537   5.8831474
   5.9337715   5.8666331   5.9359834   5.8721925   5.9344895   5.9195789
   5.9398726   5.9325756
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0824834  -0.0564932  -0.0830818  -0.0547784  -0.0039168  -0.0693241
  -0.0044530  -0.0723110  -0.0808508  -0.0460959  -0.0858900  -0.0663512
   0.0196215  -0.0565255   0.0008754  -0.0762206   0.0168783  -0.0912436
   0.0242357  -0.0842256   0.0047557   0.0016458   0.0191026   0.0023815
  -0.0729674   0.0102172  -0.0707171   0.0148468  -0.0015572  -0.0055950
  -0.0010991  -0.0049359  -0.0075460   0.0009891  -0.0079568   0.0006303
   0.0052191  -0.0102025   0.0042892  -0.0093179   0.0081798  -0.0061752
   0.0083115  -0.0072502   0.0046816   0.0010455   0.0052261   0.0012898
  -0.0042715   0.0070761  -0.0040711   0.0068466   0.0048620  -0.0028027
   0.0048908  -0.0027542  -0.0001419   0.0034388   0.0000567   0.0030483
  -0.0041118   0.0055508  -0.0033794   0.0046761  -0.0061733   0.0027377
  -0.0063036   0.0028135   0.0000613  -0.0039698   0.0007283  -0.0039787
  -0.0032719  -0.0009055  -0.0026765  -0.0007980  -0.0001668   0.0017684
  -0.0000137   0.0014871  -0.0015342   0.0047627  -0.0011750   0.0055152
   0.0029590  -0.0003366   0.0038329   0.0000319   0.0052755   0.0008639
   0.0051772   0.0000336   0.0039136   0.0005390   0.0031351   0.0000979
   0.0020889   0.0068413   0.0017265   0.0063357   1.5282314   3.4861304
   1.5762641   1.3994941   0.9772430   1.8558126   1.5212774   1.8436339
   1.9507534   4.3656089   1.2820175   1.9565800   1.7053001   0.9483001
   1.7446303   1.5100751   0.9952152   4.7268211   3.8696419   4.4822323
   1.3992365   1.4107329  -1.2554169   1.4623163   0.0013692  -0.2564765
   0.0024342  -0.2539604  -0.2277343  -0.2908344  -0.2258925  -0.2722881
  -0.0262222  -0.3011232   0.0006337  -0.2895595  -0.0218178  -0.2183086
  -0.0297965  -0.2230397  -0.0029652  -0.0021927  -0.0240352  -0.0041259
  -0.2515887  -0.0114510  -0.2535469  -0.0173813   0.0941916  -0.2124612
  -0.4266338  -0.4818799  -0.3330192   0.2070046  -0.3525412   0.0393788
  -0.0325098   0.0098637  -0.0319001  -0.0342738  -0.0334105  -0.0410297
  -0.0588703  -0.0271374  -0.0387107   0.0552479  -0.0480200  -0.0400594
  -0.0355157  -0.0387449  -0.0336551  -0.0531467  -0.0287931   0.0151621
   0.0062310   0.0389341  -0.0409734  -0.0363904   0.0111040  -0.0212314
  -0.0296505   0.0157457  -0.0377988  -0.0462270  -0.0232540  -0.0457739
  -0.0470538  -0.0309903  -0.0627021   0.0683890  -0.0563582  -0.0389242
  -0.0540957  -0.0183674  -0.0432274  -0.0408421  -0.0376735   0.0136648
   0.0028166   0.0637375  -0.0327144  -0.0315166   0.0167759  -0.0316485
  -0.0902797  -0.0407286  -0.0648593  -0.0404049  -0.0416243  -0.0712682
  -0.1200574  -0.0623501  -0.0951660   0.1115001  -0.0552248  -0.0590863
  -0.0766353  -0.0319276  -0.0784672  -0.0950285  -0.0387509  -0.0052514
  -0.0168010   0.0611222  -0.0560477  -0.0619052   0.0489286  -0.0574340
  -0.0160130  -0.0272958  -0.0636354  -0.0475276  -0.0447738  -0.0553424
  -0.0455693  -0.0455212  -0.0464363   0.0574416  -0.0562423  -0.0464553
  -0.0645533  -0.0415507  -0.0545412  -0.0671721  -0.0285157   0.0108422
  -0.0078054   0.0431561  -0.0306133  -0.0296250   0.0027140  -0.0438469
   1.2494706   1.0871158   1.6064766   1.5160099   0.2237243  -0.1725160
  -0.1842680  -0.2428193  -0.4360379  -0.2434343  -0.2965691  -0.1701661
   0.0020005  -0.0020614  -0.0106378  -0.0086821  -0.0019639  -0.0067940
  -0.0167037  -0.0109596  -0.0234068   0.0133082  -0.0289254   0.0143720
   0.0120437  -0.0072852   0.0094533  -0.0109207   0.0180946   0.0004514
   0.0213789  -0.0187808   0.0114952  -0.0019000   0.0146482  -0.0020088
   0.0024716  -0.0167002  -0.0003611  -0.0055597  -0.0061887  -0.0114773
  -0.0020432  -0.0096943  -0.0080612  -0.0052089  -0.0084287  -0.0104089
  -0.0070412  -0.0064684  -0.0081524  -0.0075519   0.0033723  -0.0401890
   0.0043085  -0.0399729  -0.0292053  -0.0563783  -0.0363158  -0.0493025
  -0.0138476  -0.0352033  -0.0032524  -0.0345494  -0.0128377  -0.0496510
  -0.0146929  -0.0391723  -0.0052975   0.0000255  -0.0128201  -0.0003190
  -0.0384018  -0.0115578  -0.0432453  -0.0136030  -0.0149428  -0.0371516
  -0.0178493  -0.0375443   0.0001707  -0.0159425   0.0008812  -0.0052075
  -0.0337385  -0.0195675  -0.0386189  -0.0127342  -0.0188560  -0.0023352
  -0.0215933  -0.0149366  -0.0480660  -0.0292945  -0.0491383  -0.0398963
  -0.0339377   0.0043620  -0.0371753   0.0038749   0.0259580   0.0003043
   0.0270148  -0.0062165  -0.0058103   0.0118121   0.0004755   0.0146022
  -0.0220906   0.0339281  -0.0131728   0.0223126  -0.0061301   0.0117219
  -0.0068522   0.0178042   0.0269954  -0.0149385   0.0243590  -0.0105198
  -0.0080236  -0.0145770   0.0011200  -0.0138377  -0.0119928  -0.0093652
   0.0008442  -0.0075754   0.0002153  -0.0041233  -0.0010222  -0.0109655
   0.0038470  -0.0040225  -0.0010699   0.0001284  -0.0031285  -0.0139007
  -0.0036764  -0.0046658  -0.0064696   0.0020490  -0.0033618  -0.0024521
  -0.0094329  -0.0041579  -0.0033032  -0.0046115  -0.0064671  -0.0056646
  -0.0100795  -0.0013535  -0.0086731   0.0265418  -0.0014584   0.0305002
   0.0058251  -0.0767462   0.0059344  -0.0799116  -0.0565835  -0.0975902
  -0.0614875  -0.1148774  -0.0268342  -0.0355143  -0.0277347  -0.0482276
  -0.0448904  -0.0876018  -0.0457000  -0.0735618  -0.0304343  -0.0026778
  -0.0290466  -0.0000047
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE       38.60 TCPU       32.85
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       48.08 TCPU       42.24
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       50.36 TCPU       44.51
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980366711   1455.9979969169
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE       55.14 TCPU       49.26
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   1 ETOT(AU) -4.791799153058E+04 DETOT  7.10E-01 tst  0.00E+00 PX  2.43E-01
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE       56.30 TCPU       50.41
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE       62.11 TCPU       56.13
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE       62.12 TCPU       56.14
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE       62.27 TCPU       56.28
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE       63.20 TCPU       57.21
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE       63.20 TCPU       57.21
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8657606   5.9371828   5.8626131   5.9280080   5.9974025   5.9517490
   6.0003220   5.9525604   5.9442783   5.9754857   5.9439474   5.9735406
   6.0103572   5.9468574   6.0218395   5.9353272   6.0389550   5.9433952
   6.0319356   5.9502718   6.0166331   6.0051416   6.0112960   5.9922682
   5.9528198   6.0292674   5.9544979   6.0314250   0.9090258   0.8819176
   0.9047820   0.8877125   0.8702509   0.8618858   0.8706026   0.8594177
   0.8941702   0.8907768   0.8867176   0.8884646   0.8745343   0.8691639
   0.8679888   0.8734779   0.8886650   0.9059176   0.8985845   0.8952805
   0.8869546   0.8906866   0.8825745   0.8982637   0.8888389   0.8736385
   0.8807555   0.8803607   0.8874386   0.8827392   0.8968098   0.8891609
   0.8651651   0.8584388   0.8584284   0.8526656   0.8819224   0.8813214
   0.8879609   0.8828888   0.8460282   0.8554336   0.8467928   0.8614889
   0.8825045   0.9008980   0.8730210   0.8975635   0.8538508   0.8475171
   0.8556384   0.8462503   0.8847032   0.8755989   0.8963415   0.8795981
   0.8855583   0.8956516   0.8725175   0.8914536   0.8830006   0.8848218
   0.8862825   0.8863417   0.8786403   0.8829160   0.8909542   0.8982641
   0.8454337   0.8406991   0.8483061   0.8393888  24.8382193  24.7802303
  24.8526999  24.8380396  24.9259139  24.9480234  24.8147839  24.8783167
  24.9629901  24.6397117  24.9266107  24.8885356  24.8674486  24.8988709
  24.8470612  24.8150518  24.8951839  24.1314518  24.8464228  24.5186588
  24.8311939  24.8316322  24.8073079  24.8356492   7.1997223   7.0428763
   7.2018108   7.0302169   7.0108576   7.0934116   7.0095131   7.0928318
   7.2558721   6.9309443   7.2532141   6.9441010   7.3295993   7.0092599
   7.3340376   7.0062261   7.2584599   7.1940372   7.2578893   7.2088509
   7.0397188   7.3065342   7.0433235   7.2974827   8.6993474   8.8549831
   8.7059987   8.6487214   8.6852673   8.6649103   8.6674611   8.6935688
   8.3933156   8.4363623   8.4088201   8.4039186   8.4288676   8.4622280
   8.4487503   8.4653736   8.4556968   8.4640805   8.4374656   8.4520006
   8.4692105   8.4343217   8.4718430   8.4461566   8.4328517   8.4702990
   8.4718920   8.4771698   8.3895169   8.4163294   8.4046500   8.3961023
   8.4180154   8.4599212   8.4239532   8.4204402   8.4469578   8.4784099
   8.4579318   8.4817651   8.4774956   8.4991859   8.4492158   8.4865504
   8.4769248   8.4491931   8.4576588   8.4558803   8.4508320   8.5010887
   8.5043632   8.4939118   8.4159537   8.4211335   8.4234289   8.4150115
   8.4641193   8.5153582   8.4892228   8.4818985   8.5010902   8.5301487
   8.4946886   8.5293647   8.5315111   8.5379681   8.5076796   8.5400929
   8.5257880   8.4950349   8.5143816   8.4968594   8.5006472   8.5409579
   8.5570783   8.5537331   8.4766357   8.4780451   8.4948081   8.4777014
   8.4511334   8.4855579   8.4667868   8.4579491   8.4794618   8.5059185
   8.4997991   8.5095896   8.5034223   8.5144740   8.4824713   8.5085586
   8.5019421   8.4752235   8.5061738   8.4843701   8.4796736   8.5087201
   8.5172379   8.5174323   8.4459922   8.4622087   8.4739283   8.4509416
   8.4254142   8.6476060   8.1445525   8.2061735   9.4405078   9.4804416
   9.4735522   9.5070222   9.3676872   9.4248218   9.4075008   9.4738702
   5.4608062   5.4703209   5.4692439   5.4516883   6.2530479   6.2445832
   6.2518046   6.2425643   6.2366069   6.2466689   6.2404931   6.2456774
   6.2504842   6.2416849   6.2552191   6.2291387   6.2510520   6.2342627
   6.2485319   6.2371308   6.2527240   6.2380014   6.2427362   6.2400004
   5.4642244   5.4501239   5.4698749   5.4612120   5.4622646   5.4666253
   5.4481659   5.4393926   5.4614568   5.4581765   5.4645750   5.4565167
   5.4670906   5.4694018   5.4703287   5.4627629   5.8931724   5.8580719
   5.8920441   5.8639002   5.8441980   5.8523138   5.8396611   5.8503663
   5.8901227   5.8629172   5.8898957   5.8541602   5.8887543   5.8479200
   5.8849965   5.8477208   5.8905556   5.8955199   5.9024880   5.8898847
   5.8633074   5.8980367   5.8576847   5.8964771   5.9392953   5.8962508
   5.9255182   5.8965713   5.9120213   5.9285982   5.9216487   5.9324070
   5.8790929   5.9235894   5.8750706   5.9181311   5.8959520   5.9252092
   5.8978942   5.9250133   5.8860351   5.8744990   5.8874262   5.8808603
   5.9004381   5.9273800   5.8914405   5.9187962   6.2685568   6.2523905
   6.2664467   6.2492363   6.2541715   6.2530098   6.2483070   6.2500535
   6.2468728   6.2569291   6.2490246   6.2563100   6.2407650   6.2573797
   6.2362786   6.2551797   6.2539138   6.2401168   6.2505817   6.2457223
   6.2523321   6.2563367   6.2527354   6.2576443   5.4575866   5.4637693
   5.4697560   5.4696204   5.4716356   5.4593589   5.4609803   5.4608853
   5.4535363   5.4362316   5.4683483   5.4557364   5.4590980   5.4665354
   5.4584634   5.4593208   5.4634463   5.4485592   5.4601566   5.4410237
   5.4549428   5.4680451   5.4605758   5.4685574   5.4713091   5.4586495
   5.4428148   5.4602081   6.2437857   6.2571557   6.2490636   6.2616272
   5.9179179   5.8633555   5.9201923   5.8623128   5.8700186   5.8840540
   5.8666644   5.8838103   5.9278789   5.8840282   5.9323774   5.8753390
   5.9353795   5.8632222   5.9392511   5.8690254   5.9378073   5.9237008
   5.9402145   5.9310203
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0837951  -0.0540557  -0.0847289  -0.0524272  -0.0038994  -0.0696225
  -0.0044252  -0.0729565  -0.0818449  -0.0467148  -0.0850252  -0.0661703
   0.0189211  -0.0557849   0.0007016  -0.0758107   0.0163445  -0.0918537
   0.0237701  -0.0842945   0.0044971   0.0015177   0.0183923   0.0021325
  -0.0731053   0.0101267  -0.0717092   0.0146624  -0.0015169  -0.0050933
  -0.0010638  -0.0044702  -0.0067064   0.0010083  -0.0070837   0.0006481
   0.0050230  -0.0089087   0.0041201  -0.0081373   0.0079805  -0.0054186
   0.0081879  -0.0063869   0.0045261   0.0009843   0.0050509   0.0012263
  -0.0038017   0.0068231  -0.0035757   0.0066873   0.0046772  -0.0025067
   0.0046730  -0.0024409  -0.0002067   0.0032937   0.0000343   0.0029093
  -0.0035377   0.0053951  -0.0029072   0.0045514  -0.0055001   0.0026085
  -0.0057091   0.0027204   0.0000768  -0.0034803   0.0007560  -0.0034423
  -0.0029737  -0.0008733  -0.0023304  -0.0007612  -0.0001595   0.0020601
   0.0000021   0.0017747  -0.0009441   0.0047901  -0.0005937   0.0055479
   0.0027694  -0.0000810   0.0036297   0.0003390   0.0048848   0.0013440
   0.0048096   0.0005634   0.0036334   0.0005295   0.0029187   0.0000790
   0.0023550   0.0063526   0.0020078   0.0058860   1.4537310   3.4084627
   1.5015385   1.3253634   0.8951439   1.7879590   1.4507287   1.7770946
   1.8827816   4.2825603   1.1886037   1.8906211   1.6373366   0.8643674
   1.6694507   1.4393884   0.9115748   4.6237609   3.8040568   4.3853665
   1.3265176   1.3365120  -1.3384188   1.3881014   0.0012537  -0.2544837
   0.0023233  -0.2534617  -0.2269925  -0.2899405  -0.2255174  -0.2726731
  -0.0255845  -0.3008407   0.0008021  -0.2868847  -0.0217164  -0.2171281
  -0.0296552  -0.2216189  -0.0027763  -0.0020586  -0.0234382  -0.0039164
  -0.2509008  -0.0114322  -0.2517871  -0.0172495   0.1366670  -0.1691646
  -0.3918071  -0.4451503  -0.2952405   0.2517617  -0.2975876   0.0891778
  -0.0237522   0.0178668  -0.0228970  -0.0257451  -0.0243414  -0.0321166
  -0.0494228  -0.0187859  -0.0303906   0.0645782  -0.0387099  -0.0320309
  -0.0271920  -0.0297662  -0.0258390  -0.0441365  -0.0198356   0.0285029
   0.0144919   0.0499979  -0.0312054  -0.0279749   0.0205802  -0.0125529
  -0.0205556   0.0247645  -0.0286928  -0.0368976  -0.0135408  -0.0361975
  -0.0376606  -0.0217363  -0.0527287   0.0802079  -0.0458445  -0.0304031
  -0.0442037  -0.0087777  -0.0324871  -0.0311611  -0.0281633   0.0285131
   0.0116776   0.0763809  -0.0235289  -0.0220747   0.0271856  -0.0221667
  -0.0748943  -0.0262647  -0.0506419  -0.0260176  -0.0271404  -0.0561775
  -0.1040096  -0.0471915  -0.0794251   0.1292189  -0.0400536  -0.0443038
  -0.0621897  -0.0173063  -0.0642021  -0.0801312  -0.0236805   0.0178264
  -0.0024262   0.0811067  -0.0430087  -0.0482699   0.0656264  -0.0428249
  -0.0023396  -0.0137423  -0.0494850  -0.0345714  -0.0300409  -0.0413639
  -0.0314701  -0.0314415  -0.0325206   0.0740717  -0.0417655  -0.0332624
  -0.0501539  -0.0271674  -0.0407833  -0.0523669  -0.0145753   0.0318172
   0.0058754   0.0610406  -0.0152954  -0.0156197   0.0178505  -0.0293956
   1.2593256   1.1056094   1.6215476   1.5265936   0.2303190  -0.1665964
  -0.1779160  -0.2359525  -0.4247771  -0.2378018  -0.2914448  -0.1671501
   0.0051890   0.0010628  -0.0071794  -0.0050746  -0.0013699  -0.0055564
  -0.0159810  -0.0101361  -0.0220850   0.0138633  -0.0268543   0.0148447
   0.0120404  -0.0063822   0.0092824  -0.0100781   0.0174306   0.0014481
   0.0205337  -0.0174716   0.0113369  -0.0014176   0.0144207  -0.0014454
   0.0061371  -0.0123153   0.0034235  -0.0019309  -0.0023811  -0.0078053
   0.0017412  -0.0055007  -0.0042563  -0.0014181  -0.0048009  -0.0059606
  -0.0033678  -0.0027633  -0.0041927  -0.0037936   0.0035056  -0.0400992
   0.0044602  -0.0402713  -0.0296838  -0.0559606  -0.0367559  -0.0494083
  -0.0131029  -0.0361823  -0.0027307  -0.0347253  -0.0117906  -0.0500507
  -0.0137079  -0.0398144  -0.0047589   0.0003316  -0.0121627   0.0000132
  -0.0388434  -0.0106765  -0.0434377  -0.0127464  -0.0142502  -0.0374727
  -0.0170447  -0.0376927   0.0005225  -0.0152806   0.0011532  -0.0047435
  -0.0343923  -0.0187359  -0.0392059  -0.0120998  -0.0198180  -0.0019700
  -0.0224877  -0.0143160  -0.0480024  -0.0303464  -0.0489620  -0.0406308
  -0.0346106   0.0044937  -0.0374287   0.0040267   0.0250904   0.0013642
   0.0263729  -0.0050455  -0.0053677   0.0117488   0.0009350   0.0143279
  -0.0203179   0.0335091  -0.0116232   0.0214877  -0.0050290   0.0115025
  -0.0057040   0.0178686   0.0273010  -0.0128846   0.0249866  -0.0087660
  -0.0071709  -0.0140120   0.0024336  -0.0132819  -0.0084955  -0.0059615
   0.0040672  -0.0043503   0.0035293  -0.0007156   0.0028316  -0.0075423
   0.0072536  -0.0000484   0.0021765   0.0035786   0.0003545  -0.0105609
  -0.0002054  -0.0010648  -0.0032243   0.0054151   0.0000226   0.0015885
  -0.0058011  -0.0004331   0.0002682  -0.0009397  -0.0028629  -0.0019741
  -0.0058921   0.0023262  -0.0077408   0.0257109  -0.0004329   0.0298811
   0.0060552  -0.0782386   0.0061752  -0.0814630  -0.0595319  -0.0973359
  -0.0635982  -0.1144532  -0.0255699  -0.0371977  -0.0261595  -0.0501574
  -0.0426825  -0.0901633  -0.0435192  -0.0758810  -0.0288051  -0.0020355
  -0.0277551   0.0005381
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE       63.27 TCPU       57.26
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       72.76 TCPU       66.66
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       75.04 TCPU       68.93
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980368025   1455.9980005775
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE       79.82 TCPU       73.68
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   2 ETOT(AU) -4.791827636295E+04 DETOT -2.85E-01 tst  4.06E-03 PX  4.47E-02
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE       80.97 TCPU       74.82
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE       86.57 TCPU       80.33
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE       86.58 TCPU       80.33
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE       86.72 TCPU       80.48
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE       87.65 TCPU       81.40
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE       87.65 TCPU       81.40
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8589225   5.9357768   5.8625195   5.9326096   5.9974079   5.9575744
   6.0005636   5.9609481   5.9539683   5.9770014   5.9540784   5.9762585
   6.0068952   5.9570380   6.0170871   5.9448765   6.0249119   5.9539156
   6.0191644   5.9597995   6.0088427   6.0035544   6.0067074   5.9898303
   5.9593195   6.0171194   5.9590261   6.0205810   0.9100714   0.8749506
   0.9039524   0.8873573   0.8683098   0.8608987   0.8650291   0.8593763
   0.8959263   0.8895698   0.8899998   0.8826115   0.8783194   0.8674512
   0.8740508   0.8695104   0.8907527   0.9058674   0.9014642   0.8949463
   0.8866235   0.8941839   0.8796144   0.9038470   0.8955431   0.8716711
   0.8841229   0.8765482   0.8842052   0.8859621   0.8980458   0.8912828
   0.8603938   0.8623354   0.8562144   0.8600687   0.8769118   0.8838389
   0.8854440   0.8864982   0.8472227   0.8501566   0.8444827   0.8574495
   0.8812505   0.9026414   0.8668088   0.8958673   0.8541600   0.8457443
   0.8550037   0.8438846   0.8802975   0.8745131   0.8938133   0.8795784
   0.8861926   0.8909939   0.8714692   0.8855837   0.8876982   0.8806683
   0.8911777   0.8799216   0.8821763   0.8858188   0.8933865   0.8998148
   0.8424651   0.8444294   0.8468924   0.8433697  24.8677156  24.8045258
  24.8801857  24.8683839  24.9403402  24.9581615  24.8528094  24.9054941
  24.9685685  24.6749993  24.9454852  24.9140707  24.8968778  24.9336406
  24.8595402  24.8432286  24.9286076  24.3287369  24.8700358  24.5969218
  24.8653982  24.8614525  24.8397573  24.8660044   7.1943460   7.0687181
   7.2011994   7.0440727   7.0349382   7.0983183   7.0357449   7.0915150
   7.2413477   6.9726535   7.2362520   6.9931387   7.2956304   7.0360709
   7.2936150   7.0371234   7.2419985   7.1868278   7.2396366   7.2068606
   7.0572666   7.2825539   7.0663254   7.2687345   8.6791407   8.8068900
   8.6769743   8.6325739   8.6690781   8.6485032   8.6492698   8.6714555
   8.3909067   8.4394558   8.4063805   8.3981994   8.4213650   8.4584111
   8.4482536   8.4637157   8.4540146   8.4548769   8.4279832   8.4455994
   8.4684035   8.4265454   8.4683291   8.4378968   8.4326124   8.4737311
   8.4689059   8.4739435   8.3723484   8.4139395   8.4013041   8.3940070
   8.4137628   8.4578323   8.4245845   8.4147265   8.4502977   8.4762431
   8.4540518   8.4811954   8.4718002   8.4971506   8.4373927   8.4840013
   8.4710173   8.4442398   8.4413242   8.4486720   8.4448277   8.4991137
   8.5016471   8.4854661   8.4089888   8.4163876   8.4198174   8.4134881
   8.4571944   8.5125119   8.4848264   8.4765094   8.4991022   8.5246831
   8.4953730   8.5243688   8.5269173   8.5316926   8.4937459   8.5366030
   8.5200398   8.4873417   8.4970909   8.4879841   8.4948705   8.5358081
   8.5510482   8.5453905   8.4693435   8.4707913   8.4912788   8.4726414
   8.4436130   8.4854129   8.4616691   8.4544707   8.4743548   8.5003447
   8.4944496   8.5037313   8.5002526   8.5075887   8.4685458   8.5017700
   8.4991730   8.4677636   8.4998385   8.4759076   8.4754123   8.5077713
   8.5116060   8.5131862   8.4319657   8.4560118   8.4711746   8.4457107
   8.4239257   8.6074644   8.1321124   8.2029725   9.4385470   9.4745261
   9.4700484   9.5012348   9.3781424   9.4191709   9.4020941   9.4541059
   5.4501998   5.4701759   5.4659949   5.4510235   6.2516564   6.2422235
   6.2509940   6.2413075   6.2356634   6.2456279   6.2394819   6.2461777
   6.2481301   6.2398392   6.2535960   6.2268144   6.2491686   6.2353131
   6.2470774   6.2379789   6.2502775   6.2373685   6.2424633   6.2379767
   5.4615349   5.4494403   5.4711916   5.4620593   5.4576247   5.4671745
   5.4364544   5.4382096   5.4600147   5.4501778   5.4636559   5.4497350
   5.4660530   5.4691176   5.4669438   5.4617470   5.8965001   5.8536522
   5.8931383   5.8658853   5.8443719   5.8526663   5.8358713   5.8533906
   5.8926224   5.8631031   5.8953921   5.8486357   5.8879623   5.8477302
   5.8879943   5.8464221   5.8904855   5.8955464   5.9038309   5.8874325
   5.8597724   5.8973809   5.8556145   5.8995569   5.9431982   5.8944522
   5.9255447   5.8884298   5.9065663   5.9305827   5.9200927   5.9334243
   5.8752419   5.9228648   5.8758065   5.9249566   5.8893666   5.9300384
   5.8945260   5.9314473   5.8894954   5.8717960   5.8863470   5.8787225
   5.9052737   5.9323479   5.8860218   5.9171976   6.2688030   6.2513742
   6.2656193   6.2486620   6.2511879   6.2520956   6.2475563   6.2500002
   6.2458030   6.2559750   6.2484731   6.2559897   6.2370669   6.2571324
   6.2332162   6.2548267   6.2536987   6.2395740   6.2497279   6.2444048
   6.2506515   6.2552845   6.2519528   6.2565087   5.4575802   5.4654883
   5.4709907   5.4670097   5.4694182   5.4586504   5.4567328   5.4618314
   5.4546949   5.4317639   5.4747199   5.4510344   5.4582628   5.4640887
   5.4595648   5.4557564   5.4635627   5.4410274   5.4595787   5.4371973
   5.4558461   5.4661259   5.4626522   5.4633696   5.4749085   5.4597882
   5.4393002   5.4607021   6.2447060   6.2555613   6.2485431   6.2607567
   5.9214019   5.8661870   5.9208431   5.8607036   5.8626806   5.8809481
   5.8694367   5.8884036   5.9295661   5.8715379   5.9338041   5.8648094
   5.9384814   5.8587227   5.9446632   5.8647356   5.9427974   5.9295219
   5.9411868   5.9293076
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0860566  -0.0509744  -0.0876810  -0.0494543  -0.0037456  -0.0698786
  -0.0042581  -0.0737459  -0.0833759  -0.0475549  -0.0833549  -0.0657373
   0.0178758  -0.0550245   0.0004396  -0.0752837   0.0152386  -0.0926900
   0.0227025  -0.0843054   0.0040884   0.0015032   0.0173294   0.0018832
  -0.0730554   0.0098159  -0.0731231   0.0141957  -0.0014569  -0.0044119
  -0.0010058  -0.0038227  -0.0055723   0.0010533  -0.0058886   0.0006863
   0.0047399  -0.0071776   0.0038653  -0.0065413   0.0076650  -0.0043844
   0.0079913  -0.0052062   0.0042794   0.0009161   0.0047925   0.0011450
  -0.0031349   0.0064473  -0.0029009   0.0064410   0.0044294  -0.0021210
   0.0043758  -0.0020349  -0.0002905   0.0030965  -0.0000008   0.0027213
  -0.0027958   0.0051852  -0.0022931   0.0043889  -0.0046210   0.0024255
  -0.0048952   0.0025920   0.0000885  -0.0028314   0.0007955  -0.0027439
  -0.0025834  -0.0008381  -0.0018775  -0.0007202  -0.0001354   0.0024099
   0.0000326   0.0021313  -0.0002438   0.0048107   0.0000809   0.0055735
   0.0025427   0.0002259   0.0033958   0.0007136   0.0044036   0.0018949
   0.0043572   0.0012007   0.0032954   0.0005201   0.0026624   0.0000553
   0.0026889   0.0057874   0.0023432   0.0053692   1.4277887   3.3768365
   1.4731776   1.2995421   0.8668656   1.7622589   1.4249330   1.7532482
   1.8563141   4.2499799   1.1427044   1.8658532   1.6130428   0.8342242
   1.6351061   1.4133941   0.8818387   4.5316771   3.7800618   4.3295274
   1.3038036   1.3110042  -1.3674268   1.3633179   0.0010243  -0.2517668
   0.0021028  -0.2526586  -0.2258761  -0.2886149  -0.2252690  -0.2732661
  -0.0243971  -0.2997053   0.0012909  -0.2827730  -0.0208577  -0.2154761
  -0.0287010  -0.2197322  -0.0022360  -0.0018321  -0.0222848  -0.0035630
  -0.2500017  -0.0109414  -0.2492706  -0.0165855   0.1518071  -0.1534038
  -0.3814425  -0.4326035  -0.2819399   0.2659910  -0.2541419   0.1154021
  -0.0209051   0.0195899  -0.0197174  -0.0231649  -0.0214455  -0.0286723
  -0.0455976  -0.0157697  -0.0272564   0.0669446  -0.0352390  -0.0295539
  -0.0244575  -0.0269958  -0.0237249  -0.0408988  -0.0169361   0.0402557
   0.0175949   0.0557658  -0.0263845  -0.0252956   0.0234280  -0.0094832
  -0.0175952   0.0271691  -0.0256138  -0.0337343  -0.0103288  -0.0325201
  -0.0347494  -0.0185470  -0.0483137   0.0857813  -0.0413868  -0.0277737
  -0.0402795  -0.0056466  -0.0270891  -0.0277697  -0.0250502   0.0411513
   0.0146830   0.0827821  -0.0205348  -0.0188830   0.0305645  -0.0189549
  -0.0688591  -0.0216712  -0.0458311  -0.0212391  -0.0226253  -0.0505257
  -0.0974918  -0.0416907  -0.0730328   0.1353164  -0.0347057  -0.0391819
  -0.0578990  -0.0128599  -0.0600801  -0.0754125  -0.0187790   0.0371540
   0.0024403   0.0917796  -0.0399075  -0.0444788   0.0709582  -0.0380560
   0.0018669  -0.0097155  -0.0445542  -0.0311430  -0.0249968  -0.0366828
  -0.0275288  -0.0267823  -0.0279309   0.0800498  -0.0369082  -0.0293607
  -0.0452078  -0.0225689  -0.0366653  -0.0474343  -0.0104060   0.0477810
   0.0102080   0.0693569  -0.0087933  -0.0110731   0.0226717  -0.0243402
   1.2606002   1.1206910   1.6312389   1.5293935   0.2322645  -0.1648956
  -0.1754611  -0.2315589  -0.4134462  -0.2361878  -0.2904962  -0.1696881
   0.0066683   0.0022945  -0.0056038  -0.0033320  -0.0007562  -0.0039973
  -0.0152119  -0.0091802  -0.0205675   0.0143892  -0.0242370   0.0153543
   0.0118176  -0.0056558   0.0088304  -0.0091643   0.0162733   0.0025875
   0.0191288  -0.0160014   0.0108712  -0.0007508   0.0139265  -0.0009812
   0.0077042  -0.0103210   0.0051802  -0.0004050  -0.0006357  -0.0062378
   0.0035277  -0.0034190  -0.0025104   0.0003912  -0.0032593  -0.0037611
  -0.0016890  -0.0010284  -0.0023337  -0.0020287   0.0034723  -0.0399691
   0.0044533  -0.0407017  -0.0301514  -0.0555470  -0.0372125  -0.0497452
  -0.0123862  -0.0374288  -0.0023292  -0.0347610  -0.0107828  -0.0504421
  -0.0127673  -0.0406215  -0.0042976   0.0005153  -0.0115806   0.0002526
  -0.0395489  -0.0099107  -0.0437518  -0.0119828  -0.0135016  -0.0379370
  -0.0161442  -0.0379902   0.0009385  -0.0145264   0.0013850  -0.0042995
  -0.0352550  -0.0176689  -0.0399896  -0.0113662  -0.0211528  -0.0016324
  -0.0237279  -0.0136098  -0.0480326  -0.0318609  -0.0488339  -0.0415926
  -0.0357253   0.0044967  -0.0378470   0.0040515   0.0235765   0.0026520
   0.0252206  -0.0035226  -0.0050194   0.0113170   0.0012172   0.0136649
  -0.0180837   0.0325217  -0.0096692   0.0200917  -0.0038408   0.0109568
  -0.0043118   0.0176084   0.0275374  -0.0099413   0.0257377  -0.0067070
  -0.0061709  -0.0134484   0.0039429  -0.0127784  -0.0068557  -0.0044599
   0.0055536  -0.0028428   0.0049761   0.0007638   0.0048390  -0.0059946
   0.0086448   0.0018089   0.0035233   0.0052711   0.0018397  -0.0089630
   0.0012160   0.0006403  -0.0018309   0.0069876   0.0015337   0.0035537
  -0.0042235   0.0012095   0.0017672   0.0007923  -0.0013289  -0.0003185
  -0.0038571   0.0039789  -0.0064683   0.0244014   0.0006188   0.0288998
   0.0060458  -0.0808614   0.0061581  -0.0841796  -0.0643608  -0.0975350
  -0.0670145  -0.1143988  -0.0241949  -0.0402345  -0.0243478  -0.0534518
  -0.0400633  -0.0943927  -0.0409293  -0.0797549  -0.0269057  -0.0014692
  -0.0263538   0.0009172
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE       87.72 TCPU       81.45
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE       97.21 TCPU       90.85
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE       99.49 TCPU       93.13
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980369245   1455.9980024811
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      104.27 TCPU       97.88
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   3 ETOT(AU) -4.791846166998E+04 DETOT -1.85E-01 tst  2.71E-03 PX  4.29E-02
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      105.42 TCPU       99.01
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      110.57 TCPU      104.08
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      110.58 TCPU      104.09
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      110.72 TCPU      104.23
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      111.65 TCPU      105.16
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      111.65 TCPU      105.16
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8530663   5.9351013   5.8621630   5.9372104   5.9971824   5.9630554
   6.0008812   5.9682933   5.9627121   5.9783168   5.9635890   5.9786283
   6.0034867   5.9663409   6.0125315   5.9539012   6.0117559   5.9635808
   6.0069517   5.9687079   6.0015104   6.0018541   6.0024251   5.9876714
   5.9652002   6.0057380   5.9633707   6.0103793   0.9112547   0.8686333
   0.9032907   0.8871359   0.8665766   0.8600051   0.8598450   0.8595548
   0.8977700   0.8883615   0.8933334   0.8770585   0.8819140   0.8658613
   0.8801708   0.8657480   0.8929285   0.9058884   0.9042028   0.8946583
   0.8858016   0.8975537   0.8767994   0.9093191   0.9020320   0.8696335
   0.8873684   0.8726149   0.8812414   0.8892480   0.8990513   0.8932774
   0.8557848   0.8659219   0.8541892   0.8674357   0.8721447   0.8864450
   0.8826368   0.8901632   0.8485443   0.8453995   0.8423723   0.8536470
   0.8804061   0.9045986   0.8609921   0.8942788   0.8545707   0.8441533
   0.8544444   0.8415423   0.8757044   0.8733932   0.8911825   0.8797919
   0.8870770   0.8861879   0.8709074   0.8797822   0.8922718   0.8766998
   0.8960679   0.8739417   0.8856274   0.8883895   0.8956644   0.9008782
   0.8395296   0.8479426   0.8454922   0.8473050  24.8807673  24.8137340
  24.8901506  24.8817743  24.9395160  24.9556476  24.8734082  24.9177956
  24.9625346  24.6922425  24.9485093  24.9254560  24.9109762  24.9493072
  24.8608247  24.8556915  24.9429971  24.5084079  24.8798520  24.6530598
  24.8831938  24.8744371  24.8536867  24.8794141   7.1899411   7.0927997
   7.2000414   7.0593246   7.0588208   7.1026795   7.0614227   7.0909490
   7.2267582   7.0142177   7.2197668   7.0398544   7.2614885   7.0624230
   7.2543606   7.0665276   7.2257191   7.1805499   7.2218605   7.2042685
   7.0749593   7.2580084   7.0877047   7.2407217   8.6695311   8.7702191
   8.6565085   8.6248968   8.6616926   8.6423443   8.6382644   8.6607142
   8.3902932   8.4428836   8.4056227   8.3946382   8.4159255   8.4564972
   8.4493795   8.4637324   8.4539292   8.4490798   8.4217826   8.4414080
   8.4685830   8.4218576   8.4656806   8.4328103   8.4332816   8.4735815
   8.4674253   8.4716835   8.3594050   8.4129653   8.3999556   8.3934055
   8.4115107   8.4573093   8.4263760   8.4112789   8.4537290   8.4755919
   8.4516227   8.4818846   8.4685350   8.4965918   8.4292556   8.4828718
   8.4676722   8.4419198   8.4296374   8.4443877   8.4412412   8.4960450
   8.5007545   8.4798479   8.4044137   8.4140114   8.4181458   8.4134979
   8.4541272   8.5119669   8.4831148   8.4744829   8.4991050   8.5221417
   8.4983573   8.5220909   8.5254734   8.5293018   8.4840534   8.5359381
   8.5173254   8.4834057   8.4846585   8.4831385   8.4924158   8.5296263
   8.5479844   8.5402703   8.4645884   8.4666882   8.4905849   8.4700993
   8.4389671   8.4868007   8.4590742   8.4533669   8.4718534   8.4978139
   8.4911828   8.5005854   8.4998936   8.5041939   8.4593820   8.4980385
   8.4992543   8.4640670   8.4964142   8.4712573   8.4734623   8.5059616
   8.5084207   8.5113981   8.4229317   8.4530613   8.4710826   8.4434110
   8.4237861   8.5659098   8.1225859   8.2024414   9.4386587   9.4703534
   9.4683764   9.4972886   9.3904968   9.4152216   9.3983182   9.4357827
   5.4427982   5.4710066   5.4638099   5.4522198   6.2506291   6.2401233
   6.2501254   6.2405783   6.2346945   6.2443706   6.2390295   6.2468358
   6.2453753   6.2387313   6.2514174   6.2252970   6.2469099   6.2368461
   6.2457505   6.2394505   6.2480120   6.2378674   6.2421377   6.2365969
   5.4593839   5.4500783   5.4725034   5.4641650   5.4538261   5.4684797
   5.4280838   5.4385706   5.4596111   5.4452246   5.4633670   5.4444775
   5.4650517   5.4695450   5.4643582   5.4615693   5.8993361   5.8498990
   5.8941997   5.8678092   5.8449980   5.8530536   5.8329697   5.8563583
   5.8946061   5.8637110   5.8999045   5.8442914   5.8867938   5.8481288
   5.8903018   5.8457680   5.8903661   5.8956688   5.9049085   5.8852547
   5.8568610   5.8966662   5.8542331   5.9021876   5.9465422   5.8929745
   5.9253099   5.8813723   5.9013041   5.9322395   5.9185144   5.9342443
   5.8721788   5.9215675   5.8768975   5.9308634   5.8839410   5.9342710
   5.8918692   5.9371866   5.8928237   5.8701120   5.8854889   5.8771337
   5.9097826   5.9368060   5.8814342   5.9158301   6.2686256   6.2503485
   6.2640300   6.2484457   6.2479496   6.2507071   6.2472743   6.2499984
   6.2448813   6.2547216   6.2479836   6.2554254   6.2340548   6.2568845
   6.2322001   6.2547163   6.2537451   6.2406107   6.2488063   6.2439232
   6.2500214   6.2544142   6.2518470   6.2559098   5.4581837   5.4673883
   5.4725494   5.4649595   5.4678172   5.4583558   5.4535167   5.4634493
   5.4560867   5.4284949   5.4803647   5.4470641   5.4585860   5.4623443
   5.4614154   5.4529536   5.4644415   5.4372861   5.4601369   5.4347988
   5.4580964   5.4652455   5.4655294   5.4591596   5.4782076   5.4613252
   5.4374106   5.4624475   6.2469019   6.2534752   6.2484298   6.2598308
   5.9246151   5.8684119   5.9213818   5.8588376   5.8554843   5.8780903
   5.8719649   5.8928146   5.9315947   5.8597559   5.9355829   5.8553842
   5.9414800   5.8547702   5.9498840   5.8610587   5.9474552   5.9343912
   5.9420755   5.9273799
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0885765  -0.0477039  -0.0911327  -0.0462935  -0.0035460  -0.0700966
  -0.0040458  -0.0745969  -0.0853263  -0.0485034  -0.0812617  -0.0651651
   0.0166989  -0.0547770   0.0001374  -0.0748828   0.0138041  -0.0936811
   0.0212327  -0.0843548   0.0036105   0.0015983   0.0161352   0.0016524
  -0.0728206   0.0093486  -0.0748058   0.0135297  -0.0013863  -0.0037291
  -0.0009373  -0.0031688  -0.0044545   0.0011034  -0.0046987   0.0007295
   0.0044078  -0.0055283   0.0035657  -0.0050124   0.0072307  -0.0033611
   0.0076903  -0.0040390   0.0039763   0.0008500   0.0044797   0.0010592
  -0.0024559   0.0059895  -0.0022305   0.0061101   0.0041526  -0.0017413
   0.0040476  -0.0016325  -0.0003561   0.0028785  -0.0000390   0.0025132
  -0.0020800   0.0049284  -0.0016907   0.0041869  -0.0037953   0.0022232
  -0.0040927   0.0024418   0.0001008  -0.0021852   0.0008375  -0.0020596
  -0.0021829  -0.0007962  -0.0014337  -0.0006731  -0.0001065   0.0027533
   0.0000662   0.0024833   0.0004385   0.0048308   0.0007281   0.0055980
   0.0023253   0.0005312   0.0031845   0.0010866   0.0039366   0.0024260
   0.0039191   0.0018357   0.0029689   0.0005132   0.0024157   0.0000333
   0.0030185   0.0052461   0.0026751   0.0048750   1.4165071   3.3591348
   1.4580433   1.2883257   0.8544642   1.7502701   1.4130162   1.7430364
   1.8435713   4.2343932   1.1108683   1.8541478   1.6026759   0.8207904
   1.6151433   1.4016012   0.8687842   4.4372342   3.7694298   4.2904017
   1.2965520   1.3002708  -1.3794547   1.3534151   0.0007472  -0.2490408
   0.0018377  -0.2515534  -0.2244274  -0.2871468  -0.2252572  -0.2739133
  -0.0229069  -0.2974532   0.0019719  -0.2781041  -0.0193676  -0.2137087
  -0.0270523  -0.2178974  -0.0014697  -0.0015549  -0.0208140  -0.0031218
  -0.2491186  -0.0100512  -0.2465760  -0.0154902   0.1578675  -0.1455559
  -0.3788563  -0.4278792  -0.2765165   0.2708768  -0.2126091   0.1324716
  -0.0197264   0.0194585  -0.0181733  -0.0222805  -0.0204122  -0.0269434
  -0.0433810  -0.0143636  -0.0257080   0.0669576  -0.0334212  -0.0287699
  -0.0234615  -0.0259557  -0.0234484  -0.0393610  -0.0157703   0.0522152
   0.0191432   0.0597290  -0.0226006  -0.0242625   0.0242889  -0.0080346
  -0.0164143   0.0276156  -0.0242980  -0.0323045  -0.0090086  -0.0307003
  -0.0338194  -0.0172568  -0.0455839   0.0895297  -0.0385935  -0.0270094
  -0.0381163  -0.0043881  -0.0232066  -0.0263800  -0.0237701   0.0531905
   0.0158865   0.0866652  -0.0192767  -0.0174922   0.0317984  -0.0175448
  -0.0653063  -0.0198208  -0.0436498  -0.0191654  -0.0209549  -0.0476678
  -0.0935469  -0.0389905  -0.0694385   0.1378688  -0.0319790  -0.0369055
  -0.0566436  -0.0112964  -0.0588400  -0.0736995  -0.0167023   0.0561775
   0.0044631   0.0995151  -0.0396861  -0.0435114   0.0729281  -0.0360450
   0.0034350  -0.0083071  -0.0420857  -0.0304451  -0.0226245  -0.0347411
  -0.0266360  -0.0248269  -0.0260700   0.0828577  -0.0346358  -0.0281806
  -0.0429765  -0.0206216  -0.0352904  -0.0453594  -0.0089350   0.0621763
   0.0118445   0.0746713  -0.0046160  -0.0091464   0.0245937  -0.0219004
   1.2594932   1.1342711   1.6386528   1.5297588   0.2324805  -0.1645842
  -0.1742219  -0.2275760  -0.4019435  -0.2358373  -0.2908526  -0.1738599
   0.0074394   0.0027761  -0.0047847  -0.0024334  -0.0002512  -0.0024342
  -0.0145431  -0.0082732  -0.0191355   0.0147824  -0.0214774   0.0157761
   0.0114372  -0.0050991   0.0081820  -0.0082438   0.0148558   0.0036647
   0.0174145  -0.0145337   0.0101882   0.0000329   0.0132638  -0.0006485
   0.0083928  -0.0093001   0.0060862   0.0002829   0.0002231  -0.0055008
   0.0044098  -0.0023043  -0.0016013   0.0013577  -0.0025605  -0.0025601
  -0.0008377  -0.0001258  -0.0013378  -0.0011152   0.0033916  -0.0397721
   0.0043991  -0.0410382  -0.0304135  -0.0551322  -0.0375594  -0.0501564
  -0.0117314  -0.0385414  -0.0020388  -0.0345803  -0.0099265  -0.0506972
  -0.0119638  -0.0413855  -0.0039251   0.0006436  -0.0110863   0.0004473
  -0.0402677  -0.0092896  -0.0440482  -0.0113305  -0.0127764  -0.0383575
  -0.0152556  -0.0383068   0.0014035  -0.0137875   0.0015824  -0.0039072
  -0.0360589  -0.0165498  -0.0407058  -0.0106482  -0.0224034  -0.0013555
  -0.0249355  -0.0129154  -0.0481053  -0.0334709  -0.0487571  -0.0424808
  -0.0369560   0.0044407  -0.0382922   0.0040199   0.0217371   0.0039005
   0.0237947  -0.0018777  -0.0048063   0.0106833   0.0013679   0.0127902
  -0.0157299   0.0312383  -0.0076326   0.0183941  -0.0026967   0.0101941
  -0.0028029   0.0171588   0.0276368  -0.0066711   0.0264420  -0.0047017
  -0.0051780  -0.0129586   0.0054156  -0.0123664  -0.0060148  -0.0037322
   0.0062901  -0.0020406   0.0056571   0.0014467   0.0060520  -0.0052087
   0.0091721   0.0027721   0.0041057   0.0062105   0.0025267  -0.0080847
   0.0018259   0.0015684  -0.0011613   0.0078424   0.0022655   0.0046011
  -0.0035072   0.0019926   0.0024066   0.0017105  -0.0006278   0.0004570
  -0.0027731   0.0047817  -0.0049979   0.0228429   0.0015328   0.0277197
   0.0059240  -0.0838577   0.0060245  -0.0872997  -0.0698551  -0.0979275
  -0.0706991  -0.1144608  -0.0228097  -0.0438340  -0.0224886  -0.0571570
  -0.0373303  -0.0991524  -0.0382126  -0.0841133  -0.0249471  -0.0008890
  -0.0249431   0.0012228
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      111.72 TCPU      105.21
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      121.21 TCPU      114.61
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      123.50 TCPU      116.89
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980370127   1455.9980035735
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      128.28 TCPU      121.64
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   4 ETOT(AU) -4.791855906421E+04 DETOT -9.74E-02 tst  1.87E-03 PX  3.40E-02
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      129.42 TCPU      122.77
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      134.58 TCPU      127.85
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      134.59 TCPU      127.85
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      134.74 TCPU      128.00
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      135.67 TCPU      128.92
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      135.67 TCPU      128.92
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8493505   5.9347826   5.8617943   5.9406879   5.9968358   5.9673482
   6.0012057   5.9736463   5.9692502   5.9792184   5.9711782   5.9803320
   6.0006756   5.9730551   6.0088423   5.9609992   6.0015534   5.9709718
   5.9972534   5.9756042   5.9958757   6.0004206   5.9991675   5.9862193
   5.9697632   5.9969496   5.9668057   6.0024401   0.9124035   0.8638203
   0.9028611   0.8871492   0.8653320   0.8593004   0.8558484   0.8599547
   0.8993357   0.8874053   0.8961278   0.8726658   0.8845763   0.8647042
   0.8853102   0.8627713   0.8948278   0.9059787   0.9063180   0.8944581
   0.8846774   0.9001565   0.8745720   0.9137683   0.9073444   0.8677802
   0.8899542   0.8691073   0.8788762   0.8921184   0.8996693   0.8948216
   0.8519497   0.8685682   0.8526351   0.8736953   0.8682914   0.8887285
   0.8799710   0.8933535   0.8498302   0.8419018   0.8407317   0.8506044
   0.8801402   0.9065135   0.8563627   0.8930092   0.8550266   0.8428763
   0.8540025   0.8394722   0.8714203   0.8723648   0.8887316   0.8801948
   0.8881365   0.8818108   0.8709169   0.8748047   0.8961741   0.8733872
   0.9003709   0.8691074   0.8885549   0.8901854   0.8974916   0.9012912
   0.8370459   0.8508600   0.8441994   0.8507141  24.8867214  24.8170838
  24.8918562  24.8874681  24.9359178  24.9507646  24.8840175  24.9234817
  24.9556296  24.7013456  24.9464983  24.9309807  24.9180359  24.9562421
  24.8618916  24.8617285  24.9487770  24.6442229  24.8842188  24.6892533
  24.8927632  24.8799297  24.8596115  24.8852408   7.1871667   7.1110773
   7.1985403   7.0732993   7.0785095   7.1057834   7.0821123   7.0911273
   7.2144768   7.0488161   7.2064815   7.0764026   7.2331197   7.0837375
   7.2230137   7.0894090   7.2123554   7.1762643   7.2075866   7.2015525
   7.0897205   7.2371337   7.1038956   7.2182521   8.6654428   8.7450667
   8.6425041   8.6211423   8.6583995   8.6403896   8.6322631   8.6568300
   8.3902723   8.4448394   8.4053234   8.3925407   8.4120865   8.4554941
   8.4506457   8.4641826   8.4542391   8.4462088   8.4184496   8.4389593
   8.4684311   8.4197104   8.4629233   8.4304300   8.4333829   8.4702239
   8.4664647   8.4694635   8.3519318   8.4122819   8.3994240   8.3931517
   8.4101949   8.4570600   8.4276492   8.4093098   8.4552028   8.4750926
   8.4496315   8.4823168   8.4668887   8.4959658   8.4246750   8.4819334
   8.4660112   8.4411414   8.4235090   8.4422148   8.4391910   8.4925530
   8.5005102   8.4765199   8.4016067   8.4129614   8.4171298   8.4136458
   8.4533144   8.5116605   8.4822415   8.4740051   8.4988053   8.5207201
   8.5008989   8.5206504   8.5251814   8.5285129   8.4780063   8.5360160
   8.5158303   8.4816535   8.4769932   8.4808855   8.4914363   8.5233808
   8.5462081   8.5368808   8.4610560   8.4642815   8.4903205   8.4683204
   8.4358815   8.4874807   8.4573668   8.4528048   8.4702478   8.4966025
   8.4883262   8.4985877   8.5003387   8.5024588   8.4543342   8.4958943
   8.5000432   8.4626350   8.4942797   8.4689140   8.4719793   8.5033566
   8.5061483   8.5101395   8.4185776   8.4517404   8.4714284   8.4424095
   8.4226337   8.5274868   8.1158743   8.2026260   9.4397096   9.4675278
   9.4677731   9.4947353   9.4019304   9.4125914   9.3957981   9.4210838
   5.4387915   5.4721133   5.4624083   5.4545155   6.2498994   6.2387871
   6.2492332   6.2405450   6.2341301   6.2430979   6.2393646   6.2473529
   6.2425013   6.2387789   6.2487902   6.2253571   6.2443648   6.2387663
   6.2443295   6.2414944   6.2460153   6.2392544   6.2416107   6.2360129
   5.4574494   5.4511648   5.4730611   5.4666357   5.4507270   5.4697822
   5.4232652   5.4397626   5.4597129   5.4431541   5.4631475   5.4407188
   5.4636419   5.4700630   5.4622963   5.4616863   5.9012337   5.8475428
   5.8951406   5.8692136   5.8458038   5.8534006   5.8315272   5.8588495
   5.8958196   5.8643934   5.9026650   5.8417617   5.8853337   5.8488729
   5.8913354   5.8457381   5.8902282   5.8958522   5.9054613   5.8836708
   5.8546547   5.8959228   5.8536792   5.9037763   5.9483550   5.8920653
   5.9246902   5.8765377   5.8972876   5.9331840   5.9169979   5.9345612
   5.8704559   5.9195539   5.8781898   5.9344797   5.8806967   5.9370796
   5.8902390   5.9411172   5.8954222   5.8700415   5.8850976   5.8764287
   5.9132529   5.9399921   5.8785998   5.9149778   6.2677625   6.2495991
   6.2617136   6.2489150   6.2450106   6.2488587   6.2474682   6.2498025
   6.2444964   6.2530883   6.2477997   6.2543198   6.2325760   6.2563593
   6.2337713   6.2545436   6.2539281   6.2431989   6.2478936   6.2445306
   6.2504545   6.2536506   6.2525211   6.2558301   5.4587681   5.4685493
   5.4737418   5.4632139   5.4665159   5.4579487   5.4511242   5.4650335
   5.4569535   5.4262545   5.4840446   5.4438138   5.4593542   5.4610777
   5.4631435   5.4507726   5.4653820   5.4368218   5.4611921   5.4334159
   5.4607363   5.4649086   5.4682198   5.4558520   5.4801128   5.4624744
   5.4366535   5.4646063   6.2502347   6.2510553   6.2488121   6.2586336
   5.9270170   5.8698993   5.9217494   5.8572009   5.8499226   5.8759508
   5.8740402   5.8963695   5.9335567   5.8510682   5.9374667   5.8493328
   5.9433167   5.8524372   5.9534649   5.8591789   5.9506913   5.9370296
   5.9424423   5.9252068
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0910302  -0.0444848  -0.0946571  -0.0431765  -0.0033473  -0.0702166
  -0.0038358  -0.0753982  -0.0874300  -0.0494773  -0.0789331  -0.0645245
   0.0155235  -0.0549764  -0.0001508  -0.0744769   0.0122785  -0.0946243
   0.0195935  -0.0843337   0.0031354   0.0017823   0.0149503   0.0014475
  -0.0723586   0.0088192  -0.0765684   0.0127757  -0.0013123  -0.0031186
  -0.0008679  -0.0025919  -0.0034864   0.0011457  -0.0036578   0.0007695
   0.0040493  -0.0041619   0.0032450  -0.0037398   0.0066898  -0.0024750
   0.0072719  -0.0030271   0.0036380   0.0007879   0.0041339   0.0009741
  -0.0018667   0.0054765  -0.0016481   0.0056987   0.0038506  -0.0014090
   0.0037025  -0.0012806  -0.0003905   0.0026502  -0.0000800   0.0022940
  -0.0014692   0.0046217  -0.0011670   0.0039367  -0.0031181   0.0020150
  -0.0034094   0.0022711   0.0001125  -0.0016136   0.0008747  -0.0014641
  -0.0018147  -0.0007523  -0.0010506  -0.0006251  -0.0000780   0.0030717
   0.0000975   0.0028091   0.0010628   0.0048510   0.0013067   0.0056216
   0.0021286   0.0008206   0.0029932   0.0014358   0.0035125   0.0029116
   0.0035214   0.0024224   0.0026730   0.0005007   0.0021920   0.0000122
   0.0033213   0.0047564   0.0029868   0.0044272   1.4105763   3.3470802
   1.4473555   1.2824349   0.8472735   1.7438094   1.4060420   1.7379899
   1.8366301   4.2258505   1.0852442   1.8474280   1.5975615   0.8138319
   1.6020413   1.3951547   0.8621126   4.3529186   3.7639676   4.2632141
   1.2947489   1.2949257  -1.3849183   1.3487477   0.0004625  -0.2467446
   0.0015659  -0.2502902  -0.2228810  -0.2857108  -0.2256570  -0.2745406
  -0.0213029  -0.2945423   0.0027189  -0.2737696  -0.0174846  -0.2122198
  -0.0249591  -0.2165580  -0.0006075  -0.0012633  -0.0192188  -0.0026410
  -0.2484812  -0.0089084  -0.2440981  -0.0141284   0.1604647  -0.1403627
  -0.3789756  -0.4261140  -0.2740597   0.2723962  -0.1755225   0.1438576
  -0.0191107   0.0187173  -0.0171899  -0.0219549  -0.0200851  -0.0259025
  -0.0417051  -0.0135416  -0.0247862   0.0660203  -0.0322136  -0.0285533
  -0.0231245  -0.0254470  -0.0239109  -0.0383847  -0.0152074   0.0631590
   0.0201014   0.0626006  -0.0192705  -0.0238107   0.0244359  -0.0072209
  -0.0158675   0.0274106  -0.0236329  -0.0314395  -0.0083510  -0.0296234
  -0.0335652  -0.0166923  -0.0435110   0.0925874  -0.0363916  -0.0269612
  -0.0365624  -0.0037892  -0.0201561  -0.0258102  -0.0231120   0.0633217
   0.0164443   0.0888552  -0.0185920  -0.0167285   0.0322229  -0.0167580
  -0.0625507  -0.0188288  -0.0423620  -0.0180067  -0.0202776  -0.0458511
  -0.0903925  -0.0372533  -0.0669372   0.1391299  -0.0300509  -0.0356171
  -0.0564358  -0.0107090  -0.0586217  -0.0730290  -0.0155436   0.0730530
   0.0054506   0.1055745  -0.0404470  -0.0434899   0.0736936  -0.0349519
   0.0041173  -0.0077120  -0.0403863  -0.0306891  -0.0211565  -0.0337964
  -0.0268331  -0.0237731  -0.0251769   0.0844608  -0.0331792  -0.0279371
  -0.0416743  -0.0195122  -0.0347956  -0.0442686  -0.0083452   0.0737490
   0.0125884   0.0784531  -0.0014213  -0.0080861   0.0255445  -0.0203946
   1.2582159   1.1460683   1.6442272   1.5295538   0.2319361  -0.1647835
  -0.1734258  -0.2236997  -0.3911322  -0.2359132  -0.2915896  -0.1781898
   0.0076916   0.0029259  -0.0043263  -0.0020150   0.0001516  -0.0009334
  -0.0139844  -0.0073965  -0.0177779   0.0150686  -0.0187253   0.0161210
   0.0109755  -0.0045811   0.0074457  -0.0072452   0.0133566   0.0047281
   0.0155837  -0.0130355   0.0094063   0.0008550   0.0125343  -0.0004228
   0.0086414  -0.0087494   0.0065492   0.0005962   0.0006402  -0.0051452
   0.0046810  -0.0017206  -0.0010951   0.0017658  -0.0022554  -0.0019188
  -0.0003815   0.0003645  -0.0007692  -0.0006252   0.0033003  -0.0395647
   0.0043304  -0.0412527  -0.0304954  -0.0547342  -0.0378516  -0.0505756
  -0.0111423  -0.0394312  -0.0018329  -0.0343027  -0.0092212  -0.0508523
  -0.0112947  -0.0421001  -0.0036260   0.0007258  -0.0106647   0.0006134
  -0.0409599  -0.0087933  -0.0443114  -0.0107731  -0.0120965  -0.0386791
  -0.0144151  -0.0386242   0.0019005  -0.0130958   0.0017566  -0.0035662
  -0.0367493  -0.0154528  -0.0412984  -0.0099778  -0.0234140  -0.0011329
  -0.0260168  -0.0122626  -0.0481871  -0.0350321  -0.0487229  -0.0432143
  -0.0381609   0.0043622  -0.0387194   0.0039689   0.0197875   0.0050716
   0.0222571  -0.0001874  -0.0046982   0.0099629   0.0014405   0.0118321
  -0.0133521   0.0298461  -0.0055863   0.0165888  -0.0015916   0.0093362
  -0.0012566   0.0166099   0.0276483  -0.0033984   0.0270667  -0.0028307
  -0.0041961  -0.0125404   0.0068138  -0.0120309  -0.0055707  -0.0033740
   0.0066308  -0.0015818   0.0059616   0.0017404   0.0068260  -0.0047874
   0.0092840   0.0033056   0.0043234   0.0067737   0.0028524  -0.0075669
   0.0020798   0.0021155  -0.0008236   0.0082512   0.0026334   0.0051556
  -0.0031967   0.0023542   0.0026405   0.0022252  -0.0003210   0.0008007
  -0.0021694   0.0051840  -0.0033842   0.0212113   0.0023491   0.0264742
   0.0057560  -0.0868409   0.0058418  -0.0904319  -0.0753706  -0.0984055
  -0.0742123  -0.1145501  -0.0214786  -0.0475144  -0.0206856  -0.0607572
  -0.0346644  -0.1038446  -0.0355501  -0.0884036  -0.0230472  -0.0002908
  -0.0235854   0.0014862
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      135.73 TCPU      128.96
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      145.22 TCPU      138.36
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      147.51 TCPU      140.63
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980371038   1455.9980042034
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      152.29 TCPU      145.38
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   5 ETOT(AU) -4.791860404324E+04 DETOT -4.50E-02 tst  4.69E-03 PX  2.29E-02
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      153.43 TCPU      146.52
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      158.56 TCPU      151.58
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      158.57 TCPU      151.58
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      158.72 TCPU      151.72
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      159.65 TCPU      152.65
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      159.65 TCPU      152.65
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8479487   5.9343854   5.8616499   5.9425650   5.9964759   5.9701920
   6.0014936   5.9769210   5.9733884   5.9796785   5.9764816   5.9813395
   5.9987158   5.9767966   6.0062614   5.9657230   5.9950174   5.9757753
   5.9908283   5.9801053   5.9923146   5.9994592   5.9971951   5.9855616
   5.9728726   5.9913016   5.9690849   5.9972901   0.9134202   0.8606042
   0.9026380   0.8873686   0.8645781   0.8587858   0.8532028   0.8605196
   0.9004731   0.8867554   0.8981600   0.8696293   0.8860880   0.8640340
   0.8890465   0.8607068   0.8962990   0.9061076   0.9076781   0.8943439
   0.8834620   0.9018027   0.8730284   0.9169002   0.9111927   0.8662165
   0.8917219   0.8662594   0.8771427   0.8943766   0.8998973   0.8958371
   0.8490500   0.8701201   0.8515853   0.8784446   0.8655040   0.8905194
   0.8776897   0.8958706   0.8509810   0.8397887   0.8396085   0.8484234
   0.8803746   0.9082329   0.8530888   0.8921109   0.8554840   0.8419095
   0.8536731   0.8377614   0.8676967   0.8714871   0.8866271   0.8807169
   0.8892660   0.8781283   0.8713929   0.8709411   0.8992187   0.8708616
   0.9038497   0.8655700   0.8908245   0.8911317   0.8987971   0.9011362
   0.8351716   0.8530926   0.8430393   0.8534243  24.8892515  24.8178330
  24.8896549  24.8893774  24.9333214  24.9466391  24.8883688  24.9258491
  24.9507784  24.7062790  24.9429549  24.9337834  24.9214061  24.9588983
  24.8655704  24.8650896  24.9503844  24.7259497  24.8861439  24.7086063
  24.8973189  24.8817707  24.8617684  24.8873184   7.1858983   7.1228564
   7.1969393   7.0846715   7.0927947   7.1075668   7.0965686   7.0917947
   7.2052441   7.0741704   7.1970512   7.1009973   7.2123673   7.0986596
   7.2012630   7.1046194   7.2026924   7.1740124   7.1975728   7.1990742
   7.1005067   7.2214262   7.1143330   7.2025473   8.6643486   8.7302382
   8.6338180   8.6193891   8.6571732   8.6401399   8.6312979   8.6570584
   8.3904241   8.4451632   8.4050986   8.3915649   8.4097211   8.4550342
   8.4516422   8.4646422   8.4545190   8.4456634   8.4173258   8.4379721
   8.4677041   8.4195246   8.4599585   8.4301623   8.4327138   8.4658980
   8.4657191   8.4673039   8.3497333   8.4115735   8.3992993   8.3928956
   8.4093514   8.4567311   8.4280062   8.4084378   8.4546845   8.4744191
   8.4479328   8.4821717   8.4664237   8.4949272   8.4231273   8.4808471
   8.4655570   8.4412514   8.4225094   8.4415046   8.4382246   8.4900198
   8.5005029   8.4750691   8.4002334   8.4127235   8.4164217   8.4136002
   8.4539200   8.5110738   8.4816194   8.4742905   8.4977636   8.5198426
   8.5023446   8.5195676   8.5253394   8.5284304   8.4750832   8.5361712
   8.5149351   8.4812558   8.4735282   8.4803950   8.4912201   8.5192105
   8.5451264   8.5347554   8.4584231   8.4629746   8.4898788   8.4669090
   8.4338931   8.4871108   8.4561111   8.4522504   8.4691412   8.4960644
   8.4856028   8.4973059   8.5009026   8.5016907   8.4525665   8.4947294
   8.5008197   8.4626829   8.4928917   8.4680895   8.4705362   8.5013955
   8.5044192   8.5090133   8.4182025   8.4513696   8.4715806   8.4421493
   8.4199003   8.4948153   8.1117673   8.2026426   9.4410481   9.4657088
   9.4677573   9.4929998   9.4112136   9.4109698   9.3942504   9.4108261
   5.4373668   5.4731630   5.4615484   5.4572295   6.2493301   6.2383403
   6.2483788   6.2411097   6.2342007   6.2419957   6.2403621   6.2475622
   6.2397950   6.2399297   6.2460048   6.2270277   6.2417663   6.2408874
   6.2427825   6.2439024   6.2442989   6.2410977   6.2408770   6.2360919
   5.4556902   5.4522537   5.4728222   5.4689883   5.4482360   5.4708099
   5.4212120   5.4412808   5.4600228   5.4431328   5.4628551   5.4381834
   5.4619233   5.4704626   5.4606405   5.4618789   5.9022212   5.8466337
   5.8959442   5.8699502   5.8464959   5.8536635   5.8315000   5.8607365
   5.8963653   5.8648609   5.9037320   5.8409062   5.8837794   5.8496598
   5.8911461   5.8461097   5.8901291   5.8960527   5.9055035   5.8827181
   5.8530612   5.8952179   5.8537535   5.9042917   5.9485034   5.8916958
   5.9237609   5.8740276   5.8948826   5.9333963   5.9156065   5.9343602
   5.8700002   5.9170208   5.8794841   5.9356193   5.8795648   5.9383582
   5.8895423   5.9430780   5.8970983   5.8714720   5.8852093   5.8765175
   5.9155005   5.9417952   5.8775764   5.9147061   6.2663028   6.2492576
   6.2589921   6.2500903   6.2427253   6.2467767   6.2480128   6.2493262
   6.2447642   6.2512213   6.2480189   6.2527002   6.2327433   6.2554911
   6.2374402   6.2541376   6.2541323   6.2467524   6.2470404   6.2460644
   6.2516345   6.2529151   6.2538085   6.2561005   5.4591444   5.4687877
   5.4744438   5.4617013   5.4653942   5.4573322   5.4493758   5.4663457
   5.4572406   5.4248220   5.4858116   5.4412328   5.4601767   5.4601764
   5.4644564   5.4491379   5.4661044   5.4384175   5.4623788   5.4326732
   5.4632103   5.4648303   5.4703672   5.4533192   5.4805832   5.4631011
   5.4365720   5.4667158   6.2542313   6.2485664   6.2495976   6.2571372
   5.9285288   5.8708809   5.9219855   5.8561566   5.8466474   5.8746743
   5.8758394   5.8989179   5.9351574   5.8462513   5.9391887   5.8472629
   5.9435777   5.8520358   5.9548723   5.8594211   5.9522052   5.9373450
   5.9421505   5.9229086
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0932978  -0.0414282  -0.0980476  -0.0402122  -0.0031672  -0.0701875
  -0.0036456  -0.0760631  -0.0894394  -0.0504208  -0.0764715  -0.0638578
   0.0144182  -0.0553704  -0.0003934  -0.0738962   0.0108223  -0.0953481
   0.0179601  -0.0841183   0.0027046   0.0020166   0.0138485   0.0012691
  -0.0716478   0.0082976  -0.0782621   0.0120196  -0.0012390  -0.0025976
  -0.0008025  -0.0021166  -0.0026989   0.0011751  -0.0028025   0.0008041
   0.0036834  -0.0031019   0.0029214  -0.0027477   0.0060775  -0.0017558
   0.0067529  -0.0022032   0.0032840   0.0007297   0.0037753   0.0008928
  -0.0014035   0.0049368  -0.0011751   0.0052262   0.0035300  -0.0011342
   0.0033522  -0.0009918  -0.0003943   0.0024202  -0.0001228   0.0020717
  -0.0009781   0.0042747  -0.0007372   0.0036437  -0.0025950   0.0018099
  -0.0028709   0.0020850   0.0001228  -0.0011359   0.0009047  -0.0009740
  -0.0014930  -0.0007094  -0.0007405  -0.0005796  -0.0000517   0.0033618
   0.0001250   0.0031045   0.0016216   0.0048713   0.0018072   0.0056439
   0.0019540   0.0010918   0.0028099   0.0017554   0.0031368   0.0033484
   0.0031681   0.0029419   0.0024111   0.0004769   0.0019937  -0.0000085
   0.0035917   0.0043229   0.0032754   0.0040289   1.4069884   3.3381035
   1.4385464   1.2788692   0.8418729   1.7400354   1.4011276   1.7352181
   1.8326797   4.2206959   1.0637724   1.8429766   1.5947598   0.8098725
   1.5928353   1.3910820   0.8583304   4.2907421   3.7608379   4.2458910
   1.2949117   1.2919000  -1.3874090   1.3461639   0.0001909  -0.2450604
   0.0013068  -0.2490421  -0.2214775  -0.2843916  -0.2265781  -0.2751254
  -0.0197050  -0.2915731   0.0034481  -0.2703465  -0.0154322  -0.2112717
  -0.0226652  -0.2159523   0.0002591  -0.0009832  -0.0176265  -0.0021582
  -0.2482302  -0.0076497  -0.2420238  -0.0126496   0.1616482  -0.1362340
  -0.3800082  -0.4256075  -0.2728773   0.2725897  -0.1460070   0.1510250
  -0.0187228   0.0177899  -0.0164485  -0.0218288  -0.0200710  -0.0252077
  -0.0402660  -0.0129756  -0.0241841   0.0646901  -0.0313121  -0.0285091
  -0.0230850  -0.0251004  -0.0247301  -0.0376108  -0.0148995   0.0717883
   0.0207727   0.0645957  -0.0165394  -0.0236115   0.0242940  -0.0067517
  -0.0155999   0.0269917  -0.0232724  -0.0307892  -0.0079669  -0.0289180
  -0.0335485  -0.0164617  -0.0417736   0.0952697  -0.0344915  -0.0272383
  -0.0352695  -0.0034717  -0.0179013  -0.0256708  -0.0227040   0.0704845
   0.0167429   0.0897380  -0.0181459  -0.0162310   0.0322829  -0.0162338
  -0.0601553  -0.0181225  -0.0414586  -0.0172294  -0.0200251  -0.0445355
  -0.0875619  -0.0359216  -0.0650033   0.1398524  -0.0284183  -0.0347364
  -0.0566305  -0.0105165  -0.0589689  -0.0727841  -0.0147362   0.0858908
   0.0059734   0.1102769  -0.0416002  -0.0438250   0.0739519  -0.0342253
   0.0044373  -0.0073855  -0.0389868  -0.0313178  -0.0200772  -0.0333064
  -0.0274885  -0.0230689  -0.0247015   0.0854667  -0.0320368  -0.0280681
  -0.0407650  -0.0187181  -0.0346169  -0.0435921  -0.0080958   0.0814202
   0.0130040   0.0811431   0.0010145  -0.0073742   0.0261062  -0.0193369
   1.2575241   1.1557989   1.6481112   1.5295333   0.2310635  -0.1651828
  -0.1728319  -0.2200209  -0.3816160  -0.2361364  -0.2923898  -0.1821494
   0.0074578   0.0029276  -0.0040535  -0.0018997   0.0004763   0.0004971
  -0.0135195  -0.0065123  -0.0164344   0.0152830  -0.0160529   0.0164127
   0.0104800  -0.0039954   0.0066892  -0.0061291   0.0118744   0.0058407
   0.0137487  -0.0114685   0.0085994   0.0016034   0.0117973  -0.0002814
   0.0086476  -0.0084521   0.0067566   0.0007395   0.0008188  -0.0049751
   0.0044591  -0.0014542  -0.0007987   0.0017115  -0.0021465  -0.0016218
  -0.0001285   0.0006339  -0.0004333  -0.0003617   0.0032103  -0.0393942
   0.0042573  -0.0413751  -0.0304669  -0.0543677  -0.0381587  -0.0509771
  -0.0106124  -0.0401219  -0.0016872  -0.0340482  -0.0086381  -0.0509649
  -0.0107335  -0.0427974  -0.0033828   0.0007561  -0.0102979   0.0007561
  -0.0416411  -0.0083922  -0.0445498  -0.0102895  -0.0114668  -0.0389110
  -0.0136345  -0.0389626   0.0023967  -0.0124585   0.0019115  -0.0032709
  -0.0373591  -0.0144139  -0.0417980  -0.0093639  -0.0241865  -0.0009537
  -0.0269917  -0.0116592  -0.0482639  -0.0365044  -0.0487245  -0.0438120
  -0.0392920   0.0042770  -0.0391276   0.0039141   0.0178461   0.0061796
   0.0206998   0.0015044  -0.0046669   0.0092200   0.0014676   0.0108627
  -0.0109782   0.0284470  -0.0035421   0.0147864  -0.0004945   0.0084576
   0.0002623   0.0160104   0.0276208  -0.0003180   0.0276112  -0.0010749
  -0.0032051  -0.0121821   0.0081443  -0.0117544  -0.0053351  -0.0031967
   0.0067436  -0.0013054   0.0060700   0.0018290   0.0073171  -0.0045568
   0.0091930   0.0036200   0.0043583   0.0071329   0.0030092  -0.0072466
   0.0021777   0.0024538  -0.0006485   0.0082802   0.0028244   0.0054174
  -0.0030818   0.0024967   0.0026777   0.0025189  -0.0002115   0.0009245
  -0.0018252   0.0053900  -0.0017066   0.0196031   0.0031230   0.0252349
   0.0055735  -0.0896371   0.0056414  -0.0933959  -0.0805942  -0.0989187
  -0.0774076  -0.1146339  -0.0202309  -0.0510138  -0.0189842  -0.0640202
  -0.0321509  -0.1081950  -0.0330331  -0.0923738  -0.0212605   0.0002958
  -0.0223080   0.0017174
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      159.72 TCPU      152.70
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      169.20 TCPU      162.10
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      171.49 TCPU      164.37
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980372126   1455.9980045705
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      179.43 TCPU      172.26
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   6 ETOT(AU) -4.791862714792E+04 DETOT -2.31E-02 tst  1.55E-03 PX  1.32E-02
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      180.57 TCPU      173.40
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      185.69 TCPU      178.43
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      185.69 TCPU      178.44
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      185.84 TCPU      178.58
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      186.77 TCPU      179.50
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      186.77 TCPU      179.50
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8484241   5.9336362   5.8618218   5.9428729   5.9961674   5.9717153
   6.0017302   5.9784691   5.9755122   5.9797798   5.9796860   5.9817652
   5.9976240   5.9780360   6.0047455   5.9682636   5.9919126   5.9783168
   5.9875494   5.9824645   5.9906303   5.9990006   5.9964290   5.9855764
   5.9747012   5.9885098   5.9702980   5.9947208   0.9142621   0.8587326
   0.9025630   0.8877060   0.8641945   0.8584249   0.8517468   0.8611711
   0.9011824   0.8863738   0.8994459   0.8678119   0.8865788   0.8637716
   0.8913830   0.8594509   0.8973321   0.9062413   0.9083628   0.8942947
   0.8823383   0.9025874   0.8720842   0.9188075   0.9136788   0.8649691
   0.8927394   0.8641191   0.8759521   0.8959994   0.8998094   0.8963859
   0.8470210   0.8707118   0.8509569   0.8816902   0.8636792   0.8918019
   0.8759155   0.8977161   0.8519403   0.8388689   0.8389424   0.8470006
   0.8809265   0.9096766   0.8510269   0.8915539   0.8559152   0.8412029
   0.8534372   0.8364205   0.8646499   0.8707820   0.8849705   0.8812903
   0.8903570   0.8752267   0.8721612   0.8682212   0.9014095   0.8690834
   0.9064605   0.8632179   0.8924652   0.8913694   0.8996258   0.9005979
   0.8339118   0.8546861   0.8420157   0.8554305  24.8901896  24.8175039
  24.8862208  24.8896319  24.9324242  24.9439127  24.8891956  24.9265941
  24.9481419  24.7090180  24.9393193  24.9352862  24.9228387  24.9596906
  24.8714788  24.8674543  24.9502367  24.7600997  24.8869174  24.7160269
  24.8988751  24.8819864  24.8622938  24.8876764   7.1856829   7.1292103
   7.1954371   7.0931110   7.1020859   7.1082898   7.1053917   7.0926588
   7.1988626   7.0907678   7.1909969   7.1152391   7.1986212   7.1077541
   7.1879324   7.1131755   7.1963944   7.1733305   7.1912980   7.1970392
   7.1075384   7.2106829   7.1200355   7.1927895   8.6646090   8.7229770
   8.6290859   8.6185951   8.6569008   8.6403612   8.6343006   8.6591647
   8.3905805   8.4442970   8.4048509   8.3913850   8.4086306   8.4549152
   8.4523550   8.4649779   8.4546184   8.4466526   8.4175839   8.4380754
   8.4665301   8.4205871   8.4569662   8.4312555   8.4315124   8.4622380
   8.4650896   8.4654059   8.3514946   8.4107792   8.3993805   8.3925251
   8.4086939   8.4562562   8.4275521   8.4083205   8.4528859   8.4736059
   8.4465701   8.4815509   8.4667362   8.4935325   8.4237407   8.4795814
   8.4658983   8.4417266   8.4251920   8.4416093   8.4379690   8.4889358
   8.5005657   8.4749461   8.3999191   8.4129293   8.4159417   8.4133765
   8.4552855   8.5101828   8.4810580   8.4748685   8.4961848   8.5192902
   8.5028351   8.5187837   8.5256434   8.5285990   8.4744876   8.5362071
   8.5143554   8.4815482   8.4731032   8.4809241   8.4913928   8.5178423
   8.5444419   8.5335202   8.4565147   8.4623497   8.4892414   8.4658380
   8.4326848   8.4859811   8.4552053   8.4515541   8.4684608   8.4958630
   8.4830641   8.4965818   8.5013269   8.5014750   8.4529610   8.4941420
   8.5013518   8.4635766   8.4919977   8.4681529   8.4691197   8.5006799
   8.5031525   8.5079910   8.4205480   8.4515208   8.4714198   8.4423327
   8.4158903   8.4686324   8.1097527   8.2021619   9.4422865   9.4645445
   9.4679799   9.4915508   9.4181070   9.4100413   9.3933803   9.4047000
   5.4374995   5.4740213   5.4610255   5.4598414   6.2488243   6.2386332
   6.2476224   6.2420475   6.2348878   6.2411773   6.2417053   6.2474358
   6.2374866   6.2418128   6.2434012   6.2298115   6.2393955   6.2429643
   6.2412590   6.2463612   6.2428782   6.2429733   6.2400349   6.2365927
   5.4541498   5.4531499   5.4720374   5.4709848   5.4462672   5.4715195
   5.4209094   5.4427868   5.4603696   5.4442148   5.4625145   5.4365102
   5.4601706   5.4707170   5.4593292   5.4620723   5.9025343   5.8468638
   5.8966037   5.8700911   5.8469045   5.8538223   5.8325438   5.8620431
   5.8964606   5.8650009   5.9035456   5.8412898   5.8823311   5.8502927
   5.8901049   5.8466645   5.8900996   5.8962183   5.9051763   5.8822728
   5.8520070   5.8946081   5.8541655   5.9039956   5.9473725   5.8917175
   5.9226868   5.8734142   5.8939666   5.9330457   5.9143964   5.9337920
   5.8704647   5.9143421   5.8806282   5.9347965   5.8799555   5.9383980
   5.8895489   5.9434430   5.8979098   5.8739050   5.8857205   5.8771215
   5.9166384   5.9424469   5.8779538   5.9149264   6.2645330   6.2493028
   6.2562735   6.2517566   6.2412350   6.2447538   6.2487440   6.2486232
   6.2455539   6.2493791   6.2485720   6.2508207   6.2341655   6.2543853
   6.2421694   6.2534840   6.2542916   6.2504779   6.2462786   6.2481343
   6.2531712   6.2521809   6.2554107   6.2565265   5.4593209   5.4682959
   5.4747590   5.4604188   5.4644173   5.4565790   5.4481232   5.4673535
   5.4571539   5.4239574   5.4862126   5.4392362   5.4608667   5.4595609
   5.4653473   5.4479672   5.4665542   5.4408863   5.4634904   5.4322754
   5.4652393   5.4648451   5.4719247   5.4514141   5.4800267   5.4633314
   5.4368025   5.4685378   6.2582645   6.2462818   6.2505915   6.2554754
   5.9293098   5.8716299   5.9221489   5.8558455   5.8456277   5.8741781
   5.8776094   5.9005718   5.9362274   5.8449421   5.9405154   5.8485987
   5.9423702   5.8532919   5.9542600   5.8614440   5.9522165   5.9359417
   5.9412922   5.9206980
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0953571  -0.0385756  -0.1012234  -0.0374424  -0.0030101  -0.0700018
  -0.0034793  -0.0765562  -0.0912070  -0.0513026  -0.0739547  -0.0631919
   0.0134118  -0.0557631  -0.0005796  -0.0730770   0.0095202  -0.0957816
   0.0164380  -0.0836600   0.0023347   0.0022615   0.0128598   0.0011142
  -0.0707143   0.0078230  -0.0798107   0.0113138  -0.0011685  -0.0021619
  -0.0007431  -0.0017387  -0.0020770   0.0011911  -0.0021203   0.0008334
   0.0033253  -0.0023031   0.0026085  -0.0019954   0.0054379  -0.0011892
   0.0061698  -0.0015509   0.0029316   0.0006754   0.0034220   0.0008174
  -0.0010604   0.0043980  -0.0008038   0.0047212   0.0032018  -0.0009124
   0.0030086  -0.0007616  -0.0003759   0.0021961  -0.0001657   0.0018542
  -0.0005938   0.0039064  -0.0003935   0.0033240  -0.0021995   0.0016146
  -0.0024622   0.0018914   0.0001317  -0.0007459   0.0009278  -0.0005809
  -0.0012180  -0.0006687  -0.0004974  -0.0005379  -0.0000282   0.0036250
   0.0001486   0.0033714   0.0021186   0.0048921   0.0022344   0.0056646
   0.0017999   0.0013455   0.0026275   0.0020454   0.0028069   0.0037400
   0.0028563   0.0033903   0.0021811   0.0004409   0.0018191  -0.0000288
   0.0038308   0.0039419   0.0035417   0.0036767   1.4046161   3.3311341
   1.4308202   1.2765090   0.8371531   1.7377510   1.3972943   1.7335926
   1.8304421   4.2173074   1.0456798   1.8397304   1.5931370   0.8074704
   1.5859424   1.3882432   0.8559970   4.2534564   3.7588850   4.2359850
   1.2957357   1.2900281  -1.3884207   1.3445136  -0.0000585  -0.2439772
   0.0010686  -0.2479254  -0.2203455  -0.2832148  -0.2280071  -0.2756702
  -0.0181836  -0.2889318   0.0041115  -0.2680001  -0.0133858  -0.2109310
  -0.0203654  -0.2160939   0.0010725  -0.0007311  -0.0161142  -0.0017002
  -0.2483854  -0.0063829  -0.2403646  -0.0111704   0.1622484  -0.1326526
  -0.3812776  -0.4256847  -0.2723132   0.2722625  -0.1245668   0.1552290
  -0.0184452   0.0168405  -0.0158394  -0.0217718  -0.0201982  -0.0247148
  -0.0389754  -0.0125429  -0.0237755   0.0632433  -0.0306024  -0.0284853
  -0.0231957  -0.0247945  -0.0257316  -0.0369183  -0.0147198   0.0777073
   0.0212734   0.0659011  -0.0145237  -0.0235419   0.0240332  -0.0065076
  -0.0154783   0.0265225  -0.0230823  -0.0302390  -0.0077085  -0.0284268
  -0.0336076  -0.0164069  -0.0402490   0.0976694  -0.0328019  -0.0276797
  -0.0341262  -0.0032946  -0.0163830  -0.0257925  -0.0224160   0.0746852
   0.0169304   0.0897033  -0.0178313  -0.0158703   0.0321610  -0.0158437
  -0.0580055  -0.0175103  -0.0407653  -0.0166484  -0.0199841  -0.0435147
  -0.0849432  -0.0348030  -0.0634269   0.1403365  -0.0269360  -0.0340558
  -0.0569866  -0.0105108  -0.0597375  -0.0727356  -0.0140899   0.0943165
   0.0062441   0.1138850  -0.0429294  -0.0443019   0.0739747  -0.0336727
   0.0045803  -0.0071449  -0.0377479  -0.0321219  -0.0192058  -0.0330624
  -0.0283621  -0.0225223  -0.0244356   0.0861131  -0.0310488  -0.0283670
  -0.0400632  -0.0180705  -0.0345586  -0.0431280  -0.0079997   0.0853871
   0.0132929   0.0830262   0.0027768  -0.0068325   0.0264834  -0.0185451
   1.2575093   1.1634861   1.6505755   1.5299482   0.2300903  -0.1656671
  -0.1723624  -0.2166491  -0.3735796  -0.2364103  -0.2931564  -0.1856158
   0.0068132   0.0028683  -0.0038808  -0.0019769   0.0007437   0.0018596
  -0.0131288  -0.0056029  -0.0150650   0.0154523  -0.0135007   0.0166691
   0.0099781  -0.0032948   0.0059504  -0.0049064   0.0104574   0.0070261
   0.0119715  -0.0098299   0.0078068   0.0021994   0.0110829  -0.0002036
   0.0085129  -0.0083029   0.0068101   0.0008110   0.0008608  -0.0048967
   0.0038676  -0.0013794  -0.0006171   0.0012948  -0.0021378  -0.0015354
   0.0000139   0.0007784  -0.0002314  -0.0002247   0.0031252  -0.0392836
   0.0041830  -0.0414441  -0.0303876  -0.0540389  -0.0385212  -0.0513526
  -0.0101327  -0.0406659  -0.0015827  -0.0338817  -0.0081456  -0.0510755
  -0.0102523  -0.0435002  -0.0031807   0.0007324  -0.0099707   0.0008777
  -0.0423290  -0.0080590  -0.0447706  -0.0098612  -0.0108863  -0.0390818
  -0.0129150  -0.0393402   0.0028604  -0.0118739   0.0020477  -0.0030150
  -0.0379330  -0.0134502  -0.0422490  -0.0088071  -0.0247777  -0.0008079
  -0.0278954  -0.0111045  -0.0483311  -0.0378837  -0.0487557  -0.0443163
  -0.0403415   0.0041911  -0.0395269   0.0038616   0.0159737   0.0072411
   0.0191741   0.0031623  -0.0046908   0.0084885   0.0014676   0.0099196
  -0.0086287   0.0270922  -0.0015100   0.0130452   0.0006138   0.0075981
   0.0017238   0.0153907   0.0275862   0.0024922   0.0280843   0.0006071
  -0.0021931  -0.0118722   0.0094193  -0.0115228  -0.0052120  -0.0031043
   0.0067224  -0.0011326   0.0060766   0.0018071   0.0076086  -0.0044319
   0.0090097   0.0038167   0.0043053   0.0073730   0.0030893  -0.0070403
   0.0022150   0.0026668  -0.0005546   0.0079899   0.0029285   0.0055018
  -0.0030579   0.0025251   0.0026241   0.0026818  -0.0002012   0.0009373
  -0.0016272   0.0054992  -0.0000379   0.0180653   0.0038869   0.0240383
   0.0053913  -0.0921889   0.0054380  -0.0961278  -0.0854005  -0.0994420
  -0.0802635  -0.1147004  -0.0190751  -0.0542234  -0.0173998  -0.0668832
  -0.0298191  -0.1121131  -0.0306967  -0.0959413  -0.0196059   0.0008400
  -0.0211186   0.0019197
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      186.84 TCPU      179.56
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      196.33 TCPU      188.95
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      198.61 TCPU      191.23
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980373192   1455.9980047859
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      203.39 TCPU      195.98
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   7 ETOT(AU) -4.791864253308E+04 DETOT -1.54E-02 tst  5.93E-04 PX  9.33E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      204.54 TCPU      197.12
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      209.65 TCPU      202.16
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      209.66 TCPU      202.16
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      209.80 TCPU      202.30
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      210.74 TCPU      203.23
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      210.74 TCPU      203.23
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8500952   5.9324684   5.8622688   5.9419486   5.9959295   5.9722380
   6.0019176   5.9787934   5.9762116   5.9796460   5.9812391   5.9817746
   5.9972573   5.9775778   6.0040891   5.9691215   5.9914641   5.9791887
   5.9867530   5.9832277   5.9903386   5.9989461   5.9965893   5.9860477
   5.9755561   5.9878710   5.9706997   5.9941273   0.9149227   0.8578543
   0.9025758   0.8880683   0.8640388   0.8581740   0.8511969   0.8618344
   0.9015423   0.8861935   0.9001218   0.8669507   0.8863390   0.8637925
   0.8925589   0.8588156   0.8979926   0.9063563   0.9085438   0.8942852
   0.8814345   0.9027341   0.8715886   0.9197640   0.9150825   0.8640238
   0.8931773   0.8626328   0.8751839   0.8970589   0.8995063   0.8965891
   0.8457061   0.8706072   0.8506323   0.8836538   0.8626163   0.8926424
   0.8746844   0.8989895   0.8526845   0.8388316   0.8386325   0.8461607
   0.8816058   0.9108170   0.8499142   0.8912731   0.8563055   0.8406987
   0.8532745   0.8354234   0.8623063   0.8702483   0.8838061   0.8818606
   0.8913223   0.8730846   0.8730503   0.8665323   0.9028460   0.8679369
   0.9082694   0.8618355   0.8935785   0.8911263   0.9000713   0.8998704
   0.8331898   0.8557417   0.8411261   0.8568120  24.8905028  24.8169150
  24.8831070  24.8894028  24.9328193  24.9424032  24.8884922  24.9266749
  24.9470569  24.7106179  24.9363025  24.9361748  24.9233357  24.9599010
  24.8781668  24.8694717  24.9496534  24.7623069  24.8871581  24.7165859
  24.8989075  24.8816813  24.8622996  24.8874342   7.1860361   7.1318009
   7.1941548   7.0988900   7.1074940   7.1083057   7.1099495   7.0934961
   7.1947419   7.1004287   7.1874317   7.1220356   7.1902502   7.1124257
   7.1807754   7.1169237   7.1926723   7.1736242   7.1877631   7.1955120
   7.1116255   7.2039234   7.1225333   7.1873960   8.6652023   8.7202181
   8.6268989   8.6181718   8.6569523   8.6405017   8.6391855   8.6615483
   8.3906794   8.4428044   8.4045942   8.3916968   8.4085244   8.4549957
   8.4528977   8.4651722   8.4545138   8.4484109   8.4184870   8.4388600
   8.4651377   8.4222306   8.4541762   8.4330028   8.4301107   8.4598048
   8.4645498   8.4639240   8.3554897   8.4099321   8.3995466   8.3920210
   8.4080554   8.4556663   8.4265704   8.4086523   8.4506233   8.4727857
   8.4455837   8.4806688   8.4674602   8.4919571   8.4255956   8.4782174
   8.4666826   8.4421973   8.4298018   8.4419998   8.4381207   8.4890029
   8.5006304   8.4756041   8.4002782   8.4133155   8.4156773   8.4130818
   8.4569054   8.5091232   8.4805225   8.4754520   8.4944332   8.5189613
   8.5027606   8.5183369   8.5259447   8.5287763   8.4753521   8.5361060
   8.5139361   8.4820321   8.4743985   8.4818638   8.4917421   8.5186434
   8.5439743   8.5328070   8.4551504   8.4620880   8.4885583   8.4651498
   8.4319923   8.4845190   8.4546391   8.4507054   8.4681783   8.4957973
   8.4807950   8.4963134   8.5015310   8.5015242   8.4544561   8.4938419
   8.5016081   8.4648222   8.4914442   8.4686158   8.4678211   8.5009932
   8.5023187   8.5071034   8.4242222   8.4519030   8.4710022   8.4427561
   8.4112465   8.4484460   8.1091917   8.2011958   9.4432416   9.4637450
   9.4682221   9.4900626   9.4229094   9.4095424   9.3929285   9.4017891
   5.4383342   5.4746555   5.4606886   5.4620341   6.2483435   6.2393872
   6.2470015   6.2431172   6.2360002   6.2406725   6.2430569   6.2470384
   6.2357037   6.2439482   6.2412451   6.2330141   6.2374754   6.2447670
   6.2399605   6.2485613   6.2417712   6.2445542   6.2392118   6.2372796
   5.4528714   5.4537996   5.4710113   5.4725401   5.4447381   5.4719608
   5.4214802   5.4440869   5.4606653   5.4456378   5.4621898   5.4353806
   5.4586313   5.4708636   5.4583207   5.4622494   5.9024454   5.8478183
   5.8971138   5.8698192   5.8470045   5.8538793   5.8342374   5.8628610
   5.8963120   5.8648588   5.9026240   5.8424541   5.8811193   5.8507079
   5.8886406   5.8472619   5.8901343   5.8963050   5.9046442   5.8821560
   5.8514509   5.8941150   5.8546715   5.9032231   5.9455225   5.8919689
   5.9216286   5.8741009   5.8941627   5.9323540   5.9134055   5.9330501
   5.8714638   5.9118802   5.8815540   5.9327651   5.8811877   5.9376261
   5.8900326   5.9427698   5.8980380   5.8767522   5.8864719   5.8779521
   5.9169198   5.9422984   5.8791810   5.9154768   6.2627725   6.2496180
   6.2538961   6.2536043   6.2405037   6.2430305   6.2495177   6.2478162
   6.2466105   6.2478059   6.2492922   6.2489970   6.2362492   6.2532176
   6.2468698   6.2526700   6.2543850   6.2536787   6.2456238   6.2503135
   6.2547334   6.2514667   6.2570243   6.2569524   5.4593698   5.4673893
   5.4748404   5.4593764   5.4635843   5.4557990   5.4472557   5.4681016
   5.4569195   5.4234523   5.4858425   5.4377325   5.4613611   5.4591665
   5.4659155   5.4471687   5.4667800   5.4433618   5.4644216   5.4320277
   5.4667333   5.4648656   5.4729737   5.4500034   5.4789301   5.4633408
   5.4371032   5.4699763   6.2617576   6.2443993   6.2515887   6.2538426
   5.9295958   5.8723300   5.9222857   5.8562100   5.8464138   5.8742653
   5.8795072   5.9015399   5.9367230   5.8461935   5.9413102   5.8521987
   5.9401046   5.8556336   5.9521650   5.8645783   5.9511862   5.9336407
   5.9400782   5.9187818
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0972233  -0.0359350  -0.1041700  -0.0348748  -0.0028751  -0.0696869
  -0.0033355  -0.0768849  -0.0926815  -0.0521103  -0.0714483  -0.0625441
   0.0125103  -0.0560684  -0.0007112  -0.0720536   0.0084015  -0.0959390
   0.0150750  -0.0829824   0.0020269   0.0024910   0.0119894   0.0009792
  -0.0696183   0.0074104  -0.0811981   0.0106820  -0.0011023  -0.0018011
  -0.0006905  -0.0014426  -0.0015917   0.0011954  -0.0015820   0.0008588
   0.0029863  -0.0017061   0.0023156  -0.0014279   0.0048104  -0.0007474
   0.0055635  -0.0010389   0.0025942   0.0006254   0.0030870   0.0007489
  -0.0008120   0.0038823  -0.0005162   0.0042124   0.0028784  -0.0007351
   0.0026821  -0.0005795  -0.0003456   0.0019841  -0.0002075   0.0016480
  -0.0002957   0.0035371  -0.0001206   0.0029968  -0.0019002   0.0014333
  -0.0021542   0.0016983   0.0001393  -0.0004286   0.0009450  -0.0002678
  -0.0009839  -0.0006310  -0.0003088  -0.0005004  -0.0000073   0.0038637
   0.0001688   0.0036128   0.0025610   0.0049134   0.0025986   0.0056834
   0.0016641   0.0015827   0.0024458   0.0023079   0.0025178   0.0040915
   0.0025810   0.0037728   0.0019793   0.0003955   0.0016658  -0.0000483
   0.0040421   0.0036075   0.0037876   0.0033653   1.4029720   3.3255551
   1.4238993   1.2748740   0.8328281   1.7363632   1.3941960   1.7326177
   1.8292129   4.2148894   1.0304236   1.8372067   1.5921997   0.8059402
   1.5803883   1.3861298   0.8544319   4.2361300   3.7575740   4.2308652
   1.2967743   1.2888033  -1.3886607   1.3433498  -0.0002831  -0.2433775
   0.0008537  -0.2469833  -0.2194989  -0.2821731  -0.2298361  -0.2761849
  -0.0167751  -0.2867362   0.0046863  -0.2665962  -0.0114647  -0.2111159
  -0.0181927  -0.2168471   0.0018011  -0.0005146  -0.0147234  -0.0012811
  -0.2488780  -0.0051826  -0.2390300  -0.0097702   0.1626072  -0.1294437
  -0.3825418  -0.4260509  -0.2720865   0.2717483  -0.1095173   0.1576291
  -0.0182313   0.0159343  -0.0153176  -0.0217334  -0.0203798  -0.0243486
  -0.0378059  -0.0121905  -0.0234933   0.0618289  -0.0300248  -0.0284315
  -0.0233845  -0.0244935  -0.0268129  -0.0362674  -0.0146134   0.0813352
   0.0216582   0.0667181  -0.0131597  -0.0235458   0.0237286  -0.0064162
  -0.0154418   0.0260643  -0.0229959  -0.0297506  -0.0075100  -0.0280669
  -0.0336820  -0.0164515  -0.0388808   0.0998165  -0.0312836  -0.0282058
  -0.0330969  -0.0031957  -0.0154346  -0.0260757  -0.0221964   0.0766810
   0.0170685   0.0891290  -0.0176034  -0.0155917   0.0319465  -0.0155342
  -0.0560683  -0.0169276  -0.0402084  -0.0161876  -0.0200553  -0.0426882
  -0.0825142  -0.0338222  -0.0620986   0.1407155  -0.0255604  -0.0334905
  -0.0574034  -0.0106039  -0.0608069  -0.0727802  -0.0135332   0.0992123
   0.0063574   0.1166998  -0.0443330  -0.0448317   0.0738843  -0.0332159
   0.0046242  -0.0069274  -0.0366256  -0.0330066  -0.0184649  -0.0329630
  -0.0293469  -0.0220588  -0.0242831   0.0865197  -0.0301562  -0.0287457
  -0.0394923  -0.0175080  -0.0345389  -0.0427898  -0.0079819   0.0866961
   0.0135350   0.0843619   0.0040039  -0.0063895   0.0267582  -0.0179250
   1.2579757   1.1693809   1.6519866   1.5307771   0.2291328  -0.1661963
  -0.1719887  -0.2136215  -0.3669100  -0.2366994  -0.2938743  -0.1886273
   0.0058892   0.0027904  -0.0037646  -0.0021679   0.0009691   0.0031543
  -0.0127953  -0.0046722  -0.0136615   0.0155933  -0.0110915   0.0169015
   0.0094851  -0.0024841   0.0052486  -0.0036205   0.0091260   0.0082712
   0.0102860  -0.0081469   0.0070479   0.0026271   0.0104042  -0.0001705
   0.0082945  -0.0082464   0.0067697   0.0008597   0.0008206  -0.0048633
   0.0030507  -0.0014147  -0.0005010   0.0006412  -0.0021807  -0.0015684
   0.0000929   0.0008498  -0.0001097  -0.0001604   0.0030458  -0.0392368
   0.0041090  -0.0414918  -0.0302957  -0.0537478  -0.0389512  -0.0517020
  -0.0096943  -0.0411103  -0.0015053  -0.0338174  -0.0077183  -0.0512029
  -0.0098274  -0.0442150  -0.0030086   0.0006605  -0.0096724   0.0009810
  -0.0430298  -0.0077722  -0.0449768  -0.0094735  -0.0103512  -0.0392185
  -0.0122527  -0.0397619   0.0032752  -0.0113373   0.0021661  -0.0027928
  -0.0385008  -0.0125673  -0.0426829  -0.0083037  -0.0252472  -0.0006875
  -0.0287484  -0.0105943  -0.0483887  -0.0391745  -0.0488103  -0.0447626
  -0.0413164   0.0041067  -0.0399253   0.0038135   0.0141984   0.0082632
   0.0177080   0.0047576  -0.0047537   0.0077860   0.0014503   0.0090210
  -0.0063302   0.0258045   0.0004893   0.0113939   0.0017328   0.0067770
   0.0031263   0.0147720   0.0275608   0.0050379   0.0284966   0.0022464
  -0.0011610  -0.0116011   0.0106452  -0.0113251  -0.0051508  -0.0030491
   0.0066244  -0.0010222   0.0060322   0.0017267   0.0077528  -0.0043686
   0.0087939   0.0039462   0.0042165   0.0075364   0.0031388  -0.0069025
   0.0022394   0.0027984  -0.0005009   0.0074737   0.0029908   0.0054835
  -0.0030710   0.0024963   0.0025359   0.0027613  -0.0002395   0.0008977
  -0.0015144   0.0055621   0.0015783   0.0166172   0.0046503   0.0229033
   0.0052161  -0.0944971   0.0052383  -0.0986218  -0.0897637  -0.0999624
  -0.0828031  -0.1147471  -0.0180086  -0.0571281  -0.0159344  -0.0693707
  -0.0276703  -0.1156031  -0.0285461  -0.0991110  -0.0180847   0.0013266
  -0.0200153   0.0020959
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      210.80 TCPU      203.28
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      220.39 TCPU      212.78
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      222.67 TCPU      215.05
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980373925   1455.9980049034
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      227.45 TCPU      219.80
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   8 ETOT(AU) -4.791865407965E+04 DETOT -1.15E-02 tst  2.09E-03 PX  6.87E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      228.60 TCPU      220.94
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      233.71 TCPU      225.97
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23
 SPIN LOCKING: NO ENERGY GAP COMPUTED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      233.72 TCPU      225.98
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      233.86 TCPU      226.12
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      234.79 TCPU      227.04
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      234.79 TCPU      227.04
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8522999   5.9309712   5.8628804   5.9402454   5.9957520   5.9721209
   6.0020643   5.9783791   5.9760547   5.9793947   5.9816551   5.9815295
   5.9974002   5.9762100   6.0040291   5.9688728   5.9927234   5.9790071
   5.9875785   5.9829884   5.9908940   5.9991374   5.9973280   5.9867512
   5.9757646   5.9885858   5.9705811   5.9947924   0.9154171   0.8576381
   0.9026287   0.8883862   0.8639938   0.8579953   0.8512605   0.8624520
   0.9016560   0.8861464   0.9003594   0.8667666   0.8856784   0.8639758
   0.8928959   0.8586069   0.8983717   0.9064425   0.9084054   0.8942939
   0.8808137   0.9024846   0.8713884   0.9200796   0.9157218   0.8633437
   0.8932260   0.8616973   0.8747250   0.8976682   0.8990855   0.8965744
   0.8449290   0.8700864   0.8505011   0.8846377   0.8621010   0.8931386
   0.8739629   0.8998208   0.8532161   0.8393588   0.8385737   0.8457271
   0.8822663   0.9116634   0.8494740   0.8911956   0.8566497   0.8403461
   0.8531675   0.8347254   0.8606254   0.8698703   0.8831206   0.8823896
   0.8921092   0.8716161   0.8739276   0.8656905   0.9036698   0.8672825
   0.9094017   0.8611847   0.8942861   0.8906273   0.9002375   0.8991086
   0.8328923   0.8563758   0.8403643   0.8576841  24.8906543  24.8164667
  24.8809729  24.8892254  24.9338443  24.9417408  24.8874895  24.9266004
  24.9468103  24.7116213  24.9342047  24.9367660  24.9234436  24.9600703
  24.8842266  24.8712595  24.9492261  24.7487864  24.8871731  24.7142479
  24.8984038  24.8813766  24.8622890  24.8871329   7.1865863   7.1321932
   7.1931369   7.1025600   7.1102500   7.1079335   7.1117014   7.0941822
   7.1922289   7.1053121   7.1854858   7.1242965   7.1855104   7.1142072
   7.1775593   7.1177165   7.1906922   7.1743777   7.1859746   7.1944562
   7.1137065   7.1999952   7.1232369   7.1847921   8.6656238   8.7195054
   8.6260869   8.6178273   8.6570184   8.6404201   8.6439820   8.6633526
   8.3907101   8.4411481   8.4043727   8.3922551   8.4090791   8.4551737
   8.4533834   8.4652488   8.4542459   8.4503550   8.4195276   8.4399645
   8.4637375   8.4239598   8.4517625   8.4348761   8.4287790   8.4584770
   8.4640970   8.4629141   8.3601819   8.4090943   8.3997248   8.3914106
   8.4073716   8.4550216   8.4253588   8.4091991   8.4485124   8.4720759
   8.4449661   8.4797195   8.4683137   8.4903792   8.4279393   8.4768633
   8.4676428   8.4424685   8.4348448   8.4423411   8.4384632   8.4896787
   8.5006728   8.4766157   8.4009797   8.4137196   8.4156133   8.4128112
   8.4584534   8.5080544   8.4800384   8.4758982   8.4928136   8.5187959
   8.5024948   8.5182399   8.5261759   8.5288560   8.4769393   8.5359141
   8.5135955   8.4824106   8.4763111   8.4828084   8.4921552   8.5205207
   8.5436148   8.5323222   8.4541552   8.4619764   8.4879752   8.4648534
   8.4316131   8.4830770   8.4544039   8.4497518   8.4682346   8.4957555
   8.4788436   8.4963985   8.5015234   8.5016579   8.4562700   8.4936462
   8.5016410   8.4660930   8.4911204   8.4691580   8.4667231   8.5018699
   8.5018712   8.5063683   8.4280835   8.4523378   8.4704318   8.4432801
   8.4066089   8.4332045   8.1094882   8.1999329   9.4438784   9.4631180
   9.4683816   9.4884353   9.4261273   9.4092906   9.3927046   9.4010291
   5.4393037   5.4750794   5.4604442   5.4636781   6.2478907   6.2403189
   6.2465260   6.2441280   6.2372853   6.2404469   6.2441672   6.2464740
   6.2344655   6.2459180   6.2396693   6.2360171   6.2361173   6.2461422
   6.2390356   6.2502842   6.2409814   6.2456589   6.2385117   6.2379787
   5.4518693   5.4542186   5.4699846   5.4736590   5.4435751   5.4722065
   5.4223136   5.4451002   5.4608773   5.4469272   5.4619307   5.4345726
   5.4574435   5.4709476   5.4575781   5.4624111   5.9021778   5.8491217
   5.8974758   5.8693365   5.8468695   5.8538542   5.8362081   5.8633020
   5.8960673   5.8645601   5.9014006   5.8440265   5.8801883   5.8509323
   5.8870946   5.8478350   5.8902055   5.8962915   5.9040424   5.8822043
   5.8513469   5.8937277   5.8551223   5.9022581   5.9434566   5.8923228
   5.9206943   5.8755280   5.8950314   5.9315172   5.9126472   5.9322957
   5.8726855   5.9098733   5.8822642   5.9302181   5.8827135   5.9364435
   5.8908138   5.9415770   5.8976997   5.8795248   5.8873090   5.8787986
   5.9166325   5.9416872   5.8807654   5.9161875   6.2612686   6.2500592
   6.2520560   6.2553482   6.2403825   6.2417401   6.2502359   6.2470325
   6.2476763   6.2466555   6.2500002   6.2474835   6.2384361   6.2521511
   6.2507427   6.2518186   6.2544198   6.2559340   6.2450782   6.2522670
   6.2560994   6.2508120   6.2584219   6.2572829   5.4593617   5.4663559
   5.4748136   5.4585723   5.4629004   5.4550806   5.4466939   5.4686509
   5.4566896   5.4231556   5.4851532   5.4366394   5.4616633   5.4589385
   5.4662692   5.4466525   5.4668586   5.4453525   5.4651335   5.4318253
   5.4677180   5.4648547   5.4736302   5.4489798   5.4776803   5.4632643
   5.4373457   5.4710240   6.2643397   6.2430099   6.2524355   6.2524105
   5.9296035   5.8730551   5.9224212   5.8570722   5.8483909   5.8747132
   5.8815584   5.9020324   5.9367036   5.8489311   5.9415534   5.8568608
   5.9372858   5.8584454   5.9492378   5.8681202   5.9496048   5.9311587
   5.9387386   5.9172929
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.0989221  -0.0334985  -0.1069037  -0.0325018  -0.0027597  -0.0692844
  -0.0032113  -0.0770795  -0.0938727  -0.0528436  -0.0690033  -0.0619252
   0.0117086  -0.0562786  -0.0007965  -0.0709044   0.0074619  -0.0958793
   0.0138809  -0.0821461   0.0017749   0.0026960   0.0112295   0.0008612
  -0.0684300   0.0070595  -0.0824410   0.0101284  -0.0010412  -0.0015039
  -0.0006445  -0.0012107  -0.0012129   0.0011905  -0.0011564   0.0008817
   0.0026731  -0.0012571   0.0020480  -0.0009953   0.0042225  -0.0004017
   0.0049680  -0.0006349   0.0022805   0.0005804   0.0027786   0.0006875
  -0.0006295   0.0034047  -0.0002936   0.0037224   0.0025703  -0.0005930
   0.0023800  -0.0004340  -0.0003120   0.0017880  -0.0002469   0.0014576
  -0.0000633   0.0031831   0.0000969   0.0026786  -0.0016698   0.0012685
  -0.0019175   0.0015121   0.0001459  -0.0001680   0.0009580  -0.0000176
  -0.0007835  -0.0005965  -0.0001618  -0.0004672   0.0000113   0.0040806
   0.0001861   0.0038318   0.0029561   0.0049352   0.0029110   0.0057000
   0.0015443   0.0018042   0.0022684   0.0025455   0.0022643   0.0044079
   0.0023375   0.0040989   0.0018021   0.0003450   0.0015308  -0.0000664
   0.0042298   0.0033134   0.0040147   0.0030893   1.4018115   3.3209422
   1.4176404   1.2737227   0.8288886   1.7355430   1.3916839   1.7320476
   1.8285689   4.2130473   1.0174914   1.8351530   1.5917017   0.8049356
   1.5755575   1.3844698   0.8532948   4.2311001   3.7566348   4.2283161
   1.2979228   1.2879738  -1.3884837   1.3424874  -0.0004835  -0.2431113
   0.0006617  -0.2462052  -0.2188823  -0.2812457  -0.2319188  -0.2766775
  -0.0154946  -0.2849245   0.0051655  -0.2658663  -0.0097361  -0.2116752
  -0.0162228  -0.2180175   0.0024313  -0.0003343  -0.0134712  -0.0009043
  -0.2496000  -0.0040923  -0.2378981  -0.0084944   0.1628544  -0.1265441
  -0.3837364  -0.4265682  -0.2720641   0.2711745  -0.0984500   0.1591337
  -0.0180600   0.0150928  -0.0148604  -0.0216947  -0.0205721  -0.0240651
  -0.0367446  -0.0118929  -0.0232954   0.0605232  -0.0295398  -0.0283432
  -0.0236114  -0.0241923  -0.0279068  -0.0356473  -0.0145526   0.0834296
   0.0219583   0.0672265  -0.0122782  -0.0235929   0.0234141  -0.0064246
  -0.0154574   0.0256354  -0.0229731  -0.0293111  -0.0073390  -0.0277892
  -0.0337506  -0.0165530  -0.0376396   0.1017242  -0.0299129  -0.0287715
  -0.0321696  -0.0031429  -0.0148608  -0.0264523  -0.0220219   0.0774056
   0.0171839   0.0883152  -0.0174345  -0.0153683   0.0316877  -0.0152800
  -0.0543268  -0.0163562  -0.0397480  -0.0158095  -0.0201841  -0.0419974
  -0.0802677  -0.0329460  -0.0609511   0.1410486  -0.0242764  -0.0330017
  -0.0578354  -0.0107525  -0.0620507  -0.0728636  -0.0130353   0.1018953
   0.0063631   0.1189993  -0.0457495  -0.0453736   0.0737406  -0.0328188
   0.0046071  -0.0067141  -0.0356035  -0.0339212  -0.0178147  -0.0329492
  -0.0303882  -0.0216472  -0.0241932   0.0867600  -0.0293325  -0.0291611
  -0.0390138  -0.0170050  -0.0345188  -0.0425330  -0.0080077   0.0865356
   0.0137632   0.0853653   0.0048615  -0.0060116   0.0269674  -0.0174179
   1.2586581   1.1738288   1.6527154   1.5318693   0.2282390  -0.1667588
  -0.1716933  -0.2109066  -0.3613554  -0.2369887  -0.2945533  -0.1912757
   0.0048279   0.0027147  -0.0036825  -0.0024169   0.0011626   0.0043797
  -0.0125056  -0.0037357  -0.0122389   0.0157159  -0.0088356   0.0171161
   0.0090092  -0.0015967   0.0045926  -0.0023224   0.0078861   0.0095431
   0.0087095  -0.0064596   0.0063311   0.0029169   0.0097657  -0.0001665
   0.0080263  -0.0082504   0.0066718   0.0009101   0.0007290  -0.0048511
   0.0021417  -0.0015061  -0.0004238  -0.0001283  -0.0022490  -0.0016601
   0.0001336   0.0008772  -0.0000376  -0.0001383   0.0029719  -0.0392474
   0.0040360  -0.0415397  -0.0302110  -0.0534904  -0.0394431  -0.0520277
  -0.0092892  -0.0414891  -0.0014449  -0.0338429  -0.0073376  -0.0513519
  -0.0094418  -0.0449383  -0.0028579   0.0005513  -0.0093954   0.0010696
  -0.0437404  -0.0075164  -0.0451692  -0.0091152  -0.0098564  -0.0393398
  -0.0116412  -0.0402221   0.0036402  -0.0108428   0.0022687  -0.0025986
  -0.0390751  -0.0117634  -0.0431157  -0.0078476  -0.0256400  -0.0005859
  -0.0295595  -0.0101230  -0.0484385  -0.0403830  -0.0488824  -0.0451724
  -0.0422274   0.0040245  -0.0403261   0.0037701   0.0125313   0.0092449
   0.0163166   0.0062703  -0.0048424   0.0071205   0.0014217   0.0081745
  -0.0041112   0.0245922   0.0024301   0.0098447   0.0028488   0.0060025
   0.0044770   0.0141694   0.0275503   0.0073615   0.0288578   0.0038551
  -0.0001187  -0.0113616   0.0118234  -0.0111537  -0.0051243  -0.0030090
   0.0064852  -0.0009524   0.0059637   0.0016176   0.0077870  -0.0043425
   0.0085778   0.0040336   0.0041209   0.0076450   0.0031808  -0.0068080
   0.0022750   0.0028731  -0.0004660   0.0068363   0.0030343   0.0054120
  -0.0030930   0.0024409   0.0024430   0.0027851  -0.0003001   0.0008369
  -0.0014521   0.0056048   0.0031247   0.0152637   0.0054084   0.0218393
   0.0050505  -0.0965868   0.0050454  -0.1008971  -0.0937058  -0.1004733
  -0.0850601  -0.1147745  -0.0170245  -0.0597578  -0.0145839  -0.0715411
  -0.0256944  -0.1187094  -0.0265724  -0.1019250  -0.0166904   0.0017571
  -0.0189927   0.0022501
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      234.85 TCPU      227.09
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      244.34 TCPU      236.49
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      246.62 TCPU      238.76
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980374127   1455.9980049494
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      251.40 TCPU      243.51
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC   9 ETOT(AU) -4.791866256176E+04 DETOT -8.48E-03 tst  2.20E-03 PX  5.62E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      252.55 TCPU      244.65
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      257.64 TCPU      249.65
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1833091E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.8859401E-01 AU
 DIRECT ENERGY BAND GAP:  -2.8649 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1508883E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.6827750E-01 AU
 DIRECT ENERGY BAND GAP:  -3.1943 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      257.65 TCPU      249.65
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      257.79 TCPU      249.80
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      258.73 TCPU      250.72
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      258.73 TCPU      250.72
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8545378   5.9293094   5.8635388   5.9381947   5.9956137   5.9716763
   6.0021791   5.9776131   5.9754849   5.9791141   5.9814006   5.9811622
   5.9978346   5.9745399   6.0043170   5.9680335   5.9948275   5.9782862
   5.9892227   5.9822508   5.9918305   5.9994198   5.9983278   5.9875050
   5.9756094   5.9899603   5.9701948   5.9960769   0.9157708   0.8578190
   0.9026902   0.8886219   0.8639824   0.8578617   0.8516891   0.8629885
   0.9016185   0.8861737   0.9003176   0.8670151   0.8848496   0.8642262
   0.8927013   0.8586610   0.8985581   0.9065006   0.9081020   0.8943064
   0.8804786   0.9020396   0.8713584   0.9200197   0.9158773   0.8628800
   0.8930503   0.8611927   0.8744827   0.8979470   0.8986269   0.8964482
   0.8445287   0.8693824   0.8504771   0.8849403   0.8619450   0.8933892
   0.8736675   0.9003326   0.8535564   0.8401827   0.8386748   0.8455527
   0.8828203   0.9122490   0.8494670   0.8912549   0.8569476   0.8401038
   0.8531019   0.8342730   0.8595200   0.8696232   0.8828506   0.8828540
   0.8927012   0.8707009   0.8747105   0.8654870   0.9040323   0.8669835
   0.9100074   0.8610450   0.8947018   0.8900462   0.9002185   0.8984119
   0.8328985   0.8567004   0.8397207   0.8581691  24.8908153  24.8162824
  24.8798674  24.8892428  24.9349554  24.9415908  24.8867607  24.9265889
  24.9468918  24.7122846  24.9330235  24.9371911  24.9234241  24.9603107
  24.8887869  24.8727275  24.9491018  24.7314066  24.8871092  24.7114682
  24.8978987  24.8812388  24.8624132  24.8869584   7.1871105   7.1315625
   7.1923714   7.1047288   7.1114027   7.1074081   7.1118604   7.0946795
   7.1907651   7.1073344   7.1844864   7.1242992   7.1829743   7.1143824
   7.1765406   7.1170177   7.1897685   7.1752340   7.1851590   7.1937810
   7.1145951   7.1978875   7.1231689   7.1837520   8.6657392   8.7193017
   8.6258464   8.6174556   8.6569931   8.6401817   8.6475556   8.6643426
   8.3906836   8.4396193   8.4042216   8.3928897   8.4099967   8.4553811
   8.4538742   8.4652385   8.4538829   8.4521310   8.4204398   8.4411255
   8.4624777   8.4254838   8.4498056   8.4365588   8.4276745   8.4579041
   8.4637311   8.4623435   8.3645292   8.4083249   8.3998778   8.3907434
   8.4066524   8.4543815   8.4241507   8.4098085   8.4468819   8.4715401
   8.4446665   8.4788304   8.4691180   8.4889339   8.4302688   8.4756135
   8.4686030   8.4424913   8.4393511   8.4424861   8.4388618   8.4905263
   8.5006880   8.4777036   8.4017819   8.4140615   8.4157141   8.4126143
   8.4597680   8.5070985   8.4796419   8.4761692   8.4914967   8.5187479
   8.5022833   8.5184460   8.5263194   8.5288173   8.4787322   8.5356880
   8.5132994   8.4825686   8.4781223   8.4835543   8.4925781   8.5225855
   8.5433053   8.5318876   8.4533909   8.4618998   8.4875702   8.4649014
   8.4314119   8.4818636   8.4544607   8.4487619   8.4685372   8.4956900
   8.4772172   8.4967275   8.5013570   8.5017866   8.4579509   8.4934654
   8.5015286   8.4672156   8.4909408   8.4696129   8.4658644   8.5029431
   8.5017348   8.5057805   8.4314166   8.4527348   8.4698069   8.4438180
   8.4024350   8.4217662   8.1101781   8.1986063   9.4442483   9.4625614
   9.4684379   9.4867255   9.4282693   9.4091769   9.3925888   9.4014922
   5.4401133   5.4753259   5.4602450   5.4647811   6.2474855   6.2412117
   6.2461843   6.2449650   6.2385193   6.2404309   6.2449096   6.2458467
   6.2337095   6.2474571   6.2386764   6.2384193   6.2353203   6.2470366
   6.2385354   6.2514381   6.2404884   6.2462553   6.2379911   6.2385893
   5.4511288   5.4544493   5.4691004   5.4743933   5.4427163   5.4723215
   5.4230688   5.4458233   5.4610057   5.4478772   5.4617581   5.4339608
   5.4566327   5.4710020   5.4570629   5.4625597   5.9018777   5.8504981
   5.8977014   5.8688091   5.8466117   5.8537751   5.8381828   5.8634743
   5.8958127   5.8642364   5.9001675   5.8457432   5.8795167   5.8510310
   5.8856779   5.8483627   5.8902816   5.8961818   5.9034598   5.8823017
   5.8516192   5.8934190   5.8554566   5.9012891   5.9415185   5.8926965
   5.9199316   5.8772613   5.8961919   5.9306758   5.9121112   5.9316297
   5.8739210   5.9084105   5.8828002   5.9276548   5.8841851   5.9351518
   5.8917565   5.9402443   5.8970953   5.8819124   5.8881148   5.8795465
   5.9160351   5.9408766   5.8823572   5.9169209   6.2601560   6.2505036
   6.2508054   6.2567938   6.2406760   6.2409068   6.2508466   6.2463654
   6.2485653   6.2459721   6.2505639   6.2464189   6.2403333   6.2512936
   6.2534042   6.2510394   6.2544156   6.2571348   6.2446351   6.2538016
   6.2571594   6.2502541   6.2594800   6.2574798   5.4593426   5.4653933
   5.4747575   5.4579864   5.4623650   5.4544746   5.4463797   5.4690542
   5.4565326   5.4229759   5.4844175   5.4358881   5.4618052   5.4588309
   5.4664849   5.4463408   5.4668583   5.4466804   5.4656290   5.4316281
   5.4682771   5.4648057   5.4740038   5.4482616   5.4765171   5.4631776
   5.4374847   5.4717229   6.2658975   6.2421083   6.2530536   6.2512853
   5.9294899   5.8737994   5.9225623   5.8582148   5.8509645   5.8753267
   5.8836848   5.9022193   5.9362941   5.8522377   5.9413231   5.8616234
   5.9343663   5.8612284   5.9460596   5.8715126   5.9478689   5.9289665
   5.9374593   5.9162685
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1004780  -0.0312527  -0.1094506  -0.0303097  -0.0026610  -0.0688342
  -0.0031037  -0.0771760  -0.0948191  -0.0535084  -0.0666534  -0.0613412
   0.0109964  -0.0564202  -0.0008457  -0.0697082   0.0066804  -0.0956712
   0.0128445  -0.0812175   0.0015691   0.0028786   0.0105664   0.0007581
  -0.0672111   0.0067622  -0.0835663   0.0096462  -0.0009853  -0.0012596
  -0.0006048  -0.0010273  -0.0009150   0.0011790  -0.0008165   0.0009033
   0.0023890  -0.0009135   0.0018078  -0.0006581   0.0036893  -0.0001278
   0.0044068  -0.0003118   0.0019952   0.0005413   0.0025005   0.0006332
  -0.0004887   0.0029726  -0.0001196   0.0032657   0.0022844  -0.0004780
   0.0021060  -0.0003155  -0.0002806   0.0016097  -0.0002834   0.0012854
   0.0001204   0.0028547   0.0002726   0.0023809  -0.0014877   0.0011207
  -0.0017287   0.0013374   0.0001518   0.0000498   0.0009679   0.0001845
  -0.0006103  -0.0005653  -0.0000452  -0.0004379   0.0000278   0.0042777
   0.0002010   0.0040311   0.0033104   0.0049575   0.0031814   0.0057142
   0.0014383   0.0020104   0.0020998   0.0027608   0.0020416   0.0046933
   0.0021217   0.0043789   0.0016460   0.0002932   0.0014117  -0.0000828
   0.0043975   0.0030540   0.0042247   0.0028439   1.4009923   3.3169954
   1.4119268   1.2729116   0.8253805   1.7350949   1.3896573   1.7317415
   1.8282547   4.2115912   1.0064078   1.8334206   1.5915016   0.8042785
   1.5710760   1.3830946   0.8524145   4.2316889   3.7559239   4.2268312
   1.2991867   1.2873972  -1.3880700   1.3418393  -0.0006617  -0.2430410
   0.0004907  -0.2455539  -0.2184177  -0.2804086  -0.2341139  -0.2771516
  -0.0143432  -0.2833622   0.0055517  -0.2655330  -0.0082284  -0.2124521
  -0.0144876  -0.2194187   0.0029612  -0.0001861  -0.0123593  -0.0005663
  -0.2504444  -0.0031315  -0.2368620  -0.0073624   0.1630320  -0.1239256
  -0.3848630  -0.4271675  -0.2721754   0.2705770  -0.0893088   0.1603278
  -0.0179202   0.0143184  -0.0144541  -0.0216499  -0.0207562  -0.0238377
  -0.0357806  -0.0116361  -0.0231536   0.0593580  -0.0291193  -0.0282338
  -0.0238524  -0.0238951  -0.0289716  -0.0350573  -0.0145214   0.0846927
   0.0221938   0.0675599  -0.0117037  -0.0236647   0.0231037  -0.0064945
  -0.0155053   0.0252371  -0.0229870  -0.0289155  -0.0071794  -0.0275633
  -0.0338068  -0.0166858  -0.0365086   0.1034052  -0.0286705  -0.0293492
  -0.0313384  -0.0031178  -0.0145049  -0.0268751  -0.0218797   0.0776021
   0.0172876   0.0874578  -0.0173039  -0.0151845   0.0314115  -0.0150666
  -0.0527644  -0.0157953  -0.0393579  -0.0154925  -0.0203387  -0.0414046
  -0.0781937  -0.0321586  -0.0599404   0.1413593  -0.0230754  -0.0325694
  -0.0582610  -0.0109321  -0.0633639  -0.0729560  -0.0125812   0.1035027
   0.0062911   0.1209890  -0.0471377  -0.0459076   0.0735733  -0.0324637
   0.0045503  -0.0065026  -0.0346719  -0.0348357  -0.0172327  -0.0329839
  -0.0314544  -0.0212740  -0.0241370   0.0868835  -0.0285628  -0.0295901
  -0.0386042  -0.0165488  -0.0344812  -0.0423316  -0.0080592   0.0858133
   0.0139906   0.0861866   0.0054933  -0.0056809   0.0271290  -0.0169856
   1.2593369   1.1771716   1.6530716   1.5330453   0.2274168  -0.1673525
  -0.1714596  -0.2084358  -0.3566427  -0.2372702  -0.2952050  -0.1936626
   0.0037437   0.0026507  -0.0036226  -0.0026870   0.0013315   0.0055338
  -0.0122499  -0.0028121  -0.0108220   0.0158252  -0.0067347   0.0173163
   0.0085542  -0.0006735   0.0039853  -0.0010558   0.0067364   0.0108061
   0.0072483  -0.0048062   0.0056589   0.0031144   0.0091676  -0.0001797
   0.0077297  -0.0082946   0.0065390   0.0009735   0.0006046  -0.0048477
   0.0012389  -0.0016197  -0.0003708  -0.0009218  -0.0023287  -0.0017732
   0.0001500   0.0008779   0.0000030  -0.0001409   0.0029030  -0.0393044
   0.0039646  -0.0416001  -0.0301420  -0.0532612  -0.0399844  -0.0523327
  -0.0089112  -0.0418240  -0.0013945  -0.0339380  -0.0069907  -0.0515205
  -0.0090834  -0.0456627  -0.0027228   0.0004168  -0.0091346   0.0011475
  -0.0444543  -0.0072807  -0.0453484  -0.0087780  -0.0093963  -0.0394569
  -0.0110732  -0.0407112   0.0039639  -0.0103852   0.0023586  -0.0024271
  -0.0396572  -0.0110325  -0.0435522  -0.0074322  -0.0259850  -0.0004980
  -0.0303326  -0.0096855  -0.0484827  -0.0415156  -0.0489666  -0.0455573
  -0.0430850   0.0039448  -0.0407291   0.0037311   0.0109741   0.0101826
   0.0150064   0.0076902  -0.0049468   0.0064946   0.0013854   0.0073821
  -0.0019955   0.0234563   0.0042892   0.0084005   0.0039438   0.0052770
   0.0057791   0.0135928   0.0275545   0.0095075   0.0291760   0.0054308
   0.0009195  -0.0111477   0.0129518  -0.0110029  -0.0051180  -0.0029755
   0.0063270  -0.0009107   0.0058841   0.0014973   0.0077392  -0.0043395
   0.0083772   0.0040926   0.0040333   0.0077114   0.0032267  -0.0067430
   0.0023327   0.0029059  -0.0004386   0.0061657   0.0030706   0.0053186
  -0.0031096   0.0023749   0.0023608   0.0027699  -0.0003696   0.0007716
  -0.0014198   0.0056409   0.0045969   0.0140031   0.0061511   0.0208495
   0.0048956  -0.0984888   0.0048608  -0.1029808  -0.0972671  -0.1009715
  -0.0870677  -0.1147850  -0.0161146  -0.0621570  -0.0133418  -0.0734562
  -0.0238774  -0.1214870  -0.0247615  -0.1044353  -0.0154136   0.0021423
  -0.0180444   0.0023872
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      258.79 TCPU      250.77
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      268.28 TCPU      260.18
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      270.57 TCPU      262.45
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980373785   1455.9980049419
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      275.35 TCPU      267.20
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  10 ETOT(AU) -4.791866861734E+04 DETOT -6.06E-03 tst  9.04E-04 PX  4.94E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      276.51 TCPU      268.35
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      281.64 TCPU      273.39
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1875943E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.8442598E-01 AU
 DIRECT ENERGY BAND GAP:  -2.6349 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1573549E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.6134371E-01 AU
 DIRECT ENERGY BAND GAP:  -2.8297 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      281.65 TCPU      273.40
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      281.79 TCPU      273.54
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      282.72 TCPU      274.47
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      282.73 TCPU      274.47
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8565099   5.9276535   5.8641560   5.9361299   5.9954952   5.9711304
   6.0022695   5.9767622   5.9747994   5.9788576   5.9808387   5.9807669
   5.9983832   5.9729572   6.0047573   5.9669976   5.9971320   5.9773925
   5.9910769   5.9813759   5.9928217   5.9996812   5.9993533   5.9881891
   5.9753000   5.9914948   5.9697243   5.9975122   0.9160124   0.8582054
   0.9027435   0.8887658   0.8639640   0.8577556   0.8522960   0.8634291
   0.9015032   0.8862306   0.9001209   0.8675055   0.8840222   0.8644795
   0.8922198   0.8588550   0.8986242   0.9065369   0.9077435   0.8943152
   0.8803882   0.9015388   0.8714093   0.9197759   0.9157618   0.8625810
   0.8927719   0.8610021   0.8743853   0.8980036   0.8981872   0.8962862
   0.8443741   0.8686578   0.8505014   0.8848139   0.8620014   0.8934782
   0.8736884   0.9006246   0.8537383   0.8411059   0.8388650   0.8455285
   0.8832329   0.9126195   0.8497084   0.8913972   0.8572018   0.8399390
   0.8530665   0.8340107   0.8588775   0.8694785   0.8829013   0.8832428
   0.8931102   0.8702075   0.8753610   0.8657202   0.9040752   0.8669211
   0.9102368   0.8612314   0.8949196   0.8894921   0.9000900   0.8978291
   0.8330983   0.8568130   0.8391824   0.8583802  24.8910121  24.8163263
  24.8795280  24.8894071  24.9358444  24.9417088  24.8864331  24.9266875
  24.9470168  24.7127236  24.9325609  24.9374981  24.9233788  24.9605549
  24.8915893  24.8737767  24.9492141  24.7166540  24.8870286  24.7093928
  24.8975826  24.8812562  24.8626541  24.8869137   7.1875113   7.1306482
   7.1918150   7.1059312   7.1117122   7.1068764   7.1112857   7.0950061
   7.1899365   7.1079202   7.1839873   7.1235265   7.1816453   7.1138536
   7.1765556   7.1157992   7.1894161   7.1759944   7.1848058   7.1933793
   7.1148829   7.1968425   7.1229331   7.1834642   8.6656162   8.7188839
   8.6257234   8.6170475   8.6568774   8.6399088   8.6496492   8.6646569
   8.3906173   8.4383489   8.4041527   8.3934994   8.4110421   8.4555783
   8.4543787   8.4651659   8.4534937   8.4535840   8.4211387   8.4421854
   8.4614369   8.4266835   8.4483002   8.4379132   8.4268482   8.4577570
   8.4634471   8.4621232   8.3680170   8.4076641   8.3999934   8.3900735
   8.4059448   8.4537907   8.4230909   8.4103971   8.4458139   8.4711888
   8.4446093   8.4780623   8.4697872   8.4877006   8.4323167   8.4745301
   8.4694661   8.4423094   8.4428763   8.4424219   8.4392440   8.4913002
   8.5006779   8.4787165   8.4025354   8.4143175   8.4159278   8.4124971
   8.4608079   8.5063221   8.4793558   8.4762888   8.4905265   8.5187779
   8.5022307   8.5188616   8.5263873   8.5286851   8.4804314   8.5354715
   8.5130407   8.4825142   8.4794872   8.4840495   8.4929857   8.5243576
   8.5430215   8.5314304   8.4527680   8.4618145   8.4873509   8.4652034
   8.4313089   8.4809520   8.4547388   8.4478028   8.4689818   8.4955942
   8.4758940   8.4971920   8.5010994   8.5018849   8.4593166   8.4932748
   8.5013440   8.4681288   8.4908395   8.4699243   8.4652387   8.5040116
   8.5018162   8.5053184   8.4339199   8.4530617   8.4692002   8.4443230
   8.3989515   8.4131398   8.1109515   8.1974064   9.4444354   9.4620328
   9.4684130   9.4850549   9.4297470   9.4091429   9.3925165   9.4025003
   5.4406678   5.4754322   5.4600746   5.4654288   6.2471468   6.2419393
   6.2459524   6.2455841   6.2395525   6.2405468   6.2452681   6.2452382
   6.2333285   6.2484659   6.2381784   6.2400598   6.2350018   6.2474856
   6.2384216   6.2520460   6.2402488   6.2464244   6.2376601   6.2390716
   5.4506164   5.4545377   5.4684163   5.4748130   5.4421103   5.4723528
   5.4236164   5.4462955   5.4610668   5.4484711   5.4616694   5.4334888
   5.4561452   5.4710442   5.4567348   5.4626949   5.9016211   5.8517792
   5.8978123   5.8683450   5.8463361   5.8536704   5.8399933   5.8634696
   5.8955868   5.8639826   5.8990827   5.8474339   5.8790497   5.8510683
   5.8844874   5.8488424   5.8903404   5.8959997   5.9029439   5.8823844
   5.8521627   5.8931608   5.8556726   5.9004165   5.9398838   5.8930439
   5.9193427   5.8790096   5.8973750   5.9299130   5.9117701   5.9310962
   5.8750528   5.9074610   5.8832131   5.9253642   5.8854344   5.9339393
   5.8927564   5.9389978   5.8963834   5.8837831   5.8888183   5.8801588
   5.9153255   5.9400415   5.8837569   5.9175867   6.2594627   6.2508725
   6.2500890   6.2578530   6.2411946   6.2404756   6.2513339   6.2458621
   6.2491865   6.2457106   6.2509203   6.2458260   6.2417444   6.2506882
   6.2548386   6.2504043   6.2543931   6.2574121   6.2442825   6.2548592
   6.2578927   6.2498154   6.2601701   6.2575462   5.4593333   5.4646039
   5.4747107   5.4575845   5.4619692   5.4539987   5.4462658   5.4693502
   5.4564584   5.4228687   5.4837638   5.4354206   5.4618264   5.4588060
   5.4666027   5.4461720   5.4668247   5.4473765   5.4659349   5.4314328
   5.4685128   5.4647278   5.4741841   5.4477859   5.4755520   5.4631095
   5.4375249   5.4721375   6.2665325   6.2416237   6.2534329   6.2505012
   5.9293470   5.8745194   5.9227040   5.8594402   5.8536635   5.8759628
   5.8857586   5.9022200   5.9356426   5.8554758   5.9407538   5.8658754
   5.9316711   5.8636647   5.9430524   5.8744132   5.9462379   5.9272803
   5.9363556   5.9156657
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1019113  -0.0291820  -0.1118359  -0.0282836  -0.0025760  -0.0683663
  -0.0030097  -0.0772063  -0.0955660  -0.0541131  -0.0644166  -0.0607944
   0.0103620  -0.0565250  -0.0008685  -0.0685221   0.0060307  -0.0953732
   0.0119455  -0.0802511   0.0013997   0.0030448   0.0099856   0.0006685
  -0.0660061   0.0065078  -0.0845992   0.0092242  -0.0009347  -0.0010584
  -0.0005706  -0.0008796  -0.0006778   0.0011635  -0.0005410   0.0009242
   0.0021345  -0.0006440   0.0015947  -0.0003871   0.0032160   0.0000929
   0.0038931  -0.0000484   0.0017397   0.0005083   0.0022531   0.0005856
  -0.0003732   0.0025882   0.0000184   0.0028499   0.0020243  -0.0003838
   0.0018610  -0.0002163  -0.0002540   0.0014493  -0.0003166   0.0011318
   0.0002685   0.0025569   0.0004169   0.0021098  -0.0013389   0.0009896
  -0.0015713   0.0011765   0.0001574   0.0002350   0.0009760   0.0003500
  -0.0004588  -0.0005372   0.0000496  -0.0004122   0.0000425   0.0044573
   0.0002140   0.0042131   0.0036296   0.0049802   0.0034173   0.0057262
   0.0013445   0.0022023   0.0019433   0.0029560   0.0018456   0.0049512
   0.0019299   0.0046219   0.0015079   0.0002430   0.0013063  -0.0000974
   0.0045484   0.0028242   0.0044192   0.0026252   1.4004218   3.3135116
   1.4066508   1.2723453   0.8223215   1.7348961   1.3880241   1.7316078
   1.8281222   4.2104277   0.9967673   1.8319153   1.5915085   0.8038733
   1.5667415   1.3818953   0.8517055   4.2335989   3.7553618   4.2255863
   1.3005847   1.2869852  -1.3875101   1.3413542  -0.0008204  -0.2430625
   0.0003385  -0.2449869  -0.2180343  -0.2796411  -0.2363090  -0.2776065
  -0.0133148  -0.2819151   0.0058528  -0.2653760  -0.0069435  -0.2133205
  -0.0129905  -0.2209058   0.0033959  -0.0000642  -0.0113806  -0.0002609
  -0.2513263  -0.0023026  -0.2358488  -0.0063758   0.1631531  -0.1215681
  -0.3859393  -0.4278129  -0.2723790   0.2699569  -0.0807817   0.1615094
  -0.0178052   0.0136054  -0.0140889  -0.0215986  -0.0209265  -0.0236500
  -0.0349026  -0.0114117  -0.0230488   0.0583389  -0.0287434  -0.0281200
  -0.0240930  -0.0236076  -0.0299861  -0.0344991  -0.0145098   0.0856016
   0.0223792   0.0678016  -0.0113061  -0.0237495   0.0228026  -0.0066000
  -0.0155730   0.0248647  -0.0230194  -0.0285608  -0.0070234  -0.0273706
  -0.0338490  -0.0168339  -0.0354763   0.1048759  -0.0275401  -0.0299219
  -0.0305976  -0.0031095  -0.0142683  -0.0273136  -0.0217618   0.0777179
   0.0173839   0.0866604  -0.0171963  -0.0150305   0.0311331  -0.0148850
  -0.0513628  -0.0152498  -0.0390194  -0.0152221  -0.0205007  -0.0408853
  -0.0762781  -0.0314520  -0.0590374   0.1416543  -0.0219501  -0.0321825
  -0.0586700  -0.0111276  -0.0646800  -0.0730431  -0.0121621   0.1047648
   0.0061616   0.1227928  -0.0484713  -0.0464233   0.0733975  -0.0321411
   0.0044667  -0.0062961  -0.0338227  -0.0357317  -0.0167055  -0.0330432
  -0.0325256  -0.0209333  -0.0240985   0.0869255  -0.0278374  -0.0300193
  -0.0382474  -0.0161315  -0.0344215  -0.0421696  -0.0081259   0.0850569
   0.0142212   0.0869129   0.0059983  -0.0053865   0.0272530  -0.0166044
   1.2598809   1.1796970   1.6532766   1.5341574   0.2266545  -0.1679780
  -0.1712715  -0.2061347  -0.3525390  -0.2375395  -0.2958366  -0.1958794
   0.0027091   0.0026021  -0.0035784  -0.0029566   0.0014807   0.0066158
  -0.0120208  -0.0019176  -0.0094362   0.0159239  -0.0047844   0.0175041
   0.0081219   0.0002505   0.0034259   0.0001501   0.0056726   0.0120309
   0.0059009  -0.0032156   0.0050313   0.0032586   0.0086081  -0.0002026
   0.0074184  -0.0083653   0.0063849   0.0010543   0.0004591  -0.0048470
   0.0004007  -0.0017360  -0.0003336  -0.0016824  -0.0024122  -0.0018874
   0.0001497   0.0008625   0.0000231  -0.0001580   0.0028383  -0.0393966
   0.0038950  -0.0416785  -0.0300910  -0.0530550  -0.0405610  -0.0526196
  -0.0085553  -0.0421285  -0.0013496  -0.0340842  -0.0066692  -0.0517048
  -0.0087448  -0.0463813  -0.0025989   0.0002674  -0.0088866   0.0012180
  -0.0451651  -0.0070578  -0.0455163  -0.0084563  -0.0089658  -0.0395756
  -0.0105419  -0.0412190   0.0042568  -0.0099595   0.0024389  -0.0022740
  -0.0402436  -0.0103666  -0.0439919  -0.0070507  -0.0262994  -0.0004199
  -0.0310715  -0.0092769  -0.0485236  -0.0425786  -0.0490583  -0.0459226
  -0.0438977   0.0038676  -0.0411324   0.0036960   0.0095236   0.0110728
   0.0137788   0.0090146  -0.0050593   0.0059084   0.0013442   0.0066427
   0.0000017   0.0223947   0.0060508   0.0070593   0.0050026   0.0046001
   0.0070303   0.0130474   0.0275706   0.0115080   0.0294580   0.0069629
   0.0019392  -0.0109550   0.0140277  -0.0108691  -0.0051238  -0.0029461
   0.0061630  -0.0008896   0.0057994   0.0013758   0.0076313  -0.0043512
   0.0081989   0.0041311   0.0039605   0.0077438   0.0032811  -0.0066997
   0.0024157   0.0029062  -0.0004127   0.0055208   0.0031054   0.0052212
  -0.0031140   0.0023064   0.0022963   0.0027271  -0.0004416   0.0007099
  -0.0014052   0.0056770   0.0059954   0.0128300   0.0068688   0.0199332
   0.0047513  -0.1002314   0.0046850  -0.1048983  -0.1004908  -0.1014561
  -0.0888546  -0.1147810  -0.0152710  -0.0643673  -0.0122007  -0.0751678
  -0.0222049  -0.1239863  -0.0230983  -0.1066897  -0.0142443   0.0024942
  -0.0171640   0.0025115
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      282.79 TCPU      274.52
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      292.27 TCPU      283.91
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      294.56 TCPU      286.19
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980373022   1455.9980048972
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      299.34 TCPU      290.93
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  11 ETOT(AU) -4.791867301685E+04 DETOT -4.40E-03 tst  1.13E-03 PX  4.03E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      300.48 TCPU      292.07
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      305.60 TCPU      297.10
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1908616E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.8117579E-01 AU
 DIRECT ENERGY BAND GAP:  -2.4576 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1624797E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.5693552E-01 AU
 DIRECT ENERGY BAND GAP:  -2.5703 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      305.60 TCPU      297.10
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      305.83 TCPU      297.33
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      306.76 TCPU      298.25
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      306.76 TCPU      298.25
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8580927   5.9261365   5.8646850   5.9342635   5.9953843   5.9706206
   6.0023412   5.9759834   5.9741671   5.9786492   5.9802157   5.9804024
   5.9989250   5.9716612   6.0052185   5.9660216   5.9992389   5.9765488
   5.9927631   5.9805795   5.9936828   5.9998628   6.0002630   5.9887439
   5.9749704   5.9928909   5.9692812   5.9988152   0.9161690   0.8586709
   0.9027824   0.8888273   0.8639246   0.8576672   0.8529552   0.8637747
   0.9013589   0.8862871   0.8998559   0.8681021   0.8832890   0.8646999
   0.8916226   0.8591057   0.8986226   0.9065594   0.9073969   0.8943182
   0.8804790   0.9010646   0.8714851   0.9194686   0.9155191   0.8623982
   0.8924692   0.8610233   0.8743799   0.8979249   0.8978007   0.8961342
   0.8443664   0.8680070   0.8505384   0.8844499   0.8621659   0.8934697
   0.8739133   0.9007706   0.8537993   0.8420005   0.8390938   0.8455810
   0.8835068   0.9128239   0.8500686   0.8915823   0.8574159   0.8398264
   0.8530521   0.8338861   0.8585790   0.8694075   0.8831677   0.8835545
   0.8933664   0.8700113   0.8758749   0.8662158   0.9039190   0.8669998
   0.9102235   0.8616001   0.8950109   0.8890180   0.8999078   0.8973716
   0.8334015   0.8567928   0.8387347   0.8584129  24.8912193  24.8165007
  24.8796153  24.8896179  24.9364168  24.9419348  24.8864088  24.9268612
  24.9470667  24.7129990  24.9325418  24.9377069  24.9233346  24.9607134
  24.8928355  24.8743870  24.9494391  24.7067836  24.8869507  24.7082958
  24.8974457  24.8813580  24.8629416  24.8869378   7.1877746   7.1298317
   7.1914146   7.1065739   7.1116584   7.1064149   7.1105044   7.0952055
   7.1894663   7.1079767   7.1837283   7.1227714   7.1809096   7.1131592
   7.1769278   7.1145994   7.1893317   7.1765810   7.1846259   7.1931541
   7.1149384   7.1963548   7.1228024   7.1834632   8.6653859   8.7180718
   8.6255231   8.6166285   8.6567096   8.6396968   8.6505624   8.6645709
   8.3905268   8.4373565   8.4041560   8.3940353   8.4120549   8.4557466
   8.4548721   8.4650481   8.4531331   8.4546946   8.4216427   8.4430741
   8.4606364   8.4275550   8.4471841   8.4389225   8.4262782   8.4578066
   8.4632342   8.4621427   8.3705350   8.4071294   8.4000747   8.3894473
   8.4053010   8.4532749   8.4222431   8.4109296   8.4452350   8.4709963
   8.4447142   8.4774273   8.4703028   8.4867091   8.4339896   8.4736400
   8.4701925   8.4420044   8.4453650   8.4422058   8.4395776   8.4919037
   8.5006464   8.4795896   8.4031654   8.4144940   8.4161982   8.4124390
   8.4616004   8.5057399   8.4791820   8.4763061   8.4898638   8.5188526
   8.5023373   8.5193765   8.5264051   8.5284997   8.4819037   8.5352883
   8.5128237   8.4823150   8.4803334   8.4843285   8.4933649   8.5256922
   8.5427581   8.5309472   8.4522390   8.4617175   8.4872773   8.4656524
   8.4312626   8.4803227   8.4551523   8.4469264   8.4694741   8.4954817
   8.4748361   8.4976982   8.5008136   8.5019608   8.4603538   8.4930840
   8.5011421   8.4688368   8.4907694   8.4700994   8.4648097   8.5049858
   8.5020220   8.5049533   8.4355901   8.4533185   8.4686555   8.4447754
   8.3961901   8.4065599   8.1116330   8.1964436   9.4445209   9.4615199
   9.4683411   9.4835395   9.4308484   9.4091579   9.3924582   9.4036251
   5.4409892   5.4754344   5.4599322   5.4657355   6.2468838   6.2424559
   6.2458032   6.2459929   6.2403183   6.2407258   6.2453004   6.2447007
   6.2332059   6.2489745   6.2380441   6.2409675   6.2350374   6.2475817
   6.2386004   6.2522081   6.2402043   6.2463035   6.2374954   6.2394258
   5.4502897   5.4545250   5.4679323   5.4749897   5.4417127   5.4723308
   5.4239594   5.4465726   5.4610813   5.4487912   5.4616483   5.4331374
   5.4558909   5.4710803   5.4565532   5.4628143   5.9014334   5.8528835
   5.8978359   5.8679959   5.8461158   5.8535630   5.8415581   5.8633603
   5.8953997   5.8638443   5.8982040   5.8489988   5.8787263   5.8510894
   5.8835425   5.8492754   5.8903730   5.8957790   5.9025116   5.8824303
   5.8528612   5.8929329   5.8557976   5.8996774   5.9385993   5.8933441
   5.9189033   5.8806049   5.8984266   5.9292671   5.9115863   5.9306983
   5.8760295   5.9069254   5.8835459   5.9234668   5.8864184   5.9328992
   5.8937332   5.9379387   5.8956741   5.8851398   5.8893891   5.8806451
   5.9146345   5.9392797   5.8848856   5.9181398   6.2591408   6.2511327
   6.2497925   6.2585262   6.2417856   6.2403499   6.2517033   6.2455289
   6.2495311   6.2457727   6.2510680   6.2456437   6.2426367   6.2503249
   6.2552662   6.2499427   6.2543680   6.2570254   6.2440069   6.2554787
   6.2583365   6.2494996   6.2605308   6.2575090   5.4593369   5.4640167
   5.4746850   5.4573264   5.4616972   5.4536472   5.4463102   5.4695648
   5.4564470   5.4228177   5.4832295   5.4351851   5.4617643   5.4588341
   5.4666380   5.4461005   5.4667819   5.4475769   5.4660888   5.4312505
   5.4685213   5.4646355   5.4742385   5.4475017   5.4748098   5.4630624
   5.4374932   5.4723369   6.2664709   6.2414551   6.2536089   6.2500348
   5.9292158   5.8751671   5.9228364   5.8606031   5.8561756   5.8765330
   5.8876540   5.9021111   5.9348875   5.8582922   5.9399931   5.8693371
   5.9293826   5.8656121   5.9404608   5.8766827   5.9448422   5.9261229
   5.9354753   5.9153940
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1032369  -0.0272715  -0.1140805  -0.0264090  -0.0025026  -0.0678997
  -0.0029269  -0.0771938  -0.0961536  -0.0546669  -0.0622976  -0.0602849
   0.0097939  -0.0566159  -0.0008733  -0.0673780   0.0054871  -0.0950264
   0.0111616  -0.0792831   0.0012581   0.0031995   0.0094729   0.0005910
  -0.0648412   0.0062853  -0.0855578   0.0088500  -0.0008893  -0.0008920
  -0.0005413  -0.0007583  -0.0004861   0.0011459  -0.0003138   0.0009449
   0.0019086  -0.0004266   0.0014073  -0.0001623   0.0028014   0.0002740
   0.0034318   0.0001705   0.0015131   0.0004814   0.0020352   0.0005441
  -0.0002730   0.0022501   0.0001296   0.0024771   0.0017908  -0.0003055
   0.0016440  -0.0001311  -0.0002334   0.0013062  -0.0003464   0.0009963
   0.0003905   0.0022906   0.0005375   0.0018674  -0.0012132   0.0008741
  -0.0014347   0.0010300   0.0001627   0.0003951   0.0009830   0.0004875
  -0.0003248  -0.0005121   0.0001288  -0.0003897   0.0000558   0.0046210
   0.0002255   0.0043797   0.0039183   0.0050031   0.0036246   0.0057359
   0.0012610   0.0023807   0.0018006   0.0031329   0.0016724   0.0051846
   0.0017591   0.0048351   0.0013854   0.0001959   0.0012125  -0.0001102
   0.0046847   0.0026200   0.0045995   0.0024294   1.4000360   3.3103602
   1.4017206   1.2719573   0.8196853   1.7348662   1.3866982   1.7315818
   1.8280898   4.2095008   0.9882495   1.8305750   1.5916607   0.8036627
   1.5624708   1.3808050   0.8511228   4.2347592   3.7549026   4.2242541
   1.3021194   1.2866809  -1.3868506   1.3409947  -0.0009621  -0.2431075
   0.0002026  -0.2444678  -0.2176812  -0.2789268  -0.2384267  -0.2780390
  -0.0123990  -0.2804827   0.0060783  -0.2652493  -0.0058687  -0.2141958
  -0.0117191  -0.2223835   0.0037438   0.0000366  -0.0105237   0.0000176
  -0.2521890  -0.0015987  -0.2348214  -0.0055263   0.1632266  -0.1194534
  -0.3869802  -0.4284850  -0.2726489   0.2693084  -0.0722445   0.1627763
  -0.0177104   0.0129459  -0.0137575  -0.0215421  -0.0210843  -0.0234922
  -0.0340995  -0.0112141  -0.0229686   0.0574576  -0.0283989  -0.0280145
  -0.0243252  -0.0233339  -0.0309433  -0.0339737  -0.0145111   0.0864051
   0.0225248   0.0679959  -0.0110071  -0.0238400   0.0225122  -0.0067252
  -0.0156529   0.0245129  -0.0230586  -0.0282441  -0.0068682  -0.0272004
  -0.0338767  -0.0169870  -0.0345338   0.1061571  -0.0265073  -0.0304794
  -0.0299403  -0.0031118  -0.0140997  -0.0277502  -0.0216622   0.0779515
   0.0174736   0.0859615  -0.0171015  -0.0148994   0.0308604  -0.0147290
  -0.0501034  -0.0147254  -0.0387191  -0.0149886  -0.0206605  -0.0404234
  -0.0745052  -0.0308209  -0.0582223   0.1419338  -0.0208936  -0.0318340
  -0.0590578  -0.0113300  -0.0659672  -0.0731198  -0.0117720   0.1060350
   0.0059886   0.1244698  -0.0497360  -0.0469157   0.0732203  -0.0318460
   0.0043649  -0.0060988  -0.0330479  -0.0365982  -0.0162249  -0.0331126
  -0.0335883  -0.0206223  -0.0240691   0.0869119  -0.0271502  -0.0304407
  -0.0379322  -0.0157481  -0.0343422  -0.0420369  -0.0082010   0.0844892
   0.0144547   0.0875841   0.0064336  -0.0051216   0.0273457  -0.0162606
   1.2602426   1.1816257   1.6534656   1.5351151   0.2259353  -0.1686363
  -0.1711149  -0.2039420  -0.3488729  -0.2377952  -0.2964509  -0.1979987
   0.0017596   0.0025695  -0.0035460  -0.0032146   0.0016140   0.0076271
  -0.0118133  -0.0010629  -0.0081016   0.0160133  -0.0029766   0.0176805
   0.0077124   0.0011515   0.0029119   0.0012805   0.0046884   0.0131983
   0.0046609  -0.0017051   0.0044465   0.0033741   0.0080849  -0.0002306
   0.0071014  -0.0084525   0.0062184   0.0011526   0.0003002  -0.0048459
  -0.0003459  -0.0018451  -0.0003069  -0.0023824  -0.0024951  -0.0019934
   0.0001369   0.0008375   0.0000293  -0.0001837   0.0027773  -0.0395143
   0.0038273  -0.0417763  -0.0300577  -0.0528671  -0.0411601  -0.0528907
  -0.0082179  -0.0424109  -0.0013070  -0.0342679  -0.0063670  -0.0519012
  -0.0084211  -0.0470895  -0.0024831   0.0001106  -0.0086491   0.0012837
  -0.0458685  -0.0068427  -0.0456755  -0.0081460  -0.0085603  -0.0396983
  -0.0100414  -0.0417375   0.0045267  -0.0095616   0.0025118  -0.0021353
  -0.0408293  -0.0097575  -0.0444324  -0.0066975  -0.0265927  -0.0003489
  -0.0317803  -0.0088935  -0.0485630  -0.0435783  -0.0491539  -0.0462712
  -0.0446727   0.0037930  -0.0415339   0.0036643   0.0081742   0.0119144
   0.0126317   0.0102465  -0.0051746   0.0053601   0.0013004   0.0059539
   0.0018741   0.0214038   0.0077068   0.0058160   0.0060147   0.0039701
   0.0082259   0.0125348   0.0275953   0.0133817   0.0297092   0.0084396
   0.0029286  -0.0107800   0.0150490  -0.0107495  -0.0051373  -0.0029206
   0.0060004  -0.0008842   0.0057119   0.0012586   0.0074804  -0.0043720
   0.0080445   0.0041542   0.0039044   0.0077487   0.0033454  -0.0066735
   0.0025223   0.0028810  -0.0003856   0.0049326   0.0031413   0.0051289
  -0.0031036   0.0022393   0.0022514   0.0026645  -0.0005132   0.0006551
  -0.0014005   0.0057161   0.0073217   0.0117381   0.0075551   0.0190865
   0.0046172  -0.1018375   0.0045180  -0.1066712  -0.1034164  -0.1019270
  -0.0904446  -0.1147652  -0.0144868  -0.0664214  -0.0111528  -0.0767131
  -0.0206638  -0.1262486  -0.0215685  -0.1087269  -0.0131727   0.0028223
  -0.0163454   0.0026264
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      306.83 TCPU      298.30
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      316.32 TCPU      307.71
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      318.61 TCPU      309.98
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980372018   1455.9980048310
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      323.38 TCPU      314.73
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  12 ETOT(AU) -4.791867637892E+04 DETOT -3.36E-03 tst  1.04E-03 PX  3.13E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      324.53 TCPU      315.86
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      329.69 TCPU      320.94
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1933416E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.7863557E-01 AU
 DIRECT ENERGY BAND GAP:  -2.3210 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1665192E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.5388821E-01 AU
 DIRECT ENERGY BAND GAP:  -2.3774 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      329.70 TCPU      320.95
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      329.85 TCPU      321.09
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      330.78 TCPU      322.02
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      330.78 TCPU      322.02
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8592855   5.9248365   5.8651144   5.9326982   5.9952768   5.9702119
   6.0023983   5.9753490   5.9736624   5.9784925   5.9796727   5.9800985
   5.9993931   5.9707132   6.0056265   5.9652394   6.0009612   5.9758619
   5.9941041   5.9799601   5.9943407   5.9999510   6.0009955   5.9891559
   5.9746909   5.9940143   5.9689181   5.9998576   0.9162640   0.8591393
   0.9028069   0.8888255   0.8638659   0.8575915   0.8535907   0.8640363
   0.9012142   0.8863269   0.8995768   0.8687171   0.8826858   0.8648726
   0.8910154   0.8593624   0.8985887   0.9065751   0.9070961   0.8943161
   0.8806835   0.9006556   0.8715557   0.9191631   0.9152366   0.8622916
   0.8921859   0.8611742   0.8744284   0.8977755   0.8974829   0.8960146
   0.8444368   0.8674710   0.8505704   0.8839807   0.8623717   0.8934091
   0.8742448   0.9008220   0.8537762   0.8427967   0.8393284   0.8456651
   0.8836651   0.9129078   0.8504643   0.8917824   0.8575940   0.8397466
   0.8530516   0.8338538   0.8585157   0.8693848   0.8835534   0.8837934
   0.8935071   0.8700063   0.8762679   0.8668378   0.9036577   0.8671492
   0.9100746   0.8620475   0.8950263   0.8886376   0.8997094   0.8970286
   0.8337415   0.8566997   0.8383628   0.8583416  24.8914079  24.8167094
  24.8798494  24.8897951  24.9367115  24.9421724  24.8865286  24.9270527
  24.9470188  24.7131566  24.9327114  24.9378327  24.9232928  24.9607429
  24.8929618  24.8746234  24.9496753  24.7015455  24.8868768  24.7080057
  24.8974030  24.8814790  24.8632136  24.8869705   7.1879274   7.1292522
   7.1911216   7.1069304   7.1115026   7.1060519   7.1097887   7.0953249
   7.1891857   7.1079882   7.1835756   7.1223443   7.1804324   7.1125582
   7.1773218   7.1136450   7.1893471   7.1769914   7.1844827   7.1930295
   7.1149534   7.1961222   7.1228407   7.1835228   8.6651598   8.7169578
   8.6252061   8.6162237   8.6565277   8.6395877   8.6507914   8.6643404
   8.3904242   8.4366013   8.4042098   8.3944830   8.4129449   8.4558815
   8.4553203   8.4648973   8.4528352   8.4555142   8.4220088   8.4437798
   8.4600596   8.4281534   8.4463717   8.4396352   8.4259068   8.4579195
   8.4630786   8.4622976   8.3722106   8.4067182   8.4001318   8.3888963
   8.4047581   8.4528422   8.4216120   8.4113974   8.4450066   8.4709213
   8.4449101   8.4769107   8.4706838   8.4859515   8.4352987   8.4729405
   8.4707788   8.4416570   8.4469814   8.4419143   8.4398534   8.4923239
   8.5005977   8.4803083   8.4036497   8.4146097   8.4164771   8.4124105
   8.4621991   8.5053310   8.4791049   8.4762700   8.4894330   8.5189467
   8.5025499   8.5198924   8.5263998   8.5282984   8.4831194   8.5351450
   8.5126533   8.4820495   8.4807413   8.4844588   8.4937071   8.5266318
   8.5425177   8.5304657   8.4517836   8.4616218   8.4872915   8.4661513
   8.4312530   8.4799106   8.4556186   8.4461641   8.4699451   8.4953719
   8.4739988   8.4981764   8.5005465   8.5020326   8.4611266   8.4929121
   8.5009574   8.4693739   8.4907015   8.4701718   8.4645283   8.5058294
   8.5022738   8.5046576   8.4365864   8.4535173   8.4681923   8.4451705
   8.3940593   8.4014705   8.1121467   8.1957491   9.4445658   9.4610206
   9.4682521   9.4822529   9.4317505   9.4092038   9.3924037   9.4046365
   5.4411501   5.4753638   5.4598214   5.4658113   6.2466949   6.2427719
   6.2457115   6.2462283   6.2408173   6.2409172   6.2450990   6.2442593
   6.2332384   6.2490882   6.2381394   6.2412846   6.2352968   6.2474392
   6.2389606   6.2520575   6.2402929   6.2460352   6.2374563   6.2396718
   5.4501056   5.4544445   5.4676176   5.4749884   5.4414838   5.4722739
   5.4241613   5.4467094   5.4610676   5.4489461   5.4616740   5.4329000
   5.4557775   5.4711106   5.4564798   5.4629149   5.9013108   5.8537892
   5.8978001   5.8677713   5.8459869   5.8534674   5.8428562   5.8631984
   5.8952468   5.8638259   5.8975283   5.8503871   5.8784945   5.8511173
   5.8828204   5.8496611   5.8903814   5.8955532   5.9021620   5.8824425
   5.8536079   5.8927251   5.8558659   5.8990727   5.9376342   5.8935910
   5.9185804   5.8819711   5.8992842   5.9287463   5.9115197   5.9304164
   5.8768408   5.9066813   5.8838283   5.9219732   5.8871639   5.9320577
   5.8946295   5.9370867   5.8950330   5.8860641   5.8898256   5.8810351
   5.9140334   5.9386329   5.8857428   5.9185695   6.2591026   6.2512853
   6.2497851   6.2588716   6.2423449   6.2404248   6.2519706   6.2453439
   6.2496440   6.2460434   6.2510462   6.2457673   6.2430831   6.2501613
   6.2550050   6.2496498   6.2543492   6.2562597   6.2437952   6.2557513
   6.2585565   6.2492950   6.2606363   6.2574037   5.4593481   5.4636157
   5.4746786   5.4571728   5.4615291   5.4534019   5.4464729   5.4697148
   5.4564713   5.4228188   5.4828051   5.4351330   5.4616492   5.4588926
   5.4665956   5.4460942   5.4667386   5.4474451   5.4661300   5.4310933
   5.4683822   5.4645421   5.4742148   5.4473659   5.4742683   5.4630280
   5.4374199   5.4723834   6.2659734   6.2414988   6.2536376   6.2498277
   5.9291053   5.8757095   5.9229499   5.8616176   5.8583367   5.8769953
   5.8892815   5.9019387   5.9341364   5.8605594   5.9391700   5.8719736
   5.9275616   5.8670605   5.9383785   5.8783310   5.9437167   5.9254066
   5.9348150   5.9153480
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1044657  -0.0255068  -0.1162002  -0.0246727  -0.0024386  -0.0674437
  -0.0028533  -0.0771534  -0.0966138  -0.0551775  -0.0602926  -0.0598108
   0.0092821  -0.0567046  -0.0008668  -0.0662872   0.0050268  -0.0946552
   0.0104719  -0.0783338   0.0011368   0.0033453   0.0090162   0.0005239
  -0.0637281   0.0060855  -0.0864531   0.0085126  -0.0008487  -0.0007534
  -0.0005161  -0.0006569  -0.0003286   0.0011275  -0.0001235   0.0009653
   0.0017091  -0.0002468   0.0012437   0.0000298   0.0024412   0.0004250
   0.0030227   0.0003555   0.0013136   0.0004601   0.0018442   0.0005080
  -0.0001830   0.0019547   0.0002207   0.0021460   0.0015832  -0.0002396
   0.0014528  -0.0000563  -0.0002187   0.0011791  -0.0003729   0.0008776
   0.0004930   0.0020545   0.0006399   0.0016532  -0.0011041   0.0007728
  -0.0013125   0.0008979   0.0001679   0.0005354   0.0009895   0.0006035
  -0.0002053  -0.0004896   0.0001968  -0.0003701   0.0000678   0.0047706
   0.0002357   0.0045325   0.0041802   0.0050262   0.0038075   0.0057435
   0.0011865   0.0025464   0.0016720   0.0032933   0.0015188   0.0053959
   0.0016065   0.0050241   0.0012764   0.0001524   0.0011288  -0.0001214
   0.0048084   0.0024376   0.0047671   0.0022537   1.3997889   3.3074615
   1.3970667   1.2717023   0.8174136   1.7349501   1.3856070   1.7316170
   1.8281156   4.2087656   0.9806142   1.8293584   1.5919159   0.8036049
   1.5582536   1.3797873   0.8506384   4.2346018   3.7545187   4.2227937
   1.3037757   1.2864480  -1.3861174   1.3407313  -0.0010891  -0.2431382
   0.0000806  -0.2439715  -0.2173285  -0.2782546  -0.2404217  -0.2784457
  -0.0115843  -0.2790062   0.0062385  -0.2650725  -0.0049848  -0.2150317
  -0.0106538  -0.2238002   0.0040148   0.0001207  -0.0097757   0.0002736
  -0.2530010  -0.0010077  -0.2337700  -0.0048004   0.1632647  -0.1175639
  -0.3879922  -0.4291730  -0.2729680   0.2686290  -0.0635392   0.1641172
  -0.0176318   0.0123319  -0.0134540  -0.0214821  -0.0212332  -0.0233580
  -0.0333615  -0.0110393  -0.0229050   0.0566997  -0.0280778  -0.0279247
  -0.0245447  -0.0230760  -0.0318448  -0.0334813  -0.0145211   0.0871906
   0.0226389   0.0681616  -0.0107673  -0.0239316   0.0222325  -0.0068613
  -0.0157400   0.0241779  -0.0230977  -0.0279622  -0.0067133  -0.0270464
  -0.0338898  -0.0171390  -0.0336727   0.1072719  -0.0255599  -0.0310160
  -0.0293588  -0.0031209  -0.0139773  -0.0281762  -0.0215767   0.0783431
   0.0175568   0.0853630  -0.0170137  -0.0147864   0.0305974  -0.0145936
  -0.0489688  -0.0142267  -0.0384479  -0.0147849  -0.0208141  -0.0400083
  -0.0728601  -0.0302612  -0.0574812   0.1421963  -0.0198995  -0.0315190
  -0.0594227  -0.0115337  -0.0672166  -0.0731866  -0.0114069   0.1074142
   0.0057829   0.1260388  -0.0509265  -0.0473827   0.0730453  -0.0315750
   0.0042509  -0.0059140  -0.0323400  -0.0374295  -0.0157853  -0.0331835
  -0.0346338  -0.0203399  -0.0240443   0.0868620  -0.0264972  -0.0308498
  -0.0376500  -0.0153948  -0.0342483  -0.0419271  -0.0082804   0.0841477
   0.0146891   0.0882115   0.0068265  -0.0048812   0.0274120  -0.0159467
   1.2604325   1.1831191   1.6537052   1.5358849   0.2252440  -0.1693286
  -0.1709794  -0.2018171  -0.3455302  -0.2380380  -0.2970475  -0.2000713
   0.0009047   0.0025520  -0.0035229  -0.0034568   0.0017342   0.0085707
  -0.0116234  -0.0002542  -0.0068314   0.0160941  -0.0013011   0.0178462
   0.0073250   0.0020158   0.0024398   0.0023316   0.0037775   0.0142988
   0.0035191  -0.0002818   0.0039022   0.0034723   0.0075952  -0.0002615
   0.0067848  -0.0085486   0.0060449   0.0012667   0.0001335  -0.0048429
  -0.0009953  -0.0019432  -0.0002876  -0.0030134  -0.0025753  -0.0020884
   0.0001139   0.0008072   0.0000257  -0.0002142   0.0027196  -0.0396498
   0.0037615  -0.0418923  -0.0300413  -0.0526940  -0.0417710  -0.0531475
  -0.0078964  -0.0426764  -0.0012651  -0.0344796  -0.0060802  -0.0521076
  -0.0081092  -0.0477847  -0.0023734  -0.0000487  -0.0084204   0.0013460
  -0.0465617  -0.0066321  -0.0458294  -0.0078444  -0.0081758  -0.0398260
  -0.0095666  -0.0422606   0.0047782  -0.0091880   0.0025791  -0.0020079
  -0.0414102  -0.0091975  -0.0448707  -0.0063676  -0.0268703  -0.0002828
  -0.0324626  -0.0085320  -0.0486025  -0.0445197  -0.0492506  -0.0466045
  -0.0454149   0.0037208  -0.0419318   0.0036353   0.0069193   0.0127081
   0.0115611   0.0113921  -0.0052895   0.0048477   0.0012555   0.0053125
   0.0036226   0.0204799   0.0092564   0.0046641   0.0069752   0.0033847
   0.0093617   0.0120543   0.0276255   0.0151382   0.0299340   0.0098510
   0.0038794  -0.0106198   0.0160152  -0.0106421  -0.0051557  -0.0028995
   0.0058431  -0.0008912   0.0056227   0.0011485   0.0072996  -0.0043985
   0.0079129   0.0041656   0.0038640   0.0077319   0.0034188  -0.0066616
   0.0026487   0.0028354  -0.0003561   0.0044119   0.0031793   0.0050450
  -0.0030782   0.0021751   0.0022253   0.0025879  -0.0005833   0.0006082
  -0.0014009   0.0057592   0.0085780   0.0107208   0.0082068   0.0183043
   0.0044926  -0.1033244   0.0043597  -0.1083163  -0.1060772  -0.1023846
  -0.0918576  -0.1147398  -0.0137560  -0.0683421  -0.0101907  -0.0781168
  -0.0192419  -0.1283051  -0.0201591  -0.1105763  -0.0121901   0.0031319
  -0.0155834   0.0027342
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      330.85 TCPU      322.07
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      340.35 TCPU      331.48
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      342.64 TCPU      333.76
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980370937   1455.9980047567
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      347.42 TCPU      338.51
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  13 ETOT(AU) -4.791867908537E+04 DETOT -2.71E-03 tst  9.75E-04 PX  2.45E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      348.56 TCPU      339.65
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      353.75 TCPU      344.74
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1952463E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.7661136E-01 AU
 DIRECT ENERGY BAND GAP:  -2.2141 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1697201E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.5144230E-01 AU
 DIRECT ENERGY BAND GAP:  -2.2238 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      353.75 TCPU      344.74
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      353.90 TCPU      344.89
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      354.83 TCPU      345.81
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      354.83 TCPU      345.81
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8601533   5.9237803   5.8654549   5.9314550   5.9951735   5.9699194
   6.0024445   5.9748744   5.9732994   5.9783797   5.9792704   5.9798645
   5.9997623   5.9700896   6.0059510   5.9646928   6.0022598   5.9753592
   5.9950651   5.9795351   5.9947950   5.9999607   6.0015450   5.9894402
   5.9744871   5.9948416   5.9686466   6.0006174   0.9163154   0.8595704
   0.9028199   0.8887815   0.8637966   0.8575260   0.8541636   0.8642292
   0.9010829   0.8863445   0.8993134   0.8693004   0.8822128   0.8649967
   0.8904542   0.8595980   0.8985439   0.9065886   0.9068518   0.8943112
   0.8809434   0.9003220   0.8716087   0.9188880   0.9149604   0.8622305
   0.8919411   0.8613937   0.8745045   0.8975991   0.8972360   0.8959333
   0.8445403   0.8670554   0.8505909   0.8834898   0.8625809   0.8933257
   0.8746105   0.9008136   0.8537005   0.8434677   0.8395497   0.8457562
   0.8837383   0.9129103   0.8508475   0.8919800   0.8577399   0.8396857
   0.8530596   0.8338772   0.8585975   0.8693902   0.8839817   0.8839681
   0.8935684   0.8701100   0.8765644   0.8674900   0.9033586   0.8673214
   0.9098682   0.8625050   0.8949998   0.8883425   0.8995177   0.8967792
   0.8340750   0.8565759   0.8380529   0.8582201  24.8915626  24.8168878
  24.8800581  24.8899008  24.9368201  24.9423694  24.8866632  24.9272133
  24.9468923  24.7132384  24.9328899  24.9378921  24.9232508  24.9606527
  24.8924433  24.8746010  24.9498678  24.6996387  24.8868022  24.7082106
  24.8973731  24.8815810  24.8634364  24.8869760   7.1880088   7.1289127
   7.1908981   7.1071626   7.1113615   7.1057879   7.1092430   7.0954023
   7.1890009   7.1081485   7.1834698   7.1222791   7.1800552   7.1121308
   7.1776083   7.1129758   7.1893822   7.1772591   7.1843295   7.1929542
   7.1150022   7.1959844   7.1230095   7.1835581   8.6649988   8.7157135
   8.6248049   8.6158460   8.6563546   8.6395778   8.6507843   8.6641325
   8.3903176   8.4360230   8.4042895   8.3948474   8.4136763   8.4559855
   8.4556970   8.4647238   8.4526138   8.4561173   8.4222935   8.4443222
   8.4596695   8.4285525   8.4457785   8.4401228   8.4256697   8.4580304
   8.4629663   8.4625063   8.3732661   8.4064147   8.4001759   8.3884360
   8.4043317   8.4524878   8.4211681   8.4118041   8.4449880   8.4709219
   8.4451433   8.4764889   8.4709636   8.4853975   8.4363027   8.4724095
   8.4712402   8.4413270   8.4479685   8.4416125   8.4400735   8.4925851
   8.5005365   8.4808839   8.4039973   8.4146843   8.4167308   8.4123862
   8.4626579   8.5050567   8.4790992   8.4762175   8.4891569   8.5190438
   8.5028044   8.5203405   8.5263929   8.5281073   8.4841012   8.5350369
   8.5125303   8.4817803   8.4808475   8.4845064   8.4940072   8.5272854
   8.5423045   8.5300173   8.4513946   8.4615411   8.4873394   8.4666279
   8.4312706   8.4796419   8.4560732   8.4455274   8.4703545   8.4952807
   8.4733374   8.4985839   8.5003263   8.5021149   8.4617156   8.4927734
   8.5008066   8.4697807   8.4906224   8.4701790   8.4643470   8.5065294
   8.5025164   8.5044090   8.4371191   8.4536725   8.4678127   8.4455110
   8.3924170   8.3974779   8.1124807   8.1952964   9.4446072   9.4605325
   9.4681648   9.4812191   9.4325490   9.4092678   9.3923511   9.4054383
   5.4412286   5.4752461   5.4597443   5.4657459   6.2465705   6.2429275
   6.2456572   6.2463374   6.2410915   6.2410895   6.2447608   6.2439182
   6.2333477   6.2489371   6.2383523   6.2411947   6.2356671   6.2471666
   6.2394022   6.2517259   6.2404585   6.2457339   6.2374986   6.2398354
   5.4500250   5.4543219   5.4674311   5.4748638   5.4413871   5.4721931
   5.4242949   5.4467513   5.4610391   5.4490288   5.4617267   5.4327690
   5.4557308   5.4711335   5.4564813   5.4629946   5.9012370   5.8545082
   5.8977297   5.8676547   5.8459547   5.8533904   5.8439035   5.8630187
   5.8951197   5.8639064   5.8970236   5.8515814   5.8783170   5.8511581
   5.8822818   5.8499970   5.8903739   5.8953487   5.9018850   5.8824347
   5.8543212   5.8925348   5.8559062   5.8985866   5.9369243   5.8937868
   5.9183421   5.8830920   5.8999449   5.9283412   5.9115327   5.9302226
   5.8774987   5.9066156   5.8840766   5.9208357   5.8877246   5.9314026
   5.8954102   5.9364188   5.8944910   5.8866683   5.8901424   5.8813601
   5.9135484   5.9381073   5.8863681   5.9188867   6.2592509   6.2513510
   6.2499479   6.2589733   6.2428154   6.2406085   6.2521546   6.2452718
   6.2495935   6.2464172   6.2509114   6.2460834   6.2432037   6.2501422
   6.2543652   6.2494990   6.2543398   6.2553571   6.2436356   6.2557826
   6.2586248   6.2491810   6.2605695   6.2572646   5.4593592   5.4633635
   5.4746847   5.4570898   5.4614438   5.4532400   5.4467167   5.4698113
   5.4565082   5.4228692   5.4824649   5.4352183   5.4615049   5.4589652
   5.4664804   5.4461304   5.4666953   5.4471254   5.4660938   5.4309680
   5.4681553   5.4644567   5.4741453   5.4473404   5.4738864   5.4629973
   5.4373301   5.4723284   6.2652710   6.2416656   6.2535762   6.2498080
   5.9290096   5.8761344   5.9230383   5.8624503   5.8600969   5.8773409
   5.8906009   5.9017305   5.9334588   5.8622959   5.9383786   5.8738946
   5.9261850   5.8680790   5.9367939   5.8794549   5.9428395   5.9250030
   5.9343422   5.9154324
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1056058  -0.0238750  -0.1182065  -0.0230626  -0.0023825  -0.0670017
  -0.0027872  -0.0770935  -0.0969692  -0.0556517  -0.0583927  -0.0593695
   0.0088176  -0.0567939  -0.0008538  -0.0652478   0.0046311  -0.0942711
   0.0098584  -0.0774111   0.0010302   0.0034826   0.0086052   0.0004658
  -0.0626689   0.0059008  -0.0872914   0.0082027  -0.0008125  -0.0006374
  -0.0004945  -0.0005707  -0.0001974   0.0011094   0.0000382   0.0009853
   0.0015336  -0.0000950   0.0011013   0.0001976   0.0021292   0.0005523
   0.0026628   0.0005141   0.0011385   0.0004439   0.0016773   0.0004766
  -0.0001008   0.0016977   0.0002961   0.0018537   0.0013996  -0.0001832
   0.0012847   0.0000106  -0.0002092   0.0010664  -0.0003963   0.0007740
   0.0005808   0.0018460   0.0007279   0.0014652  -0.0010073   0.0006842
  -0.0012013   0.0007792   0.0001730   0.0006592   0.0009958   0.0007025
  -0.0000979  -0.0004695   0.0002566  -0.0003530   0.0000787   0.0049073
   0.0002448   0.0046728   0.0044185   0.0050494   0.0039693   0.0057492
   0.0011197   0.0027004   0.0015569   0.0034387   0.0013823   0.0055872
   0.0014700   0.0051929   0.0011793   0.0001125   0.0010537  -0.0001313
   0.0049208   0.0022742   0.0049231   0.0020953   1.3996475   3.3047679
   1.3926420   1.2715499   0.8154355   1.7351093   1.3846951   1.7316812
   1.8281783   4.2081800   0.9736864   1.8282375   1.5922448   0.8036660
   1.5541149   1.3788261   0.8502314   4.2333371   3.7541915   4.2212855
   1.3055288   1.2862636  -1.3853278   1.3405402  -0.0012035  -0.2431383
  -0.0000294  -0.2434832  -0.2169633  -0.2776168  -0.2422724  -0.2788235
  -0.0108591  -0.2774608   0.0063430  -0.2648115  -0.0042703  -0.2158104
  -0.0097730  -0.2251350   0.0042183   0.0001912  -0.0091240   0.0005098
  -0.2537492  -0.0005159  -0.2327006  -0.0041832   0.1632820  -0.1158835
  -0.3889748  -0.4298712  -0.2733244   0.2679215  -0.0547489   0.1654796
  -0.0175665   0.0117571  -0.0131740  -0.0214199  -0.0213764  -0.0232437
  -0.0326806  -0.0108841  -0.0228530   0.0560493  -0.0277758  -0.0278534
  -0.0247498  -0.0228342  -0.0326959  -0.0330206  -0.0145371   0.0879580
   0.0227276   0.0683044  -0.0105698  -0.0240219   0.0219636  -0.0070038
  -0.0158316   0.0238570  -0.0231332  -0.0277118  -0.0065594  -0.0269054
  -0.0338890  -0.0172862  -0.0328852   0.1082437  -0.0246875  -0.0315296
  -0.0288449  -0.0031350  -0.0138934  -0.0285883  -0.0215024   0.0788559
   0.0176330   0.0848504  -0.0169295  -0.0146881   0.0303456  -0.0144751
  -0.0479437  -0.0137566  -0.0382001  -0.0146056  -0.0209603  -0.0396329
  -0.0713301  -0.0297687  -0.0568041   0.1424406  -0.0189625  -0.0312338
  -0.0597645  -0.0117354  -0.0684306  -0.0732465  -0.0110639   0.1088734
   0.0055525   0.1275002  -0.0520430  -0.0478242   0.0728742  -0.0313257
   0.0041292  -0.0057440  -0.0316922  -0.0382234  -0.0153828  -0.0332515
  -0.0356564  -0.0200846  -0.0240221   0.0867898  -0.0258765  -0.0312444
  -0.0373948  -0.0150689  -0.0341445  -0.0418358  -0.0083611   0.0839836
   0.0149219   0.0887936   0.0071871  -0.0046617   0.0274559  -0.0156588
   1.2604898   1.1842943   1.6540151   1.5364753   0.2245700  -0.1700560
  -0.1708580  -0.1997392  -0.3424405  -0.2382699  -0.2976253  -0.2021280
   0.0001396   0.0025478  -0.0035073  -0.0036824   0.0018433   0.0094508
  -0.0114487   0.0005071  -0.0056325   0.0161670   0.0002530   0.0180021
   0.0069586   0.0028379   0.0020058   0.0033066   0.0029333   0.0153297
   0.0024659   0.0010539   0.0033959   0.0035560   0.0071364  -0.0002944
   0.0064727  -0.0086483   0.0058684   0.0013937  -0.0000371  -0.0048375
  -0.0015531  -0.0020297  -0.0002733  -0.0035782  -0.0026516  -0.0021728
   0.0000824   0.0007741   0.0000151  -0.0002474   0.0026647  -0.0397976
   0.0036976  -0.0420244  -0.0300409  -0.0525333  -0.0423852  -0.0533914
  -0.0075889  -0.0429284  -0.0012226  -0.0347125  -0.0058062  -0.0523227
  -0.0078074  -0.0484660  -0.0022684  -0.0002076  -0.0081994   0.0014057
  -0.0472433  -0.0064239  -0.0459809  -0.0075498  -0.0078091  -0.0399586
  -0.0091137  -0.0427840   0.0050129  -0.0088361   0.0026418  -0.0018894
  -0.0419833  -0.0086800  -0.0453045  -0.0060570  -0.0271348  -0.0002202
  -0.0331209  -0.0081900  -0.0486431  -0.0454071  -0.0493463  -0.0469236
  -0.0461282   0.0036512  -0.0423247   0.0036087   0.0057517   0.0134566
   0.0105621   0.0124591  -0.0054020   0.0043685   0.0012106   0.0047151
   0.0052530   0.0196188   0.0107030   0.0035965   0.0078832   0.0028409
   0.0104359   0.0116037   0.0276590   0.0167827   0.0301358   0.0111908
   0.0047871  -0.0104723   0.0169269  -0.0105455  -0.0051776  -0.0028830
   0.0056927  -0.0009079   0.0055321   0.0010465   0.0070987  -0.0044285
   0.0078020   0.0041678   0.0038375   0.0076987   0.0034998  -0.0066621
   0.0027904   0.0027735  -0.0003238   0.0039576   0.0032194   0.0049701
  -0.0030390   0.0021147   0.0022158   0.0025016  -0.0006517   0.0005691
  -0.0014035   0.0058063   0.0097670   0.0097718   0.0088238   0.0175805
   0.0043768  -0.1047052   0.0042095  -0.1098465  -0.1085003  -0.1028296
  -0.0931100  -0.1147067  -0.0130734  -0.0701447  -0.0093071  -0.0793945
  -0.0179285  -0.1301791  -0.0188588  -0.1122595  -0.0112884   0.0034251
  -0.0148730   0.0028359
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      354.89 TCPU      345.86
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      364.39 TCPU      355.27
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      366.68 TCPU      357.54
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980369893   1455.9980046840
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      371.46 TCPU      362.29
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  14 ETOT(AU) -4.791868134893E+04 DETOT -2.26E-03 tst  1.31E-03 PX  2.11E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      372.61 TCPU      363.44
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      377.98 TCPU      368.73
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1967432E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.7495117E-01 AU
 DIRECT ENERGY BAND GAP:  -2.1281 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1722863E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.4920345E-01 AU
 DIRECT ENERGY BAND GAP:  -2.0930 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      377.99 TCPU      368.74
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      378.14 TCPU      368.88
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      379.07 TCPU      369.81
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      379.07 TCPU      369.81
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8607832   5.9229562   5.8657265   5.9305049   5.9950774   5.9697298
   6.0024824   5.9745428   5.9730598   5.9782989   5.9790165   5.9796969
   6.0000344   5.9697261   6.0061891   5.9643654   6.0031809   5.9750214
   5.9956930   5.9792770   5.9950822   5.9999189   6.0019364   5.9896253
   5.9743571   5.9954107   5.9684550   6.0011319   0.9163371   0.8599474
   0.9028252   0.8887139   0.8637267   0.8574698   0.8546599   0.8643698
   0.9009697   0.8863419   0.8990789   0.8698283   0.8818517   0.8650789
   0.8899620   0.8598012   0.8984998   0.9066026   0.9066618   0.8943057
   0.8812156   0.9000582   0.8716418   0.9186513   0.9147110   0.8621939
   0.8917390   0.8616397   0.8745911   0.8974224   0.8970532   0.8958871
   0.8446505   0.8667462   0.8506000   0.8830242   0.8627757   0.8932370
   0.8749638   0.9007683   0.8535975   0.8440140   0.8397480   0.8458428
   0.8837553   0.9128615   0.8511946   0.8921647   0.8578574   0.8396346
   0.8530721   0.8339298   0.8587569   0.8694086   0.8843999   0.8840889
   0.8935811   0.8702644   0.8767898   0.8681126   0.9030647   0.8674879
   0.9096548   0.8629323   0.8949528   0.8881155   0.8993446   0.8966006
   0.8343776   0.8564480   0.8377935   0.8580836  24.8916817  24.8170081
  24.8801688  24.8899334  24.9368303  24.9425035  24.8867422  24.9273155
  24.9467170  24.7132808  24.9329846  24.9379019  24.9232088  24.9604829
  24.8916708  24.8744415  24.9500001  24.6996359  24.8867227  24.7086282
  24.8973108  24.8816518  24.8636032  24.8869435   7.1880535   7.1287581
   7.1907184   7.1073523   7.1112690   7.1056096   7.1088773   7.0954628
   7.1888649   7.1084851   7.1833889   7.1224884   7.1797167   7.1118623
   7.1777660   7.1125415   7.1894073   7.1774277   7.1841627   7.1928976
   7.1150941   7.1958701   7.1232406   7.1835543   8.6649169   8.7144855
   8.6243700   8.6154959   8.6561984   8.6396398   8.6508333   8.6640214
   8.3902128   8.4355652   8.4043747   8.3951419   8.4142495   8.4560644
   8.4559910   8.4645370   8.4524671   8.4565726   8.4225358   8.4447325
   8.4594226   8.4288201   8.4453352   8.4404548   8.4255123   8.4581154
   8.4628853   8.4627154   8.3739244   8.4061968   8.4002158   8.3880680
   8.4040176   8.4521997   8.4208683   8.4121567   8.4450697   8.4709642
   8.4453788   8.4761389   8.4711751   8.4850066   8.4370713   8.4720146
   8.4715993   8.4410485   8.4485588   8.4413425   8.4402451   8.4927232
   8.5004677   8.4813380   8.4042328   8.4147338   8.4169414   8.4123505
   8.4630191   8.5048748   8.4791379   8.4761703   8.4889747   8.5191353
   8.5030502   8.5206858   8.5263974   8.5279406   8.4848894   8.5349538
   8.5124503   8.4815448   8.4807843   8.4845202   8.4942635   8.5277593
   8.5421206   8.5296232   8.4510686   8.4614836   8.4873830   8.4670406
   8.4313091   8.4794547   8.4564751   8.4450119   8.4706873   8.4952170
   8.4728117   8.4989030   8.5001636   8.5022133   8.4621863   8.4926729
   8.5006942   8.4700928   8.4905300   8.4701512   8.4642277   8.5070862
   8.5027189   8.5041928   8.4373797   8.4537952   8.4675090   8.4458026
   8.3911217   8.3943017   8.1126570   8.1950295   9.4446626   9.4600507
   9.4680880   9.4804231   9.4332878   9.4093396   9.3923015   9.4060139
   5.4412850   5.4751017   5.4596997   5.4656035   6.2464969   6.2429725
   6.2456258   6.2463650   6.2412010   6.2412278   6.2443677   6.2436691
   6.2334817   6.2486411   6.2386028   6.2408724   6.2360644   6.2468501
   6.2398509   6.2513209   6.2406561   6.2454731   6.2375838   6.2399407
   5.4500149   5.4541772   5.4673331   5.4746597   5.4413892   5.4720960
   5.4244161   5.4467322   5.4610042   5.4490988   5.4617908   5.4327305
   5.4557016   5.4711476   5.4565302   5.4630530   5.9011937   5.8550676
   5.8976436   5.8676183   5.8460049   5.8533328   5.8447340   5.8628421
   5.8950102   5.8640548   5.8966498   5.8525854   5.8781710   5.8512080
   5.8818859   5.8502811   5.8903598   5.8951821   5.9016675   5.8824219
   5.8549501   5.8923633   5.8559371   5.8981991   5.9364010   5.8939372
   5.9181631   5.8839855   5.9004374   5.9280345   5.9115934   5.9300898
   5.8780241   5.9066405   5.8842984   5.9199856   5.8881556   5.9309035
   5.8960615   5.9358970   5.8940542   5.8870608   5.8903616   5.8816445
   5.9131770   5.9376909   5.8868147   5.9191124   6.2594993   6.2513577
   6.2501887   6.2589170   6.2431769   6.2408322   6.2522728   6.2452753
   6.2494485   6.2468135   6.2507191   6.2464929   6.2431224   6.2502139
   6.2535918   6.2494545   6.2543394   6.2544868   6.2435184   6.2556687
   6.2586057   6.2491335   6.2604050   6.2571188   5.4593644   5.4632187
   5.4746959   5.4570516   5.4614207   5.4531388   5.4470087   5.4698627
   5.4565430   5.4229631   5.4821833   5.4353987   5.4613487   5.4590406
   5.4663025   5.4461932   5.4666494   5.4467240   5.4660090   5.4308753
   5.4678824   5.4643835   5.4740511   5.4473925   5.4736217   5.4629647
   5.4372403   5.4722105   6.2645325   6.2418885   6.2534710   6.2499070
   5.9289191   5.8764481   5.9230997   5.8631044   5.8614798   5.8775806
   5.8916183   5.9015042   5.9328886   5.8635943   5.9376745   5.8752684
   5.9251835   5.8687687   5.9356357   5.8801832   5.9421639   5.9247906
   5.9340130   5.9155742
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1066635  -0.0223640  -0.1201082  -0.0215679  -0.0023330  -0.0665735
  -0.0027274  -0.0770182  -0.0972357  -0.0560945  -0.0565880  -0.0589580
   0.0083932  -0.0568811  -0.0008382  -0.0642519   0.0042851  -0.0938782
   0.0093064  -0.0765162   0.0009337   0.0036105   0.0082315   0.0004150
  -0.0616604   0.0057254  -0.0880760   0.0079130  -0.0007805  -0.0005397
  -0.0004760  -0.0004967  -0.0000867   0.0010920   0.0001770   0.0010047
   0.0013794   0.0000350   0.0009779   0.0003464   0.0018594   0.0006603
   0.0023475   0.0006512   0.0009852   0.0004320   0.0015316   0.0004492
  -0.0000256   0.0014746   0.0003591   0.0015964   0.0012376  -0.0001346
   0.0011372   0.0000712  -0.0002042   0.0009665  -0.0004170   0.0006839
   0.0006568   0.0016622   0.0008043   0.0013007  -0.0009201   0.0006070
  -0.0010990   0.0006729   0.0001781   0.0007691   0.0010022   0.0007878
  -0.0000010  -0.0004517   0.0003099  -0.0003380   0.0000886   0.0050325
   0.0002531   0.0048018   0.0046358   0.0050726   0.0041124   0.0057533
   0.0010595   0.0028436   0.0014540   0.0035704   0.0012603   0.0057604
   0.0013474   0.0053443   0.0010924   0.0000761   0.0009862  -0.0001399
   0.0050232   0.0021271   0.0050687   0.0019522   1.3995874   3.3022505
   1.3884178   1.2714804   0.8136837   1.7353169   1.3839239   1.7317530
   1.8282669   4.2077060   0.9673393   1.8271925   1.5926275   0.8038174
   1.5500877   1.3779155   0.8498843   4.2314372   3.7539078   4.2198290
   1.3073525   1.2861142  -1.3844953   1.3404030  -0.0013073  -0.2431045
  -0.0001293  -0.2429965  -0.2165834  -0.2770089  -0.2439738  -0.2791710
  -0.0102127  -0.2758445   0.0064003  -0.2644594  -0.0037049  -0.2165314
  -0.0090558  -0.2263864   0.0043632   0.0002502  -0.0085570   0.0007279
  -0.2544317  -0.0001100  -0.2316262  -0.0036602   0.1632920  -0.1143981
  -0.3899239  -0.4305762  -0.2737094   0.2671919  -0.0460343   0.1668104
  -0.0175122   0.0112161  -0.0129142  -0.0213566  -0.0215168  -0.0231465
  -0.0320501  -0.0107458  -0.0228096   0.0554911  -0.0274909  -0.0278004
  -0.0249403  -0.0226078  -0.0335023  -0.0325897  -0.0145573   0.0886753
   0.0227957   0.0684249  -0.0104089  -0.0241095   0.0217056  -0.0071505
  -0.0159258   0.0235492  -0.0231636  -0.0274896  -0.0064071  -0.0267752
  -0.0338752  -0.0174265  -0.0321637   0.1090940  -0.0238818  -0.0320198
  -0.0283907  -0.0031529  -0.0138452  -0.0289858  -0.0214369   0.0794303
   0.0177020   0.0844055  -0.0168477  -0.0146022   0.0301052  -0.0143704
  -0.0470149  -0.0133164  -0.0379720  -0.0144468  -0.0210992  -0.0392922
  -0.0699042  -0.0293387  -0.0561832   0.1426660  -0.0180779  -0.0309758
  -0.0600838  -0.0119336  -0.0696143  -0.0733026  -0.0107406   0.1103407
   0.0053036   0.1288506  -0.0530886  -0.0482411   0.0727074  -0.0310959
   0.0040030  -0.0055895  -0.0310983  -0.0389800  -0.0150139  -0.0333145
  -0.0366532  -0.0198550  -0.0240017   0.0867053  -0.0252868  -0.0316237
  -0.0371619  -0.0147681  -0.0340340  -0.0417597  -0.0084413   0.0839256
   0.0151506   0.0893257   0.0075171  -0.0044604   0.0274810  -0.0153944
   1.2604596   1.1852372   1.6543882   1.5369186   0.2239075  -0.1708194
  -0.1707465  -0.1977013  -0.3395621  -0.2384929  -0.2981828  -0.2041837
  -0.0005462   0.0025551  -0.0034975  -0.0038922   0.0019430   0.0102722
  -0.0112869   0.0012219  -0.0045066   0.0162326   0.0016961   0.0181490
   0.0066120   0.0036174   0.0016064   0.0042123   0.0021498   0.0162930
   0.0014919   0.0023060   0.0029249   0.0036239   0.0067059  -0.0003289
   0.0061679  -0.0087474   0.0056914   0.0015306  -0.0002086  -0.0048298
  -0.0020296  -0.0021052  -0.0002627  -0.0040838  -0.0027235  -0.0022482
   0.0000438   0.0007400  -0.0000005  -0.0002819   0.0026123  -0.0399535
   0.0036355  -0.0421704  -0.0300556  -0.0523833  -0.0429958  -0.0536233
  -0.0072938  -0.0431691  -0.0011790  -0.0349618  -0.0055430  -0.0525457
  -0.0075144  -0.0491329  -0.0021672  -0.0003643  -0.0079852   0.0014631
  -0.0479123  -0.0062165  -0.0461327  -0.0072610  -0.0074578  -0.0400961
  -0.0086796  -0.0433048   0.0052308  -0.0085033   0.0027003  -0.0017778
  -0.0425466  -0.0081991  -0.0457322  -0.0057626  -0.0273878  -0.0001602
  -0.0337566  -0.0078655  -0.0486855  -0.0462435  -0.0494398  -0.0472294
  -0.0468152   0.0035838  -0.0427118   0.0035840   0.0046643   0.0141629
   0.0096292   0.0134551  -0.0055111   0.0039200   0.0011664   0.0041583
   0.0067732   0.0188162   0.0120528   0.0026060   0.0087404   0.0023361
   0.0114489   0.0111805   0.0276944   0.0183188   0.0303176   0.0124563
   0.0056500  -0.0103358   0.0177861  -0.0104582  -0.0052017  -0.0028713
   0.0055500  -0.0009321   0.0054406   0.0009530   0.0068855  -0.0044604
   0.0077090   0.0041624   0.0038224   0.0076534   0.0035866  -0.0066730
   0.0029427   0.0026990  -0.0002890   0.0035634   0.0032616   0.0049033
  -0.0029876   0.0020582   0.0022202   0.0024089  -0.0007187   0.0005367
  -0.0014066   0.0058566   0.0108923   0.0088850   0.0094073   0.0169094
   0.0042692  -0.1059897   0.0040672  -0.1112720  -0.1107081  -0.1032627
  -0.0942162  -0.1146675  -0.0124344  -0.0718389  -0.0084951  -0.0805563
  -0.0167139  -0.1318882  -0.0176571  -0.1137930  -0.0104605   0.0037021
  -0.0142101   0.0029323
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      379.13 TCPU      369.85
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      388.61 TCPU      379.25
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      390.90 TCPU      381.52
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980368948   1455.9980046187
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      395.68 TCPU      386.27
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  15 ETOT(AU) -4.791868329292E+04 DETOT -1.94E-03 tst  1.70E-03 PX  1.81E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      396.83 TCPU      387.41
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      401.99 TCPU      392.50
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1979528E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.7354871E-01 AU
 DIRECT ENERGY BAND GAP:  -2.0571 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1743726E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.4702921E-01 AU
 DIRECT ENERGY BAND GAP:  -1.9771 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      401.99 TCPU      392.50
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      402.14 TCPU      392.64
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      403.07 TCPU      393.57
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      403.07 TCPU      393.57
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8612558   5.9223306   5.8659490   5.9297952   5.9949918   5.9696184
   6.0025141   5.9743236   5.9729135   5.9782382   5.9788896   5.9795853
   6.0002251   5.9695480   6.0063525   5.9642132   6.0038060   5.9748097
   5.9960680   5.9791406   5.9952496   5.9998527   6.0022063   5.9897418
   5.9742871   5.9957838   5.9683221   6.0014614   0.9163385   0.8602673
   0.9028260   0.8886369   0.8636641   0.8574219   0.8550804   0.8644725
   0.9008740   0.8863249   0.8988772   0.8702943   0.8815782   0.8651285
   0.8895418   0.8599699   0.8984616   0.9066181   0.9065176   0.8943014
   0.8814727   0.8998524   0.8716578   0.9184508   0.9144936   0.8621686
   0.8915757   0.8618858   0.8746775   0.8972599   0.8969238   0.8958684
   0.8447534   0.8665210   0.8506006   0.8826059   0.8629512   0.8931525
   0.8752806   0.9007014   0.8534853   0.8444510   0.8399203   0.8459213
   0.8837393   0.9127834   0.8514973   0.8923316   0.8579505   0.8395877
   0.8530864   0.8339937   0.8589481   0.8694302   0.8847777   0.8841664
   0.8935679   0.8704328   0.8769655   0.8686747   0.9027996   0.8676342
   0.9094624   0.8633097   0.8948978   0.8879383   0.8991949   0.8964726
   0.8346396   0.8563310   0.8375752   0.8579531  24.8917712  24.8170697
  24.8801750  24.8899105  24.9368014  24.9425714  24.8867475  24.9273517
  24.9465178  24.7133107  24.9329721  24.9378763  24.9231685  24.9602791
  24.8909026  24.8742418  24.9500778  24.7004282  24.8866361  24.7090698
  24.8972061  24.8816947  24.8637230  24.8868775   7.1880851   7.1287213
   7.1905670   7.1075319   7.1112216   7.1054992   7.1086588   7.0955198
   7.1887571   7.1089513   7.1833261   7.1228591   7.1794011   7.1117024
   7.1778182   7.1122655   7.1894171   7.1775356   7.1839932   7.1928443
   7.1152111   7.1957567   7.1234749   7.1835237   8.6648992   8.7133597
   8.6239435   8.6151671   8.6560575   8.6397419   8.6510671   8.6640143
   8.3901137   8.4351852   8.4044525   8.3953818   8.4146849   8.4561239
   8.4562053   8.4643463   8.4523837   8.4569318   8.4227553   8.4450418
   8.4592781   8.4290081   8.4449914   8.4406869   8.4253971   8.4581718
   8.4628266   8.4628971   8.3743621   8.4060418   8.4002565   8.3877845
   8.4037988   8.4519631   8.4206699   8.4124619   8.4451820   8.4710247
   8.4455980   8.4758428   8.4713440   8.4847377   8.4376661   8.4717215
   8.4718784   8.4408332   8.4489307   8.4411234   8.4403772   8.4927738
   8.5003962   8.4816946   8.4043858   8.4147695   8.4171046   8.4122980
   8.4633114   8.5047489   8.4791978   8.4761379   8.4888465   8.5192187
   8.5032591   8.5209219   8.5264184   8.5278027   8.4855248   8.5348854
   8.5124055   8.4813581   8.4806508   8.4845289   8.4944783   8.5281301
   8.5419650   8.5292909   8.4508019   8.4614507   8.4874025   8.4673742
   8.4313634   8.4793069   8.4568062   8.4446033   8.4709462   8.4951832
   8.4723880   8.4991346   8.5000563   8.5023256   8.4625807   8.4926064
   8.5006172   8.4703378   8.4904290   8.4701093   8.4641441   8.5075113
   8.5028709   8.5040008   8.4375102   8.4538933   8.4672683   8.4460512
   8.3900596   8.3917385   8.1127116   8.1948864   9.4447363   9.4595689
   9.4680236   9.4798278   9.4339827   9.4094111   9.3922560   9.4063873
   5.4413550   5.4749452   5.4596828   5.4654256   6.2464604   6.2429523
   6.2456078   6.2463475   6.2412057   6.2413292   6.2439790   6.2434970
   6.2336110   6.2482921   6.2388426   6.2404556   6.2364352   6.2465476
   6.2402616   6.2509175   6.2408547   6.2452866   6.2376834   6.2400066
   5.4500493   5.4540250   5.4672912   5.4744096   5.4414604   5.4719885
   5.4245553   5.4466754   5.4609673   5.4491837   5.4618549   5.4327657
   5.4556641   5.4711529   5.4566059   5.4630918   5.9011657   5.8554982
   5.8975550   5.8676331   5.8461138   5.8532914   5.8453873   5.8626788
   5.8949128   5.8642415   5.8963705   5.8534161   5.8780441   5.8512602
   5.8815968   5.8505135   5.8903462   5.8950595   5.9014965   5.8824147
   5.8554724   5.8922129   5.8559678   5.8978910   5.9360064   5.8940494
   5.9180253   5.8846853   5.9008006   5.9278064   5.9116772   5.9299959
   5.8784404   5.9066974   5.8844962   5.9193540   5.8885010   5.9305261
   5.8965868   5.9354841   5.8937143   5.8873290   5.8905055   5.8819035
   5.9129013   5.9373640   5.8871328   5.9192692   6.2597824   6.2513311
   6.2504455   6.2587755   6.2434344   6.2410517   6.2523409   6.2453220
   6.2492649   6.2471799   6.2505136   6.2469223   6.2429415   6.2503322
   6.2528449   6.2494810   6.2543453   6.2537428   6.2434354   6.2554836
   6.2585482   6.2491302   6.2602000   6.2569849   5.4593606   5.4631440
   5.4747073   5.4570396   5.4614417   5.4530790   5.4473220   5.4698763
   5.4565688   5.4230910   5.4819407   5.4356374   5.4611928   5.4591120
   5.4660771   5.4462714   5.4665986   5.4463080   5.4658973   5.4308116
   5.4675915   5.4643233   5.4739452   5.4474946   5.4734385   5.4629286
   5.4371595   5.4720572   6.2638594   6.2421228   6.2533537   6.2500680
   5.9288268   5.8766688   5.9231362   5.8636047   5.8625470   5.8777350
   5.8923721   5.9012725   5.9324325   5.8645679   5.9370807   5.8762641
   5.9244716   5.8692308   5.9348097   5.8806407   5.9416391   5.9246768
   5.9337848   5.9157264
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1076445  -0.0209633  -0.1219125  -0.0201784  -0.0022889  -0.0661573
  -0.0026726  -0.0769290  -0.0974240  -0.0565101  -0.0548685  -0.0585735
   0.0080027  -0.0569615  -0.0008224  -0.0632898   0.0039769  -0.0934766
   0.0088040  -0.0756467   0.0008441   0.0037275   0.0078884   0.0003701
  -0.0606979   0.0055553  -0.0888094   0.0076382  -0.0007520  -0.0004572
  -0.0004601  -0.0004326   0.0000077   0.0010759   0.0002972   0.0010233
   0.0012440   0.0001473   0.0008711   0.0004796   0.0016260   0.0007522
   0.0020718   0.0007705   0.0008510   0.0004238   0.0014043   0.0004252
   0.0000431   0.0012810   0.0004120   0.0013701   0.0010951  -0.0000922
   0.0010076   0.0001265  -0.0002029   0.0008780  -0.0004353   0.0006056
   0.0007234   0.0015001   0.0008710   0.0011572  -0.0008407   0.0005397
  -0.0010046   0.0005778   0.0001832   0.0008671   0.0010086   0.0008618
   0.0000868  -0.0004358   0.0003580  -0.0003250   0.0000977   0.0051474
   0.0002607   0.0049206   0.0048340   0.0050956   0.0042390   0.0057560
   0.0010051   0.0029768   0.0013621   0.0036897   0.0011510   0.0059174
   0.0012372   0.0054808   0.0010145   0.0000427   0.0009251  -0.0001477
   0.0051166   0.0019944   0.0052049   0.0018223   1.3995907   3.2998900
   1.3843768   1.2714810   0.8121031   1.7355539   1.3832684   1.7318198
   1.8283742   4.2073125   0.9614796   1.8262087   1.5930496   0.8040365
   1.5461984   1.3770538   0.8495823   4.2293455   3.7536578   4.2184962
   1.3092236   1.2859915  -1.3836311   1.3403062  -0.0014021  -0.2430400
  -0.0002209  -0.2425102  -0.2161925  -0.2764282  -0.2455298  -0.2794879
  -0.0096353  -0.2741671   0.0064182  -0.2640222  -0.0032701  -0.2172027
  -0.0084835  -0.2275619   0.0044571   0.0002990  -0.0080645   0.0009292
  -0.2550522   0.0002226  -0.2305603  -0.0032179   0.1633046  -0.1130958
  -0.3908342  -0.4312863  -0.2741165   0.2664466  -0.0375402   0.1680737
  -0.0174669   0.0107050  -0.0126717  -0.0212928  -0.0216556  -0.0230645
  -0.0314648  -0.0106222  -0.0227728   0.0550115  -0.0272226  -0.0277635
  -0.0251166  -0.0223957  -0.0342684  -0.0321863  -0.0145804   0.0893107
   0.0228470   0.0685230  -0.0102821  -0.0241938   0.0214587  -0.0073003
  -0.0160215   0.0232539  -0.0231886  -0.0272926  -0.0062570  -0.0266548
  -0.0338498  -0.0175590  -0.0315013   0.1098419  -0.0231358  -0.0324873
  -0.0279891  -0.0031741  -0.0138304  -0.0293691  -0.0213787   0.0800133
   0.0177636   0.0840130  -0.0167679  -0.0145266   0.0298758  -0.0142770
  -0.0461712  -0.0129063  -0.0377615  -0.0143056  -0.0212314  -0.0389821
  -0.0685733  -0.0289663  -0.0556123   0.1428724  -0.0172421  -0.0307426
  -0.0603816  -0.0121273  -0.0707717  -0.0733576  -0.0104351   0.1117489
   0.0050410   0.1300893  -0.0540678  -0.0486349   0.0725450  -0.0308836
   0.0038748  -0.0054505  -0.0305529  -0.0397008  -0.0146759  -0.0333718
  -0.0376227  -0.0196496  -0.0239826   0.0866154  -0.0247277  -0.0319878
  -0.0369480  -0.0144905  -0.0339182  -0.0416961  -0.0085195   0.0839124
   0.0153731   0.0898052   0.0078160  -0.0042750   0.0274902  -0.0151519
   1.2603801   1.1860124   1.6548059   1.5372545   0.2232539  -0.1716195
  -0.1706428  -0.1957043  -0.3368699  -0.2387089  -0.2987193  -0.2062422
  -0.0011639   0.0025719  -0.0034925  -0.0040872   0.0020345   0.0110399
  -0.0111366   0.0018931  -0.0034522   0.0162916   0.0030381   0.0182876
   0.0062838   0.0043561   0.0012382   0.0050561   0.0014215   0.0171930
   0.0005889   0.0034803   0.0024866   0.0036740   0.0063015  -0.0003647
   0.0058725  -0.0088433   0.0055159   0.0016744  -0.0003788  -0.0048199
  -0.0024360  -0.0021709  -0.0002544  -0.0045384  -0.0027907  -0.0023163
  -0.0000007   0.0007058  -0.0000200  -0.0003166   0.0025622  -0.0401151
   0.0035751  -0.0423278  -0.0300847  -0.0522427  -0.0435979  -0.0538439
  -0.0070101  -0.0434003  -0.0011342  -0.0352235  -0.0052894  -0.0527761
  -0.0072297  -0.0497855  -0.0020693  -0.0005177  -0.0077773   0.0015181
  -0.0485678  -0.0060093  -0.0462863  -0.0069774  -0.0071198  -0.0402383
  -0.0082620  -0.0438208   0.0054316  -0.0081880   0.0027550  -0.0016719
  -0.0430987  -0.0077503  -0.0461523  -0.0054820  -0.0276301  -0.0001019
  -0.0343701  -0.0075568  -0.0487303  -0.0470311  -0.0495300  -0.0475224
  -0.0474777   0.0035188  -0.0430924   0.0035611   0.0036503   0.0148305
   0.0087572   0.0143871  -0.0056160   0.0034997   0.0011235   0.0036389
   0.0081922   0.0180681   0.0133129   0.0016857   0.0095498   0.0018673
   0.0124024   0.0107821   0.0277307   0.0197504   0.0304821   0.0136478
   0.0064687  -0.0102089   0.0185953  -0.0103792  -0.0052272  -0.0028643
   0.0054150  -0.0009622   0.0053488   0.0008675   0.0066655  -0.0044930
   0.0076315   0.0041509   0.0038167   0.0076000   0.0036773  -0.0066927
   0.0031020   0.0026149  -0.0002521   0.0032220   0.0033053   0.0048439
  -0.0029260   0.0020056   0.0022357   0.0023125  -0.0007845   0.0005102
  -0.0014093   0.0059094   0.0119573   0.0080551   0.0099595   0.0162856
   0.0041690  -0.1071859   0.0039322  -0.1126010  -0.1127188  -0.1036845
  -0.0951884  -0.1146234  -0.0118353  -0.0734317  -0.0077487  -0.0816093
  -0.0155894  -0.1334465  -0.0165448  -0.1151897  -0.0097000   0.0039623
  -0.0135907   0.0030236
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      403.14 TCPU      393.62
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      412.61 TCPU      403.01
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      414.90 TCPU      405.28
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980368119   1455.9980045635
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      419.68 TCPU      410.03
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  16 ETOT(AU) -4.791868499676E+04 DETOT -1.70E-03 tst  1.96E-03 PX  1.55E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      420.82 TCPU      411.17
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      425.97 TCPU      416.24
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1989562E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.7233523E-01 AU
 DIRECT ENERGY BAND GAP:  -1.9967 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1760925E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.4491242E-01 AU
 DIRECT ENERGY BAND GAP:  -1.8727 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      425.98 TCPU      416.24
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      426.13 TCPU      416.39
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      427.06 TCPU      417.32
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      427.06 TCPU      417.32
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8616326   5.9218612   5.8661374   5.9292687   5.9949184   5.9695593
   6.0025413   5.9741847   5.9728300   5.9781883   5.9788572   5.9795171
   6.0003545   5.9694890   6.0064585   5.9641857   6.0042204   5.9746824
   5.9962721   5.9790802   5.9953407   5.9997825   6.0023906   5.9898156
   5.9742599   5.9960229   5.9682265   6.0016661   0.9163262   0.8605344
   0.9028247   0.8885594   0.8636138   0.8573814   0.8554334   0.8645489
   0.9007937   0.8863006   0.8987067   0.8707017   0.8813689   0.8651548
   0.8891872   0.8601070   0.8984310   0.9066353   0.9064091   0.8942993
   0.8817006   0.8996913   0.8716615   0.9182806   0.9143064   0.8621474
   0.8914448   0.8621171   0.8747579   0.8971174   0.8968354   0.8958686
   0.8448430   0.8663572   0.8505961   0.8822413   0.8631092   0.8930764
   0.8755533   0.9006230   0.8533756   0.8448001   0.8400669   0.8459917
   0.8837069   0.9126909   0.8517561   0.8924789   0.8580229   0.8395428
   0.8531007   0.8340582   0.8591435   0.8694495   0.8851028   0.8842108
   0.8935442   0.8705952   0.8771078   0.8691660   0.9025728   0.8677556
   0.9093025   0.8636316   0.8948415   0.8877962   0.8990685   0.8963794
   0.8348605   0.8562314   0.8373904   0.8578386  24.8918392  24.8170867
  24.8801024  24.8898544  24.9367616  24.9425802  24.8866926  24.9273287
  24.9463111  24.7133428  24.9328706  24.9378259  24.9231314  24.9600760
  24.8902681  24.8740611  24.9501137  24.7013383  24.8865425  24.7094414
  24.8970707  24.8817185  24.8638109  24.8867886   7.1881164   7.1287462
   7.1904352   7.1077076   7.1112039   7.1054393   7.1085437   7.0955780
   7.1886695   7.1094842   7.1832795   7.1232990   7.1791085   7.1115989
   7.1777989   7.1120782   7.1894153   7.1776110   7.1838327   7.1927887
   7.1153307   7.1956437   7.1236766   7.1834831   8.6649205   8.7123653
   8.6235502   8.6148514   8.6559271   8.6398603   8.6514951   8.6640850
   8.3900233   8.4348553   8.4045167   8.3955812   8.4150102   8.4561693
   8.4563528   8.4641596   8.4523480   8.4572286   8.4229579   8.4452759
   8.4592022   8.4291512   8.4447139   8.4408585   8.4253019   8.4582061
   8.4627837   8.4630422   8.3746966   8.4059301   8.4003000   8.3875722
   8.4036527   8.4517641   8.4205375   8.4127255   8.4452893   8.4710898
   8.4457942   8.4755884   8.4714871   8.4845544   8.4381344   8.4714994
   8.4720969   8.4406783   8.4491999   8.4409577   8.4404788   8.4927672
   8.5003262   8.4819759   8.4044845   8.4147984   8.4172246   8.4122309
   8.4635528   8.5046524   8.4792622   8.4761215   8.4887497   8.5192952
   8.5034231   8.5210618   8.5264553   8.5276920   8.4860409   8.5348232
   8.5123869   8.4812194   8.4805076   8.4845453   8.4946569   8.5284430
   8.5418346   8.5290172   8.4505891   8.4614394   8.4873931   8.4676325
   8.4314285   8.4791750   8.4570658   8.4442828   8.4711435   8.4951763
   8.4720400   8.4992911   8.4999950   8.5024452   8.4629206   8.4925648
   8.5005691   8.4705348   8.4903262   8.4700652   8.4640805   8.5078245
   8.5029754   8.5038293   8.4375986   8.4539717   8.4670772   8.4462629
   8.3891512   8.3896379   8.1126811   8.1948135   9.4448264   9.4590810
   9.4679706   9.4793896   9.4346369   9.4094773   9.3922153   9.4065979
   5.4414520   5.4747871   5.4596876   5.4652366   6.2464487   6.2429022
   6.2455975   6.2463103   6.2411553   6.2413977   6.2436305   6.2433858
   6.2337219   6.2479494   6.2390484   6.2400367   6.2367522   6.2462905
   6.2406141   6.2505594   6.2410361   6.2451794   6.2377789   6.2400464
   5.4501089   5.4538757   5.4672816   5.4741384   5.4415764   5.4718760
   5.4247213   5.4465964   5.4609303   5.4492880   5.4619124   5.4328537
   5.4556100   5.4711503   5.4566938   5.4631135   5.9011430   5.8558286
   5.8974714   5.8676748   5.8462576   5.8532618   5.8459018   5.8625329
   5.8948247   5.8644437   5.8961573   5.8540979   5.8779306   5.8513083
   5.8813863   5.8506974   5.8903371   5.8949794   5.9013608   5.8824186
   5.8558878   5.8920847   5.8560010   5.8976466   5.9356985   5.8941306
   5.9179165   5.8852294   5.9010720   5.9276386   5.9117671   5.9299248
   5.8787693   5.9067532   5.8846708   5.9188826   5.8887914   5.9302396
   5.8970011   5.9351506   5.8934555   5.8875336   5.8905939   5.8821446
   5.9126982   5.9371068   5.8873625   5.9193776   6.2600575   6.2512909
   6.2506825   6.2586018   6.2436058   6.2412438   6.2523714   6.2453880
   6.2490813   6.2474897   6.2503240   6.2473252   6.2427326   6.2504659
   6.2522081   6.2495486   6.2543549   6.2531589   6.2433798   6.2552775
   6.2584853   6.2491531   6.2599930   6.2568732   5.4593473   5.4631111
   5.4747161   5.4570415   5.4614915   5.4530454   5.4476361   5.4698589
   5.4565841   5.4232421   5.4817249   5.4359046   5.4610450   5.4591756
   5.4658225   5.4463571   5.4665425   5.4459129   5.4657737   5.4307715
   5.4673002   5.4642743   5.4738360   5.4476252   5.4733100   5.4628900
   5.4370915   5.4718868   6.2632963   6.2423424   6.2532422   6.2502501
   5.9287300   5.8768190   5.9231521   5.8639840   5.8633711   5.8778261
   5.8929173   5.9010446   5.9320798   5.8653200   5.9365972   5.8770204
   5.9239676   5.8695485   5.9342235   5.8809291   5.9412221   5.9246031
   5.9336229   5.9158639
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1085539  -0.0196631  -0.1236259  -0.0188853  -0.0022496  -0.0657517
  -0.0026222  -0.0768267  -0.0975420  -0.0569013  -0.0532259  -0.0582131
   0.0076411  -0.0570302  -0.0008083  -0.0623532   0.0036976  -0.0930656
   0.0083418  -0.0748000   0.0007588   0.0038327   0.0075702   0.0003299
  -0.0597766   0.0053876  -0.0894940   0.0073741  -0.0007269  -0.0003873
  -0.0004464  -0.0003769   0.0000888   0.0010609   0.0004019   0.0010411
   0.0011252   0.0002449   0.0007788   0.0005996   0.0014238   0.0008304
   0.0018310   0.0008746   0.0007334   0.0004186   0.0012931   0.0004042
   0.0001057   0.0011131   0.0004567   0.0011713   0.0009696  -0.0000548
   0.0008936   0.0001774  -0.0002044   0.0007994  -0.0004514   0.0005375
   0.0007822   0.0013570   0.0009295   0.0010317  -0.0007681   0.0004812
  -0.0009173   0.0004927   0.0001882   0.0009545   0.0010152   0.0009265
   0.0001666  -0.0004217   0.0004018  -0.0003137   0.0001062   0.0052528
   0.0002677   0.0050300   0.0050150   0.0051185   0.0043507   0.0057574
   0.0009556   0.0031009   0.0012798   0.0037976   0.0010527   0.0060596
   0.0011378   0.0056041   0.0009446   0.0000120   0.0008697  -0.0001547
   0.0052019   0.0018741   0.0053326   0.0017041   1.3996433   3.2976724
   1.3805081   1.2715429   0.8106526   1.7358075   1.3827126   1.7318747
   1.8284947   4.2069776   0.9560367   1.8252745   1.5935004   0.8043063
   1.5424611   1.3762391   0.8493143   4.2273597   3.7534334   4.2173203
   1.3111239   1.2858903  -1.3827446   1.3402396  -0.0014894  -0.2429503
  -0.0003055  -0.2420259  -0.2157962  -0.2758731  -0.2469490  -0.2797749
  -0.0091183  -0.2724422   0.0064032  -0.2635097  -0.0029498  -0.2178348
  -0.0080395  -0.2286719   0.0045067   0.0003391  -0.0076379   0.0011145
  -0.2556162   0.0004926  -0.2295139  -0.0028446   0.1633256  -0.1119667
  -0.3917011  -0.4320003  -0.2745400   0.2656907  -0.0293575   0.1692527
  -0.0174291   0.0102207  -0.0124443  -0.0212290  -0.0217938  -0.0229959
  -0.0309205  -0.0105113  -0.0227416   0.0545991  -0.0269707  -0.0277404
  -0.0252797  -0.0221966  -0.0349969  -0.0318079  -0.0146056   0.0898454
   0.0228847   0.0685995  -0.0101872  -0.0242746   0.0212231  -0.0074522
  -0.0161179   0.0229709  -0.0232085  -0.0271181  -0.0061095  -0.0265433
  -0.0338142  -0.0176835  -0.0308919   0.1105029  -0.0224438  -0.0329336
  -0.0276336  -0.0031981  -0.0138457  -0.0297388  -0.0213265   0.0805696
   0.0178180   0.0836615  -0.0166900  -0.0144602   0.0296567  -0.0141929
  -0.0454031  -0.0125256  -0.0375668  -0.0141794  -0.0213575  -0.0386995
  -0.0673296  -0.0286466  -0.0550863   0.1430598  -0.0164518  -0.0305323
  -0.0606589  -0.0123161  -0.0719041  -0.0734128  -0.0101461   0.1130550
   0.0047687   0.1312207  -0.0549848  -0.0490071   0.0723866  -0.0306867
   0.0037463  -0.0053265  -0.0300511  -0.0403881  -0.0143658  -0.0334231
  -0.0385645  -0.0194663  -0.0239648   0.0865243  -0.0241988  -0.0323372
  -0.0367505  -0.0142342  -0.0337972  -0.0416426  -0.0085949   0.0839035
   0.0155877   0.0902324   0.0080833  -0.0041036   0.0274861  -0.0149297
   1.2602782   1.1866690   1.6552477   1.5375193   0.2226087  -0.1724570
  -0.1705458  -0.1937523  -0.3343476  -0.2389190  -0.2992345  -0.2083005
  -0.0017230   0.0025966  -0.0034913  -0.0042683   0.0021187   0.0117585
  -0.0109965   0.0025237  -0.0024660   0.0163447   0.0042877   0.0184187
   0.0059729   0.0050571   0.0008980   0.0058453   0.0007433   0.0180346
  -0.0002501   0.0045830   0.0020785   0.0037049   0.0059211  -0.0004018
   0.0055877  -0.0089342   0.0053434   0.0018226  -0.0005460  -0.0048082
  -0.0027822  -0.0022279  -0.0002478  -0.0049490  -0.0028534  -0.0023785
  -0.0000499   0.0006723  -0.0000421  -0.0003510   0.0025141  -0.0402805
   0.0035165  -0.0424947  -0.0301273  -0.0521110  -0.0441876  -0.0540541
  -0.0067369  -0.0436230  -0.0010881  -0.0354941  -0.0050444  -0.0530129
  -0.0069527  -0.0504237  -0.0019745  -0.0006668  -0.0075753   0.0015709
  -0.0492088  -0.0058019  -0.0464429  -0.0066984  -0.0067937  -0.0403849
  -0.0078591  -0.0443301   0.0056147  -0.0078886   0.0028059  -0.0015704
  -0.0436388  -0.0073295  -0.0465638  -0.0052134  -0.0278621  -0.0000450
  -0.0349610  -0.0072625  -0.0487775  -0.0477717  -0.0496165  -0.0478026
  -0.0481168   0.0034559  -0.0434660   0.0035395   0.0027033   0.0154623
   0.0079413   0.0152609  -0.0057164   0.0031056   0.0010821   0.0031539
   0.0095186   0.0173705   0.0144903   0.0008293   0.0103147   0.0014319
   0.0132994   0.0104063   0.0277677   0.0210823   0.0306313   0.0147673
   0.0072452  -0.0100905   0.0193574  -0.0103075  -0.0052537  -0.0028617
   0.0052875  -0.0009968   0.0052574   0.0007895   0.0064430  -0.0045257
   0.0075672   0.0041339   0.0038182   0.0075412   0.0037703  -0.0067196
   0.0032651   0.0025239  -0.0002136   0.0029270   0.0033501   0.0047910
  -0.0028562   0.0019570   0.0022599   0.0022144  -0.0008492   0.0004887
  -0.0014113   0.0059638   0.0129659   0.0072772   0.0104826   0.0157044
   0.0040757  -0.1083006   0.0038040  -0.1138406  -0.1145479  -0.1040953
  -0.0960381  -0.1145754  -0.0112723  -0.0749284  -0.0070620  -0.0825599
  -0.0145473  -0.1348660  -0.0155138  -0.1164607  -0.0090010   0.0042053
  -0.0130115   0.0031098
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      427.13 TCPU      417.37
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      436.61 TCPU      426.76
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      438.90 TCPU      429.03
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980367393   1455.9980045185
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      443.67 TCPU      433.78
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  17 ETOT(AU) -4.791868651554E+04 DETOT -1.52E-03 tst  2.46E-03 PX  1.33E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      444.82 TCPU      434.91
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      449.96 TCPU      439.97
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.1998063E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.7126793E-01 AU
 DIRECT ENERGY BAND GAP:  -1.9446 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1775282E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.4289493E-01 AU
 DIRECT ENERGY BAND GAP:  -1.7787 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      449.96 TCPU      439.98
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      450.11 TCPU      440.12
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      451.04 TCPU      441.05
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      451.05 TCPU      441.05
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8619536   5.9215078   5.8663008   5.9288745   5.9948577   5.9695314
   6.0025649   5.9740981   5.9727845   5.9781427   5.9788870   5.9794800
   6.0004416   5.9694984   6.0065238   5.9642386   6.0044954   5.9746044
   5.9963725   5.9790596   5.9953879   5.9997207   6.0025183   5.9898660
   5.9742605   5.9961789   5.9681508   6.0017948   0.9163044   0.8607559
   0.9028227   0.8884867   0.8635778   0.8573473   0.8557302   0.8646078
   0.9007259   0.8862755   0.8985636   0.8710581   0.8812044   0.8651656
   0.8888878   0.8602174   0.8984075   0.9066535   0.9063268   0.8942999
   0.8818949   0.8995636   0.8716570   0.9181348   0.9141445   0.8621269
   0.8913390   0.8623270   0.8748298   0.8969961   0.8967770   0.8958802
   0.8449179   0.8662352   0.8505895   0.8819284   0.8632540   0.8930098
   0.8757841   0.9005398   0.8532751   0.8450826   0.8401904   0.8460559
   0.8836681   0.9125932   0.8519757   0.8926072   0.8580782   0.8394993
   0.8531141   0.8341182   0.8593285   0.8694638   0.8853746   0.8842308
   0.8935191   0.8707433   0.8772279   0.8695892   0.9023848   0.8678532
   0.9091762   0.8639005   0.8947871   0.8876782   0.8989632   0.8963093
   0.8350453   0.8561503   0.8372334   0.8577433  24.8918926  24.8170772
  24.8799837  24.8897834  24.9367172  24.9425423  24.8866020  24.9272603
  24.9461053  24.7133817  24.9327135  24.9377570  24.9230972  24.9598917
  24.8898014  24.8739241  24.9501192  24.7020558  24.8864433  24.7097172
  24.8969229  24.8817312  24.8638810  24.8866870   7.1881520   7.1287947
   7.1903188   7.1078757   7.1112019   7.1054152   7.1084931   7.0956371
   7.1885992   7.1100327   7.1832475   7.1237503   7.1788415   7.1115128
   7.1777374   7.1119298   7.1894073   7.1776711   7.1836876   7.1927303
   7.1154367   7.1955380   7.1238324   7.1834450   8.6649585   8.7114943
   8.6232001   8.6145424   8.6558026   8.6399813   8.6520642   8.6641991
   8.3899432   8.4345595   8.4045665   8.3957509   8.4152525   8.4562042
   8.4564505   8.4639831   8.4523447   8.4574826   8.4231423   8.4454548
   8.4591694   8.4292697   8.4444820   8.4409946   8.4252167   8.4582272
   8.4627521   8.4631529   8.3749934   8.4058462   8.4003459   8.3874163
   8.4035572   8.4515908   8.4204455   8.4129522   8.4453792   8.4711529
   8.4459677   8.4753676   8.4716137   8.4844280   8.4385098   8.4713234
   8.4722702   8.4405737   8.4494296   8.4408384   8.4405579   8.4927270
   8.5002609   8.4822004   8.4045519   8.4148245   8.4173102   8.4121554
   8.4637545   8.5045683   8.4793211   8.4761184   8.4886732   8.5193671
   8.5035473   8.5211271   8.5265042   8.5276042   8.4864638   8.5347616
   8.5123860   8.4811204   8.4803826   8.4845715   8.4948065   8.5287198
   8.5417247   8.5287927   8.4504240   8.4614442   8.4873591   8.4678296
   8.4314999   8.4790489   8.4572633   8.4440308   8.4712943   8.4951908
   8.4717484   8.4993894   8.4999677   8.5025644   8.4632154   8.4925377
   8.5005428   8.4706969   8.4902283   8.4700248   8.4640289   8.5080504
   8.5030425   8.5036771   8.4376893   8.4540340   8.4669233   8.4464430
   8.3883467   8.3878874   8.1125964   8.1947722   9.4449284   9.4585824
   9.4679265   9.4790683   9.4352497   9.4095354   9.3921792   9.4066872
   5.4415747   5.4746340   5.4597073   5.4650493   6.2464528   6.2428459
   6.2455918   6.2462695   6.2410853   6.2414407   6.2433391   6.2433202
   6.2338109   6.2476439   6.2392139   6.2396673   6.2370069   6.2460902
   6.2409051   6.2502647   6.2411919   6.2451390   6.2378610   6.2400692
   5.4501803   5.4537360   5.4672889   5.4738631   5.4417177   5.4717630
   5.4249091   5.4465052   5.4608937   5.4494040   5.4619596   5.4329748
   5.4555408   5.4711416   5.4567845   5.4631215   5.9011199   5.8560827
   5.8973965   5.8677257   5.8464161   5.8532395   5.8463107   5.8624042
   5.8947445   5.8646471   5.8959899   5.8546577   5.8778280   5.8513489
   5.8812327   5.8508386   5.8903334   5.8949352   5.9012514   5.8824344
   5.8562090   5.8919783   5.8560360   5.8974532   5.9354494   5.8941873
   5.9178294   5.8856531   5.9012818   5.9275154   5.9118524   5.9298665
   5.8790297   5.9067934   5.8848231   5.9185265   5.8890455   5.9300190
   5.8973254   5.9348756   5.8932603   5.8877114   5.8906428   5.8823706
   5.9125458   5.9369021   5.8875329   5.9194532   6.2603016   6.2512493
   6.2508839   6.2584297   6.2437137   6.2413998   6.2523749   6.2454576
   6.2489192   6.2477353   6.2501653   6.2476781   6.2425371   6.2505953
   6.2517079   6.2496351   6.2543655   6.2527293   6.2433460   6.2550794
   6.2584352   6.2491890   6.2598056   6.2567874   5.4593254   5.4631001
   5.4747212   5.4570499   5.4615583   5.4530274   5.4479372   5.4698169
   5.4565904   5.4234058   5.4815294   5.4361780   5.4609102   5.4592303
   5.4655564   5.4464444   5.4664819   5.4455528   5.4656480   5.4307492
   5.4670190   5.4642337   5.4737286   5.4477680   5.4732181   5.4628512
   5.4370365   5.4717109   6.2628490   6.2425356   6.2531434   6.2504275
   5.9286295   5.8769204   5.9231531   5.8642744   5.8640198   5.8778741
   5.8933113   5.9008275   5.9318117   5.8659302   5.9362110   5.8776363
   5.9236041   5.8697815   5.9337997   5.8811206   5.9408807   5.9245396
   5.9335017   5.9159774
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1093968  -0.0184549  -0.1252542  -0.0176803  -0.0022142  -0.0653554
  -0.0025755  -0.0767118  -0.0975960  -0.0572704  -0.0516538  -0.0578744
   0.0073043  -0.0570836  -0.0007968  -0.0614360   0.0034401  -0.0926448
   0.0079125  -0.0739736   0.0006761   0.0039255   0.0072726   0.0002932
  -0.0588929   0.0052205  -0.0901327   0.0071180  -0.0007046  -0.0003279
  -0.0004347  -0.0003282   0.0001593   0.0010473   0.0004936   0.0010578
   0.0010208   0.0003301   0.0006992   0.0007084   0.0012483   0.0008970
   0.0016205   0.0009659   0.0006304   0.0004160   0.0011958   0.0003857
   0.0001629   0.0009672   0.0004946   0.0009965   0.0008592  -0.0000217
   0.0007930   0.0002245  -0.0002082   0.0007294  -0.0004656   0.0004784
   0.0008345   0.0012305   0.0009810   0.0009220  -0.0007013   0.0004303
  -0.0008364   0.0004165   0.0001931   0.0010327   0.0010218   0.0009832
   0.0002395  -0.0004092   0.0004418  -0.0003039   0.0001140   0.0053497
   0.0002742   0.0051310   0.0051803   0.0051410   0.0044491   0.0057578
   0.0009103   0.0032166   0.0012060   0.0038953   0.0009639   0.0061884
   0.0010480   0.0057155   0.0008817  -0.0000163   0.0008192  -0.0001611
   0.0052799   0.0017647   0.0054525   0.0015963   1.3997347   3.2955860
   1.3768032   1.2716594   0.8093037   1.7360690   1.3822453   1.7319145
   1.8286236   4.2066873   0.9509557   1.8243804   1.5939714   0.8046152
   1.5388790   1.3754681   0.8490719   4.2256233   3.7532283   4.2163033
   1.3130400   1.2858069  -1.3818435   1.3401962  -0.0015704  -0.2428410
  -0.0003845  -0.2415460  -0.2153999  -0.2753427  -0.2482412  -0.2800336
  -0.0086542  -0.2706825   0.0063610  -0.2629306  -0.0027301  -0.2184372
  -0.0077093  -0.2297261   0.0045174   0.0003714  -0.0072696   0.0012847
  -0.2561288   0.0007097  -0.2284941  -0.0025301   0.1633566  -0.1110022
  -0.3925212  -0.4327172  -0.2749755   0.2649278  -0.0215222   0.1703460
  -0.0173978   0.0097605  -0.0122302  -0.0211654  -0.0219314  -0.0229392
  -0.0304135  -0.0104113  -0.0227150   0.0542442  -0.0267351  -0.0277286
  -0.0254302  -0.0220092  -0.0356893  -0.0314520  -0.0146321   0.0902755
   0.0229109   0.0686565  -0.0101210  -0.0243516   0.0209988  -0.0076054
  -0.0162142   0.0226997  -0.0232237  -0.0269637  -0.0059647  -0.0264399
  -0.0337700  -0.0177999  -0.0303300   0.1110894  -0.0218008  -0.0333604
  -0.0273186  -0.0032245  -0.0138865  -0.0300950  -0.0212796   0.0810814
   0.0178654   0.0833439  -0.0166142  -0.0144017   0.0294470  -0.0141165
  -0.0447027  -0.0121735  -0.0373867  -0.0140662  -0.0214781  -0.0384415
  -0.0661664  -0.0283747  -0.0546009   0.1432285  -0.0157042  -0.0303433
  -0.0609168  -0.0124998  -0.0730107  -0.0734688  -0.0098722   0.1142409
   0.0044894   0.1322528  -0.0558435  -0.0493594   0.0722317  -0.0305036
   0.0036190  -0.0052167  -0.0295886  -0.0410443  -0.0140813  -0.0334686
  -0.0394788  -0.0193033  -0.0239480   0.0864347  -0.0236994  -0.0326729
  -0.0365673  -0.0139978  -0.0336703  -0.0415968  -0.0086668   0.0838784
   0.0157933   0.0906108   0.0083199  -0.0039448   0.0274708  -0.0147264
   1.2601705   1.1872441   1.6556962   1.5377412   0.2219723  -0.1733319
  -0.1704549  -0.1918491  -0.3319826  -0.2391235  -0.2997284  -0.2103524
  -0.0022308   0.0026276  -0.0034932  -0.0044360   0.0021964   0.0124322
  -0.0108654   0.0031173  -0.0015439   0.0163927   0.0054526   0.0185432
   0.0056779   0.0057230   0.0005833   0.0065855   0.0001109   0.0188225
  -0.0010308   0.0056200   0.0016985   0.0037165   0.0055628  -0.0004398
   0.0053143  -0.0090190   0.0051750   0.0019728  -0.0007091  -0.0047950
  -0.0030766  -0.0022768  -0.0002422  -0.0053212  -0.0029116  -0.0024358
  -0.0001026   0.0006399  -0.0000662  -0.0003844   0.0024678  -0.0404483
   0.0034595  -0.0426692  -0.0301822  -0.0519875  -0.0447620  -0.0542543
  -0.0064735  -0.0438376  -0.0010408  -0.0357702  -0.0048078  -0.0532552
  -0.0066832  -0.0510472  -0.0018828  -0.0008111  -0.0073791   0.0016213
  -0.0498342  -0.0055942  -0.0466026  -0.0064239  -0.0064784  -0.0405356
  -0.0074697  -0.0448316   0.0057803  -0.0076037   0.0028532  -0.0014728
  -0.0441661  -0.0069338  -0.0469657  -0.0049553  -0.0280840   0.0000109
  -0.0355287  -0.0069814  -0.0488271  -0.0484664  -0.0496990  -0.0480701
  -0.0487333   0.0033951  -0.0438324   0.0035193   0.0018177   0.0160610
   0.0071769   0.0160816  -0.0058119   0.0027356   0.0010421   0.0027006
   0.0107599   0.0167194   0.0155914   0.0000311   0.0110382   0.0010273
   0.0141429   0.0100512   0.0278054   0.0223199   0.0307671   0.0158181
   0.0079819  -0.0099797   0.0200756  -0.0102421  -0.0052806  -0.0028631
   0.0051672  -0.0010346   0.0051669   0.0007185   0.0062211  -0.0045579
   0.0075142   0.0041123   0.0038254   0.0074796   0.0038644  -0.0067522
   0.0034299   0.0024280  -0.0001739   0.0026737   0.0033956   0.0047440
  -0.0027801   0.0019121   0.0022908   0.0021161  -0.0009129   0.0004712
  -0.0014124   0.0060191   0.0139215   0.0065470   0.0109787   0.0151620
   0.0039886  -0.1093398   0.0036822  -0.1149973  -0.1162091  -0.1044957
  -0.0967755  -0.1145242  -0.0107424  -0.0763337  -0.0064300  -0.0834140
  -0.0135805  -0.1361575  -0.0145568  -0.1176159  -0.0083585   0.0044310
  -0.0124693   0.0031911
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      451.11 TCPU      441.10
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      460.61 TCPU      450.51
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      462.90 TCPU      452.78
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980366746   1455.9980044824
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      467.68 TCPU      457.53
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  18 ETOT(AU) -4.791868788868E+04 DETOT -1.37E-03 tst  3.44E-03 PX  1.26E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      468.82 TCPU      458.67
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      478.86 TCPU      468.60
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2005374E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.7031955E-01 AU
 DIRECT ENERGY BAND GAP:  -1.8989 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1787400E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.4101835E-01 AU
 DIRECT ENERGY BAND GAP:  -1.6947 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      478.87 TCPU      468.60
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      479.02 TCPU      468.75
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      479.95 TCPU      469.68
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      479.95 TCPU      469.68
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8622406   5.9212365   5.8664437   5.9285729   5.9948085   5.9695199
   6.0025858   5.9740433   5.9727601   5.9780979   5.9789523   5.9794640
   6.0005012   5.9695429   6.0065621   5.9643390   6.0046833   5.9745508
   5.9964169   5.9790541   5.9954126   5.9996722   6.0026101   5.9899050
   5.9742780   5.9962877   5.9680839   6.0018817   0.9162760   0.8609399
   0.9028208   0.8884208   0.8635563   0.8573184   0.8559823   0.8646553
   0.9006682   0.8862544   0.8984434   0.8713728   0.8810702   0.8651669
   0.8886331   0.8603061   0.8983898   0.9066722   0.9062631   0.8943032
   0.8820569   0.8994602   0.8716480   0.9180084   0.9140029   0.8621057
   0.8912524   0.8625140   0.8748928   0.8968941   0.8967392   0.8958973
   0.8449791   0.8661400   0.8505827   0.8816613   0.8633905   0.8929525
   0.8759802   0.9004564   0.8531867   0.8453170   0.8402939   0.8461158
   0.8836287   0.9124956   0.8521621   0.8927180   0.8581198   0.8394578
   0.8531262   0.8341720   0.8594976   0.8694725   0.8855994   0.8842337
   0.8934971   0.8708756   0.8773326   0.8699535   0.9022313   0.8679310
   0.9090790   0.8641233   0.8947356   0.8875776   0.8988754   0.8962546
   0.8352008   0.8560857   0.8370994   0.8576663  24.8919356  24.8170562
  24.8798449  24.8897086  24.9366645  24.9424705  24.8864981  24.9271617
  24.9459036  24.7134254  24.9325326  24.9376734  24.9230644  24.9597304
  24.8894810  24.8738305  24.9501022  24.7025110  24.8863405  24.7099083
  24.8967775  24.8817375  24.8639434  24.8865799   7.1881916   7.1288453
   7.1902154   7.1080307   7.1112069   7.1054152   7.1084790   7.0956950
   7.1885443   7.1105668   7.1832275   7.1241857   7.1786003   7.1114215
   7.1776533   7.1117914   7.1893964   7.1777250   7.1835596   7.1926708
   7.1155214   7.1954456   7.1239445   7.1834159   8.6649991   8.7107219
   8.6228929   8.6142363   8.6556809   8.6401004   8.6527050   8.6643285
   8.3898742   8.4342894   8.4046041   8.3958992   8.4154347   8.4562315
   8.4565150   8.4638207   8.4523611   8.4577046   8.4233058   8.4455930
   8.4591621   8.4293745   8.4442836   8.4411098   8.4251385   8.4582432
   8.4627285   8.4632363   8.3752813   8.4057797   8.4003926   8.3873029
   8.4034942   8.4514348   8.4203772   8.4131468   8.4454516   8.4712116
   8.4461221   8.4751747   8.4717287   8.4843376   8.4388151   8.4711750
   8.4724099   8.4405073   8.4496466   8.4407548   8.4406214   8.4926704
   8.5002022   8.4823827   8.4046055   8.4148497   8.4173710   8.4120786
   8.4639243   8.5044875   8.4793699   8.4761249   8.4886123   8.5194371
   8.5036424   8.5211408   8.5265605   8.5275342   8.4868131   8.5346979
   8.5123959   8.4810504   8.4802825   8.4846049   8.4949341   8.5289693
   8.5416302   8.5286061   8.4503001   8.4614593   8.4873087   8.4679825
   8.4315738   8.4789265   8.4574126   8.4438295   8.4714124   8.4952206
   8.4714992   8.4994465   8.4999628   8.5026770   8.4634688   8.4925158
   8.5005320   8.4708332   8.4901401   8.4699904   8.4639859   8.5082139
   8.5030839   8.5035436   8.4377974   8.4540829   8.4667966   8.4465967
   8.3876171   8.3864026   8.1124801   8.1947389   9.4450385   9.4580704
   9.4678893   9.4788318   9.4358205   9.4095848   9.3921474   9.4066909
   5.4417140   5.4744900   5.4597364   5.4648698   6.2464662   6.2427967
   6.2455892   6.2462334   6.2410175   6.2414659   6.2431077   6.2432877
   6.2338797   6.2473859   6.2393423   6.2393677   6.2372027   6.2459445
   6.2411411   6.2500347   6.2413209   6.2451461   6.2379264   6.2400808
   5.4502548   5.4536097   5.4673036   5.4735948   5.4418703   5.4716532
   5.4251073   5.4464082   5.4608576   5.4495203   5.4619952   5.4331130
   5.4554624   5.4711284   5.4568721   5.4631191   5.9010939   5.8562796
   5.8973312   5.8677750   5.8465756   5.8532206   5.8466413   5.8622907
   5.8946720   5.8648446   5.8958548   5.8551218   5.8777348   5.8513809
   5.8811203   5.8509447   5.8903336   5.8949184   5.9011614   5.8824602
   5.8564548   5.8918920   5.8560706   5.8973004   5.9352422   5.8942250
   5.9177593   5.8859867   5.9014515   5.9274241   5.9119278   5.9298150
   5.8792371   5.9068151   5.8849549   5.9182527   5.8892741   5.9298458
   5.8975817   5.9346451   5.8931125   5.8878811   5.8906638   5.8825819
   5.9124264   5.9367361   5.8876630   5.9195074   6.2605062   6.2512125
   6.2510467   6.2582769   6.2437794   6.2415206   6.2523600   6.2455227
   6.2487870   6.2479212   6.2500419   6.2479743   6.2423738   6.2507104
   6.2513357   6.2497261   6.2543757   6.2524277   6.2433291   6.2549032
   6.2584048   6.2492296   6.2596471   6.2567267   5.4592969   5.4630988
   5.4747232   5.4570602   5.4616334   5.4530177   5.4482171   5.4697563
   5.4565907   5.4235731   5.4813512   5.4364427   5.4607906   5.4592759
   5.4652938   5.4465295   5.4664184   5.4452296   5.4655259   5.4307401
   5.4667540   5.4641989   5.4736260   5.4479119   5.4731510   5.4628147
   5.4369934   5.4715365   6.2625016   6.2426992   6.2530582   6.2505867
   5.9285282   5.8769908   5.9231446   5.8645026   5.8645479   5.8778943
   5.8936047   5.9006258   5.9316076   5.8664529   5.9359039   5.8781738
   5.9233309   5.8699674   5.9334802   5.8812608   5.9405931   5.9244757
   5.9334045   5.9160671
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1101784  -0.0173308  -0.1268030  -0.0165560  -0.0021823  -0.0649681
  -0.0025319  -0.0765853  -0.0975913  -0.0576192  -0.0501472  -0.0575555
   0.0069889  -0.0571190  -0.0007888  -0.0605342   0.0031991  -0.0922150
   0.0075102  -0.0731665   0.0005945   0.0040058   0.0069922   0.0002594
  -0.0580443   0.0050528  -0.0907287   0.0068679  -0.0006849  -0.0002774
  -0.0004246  -0.0002854   0.0002210   0.0010348   0.0005744   0.0010734
   0.0009289   0.0004050   0.0006306   0.0008076   0.0010958   0.0009538
   0.0014364   0.0010461   0.0005399   0.0004155   0.0011105   0.0003693
   0.0002151   0.0008405   0.0005271   0.0008428   0.0007619   0.0000080
   0.0007042   0.0002684  -0.0002135   0.0006671  -0.0004781   0.0004269
   0.0008813   0.0011183   0.0010264   0.0008259  -0.0006394   0.0003860
  -0.0007611   0.0003483   0.0001978   0.0011028   0.0010285   0.0010331
   0.0003062  -0.0003980   0.0004786  -0.0002953   0.0001212   0.0054389
   0.0002803   0.0052242   0.0053313   0.0051632   0.0045356   0.0057574
   0.0008688   0.0033245   0.0011395   0.0039836   0.0008835   0.0063052
   0.0009665   0.0058164   0.0008249  -0.0000424   0.0007731  -0.0001669
   0.0053513   0.0016650   0.0055653   0.0014975   1.3998564   3.2936211
   1.3732540   1.2718251   0.8080370   1.7363324   1.3818581   1.7319379
   1.8287563   4.2064339   0.9461929   1.8235184   1.5944557   0.8049557
   1.5354474   1.3747365   0.8488498   4.2241657   3.7530376   4.2154289
   1.3149623   1.2857384  -1.3809336   1.3401707  -0.0016463  -0.2427167
  -0.0004589  -0.2410729  -0.2150081  -0.2748363  -0.2494158  -0.2802657
  -0.0082363  -0.2688979   0.0062963  -0.2622910  -0.0025991  -0.2190173
  -0.0074809  -0.2307325   0.0044938   0.0003969  -0.0069534   0.0014409
  -0.2565940   0.0008819  -0.2275050  -0.0022655   0.1633970  -0.1101948
  -0.3932930  -0.4334363  -0.2754188   0.2641599  -0.0140301   0.1713602
  -0.0173721   0.0093224  -0.0120278  -0.0211022  -0.0220684  -0.0228932
  -0.0299407  -0.0103209  -0.0226924   0.0539389  -0.0265158  -0.0277261
  -0.0255691  -0.0218324  -0.0363459  -0.0311165  -0.0146593   0.0906078
   0.0229275   0.0686967  -0.0100797  -0.0244248   0.0207854  -0.0077589
  -0.0163099   0.0224400  -0.0232347  -0.0268272  -0.0058226  -0.0263440
  -0.0337186  -0.0179088  -0.0298110   0.1116115  -0.0212029  -0.0337693
  -0.0270393  -0.0032528  -0.0139481  -0.0304376  -0.0212371   0.0815440
   0.0179061   0.0830559  -0.0165405  -0.0143504   0.0292460  -0.0140466
  -0.0440632  -0.0118488  -0.0372199  -0.0139645  -0.0215934  -0.0382058
  -0.0650779  -0.0281464  -0.0541524   0.1433788  -0.0149966  -0.0301740
  -0.0611564  -0.0126780  -0.0740893  -0.0735256  -0.0096123   0.1153074
   0.0042053   0.1331956  -0.0566471  -0.0496930   0.0720799  -0.0303326
   0.0034937  -0.0051202  -0.0291617  -0.0416718  -0.0138200  -0.0335086
  -0.0403658  -0.0191588  -0.0239321   0.0863478  -0.0232286  -0.0329958
  -0.0363968  -0.0137796  -0.0335367  -0.0415570  -0.0087348   0.0838313
   0.0159890   0.0909452   0.0085277  -0.0037972   0.0274461  -0.0145404
   1.2600658   1.1877658   1.6561390   1.5379388   0.2213450  -0.1742441
  -0.1703695  -0.1899972  -0.3297646  -0.2393223  -0.3002016  -0.2123908
  -0.0026927   0.0026637  -0.0034974  -0.0045910   0.0022681   0.0130644
  -0.0107427   0.0036769  -0.0006815   0.0164363   0.0065394   0.0186616
   0.0053979   0.0063565   0.0002918   0.0072816  -0.0004797   0.0195609
  -0.0017582   0.0065963   0.0013444   0.0037098   0.0052249  -0.0004783
   0.0050528  -0.0090974   0.0050115   0.0021236  -0.0008670  -0.0047808
  -0.0033258  -0.0023184  -0.0002372  -0.0056592  -0.0029655  -0.0024888
  -0.0001578   0.0006087  -0.0000913  -0.0004166   0.0024233  -0.0406175
   0.0034040  -0.0428498  -0.0302482  -0.0518719  -0.0453190  -0.0544453
  -0.0062193  -0.0440444  -0.0009925  -0.0360489  -0.0045791  -0.0535017
  -0.0064211  -0.0516554  -0.0017943  -0.0009496  -0.0071883   0.0016695
  -0.0504429  -0.0053864  -0.0467654  -0.0061538  -0.0061731  -0.0406899
  -0.0070927  -0.0453241   0.0059289  -0.0073325   0.0028971  -0.0013786
  -0.0446799  -0.0065607  -0.0473573  -0.0047067  -0.0282957   0.0000658
  -0.0360722  -0.0067125  -0.0488792  -0.0491163  -0.0497773  -0.0483246
  -0.0493276   0.0033363  -0.0441911   0.0035001   0.0009882   0.0166287
   0.0064602   0.0168532  -0.0059023   0.0023878   0.0010038   0.0022764
   0.0119228   0.0161114   0.0166218  -0.0007142   0.0117233   0.0006511
   0.0149361   0.0097151   0.0278436   0.0234692   0.0308910   0.0168036
   0.0086813  -0.0098758   0.0207527  -0.0101822  -0.0053077  -0.0028682
   0.0050540  -0.0010747   0.0050779   0.0006540   0.0060021  -0.0045893
   0.0074708   0.0040865   0.0038369   0.0074169   0.0039584  -0.0067893
   0.0035948   0.0023292  -0.0001334   0.0024583   0.0034415   0.0047025
  -0.0026991   0.0018708   0.0023266   0.0020188  -0.0009756   0.0004571
  -0.0014127   0.0060746   0.0148275   0.0058607   0.0114494   0.0146547
   0.0039073  -0.1103092   0.0035664  -0.1160769  -0.1177143  -0.1048858
  -0.0974099  -0.1144706  -0.0102429  -0.0776521  -0.0058479  -0.0841774
  -0.0126829  -0.1373309  -0.0136672  -0.1186643  -0.0077678   0.0046397
  -0.0119615   0.0032677
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      480.01 TCPU      469.72
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      489.51 TCPU      479.13
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      491.79 TCPU      481.40
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980366148   1455.9980044533
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      496.57 TCPU      486.15
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  19 ETOT(AU) -4.791868914482E+04 DETOT -1.26E-03 tst  4.74E-03 PX  1.22E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      497.73 TCPU      487.30
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      502.86 TCPU      492.35
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2011727E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6947103E-01 AU
 DIRECT ENERGY BAND GAP:  -1.8585 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1797732E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.3930450E-01 AU
 DIRECT ENERGY BAND GAP:  -1.6199 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      502.87 TCPU      492.35
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      503.02 TCPU      492.50
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      503.95 TCPU      493.43
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      503.95 TCPU      493.43
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8625033   5.9210222   5.8665674   5.9283353   5.9947692   5.9695158
   6.0026042   5.9740066   5.9727465   5.9780521   5.9790340   5.9794611
   6.0005438   5.9696037   6.0065835   5.9644658   6.0048182   5.9745064
   5.9964347   5.9790496   5.9954264   5.9996371   6.0026792   5.9899393
   5.9743053   5.9963716   5.9680195   6.0019475   0.9162429   0.8610936
   0.9028193   0.8883619   0.8635478   0.8572936   0.8561995   0.8646955
   0.9006187   0.8862406   0.8983421   0.8716544   0.8809563   0.8651626
   0.8884141   0.8603777   0.8983763   0.9066910   0.9062124   0.8943091
   0.8821906   0.8993749   0.8716367   0.9178975   0.9138773   0.8620836
   0.8911804   0.8626792   0.8749476   0.8968086   0.8967148   0.8959159
   0.8450285   0.8660612   0.8505769   0.8814326   0.8635229   0.8929033
   0.8761499   0.9003755   0.8531111   0.8455177   0.8403808   0.8461732
   0.8835912   0.9124009   0.8523214   0.8928133   0.8581508   0.8394193
   0.8531370   0.8342197   0.8596505   0.8694762   0.8857862   0.8842252
   0.8934798   0.8709948   0.8774259   0.8702707   0.9021056   0.8679938
   0.9090042   0.8643082   0.8946870   0.8874901   0.8988017   0.8962100
   0.8353339   0.8560346   0.8369846   0.8576049  24.8919708  24.8170335
  24.8797022  24.8896352  24.9365982  24.9423760  24.8863958  24.9270459
  24.9457065  24.7134687  24.9323499  24.9375772  24.9230307  24.9595882
  24.8892630  24.8737681  24.9500671  24.7027542  24.8862357  24.7100395
  24.8966427  24.8817393  24.8640039  24.8864710   7.1882328   7.1288887
   7.1901234   7.1081699   7.1112156   7.1054310   7.1084842   7.0957491
   7.1885026   7.1110757   7.1832170   7.1245990   7.1783816   7.1113158
   7.1775577   7.1116500   7.1893839   7.1777763   7.1834463   7.1926123
   7.1155846   7.1953694   7.1240229   7.1833974   8.6650362   8.7100210
   8.6226233   8.6139315   8.6555608   8.6402178   8.6533599   8.6644562
   8.3898165   8.4340402   8.4046327   8.3960316   8.4155741   8.4562529
   8.4565597   8.4636738   8.4523878   8.4579007   8.4234466   8.4457012
   8.4591690   8.4294706   8.4441110   8.4412120   8.4250674   8.4582600
   8.4627106   8.4633004   8.3755677   8.4057237   8.4004383   8.3872205
   8.4034507   8.4512899   8.4203228   8.4133138   8.4455114   8.4712657
   8.4462617   8.4750053   8.4718341   8.4842692   8.4390660   8.4710420
   8.4725245   8.4404681   8.4498575   8.4406964   8.4406744   8.4926092
   8.5001509   8.4825340   8.4046564   8.4148748   8.4174154   8.4120062
   8.4640686   8.5044062   8.4794078   8.4761377   8.4885640   8.5195067
   8.5037193   8.5211221   8.5266197   8.5274777   8.4871039   8.5346311
   8.5124119   8.4810000   8.4802028   8.4846415   8.4950460   8.5291949
   8.5415462   8.5284473   8.4502116   8.4614800   8.4872503   8.4681065
   8.4316476   8.4788090   8.4575271   8.4436647   8.4715086   8.4952601
   8.4712831   8.4994766   8.4999711   8.5027794   8.4636833   8.4924929
   8.5005316   8.4709500   8.4900639   8.4699623   8.4639504   8.5083365
   8.5031102   8.5034281   8.4379229   8.4541210   8.4666894   8.4467286
   8.3869454   8.3851211   8.1123473   8.1947022   9.4451539   9.4575439
   9.4678575   9.4786570   9.4363495   9.4096262   9.3921191   9.4066377
   5.4418588   5.4743569   5.4597701   5.4647005   6.2464851   6.2427604
   6.2455889   6.2462056   6.2409631   6.2414799   6.2429312   6.2432782
   6.2339319   6.2471734   6.2394407   6.2391381   6.2373489   6.2458444
   6.2413326   6.2498609   6.2414258   6.2451817   6.2379758   6.2400849
   5.4503270   5.4534982   5.4673205   5.4733401   5.4420250   5.4715495
   5.4253044   5.4463097   5.4608221   5.4496271   5.4620194   5.4332565
   5.4553812   5.4711124   5.4569537   5.4631092   5.9010648   5.8564340
   5.8972748   5.8678169   5.8467281   5.8532026   5.8469150   5.8621899
   5.8946072   5.8650343   5.8957429   5.8555137   5.8776499   5.8514053
   5.8810373   5.8510235   5.8903356   5.8949204   5.9010858   5.8824929
   5.8566444   5.8918227   5.8561031   5.8971800   5.9350670   5.8942483
   5.9177030   5.8862538   5.9015956   5.9273552   5.9119916   5.9297673
   5.8794040   5.9068210   5.8850687   5.9180381   5.8894832   5.9297071
   5.8977900   5.9344501   5.8929985   5.8880503   5.8906656   5.8827786
   5.9123270   5.9365989   5.8877650   5.9195477   6.2606721   6.2511827
   6.2511749   6.2581497   6.2438201   6.2416115   6.2523332   6.2455799
   6.2486846   6.2480579   6.2499513   6.2482174   6.2422459   6.2508077
   6.2510667   6.2498131   6.2543845   6.2522216   6.2433250   6.2547529
   6.2583941   6.2492702   6.2595183   6.2566878   5.4592637   5.4631002
   5.4747230   5.4570698   5.4617109   5.4530121   5.4484720   5.4696824
   5.4565874   5.4237379   5.4811890   5.4366897   5.4606864   5.4593133
   5.4650453   5.4466098   5.4663539   5.4449396   5.4654103   5.4307402
   5.4665082   5.4641672   5.4735304   5.4480497   5.4731014   5.4627822
   5.4369601   5.4713673   6.2622303   6.2428353   6.2529841   6.2507226
   5.9284295   5.8770428   5.9231310   5.8646885   5.8649953   5.8778979
   5.8938369   5.9004417   5.9314496   5.8669212   5.9356580   5.8786676
   5.9231138   5.8701271   5.9332254   5.8813749   5.9403455   5.9244113
   5.9333211   5.9161374
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1109034  -0.0162838  -0.1282777  -0.0155057  -0.0021534  -0.0645898
  -0.0024912  -0.0764483  -0.0975327  -0.0579492  -0.0487027  -0.0572546
   0.0066922  -0.0571353  -0.0007846  -0.0596460   0.0029706  -0.0917777
   0.0071304  -0.0723784   0.0005133   0.0040741   0.0067258   0.0002279
  -0.0572293   0.0048839  -0.0912855   0.0066224  -0.0006674  -0.0002342
  -0.0004159  -0.0002476   0.0002755   0.0010235   0.0006460   0.0010879
   0.0008480   0.0004714   0.0005713   0.0008986   0.0009628   0.0010022
   0.0012751   0.0011170   0.0004603   0.0004168   0.0010355   0.0003548
   0.0002631   0.0007301   0.0005551   0.0007075   0.0006761   0.0000348
   0.0006254   0.0003095  -0.0002200   0.0006113  -0.0004892   0.0003819
   0.0009234   0.0010185   0.0010667   0.0007414  -0.0005819   0.0003474
  -0.0006909   0.0002872   0.0002026   0.0011658   0.0010352   0.0010773
   0.0003675  -0.0003881   0.0005126  -0.0002878   0.0001279   0.0055211
   0.0002860   0.0053103   0.0054689   0.0051849   0.0046115   0.0057564
   0.0008306   0.0034251   0.0010795   0.0040633   0.0008105   0.0064110
   0.0008926   0.0059077   0.0007736  -0.0000663   0.0007308  -0.0001723
   0.0054168   0.0015739   0.0056716   0.0014069   1.4000019   3.2917692
   1.3698520   1.2720353   0.8068388   1.7365939   1.3815436   1.7319444
   1.8288890   4.2062135   0.9417125   1.8226820   1.5949477   0.8053229
   1.5321582   1.3740390   0.8486444   4.2229533   3.7528571   4.2146739
   1.3168842   1.2856823  -1.3800195   1.3401594  -0.0017180  -0.2425805
  -0.0005297  -0.2406082  -0.2146235  -0.2743532  -0.2504812  -0.2804733
  -0.0078591  -0.2670946   0.0062133  -0.2615945  -0.0025472  -0.2195802
  -0.0073439  -0.2316968   0.0044395   0.0004166  -0.0066843   0.0015841
  -0.2570148   0.0010163  -0.2265481  -0.0020434   0.1634451  -0.1095381
  -0.3940158  -0.4341568  -0.2758669   0.2633880  -0.0068553   0.1723054
  -0.0173513   0.0089045  -0.0118359  -0.0210396  -0.0222045  -0.0228567
  -0.0294994  -0.0102388  -0.0226733   0.0536766  -0.0263121  -0.0277314
  -0.0256969  -0.0216653  -0.0369672  -0.0307996  -0.0146868   0.0908546
   0.0229359   0.0687230  -0.0100589  -0.0244941   0.0205827  -0.0079119
  -0.0164046   0.0221910  -0.0232416  -0.0267068  -0.0056832  -0.0262550
  -0.0336612  -0.0180104  -0.0293307   0.1120768  -0.0206461  -0.0341618
  -0.0267917  -0.0032825  -0.0140256  -0.0307665  -0.0211986   0.0819603
   0.0179405   0.0827945  -0.0164690  -0.0143053   0.0290530  -0.0139820
  -0.0434786  -0.0115501  -0.0370653  -0.0138728  -0.0217038  -0.0379902
  -0.0640587  -0.0279576  -0.0537375   0.1435114  -0.0143266  -0.0300232
  -0.0613787  -0.0128506  -0.0751375  -0.0735826  -0.0093653   0.1162649
   0.0039182   0.1340592  -0.0573984  -0.0500092   0.0719308  -0.0301725
   0.0033711  -0.0050360  -0.0287670  -0.0422727  -0.0135800  -0.0335432
  -0.0412261  -0.0190310  -0.0239169   0.0862644  -0.0227854  -0.0333067
  -0.0362378  -0.0135782  -0.0333955  -0.0415215  -0.0087984   0.0837640
   0.0161744   0.0912410   0.0087092  -0.0036596   0.0274132  -0.0143702
   1.2599689   1.1882546   1.6565687   1.5381232   0.2207270  -0.1751933
  -0.1702893  -0.1881972  -0.3276839  -0.2395151  -0.3006548  -0.2144093
  -0.0031127   0.0027037  -0.0035037  -0.0047336   0.0023343   0.0136583
  -0.0106274   0.0042050   0.0001253   0.0164761   0.0075540   0.0187745
   0.0051318   0.0069594   0.0000214   0.0079370  -0.0010318   0.0202535
  -0.0024362   0.0075162   0.0010144   0.0036864   0.0049057  -0.0005170
   0.0048034  -0.0091691   0.0048535   0.0022735  -0.0010192  -0.0047657
  -0.0035355  -0.0023531  -0.0002326  -0.0059661  -0.0030153  -0.0025381
  -0.0002147   0.0005789  -0.0001171  -0.0004474   0.0023802  -0.0407872
   0.0033500  -0.0430349  -0.0303238  -0.0517637  -0.0458569  -0.0546273
  -0.0059739  -0.0442433  -0.0009434  -0.0363274  -0.0043582  -0.0537509
  -0.0061663  -0.0522476  -0.0017092  -0.0010818  -0.0070031   0.0017154
  -0.0510337  -0.0051788  -0.0469307  -0.0058881  -0.0058771  -0.0408473
  -0.0067274  -0.0458064   0.0060612  -0.0070741   0.0029378  -0.0012874
  -0.0451793  -0.0062081  -0.0477376  -0.0044668  -0.0284969   0.0001200
  -0.0365905  -0.0064547  -0.0489334  -0.0497224  -0.0498514  -0.0485655
  -0.0499000   0.0032793  -0.0445416   0.0034819   0.0002104   0.0171673
   0.0057874   0.0175792  -0.0059874   0.0020607   0.0009670   0.0018791
   0.0130131   0.0155430   0.0175865  -0.0014110   0.0123724   0.0003014
   0.0156817   0.0093966   0.0278825   0.0245358   0.0310043   0.0177276
   0.0093459  -0.0097781   0.0213914  -0.0101271  -0.0053346  -0.0028765
   0.0049473  -0.0011162   0.0049908   0.0005954   0.0057877  -0.0046198
   0.0074356   0.0040571   0.0038519   0.0073544   0.0040515  -0.0068297
   0.0037583   0.0022289  -0.0000926   0.0022779   0.0034874   0.0046663
  -0.0026146   0.0018329   0.0023659   0.0019235  -0.0010373   0.0004459
  -0.0014124   0.0061298   0.0156866   0.0052149   0.0118963   0.0141797
   0.0038313  -0.1112140   0.0034562  -0.1170849  -0.1190745  -0.1052661
  -0.0979502  -0.1144150  -0.0097711  -0.0788878  -0.0053115  -0.0848562
  -0.0118488  -0.1383958  -0.0128393  -0.1196145  -0.0072250   0.0048321
  -0.0114858   0.0033398
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      504.02 TCPU      493.48
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      513.50 TCPU      502.87
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      515.79 TCPU      505.15
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980365574   1455.9980044295
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      520.57 TCPU      509.89
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  20 ETOT(AU) -4.791869030530E+04 DETOT -1.16E-03 tst  4.77E-03 PX  1.18E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      521.71 TCPU      511.03
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      526.85 TCPU      516.09
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2017292E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6870716E-01 AU
 DIRECT ENERGY BAND GAP:  -1.8226 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1806632E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.3775389E-01 AU
 DIRECT ENERGY BAND GAP:  -1.5535 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      526.86 TCPU      516.10
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      527.01 TCPU      516.24
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      527.94 TCPU      517.17
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      527.94 TCPU      517.17
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8627445   5.9208479   5.8666723   5.9281429   5.9947377   5.9695146
   6.0026204   5.9739800   5.9727388   5.9780053   5.9791205   5.9794660
   6.0005760   5.9696720   6.0065943   5.9646068   6.0049198   5.9744635
   5.9964414   5.9790402   5.9954345   5.9996130   6.0027329   5.9899719
   5.9743383   5.9964426   5.9679555   6.0020031   0.9162064   0.8612233
   0.9028182   0.8883092   0.8635506   0.8572719   0.8563902   0.8647310
   0.9005764   0.8862355   0.8982561   0.8719106   0.8808560   0.8651553
   0.8882234   0.8604356   0.8983657   0.9067092   0.9061707   0.8943173
   0.8823009   0.8993033   0.8716244   0.9177994   0.9137643   0.8620609
   0.8911196   0.8628251   0.8749955   0.8967366   0.8966988   0.8959334
   0.8450680   0.8659922   0.8505726   0.8812355   0.8636539   0.8928611
   0.8763009   0.9002989   0.8530475   0.8456950   0.8404541   0.8462292
   0.8835564   0.9123102   0.8524587   0.8928955   0.8581736   0.8393848
   0.8531466   0.8342628   0.8597893   0.8694759   0.8859440   0.8842093
   0.8934673   0.8711047   0.8775102   0.8705517   0.9020011   0.8680461
   0.9089452   0.8644629   0.8946409   0.8874131   0.8987388   0.8961723
   0.8354503   0.8559936   0.8368858   0.8575557  24.8919991  24.8170139
  24.8795627  24.8895640  24.9365159  24.9422674  24.8863018  24.9269225
  24.9455133  24.7135068  24.9321771  24.9374698  24.9229945  24.9594580
  24.8891037  24.8737219  24.9500166  24.7028708  24.8861303  24.7101348
  24.8965202  24.8817367  24.8640649  24.8863621   7.1882732   7.1289231
   7.1900414   7.1082931   7.1112279   7.1054570   7.1085001   7.0957978
   7.1884715   7.1115614   7.1832133   7.1249949   7.1781806   7.1111953
   7.1774548   7.1115025   7.1893695   7.1778258   7.1833439   7.1925564
   7.1156304   7.1953094   7.1240795   7.1833885   8.6650693   8.7093692
   8.6223848   8.6136279   8.6554419   8.6403355   8.6539930   8.6645750
   8.3897692   8.4338092   8.4046554   8.3961519   8.4156831   8.4562700
   8.4565939   8.4635420   8.4524188   8.4580753   8.4235652   8.4457877
   8.4591833   8.4295599   8.4439593   8.4413048   8.4250043   8.4582813
   8.4626962   8.4633518   8.3758500   8.4056744   8.4004812   8.3871603
   8.4034185   8.4511526   8.4202769   8.4134580   8.4455637   8.4713156
   8.4463900   8.4748553   8.4719309   8.4842145   8.4392738   8.4709167
   8.4726203   8.4404475   8.4500601   8.4406549   8.4407208   8.4925502
   8.5001066   8.4826623   8.4047112   8.4148999   8.4174496   8.4119420
   8.4641928   8.5043238   8.4794359   8.4761546   8.4885263   8.5195767
   8.5037863   8.5210850   8.5266787   8.5274315   8.4873481   8.5345614
   8.5124312   8.4809621   8.4801354   8.4846781   8.4951469   8.5293990
   8.5414687   8.5283083   8.4501529   8.4615027   8.4871901   8.4682135
   8.4317195   8.4786983   8.4576183   8.4435253   8.4715900   8.4953050
   8.4710934   8.4994900   8.4999862   8.5028704   8.4638624   8.4924654
   8.5005378   8.4710517   8.4900003   8.4699397   8.4639216   8.5084346
   8.5031291   8.5033290   8.4380594   8.4541507   8.4665962   8.4468429
   8.3863204   8.3839964   8.1122067   8.1946582   9.4452732   9.4570027
   9.4678298   9.4785280   9.4368379   9.4096610   9.3920938   9.4065479
   5.4419997   5.4742353   5.4598054   5.4645421   6.2465070   6.2427382
   6.2455906   6.2461866   6.2409255   6.2414877   6.2428005   6.2432846
   6.2339715   6.2469983   6.2395168   6.2389686   6.2374564   6.2457787
   6.2414899   6.2497312   6.2415107   6.2452307   6.2380116   6.2400839
   5.4503942   5.4534013   5.4673371   5.4731019   5.4421758   5.4714535
   5.4254918   5.4462124   5.4607872   5.4497187   5.4620331   5.4333976
   5.4553017   5.4710949   5.4570278   5.4630942   5.9010331   5.8565571
   5.8972260   5.8678495   5.8468703   5.8531841   5.8471477   5.8620996
   5.8945497   5.8652171   5.8956482   5.8558531   5.8775717   5.8514241
   5.8809752   5.8510820   5.8903368   5.8949342   5.9010206   5.8825297
   5.8567941   5.8917674   5.8561322   5.8970850   5.9349176   5.8942607
   5.9176583   5.8864725   5.9017229   5.9273015   5.9120445   5.9297222
   5.8795402   5.9068160   5.8851675   5.9178665   5.8896764   5.9295939
   5.8979663   5.9342843   5.8929080   5.8882203   5.8906541   5.8829612
   5.9122395   5.9364831   5.8878462   5.9195787   6.2608045   6.2511593
   6.2512753   6.2580477   6.2438478   6.2416790   6.2522997   6.2456289
   6.2486078   6.2481572   6.2498878   6.2484156   6.2421491   6.2508873
   6.2508725   6.2498922   6.2543916   6.2520811   6.2433302   6.2546268
   6.2583990   6.2493087   6.2594160   6.2566662   5.4592273   5.4631009
   5.4747215   5.4570771   5.4617869   5.4530082   5.4487009   5.4695997
   5.4565829   5.4238963   5.4810421   5.4369149   5.4605970   5.4593437
   5.4648171   5.4466835   5.4662901   5.4446775   5.4653021   5.4307467
   5.4662825   5.4641369   5.4734429   5.4481774   5.4730645   5.4627547
   5.4369350   5.4712053   6.2620117   6.2429479   6.2529178   6.2508357
   5.9283362   5.8770839   5.9231158   5.8648454   5.8653892   5.8778918
   5.8940346   5.9002754   5.9313236   5.8673536   5.9354581   5.8791342
   5.9229315   5.8702703   5.9330105   5.8814749   5.9401290   5.9243502
   5.9332456   5.9161936
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1115765  -0.0153077  -0.1296832  -0.0145234  -0.0021271  -0.0642213
  -0.0024529  -0.0763020  -0.0974248  -0.0582616  -0.0473175  -0.0569703
   0.0064119  -0.0571318  -0.0007842  -0.0587705   0.0027512  -0.0913350
   0.0067695  -0.0716097   0.0004317   0.0041309   0.0064713   0.0001981
  -0.0564473   0.0047137  -0.0918062   0.0063809  -0.0006519  -0.0001971
  -0.0004084  -0.0002139   0.0003242   0.0010132   0.0007098   0.0011014
   0.0007766   0.0005306   0.0005202   0.0009829   0.0008466   0.0010437
   0.0011336   0.0011799   0.0003900   0.0004194   0.0009694   0.0003419
   0.0003076   0.0006339   0.0005795   0.0005883   0.0006002   0.0000593
   0.0005554   0.0003481  -0.0002273   0.0005613  -0.0004991   0.0003427
   0.0009615   0.0009295   0.0011026   0.0006669  -0.0005280   0.0003137
  -0.0006251   0.0002323   0.0002072   0.0012225   0.0010419   0.0011166
   0.0004240  -0.0003793   0.0005442  -0.0002814   0.0001342   0.0055970
   0.0002913   0.0053899   0.0055945   0.0052063   0.0046778   0.0057547
   0.0007953   0.0035190   0.0010253   0.0041353   0.0007439   0.0065069
   0.0008252   0.0059904   0.0007271  -0.0000884   0.0006918  -0.0001774
   0.0054770   0.0014904   0.0057719   0.0013235   1.4001658   3.2900228
   1.3665886   1.2722861   0.8056986   1.7368504   1.3812950   1.7319338
   1.8290184   4.2060237   0.9374853   1.8218659   1.5954429   0.8057133
   1.5290027   1.3733711   0.8484534   4.2219305   3.7526836   4.2140160
   1.3188002   1.2856364  -1.3791045   1.3401593  -0.0017865  -0.2424345
  -0.0005977  -0.2401530  -0.2142479  -0.2738925  -0.2514447  -0.2806580
  -0.0075176  -0.2652764   0.0061153  -0.2608429  -0.0025660  -0.2201289
  -0.0072894  -0.2326228   0.0043574   0.0004313  -0.0064580   0.0017152
  -0.2573934   0.0011188  -0.2256235  -0.0018574   0.1634991  -0.1090258
  -0.3946902  -0.4348779  -0.2763171   0.2626130   0.0000343   0.1731912
  -0.0173349   0.0085052  -0.0116533  -0.0209778  -0.0223396  -0.0228284
  -0.0290871  -0.0101640  -0.0226573   0.0534520  -0.0261236  -0.0277433
  -0.0258144  -0.0215072  -0.0375534  -0.0304998  -0.0147140   0.0910295
   0.0229373   0.0687381  -0.0100548  -0.0245595   0.0203900  -0.0080635
  -0.0164977   0.0219522  -0.0232448  -0.0266009  -0.0055464  -0.0261722
  -0.0335986  -0.0181054  -0.0288857   0.1124918  -0.0201274  -0.0345394
  -0.0265723  -0.0033133  -0.0141150  -0.0310814  -0.0211635   0.0823361
   0.0179690   0.0825578  -0.0163995  -0.0142659   0.0288675  -0.0139221
  -0.0429440  -0.0112764  -0.0369216  -0.0137902  -0.0218097  -0.0377927
  -0.0631043  -0.0278050  -0.0533534   0.1436271  -0.0136919  -0.0298896
  -0.0615845  -0.0130175  -0.0761532  -0.0736394  -0.0091305   0.1171273
   0.0036291   0.1348529  -0.0580997  -0.0503090   0.0717839  -0.0300222
   0.0032519  -0.0049632  -0.0284016  -0.0428492  -0.0133595  -0.0335727
  -0.0420600  -0.0189185  -0.0239022   0.0861847  -0.0223686  -0.0336066
  -0.0360890  -0.0133925  -0.0332462  -0.0414891  -0.0088576   0.0836818
   0.0163492   0.0915034   0.0088672  -0.0035311   0.0273733  -0.0142144
   1.2598826   1.1887250   1.6569818   1.5382995   0.2201183  -0.1761792
  -0.1702139  -0.1864486  -0.3257319  -0.2397014  -0.3010887  -0.2164027
  -0.0034944   0.0027466  -0.0035115  -0.0048643   0.0023955   0.0142165
  -0.0105190   0.0047041   0.0008801   0.0165127   0.0085013   0.0188823
   0.0048787   0.0075334  -0.0002298   0.0085546  -0.0015485   0.0209032
  -0.0030686   0.0083835   0.0007069   0.0036480   0.0046040  -0.0005556
   0.0045661  -0.0092343   0.0047014   0.0024215  -0.0011653  -0.0047503
  -0.0037104  -0.0023815  -0.0002280  -0.0062446  -0.0030613  -0.0025840
  -0.0002726   0.0005506  -0.0001431  -0.0004766   0.0023386  -0.0409566
   0.0032975  -0.0432232  -0.0304074  -0.0516626  -0.0463743  -0.0548009
  -0.0057368  -0.0444338  -0.0008940  -0.0366030  -0.0041452  -0.0540012
  -0.0059190  -0.0528233  -0.0016277  -0.0012072  -0.0068235   0.0017593
  -0.0516059  -0.0049719  -0.0470980  -0.0056270  -0.0055900  -0.0410073
  -0.0063733  -0.0462779   0.0061783  -0.0068278   0.0029753  -0.0011991
  -0.0456639  -0.0058744  -0.0481061  -0.0042351  -0.0286875   0.0001732
  -0.0370828  -0.0062074  -0.0489896  -0.0502857  -0.0499213  -0.0487924
  -0.0504509   0.0032242  -0.0448835   0.0034646  -0.0005198   0.0176783
   0.0051555   0.0182625  -0.0060670   0.0017528   0.0009319   0.0015066
   0.0140356   0.0150112   0.0184897  -0.0020634   0.0129874  -0.0000240
   0.0163824   0.0090944   0.0279221   0.0255255   0.0311082   0.0185936
   0.0099776  -0.0096861   0.0219943  -0.0100762  -0.0053611  -0.0028876
   0.0048469  -0.0011587   0.0049062   0.0005423   0.0055792  -0.0046491
   0.0074074   0.0040247   0.0038695   0.0072930   0.0041431  -0.0068724
   0.0039197   0.0021282  -0.0000517   0.0021298   0.0035331   0.0046350
  -0.0025276   0.0017983   0.0024076   0.0018308  -0.0010979   0.0004369
  -0.0014116   0.0061843   0.0165016   0.0046066   0.0123207   0.0137342
   0.0037602  -0.1120592   0.0033512  -0.1180266  -0.1202998  -0.1056366
  -0.0984044  -0.1143578  -0.0093249  -0.0800449  -0.0048170  -0.0854560
  -0.0110732  -0.1393608  -0.0120679  -0.1204745  -0.0067264   0.0050089
  -0.0110399   0.0034074
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      528.01 TCPU      517.22
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      537.50 TCPU      526.62
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      539.79 TCPU      528.90
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980365007   1455.9980044092
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      544.56 TCPU      533.65
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  21 ETOT(AU) -4.791869138648E+04 DETOT -1.08E-03 tst  3.66E-03 PX  1.14E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      545.71 TCPU      534.79
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      551.28 TCPU      540.25
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2022200E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6801448E-01 AU
 DIRECT ENERGY BAND GAP:  -1.7904 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1814379E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.3635229E-01 AU
 DIRECT ENERGY BAND GAP:  -1.4943 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      551.28 TCPU      540.26
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      551.43 TCPU      540.40
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      552.36 TCPU      541.32
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      552.36 TCPU      541.32
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8629643   5.9207025   5.8667586   5.9279839   5.9947122   5.9695145
   6.0026344   5.9739595   5.9727353   5.9779576   5.9792053   5.9794751
   6.0006013   5.9697456   6.0065984   5.9647567   6.0049985   5.9744197
   5.9964432   5.9790246   5.9954383   5.9995966   6.0027750   5.9900037
   5.9743748   5.9965060   5.9678919   6.0020529   0.9161676   0.8613343
   0.9028175   0.8882617   0.8635628   0.8572526   0.8565605   0.8647634
   0.9005401   0.8862396   0.8981824   0.8721472   0.8807650   0.8651465
   0.8880556   0.8604829   0.8983568   0.9067268   0.9061353   0.8943276
   0.8823923   0.8992425   0.8716119   0.9177121   0.9136614   0.8620378
   0.8910676   0.8629546   0.8750381   0.8966753   0.8966881   0.8959488
   0.8450995   0.8659290   0.8505696   0.8810641   0.8637854   0.8928247
   0.8764393   0.9002274   0.8529945   0.8458562   0.8405163   0.8462845
   0.8835242   0.9122238   0.8525784   0.8929666   0.8581905   0.8393548
   0.8531553   0.8343024   0.8599169   0.8694726   0.8860806   0.8841892
   0.8934590   0.8712089   0.8775866   0.8708061   0.9019120   0.8680914
   0.9088963   0.8645942   0.8945967   0.8873450   0.8986838   0.8961394
   0.8355546   0.8559599   0.8368000   0.8575155  24.8920214  24.8169984
  24.8794279  24.8894945  24.9364185  24.9421505  24.8862173  24.9267971
  24.9453236  24.7135367  24.9320181  24.9373530  24.9229545  24.9593335
  24.8889707  24.8736801  24.9499527  24.7029360  24.8860248  24.7102112
  24.8964082  24.8817293  24.8641271  24.8862535   7.1883105   7.1289501
   7.1899679   7.1084024   7.1112455   7.1054895   7.1085235   7.0958403
   7.1884479   7.1120320   7.1832140   7.1253820   7.1779918   7.1110638
   7.1773455   7.1113510   7.1893515   7.1778731   7.1832481   7.1925043
   7.1156643   7.1952632   7.1241246   7.1833868   8.6651005   8.7087511
   8.6221717   8.6133259   8.6553246   8.6404550   8.6545897   8.6646839
   8.3897310   8.4335941   8.4046745   8.3962625   8.4157700   8.4562835
   8.4566231   8.4634236   8.4524508   8.4582319   8.4236635   8.4458586
   8.4592014   8.4296433   8.4438249   8.4413904   8.4249497   8.4583088
   8.4626837   8.4633948   8.3761233   8.4056297   8.4005205   8.3871159
   8.4033931   8.4510207   8.4202369   8.4135837   8.4456122   8.4713621
   8.4465097   8.4747210   8.4720198   8.4841689   8.4394470   8.4707948
   8.4727020   8.4404395   8.4502507   8.4406245   8.4407629   8.4924972
   8.5000683   8.4827731   8.4047724   8.4149250   8.4174778   8.4118876
   8.4643017   8.5042408   8.4794562   8.4761745   8.4884968   8.5196471
   8.5038480   8.5210379   8.5267354   8.5273932   8.4875553   8.5344896
   8.5124522   8.4809323   8.4800728   8.4847125   8.4952399   8.5295847
   8.5413946   8.5281837   8.4501195   8.4615253   8.4871320   8.4683110
   8.4317886   8.4785954   8.4576940   8.4434034   8.4716609   8.4953523
   8.4709256   8.4994932   8.5000040   8.5029507   8.4640107   8.4924321
   8.5005483   8.4711418   8.4899483   8.4699220   8.4638990   8.5085192
   8.5031452   8.5032443   8.4382003   8.4541740   8.4665132   8.4469430
   8.3857333   8.3829943   8.1120627   8.1946072   9.4453958   9.4564474
   9.4678054   9.4784341   9.4372875   9.4096906   9.3920710   9.4064359
   5.4421305   5.4741251   5.4598403   5.4643947   6.2465307   6.2427285
   6.2455940   6.2461753   6.2409042   6.2414925   6.2427055   6.2433013
   6.2340015   6.2468515   6.2395772   6.2388459   6.2375355   6.2457369
   6.2416217   6.2496336   6.2415800   6.2452829   6.2380369   6.2400797
   5.4504550   5.4533179   5.4673524   5.4728808   5.4423200   5.4713660
   5.4256642   5.4461182   5.4607531   5.4497931   5.4620374   5.4335320
   5.4552266   5.4710767   5.4570941   5.4630757   5.9009998   5.8566573
   5.8971836   5.8678729   5.8470019   5.8531643   5.8473515   5.8620178
   5.8944991   5.8653950   5.8955665   5.8561555   5.8774983   5.8514394
   5.8809276   5.8511262   5.8903352   5.8949545   5.9009630   5.8825680
   5.8569165   5.8917232   5.8561575   5.8970097   5.9347899   5.8942645
   5.9176235   5.8866556   5.9018386   5.9272581   5.9120884   5.9296793
   5.8796530   5.9068045   5.8852542   5.9177269   5.8898567   5.9294998
   5.8981224   5.9341427   5.8928338   5.8883901   5.8906333   5.8831309
   5.9121590   5.9363836   5.8879113   5.9196034   6.2609101   6.2511410
   6.2513547   6.2579671   6.2438700   6.2417294   6.2522630   6.2456710
   6.2485505   6.2482302   6.2498450   6.2485786   6.2420759   6.2509515
   6.2507282   6.2499623   6.2543971   6.2519826   6.2433416   6.2545214
   6.2584141   6.2493445   6.2593351   6.2566574   5.4591890   5.4630995
   5.4747196   5.4570811   5.4618593   5.4530045   5.4489050   5.4695118
   5.4565785   5.4240463   5.4809097   5.4371176   5.4605207   5.4593682
   5.4646118   5.4467499   5.4662279   5.4444384   5.4652015   5.4307577
   5.4660768   5.4641067   5.4733642   5.4482933   5.4730374   5.4627324
   5.4369162   5.4710510   6.2618272   6.2430418   6.2528565   6.2509289
   5.9282502   5.8771182   5.9231011   5.8649817   5.8657465   5.8778803
   5.8942144   5.9001256   5.9312199   5.8677599   5.9352927   5.8795805
   5.9227714   5.8704003   5.9328212   5.8815649   5.9399376   5.9242965
   5.9331748   5.9162401
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1122021  -0.0143968  -0.1310240  -0.0136037  -0.0021033  -0.0638632
  -0.0024168  -0.0761480  -0.0972718  -0.0585576  -0.0459898  -0.0567016
   0.0061462  -0.0571086  -0.0007875  -0.0579076   0.0025387  -0.0908893
   0.0064247  -0.0708612   0.0003492   0.0041768   0.0062265   0.0001698
  -0.0556978   0.0045423  -0.0922942   0.0061429  -0.0006381  -0.0001651
  -0.0004020  -0.0001837   0.0003682   0.0010038   0.0007669   0.0011139
   0.0007134   0.0005842   0.0004762   0.0010615   0.0007447   0.0010795
   0.0010091   0.0012361   0.0003278   0.0004233   0.0009109   0.0003304
   0.0003491   0.0005497   0.0006010   0.0004831   0.0005330   0.0000820
   0.0004930   0.0003847  -0.0002349   0.0005162  -0.0005078   0.0003082
   0.0009962   0.0008499   0.0011347   0.0006010  -0.0004772   0.0002843
  -0.0005631   0.0001828   0.0002117   0.0012736   0.0010485   0.0011515
   0.0004763  -0.0003713   0.0005737  -0.0002757   0.0001401   0.0056670
   0.0002964   0.0054636   0.0057087   0.0052271   0.0047355   0.0057527
   0.0007626   0.0036068   0.0009760   0.0042001   0.0006831   0.0065938
   0.0007637   0.0060652   0.0006849  -0.0001088   0.0006559  -0.0001820
   0.0055322   0.0014136   0.0058667   0.0012465   1.4003441   3.2883754
   1.3634554   1.2725742   0.8046079   1.7370999   1.3811058   1.7319058
   1.8291422   4.2058623   0.9334867   1.8210662   1.5959376   0.8061240
   1.5259736   1.3727286   0.8482751   4.2210444   3.7525145   4.2134366
   1.3207062   1.2855987  -1.3781911   1.3401682  -0.0018526  -0.2422802
  -0.0006638  -0.2397076  -0.2138820  -0.2734534  -0.2523125  -0.2808215
  -0.0072077  -0.2634450   0.0060053  -0.2600369  -0.0026487  -0.2206654
  -0.0073102  -0.2335133   0.0042495   0.0004419  -0.0062714   0.0018353
  -0.2577314   0.0011944  -0.2247306  -0.0017022   0.1635574  -0.1086527
  -0.3953172  -0.4355990  -0.2767673   0.2618356   0.0066691   0.1740253
  -0.0173223   0.0081230  -0.0114793  -0.0209169  -0.0224732  -0.0228076
  -0.0287016  -0.0100956  -0.0226440   0.0532606  -0.0259495  -0.0277607
  -0.0259220  -0.0213573  -0.0381052  -0.0302160  -0.0147408   0.0911449
   0.0229324   0.0687442  -0.0100640  -0.0246210   0.0202069  -0.0082130
  -0.0165890   0.0217227  -0.0232445  -0.0265080  -0.0054122  -0.0260951
  -0.0335317  -0.0181942  -0.0284729   0.1128617  -0.0196436  -0.0349032
  -0.0263781  -0.0033447  -0.0142127  -0.0313822  -0.0211315   0.0826778
   0.0179920   0.0823441  -0.0163320  -0.0142316   0.0286889  -0.0138661
  -0.0424548  -0.0110266  -0.0367878  -0.0137156  -0.0219113  -0.0376116
  -0.0622105  -0.0276855  -0.0529975   0.1437270  -0.0130906  -0.0297722
  -0.0617748  -0.0131785  -0.0771349  -0.0736956  -0.0089070   0.1179079
   0.0033387   0.1355843  -0.0587535  -0.0505935   0.0716391  -0.0298808
   0.0031365  -0.0049011  -0.0280629  -0.0434031  -0.0131571  -0.0335972
  -0.0428677  -0.0188198  -0.0238879   0.0861088  -0.0219770  -0.0338962
  -0.0359495  -0.0132212  -0.0330889  -0.0414587  -0.0089121   0.0835901
   0.0165133   0.0917370   0.0090042  -0.0034109   0.0273274  -0.0140720
   1.2598088   1.1891874   1.6573773   1.5384699   0.2195187  -0.1772013
  -0.1701430  -0.1847500  -0.3239008  -0.2398808  -0.3015042  -0.2183672
  -0.0038408   0.0027918  -0.0035206  -0.0049837   0.0024521   0.0147412
  -0.0104168   0.0051760   0.0015865   0.0165466   0.0093857   0.0189854
   0.0046378   0.0080799  -0.0004632   0.0091365  -0.0020325   0.0215127
  -0.0036586   0.0092012   0.0004202   0.0035966   0.0043184  -0.0005939
   0.0043406  -0.0092932   0.0045554   0.0025670  -0.0013049  -0.0047346
  -0.0038546  -0.0024040  -0.0002235  -0.0064969  -0.0031037  -0.0026268
  -0.0003311   0.0005238  -0.0001688  -0.0005043   0.0022983  -0.0411249
   0.0032464  -0.0434137  -0.0304973  -0.0515682  -0.0468702  -0.0549665
  -0.0055078  -0.0446153  -0.0008444  -0.0368736  -0.0039402  -0.0542512
  -0.0056793  -0.0533816  -0.0015502  -0.0013254  -0.0066495   0.0018010
  -0.0521587  -0.0047660  -0.0472665  -0.0053706  -0.0053115  -0.0411692
  -0.0060298  -0.0467377   0.0062809  -0.0065930   0.0030099  -0.0011138
  -0.0461328  -0.0055582  -0.0484621  -0.0040111  -0.0288670   0.0002257
  -0.0375485  -0.0059699  -0.0490476  -0.0508072  -0.0499871  -0.0490047
  -0.0509803   0.0031708  -0.0452164   0.0034481  -0.0012060   0.0181632
   0.0045616   0.0189058  -0.0061411   0.0014628   0.0008984   0.0011571
   0.0149948   0.0145131   0.0193354  -0.0026750   0.0135701  -0.0003269
   0.0170404   0.0088075   0.0279625   0.0264434   0.0312035   0.0194049
   0.0105784  -0.0095992   0.0225636  -0.0100290  -0.0053870  -0.0029011
   0.0047525  -0.0012014   0.0048243   0.0004942   0.0053772  -0.0046771
   0.0073853   0.0039898   0.0038890   0.0072335   0.0042327  -0.0069167
   0.0040781   0.0020280  -0.0000111   0.0020116   0.0035784   0.0046084
  -0.0024392   0.0017668   0.0024509   0.0017412  -0.0011573   0.0004298
  -0.0014105   0.0062376   0.0172747   0.0040329   0.0127236   0.0133159
   0.0036935  -0.1128493   0.0032510  -0.1189066  -0.1213993  -0.1059978
  -0.0987797  -0.1142994  -0.0089023  -0.0811272  -0.0043611  -0.0859821
  -0.0103518  -0.1402341  -0.0113485  -0.1212519  -0.0062688   0.0051710
  -0.0106221   0.0034708
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      552.42 TCPU      541.37
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      561.90 TCPU      550.77
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      564.19 TCPU      553.04
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980364433   1455.9980043912
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      568.97 TCPU      557.79
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  22 ETOT(AU) -4.791869240127E+04 DETOT -1.01E-03 tst  3.43E-03 PX  1.10E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      570.12 TCPU      558.93
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      575.30 TCPU      564.03
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2026566E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6738068E-01 AU
 DIRECT ENERGY BAND GAP:  -1.7612 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1821195E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.3507871E-01 AU
 DIRECT ENERGY BAND GAP:  -1.4411 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      575.30 TCPU      564.03
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      575.45 TCPU      564.18
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      576.39 TCPU      565.10
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      576.39 TCPU      565.10
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8631628   5.9205795   5.8668273   5.9278509   5.9946911   5.9695153
   6.0026465   5.9739435   5.9727364   5.9779099   5.9792858   5.9794864
   6.0006216   5.9698253   6.0065977   5.9649134   6.0050588   5.9743751
   5.9964415   5.9790042   5.9954378   5.9995852   6.0028074   5.9900345
   5.9744136   5.9965636   5.9678298   6.0020981   0.9161271   0.8614304
   0.9028170   0.8882182   0.8635826   0.8572350   0.8567152   0.8647938
   0.9005093   0.8862526   0.8981186   0.8723691   0.8806807   0.8651369
   0.8879063   0.8605215   0.8983487   0.9067435   0.9061046   0.8943396
   0.8824686   0.8991906   0.8715996   0.9176340   0.9135668   0.8620143
   0.8910230   0.8630704   0.8750768   0.8966225   0.8966806   0.8959613
   0.8451244   0.8658693   0.8505679   0.8809134   0.8639184   0.8927931
   0.8765694   0.9001612   0.8529505   0.8460058   0.8405696   0.8463396
   0.8834943   0.9121415   0.8526837   0.8930285   0.8582030   0.8393297
   0.8531633   0.8343401   0.8600363   0.8694673   0.8862020   0.8841665
   0.8934540   0.8713107   0.8776562   0.8710412   0.9018337   0.8681321
   0.9088534   0.8647072   0.8945539   0.8872847   0.8986347   0.8961099
   0.8356498   0.8559313   0.8367251   0.8574818  24.8920381  24.8169864
  24.8792968  24.8894258  24.9363095  24.9420287  24.8861402  24.9266724
  24.9451369  24.7135573  24.9318724  24.9372285  24.9229104  24.9592104
  24.8888451  24.8736354  24.9498779  24.7029976  24.8859194  24.7102788
  24.8963032  24.8817169  24.8641899  24.8861451   7.1883437   7.1289725
   7.1899014   7.1085011   7.1112700   7.1055263   7.1085544   7.0958767
   7.1884291   7.1124973   7.1832173   7.1257685   7.1778100   7.1109263
   7.1772283   7.1111992   7.1893283   7.1779176   7.1831550   7.1924563
   7.1156917   7.1952277   7.1241654   7.1833902   8.6651321   8.7081573
   8.6219792   8.6130262   8.6552091   8.6405768   8.6551497   8.6647849
   8.3897007   8.4333928   8.4046912   8.3963652   8.4158404   8.4562943
   8.4566500   8.4633162   8.4524823   8.4583737   8.4237446   8.4459187
   8.4592216   8.4297213   8.4437050   8.4414695   8.4249035   8.4583427
   8.4626717   8.4634323   8.3763839   8.4055884   8.4005554   8.3870831
   8.4033725   8.4508930   8.4202017   8.4136951   8.4456589   8.4714054
   8.4466222   8.4745990   8.4721018   8.4841299   8.4395922   8.4706741
   8.4727730   8.4404402   8.4504267   8.4406014   8.4408024   8.4924513
   8.5000349   8.4828703   8.4048404   8.4149498   8.4175022   8.4118429
   8.4643995   8.5041582   8.4794705   8.4761968   8.4884732   8.5197173
   8.5039063   8.5209853   8.5267889   8.5273612   8.4877331   8.5344163
   8.5124745   8.4809081   8.4800103   8.4847440   8.4953270   8.5297551
   8.5413217   8.5280701   8.4501075   8.4615468   8.4870775   8.4684032
   8.4318548   8.4785005   8.4577593   8.4432940   8.4717237   8.4954005
   8.4707762   8.4994901   8.5000226   8.5030221   8.4641332   8.4923932
   8.5005612   8.4712227   8.4899065   8.4699082   8.4638817   8.5085963
   8.5031609   8.5031715   8.4383408   8.4541929   8.4664379   8.4470318
   8.3851765   8.3820892   8.1119173   8.1945513   9.4455214   9.4558785
   9.4677834   9.4783684   9.4376997   9.4097165   9.3920504   9.4063107
   5.4422478   5.4740255   5.4598737   5.4642582   6.2465554   6.2427287
   6.2455990   6.2461704   6.2408965   6.2414962   6.2426371   6.2433248
   6.2340244   6.2467248   6.2396267   6.2387573   6.2375945   6.2457108
   6.2417344   6.2495579   6.2416375   6.2453327   6.2380544   6.2400733
   5.4505090   5.4532461   5.4673660   5.4726763   5.4424562   5.4712870
   5.4258200   5.4460281   5.4607202   5.4498513   5.4620337   5.4336577
   5.4551568   5.4710584   5.4571527   5.4630549   5.9009656   5.8567407
   5.8971462   5.8678883   5.8471244   5.8531432   5.8475346   5.8619430
   5.8944546   5.8655703   5.8954946   5.8564321   5.8774279   5.8514531
   5.8808897   5.8511607   5.8903296   5.8949780   5.9009111   5.8826066
   5.8570200   5.8916876   5.8561791   5.8969496   5.9346806   5.8942617
   5.9175970   5.8868124   5.9019460   5.9272214   5.9121255   5.9296384
   5.8797482   5.9067898   5.8853317   5.9176112   5.8900265   5.9294206
   5.8982664   5.9340210   5.8927709   5.8885583   5.8906060   5.8832895
   5.9120828   5.9362966   5.8879635   5.9196237   6.2609952   6.2511265
   6.2514188   6.2579032   6.2438907   6.2417678   6.2522257   6.2457078
   6.2485073   6.2482854   6.2498169   6.2487155   6.2420191   6.2510028
   6.2506151   6.2500235   6.2544011   6.2519097   6.2433569   6.2544326
   6.2584344   6.2493777   6.2592704   6.2566573   5.4591496   5.4630957
   5.4747178   5.4570811   5.4619270   5.4530004   5.4490865   5.4694213
   5.4565751   5.4241876   5.4807905   5.4372989   5.4604556   5.4593879
   5.4644291   5.4468086   5.4661680   5.4442187   5.4651077   5.4307717
   5.4658902   5.4640760   5.4732943   5.4483968   5.4730180   5.4627148
   5.4369023   5.4709046   6.2616642   6.2431211   6.2527985   6.2510060
   5.9281719   5.8771472   5.9230880   5.8651023   5.8660778   5.8778654
   5.8943850   5.8999900   5.9311320   5.8681453   5.9351538   5.8800095
   5.9226268   5.8705181   5.9326498   5.8816458   5.9397667   5.9242524
   5.9331065   5.9162800
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1127841  -0.0135459  -0.1323045  -0.0127416  -0.0020815  -0.0635163
  -0.0023829  -0.0759877  -0.0970779  -0.0588381  -0.0447177  -0.0564475
   0.0058935  -0.0570657  -0.0007945  -0.0570573   0.0023312  -0.0904430
   0.0060936  -0.0701336   0.0002656   0.0042126   0.0059899   0.0001426
  -0.0549804   0.0043698  -0.0927521   0.0059080  -0.0006258  -0.0001373
  -0.0003965  -0.0001563   0.0004084   0.0009952   0.0008185   0.0011254
   0.0006574   0.0006331   0.0004382   0.0011354   0.0006551   0.0011104
   0.0008992   0.0012866   0.0002725   0.0004281   0.0008590   0.0003202
   0.0003881   0.0004760   0.0006202   0.0003901   0.0004734   0.0001030
   0.0004371   0.0004194  -0.0002427   0.0004755  -0.0005155   0.0002778
   0.0010280   0.0007783   0.0011635   0.0005424  -0.0004290   0.0002585
  -0.0005044   0.0001383   0.0002162   0.0013197   0.0010550   0.0011828
   0.0005248  -0.0003643   0.0006012  -0.0002708   0.0001456   0.0057318
   0.0003012   0.0055319   0.0058127   0.0052475   0.0047855   0.0057503
   0.0007321   0.0036888   0.0009312   0.0042585   0.0006273   0.0066725
   0.0007074   0.0061329   0.0006465  -0.0001275   0.0006227  -0.0001864
   0.0055831   0.0013429   0.0059563   0.0011754   1.4005333   3.2868214
   1.3604441   1.2728966   0.8035592   1.7373407   1.3809700   1.7318600
   1.8292585   4.2057268   0.9296960   1.8202798   1.5964291   0.8065525
   1.5230656   1.3721088   0.8481082   4.2202554   3.7523476   4.2129219
   1.3225988   1.2855679  -1.3772810   1.3401841  -0.0019169  -0.2421183
  -0.0007285  -0.2392724  -0.2135261  -0.2730350  -0.2530900  -0.2809654
  -0.0069256  -0.2616010   0.0058855  -0.2591770  -0.0027897  -0.2211907
  -0.0074003  -0.2343704   0.0041173   0.0004488  -0.0061217   0.0019451
  -0.2580306   0.0012474  -0.2238687  -0.0015730   0.1636196  -0.1084133
  -0.3958983  -0.4363193  -0.2772161   0.2610566   0.0130733   0.1748138
  -0.0173131   0.0077565  -0.0113129  -0.0208570  -0.0226053  -0.0227931
  -0.0283411  -0.0100329  -0.0226330   0.0530986  -0.0257892  -0.0277828
  -0.0260203  -0.0212152  -0.0386236  -0.0299471  -0.0147668   0.0912113
   0.0229219   0.0687432  -0.0100836  -0.0246787   0.0200327  -0.0083600
  -0.0166782   0.0215017  -0.0232407  -0.0264270  -0.0052805  -0.0260232
  -0.0334611  -0.0182774  -0.0280894   0.1131911  -0.0191921  -0.0352545
  -0.0262065  -0.0033764  -0.0143162  -0.0316691  -0.0211023   0.0829904
   0.0180099   0.0821517  -0.0162666  -0.0142019   0.0285168  -0.0138136
  -0.0420073  -0.0107994  -0.0366628  -0.0136483  -0.0220090  -0.0374456
  -0.0613735  -0.0275966  -0.0526677   0.1438122  -0.0125206  -0.0296699
  -0.0619504  -0.0133336  -0.0780819  -0.0737510  -0.0086941   0.1186176
   0.0030476   0.1362600  -0.0593620  -0.0508633   0.0714963  -0.0297476
   0.0030251  -0.0048490  -0.0277485  -0.0439360  -0.0129714  -0.0336169
  -0.0436496  -0.0187339  -0.0238738   0.0860367  -0.0216094  -0.0341762
  -0.0358186  -0.0130634  -0.0329236  -0.0414297  -0.0089619   0.0834933
   0.0166667   0.0919454   0.0091226  -0.0032981   0.0272762  -0.0139417
   1.2597495   1.1896490   1.6577557   1.5386346   0.2189279  -0.1782588
  -0.1700765  -0.1830993  -0.3221834  -0.2400530  -0.3019019  -0.2203001
  -0.0041549   0.0028386  -0.0035307  -0.0050924   0.0025044   0.0152345
  -0.0103204   0.0056225   0.0022474   0.0165783   0.0102112   0.0190838
   0.0044083   0.0086000  -0.0006804   0.0096848  -0.0024862   0.0220844
  -0.0042092   0.0099723   0.0001529   0.0035337   0.0040478  -0.0006315
   0.0041268  -0.0093461   0.0044156   0.0027095  -0.0014379  -0.0047189
  -0.0039718  -0.0024212  -0.0002189  -0.0067254  -0.0031428  -0.0026667
  -0.0003898   0.0004984  -0.0001940  -0.0005304   0.0022593  -0.0412914
   0.0031966  -0.0436051  -0.0305920  -0.0514801  -0.0473436  -0.0551245
  -0.0052865  -0.0447872  -0.0007949  -0.0371371  -0.0037433  -0.0544993
  -0.0054473  -0.0539220  -0.0014771  -0.0014362  -0.0064812   0.0018407
  -0.0526917  -0.0045617  -0.0474356  -0.0051191  -0.0050413  -0.0413325
  -0.0056967  -0.0471853   0.0063703  -0.0063694   0.0030418  -0.0010312
  -0.0465857  -0.0052586  -0.0488051  -0.0037945  -0.0290350   0.0002771
  -0.0379869  -0.0057415  -0.0491072  -0.0512882  -0.0500489  -0.0492019
  -0.0514887   0.0031190  -0.0455400   0.0034323  -0.0018515   0.0186235
   0.0040029   0.0195115  -0.0062097   0.0011894   0.0008665   0.0008289
   0.0158944   0.0140463   0.0201268  -0.0032491   0.0141221  -0.0006089
   0.0176579   0.0085348   0.0280035   0.0272941   0.0312910   0.0201643
   0.0111499  -0.0095172   0.0231014  -0.0099852  -0.0054121  -0.0029165
   0.0046636  -0.0012441   0.0047452   0.0004507   0.0051826  -0.0047039
   0.0073684   0.0039528   0.0039101   0.0071764   0.0043199  -0.0069619
   0.0042327   0.0019290   0.0000292   0.0019206   0.0036230   0.0045859
  -0.0023500   0.0017382   0.0024950   0.0016550  -0.0012154   0.0004242
  -0.0014093   0.0062897   0.0180081   0.0034913   0.0131061   0.0129225
   0.0036311  -0.1135887   0.0031553  -0.1197294  -0.1223815  -0.1063498
  -0.0990828  -0.1142401  -0.0085014  -0.0821381  -0.0039404  -0.0864395
  -0.0096804  -0.1410234  -0.0106771  -0.1219533  -0.0058492   0.0053191
  -0.0102308   0.0035301
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      576.44 TCPU      565.15
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      585.94 TCPU      574.55
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      588.22 TCPU      576.82
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980363845   1455.9980043745
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      593.00 TCPU      581.57
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  23 ETOT(AU) -4.791869336004E+04 DETOT -9.59E-04 tst  2.72E-03 PX  1.06E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      594.14 TCPU      582.71
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      599.29 TCPU      587.77
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2030484E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6679452E-01 AU
 DIRECT ENERGY BAND GAP:  -1.7346 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1827262E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.3391159E-01 AU
 DIRECT ENERGY BAND GAP:  -1.3928 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      599.29 TCPU      587.77
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      599.44 TCPU      587.92
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      600.37 TCPU      588.84
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      600.37 TCPU      588.84
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8633405   5.9204749   5.8668800   5.9277396   5.9946732   5.9695174
   6.0026567   5.9739316   5.9727428   5.9778626   5.9793616   5.9794987
   6.0006374   5.9699127   6.0065932   5.9650767   6.0051027   5.9743311
   5.9964357   5.9789810   5.9954323   5.9995766   6.0028309   5.9900640
   5.9744540   5.9966154   5.9677706   6.0021383   0.9160856   0.8615151
   0.9028168   0.8881778   0.8636089   0.8572188   0.8568579   0.8648228
   0.9004835   0.8862738   0.8980629   0.8725796   0.8806011   0.8651270
   0.8877724   0.8605531   0.8983408   0.9067592   0.9060773   0.8943534
   0.8825325   0.8991462   0.8715875   0.9175638   0.9134793   0.8619906
   0.8909846   0.8631748   0.8751127   0.8965762   0.8966751   0.8959711
   0.8451438   0.8658119   0.8505672   0.8807795   0.8640535   0.8927655
   0.8766940   0.9001002   0.8529140   0.8461468   0.8406156   0.8463948
   0.8834661   0.9120629   0.8527773   0.8930830   0.8582123   0.8393094
   0.8531709   0.8343766   0.8601496   0.8694607   0.8863123   0.8841427
   0.8934516   0.8714122   0.8777196   0.8712623   0.9017628   0.8681700
   0.9088138   0.8648059   0.8945119   0.8872311   0.8985896   0.8960829
   0.8357381   0.8559064   0.8366589   0.8574528  24.8920500  24.8169764
  24.8791681  24.8893574  24.9361929  24.9419040  24.8860681  24.9265492
  24.9449534  24.7135694  24.9317379  24.9370984  24.9228627  24.9590867
  24.8887195  24.8735854  24.9497944  24.7030777  24.8858139  24.7103420
  24.8962021  24.8816998  24.8642529  24.8860370   7.1883721   7.1289928
   7.1898405   7.1085924   7.1113028   7.1055661   7.1085939   7.0959077
   7.1884130   7.1129656   7.1832222   7.1261603   7.1776309   7.1107873
   7.1771014   7.1110505   7.1892982   7.1779592   7.1830615   7.1924126
   7.1157165   7.1951994   7.1242060   7.1833966   8.6651659   8.7075822
   8.6218042   8.6127289   8.6550953   8.6407002   8.6556798   8.6648807
   8.3896768   8.4332033   8.4047065   8.3964614   8.4158982   8.4563031
   8.4566755   8.4632172   8.4525128   8.4585039   8.4238119   8.4459717
   8.4592430   8.4297943   8.4435974   8.4415430   8.4248649   8.4583823
   8.4626589   8.4634654   8.3766302   8.4055501   8.4005861   8.3870589
   8.4033560   8.4507691   8.4201705   8.4137955   8.4457045   8.4714457
   8.4467283   8.4744863   8.4721777   8.4840967   8.4397147   8.4705538
   8.4728357   8.4404474   8.4505879   8.4405836   8.4408400   8.4924122
   8.5000050   8.4829566   8.4049142   8.4149741   8.4175240   8.4118068
   8.4644892   8.5040768   8.4794806   8.4762214   8.4884534   8.5197867
   8.5039610   8.5209288   8.5268389   8.5273347   8.4878876   8.5343420
   8.5124981   8.4808886   8.4799459   8.4847727   8.4954093   8.5299137
   8.5412486   8.5279655   8.4501136   8.4615667   8.4870267   8.4684919
   8.4319182   8.4784129   8.4578171   8.4431935   8.4717796   8.4954485
   8.4706427   8.4994824   8.5000410   8.5030865   8.4642349   8.4923499
   8.5005755   8.4712965   8.4898733   8.4698978   8.4638688   8.5086686
   8.5031770   8.5031083   8.4384783   8.4542085   8.4663685   8.4471116
   8.3846431   8.3812617   8.1117715   8.1944924   9.4456500   9.4552972
   9.4677630   9.4783253   9.4380761   9.4097398   9.3920319   9.4061781
   5.4423510   5.4739354   5.4599051   5.4641323   6.2465806   6.2427363
   6.2456051   6.2461706   6.2408993   6.2414997   6.2425878   6.2433524
   6.2340418   6.2466122   6.2396686   6.2386924   6.2376396   6.2456943
   6.2418326   6.2494969   6.2416862   6.2453777   6.2380662   6.2400656
   5.4505565   5.4531843   5.4673778   5.4724867   5.4425846   5.4712161
   5.4259599   5.4459428   5.4606885   5.4498959   5.4620231   5.4337745
   5.4550921   5.4710403   5.4572041   5.4630328   5.9009311   5.8568116
   5.8971129   5.8678971   5.8472400   5.8531210   5.8477030   5.8618742
   5.8944152   5.8657448   5.8954300   5.8566910   5.8773590   5.8514663
   5.8808582   5.8511885   5.8903191   5.8950027   5.9008631   5.8826448
   5.8571102   5.8916586   5.8561975   5.8969010   5.9345865   5.8942535
   5.9175775   5.8869491   5.9020470   5.9271889   5.9121578   5.9295994
   5.8798297   5.9067739   5.8854022   5.9175136   5.8901885   5.9293530
   5.8984032   5.9339157   5.8927161   5.8887240   5.8905740   5.8834390
   5.9120098   5.9362195   5.8880053   5.9196408   6.2610650   6.2511148
   6.2514720   6.2578516   6.2439117   6.2417977   6.2521890   6.2457408
   6.2484738   6.2483291   6.2497990   6.2488334   6.2419731   6.2510438
   6.2505208   6.2500768   6.2544041   6.2518521   6.2433745   6.2543569
   6.2584559   6.2494090   6.2592176   6.2566628   5.4591095   5.4630894
   5.4747166   5.4570770   5.4619898   5.4529956   5.4492478   5.4693300
   5.4565731   5.4243204   5.4806833   5.4374611   5.4604000   5.4594038
   5.4642672   5.4468598   5.4661103   5.4440158   5.4650200   5.4307875
   5.4657212   5.4640441   5.4732329   5.4484884   5.4730044   5.4627012
   5.4368921   5.4707658   6.2615148   6.2431892   6.2527429   6.2510707
   5.9281012   5.8771713   5.9230772   5.8652103   5.8663893   5.8778482
   5.8945502   5.8998659   5.9310563   5.8685135   5.9350357   5.8804229
   5.9224939   5.8706237   5.9324924   5.8817172   5.9396125   5.9242185
   5.9330394   5.9163153
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1133262  -0.0127504  -0.1335284  -0.0119327  -0.0020617  -0.0631814
  -0.0023508  -0.0758224  -0.0968467  -0.0591042  -0.0434996  -0.0562072
   0.0056525  -0.0570034  -0.0008047  -0.0562197   0.0021272  -0.0899982
   0.0057744  -0.0694278   0.0001805   0.0042389   0.0057598   0.0001163
  -0.0542949   0.0041968  -0.0931825   0.0056763  -0.0006148  -0.0001130
  -0.0003917  -0.0001312   0.0004455   0.0009874   0.0008653   0.0011361
   0.0006076   0.0006782   0.0004054   0.0012055   0.0005759   0.0011374
   0.0008020   0.0013322   0.0002231   0.0004336   0.0008128   0.0003110
   0.0004249   0.0004113   0.0006375   0.0003078   0.0004204   0.0001228
   0.0003868   0.0004525  -0.0002506   0.0004385  -0.0005224   0.0002509
   0.0010573   0.0007137   0.0011895   0.0004900  -0.0003831   0.0002358
  -0.0004487   0.0000979   0.0002207   0.0013615   0.0010613   0.0012109
   0.0005701  -0.0003580   0.0006272  -0.0002666   0.0001508   0.0057918
   0.0003058   0.0055953   0.0059071   0.0052674   0.0048286   0.0057476
   0.0007038   0.0037653   0.0008904   0.0043108   0.0005761   0.0067439
   0.0006558   0.0061941   0.0006116  -0.0001446   0.0005920  -0.0001905
   0.0056299   0.0012776   0.0060412   0.0011094   1.4007308   3.2853557
   1.3575474   1.2732512   0.8025460   1.7375717   1.3808826   1.7317958
   1.8293662   4.2056141   0.9260955   1.8195045   1.5969152   0.8069966
   1.5202756   1.3715093   0.8479516   4.2195386   3.7521812   4.2124620
   1.3244747   1.2855426  -1.3763756   1.3402055  -0.0019802  -0.2419494
  -0.0007925  -0.2388471  -0.2131800  -0.2726361  -0.2537820  -0.2810908
  -0.0066682  -0.2597445   0.0057580  -0.2582635  -0.0029846  -0.2217056
  -0.0075547  -0.2351958   0.0039619   0.0004528  -0.0060073   0.0020454
  -0.2582925   0.0012815  -0.2230369  -0.0014660   0.1636854  -0.1083030
  -0.3964352  -0.4370380  -0.2776622   0.2602769   0.0192654   0.1755608
  -0.0173069   0.0074046  -0.0111536  -0.0207981  -0.0227356  -0.0227844
  -0.0280037  -0.0099754  -0.0226242   0.0529630  -0.0256418  -0.0278090
  -0.0261097  -0.0210805  -0.0391095  -0.0296922  -0.0147919   0.0912364
   0.0229061   0.0687365  -0.0101116  -0.0247328   0.0198668  -0.0085040
  -0.0167651   0.0212886  -0.0232338  -0.0263568  -0.0051513  -0.0259559
  -0.0333872  -0.0183555  -0.0277329   0.1134836  -0.0187706  -0.0355942
  -0.0260551  -0.0034083  -0.0144234  -0.0319422  -0.0210756   0.0832780
   0.0180231   0.0819790  -0.0162032  -0.0141763   0.0283508  -0.0137641
  -0.0415979  -0.0105939  -0.0365459  -0.0135877  -0.0221032  -0.0372931
  -0.0605901  -0.0275359  -0.0523619   0.1438842  -0.0119801  -0.0295817
  -0.0621121  -0.0134828  -0.0789937  -0.0738053  -0.0084912   0.1192644
   0.0027560   0.1368851  -0.0599275  -0.0511193   0.0713553  -0.0296218
   0.0029180  -0.0048062  -0.0274565  -0.0444493  -0.0128011  -0.0336320
  -0.0444060  -0.0186596  -0.0238599   0.0859684  -0.0212645  -0.0344474
  -0.0356956  -0.0129182  -0.0327507  -0.0414016  -0.0090072   0.0833946
   0.0168094   0.0921319   0.0092244  -0.0031922   0.0272203  -0.0138226
   1.2597062   1.1901149   1.6581179   1.5387936   0.2183455  -0.1793509
  -0.1700142  -0.1814947  -0.3205734  -0.2402178  -0.3022824  -0.2221996
  -0.0044394   0.0028863  -0.0035416  -0.0051912   0.0025527   0.0156983
  -0.0102293   0.0060451   0.0028656   0.0166080   0.0109814   0.0191778
   0.0041895   0.0090950  -0.0008827   0.0102011  -0.0029118   0.0226203
  -0.0047232   0.0106993  -0.0000963   0.0034609   0.0037911  -0.0006683
   0.0039243  -0.0093934   0.0042822   0.0028486  -0.0015643  -0.0047035
  -0.0040656  -0.0024336  -0.0002141  -0.0069319  -0.0031787  -0.0027040
  -0.0004484   0.0004745  -0.0002185  -0.0005552   0.0022214  -0.0414554
   0.0031481  -0.0437966  -0.0306902  -0.0513979  -0.0477939  -0.0552751
  -0.0050726  -0.0449488  -0.0007458  -0.0373916  -0.0035548  -0.0547444
  -0.0052234  -0.0544440  -0.0014087  -0.0015394  -0.0063188   0.0018785
  -0.0532047  -0.0043594  -0.0476047  -0.0048726  -0.0047793  -0.0414965
  -0.0053737  -0.0476202   0.0064471  -0.0061565   0.0030710  -0.0009516
  -0.0470220  -0.0049744  -0.0491346  -0.0035851  -0.0291912   0.0003275
  -0.0383978  -0.0055217  -0.0491683  -0.0517298  -0.0501067  -0.0493836
  -0.0519763   0.0030689  -0.0458538   0.0034171  -0.0024592   0.0190604
   0.0034771   0.0200817  -0.0062728   0.0009315   0.0008362   0.0005204
   0.0167383   0.0136082   0.0208673  -0.0037884   0.0146448  -0.0008715
   0.0182367   0.0082754   0.0280451   0.0280820   0.0313713   0.0208749
   0.0116936  -0.0094396   0.0236094  -0.0099444  -0.0054362  -0.0029335
   0.0045799  -0.0012864   0.0046693   0.0004115   0.0049955  -0.0047294
   0.0073560   0.0039144   0.0039323   0.0071220   0.0044046  -0.0070074
   0.0043832   0.0018317   0.0000689   0.0018542   0.0036668   0.0045674
  -0.0022606   0.0017123   0.0025392   0.0015724  -0.0012721   0.0004199
  -0.0014080   0.0063403   0.0187037   0.0029796   0.0134695   0.0125523
   0.0035724  -0.1142812   0.0030639  -0.1204990  -0.1232542  -0.1066930
  -0.0993199  -0.1141803  -0.0081207  -0.0830807  -0.0035523  -0.0868325
  -0.0090554  -0.1417355  -0.0100499  -0.1225852  -0.0054652   0.0054540
  -0.0098645   0.0035855
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      600.44 TCPU      588.90
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      609.93 TCPU      598.30
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      612.22 TCPU      600.58
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980363239   1455.9980043587
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      617.00 TCPU      605.33
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  24 ETOT(AU) -4.791869427134E+04 DETOT -9.11E-04 tst  2.47E-03 PX  1.02E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      618.15 TCPU      606.47
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      623.25 TCPU      611.48
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2034037E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6624605E-01 AU
 DIRECT ENERGY BAND GAP:  -1.7100 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1832723E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.3283224E-01 AU
 DIRECT ENERGY BAND GAP:  -1.3486 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      623.26 TCPU      611.49
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      623.40 TCPU      611.63
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      624.34 TCPU      612.56
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      624.34 TCPU      612.56
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8634990   5.9203862   5.8669189   5.9276467   5.9946578   5.9695211
   6.0026651   5.9739238   5.9727556   5.9778162   5.9794335   5.9795114
   6.0006492   5.9700096   6.0065852   5.9652466   6.0051312   5.9742890
   5.9964247   5.9789569   5.9954213   5.9995697   6.0028460   5.9900919
   5.9744955   5.9966613   5.9677152   6.0021731   0.9160435   0.8615906
   0.9028166   0.8881396   0.8636407   0.8572036   0.8569911   0.8648508
   0.9004620   0.8863026   0.8980139   0.8727817   0.8805251   0.8651170
   0.8876513   0.8605789   0.8983324   0.9067738   0.9060525   0.8943686
   0.8825863   0.8991084   0.8715758   0.9175005   0.9133979   0.8619666
   0.8909516   0.8632697   0.8751470   0.8965349   0.8966712   0.8959781
   0.8451585   0.8657562   0.8505673   0.8806593   0.8641910   0.8927412
   0.8768150   0.9000441   0.8528837   0.8462812   0.8406558   0.8464502
   0.8834393   0.9119876   0.8528612   0.8931313   0.8582194   0.8392937
   0.8531782   0.8344127   0.8602588   0.8694534   0.8864146   0.8841183
   0.8934513   0.8715149   0.8777777   0.8714732   0.9016969   0.8682058
   0.9087755   0.8648931   0.8944703   0.8871835   0.8985472   0.8960578
   0.8358206   0.8558841   0.8365999   0.8574273  24.8920577  24.8169674
  24.8790406  24.8892894  24.9360726  24.9417774  24.8859986  24.9264269
  24.9447732  24.7135749  24.9316125  24.9369645  24.9228119  24.9589618
  24.8885939  24.8735302  24.9497045  24.7031800  24.8857080  24.7104018
  24.8961025  24.8816785  24.8643155  24.8859291   7.1883959   7.1290128
   7.1897839   7.1086790   7.1113445   7.1056082   7.1086432   7.0959341
   7.1883977   7.1134425   7.1832275   7.1265610   7.1774510   7.1106497
   7.1769632   7.1109071   7.1892595   7.1779981   7.1829653   7.1923729
   7.1157413   7.1951758   7.1242483   7.1834047   8.6652023   8.7070226
   8.6216443   8.6124343   8.6549833   8.6408244   8.6561889   8.6649732
   8.3896579   8.4330237   8.4047205   8.3965521   8.4159460   8.4563102
   8.4566995   8.4631243   8.4525422   8.4586250   8.4238681   8.4460202
   8.4592654   8.4298629   8.4435006   8.4416115   8.4248326   8.4584264
   8.4626446   8.4634948   8.3768625   8.4055144   8.4006128   8.3870416
   8.4033437   8.4506487   8.4201430   8.4138876   8.4457490   8.4714831
   8.4468287   8.4743804   8.4722484   8.4840689   8.4398188   8.4704335
   8.4728921   8.4404596   8.4507354   8.4405699   8.4408762   8.4923789
   8.4999775   8.4830339   8.4049924   8.4149977   8.4175436   8.4117780
   8.4645729   8.5039967   8.4794875   8.4762481   8.4884359   8.5198547
   8.5040110   8.5208686   8.5268854   8.5273129   8.4880233   8.5342669
   8.5125229   8.4808732   8.4798795   8.4847989   8.4954872   8.5300634
   8.5411746   8.5278689   8.4501352   8.4615854   8.4869790   8.4685775
   8.4319795   8.4783316   8.4578689   8.4431000   8.4718292   8.4954961
   8.4705229   8.4994709   8.5000592   8.5031457   8.4643202   8.4923033
   8.5005904   8.4713644   8.4898474   8.4698902   8.4638594   8.5087367
   8.5031932   8.5030528   8.4386121   8.4542221   8.4663038   8.4471840
   8.3841272   8.3804969   8.1116254   8.1944319   9.4457813   9.4547043
   9.4677434   9.4783008   9.4384179   9.4097614   9.3920157   9.4060420
   5.4424409   5.4738538   5.4599342   5.4640164   6.2466061   6.2427490
   6.2456122   6.2461751   6.2409101   6.2415032   6.2425518   6.2433824
   6.2340549   6.2465097   6.2397049   6.2386441   6.2376751   6.2456838
   6.2419190   6.2494456   6.2417280   6.2454176   6.2380738   6.2400573
   5.4505978   5.4531305   5.4673878   5.4723103   5.4427057   5.4711527
   5.4260860   5.4458624   5.4606583   5.4499301   5.4620067   5.4338827
   5.4550315   5.4710224   5.4572489   5.4630099   5.9008964   5.8568734
   5.8970829   5.8679007   5.8473508   5.8530978   5.8478608   5.8618104
   5.8943801   5.8659198   5.8953708   5.8569379   5.8772903   5.8514799
   5.8808306   5.8512116   5.8903036   5.8950277   5.9008178   5.8826823
   5.8571901   5.8916349   5.8562131   5.8968611   5.9345049   5.8942409
   5.9175640   5.8870701   5.9021430   5.9271591   5.9121870   5.9295622
   5.8799007   5.9067576   5.8854673   5.9174299   5.8903451   5.9292945
   5.8985361   5.9338232   5.8926674   5.8888871   5.8905387   5.8835814
   5.9119394   5.9361500   5.8880386   5.9196556   6.2611230   6.2511052
   6.2515171   6.2578092   6.2439334   6.2418216   6.2521537   6.2457710
   6.2484468   6.2483653   6.2497879   6.2489376   6.2419342   6.2510766
   6.2504381   6.2501234   6.2544062   6.2518040   6.2433929   6.2542916
   6.2584760   6.2494387   6.2591735   6.2566715   5.4590691   5.4630810
   5.4747160   5.4570684   5.4620478   5.4529900   5.4493915   5.4692391
   5.4565725   5.4244457   5.4805865   5.4376068   5.4603519   5.4594164
   5.4641237   5.4469039   5.4660548   5.4438281   5.4649373   5.4308043
   5.4655682   5.4640109   5.4731795   5.4485687   5.4729954   5.4626906
   5.4368847   5.4706338   6.2613751   6.2432486   6.2526895   6.2511257
   5.9280370   5.8771902   5.9230686   5.8653076   5.8666851   5.8778290
   5.8947108   5.8997507   5.9309902   5.8688675   5.9349347   5.8808228
   5.9223705   5.8707177   5.9323466   5.8817792   5.9394714   5.9241940
   5.9329721   5.9163469
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1138318  -0.0120061  -0.1346992  -0.0111731  -0.0020437  -0.0628590
  -0.0023205  -0.0756532  -0.0965815  -0.0593566  -0.0423339  -0.0559800
   0.0054222  -0.0569217  -0.0008180  -0.0553949   0.0019256  -0.0895567
   0.0054656  -0.0687443   0.0000938   0.0042564   0.0055352   0.0000907
  -0.0536408   0.0040235  -0.0935875   0.0054478  -0.0006048  -0.0000914
  -0.0003876  -0.0001080   0.0004802   0.0009804   0.0009080   0.0011460
   0.0005632   0.0007204   0.0003770   0.0012724   0.0005057   0.0011611
   0.0007156   0.0013737   0.0001788   0.0004396   0.0007713   0.0003028
   0.0004598   0.0003543   0.0006533   0.0002347   0.0003731   0.0001416
   0.0003415   0.0004842  -0.0002582   0.0004047  -0.0005285   0.0002270
   0.0010844   0.0006552   0.0012131   0.0004429  -0.0003392   0.0002158
  -0.0003956   0.0000614   0.0002251   0.0013994   0.0010676   0.0012361
   0.0006124  -0.0003523   0.0006517  -0.0002629   0.0001557   0.0058475
   0.0003101   0.0056540   0.0059926   0.0052868   0.0048655   0.0057447
   0.0006772   0.0038369   0.0008531   0.0043577   0.0005291   0.0068085
   0.0006083   0.0062494   0.0005798  -0.0001604   0.0005634  -0.0001944
   0.0056732   0.0012173   0.0061217   0.0010482   1.4009341   3.2839737
   1.3547586   1.2736362   0.8015626   1.7377918   1.3808387   1.7317129
   1.8294644   4.2055210   0.9226699   1.8187389   1.5973942   0.8074539
   1.5176015   1.3709288   0.8478041   4.2188803   3.7520137   4.2120497
   1.3263311   1.2855219  -1.3754761   1.3402310  -0.0020429  -0.2417742
  -0.0008563  -0.2384316  -0.2128433  -0.2722557  -0.2543931  -0.2811991
  -0.0064328  -0.2578756   0.0056245  -0.2572969  -0.0032296  -0.2222107
  -0.0077693  -0.2359912   0.0037836   0.0004541  -0.0059267   0.0021367
  -0.2585190   0.0012997  -0.2222343  -0.0013777   0.1637550  -0.1083170
  -0.3969298  -0.4377544  -0.2781048   0.2594975   0.0252592   0.1762694
  -0.0173034   0.0070663  -0.0110007  -0.0207404  -0.0228638  -0.0227807
  -0.0276878  -0.0099225  -0.0226172   0.0528510  -0.0255067  -0.0278386
  -0.0261908  -0.0209526  -0.0395645  -0.0294507  -0.0148160   0.0912265
   0.0228855   0.0687251  -0.0101460  -0.0247832   0.0197087  -0.0086448
  -0.0168496   0.0210829  -0.0232239  -0.0262966  -0.0050245  -0.0258930
  -0.0333106  -0.0184289  -0.0274011   0.1137429  -0.0183767  -0.0359231
  -0.0259220  -0.0034400  -0.0145325  -0.0322018  -0.0210512   0.0835432
   0.0180318   0.0818244  -0.0161417  -0.0141545   0.0281905  -0.0137174
  -0.0412237  -0.0104090  -0.0364362  -0.0135333  -0.0221942  -0.0371532
  -0.0598569  -0.0275014  -0.0520783   0.1439440  -0.0114674  -0.0295067
  -0.0622606  -0.0136262  -0.0798704  -0.0738584  -0.0082976   0.1198544
   0.0024639   0.1374640  -0.0604520  -0.0513621   0.0712161  -0.0295030
   0.0028153  -0.0047721  -0.0271851  -0.0449445  -0.0126451  -0.0336427
  -0.0451374  -0.0185961  -0.0238460   0.0859040  -0.0209412  -0.0347103
  -0.0355799  -0.0127847  -0.0325708  -0.0413739  -0.0090478   0.0832957
   0.0169417   0.0922990   0.0093113  -0.0030926   0.0271603  -0.0137138
   1.2596805   1.1905884   1.6584650   1.5389471   0.2177712  -0.1804765
  -0.1699560  -0.1799343  -0.3190652  -0.2403752  -0.3026462  -0.2240647
  -0.0046971   0.0029347  -0.0035531  -0.0052808   0.0025973   0.0161342
  -0.0101432   0.0064452   0.0034439   0.0166360   0.0116993   0.0192676
   0.0039808   0.0095659  -0.0010712   0.0106870  -0.0033113   0.0231224
  -0.0052029   0.0113847  -0.0003285   0.0033793   0.0035473  -0.0007043
   0.0037327  -0.0094354   0.0041551   0.0029842  -0.0016842  -0.0046883
  -0.0041391  -0.0024418  -0.0002090  -0.0071184  -0.0032117  -0.0027389
  -0.0005068   0.0004519  -0.0002419  -0.0005787   0.0021846  -0.0416162
   0.0031008  -0.0439872  -0.0307903  -0.0513213  -0.0482205  -0.0554186
  -0.0048660  -0.0450992  -0.0006974  -0.0376357  -0.0033747  -0.0549853
  -0.0050076  -0.0549472  -0.0013454  -0.0016350  -0.0061625   0.0019143
  -0.0536977  -0.0041596  -0.0477731  -0.0046315  -0.0045253  -0.0416608
  -0.0050606  -0.0480423   0.0065123  -0.0059540   0.0030977  -0.0008751
  -0.0474416  -0.0047049  -0.0494504  -0.0033826  -0.0293352   0.0003768
  -0.0387809  -0.0053101  -0.0492306  -0.0521334  -0.0501607  -0.0495494
  -0.0524434   0.0030202  -0.0461577   0.0034025  -0.0030317   0.0194753
   0.0029819   0.0206188  -0.0063305   0.0006881   0.0008075   0.0002303
   0.0175297   0.0131970   0.0215599  -0.0042957   0.0151397  -0.0011161
   0.0187787   0.0080285   0.0280872   0.0288109   0.0314450   0.0215391
   0.0122108  -0.0093662   0.0240896  -0.0099064  -0.0054592  -0.0029516
   0.0045010  -0.0013279   0.0045965   0.0003761   0.0048163  -0.0047536
   0.0073474   0.0038748   0.0039553   0.0070706   0.0044864  -0.0070530
   0.0045290   0.0017364   0.0001078   0.0018097   0.0037096   0.0045523
  -0.0021715   0.0016890   0.0025833   0.0014936  -0.0013274   0.0004166
  -0.0014067   0.0063894   0.0193633   0.0024957   0.0138146   0.0122033
   0.0035173  -0.1149304   0.0029764  -0.1212191  -0.1240243  -0.1070275
  -0.0994963  -0.1141201  -0.0077588  -0.0839577  -0.0031941  -0.0871651
  -0.0084737  -0.1423766  -0.0094638  -0.1231532  -0.0051144   0.0055761
  -0.0095221   0.0036370
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      624.40 TCPU      612.60
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      633.88 TCPU      622.00
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      636.17 TCPU      624.28
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980362614   1455.9980043432
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      640.95 TCPU      629.02
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  25 ETOT(AU) -4.791869514227E+04 DETOT -8.71E-04 tst  1.54E-03 PX  9.80E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      642.09 TCPU      630.16
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      647.22 TCPU      635.22
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2037289E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6572673E-01 AU
 DIRECT ENERGY BAND GAP:  -1.6870 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1837693E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.3182609E-01 AU
 DIRECT ENERGY BAND GAP:  -1.3077 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      647.23 TCPU      635.23
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      647.38 TCPU      635.37
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      648.31 TCPU      636.30
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      648.31 TCPU      636.30
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8636407   5.9203115   5.8669463   5.9275698   5.9946443   5.9695267
   6.0026720   5.9739202   5.9727753   5.9777711   5.9795023   5.9795243
   6.0006570   5.9701167   6.0065740   5.9654232   6.0051450   5.9742499
   5.9964076   5.9789332   5.9954048   5.9995640   6.0028531   5.9901182
   5.9745376   5.9967013   5.9676641   6.0022023   0.9160010   0.8616591
   0.9028165   0.8881032   0.8636771   0.8571892   0.8571167   0.8648783
   0.9004446   0.8863383   0.8979702   0.8729772   0.8804515   0.8651070
   0.8875409   0.8605998   0.8983233   0.9067875   0.9060295   0.8943852
   0.8826314   0.8990763   0.8715644   0.9174431   0.9133217   0.8619424
   0.8909235   0.8633566   0.8751803   0.8964975   0.8966685   0.8959825
   0.8451693   0.8657018   0.8505679   0.8805503   0.8643311   0.8927197
   0.8769337   0.8999925   0.8528587   0.8464103   0.8406912   0.8465060
   0.8834134   0.9119153   0.8529370   0.8931746   0.8582249   0.8392819
   0.8531854   0.8344488   0.8603651   0.8694457   0.8865106   0.8840937
   0.8934527   0.8716197   0.8778311   0.8716763   0.9016346   0.8682401
   0.9087376   0.8649708   0.8944289   0.8871411   0.8985066   0.8960342
   0.8358983   0.8558639   0.8365468   0.8574043  24.8920619  24.8169585
  24.8789140  24.8892222  24.9359510  24.9416493  24.8859305  24.9263050
  24.9445968  24.7135756  24.9314948  24.9368284  24.9227591  24.9588358
  24.8884715  24.8734715  24.9496099  24.7032994  24.8856013  24.7104579
  24.8960032  24.8816539  24.8643776  24.8858215   7.1884153   7.1290334
   7.1897307   7.1087630   7.1113952   7.1056522   7.1087031   7.0959568
   7.1883823   7.1139314   7.1832329   7.1269725   7.1772681   7.1105152
   7.1768124   7.1107701   7.1892112   7.1780345   7.1828646   7.1923369
   7.1157673   7.1951546   7.1242927   7.1834137   8.6652410   8.7064760
   8.6214978   8.6121423   8.6548728   8.6409482   8.6566844   8.6650633
   8.3896430   8.4328525   8.4047335   8.3966383   8.4159861   8.4563161
   8.4567216   8.4630355   8.4525708   8.4587390   8.4239157   8.4460661
   8.4592887   8.4299277   8.4434132   8.4416755   8.4248056   8.4584738
   8.4626282   8.4635207   8.3770825   8.4054810   8.4006358   8.3870298
   8.4033355   8.4505317   8.4201187   8.4139736   8.4457921   8.4715176
   8.4469237   8.4742793   8.4723147   8.4840464   8.4399079   8.4703132
   8.4729435   8.4404758   8.4508713   8.4405598   8.4409113   8.4923504
   8.4999513   8.4831036   8.4050736   8.4150206   8.4175613   8.4117548
   8.4646519   8.5039182   8.4794922   8.4762768   8.4884197   8.5199208
   8.5040552   8.5208045   8.5269286   8.5272952   8.4881437   8.5341911
   8.5125492   8.4808620   8.4798123   8.4848233   8.4955611   8.5302064
   8.5410991   8.5277795   8.4501701   8.4616032   8.4869332   8.4686601
   8.4320392   8.4782555   8.4579154   8.4430124   8.4718731   8.4955433
   8.4704153   8.4994559   8.5000771   8.5032011   8.4643927   8.4922544
   8.5006053   8.4714274   8.4898278   8.4698853   8.4638527   8.5088003
   8.5032093   8.5030030   8.4387422   8.4542341   8.4662431   8.4472500
   8.3836241   8.3797834   8.1114798   8.1943707   9.4459151   9.4541011
   9.4677240   9.4782914   9.4387261   9.4097822   9.3920020   9.4059049
   5.4425190   5.4737797   5.4599613   5.4639102   6.2466314   6.2427653
   6.2456200   6.2461830   6.2409268   6.2415067   6.2425251   6.2434138
   6.2340644   6.2464150   6.2397368   6.2386076   6.2377039   6.2456773
   6.2419958   6.2494009   6.2417643   6.2454527   6.2380783   6.2400488
   5.4506334   5.4530833   5.4673960   5.4721452   5.4428204   5.4710960
   5.4262008   5.4457868   5.4606297   5.4499570   5.4619852   5.4339833
   5.4549743   5.4710048   5.4572877   5.4629865   5.9008617   5.8569283
   5.8970555   5.8678999   5.8474584   5.8530741   5.8480106   5.8617509
   5.8943483   5.8660961   5.8953153   5.8571764   5.8772210   5.8514941
   5.8808051   5.8512313   5.8902833   5.8950528   5.9007742   5.8827195
   5.8572616   5.8916155   5.8562266   5.8968280   5.9344332   5.8942246
   5.9175554   5.8871785   5.9022351   5.9271305   5.9122144   5.9295263
   5.8799634   5.9067410   5.8855284   5.9173568   5.8904984   5.9292432
   5.8986669   5.9337408   5.8926235   5.8890479   5.8905009   5.8837185
   5.9118711   5.9360865   5.8880651   5.9196687   6.2611718   6.2510975
   6.2515560   6.2577736   6.2439555   6.2418411   6.2521200   6.2457991
   6.2484245   6.2483964   6.2497815   6.2490319   6.2419002   6.2511030
   6.2503633   6.2501641   6.2544076   6.2517623   6.2434115   6.2542346
   6.2584934   6.2494673   6.2591358   6.2566820   5.4590285   5.4630706
   5.4747160   5.4570556   5.4621012   5.4529834   5.4495201   5.4691493
   5.4565733   5.4245643   5.4804985   5.4377387   5.4603099   5.4594266
   5.4639957   5.4469416   5.4660011   5.4436543   5.4648588   5.4308216
   5.4654296   5.4639762   5.4731334   5.4486388   5.4729900   5.4626821
   5.4368793   5.4705080   6.2612432   6.2433014   6.2526383   6.2511732
   5.9279784   5.8772039   5.9230621   5.8653957   5.8669684   5.8778081
   5.8948670   5.8996419   5.9309323   5.8692107   5.9348481   5.8812118
   5.9222549   5.8708011   5.9322105   5.8818322   5.9393402   5.9241774
   5.9329036   5.9163753
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1143038  -0.0113092  -0.1358201  -0.0104591  -0.0020274  -0.0625496
  -0.0022919  -0.0754811  -0.0962854  -0.0595961  -0.0412189  -0.0557651
   0.0052016  -0.0568208  -0.0008339  -0.0545826   0.0017256  -0.0891201
   0.0051659  -0.0680834   0.0000052   0.0042656   0.0053147   0.0000657
  -0.0530174   0.0038505  -0.0939689   0.0052226  -0.0005959  -0.0000722
  -0.0003840  -0.0000865   0.0005129   0.0009740   0.0009472   0.0011552
   0.0005235   0.0007600   0.0003526   0.0013365   0.0004432   0.0011820
   0.0006386   0.0014117   0.0001389   0.0004460   0.0007339   0.0002954
   0.0004931   0.0003040   0.0006679   0.0001697   0.0003308   0.0001595
   0.0003006   0.0005145  -0.0002657   0.0003737  -0.0005340   0.0002056
   0.0011097   0.0006019   0.0012345   0.0004004  -0.0002968   0.0001981
  -0.0003449   0.0000282   0.0002295   0.0014338   0.0010737   0.0012589
   0.0006520  -0.0003472   0.0006749  -0.0002597   0.0001603   0.0058991
   0.0003143   0.0057086   0.0060699   0.0053057   0.0048968   0.0057417
   0.0006523   0.0039037   0.0008190   0.0043995   0.0004857   0.0068670
   0.0005647   0.0062993   0.0005509  -0.0001748   0.0005368  -0.0001979
   0.0057131   0.0011614   0.0061982   0.0009912   1.4011415   3.2826715
   1.3520714   1.2740500   0.8006040   1.7380004   1.3808345   1.7316111
   1.8295529   4.2054445   0.9194056   1.8179820   1.5978649   0.8079226
   1.5150425   1.3703662   0.8476646   4.2182738   3.7518438   4.2116798
   1.3281655   1.2855049  -1.3745832   1.3402596  -0.0021055  -0.2415930
  -0.0009204  -0.2380259  -0.2125157  -0.2718928  -0.2549272  -0.2812914
  -0.0062171  -0.2559941   0.0054863  -0.2562778  -0.0035218  -0.2227068
  -0.0080408  -0.2367580   0.0035823   0.0004531  -0.0058793   0.0022197
  -0.2587120   0.0013047  -0.2214605  -0.0013055   0.1638288  -0.1084512
  -0.3973840  -0.4384677  -0.2785430   0.2587191   0.0310656   0.1769422
  -0.0173021   0.0067408  -0.0108538  -0.0206838  -0.0229896  -0.0227813
  -0.0273921  -0.0098738  -0.0226120   0.0527603  -0.0253831  -0.0278710
  -0.0262641  -0.0208312  -0.0399898  -0.0292217  -0.0148389   0.0911863
   0.0228602   0.0687101  -0.0101856  -0.0248303   0.0195578  -0.0087821
  -0.0169316   0.0208839  -0.0232113  -0.0262453  -0.0049001  -0.0258339
  -0.0332316  -0.0184982  -0.0270920   0.1139717  -0.0180085  -0.0362422
  -0.0258051  -0.0034715  -0.0146423  -0.0324484  -0.0210289   0.0837883
   0.0180363   0.0816866  -0.0160824  -0.0141361   0.0280356  -0.0136730
  -0.0408819  -0.0102437  -0.0363331  -0.0134847  -0.0222823  -0.0370248
  -0.0591714  -0.0274913  -0.0518152   0.1439929  -0.0109808  -0.0294438
  -0.0623966  -0.0137639  -0.0807123  -0.0739103  -0.0081128   0.1203921
   0.0021712   0.1380005  -0.0609377  -0.0515925   0.0710786  -0.0293906
   0.0027172  -0.0047460  -0.0269325  -0.0454227  -0.0125024  -0.0336493
  -0.0458442  -0.0185425  -0.0238320   0.0858433  -0.0206386  -0.0349655
  -0.0354709  -0.0126621  -0.0323844  -0.0413464  -0.0090840   0.0831978
   0.0170636   0.0924488   0.0093847  -0.0029988   0.0270968  -0.0136147
   1.2596733   1.1910721   1.6587978   1.5390950   0.2172048  -0.1816344
  -0.1699018  -0.1784161  -0.3176534  -0.2405250  -0.3029937  -0.2258944
  -0.0049305   0.0029833  -0.0035651  -0.0053617   0.0026386   0.0165438
  -0.0100617   0.0068241   0.0039845   0.0166626   0.0123682   0.0193531
   0.0037815   0.0100139  -0.0012469   0.0111442  -0.0036864   0.0235928
  -0.0056509   0.0120307  -0.0005448   0.0032901   0.0033154  -0.0007393
   0.0035516  -0.0094726   0.0040342   0.0031161  -0.0017975  -0.0046737
  -0.0041950  -0.0024462  -0.0002037  -0.0072868  -0.0032420  -0.0027716
  -0.0005649   0.0004308  -0.0002643  -0.0006010   0.0021488  -0.0417734
   0.0030548  -0.0441763  -0.0308913  -0.0512498  -0.0486232  -0.0555555
  -0.0046664  -0.0452379  -0.0006498  -0.0378681  -0.0032034  -0.0552211
  -0.0048003  -0.0554314  -0.0012875  -0.0017231  -0.0060125   0.0019483
  -0.0541706  -0.0039627  -0.0479405  -0.0043959  -0.0042792  -0.0418249
  -0.0047572  -0.0484511   0.0065667  -0.0057618   0.0031220  -0.0008017
  -0.0478442  -0.0044495  -0.0497523  -0.0031870  -0.0294668   0.0004248
  -0.0391362  -0.0051063  -0.0492940  -0.0525001  -0.0502110  -0.0496990
  -0.0528904   0.0029731  -0.0464515   0.0033885  -0.0035715   0.0198695
   0.0025154   0.0211245  -0.0063830   0.0004584   0.0007805  -0.0000427
   0.0182719   0.0128105   0.0222075  -0.0047733   0.0156078  -0.0013441
   0.0192858   0.0077932   0.0281298   0.0294843   0.0315125   0.0221594
   0.0127027  -0.0092967   0.0245434  -0.0098709  -0.0054810  -0.0029706
   0.0044267  -0.0013685   0.0045271   0.0003443   0.0046450  -0.0047765
   0.0073422   0.0038345   0.0039789   0.0070225   0.0045653  -0.0070981
   0.0046698   0.0016436   0.0001459   0.0017847   0.0037514   0.0045403
  -0.0020832   0.0016682   0.0026268   0.0014185  -0.0013812   0.0004141
  -0.0014056   0.0064367   0.0199888   0.0020377   0.0141425   0.0118740
   0.0034655  -0.1155396   0.0028926  -0.1218931  -0.1246986  -0.1073536
  -0.0996171  -0.1140599  -0.0074144  -0.0847713  -0.0028635  -0.0874407
  -0.0079323  -0.1429525  -0.0089158  -0.1236624  -0.0047948   0.0056862
  -0.0092025   0.0036848
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      648.38 TCPU      636.35
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      657.86 TCPU      645.75
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      660.15 TCPU      648.02
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980361970   1455.9980043279
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      664.92 TCPU      652.77
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  26 ETOT(AU) -4.791869597882E+04 DETOT -8.37E-04 tst  1.03E-03 PX  9.41E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      666.07 TCPU      653.90
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      671.19 TCPU      658.94
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2040284E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6522945E-01 AU
 DIRECT ENERGY BAND GAP:  -1.6654 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1842265E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.3088235E-01 AU
 DIRECT ENERGY BAND GAP:  -1.2696 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      671.20 TCPU      658.94
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      671.35 TCPU      659.09
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      672.28 TCPU      660.01
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      672.28 TCPU      660.01
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8637681   5.9202491   5.8669647   5.9275065   5.9946323   5.9695341
   6.0026774   5.9739206   5.9728022   5.9777273   5.9795689   5.9795373
   6.0006612   5.9702342   6.0065596   5.9656062   6.0051451   5.9742142
   5.9963844   5.9789106   5.9953829   5.9995594   6.0028528   5.9901431
   5.9745797   5.9967357   5.9676173   6.0022260   0.9159583   0.8617219
   0.9028164   0.8880681   0.8637179   0.8571755   0.8572361   0.8649053
   0.9004306   0.8863803   0.8979310   0.8731678   0.8803796   0.8650970
   0.8874393   0.8606164   0.8983130   0.9068003   0.9060077   0.8944032
   0.8826692   0.8990493   0.8715534   0.9173908   0.9132500   0.8619179
   0.8908997   0.8634366   0.8752132   0.8964628   0.8966668   0.8959846
   0.8451767   0.8656482   0.8505691   0.8804503   0.8644738   0.8927006
   0.8770509   0.8999448   0.8528381   0.8465350   0.8407226   0.8465622
   0.8833883   0.9118455   0.8530061   0.8932138   0.8582292   0.8392737
   0.8531926   0.8344850   0.8604694   0.8694378   0.8866014   0.8840690
   0.8934554   0.8717272   0.8778806   0.8718734   0.9015746   0.8682730
   0.9086995   0.8650405   0.8943873   0.8871030   0.8984669   0.8960116
   0.8359718   0.8558454   0.8364986   0.8573834  24.8920632  24.8169495
  24.8787884  24.8891565  24.9358296  24.9415202  24.8858631  24.9261826
  24.9444246  24.7135733  24.9313839  24.9366915  24.9227046  24.9587091
  24.8883567  24.8734113  24.9495121  24.7034277  24.8854936  24.7105098
  24.8959033  24.8816269  24.8644390  24.8857145   7.1884305   7.1290549
   7.1896798   7.1088455   7.1114545   7.1056977   7.1087740   7.0959766
   7.1883660   7.1144334   7.1832378   7.1273953   7.1770801   7.1103846
   7.1766482   7.1106397   7.1891521   7.1780689   7.1827578   7.1923044
   7.1157949   7.1951346   7.1243386   7.1834230   8.6652814   8.7059404
   8.6213633   8.6118532   8.6547636   8.6410709   8.6571715   8.6651514
   8.3896312   8.4326886   8.4047453   8.3967208   8.4160202   8.4563212
   8.4567414   8.4629494   8.4525986   8.4588474   8.4239566   8.4461105
   8.4593128   8.4299892   8.4433345   8.4417357   8.4247829   8.4585235
   8.4626093   8.4635432   8.3772921   8.4054497   8.4006558   8.3870228
   8.4033314   8.4504180   8.4200972   8.4140548   8.4458337   8.4715494
   8.4470138   8.4741816   8.4723774   8.4840288   8.4399847   8.4701930
   8.4729910   8.4404955   8.4509977   8.4405529   8.4409453   8.4923255
   8.4999257   8.4831668   8.4051567   8.4150429   8.4175771   8.4117359
   8.4647269   8.5038411   8.4794952   8.4763073   8.4884042   8.5199847
   8.5040928   8.5207362   8.5269687   8.5272811   8.4882516   8.5341144
   8.5125771   8.4808550   8.4797461   8.4848465   8.4956313   8.5303443
   8.5410220   8.5276969   8.4502168   8.4616205   8.4868886   8.4687393
   8.4320979   8.4781835   8.4579571   8.4429298   8.4719117   8.4955901
   8.4703185   8.4994374   8.5000949   8.5032537   8.4644550   8.4922042
   8.5006199   8.4714862   8.4898135   8.4698827   8.4638481   8.5088588
   8.5032248   8.5029579   8.4388691   8.4542450   8.4661856   8.4473105
   8.3831299   8.3791121   8.1113350   8.1943090   9.4460507   9.4534888
   9.4677043   9.4782942   9.4390018   9.4098024   9.3919910   9.4057687
   5.4425871   5.4737120   5.4599862   5.4638127   6.2466565   6.2427842
   6.2456284   6.2461941   6.2409479   6.2415101   6.2425051   6.2434458
   6.2340710   6.2463269   6.2397651   6.2385801   6.2377277   6.2456735
   6.2420644   6.2493612   6.2417962   6.2454841   6.2380804   6.2400405
   5.4506641   5.4530415   5.4674024   5.4719899   5.4429296   5.4710452
   5.4263071   5.4457158   5.4606027   5.4499790   5.4619594   5.4340771
   5.4549196   5.4709876   5.4573212   5.4629632   5.9008268   5.8569777
   5.8970304   5.8678956   5.8475642   5.8530499   5.8481544   5.8616949
   5.8943189   5.8662741   5.8952625   5.8574090   5.8771503   5.8515088
   5.8807806   5.8512482   5.8902582   5.8950779   5.9007312   5.8827566
   5.8573259   5.8915998   5.8562383   5.8968002   5.9343694   5.8942052
   5.9175511   5.8872766   5.9023243   5.9271023   5.9122407   5.9294912
   5.8800194   5.9067239   5.8855863   5.9172917   5.8906502   5.9291975
   5.8987968   5.9336661   5.8925835   5.8892069   5.8904611   5.8838518
   5.9118047   5.9360277   5.8880864   5.9196806   6.2612130   6.2510915
   6.2515899   6.2577432   6.2439778   6.2418572   6.2520879   6.2458256
   6.2484057   6.2484239   6.2497786   6.2491187   6.2418701   6.2511242
   6.2502946   6.2501999   6.2544087   6.2517256   6.2434298   6.2541845
   6.2585076   6.2494951   6.2591032   6.2566933   5.4589879   5.4630583
   5.4747166   5.4570386   5.4621507   5.4529757   5.4496356   5.4690608
   5.4565753   5.4246773   5.4804180   5.4378591   5.4602726   5.4594348
   5.4638811   5.4469735   5.4659489   5.4434935   5.4647836   5.4308390
   5.4653038   5.4639401   5.4730939   5.4486997   5.4729873   5.4626749
   5.4368754   5.4703876   6.2611185   6.2433488   6.2525897   6.2512146
   5.9279242   5.8772124   5.9230574   5.8654761   5.8672419   5.8777856
   5.8950184   5.8995375   5.9308815   5.8695465   5.9347739   5.8815929
   5.9221457   5.8708755   5.9320824   5.8818771   5.9392159   5.9241669
   5.9328327   5.9164009
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1147451  -0.0106561  -0.1368939  -0.0097874  -0.0020126  -0.0622535
  -0.0022649  -0.0753068  -0.0959610  -0.0598236  -0.0401530  -0.0555621
   0.0049900  -0.0567005  -0.0008521  -0.0537824   0.0015265  -0.0886896
   0.0048744  -0.0674453  -0.0000854   0.0042673   0.0050975   0.0000411
  -0.0524241   0.0036782  -0.0943285   0.0050010  -0.0005878  -0.0000550
  -0.0003810  -0.0000662   0.0005441   0.0009682   0.0009834   0.0011637
   0.0004879   0.0007977   0.0003315   0.0013983   0.0003873   0.0012006
   0.0005698   0.0014465   0.0001027   0.0004527   0.0007000   0.0002887
   0.0005248   0.0002593   0.0006814   0.0001118   0.0002929   0.0001766
   0.0002633   0.0005436  -0.0002728   0.0003451  -0.0005389   0.0001862
   0.0011332   0.0005532   0.0012541   0.0003618  -0.0002559   0.0001824
  -0.0002963  -0.0000021   0.0002339   0.0014650   0.0010797   0.0012795
   0.0006893  -0.0003426   0.0006970  -0.0002570   0.0001646   0.0059472
   0.0003182   0.0057594   0.0061397   0.0053241   0.0049231   0.0057386
   0.0006289   0.0039662   0.0007878   0.0044367   0.0004456   0.0069198
   0.0005244   0.0063443   0.0005245  -0.0001880   0.0005121  -0.0002013
   0.0057500   0.0011096   0.0062708   0.0009381   1.4013512   3.2814450
   1.3494804   1.2744914   0.7996663   1.7381971   1.3808663   1.7314903
   1.8296314   4.2053818   0.9162908   1.8172332   1.5983264   0.8084008
   1.5125981   1.3698205   0.8475323   4.2177155   3.7516702   4.2113478
   1.3299756   1.2854909  -1.3736977   1.3402902  -0.0021686  -0.2414063
  -0.0009851  -0.2376299  -0.2121964  -0.2715463  -0.2553884  -0.2813687
  -0.0060190  -0.2540997   0.0053445  -0.2552070  -0.0038591  -0.2231945
  -0.0083667  -0.2374979   0.0033576   0.0004501  -0.0058649   0.0022948
  -0.2588734   0.0012986  -0.2207146  -0.0012467   0.1639071  -0.1087013
  -0.3977998  -0.4391768  -0.2789764   0.2579426   0.0366941   0.1775813
  -0.0173029   0.0064272  -0.0107124  -0.0206285  -0.0231130  -0.0227857
  -0.0271151  -0.0098290  -0.0226083   0.0526888  -0.0252706  -0.0279054
  -0.0263299  -0.0207158  -0.0403867  -0.0290047  -0.0148606   0.0911198
   0.0228303   0.0686921  -0.0102293  -0.0248742   0.0194137  -0.0089159
  -0.0170111   0.0206912  -0.0231961  -0.0262024  -0.0047779  -0.0257784
  -0.0331505  -0.0185636  -0.0268037   0.1141729  -0.0176640  -0.0365521
  -0.0257030  -0.0035026  -0.0147517  -0.0326823  -0.0210085   0.0840148
   0.0180369   0.0815643  -0.0160250  -0.0141208   0.0278858  -0.0136309
  -0.0405701  -0.0100972  -0.0362360  -0.0134416  -0.0223676  -0.0369068
  -0.0585307  -0.0275038  -0.0515710   0.1440320  -0.0105190  -0.0293923
  -0.0625208  -0.0138961  -0.0815197  -0.0739611  -0.0079364   0.1208812
   0.0018779   0.1384979  -0.0613867  -0.0518108   0.0709428  -0.0292842
   0.0026236  -0.0047275  -0.0266973  -0.0458851  -0.0123721  -0.0336521
  -0.0465268  -0.0184980  -0.0238180   0.0857864  -0.0203556  -0.0352136
  -0.0353682  -0.0125498  -0.0321919  -0.0413188  -0.0091159   0.0831017
   0.0171753   0.0925832   0.0094459  -0.0029103   0.0270302  -0.0135245
   1.2596854   1.1915673   1.6591170   1.5392380   0.2166462  -0.1828231
  -0.1698516  -0.1769386  -0.3163334  -0.2406673  -0.3033255  -0.2276880
  -0.0051418   0.0030318  -0.0035773  -0.0054347   0.0026768   0.0169287
  -0.0099845   0.0071831   0.0044899   0.0166879   0.0129907   0.0194347
   0.0035911   0.0104399  -0.0014109   0.0115740  -0.0040387   0.0240331
  -0.0060690   0.0126395  -0.0007464   0.0031944   0.0030947  -0.0007733
   0.0033804  -0.0095052   0.0039195   0.0032443  -0.0019045  -0.0046596
  -0.0042359  -0.0024473  -0.0001982  -0.0074387  -0.0032698  -0.0028023
  -0.0006224   0.0004109  -0.0002855  -0.0006222   0.0021140  -0.0419265
   0.0030098  -0.0443632  -0.0309921  -0.0511831  -0.0490017  -0.0556859
  -0.0044736  -0.0453641  -0.0006034  -0.0380876  -0.0030410  -0.0554509
  -0.0046015  -0.0558966  -0.0012356  -0.0018040  -0.0058690   0.0019804
  -0.0546238  -0.0037691  -0.0481064  -0.0041660  -0.0040408  -0.0419883
  -0.0044632  -0.0488468   0.0066109  -0.0055796   0.0031440  -0.0007317
  -0.0482297  -0.0042075  -0.0500402  -0.0029981  -0.0295856   0.0004714
  -0.0394635  -0.0049099  -0.0493584  -0.0528313  -0.0502578  -0.0498322
  -0.0533178   0.0029274  -0.0467351   0.0033750  -0.0040807   0.0202443
   0.0020755   0.0216008  -0.0064305   0.0002414   0.0007550  -0.0002999
   0.0189678   0.0124471   0.0228126  -0.0052234   0.0160505  -0.0015566
   0.0197596   0.0075688   0.0281726   0.0301057   0.0315744   0.0227383
   0.0131707  -0.0092307   0.0249725  -0.0098376  -0.0055016  -0.0029901
   0.0043566  -0.0014079   0.0044610   0.0003157   0.0044817  -0.0047982
   0.0073399   0.0037939   0.0040029   0.0069778   0.0046413  -0.0071426
   0.0048053   0.0015533   0.0001830   0.0017767   0.0037922   0.0045310
  -0.0019959   0.0016498   0.0026694   0.0013473  -0.0014335   0.0004123
  -0.0014046   0.0064824   0.0205819   0.0016037   0.0144543   0.0115628
   0.0034166  -0.1161117   0.0028123  -0.1225240  -0.1252828  -0.1076716
  -0.0996868  -0.1139997  -0.0070863  -0.0855237  -0.0025583  -0.0876625
  -0.0074285  -0.1434683  -0.0084034  -0.1241178  -0.0045047   0.0057847
  -0.0089049   0.0037289
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      672.35 TCPU      660.07
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      681.84 TCPU      669.47
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      684.12 TCPU      671.74
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980361308   1455.9980043126
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      688.90 TCPU      676.49
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  27 ETOT(AU) -4.791869678614E+04 DETOT -8.07E-04 tst  1.41E-03 PX  9.00E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      690.05 TCPU      677.63
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      695.17 TCPU      682.67
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2043042E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6474835E-01 AU
 DIRECT ENERGY BAND GAP:  -1.6448 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1846511E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2999319E-01 AU
 DIRECT ENERGY BAND GAP:  -1.2338 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      695.18 TCPU      682.68
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      695.33 TCPU      682.82
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      696.26 TCPU      683.75
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      696.26 TCPU      683.75
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8638836   5.9201974   5.8669760   5.9274549   5.9946216   5.9695431
   6.0026815   5.9739248   5.9728362   5.9776848   5.9796339   5.9795501
   6.0006619   5.9703618   6.0065423   5.9657953   6.0051329   5.9741821
   5.9963554   5.9788893   5.9953561   5.9995559   6.0028454   5.9901667
   5.9746215   5.9967651   5.9675748   6.0022449   0.9159156   0.8617802
   0.9028163   0.8880339   0.8637626   0.8571625   0.8573504   0.8649322
   0.9004197   0.8864284   0.8978955   0.8733548   0.8803085   0.8650872
   0.8873450   0.8606295   0.8983012   0.9068120   0.9059864   0.8944224
   0.8827004   0.8990268   0.8715429   0.9173427   0.9131824   0.8618931
   0.8908799   0.8635108   0.8752461   0.8964300   0.8966660   0.8959843
   0.8451812   0.8655952   0.8505707   0.8803576   0.8646195   0.8926835
   0.8771673   0.8999005   0.8528212   0.8466561   0.8407507   0.8466190
   0.8833636   0.9117777   0.8530695   0.8932495   0.8582326   0.8392684
   0.8531999   0.8345216   0.8605723   0.8694299   0.8866879   0.8840443
   0.8934594   0.8718376   0.8779269   0.8720660   0.9015163   0.8683047
   0.9086607   0.8651034   0.8943452   0.8870689   0.8984275   0.8959900
   0.8360413   0.8558285   0.8364545   0.8573643  24.8920620  24.8169404
  24.8786642  24.8890928  24.9357090  24.9413904  24.8857962  24.9260594
  24.9442568  24.7135692  24.9312794  24.9365549  24.9226491  24.9585820
  24.8882526  24.8733510  24.9494119  24.7035580  24.8853847  24.7105569
  24.8958026  24.8815981  24.8644999  24.8856080   7.1884421   7.1290773
   7.1896307   7.1089272   7.1115219   7.1057446   7.1088557   7.0959943
   7.1883485   7.1149490   7.1832421   7.1278293   7.1768859   7.1102578
   7.1764704   7.1105156   7.1890813   7.1781020   7.1826436   7.1922748
   7.1158241   7.1951149   7.1243854   7.1834325   8.6653228   8.7054135
   8.6212396   8.6115672   8.6546557   8.6411920   8.6576527   8.6652375
   8.3896220   8.4325311   8.4047562   8.3968006   8.4160497   8.4563256
   8.4567586   8.4628649   8.4526256   8.4589513   8.4239919   8.4461543
   8.4593376   8.4300480   8.4432639   8.4417926   8.4247636   8.4585749
   8.4625876   8.4635626   8.3774932   8.4054202   8.4006731   8.3870197
   8.4033311   8.4503076   8.4200780   8.4141324   8.4458738   8.4715786
   8.4470994   8.4740864   8.4724370   8.4840161   8.4400513   8.4700730
   8.4730353   8.4405181   8.4511164   8.4405489   8.4409785   8.4923033
   8.4999002   8.4832245   8.4052410   8.4150645   8.4175911   8.4117202
   8.4647983   8.5037652   8.4794967   8.4763392   8.4883891   8.5200464
   8.5041233   8.5206635   8.5270060   8.5272702   8.4883489   8.5340367
   8.5126064   8.4808521   8.4796825   8.4848689   8.4956983   8.5304780
   8.5409432   8.5276206   8.4502739   8.4616378   8.4868444   8.4688150
   8.4321562   8.4781151   8.4579942   8.4428520   8.4719458   8.4956368
   8.4702314   8.4994157   8.5001127   8.5033042   8.4645090   8.4921530
   8.5006338   8.4715415   8.4898043   8.4698823   8.4638454   8.5089121
   8.5032395   8.5029165   8.4389935   8.4542550   8.4661308   8.4473661
   8.3826420   8.3784757   8.1111919   8.1942466   9.4461879   9.4528690
   9.4676838   9.4783067   9.4392459   9.4098226   9.3919831   9.4056351
   5.4426468   5.4736498   5.4600093   5.4637234   6.2466811   6.2428049
   6.2456372   6.2462081   6.2409726   6.2415132   6.2424900   6.2434781
   6.2340752   6.2462446   6.2397903   6.2385599   6.2377478   6.2456721
   6.2421259   6.2493255   6.2418243   6.2455125   6.2380803   6.2400325
   5.4506902   5.4530039   5.4674070   5.4718428   5.4430342   5.4709996
   5.4264072   5.4456492   5.4605773   5.4499980   5.4619298   5.4341651
   5.4548669   5.4709706   5.4573501   5.4629401   5.9007914   5.8570227
   5.8970071   5.8678881   5.8476690   5.8530254   5.8482935   5.8616418
   5.8942915   5.8664542   5.8952114   5.8576376   5.8770780   5.8515240
   5.8807562   5.8512626   5.8902287   5.8951032   5.9006882   5.8827940
   5.8573836   5.8915875   5.8562486   5.8967766   5.9343116   5.8941833
   5.9175505   5.8873663   5.9024113   5.9270737   5.9122665   5.9294565
   5.8800699   5.9067061   5.8856416   5.9172326   5.8908023   5.9291563
   5.8989267   5.9335969   5.8925468   5.8893646   5.8904197   5.8839826
   5.9117397   5.9359724   5.8881036   5.9196917   6.2612477   6.2510873
   6.2516194   6.2577172   6.2439999   6.2418705   6.2520571   6.2458504
   6.2483898   6.2484484   6.2497785   6.2491995   6.2418434   6.2511410
   6.2502311   6.2502314   6.2544095   6.2516932   6.2434474   6.2541405
   6.2585187   6.2495224   6.2590746   6.2567049   5.4589475   5.4630444
   5.4747177   5.4570178   5.4621966   5.4529670   5.4497401   5.4689738
   5.4565782   5.4247855   5.4803436   5.4379699   5.4602391   5.4594414
   5.4637777   5.4470002   5.4658979   5.4433449   5.4647109   5.4308561
   5.4651891   5.4639025   5.4730601   5.4487523   5.4729868   5.4626683
   5.4368724   5.4702719   6.2610005   6.2433919   6.2525437   6.2512509
   5.9278732   5.8772161   5.9230544   5.8655500   5.8675079   5.8777618
   5.8951650   5.8994359   5.9308367   5.8698780   5.9347102   5.8819692
   5.9220413   5.8709425   5.9319605   5.8819152   5.9390960   5.9241612
   5.9327585   5.9164239
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1151580  -0.0100437  -0.1379233  -0.0091549  -0.0019993  -0.0619708
  -0.0022396  -0.0751312  -0.0956109  -0.0600397  -0.0391344  -0.0553701
   0.0047867  -0.0565609  -0.0008724  -0.0529939   0.0013278  -0.0882661
   0.0045901  -0.0668299  -0.0001782   0.0042618   0.0048824   0.0000169
  -0.0518601   0.0035070  -0.0946676   0.0047831  -0.0005804  -0.0000393
  -0.0003783  -0.0000471   0.0005741   0.0009630   0.0010168   0.0011716
   0.0004558   0.0008337   0.0003133   0.0014581   0.0003370   0.0012173
   0.0005079   0.0014787   0.0000696   0.0004595   0.0006690   0.0002826
   0.0005551   0.0002197   0.0006941   0.0000600   0.0002588   0.0001931
   0.0002293   0.0005716  -0.0002796   0.0003185  -0.0005433   0.0001685
   0.0011552   0.0005084   0.0012720   0.0003265  -0.0002162   0.0001685
  -0.0002497  -0.0000299   0.0002383   0.0014933   0.0010856   0.0012980
   0.0007243  -0.0003385   0.0007180  -0.0002546   0.0001688   0.0059919
   0.0003220   0.0058066   0.0062025   0.0053421   0.0049447   0.0057354
   0.0006068   0.0040244   0.0007592   0.0044695   0.0004086   0.0069676
   0.0004872   0.0063848   0.0005004  -0.0002001   0.0004891  -0.0002045
   0.0057841   0.0010614   0.0063400   0.0008885   1.4015617   3.2802909
   1.3469805   1.2749593   0.7987461   1.7383817   1.3809310   1.7313508
   1.8296998   4.2053308   0.9133148   1.8164923   1.5987777   0.8088871
   1.5102679   1.3692912   0.8474062   4.2172031   3.7514918   4.2110496
   1.3317592   1.2854795  -1.3728201   1.3403220  -0.0022326  -0.2412147
  -0.0010509  -0.2372435  -0.2118851  -0.2712152  -0.2557804  -0.2814320
  -0.0058367  -0.2521925   0.0052001  -0.2540853  -0.0042397  -0.2236745
  -0.0087447  -0.2382123   0.0031086   0.0004454  -0.0058837   0.0023625
  -0.2590051   0.0012835  -0.2199962  -0.0011995   0.1639899  -0.1090635
  -0.3981793  -0.4398809  -0.2794044   0.2571685   0.0421534   0.1781887
  -0.0173054   0.0061248  -0.0105762  -0.0205743  -0.0232335  -0.0227936
  -0.0268556  -0.0097876  -0.0226060   0.0526349  -0.0251685  -0.0279414
  -0.0263887  -0.0206062  -0.0407565  -0.0287990  -0.0148812   0.0910303
   0.0227960   0.0686716  -0.0102761  -0.0249150   0.0192760  -0.0090459
  -0.0170880   0.0205045  -0.0231788  -0.0261670  -0.0046580  -0.0257261
  -0.0330678  -0.0186256  -0.0265347   0.1143486  -0.0173416  -0.0368536
  -0.0256140  -0.0035333  -0.0148599  -0.0329041  -0.0209899   0.0842241
   0.0180338   0.0814562  -0.0159697  -0.0141083   0.0277408  -0.0135906
  -0.0402859  -0.0099685  -0.0361445  -0.0134034  -0.0224505  -0.0367986
  -0.0579326  -0.0275374  -0.0513444   0.1440620  -0.0100805  -0.0293513
  -0.0626337  -0.0140227  -0.0822928  -0.0740107  -0.0077677   0.1213251
   0.0015836   0.1389592  -0.0618009  -0.0520178   0.0708086  -0.0291834
   0.0025347  -0.0047159  -0.0264782  -0.0463326  -0.0122532  -0.0336513
  -0.0471858  -0.0184621  -0.0238038   0.0857331  -0.0200914  -0.0354549
  -0.0352713  -0.0124472  -0.0319940  -0.0412910  -0.0091436   0.0830080
   0.0172770   0.0927037   0.0094960  -0.0028267   0.0269608  -0.0134427
   1.2597172   1.1920751   1.6594229   1.5393766   0.2160952  -0.1840408
  -0.1698054  -0.1755001  -0.3151006  -0.2408022  -0.3036417  -0.2294448
  -0.0053334   0.0030800  -0.0035898  -0.0055005   0.0027121   0.0172903
  -0.0099114   0.0075234   0.0049621   0.0167122   0.0135695   0.0195123
   0.0034090   0.0108450  -0.0015641   0.0119778  -0.0043698   0.0244453
  -0.0064593   0.0132132  -0.0009340   0.0030932   0.0028844  -0.0008061
   0.0032189  -0.0095337   0.0038108   0.0033688  -0.0020052  -0.0046462
  -0.0042640  -0.0024456  -0.0001923  -0.0075757  -0.0032952  -0.0028311
  -0.0006794   0.0003923  -0.0003054  -0.0006424   0.0020801  -0.0420752
   0.0029660  -0.0445474  -0.0310918  -0.0511209  -0.0493560  -0.0558102
  -0.0042874  -0.0454772  -0.0005583  -0.0382932  -0.0028878  -0.0556741
  -0.0044116  -0.0563426  -0.0011900  -0.0018776  -0.0057322   0.0020106
  -0.0550576  -0.0035791  -0.0482703  -0.0039418  -0.0038101  -0.0421508
  -0.0041786  -0.0492293   0.0066457  -0.0054072   0.0031639  -0.0006652
  -0.0485983  -0.0039785  -0.0503141  -0.0028160  -0.0296915   0.0005166
  -0.0397629  -0.0047206  -0.0494236  -0.0531283  -0.0503011  -0.0499491
  -0.0537260   0.0028830  -0.0470084   0.0033619  -0.0045614   0.0206007
   0.0016607   0.0220495  -0.0064731   0.0000365   0.0007311  -0.0005423
   0.0196202   0.0121051   0.0233778  -0.0056479   0.0164689  -0.0017547
   0.0202017   0.0073547   0.0282157   0.0306782   0.0316308   0.0232778
   0.0136158  -0.0091682   0.0253782  -0.0098064  -0.0055209  -0.0030099
   0.0042905  -0.0014461   0.0043982   0.0002901   0.0043263  -0.0048186
   0.0073401   0.0037533   0.0040272   0.0069366   0.0047142  -0.0071863
   0.0049354   0.0014659   0.0002190   0.0017837   0.0038317   0.0045241
  -0.0019099   0.0016337   0.0027110   0.0012798  -0.0014842   0.0004110
  -0.0014039   0.0065263   0.0211441   0.0011923   0.0147508   0.0112686
   0.0033705  -0.1166493   0.0027351  -0.1231148  -0.1257826  -0.1079816
  -0.0997094  -0.1139398  -0.0067734  -0.0862166  -0.0022767  -0.0878332
  -0.0069600  -0.1439288  -0.0079243  -0.1245234  -0.0042425   0.0058721
  -0.0086285   0.0037695
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      696.33 TCPU      683.80
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      705.82 TCPU      693.20
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      708.10 TCPU      695.48
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980360628   1455.9980042973
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      712.88 TCPU      700.23
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  28 ETOT(AU) -4.791869756864E+04 DETOT -7.83E-04 tst  1.39E-03 PX  8.60E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      714.03 TCPU      701.37
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      719.17 TCPU      706.42
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2045559E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6427869E-01 AU
 DIRECT ENERGY BAND GAP:  -1.6251 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1850490E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2915268E-01 AU
 DIRECT ENERGY BAND GAP:  -1.2001 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      719.18 TCPU      706.43
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      719.33 TCPU      706.57
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      720.26 TCPU      707.49
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      720.26 TCPU      707.49
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8639894   5.9201550   5.8669821   5.9274129   5.9946121   5.9695535
   6.0026843   5.9739323   5.9728770   5.9776435   5.9796978   5.9795628
   6.0006596   5.9704988   6.0065223   5.9659899   6.0051094   5.9741534
   5.9963213   5.9788692   5.9953246   5.9995536   6.0028315   5.9901894
   5.9746626   5.9967903   5.9675362   6.0022597   0.9158727   0.8618350
   0.9028162   0.8880004   0.8638110   0.8571501   0.8574605   0.8649590
   0.9004113   0.8864822   0.8978629   0.8735393   0.8802376   0.8650775
   0.8872566   0.8606396   0.8982876   0.9068229   0.9059650   0.8944428
   0.8827260   0.8990081   0.8715331   0.9172983   0.9131180   0.8618680
   0.8908636   0.8635798   0.8752792   0.8963983   0.8966661   0.8959816
   0.8451830   0.8655424   0.8505729   0.8802708   0.8647683   0.8926682
   0.8772836   0.8998592   0.8528077   0.8467743   0.8407761   0.8466765
   0.8833391   0.9117117   0.8531282   0.8932825   0.8582352   0.8392656
   0.8532073   0.8345585   0.8606742   0.8694221   0.8867706   0.8840195
   0.8934645   0.8719511   0.8779705   0.8722550   0.9014591   0.8683352
   0.9086211   0.8651602   0.8943025   0.8870380   0.8983879   0.8959690
   0.8361074   0.8558130   0.8364140   0.8573466  24.8920586  24.8169313
  24.8785416  24.8890314  24.9355893  24.9412601  24.8857300  24.9259352
  24.9440937  24.7135641  24.9311811  24.9364192  24.9225928  24.9584547
  24.8881614  24.8732915  24.9493099  24.7036857  24.8852745  24.7105995
  24.8957011  24.8815681  24.8645604  24.8855022   7.1884503   7.1291002
   7.1895827   7.1090083   7.1115967   7.1057926   7.1089480   7.0960103
   7.1883298   7.1154776   7.1832456   7.1282744   7.1766843   7.1101344
   7.1762786   7.1103972   7.1889979   7.1781341   7.1825207   7.1922478
   7.1158545   7.1950951   7.1244323   7.1834421   8.6653647   8.7048934
   8.6211257   8.6112844   8.6545490   8.6413114   8.6581294   8.6653213
   8.3896148   8.4323793   8.4047661   8.3968781   8.4160759   8.4563295
   8.4567731   8.4627813   8.4526520   8.4590516   8.4240227   8.4461979
   8.4593632   8.4301045   8.4432011   8.4418465   8.4247472   8.4586277
   8.4625630   8.4635793   8.3776875   8.4053922   8.4006882   8.3870199
   8.4033343   8.4502004   8.4200609   8.4142070   8.4459125   8.4716053
   8.4471810   8.4739928   8.4724940   8.4840078   8.4401092   8.4699532
   8.4730770   8.4405431   8.4512289   8.4405475   8.4410108   8.4922833
   8.4998744   8.4832774   8.4053261   8.4150856   8.4176035   8.4117069
   8.4648662   8.5036903   8.4794972   8.4763721   8.4883742   8.5201058
   8.5041466   8.5205868   8.5270404   8.5272621   8.4884373   8.5339579
   8.5126371   8.4808531   8.4796228   8.4848907   8.4957622   8.5306084
   8.5408626   8.5275502   8.4503406   8.4616554   8.4868002   8.4688875
   8.4322144   8.4780495   8.4580273   8.4427785   8.4719759   8.4956833
   8.4701533   8.4993911   8.5001306   8.5033529   8.4645560   8.4921012
   8.5006467   8.4715935   8.4897998   8.4698840   8.4638441   8.5089601
   8.5032533   8.5028781   8.4391156   8.4542642   8.4660783   8.4474172
   8.3821582   8.3778686   8.1110512   8.1941835   9.4463259   9.4522432
   9.4676623   9.4783268   9.4394595   9.4098430   9.3919785   9.4055055
   5.4426995   5.4735923   5.4600307   5.4636413   6.2467053   6.2428270
   6.2456464   6.2462248   6.2410003   6.2415161   6.2424788   6.2435104
   6.2340772   6.2461679   6.2398129   6.2385461   6.2377649   6.2456729
   6.2421813   6.2492935   6.2418491   6.2455382   6.2380784   6.2400249
   5.4507123   5.4529698   5.4674098   5.4717026   5.4431351   5.4709586
   5.4265029   5.4455864   5.4605532   5.4500151   5.4618969   5.4342480
   5.4548161   5.4709539   5.4573750   5.4629176   5.9007553   5.8570642
   5.8969853   5.8678777   5.8477733   5.8530008   5.8484287   5.8615909
   5.8942654   5.8666366   5.8951614   5.8578634   5.8770039   5.8515395
   5.8807313   5.8512749   5.8901948   5.8951288   5.9006444   5.8828320
   5.8574354   5.8915782   5.8562579   5.8967564   5.9342585   5.8941593
   5.9175532   5.8874489   5.9024970   5.9270441   5.9122921   5.9294216
   5.8801160   5.9066871   5.8856947   5.9171780   5.8909558   5.9291184
   5.8990575   5.9335319   5.8925129   5.8895215   5.8903769   5.8841118
   5.9116756   5.9359197   5.8881178   5.9197023   6.2612764   6.2510849
   6.2516450   6.2576950   6.2440217   6.2418815   6.2520274   6.2458737
   6.2483766   6.2484704   6.2497807   6.2492755   6.2418201   6.2511542
   6.2501724   6.2502592   6.2544101   6.2516646   6.2434645   6.2541016
   6.2585271   6.2495493   6.2590496   6.2567166   5.4589072   5.4630290
   5.4747192   5.4569937   5.4622395   5.4529572   5.4498350   5.4688881
   5.4565819   5.4248898   5.4802743   5.4380731   5.4602083   5.4594468
   5.4636838   5.4470225   5.4658477   5.4432077   5.4646401   5.4308729
   5.4650844   5.4638633   5.4730314   5.4487976   5.4729878   5.4626617
   5.4368702   5.4701600   6.2608889   6.2434312   6.2525003   6.2512826
   5.9278246   5.8772153   5.9230528   5.8656188   5.8677685   5.8777370
   5.8953069   5.8993360   5.9307971   5.8702083   5.9346554   5.8823433
   5.9219404   5.8710038   5.9318430   5.8819476   5.9389783   5.9241590
   5.9326800   5.9164446
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1155448  -0.0094691  -0.1389107  -0.0085590  -0.0019873  -0.0617016
  -0.0022158  -0.0749546  -0.0952371  -0.0602449  -0.0381614  -0.0551888
   0.0045911  -0.0564018  -0.0008943  -0.0522163   0.0011291  -0.0878504
   0.0043123  -0.0662370  -0.0002733   0.0042498   0.0046686  -0.0000071
  -0.0513244   0.0033375  -0.0949877   0.0045691  -0.0005736  -0.0000249
  -0.0003761  -0.0000289   0.0006031   0.0009584   0.0010478   0.0011789
   0.0004268   0.0008683   0.0002976   0.0015162   0.0002916   0.0012323
   0.0004520   0.0015084   0.0000393   0.0004664   0.0006404   0.0002771
   0.0005840   0.0001843   0.0007060   0.0000136   0.0002280   0.0002091
   0.0001982   0.0005986  -0.0002859   0.0002938  -0.0005472   0.0001523
   0.0011758   0.0004671   0.0012884   0.0002939  -0.0001776   0.0001560
  -0.0002049  -0.0000553   0.0002427   0.0015190   0.0010913   0.0013148
   0.0007573  -0.0003347   0.0007380  -0.0002526   0.0001727   0.0060335
   0.0003256   0.0058505   0.0062587   0.0053596   0.0049622   0.0057321
   0.0005860   0.0040787   0.0007328   0.0044983   0.0003743   0.0070107
   0.0004528   0.0064211   0.0004785  -0.0002111   0.0004676  -0.0002074
   0.0058157   0.0010166   0.0064058   0.0008422   1.4017720   3.2792059
   1.3445669   1.2754528   0.7978403   1.7385542   1.3810259   1.7311929
   1.8297583   4.2052896   0.9104680   1.8157593   1.5992182   0.8093801
   1.5080517   1.3687774   0.8472856   4.2167338   3.7513076   4.2107818
   1.3335144   1.2854702  -1.3719507   1.3403543  -0.0022979  -0.2410187
  -0.0011182  -0.2368670  -0.2115810  -0.2708988  -0.2561066  -0.2814822
  -0.0056688  -0.2502719   0.0050537  -0.2529132  -0.0046623  -0.2241472
  -0.0091733  -0.2389028   0.0028338   0.0004390  -0.0059365   0.0024232
  -0.2591091   0.0012607  -0.2193044  -0.0011620   0.1640772  -0.1095341
  -0.3985244  -0.4405789  -0.2798266   0.2563974   0.0474523   0.1787664
  -0.0173093   0.0058332  -0.0104448  -0.0205213  -0.0233509  -0.0228043
  -0.0266126  -0.0097495  -0.0226051   0.0525969  -0.0250762  -0.0279784
  -0.0264408  -0.0205020  -0.0411005  -0.0286039  -0.0149005   0.0909209
   0.0227572   0.0686492  -0.0103252  -0.0249529   0.0191441  -0.0091722
  -0.0171624   0.0203235  -0.0231594  -0.0261386  -0.0045403  -0.0256767
  -0.0329836  -0.0186846  -0.0262833   0.1145009  -0.0170396  -0.0371471
  -0.0255368  -0.0035634  -0.0149662  -0.0331141  -0.0209730   0.0844177
   0.0180272   0.0813613  -0.0159165  -0.0140984   0.0276003  -0.0135521
  -0.0400274  -0.0098567  -0.0360581  -0.0133701  -0.0225312  -0.0366992
  -0.0573746  -0.0275906  -0.0511342   0.1440840  -0.0096639  -0.0293200
  -0.0627361  -0.0141441  -0.0830321  -0.0740591  -0.0076063   0.1217267
   0.0012880   0.1393872  -0.0621822  -0.0522140   0.0706760  -0.0290876
   0.0024503  -0.0047108  -0.0262738  -0.0467661  -0.0121450  -0.0336471
  -0.0478217  -0.0184338  -0.0237894   0.0856832  -0.0198449  -0.0356901
  -0.0351801  -0.0123535  -0.0317909  -0.0412627  -0.0091672   0.0829171
   0.0173689   0.0928119   0.0095360  -0.0027477   0.0268891  -0.0133686
   1.2597686   1.1925960   1.6597157   1.5395114   0.2155516  -0.1852856
  -0.1697631  -0.1740991  -0.3139511  -0.2409296  -0.3039429  -0.2311642
  -0.0055070   0.0031276  -0.0036024  -0.0055596   0.0027447   0.0176300
  -0.0098420   0.0078461   0.0054032   0.0167356   0.0141071   0.0195860
   0.0032348   0.0112301  -0.0017072   0.0123569  -0.0046810   0.0248308
  -0.0068236   0.0137538  -0.0011085   0.0029872   0.0026838  -0.0008379
   0.0030664  -0.0095584   0.0037080   0.0034897  -0.0020999  -0.0046335
  -0.0042812  -0.0024415  -0.0001861  -0.0076992  -0.0033184  -0.0028582
  -0.0007358   0.0003748  -0.0003240  -0.0006617   0.0020470  -0.0422190
   0.0029232  -0.0447285  -0.0311895  -0.0510629  -0.0496861  -0.0559286
  -0.0041076  -0.0455766  -0.0005146  -0.0384842  -0.0027438  -0.0558903
  -0.0042307  -0.0567697  -0.0011511  -0.0019444  -0.0056023   0.0020390
  -0.0554722  -0.0033930  -0.0484319  -0.0037236  -0.0035870  -0.0423121
  -0.0039032  -0.0495986   0.0066717  -0.0052447   0.0031816  -0.0006024
  -0.0489501  -0.0037621  -0.0505741  -0.0026404  -0.0297843   0.0005601
  -0.0400346  -0.0045381  -0.0494895  -0.0533924  -0.0503411  -0.0500495
  -0.0541155   0.0028400  -0.0472716   0.0033492  -0.0050155   0.0209399
   0.0012691   0.0224722  -0.0065109  -0.0001572   0.0007087  -0.0007709
   0.0202318   0.0117830   0.0239056  -0.0060486   0.0168641  -0.0019394
   0.0206137   0.0071502   0.0282590   0.0312047   0.0316823   0.0237802
   0.0140392  -0.0091088   0.0257619  -0.0097772  -0.0055389  -0.0030298
   0.0042280  -0.0014829   0.0043387   0.0002671   0.0041787  -0.0048379
   0.0073424   0.0037129   0.0040517   0.0068990   0.0047840  -0.0072288
   0.0050599   0.0013813   0.0002539   0.0018037   0.0038701   0.0045193
  -0.0018255   0.0016197   0.0027513   0.0012161  -0.0015332   0.0004101
  -0.0014034   0.0065685   0.0216770   0.0008018   0.0150330   0.0109901
   0.0033270  -0.1171551   0.0026608  -0.1236679  -0.1262029  -0.1082840
  -0.0996888  -0.1138803  -0.0064748  -0.0868515  -0.0020169  -0.0879551
  -0.0065247  -0.1443382  -0.0074762  -0.1248834  -0.0040068   0.0059490
  -0.0083728   0.0038065
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      720.32 TCPU      707.54
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      729.80 TCPU      716.93
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      732.09 TCPU      719.21
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980359931   1455.9980042819
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      736.87 TCPU      723.96
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  29 ETOT(AU) -4.791869833020E+04 DETOT -7.62E-04 tst  1.35E-03 PX  8.19E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      738.02 TCPU      725.10
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      743.15 TCPU      730.14
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2047858E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6381660E-01 AU
 DIRECT ENERGY BAND GAP:  -1.6063 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1854248E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2835606E-01 AU
 DIRECT ENERGY BAND GAP:  -1.1682 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      743.15 TCPU      730.15
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      743.30 TCPU      730.29
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      744.23 TCPU      731.22
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      744.23 TCPU      731.22
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8640873   5.9201203   5.8669843   5.9273790   5.9946035   5.9695648
   6.0026860   5.9739428   5.9729242   5.9776032   5.9797608   5.9795752
   6.0006547   5.9706446   6.0064998   5.9661895   6.0050761   5.9741277
   5.9962827   5.9788501   5.9952888   5.9995526   6.0028114   5.9902116
   5.9747026   5.9968122   5.9675011   6.0022711   0.9158297   0.8618870
   0.9028160   0.8879674   0.8638630   0.8571382   0.8575670   0.8649857
   0.9004052   0.8865416   0.8978328   0.8737221   0.8801663   0.8650681
   0.8871728   0.8606470   0.8982719   0.9068330   0.9059430   0.8944643
   0.8827466   0.8989930   0.8715240   0.9172570   0.9130566   0.8618428
   0.8908505   0.8636445   0.8753129   0.8963669   0.8966668   0.8959764
   0.8451826   0.8654895   0.8505754   0.8801884   0.8649205   0.8926543
   0.8774001   0.8998203   0.8527970   0.8468901   0.8407991   0.8467349
   0.8833145   0.9116471   0.8531828   0.8933131   0.8582372   0.8392650
   0.8532150   0.8345958   0.8607756   0.8694143   0.8868498   0.8839945
   0.8934706   0.8720680   0.8780119   0.8724413   0.9014026   0.8683646
   0.9085802   0.8652118   0.8942588   0.8870101   0.8983476   0.8959486
   0.8361703   0.8557988   0.8363766   0.8573303  24.8920532  24.8169224
  24.8784209  24.8889726  24.9354705  24.9411296  24.8856644  24.9258102
  24.9439353  24.7135583  24.9310887  24.9362850  24.9225357  24.9583271
  24.8880838  24.8732332  24.9492064  24.7038085  24.8851628  24.7106378
  24.8955986  24.8815370  24.8646204  24.8853972   7.1884554   7.1291233
   7.1895355   7.1090890   7.1116783   7.1058414   7.1090502   7.0960251
   7.1883097   7.1160189   7.1832482   7.1287304   7.1764748   7.1100141
   7.1760730   7.1102838   7.1889008   7.1781655   7.1823878   7.1922233
   7.1158859   7.1950750   7.1244789   7.1834517   8.6654065   8.7043782
   8.6210206   8.6110055   8.6544433   8.6414290   8.6586018   8.6654026
   8.3896093   8.4322328   8.4047751   8.3969539   8.4160996   8.4563332
   8.4567849   8.4626979   8.4526776   8.4591488   8.4240495   8.4462417
   8.4593893   8.4301591   8.4431456   8.4418979   8.4247331   8.4586818
   8.4625354   8.4635934   8.3778762   8.4053654   8.4007014   8.3870230
   8.4033408   8.4500965   8.4200455   8.4142791   8.4459497   8.4716296
   8.4472591   8.4739004   8.4725486   8.4840037   8.4401599   8.4698339
   8.4731167   8.4405702   8.4513362   8.4405486   8.4410424   8.4922651
   8.4998480   8.4833260   8.4054119   8.4151061   8.4176145   8.4116955
   8.4649309   8.5036162   8.4794967   8.4764058   8.4883596   8.5201629
   8.5041628   8.5205064   8.5270722   8.5272563   8.4885179   8.5338780
   8.5126693   8.4808579   8.4795680   8.4849122   8.4958236   8.5307360
   8.5407802   8.5274854   8.4504161   8.4616737   8.4867559   8.4689569
   8.4322730   8.4779866   8.4580567   8.4427093   8.4720025   8.4957298
   8.4700833   8.4993640   8.5001484   8.5033999   8.4645971   8.4920489
   8.5006584   8.4716426   8.4897999   8.4698876   8.4638442   8.5090032
   8.5032662   8.5028422   8.4392356   8.4542728   8.4660277   8.4474641
   8.3816771   8.3772862   8.1109136   8.1941192   9.4464645   9.4516131
   9.4676395   9.4783529   9.4396434   9.4098637   9.3919774   9.4053813
   5.4427461   5.4735390   5.4600505   5.4635657   6.2467289   6.2428505
   6.2456559   6.2462442   6.2410305   6.2415187   6.2424708   6.2435427
   6.2340776   6.2460963   6.2398331   6.2385378   6.2377795   6.2456758
   6.2422315   6.2492646   6.2418712   6.2455615   6.2380749   6.2400180
   5.4507310   5.4529384   5.4674108   5.4715684   5.4432330   5.4709215
   5.4265958   5.4455272   5.4605305   5.4500312   5.4618610   5.4343267
   5.4547669   5.4709374   5.4573964   5.4628956   5.9007183   5.8571025
   5.8969647   5.8678647   5.8478775   5.8529759   5.8485609   5.8615418
   5.8942402   5.8668216   5.8951120   5.8580877   5.8769280   5.8515551
   5.8807055   5.8512853   5.8901567   5.8951547   5.9005991   5.8828708
   5.8574820   5.8915718   5.8562663   5.8967392   5.9342089   5.8941335
   5.9175589   5.8875257   5.9025819   5.9270129   5.9123177   5.9293860
   5.8801585   5.9066668   5.8857460   5.9171266   5.8911117   5.9290832
   5.8991900   5.9334698   5.8924814   5.8896777   5.8903330   5.8842401
   5.9116119   5.9358689   5.8881298   5.9197125   6.2612999   6.2510841
   6.2516672   6.2576761   6.2440432   6.2418905   6.2519987   6.2458955
   6.2483657   6.2484902   6.2497850   6.2493473   6.2417999   6.2511643
   6.2501181   6.2502836   6.2544106   6.2516393   6.2434810   6.2540672
   6.2585335   6.2495759   6.2590278   6.2567282   5.4588672   5.4630122
   5.4747210   5.4569665   5.4622797   5.4529463   5.4499217   5.4688038
   5.4565863   5.4249909   5.4802092   5.4381699   5.4601798   5.4594512
   5.4635984   5.4470410   5.4657981   5.4430811   5.4645705   5.4308894
   5.4649882   5.4638228   5.4730070   5.4488364   5.4729901   5.4626546
   5.4368684   5.4700512   6.2607830   6.2434675   6.2524595   6.2513103
   5.9277777   5.8772107   5.9230524   5.8656837   5.8680258   5.8777115
   5.8954447   5.8992368   5.9307618   5.8705399   5.9346081   5.8827177
   5.9218418   5.8710610   5.9317282   5.8819753   5.9388608   5.9241595
   5.9325962   5.9164635
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1159077  -0.0089297  -0.1398582  -0.0079971  -0.0019767  -0.0614458
  -0.0021936  -0.0747774  -0.0948417  -0.0604400  -0.0372321  -0.0550175
   0.0044027  -0.0562231  -0.0009176  -0.0514490   0.0009301  -0.0874431
   0.0040405  -0.0656664  -0.0003712   0.0042318   0.0044551  -0.0000308
  -0.0508163   0.0031699  -0.0952899   0.0043592  -0.0005674  -0.0000116
  -0.0003741  -0.0000116   0.0006314   0.0009542   0.0010767   0.0011857
   0.0004006   0.0009018   0.0002841   0.0015726   0.0002503   0.0012458
   0.0004013   0.0015361   0.0000111   0.0004733   0.0006138   0.0002721
   0.0006118   0.0001526   0.0007173  -0.0000281   0.0002002   0.0002246
   0.0001697   0.0006245  -0.0002919   0.0002705  -0.0005507   0.0001372
   0.0011951   0.0004288   0.0013034   0.0002637  -0.0001400   0.0001447
  -0.0001619  -0.0000788   0.0002471   0.0015422   0.0010968   0.0013300
   0.0007884  -0.0003314   0.0007571  -0.0002509   0.0001764   0.0060724
   0.0003290   0.0058915   0.0063088   0.0053767   0.0049759   0.0057288
   0.0005663   0.0041292   0.0007086   0.0045234   0.0003426   0.0070496
   0.0004210   0.0064537   0.0004586  -0.0002212   0.0004476  -0.0002101
   0.0058451   0.0009749   0.0064685   0.0007987   1.4019808   3.2781868
   1.3422355   1.2759710   0.7969466   1.7387146   1.3811482   1.7310174
   1.8298070   4.2052571   0.9077417   1.8150343   1.5996475   0.8098786
   1.5059490   1.3682786   0.8471700   4.2163045   3.7511166   4.2105411
   1.3352395   1.2854625  -1.3710900   1.3403865  -0.0023648  -0.2408187
  -0.0011872  -0.2365001  -0.2112834  -0.2705960  -0.2563703  -0.2815203
  -0.0055140  -0.2483376   0.0049059  -0.2516914  -0.0051261  -0.2246134
  -0.0096512  -0.2395706   0.0025317   0.0004311  -0.0060245   0.0024773
  -0.2591873   0.0012318  -0.2186386  -0.0011328   0.1641691  -0.1101096
  -0.3988372  -0.4412696  -0.2802427   0.2556297   0.0525994   0.1793161
  -0.0173146   0.0055517  -0.0103178  -0.0204695  -0.0234651  -0.0228175
  -0.0263848  -0.0097144  -0.0226054   0.0525735  -0.0249932  -0.0280157
  -0.0264868  -0.0204028  -0.0414197  -0.0284189  -0.0149185   0.0907942
   0.0227138   0.0686254  -0.0103761  -0.0249882   0.0190179  -0.0092948
  -0.0172343   0.0201478  -0.0231383  -0.0261164  -0.0044246  -0.0256300
  -0.0328984  -0.0187409  -0.0260481   0.1146316  -0.0167567  -0.0374331
  -0.0254702  -0.0035931  -0.0150699  -0.0333127  -0.0209575   0.0845967
   0.0180172   0.0812786  -0.0158653  -0.0140910   0.0274640  -0.0135151
  -0.0397926  -0.0097612  -0.0359764  -0.0133414  -0.0226099  -0.0366080
  -0.0568547  -0.0276620  -0.0509392   0.1440984  -0.0092679  -0.0292976
  -0.0628284  -0.0142602  -0.0837378  -0.0741062  -0.0074519   0.1220890
   0.0009908   0.1397843  -0.0625324  -0.0523998   0.0705449  -0.0289966
   0.0023705  -0.0047118  -0.0260832  -0.0471864  -0.0120467  -0.0336398
  -0.0484350  -0.0184128  -0.0237747   0.0856367  -0.0196155  -0.0359194
  -0.0350940  -0.0122683  -0.0315832  -0.0412339  -0.0091869   0.0828294
   0.0174511   0.0929090   0.0095669  -0.0026729   0.0268153  -0.0133017
   1.2598398   1.1931301   1.6599958   1.5396430   0.2150153  -0.1865552
  -0.1697247  -0.1727343  -0.3128807  -0.2410498  -0.3042292  -0.2328457
  -0.0056644   0.0031747  -0.0036150  -0.0056125   0.0027748   0.0179489
  -0.0097762   0.0081523   0.0058150   0.0167582   0.0146057   0.0196561
   0.0030681   0.0115961  -0.0018410   0.0127125  -0.0049736   0.0251913
  -0.0071635   0.0142630  -0.0012706   0.0028775   0.0024922  -0.0008684
   0.0029226  -0.0095797   0.0036109   0.0036071  -0.0021887  -0.0046216
  -0.0042893  -0.0024353  -0.0001796  -0.0078105  -0.0033395  -0.0028838
  -0.0007914   0.0003585  -0.0003412  -0.0006801   0.0020148  -0.0423578
   0.0028814  -0.0449062  -0.0312847  -0.0510088  -0.0499922  -0.0560413
  -0.0039341  -0.0456618  -0.0004726  -0.0386598  -0.0026095  -0.0560989
  -0.0040588  -0.0571780  -0.0011193  -0.0020045  -0.0054797   0.0020657
  -0.0558680  -0.0032110  -0.0485911  -0.0035114  -0.0033713  -0.0424718
  -0.0036369  -0.0499549   0.0066896  -0.0050920   0.0031972  -0.0005436
  -0.0492852  -0.0035577  -0.0508203  -0.0024713  -0.0298639   0.0006020
  -0.0402788  -0.0043620  -0.0495559  -0.0536249  -0.0503780  -0.0501335
  -0.0544868   0.0027982  -0.0475248   0.0033369  -0.0054446   0.0212630
   0.0008995   0.0228704  -0.0065443  -0.0003402   0.0006879  -0.0009865
   0.0208052   0.0114796   0.0243981  -0.0064273   0.0172369  -0.0021117
   0.0209972   0.0069548   0.0283023   0.0316879   0.0317291   0.0242474
   0.0144420  -0.0090525   0.0261249  -0.0097497  -0.0055557  -0.0030494
   0.0041690  -0.0015183   0.0042825   0.0002466   0.0040387  -0.0048559
   0.0073466   0.0036731   0.0040763   0.0068649   0.0048508  -0.0072702
   0.0051789   0.0012997   0.0002876   0.0018348   0.0039072   0.0045162
  -0.0017427   0.0016077   0.0027902   0.0011560  -0.0015807   0.0004095
  -0.0014032   0.0066090   0.0221821   0.0004308   0.0153018   0.0107262
   0.0032857  -0.1176312   0.0025893  -0.1241858  -0.1265486  -0.1085789
  -0.0996281  -0.1138212  -0.0061896  -0.0874298  -0.0017771  -0.0880304
  -0.0061205  -0.1447006  -0.0070574  -0.1252012  -0.0037965   0.0060157
  -0.0081373   0.0038402
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      744.30 TCPU      731.27
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      753.78 TCPU      740.67
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      756.07 TCPU      742.94
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980359220   1455.9980042664
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      760.85 TCPU      747.69
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  30 ETOT(AU) -4.791869907423E+04 DETOT -7.44E-04 tst  1.32E-03 PX  7.77E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      761.99 TCPU      748.83
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      767.09 TCPU      753.85
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2050017E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6335889E-01 AU
 DIRECT ENERGY BAND GAP:  -1.5880 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1857822E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2759921E-01 AU
 DIRECT ENERGY BAND GAP:  -1.1379 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      767.10 TCPU      753.85
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      767.24 TCPU      754.00
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      768.17 TCPU      754.92
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      768.18 TCPU      754.92
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8641787   5.9200924   5.8669838   5.9273515   5.9945957   5.9695768
   6.0026866   5.9739556   5.9729775   5.9775639   5.9798229   5.9795872
   6.0006475   5.9707986   6.0064752   5.9663936   6.0050340   5.9741046
   5.9962405   5.9788316   5.9952490   5.9995530   6.0027852   5.9902333
   5.9747414   5.9968313   5.9674691   6.0022798   0.9157864   0.8619367
   0.9028159   0.8879346   0.8639183   0.8571270   0.8576705   0.8650125
   0.9004010   0.8866064   0.8978046   0.8739040   0.8800942   0.8650589
   0.8870926   0.8606521   0.8982538   0.9068423   0.9059199   0.8944868
   0.8827627   0.8989811   0.8715156   0.9172182   0.9129974   0.8618174
   0.8908403   0.8637052   0.8753471   0.8963352   0.8966681   0.8959687
   0.8451802   0.8654362   0.8505785   0.8801095   0.8650764   0.8926416
   0.8775175   0.8997835   0.8527889   0.8470041   0.8408203   0.8467944
   0.8832896   0.9115835   0.8532341   0.8933417   0.8582386   0.8392661
   0.8532228   0.8346336   0.8608768   0.8694068   0.8869260   0.8839692
   0.8934777   0.8721883   0.8780516   0.8726257   0.9013464   0.8683929
   0.9085381   0.8652586   0.8942139   0.8869846   0.8983062   0.8959286
   0.8362303   0.8557859   0.8363421   0.8573152  24.8920461  24.8169138
  24.8783022  24.8889166  24.9353526  24.9409991  24.8855998  24.9256848
  24.9437817  24.7135518  24.9310020  24.9361529  24.9224780  24.9581992
  24.8880199  24.8731763  24.9491016  24.7039259  24.8850499  24.7106722
  24.8954950  24.8815053  24.8646803  24.8852930   7.1884575   7.1291462
   7.1894887   7.1091691   7.1117664   7.1058908   7.1091619   7.0960390
   7.1882883   7.1165725   7.1832501   7.1291974   7.1762565   7.1098964
   7.1758536   7.1101748   7.1887891   7.1781966   7.1822436   7.1922009
   7.1159182   7.1950544   7.1245246   7.1834616   8.6654481   8.7038662
   8.6209236   8.6107310   8.6543388   8.6415448   8.6590699   8.6654813
   8.3896052   8.4320912   8.4047834   8.3970285   8.4161218   8.4563367
   8.4567941   8.4626146   8.4527025   8.4592434   8.4240730   8.4462860
   8.4594159   8.4302121   8.4430972   8.4419470   8.4247209   8.4587371
   8.4625046   8.4636054   8.3780601   8.4053396   8.4007129   8.3870285
   8.4033501   8.4499957   8.4200316   8.4143491   8.4459858   8.4716518
   8.4473341   8.4738087   8.4726012   8.4840033   8.4402043   8.4697151
   8.4731547   8.4405990   8.4514389   8.4405518   8.4410735   8.4922485
   8.4998207   8.4833711   8.4054983   8.4151262   8.4176242   8.4116855
   8.4649923   8.5035429   8.4794955   8.4764400   8.4883451   8.5202179
   8.5041721   8.5204227   8.5271014   8.5272526   8.4885919   8.5337969
   8.5127027   8.4808663   8.4795190   8.4849334   8.4958828   8.5308611
   8.5406958   8.5274255   8.4504998   8.4616927   8.4867113   8.4690235
   8.4323322   8.4779260   8.4580828   8.4426440   8.4720261   8.4957762
   8.4700209   8.4993347   8.5001661   8.5034455   8.4646331   8.4919964
   8.5006685   8.4716892   8.4898045   8.4698931   8.4638454   8.5090418
   8.5032783   8.5028086   8.4393536   8.4542807   8.4659787   8.4475073
   8.3811973   8.3767246   8.1107798   8.1940536   9.4466032   9.4509804
   9.4676154   9.4783837   9.4397989   9.4098849   9.3919799   9.4052636
   5.4427876   5.4734892   5.4600689   5.4634958   6.2467519   6.2428751
   6.2456658   6.2462660   6.2410631   6.2415211   6.2424654   6.2435749
   6.2340767   6.2460295   6.2398513   6.2385347   6.2377923   6.2456805
   6.2422772   6.2492386   6.2418908   6.2455824   6.2380700   6.2400117
   5.4507468   5.4529092   5.4674102   5.4714392   5.4433286   5.4708878
   5.4266871   5.4454712   5.4605090   5.4500469   5.4618224   5.4344017
   5.4547193   5.4709210   5.4574148   5.4628744   5.9006802   5.8571383
   5.8969450   5.8678491   5.8479818   5.8529509   5.8486905   5.8614938
   5.8942157   5.8670094   5.8950628   5.8583115   5.8768502   5.8515708
   5.8806786   5.8512938   5.8901141   5.8951809   5.9005516   5.8829105
   5.8575239   5.8915681   5.8562741   5.8967245   5.9341621   5.8941064
   5.9175673   5.8875979   5.9026666   5.9269795   5.9123434   5.9293491
   5.8801979   5.9066452   5.8857955   5.9170775   5.8912708   5.9290500
   5.8993247   5.9334097   5.8924517   5.8898334   5.8902880   5.8843679
   5.9115483   5.9358192   5.8881401   5.9197224   6.2613186   6.2510849
   6.2516863   6.2576602   6.2440645   6.2418979   6.2519707   6.2459159
   6.2483570   6.2485081   6.2497910   6.2494155   6.2417827   6.2511717
   6.2500676   6.2503052   6.2544111   6.2516168   6.2434970   6.2540369
   6.2585382   6.2496023   6.2590088   6.2567397   5.4588274   5.4629942
   5.4747230   5.4569368   5.4623176   5.4529344   5.4500014   5.4687205
   5.4565913   5.4250894   5.4801474   5.4382619   5.4601528   5.4594550
   5.4635201   5.4470560   5.4657487   5.4429644   5.4645015   5.4309055
   5.4648995   5.4637808   5.4729866   5.4488696   5.4729934   5.4626466
   5.4368668   5.4699448   6.2606824   6.2435011   6.2524210   6.2513342
   5.9277319   5.8772028   5.9230530   5.8657458   5.8682812   5.8776855
   5.8955788   5.8991377   5.9307300   5.8708751   5.9345670   5.8830941
   5.9217442   5.8711152   5.9316146   5.8819994   5.9387420   5.9241622
   5.9325065   5.9164808
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1162484  -0.0084229  -0.1407682  -0.0074669  -0.0019673  -0.0612034
  -0.0021728  -0.0746001  -0.0944264  -0.0606254  -0.0363448  -0.0548558
   0.0042211  -0.0560246  -0.0009421  -0.0506913   0.0007304  -0.0870445
   0.0037740  -0.0651176  -0.0004719   0.0042083   0.0042410  -0.0000544
  -0.0503347   0.0030047  -0.0955753   0.0041536  -0.0005617   0.0000007
  -0.0003725   0.0000051   0.0006590   0.0009504   0.0011037   0.0011921
   0.0003767   0.0009344   0.0002724   0.0016275   0.0002125   0.0012581
   0.0003552   0.0015618  -0.0000151   0.0004800   0.0005889   0.0002674
   0.0006384   0.0001242   0.0007281  -0.0000657   0.0001749   0.0002396
   0.0001433   0.0006495  -0.0002973   0.0002484  -0.0005539   0.0001230
   0.0012132   0.0003930   0.0013171   0.0002356  -0.0001032   0.0001346
  -0.0001205  -0.0001005   0.0002515   0.0015632   0.0011022   0.0013437
   0.0008177  -0.0003284   0.0007753  -0.0002495   0.0001800   0.0061087
   0.0003323   0.0059296   0.0063533   0.0053933   0.0049862   0.0057255
   0.0005476   0.0041762   0.0006863   0.0045449   0.0003133   0.0070845
   0.0003915   0.0064829   0.0004406  -0.0002303   0.0004290  -0.0002127
   0.0058723   0.0009359   0.0065284   0.0007580   1.4021873   3.2772308
   1.3399822   1.2765131   0.7960630   1.7388633   1.3812957   1.7308249
   1.8298462   4.2052322   0.9051281   1.8143178   1.6000651   0.8103817
   1.5039596   1.3677942   0.8470587   4.2159116   3.7509179   4.2103246
   1.3369329   1.2854563  -1.3702380   1.3404182  -0.0024338  -0.2406151
  -0.0012583  -0.2361430  -0.2109917  -0.2703062  -0.2565747  -0.2815471
  -0.0053711  -0.2463888   0.0047572  -0.2504202  -0.0056303  -0.2250735
  -0.0101774  -0.2402170   0.0022001   0.0004219  -0.0061493   0.0025251
  -0.2592413   0.0011977  -0.2179981  -0.0011106   0.1642652  -0.1107864
  -0.3991196  -0.4419518  -0.2806524   0.2548658   0.0576030   0.1798396
  -0.0173210   0.0052799  -0.0101951  -0.0204188  -0.0235757  -0.0228330
  -0.0261714  -0.0096821  -0.0226068   0.0525633  -0.0249191  -0.0280529
  -0.0265270  -0.0203084  -0.0417153  -0.0282435  -0.0149354   0.0906526
   0.0226658   0.0686005  -0.0104281  -0.0250210   0.0188969  -0.0094137
  -0.0173037   0.0199771  -0.0231157  -0.0261000  -0.0043110  -0.0255857
  -0.0328122  -0.0187948  -0.0258280   0.1147423  -0.0164915  -0.0377122
  -0.0254130  -0.0036221  -0.0151706  -0.0335006  -0.0209436   0.0847624
   0.0180040   0.0812074  -0.0158161  -0.0140857   0.0273318  -0.0134795
  -0.0395800  -0.0096811  -0.0358990  -0.0133169  -0.0226866  -0.0365244
  -0.0563708  -0.0277503  -0.0507583   0.1441060  -0.0088915  -0.0292835
  -0.0629110  -0.0143714  -0.0844104  -0.0741522  -0.0073040   0.1224145
   0.0006916   0.1401529  -0.0628531  -0.0525757   0.0704152  -0.0289099
   0.0022950  -0.0047184  -0.0259052  -0.0475941  -0.0119576  -0.0336296
  -0.0490263  -0.0183983  -0.0237599   0.0855932  -0.0194022  -0.0361433
  -0.0350129  -0.0121910  -0.0313713  -0.0412044  -0.0092029   0.0827455
   0.0175239   0.0929961   0.0095894  -0.0026021   0.0267399  -0.0132417
   1.2599305   1.1936773   1.6602633   1.5397721   0.2144863  -0.1878472
  -0.1696902  -0.1714043  -0.3118860  -0.2411628  -0.3045012  -0.2344886
  -0.0058071   0.0032209  -0.0036276  -0.0056597   0.0028026   0.0182483
  -0.0097137   0.0084429   0.0061994   0.0167802   0.0150675   0.0197226
   0.0029084   0.0119439  -0.0019662   0.0130458  -0.0052486   0.0255283
  -0.0074804   0.0147427  -0.0014211   0.0027647   0.0023090  -0.0008978
   0.0027870  -0.0095977   0.0035193   0.0037211  -0.0022718  -0.0046104
  -0.0042898  -0.0024273  -0.0001728  -0.0079107  -0.0033588  -0.0029079
  -0.0008462   0.0003432  -0.0003570  -0.0006978   0.0019833  -0.0424914
   0.0028404  -0.0450800  -0.0313766  -0.0509583  -0.0502746  -0.0561486
  -0.0037666  -0.0457322  -0.0004323  -0.0388195  -0.0024847  -0.0562997
  -0.0038962  -0.0575677  -0.0010951  -0.0020583  -0.0053646   0.0020906
  -0.0562455  -0.0030335  -0.0487474  -0.0033053  -0.0031630  -0.0426299
  -0.0033794  -0.0502983   0.0066999  -0.0049490   0.0032110  -0.0004889
  -0.0496041  -0.0033650  -0.0510530  -0.0023088  -0.0299300   0.0006422
  -0.0404955  -0.0041923  -0.0496229  -0.0538271  -0.0504118  -0.0502012
  -0.0548405   0.0027577  -0.0477680   0.0033250  -0.0058503   0.0215708
   0.0005503   0.0232455  -0.0065734  -0.0005132   0.0006684  -0.0011901
   0.0213426   0.0111935   0.0248575  -0.0067854   0.0175884  -0.0022725
   0.0213534   0.0067679   0.0283457   0.0321305   0.0317716   0.0246813
   0.0148252  -0.0089989   0.0264684  -0.0097238  -0.0055712  -0.0030686
   0.0041131  -0.0015521   0.0042295   0.0002283   0.0039062  -0.0048729
   0.0073523   0.0036341   0.0041009   0.0068345   0.0049147  -0.0073103
   0.0052923   0.0012210   0.0003201   0.0018755   0.0039431   0.0045148
  -0.0016618   0.0015977   0.0028277   0.0010994  -0.0016265   0.0004092
  -0.0014033   0.0066478   0.0226609   0.0000782   0.0155579   0.0104760
   0.0032467  -0.1180796   0.0025204  -0.1246705  -0.1268239  -0.1088666
  -0.0995307  -0.1137628  -0.0059171  -0.0879526  -0.0015561  -0.0880610
  -0.0057458  -0.1450195  -0.0066661  -0.1254801  -0.0036105   0.0060729
  -0.0079216   0.0038707
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      768.24 TCPU      754.97
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      780.09 TCPU      766.73
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      782.38 TCPU      769.00
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980358495   1455.9980042508
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      787.16 TCPU      773.75
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  31 ETOT(AU) -4.791869980376E+04 DETOT -7.30E-04 tst  1.28E-03 PX  7.35E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      788.30 TCPU      774.89
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      793.43 TCPU      779.93
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2052127E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6290285E-01 AU
 DIRECT ENERGY BAND GAP:  -1.5698 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1861243E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2687837E-01 AU
 DIRECT ENERGY BAND GAP:  -1.1090 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      793.43 TCPU      779.93
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      793.58 TCPU      780.07
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      794.51 TCPU      781.00
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      794.51 TCPU      781.00
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8642647   5.9200701   5.8669812   5.9273294   5.9945887   5.9695893
   6.0026861   5.9739705   5.9730364   5.9775254   5.9798843   5.9795986
   6.0006384   5.9709603   6.0064485   5.9666019   6.0049841   5.9740838
   5.9961954   5.9788137   5.9952053   5.9995547   6.0027530   5.9902549
   5.9747788   5.9968485   5.9674399   6.0022863   0.9157428   0.8619847
   0.9028156   0.8879019   0.8639769   0.8571162   0.8577716   0.8650394
   0.9003983   0.8866766   0.8977779   0.8740856   0.8800209   0.8650500
   0.8870150   0.8606553   0.8982328   0.9068508   0.9058952   0.8945104
   0.8827748   0.8989720   0.8715082   0.9171817   0.9129403   0.8617918
   0.8908329   0.8637626   0.8753821   0.8963026   0.8966700   0.8959581
   0.8451761   0.8653821   0.8505819   0.8800329   0.8652362   0.8926301
   0.8776363   0.8997483   0.8527830   0.8471168   0.8408398   0.8468551
   0.8832643   0.9115207   0.8532826   0.8933686   0.8582395   0.8392688
   0.8532309   0.8346718   0.8609781   0.8693996   0.8869994   0.8839438
   0.8934856   0.8723124   0.8780898   0.8728089   0.9012903   0.8684202
   0.9084943   0.8653014   0.8941676   0.8869614   0.8982633   0.8959090
   0.8362876   0.8557742   0.8363101   0.8573010  24.8920374  24.8169056
  24.8781856  24.8888633  24.9352357  24.9408690  24.8855359  24.9255593
  24.9436327  24.7135446  24.9309206  24.9360233  24.9224195  24.9580710
  24.8879694  24.8731208  24.9489956  24.7040383  24.8849357  24.7107032
  24.8953902  24.8814730  24.8647399  24.8851896   7.1884567   7.1291688
   7.1894420   7.1092487   7.1118604   7.1059405   7.1092826   7.0960523
   7.1882656   7.1171384   7.1832510   7.1296757   7.1760290   7.1097810
   7.1756204   7.1100696   7.1886617   7.1782275   7.1820864   7.1921804
   7.1159512   7.1950334   7.1245694   7.1834716   8.6654894   8.7033561
   8.6208337   8.6104616   8.6542353   8.6416588   8.6595338   8.6655575
   8.3896023   8.4319542   8.4047911   8.3971021   8.4161430   8.4563401
   8.4568008   8.4625310   8.4527265   8.4593357   8.4240935   8.4463311
   8.4594430   8.4302636   8.4430558   8.4419941   8.4247104   8.4587938
   8.4624706   8.4636155   8.3782398   8.4053145   8.4007230   8.3870359
   8.4033621   8.4498981   8.4200188   8.4144173   8.4460208   8.4716719
   8.4474064   8.4737176   8.4726520   8.4840063   8.4402433   8.4695970
   8.4731914   8.4406290   8.4515378   8.4405569   8.4411041   8.4922332
   8.4997924   8.4834128   8.4055855   8.4151460   8.4176327   8.4116766
   8.4650508   8.5034703   8.4794937   8.4764743   8.4883308   8.5202709
   8.5041749   8.5203362   8.5271282   8.5272506   8.4886601   8.5337148
   8.5127373   8.4808781   8.4794762   8.4849543   8.4959402   8.5309844
   8.5406094   8.5273704   8.4505911   8.4617127   8.4866663   8.4690876
   8.4323921   8.4778678   8.4581060   8.4425826   8.4720471   8.4958225
   8.4699655   8.4993037   8.5001838   8.5034897   8.4646645   8.4919437
   8.5006770   8.4717335   8.4898135   8.4699003   8.4638478   8.5090765
   8.5032898   8.5027768   8.4394697   8.4542880   8.4659311   8.4475469
   8.3807179   8.3761808   8.1106503   8.1939865   9.4467416   9.4503470
   9.4675898   9.4784180   9.4399269   9.4099066   9.3919863   9.4051533
   5.4428245   5.4734425   5.4600861   5.4634309   6.2467746   6.2429008
   6.2456760   6.2462901   6.2410977   6.2415233   6.2424625   6.2436070
   6.2340748   6.2459671   6.2398678   6.2385360   6.2378035   6.2456868
   6.2423191   6.2492151   6.2419085   6.2456010   6.2380640   6.2400060
   5.4507599   5.4528817   5.4674080   5.4713142   5.4434226   5.4708572
   5.4267777   5.4454179   5.4604885   5.4500623   5.4617814   5.4344736
   5.4546734   5.4709047   5.4574307   5.4628540   5.9006407   5.8571718
   5.8969259   5.8678311   5.8480864   5.8529257   5.8488181   5.8614466
   5.8941916   5.8672002   5.8950136   5.8585357   5.8767705   5.8515864
   5.8806503   5.8513009   5.8900671   5.8952076   5.9005014   5.8829514
   5.8575619   5.8915670   5.8562815   5.8967119   5.9341174   5.8940781
   5.9175782   5.8876663   5.9027515   5.9269434   5.9123694   5.9293104
   5.8802349   5.9066220   5.8858435   5.9170299   5.8914338   5.9290183
   5.8994624   5.9333508   5.8924237   5.8899887   5.8902421   5.8844958
   5.9114843   5.9357702   5.8881493   5.9197322   6.2613329   6.2510869
   6.2517025   6.2576469   6.2440856   6.2419040   6.2519433   6.2459348
   6.2483502   6.2485244   6.2497986   6.2494806   6.2417685   6.2511769
   6.2500204   6.2503241   6.2544116   6.2515966   6.2435127   6.2540101
   6.2585416   6.2496287   6.2589924   6.2567511   5.4587879   5.4629750
   5.4747252   5.4569048   5.4623538   5.4529216   5.4500751   5.4686381
   5.4565966   5.4251859   5.4800884   5.4383500   5.4601271   5.4594582
   5.4634483   5.4470682   5.4656994   5.4428567   5.4644326   5.4309213
   5.4648175   5.4637376   5.4729695   5.4488980   5.4729975   5.4626373
   5.4368655   5.4698401   6.2605862   6.2435324   6.2523846   6.2513547
   5.9276868   5.8771921   5.9230545   5.8658057   5.8685361   5.8776594
   5.8957098   5.8990382   5.9307010   5.8712156   5.9345308   5.8834741
   5.9216468   5.8711676   5.9315009   5.8820204   5.9386204   5.9241669
   5.9324100   5.9164970
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1165688  -0.0079466  -0.1416423  -0.0069662  -0.0019592  -0.0609741
  -0.0021536  -0.0744229  -0.0939927  -0.0608017  -0.0354978  -0.0547030
   0.0040458  -0.0558061  -0.0009674  -0.0499422   0.0005300  -0.0866550
   0.0035125  -0.0645903  -0.0005759   0.0041797   0.0040255  -0.0000779
  -0.0498788   0.0028422  -0.0958450   0.0039525  -0.0005564   0.0000123
  -0.0003711   0.0000211   0.0006862   0.0009471   0.0011289   0.0011979
   0.0003549   0.0009662   0.0002624   0.0016811   0.0001777   0.0012692
   0.0003129   0.0015857  -0.0000398   0.0004866   0.0005653   0.0002632
   0.0006638   0.0000986   0.0007383  -0.0000997   0.0001519   0.0002543
   0.0001190   0.0006736  -0.0003024   0.0002275  -0.0005567   0.0001096
   0.0012302   0.0003596   0.0013298   0.0002091  -0.0000671   0.0001254
  -0.0000805  -0.0001205   0.0002559   0.0015821   0.0011075   0.0013560
   0.0008455  -0.0003256   0.0007927  -0.0002483   0.0001833   0.0061426
   0.0003354   0.0059652   0.0063925   0.0054095   0.0049933   0.0057221
   0.0005299   0.0042197   0.0006658   0.0045632   0.0002861   0.0071158
   0.0003641   0.0065089   0.0004242  -0.0002386   0.0004117  -0.0002151
   0.0058976   0.0008996   0.0065856   0.0007198   1.4023907   3.2763353
   1.3378033   1.2770784   0.7951874   1.7390004   1.3814662   1.7306165
   1.8298762   4.2052143   0.9026198   1.8136102   1.6004707   0.8108883
   1.5020829   1.3673237   0.8469513   4.2155516   3.7507105   4.2101295
   1.3385932   1.2854511  -1.3693950   1.3404488  -0.0025052  -0.2404084
  -0.0013319  -0.2357957  -0.2107052  -0.2700286  -0.2567226  -0.2815634
  -0.0052392  -0.2444247   0.0046080  -0.2490998  -0.0061748  -0.2255279
  -0.0107513  -0.2408431   0.0018367   0.0004115  -0.0063127   0.0025669
  -0.2592728   0.0011596  -0.2173820  -0.0010943   0.1643654  -0.1115615
  -0.3993734  -0.4426241  -0.2810554   0.2541060   0.0624711   0.1803383
  -0.0173284   0.0050175  -0.0100764  -0.0203693  -0.0236825  -0.0228504
  -0.0259714  -0.0096523  -0.0226094   0.0525655  -0.0248534  -0.0280894
  -0.0265617  -0.0202184  -0.0419884  -0.0280772  -0.0149510   0.0904983
   0.0226130   0.0685747  -0.0104808  -0.0250515   0.0187808  -0.0095289
  -0.0173708   0.0198114  -0.0230918  -0.0260888  -0.0041993  -0.0255436
  -0.0327255  -0.0188465  -0.0256216   0.1148344  -0.0162427  -0.0379847
  -0.0253642  -0.0036505  -0.0152678  -0.0336780  -0.0209309   0.0849159
   0.0179877   0.0811469  -0.0157689  -0.0140824   0.0272034  -0.0134451
  -0.0393878  -0.0096158  -0.0358257  -0.0132966  -0.0227617  -0.0364477
  -0.0559213  -0.0278543  -0.0505905   0.1441073  -0.0085334  -0.0292769
  -0.0629845  -0.0144776  -0.0850502  -0.0741971  -0.0071622   0.1227059
   0.0003899   0.1404952  -0.0631459  -0.0527422   0.0702869  -0.0288273
   0.0022239  -0.0047301  -0.0257390  -0.0479898  -0.0118771  -0.0336169
  -0.0495961  -0.0183898  -0.0237447   0.0855527  -0.0192043  -0.0363620
  -0.0349364  -0.0121212  -0.0311554  -0.0411743  -0.0092154   0.0826658
   0.0175874   0.0930742   0.0096044  -0.0025349   0.0266629  -0.0131879
   1.2600406   1.1942375   1.6605184   1.5398990   0.2139644  -0.1891592
  -0.1696595  -0.1701079  -0.3109633  -0.2412687  -0.3047590  -0.2360925
  -0.0059365   0.0032664  -0.0036400  -0.0057018   0.0028282   0.0185293
  -0.0096544   0.0087189   0.0065581   0.0168016   0.0154944   0.0197856
   0.0027554   0.0122742  -0.0020835   0.0133577  -0.0055072   0.0258432
  -0.0077759   0.0151944  -0.0015606   0.0026496   0.0021337  -0.0009260
   0.0026593  -0.0096129   0.0034331   0.0038319  -0.0023495  -0.0046001
  -0.0042839  -0.0024179  -0.0001657  -0.0080009  -0.0033763  -0.0029306
  -0.0009002   0.0003290  -0.0003714  -0.0007149   0.0019525  -0.0426196
   0.0028004  -0.0452499  -0.0314649  -0.0509113  -0.0505337  -0.0562507
  -0.0036051  -0.0457874  -0.0003938  -0.0389628  -0.0023698  -0.0564925
  -0.0037430  -0.0579391  -0.0010790  -0.0021059  -0.0052572   0.0021137
  -0.0566052  -0.0028605  -0.0489007  -0.0031053  -0.0029619  -0.0427860
  -0.0031306  -0.0506292   0.0067033  -0.0048159   0.0032229  -0.0004386
  -0.0499069  -0.0031838  -0.0512725  -0.0021526  -0.0299827   0.0006806
  -0.0406850  -0.0040286  -0.0496903  -0.0540002  -0.0504428  -0.0502528
  -0.0551770   0.0027184  -0.0480014   0.0033133  -0.0062341   0.0218643
   0.0002203   0.0235990  -0.0065984  -0.0006766   0.0006504  -0.0013824
   0.0218462   0.0109237   0.0252858  -0.0071244   0.0179194  -0.0024224
   0.0216837   0.0065891   0.0283890   0.0325350   0.0318099   0.0250837
   0.0151899  -0.0089481   0.0267934  -0.0096994  -0.0055854  -0.0030873
   0.0040603  -0.0015845   0.0041797   0.0002120   0.0037809  -0.0048888
   0.0073595   0.0035960   0.0041254   0.0068076   0.0049755  -0.0073490
   0.0054001   0.0011454   0.0003513   0.0019244   0.0039777   0.0045147
  -0.0015828   0.0015896   0.0028636   0.0010462  -0.0016706   0.0004091
  -0.0014038   0.0066850   0.0231147  -0.0002574   0.0158020   0.0102384
   0.0032095  -0.1185024   0.0024539  -0.1251242  -0.1270329  -0.1091471
  -0.0993991  -0.1137050  -0.0056564  -0.0884210  -0.0013523  -0.0880485
  -0.0053989  -0.1452983  -0.0063008  -0.1257233  -0.0034481   0.0061209
  -0.0077256   0.0038979
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      794.57 TCPU      781.05
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      804.06 TCPU      790.45
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      806.35 TCPU      792.72
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980357758   1455.9980042351
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      811.13 TCPU      797.47
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  32 ETOT(AU) -4.791870052150E+04 DETOT -7.18E-04 tst  1.25E-03 PX  7.05E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      812.27 TCPU      798.61
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      817.40 TCPU      803.66
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2054248E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6244617E-01 AU
 DIRECT ENERGY BAND GAP:  -1.5516 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1864534E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2619000E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0813 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      817.41 TCPU      803.66
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      817.56 TCPU      803.81
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      818.49 TCPU      804.73
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      818.49 TCPU      804.73
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8643462   5.9200526   5.8669774   5.9273115   5.9945822   5.9696022
   6.0026845   5.9739870   5.9731005   5.9774876   5.9799450   5.9796094
   6.0006276   5.9711294   6.0064201   5.9668144   6.0049271   5.9740650
   5.9961477   5.9787961   5.9951577   5.9995577   6.0027149   5.9902764
   5.9748149   5.9968641   5.9674132   6.0022912   0.9156988   0.8620312
   0.9028154   0.8878692   0.8640385   0.8571061   0.8578708   0.8650662
   0.9003969   0.8867520   0.8977525   0.8742676   0.8799460   0.8650413
   0.8869392   0.8606567   0.8982088   0.9068586   0.9058682   0.8945350
   0.8827833   0.8989654   0.8715017   0.9171469   0.9128846   0.8617662
   0.8908280   0.8638170   0.8754180   0.8962683   0.8966723   0.8959444
   0.8451705   0.8653271   0.8505859   0.8799577   0.8654001   0.8926194
   0.8777568   0.8997145   0.8527791   0.8472284   0.8408580   0.8469170
   0.8832382   0.9114583   0.8533288   0.8933941   0.8582399   0.8392728
   0.8532393   0.8347105   0.8610797   0.8693926   0.8870704   0.8839179
   0.8934943   0.8724404   0.8781269   0.8729916   0.9012340   0.8684467
   0.9084487   0.8653406   0.8941196   0.8869402   0.8982184   0.8958896
   0.8363427   0.8557635   0.8362804   0.8572878  24.8920271  24.8168978
  24.8780710  24.8888129  24.9351197  24.9407393  24.8854727  24.9254343
  24.9434883  24.7135366  24.9308442  24.9358965  24.9223603  24.9579425
  24.8879318  24.8730665  24.9488886  24.7041465  24.8848203  24.7107313
  24.8952842  24.8814401  24.8647994  24.8850871   7.1884532   7.1291907
   7.1893950   7.1093276   7.1119601   7.1059903   7.1094117   7.0960651
   7.1882417   7.1177167   7.1832512   7.1301657   7.1757917   7.1096676
   7.1753737   7.1099680   7.1885172   7.1782582   7.1819149   7.1921617
   7.1159849   7.1950120   7.1246129   7.1834819   8.6655304   8.7028468
   8.6207503   8.6101980   8.6541328   8.6417710   8.6599936   8.6656310
   8.3896005   8.4318215   8.4047982   8.3971750   8.4161638   8.4563435
   8.4568050   8.4624470   8.4527498   8.4594262   8.4241113   8.4463773
   8.4594705   8.4303141   8.4430210   8.4420394   8.4247013   8.4588521
   8.4624331   8.4636240   8.3784157   8.4052901   8.4007319   8.3870451
   8.4033764   8.4498035   8.4200071   8.4144839   8.4460548   8.4716900
   8.4474761   8.4736267   8.4727012   8.4840125   8.4402776   8.4694800
   8.4732271   8.4406601   8.4516331   8.4405638   8.4411343   8.4922191
   8.4997630   8.4834517   8.4056736   8.4151654   8.4176403   8.4116686
   8.4651064   8.5033983   8.4794913   8.4765086   8.4883165   8.5203218
   8.5041715   8.5202474   8.5271526   8.5272502   8.4887234   8.5336316
   8.5127732   8.4808931   8.4794400   8.4849751   8.4959961   8.5311061
   8.5405208   8.5273195   8.4506898   8.4617337   8.4866211   8.4691496
   8.4324529   8.4778116   8.4581267   8.4425247   8.4720660   8.4958688
   8.4699167   8.4992714   8.5002014   8.5035326   8.4646920   8.4918909
   8.5006837   8.4717757   8.4898268   8.4699090   8.4638512   8.5091077
   8.5033007   8.5027467   8.4395838   8.4542948   8.4658845   8.4475833
   8.3802380   8.3756524   8.1105255   8.1939177   9.4468794   9.4497148
   9.4675626   9.4784549   9.4400285   9.4099290   9.3919964   9.4050511
   5.4428574   5.4733983   5.4601021   5.4633704   6.2467968   6.2429275
   6.2456865   6.2463163   6.2411341   6.2415254   6.2424616   6.2436391
   6.2340721   6.2459087   6.2398828   6.2385414   6.2378136   6.2456946
   6.2423578   6.2491938   6.2419245   6.2456171   6.2380568   6.2400009
   5.4507709   5.4528555   5.4674044   5.4711929   5.4435156   5.4708292
   5.4268683   5.4453670   5.4604689   5.4500778   5.4617381   5.4345430
   5.4546291   5.4708883   5.4574445   5.4628344   5.9005999   5.8572034
   5.8969073   5.8678109   5.8481915   5.8529003   5.8489442   5.8613997
   5.8941676   5.8673944   5.8949641   5.8587612   5.8766889   5.8516019
   5.8806203   5.8513065   5.8900152   5.8952347   5.9004478   5.8829934
   5.8575964   5.8915684   5.8562888   5.8967011   5.9340743   5.8940490
   5.9175916   5.8877319   5.9028371   5.9269042   5.9123957   5.9292696
   5.8802699   5.9065974   5.8858902   5.9169831   5.8916011   5.9289877
   5.8996038   5.9332927   5.8923968   5.8901435   5.8901952   5.8846239
   5.9114196   5.9357214   5.8881577   5.9197417   6.2613432   6.2510902
   6.2517163   6.2576359   6.2441069   6.2419089   6.2519163   6.2459524
   6.2483451   6.2485393   6.2498075   6.2495428   6.2417568   6.2511801
   6.2499757   6.2503407   6.2544122   6.2515784   6.2435282   6.2539864
   6.2585440   6.2496552   6.2589783   6.2567625   5.4587486   5.4629549
   5.4747275   5.4568710   5.4623884   5.4529079   5.4501435   5.4685564
   5.4566024   5.4252809   5.4800317   5.4384353   5.4601022   5.4594611
   5.4633820   5.4470778   5.4656498   5.4427575   5.4643633   5.4309369
   5.4647412   5.4636932   5.4729555   5.4489223   5.4730024   5.4626265
   5.4368642   5.4697365   6.2604937   6.2435617   6.2523499   6.2513721
   5.9276420   5.8771789   5.9230567   5.8658643   5.8687916   5.8776333
   5.8958382   5.8989379   5.9306743   5.8715628   5.9344988   5.8838589
   5.9215490   5.8712190   5.9313860   5.8820387   5.9384948   5.9241732
   5.9323060   5.9165123
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1168705  -0.0074986  -0.1424824  -0.0064932  -0.0019523  -0.0607579
  -0.0021359  -0.0742460  -0.0935421  -0.0609692  -0.0346892  -0.0545588
   0.0038766  -0.0555674  -0.0009934  -0.0492010   0.0003284  -0.0862747
   0.0032556  -0.0640841  -0.0006835   0.0041466   0.0038076  -0.0001011
  -0.0494475   0.0026826  -0.0961000   0.0037560  -0.0005514   0.0000232
  -0.0003699   0.0000366   0.0007130   0.0009441   0.0011524   0.0012034
   0.0003350   0.0009973   0.0002538   0.0017333   0.0001456   0.0012794
   0.0002741   0.0016081  -0.0000632   0.0004930   0.0005428   0.0002593
   0.0006882   0.0000754   0.0007482  -0.0001305   0.0001309   0.0002686
   0.0000963   0.0006969  -0.0003070   0.0002074  -0.0005592   0.0000966
   0.0012462   0.0003282   0.0013413   0.0001841  -0.0000318   0.0001171
  -0.0000421  -0.0001392   0.0002603   0.0015991   0.0011125   0.0013670
   0.0008717  -0.0003232   0.0008094  -0.0002473   0.0001866   0.0061743
   0.0003384   0.0059985   0.0064267   0.0054254   0.0049976   0.0057188
   0.0005131   0.0042600   0.0006468   0.0045784   0.0002609   0.0071439
   0.0003387   0.0065320   0.0004095  -0.0002461   0.0003957  -0.0002173
   0.0059212   0.0008656   0.0066403   0.0006839   1.4025904   3.2754977
   1.3356952   1.2776660   0.7943183   1.7391264   1.3816577   1.7303932
   1.8298973   4.2052025   0.9002102   1.8129123   1.6008641   0.8113977
   1.5003188   1.3668666   0.8468473   4.2152211   3.7504935   4.2099536
   1.3402193   1.2854469  -1.3685610   1.3404782  -0.0025793  -0.2401989
  -0.0014082  -0.2354581  -0.2104230  -0.2697626  -0.2568169  -0.2815700
  -0.0051174  -0.2424443   0.0044585  -0.2477303  -0.0067594  -0.2259770
  -0.0113725  -0.2414501   0.0014387   0.0003999  -0.0065170   0.0026030
  -0.2592834   0.0011181  -0.2167896  -0.0010831   0.1644694  -0.1124314
  -0.3996005  -0.4432852  -0.2814516   0.2533506   0.0672115   0.1808137
  -0.0173366   0.0047641  -0.0099615  -0.0203207  -0.0237854  -0.0228693
  -0.0257839  -0.0096249  -0.0226130   0.0525790  -0.0247957  -0.0281248
  -0.0265912  -0.0201325  -0.0422400  -0.0279194  -0.0149655   0.0903332
   0.0225553   0.0685484  -0.0105338  -0.0250798   0.0186693  -0.0096405
  -0.0174355   0.0196503  -0.0230668  -0.0260822  -0.0040895  -0.0255035
  -0.0326382  -0.0188963  -0.0254281   0.1149093  -0.0160092  -0.0382509
  -0.0253230  -0.0036784  -0.0153614  -0.0338456  -0.0209195   0.0850583
   0.0179685   0.0810963  -0.0157237  -0.0140810   0.0270786  -0.0134118
  -0.0392147  -0.0095644  -0.0357562  -0.0132802  -0.0228352  -0.0363774
  -0.0555043  -0.0279728  -0.0504350   0.1441028  -0.0081927  -0.0292772
  -0.0630493  -0.0145792  -0.0856576  -0.0742408  -0.0070263   0.1229654
   0.0000854   0.1408130  -0.0634124  -0.0528996   0.0701598  -0.0287484
   0.0021570  -0.0047467  -0.0255835  -0.0483739  -0.0118045  -0.0336017
  -0.0501449  -0.0183867  -0.0237291   0.0855150  -0.0190211  -0.0365758
  -0.0348645  -0.0120584  -0.0309360  -0.0411433  -0.0092244   0.0825906
   0.0176417   0.0931443   0.0096126  -0.0024712   0.0265847  -0.0131402
   1.2601698   1.1948101   1.6607612   1.5400243   0.2134496  -0.1904881
  -0.1696327  -0.1688438  -0.3101096  -0.2413677  -0.3050030  -0.2376569
  -0.0060538   0.0033110  -0.0036523  -0.0057391   0.0028518   0.0187930
  -0.0095980   0.0089812   0.0068925   0.0168226   0.0158885   0.0198453
   0.0026086   0.0125877  -0.0021933   0.0136493  -0.0057502   0.0261372
  -0.0080510   0.0156197  -0.0016897   0.0025329   0.0019657  -0.0009530
   0.0025389  -0.0096255   0.0033521   0.0039394  -0.0024220  -0.0045905
  -0.0042727  -0.0024073  -0.0001583  -0.0080819  -0.0033921  -0.0029520
  -0.0009534   0.0003156  -0.0003845  -0.0007313   0.0019223  -0.0427425
   0.0027612  -0.0454157  -0.0315492  -0.0508675  -0.0507698  -0.0563478
  -0.0034493  -0.0458267  -0.0003572  -0.0390892  -0.0022649  -0.0566772
  -0.0035992  -0.0582927  -0.0010714  -0.0021477  -0.0051581   0.0021352
  -0.0569475  -0.0026922  -0.0490509  -0.0029114  -0.0027679  -0.0429401
  -0.0028903  -0.0509478   0.0067004  -0.0046926   0.0032331  -0.0003929
  -0.0501942  -0.0030137  -0.0514790  -0.0020028  -0.0300219   0.0007172
  -0.0408476  -0.0038707  -0.0497579  -0.0541454  -0.0504711  -0.0502884
  -0.0554970   0.0026803  -0.0482253   0.0033018  -0.0065974   0.0221445
  -0.0000917   0.0239321  -0.0066195  -0.0008310   0.0006337  -0.0015641
   0.0223180   0.0106690   0.0256849  -0.0074454   0.0182307  -0.0025623
   0.0219894   0.0064179   0.0284322   0.0329035   0.0318443   0.0254562
   0.0155370  -0.0088998   0.0271011  -0.0096764  -0.0055986  -0.0031053
   0.0040102  -0.0016153   0.0041331   0.0001975   0.0036627  -0.0049036
   0.0073679   0.0035589   0.0041499   0.0067842   0.0050335  -0.0073863
   0.0055025   0.0010727   0.0003812   0.0019801   0.0040111   0.0045158
  -0.0015058   0.0015832   0.0028980   0.0009963  -0.0017131   0.0004090
  -0.0014046   0.0067207   0.0235448  -0.0005769   0.0160349   0.0100127
   0.0031742  -0.1189013   0.0023895  -0.1255487  -0.1271793  -0.1094207
  -0.0992361  -0.1136480  -0.0054070  -0.0888357  -0.0011645  -0.0879944
  -0.0050785  -0.1455399  -0.0059601  -0.1259334  -0.0033085   0.0061602
  -0.0075492   0.0039220
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      818.56 TCPU      804.79
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      828.04 TCPU      814.18
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      830.33 TCPU      816.46
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980357011   1455.9980042194
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      835.11 TCPU      821.20
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  33 ETOT(AU) -4.791870122989E+04 DETOT -7.08E-04 tst  1.22E-03 PX  6.97E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      836.25 TCPU      822.34
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      841.36 TCPU      827.37
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2056417E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6198677E-01 AU
 DIRECT ENERGY BAND GAP:  -1.5332 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1867716E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2553082E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0547 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      841.37 TCPU      827.37
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      841.52 TCPU      827.52
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      842.45 TCPU      828.45
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      842.45 TCPU      828.45
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8644238   5.9200393   5.8669726   5.9272971   5.9945763   5.9696153
   6.0026820   5.9740050   5.9731696   5.9774503   5.9800052   5.9796195
   6.0006154   5.9713056   6.0063900   5.9670311   6.0048637   5.9740479
   5.9960979   5.9787787   5.9951062   5.9995620   6.0026706   5.9902981
   5.9748495   5.9968785   5.9673890   6.0022947   0.9156542   0.8620767
   0.9028150   0.8878362   0.8641031   0.8570964   0.8579683   0.8650931
   0.9003967   0.8868327   0.8977279   0.8744505   0.8798693   0.8650328
   0.8868646   0.8606568   0.8981814   0.9068658   0.9058386   0.8945606
   0.8827886   0.8989613   0.8714963   0.9171135   0.9128302   0.8617404
   0.8908254   0.8638689   0.8754548   0.8962319   0.8966749   0.8959273
   0.8451635   0.8652710   0.8505902   0.8798833   0.8655684   0.8926095
   0.8778795   0.8996816   0.8527769   0.8473393   0.8408750   0.8469803
   0.8832114   0.9113962   0.8533731   0.8934185   0.8582398   0.8392780
   0.8532479   0.8347496   0.8611818   0.8693859   0.8871391   0.8838917
   0.8935038   0.8725725   0.8781630   0.8731744   0.9011772   0.8684724
   0.9084012   0.8653765   0.8940696   0.8869207   0.8981713   0.8958705
   0.8363956   0.8557538   0.8362529   0.8572754  24.8920154  24.8168905
  24.8779584  24.8887653  24.9350050  24.9406101  24.8854102  24.9253105
  24.9433485  24.7135277  24.9307726  24.9357730  24.9223003  24.9578137
  24.8879065  24.8730136  24.9487806  24.7042514  24.8847038  24.7107567
  24.8951768  24.8814069  24.8648587  24.8849855   7.1884471   7.1292119
   7.1893477   7.1094060   7.1120652   7.1060400   7.1095490   7.0960777
   7.1882165   7.1183077   7.1832505   7.1306679   7.1755443   7.1095562
   7.1751133   7.1098697   7.1883543   7.1782890   7.1817274   7.1921446
   7.1160193   7.1949900   7.1246553   7.1834924   8.6655710   8.7023374
   8.6206728   8.6099410   8.6540313   8.6418814   8.6604497   8.6657022
   8.3895997   8.4316929   8.4048048   8.3972474   8.4161845   8.4563469
   8.4568069   8.4623626   8.4527722   8.4595152   8.4241268   8.4464248
   8.4594984   8.4303637   8.4429926   8.4420830   8.4246932   8.4589119
   8.4623919   8.4636310   8.3785883   8.4052661   8.4007396   8.3870557
   8.4033929   8.4497119   8.4199962   8.4145492   8.4460879   8.4717061
   8.4475435   8.4735359   8.4727492   8.4840216   8.4403078   8.4693641
   8.4732620   8.4406920   8.4517253   8.4405723   8.4411642   8.4922062
   8.4997324   8.4834880   8.4057625   8.4151846   8.4176470   8.4116612
   8.4651595   8.5033269   8.4794886   8.4765428   8.4883022   8.5203708
   8.5041620   8.5201567   8.5271747   8.5272510   8.4887824   8.5335476
   8.5128102   8.4809114   8.4794107   8.4849956   8.4960507   8.5312266
   8.5404298   8.5272725   8.4507952   8.4617558   8.4865756   8.4692098
   8.4325146   8.4777576   8.4581452   8.4424705   8.4720830   8.4959150
   8.4698741   8.4992382   8.5002188   8.5035745   8.4647159   8.4918383
   8.5006885   8.4718160   8.4898444   8.4699193   8.4638555   8.5091359
   8.5033112   8.5027180   8.4396959   8.4543011   8.4658388   8.4476167
   8.3797569   8.3751370   8.1104057   8.1938470   9.4470164   9.4490858
   9.4675339   9.4784938   9.4401047   9.4099521   9.3920105   9.4049578
   5.4428868   5.4733565   5.4601173   5.4633136   6.2468188   6.2429551
   6.2456975   6.2463446   6.2411721   6.2415274   6.2424626   6.2436711
   6.2340689   6.2458537   6.2398967   6.2385503   6.2378228   6.2457035
   6.2423937   6.2491744   6.2419392   6.2456306   6.2380488   6.2399964
   5.4507801   5.4528303   5.4673993   5.4710747   5.4436080   5.4708035
   5.4269595   5.4453181   5.4604500   5.4500934   5.4616927   5.4346103
   5.4545864   5.4708719   5.4574566   5.4628156   5.9005574   5.8572334
   5.8968888   5.8677886   5.8482971   5.8528748   5.8490690   5.8613529
   5.8941437   5.8675923   5.8949142   5.8589887   5.8766054   5.8516175
   5.8805887   5.8513110   5.8899583   5.8952624   5.9003903   5.8830367
   5.8576281   5.8915721   5.8562961   5.8966919   5.9340325   5.8940191
   5.9176072   5.8877953   5.9029236   5.9268614   5.9124225   5.9292261
   5.8803032   5.9065713   5.8859355   5.9169368   5.8917733   5.9289580
   5.8997492   5.9332348   5.8923710   5.8902976   5.8901476   5.8847527
   5.9113540   5.9356726   5.8881657   5.9197510   6.2613501   6.2510943
   6.2517279   6.2576267   6.2441282   6.2419130   6.2518897   6.2459687
   6.2483414   6.2485532   6.2498175   6.2496027   6.2417476   6.2511816
   6.2499331   6.2503553   6.2544128   6.2515616   6.2435436   6.2539654
   6.2585456   6.2496819   6.2589663   6.2567738   5.4587094   5.4629339
   5.4747298   5.4568356   5.4624218   5.4528935   5.4502074   5.4684753
   5.4566084   5.4253749   5.4799767   5.4385187   5.4600779   5.4594637
   5.4633206   5.4470852   5.4655999   5.4426660   5.4642932   5.4309523
   5.4646700   5.4636476   5.4729441   5.4489431   5.4730079   5.4626138
   5.4368628   5.4696335   6.2604042   6.2435893   6.2523168   6.2513865
   5.9275971   5.8771636   5.9230595   5.8659221   5.8690484   5.8776076
   5.8959642   5.8988364   5.9306494   5.8719180   5.9344700   5.8842495
   5.9214502   5.8712698   5.9312692   5.8820547   5.9383640   5.9241812
   5.9321937   5.9165270
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1171548  -0.0070772  -0.1432903  -0.0060460  -0.0019465  -0.0605543
  -0.0021197  -0.0740695  -0.0930758  -0.0611286  -0.0339176  -0.0544227
   0.0037131  -0.0553082  -0.0010199  -0.0484667   0.0001257  -0.0859038
   0.0030028  -0.0635983  -0.0007951   0.0041093   0.0035864  -0.0001243
  -0.0490401   0.0025263  -0.0963410   0.0035642  -0.0005468   0.0000335
  -0.0003690   0.0000516   0.0007394   0.0009415   0.0011745   0.0012084
   0.0003166   0.0010279   0.0002465   0.0017843   0.0001158   0.0012887
   0.0002383   0.0016290  -0.0000856   0.0004992   0.0005209   0.0002557
   0.0007116   0.0000545   0.0007576  -0.0001585   0.0001116   0.0002827
   0.0000753   0.0007193  -0.0003112   0.0001880  -0.0005615   0.0000840
   0.0012612   0.0002985   0.0013519   0.0001603   0.0000030   0.0001095
  -0.0000050  -0.0001566   0.0002648   0.0016143   0.0011175   0.0013769
   0.0008965  -0.0003210   0.0008253  -0.0002465   0.0001897   0.0062041
   0.0003413   0.0060295   0.0064564   0.0054408   0.0049993   0.0057155
   0.0004971   0.0042970   0.0006293   0.0045907   0.0002375   0.0071689
   0.0003151   0.0065524   0.0003963  -0.0002528   0.0003808  -0.0002193
   0.0059431   0.0008338   0.0066926   0.0006500   1.4027856   3.2747157
   1.3336549   1.2782753   0.7934544   1.7392416   1.3818681   1.7301563
   1.8299100   4.2051966   0.8978932   1.8122249   1.6012451   0.8119090
   1.4986668   1.3664225   0.8467463   4.2149169   3.7502662   4.2097948
   1.3418099   1.2854433  -1.3677361   1.3405058  -0.0026564  -0.2399871
  -0.0014874  -0.2351302  -0.2101445  -0.2695074  -0.2568600  -0.2815675
  -0.0050051  -0.2404463   0.0043088  -0.2463114  -0.0073840  -0.2264210
  -0.0120406  -0.2420388   0.0010030   0.0003873  -0.0067651   0.0026338
  -0.2592744   0.0010739  -0.2162199  -0.0010762   0.1645771  -0.1133933
  -0.3998027  -0.4439334  -0.2818408   0.2526000   0.0718314   0.1812672
  -0.0173454   0.0045193  -0.0098501  -0.0202732  -0.0238841  -0.0228897
  -0.0256081  -0.0095997  -0.0226175   0.0526030  -0.0247455  -0.0281585
  -0.0266160  -0.0200506  -0.0424710  -0.0277696  -0.0149789   0.0901589
   0.0224925   0.0685218  -0.0105869  -0.0251061   0.0185622  -0.0097486
  -0.0174980   0.0194938  -0.0230408  -0.0260800  -0.0039816  -0.0254652
  -0.0325508  -0.0189443  -0.0252463   0.1149680  -0.0157899  -0.0385110
  -0.0252884  -0.0037056  -0.0154510  -0.0340036  -0.0209094   0.0851905
   0.0179463   0.0810551  -0.0156804  -0.0140814   0.0269573  -0.0133796
  -0.0390593  -0.0095265  -0.0356902  -0.0132675  -0.0229073  -0.0363131
  -0.0551182  -0.0281047  -0.0502909   0.1440930  -0.0078682  -0.0292837
  -0.0631056  -0.0146761  -0.0862331  -0.0742834  -0.0068957   0.1231952
  -0.0002226   0.1411081  -0.0636538  -0.0530483   0.0700340  -0.0286730
   0.0020941  -0.0047677  -0.0254381  -0.0487469  -0.0117393  -0.0335843
  -0.0506733  -0.0183886  -0.0237132   0.0854799  -0.0188519  -0.0367850
  -0.0347968  -0.0120022  -0.0307134  -0.0411116  -0.0092303   0.0825202
   0.0176871   0.0932070   0.0096145  -0.0024106   0.0265055  -0.0130980
   1.2603180   1.1953949   1.6609920   1.5401483   0.2129417  -0.1918312
  -0.1696098  -0.1676111  -0.3093216  -0.2414598  -0.3052336  -0.2391814
  -0.0061603   0.0033546  -0.0036644  -0.0057721   0.0028735   0.0190403
  -0.0095444   0.0092306   0.0072042   0.0168431   0.0162515   0.0199018
   0.0024679   0.0128851  -0.0022962   0.0139215  -0.0059786   0.0264115
  -0.0083071   0.0160201  -0.0018089   0.0024152   0.0018045  -0.0009788
   0.0024254  -0.0096357   0.0032760   0.0040441  -0.0024894  -0.0045818
  -0.0042573  -0.0023957  -0.0001506  -0.0081547  -0.0034063  -0.0029721
  -0.0010057   0.0003032  -0.0003961  -0.0007472   0.0018926  -0.0428599
   0.0027227  -0.0455771  -0.0316291  -0.0508266  -0.0509835  -0.0564402
  -0.0032991  -0.0458499  -0.0003227  -0.0391984  -0.0021700  -0.0568536
  -0.0034649  -0.0586287  -0.0010727  -0.0021839  -0.0050674   0.0021551
  -0.0572729  -0.0025287  -0.0491977  -0.0027237  -0.0025809  -0.0430920
  -0.0026584  -0.0512542   0.0066915  -0.0045793   0.0032416  -0.0003522
  -0.0504663  -0.0028545  -0.0516728  -0.0018593  -0.0300474   0.0007520
  -0.0409834  -0.0037183  -0.0498258  -0.0542640  -0.0504967  -0.0503085
  -0.0558008   0.0026432  -0.0484398   0.0032906  -0.0069413   0.0224119
  -0.0003869   0.0242459  -0.0066369  -0.0009767   0.0006184  -0.0017358
   0.0227601   0.0104285   0.0260564  -0.0077497   0.0185230  -0.0026929
   0.0222717   0.0062540   0.0284752   0.0332383   0.0318751   0.0258005
   0.0158674  -0.0088539   0.0273923  -0.0096547  -0.0056106  -0.0031224
   0.0039627  -0.0016445   0.0040894   0.0001847   0.0035513  -0.0049174
   0.0073773   0.0035231   0.0041743   0.0067644   0.0050886  -0.0074222
   0.0055995   0.0010030   0.0004098   0.0020415   0.0040433   0.0045179
  -0.0014308   0.0015785   0.0029309   0.0009495  -0.0017540   0.0004091
  -0.0014057   0.0067549   0.0239523  -0.0008815   0.0162572   0.0097982
   0.0031405  -0.1192778   0.0023272  -0.1259456  -0.1272666  -0.1096877
  -0.0990440  -0.1135918  -0.0051683  -0.0891974  -0.0009917  -0.0878999
  -0.0047831  -0.1457473  -0.0056427  -0.1261131  -0.0031911   0.0061913
  -0.0073924   0.0039432
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      842.52 TCPU      828.50
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      852.00 TCPU      837.89
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      854.29 TCPU      840.17
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980356254   1455.9980042036
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      859.07 TCPU      844.91
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  34 ETOT(AU) -4.791870193116E+04 DETOT -7.01E-04 tst  1.18E-03 PX  6.89E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      860.21 TCPU      846.05
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      865.35 TCPU      851.12
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2058656E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6152282E-01 AU
 DIRECT ENERGY BAND GAP:  -1.5145 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1870804E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2489776E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0291 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      865.36 TCPU      851.12
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      865.51 TCPU      851.26
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      866.62 TCPU      852.36
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      866.62 TCPU      852.36
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8644981   5.9200297   5.8669673   5.9272856   5.9945709   5.9696286
   6.0026784   5.9740242   5.9732434   5.9774136   5.9800648   5.9796289
   6.0006019   5.9714891   6.0063584   5.9672519   6.0047944   5.9740323
   5.9960462   5.9787616   5.9950506   5.9995674   6.0026199   5.9903200
   5.9748828   5.9968920   5.9673671   6.0022972   0.9156089   0.8621213
   0.9028146   0.8878028   0.8641704   0.8570873   0.8580645   0.8651200
   0.9003973   0.8869187   0.8977040   0.8746346   0.8797905   0.8650245
   0.8867904   0.8606556   0.8981501   0.9068724   0.9058057   0.8945872
   0.8827910   0.8989593   0.8714919   0.9170813   0.9127766   0.8617145
   0.8908250   0.8639187   0.8754926   0.8961928   0.8966779   0.8959066
   0.8451553   0.8652134   0.8505949   0.8798088   0.8657411   0.8926002
   0.8780047   0.8996495   0.8527762   0.8474497   0.8408912   0.8470451
   0.8831835   0.9113340   0.8534159   0.8934419   0.8582394   0.8392842
   0.8532569   0.8347894   0.8612847   0.8693796   0.8872059   0.8838652
   0.8935140   0.8727091   0.8781983   0.8733578   0.9011197   0.8684976
   0.9083514   0.8654096   0.8940174   0.8869028   0.8981215   0.8958514
   0.8364465   0.8557449   0.8362274   0.8572636  24.8920023  24.8168836
  24.8778477  24.8887205  24.9348916  24.9404815  24.8853482  24.9251882
  24.9432129  24.7135179  24.9307055  24.9356533  24.9222394  24.9576846
  24.8878932  24.8729620  24.9486719  24.7043536  24.8845863  24.7107797
  24.8950680  24.8813734  24.8649180  24.8848849   7.1884385   7.1292322
   7.1892997   7.1094838   7.1121755   7.1060894   7.1096940   7.0960901
   7.1881900   7.1189119   7.1832491   7.1311830   7.1752864   7.1094466
   7.1748393   7.1097743   7.1881715   7.1783199   7.1815223   7.1921290
   7.1160547   7.1949675   7.1246963   7.1835033   8.6656112   8.7018272
   8.6206007   8.6096916   8.6539307   8.6419899   8.6609024   8.6657709
   8.3895996   8.4315682   8.4048109   8.3973194   8.4162055   8.4563504
   8.4568064   8.4622776   8.4527940   8.4596031   8.4241401   8.4464742
   8.4595267   8.4304126   8.4429706   8.4421251   8.4246860   8.4589735
   8.4623469   8.4636366   8.3787579   8.4052423   8.4007463   8.3870675
   8.4034114   8.4496233   8.4199861   8.4146132   8.4461201   8.4717203
   8.4476087   8.4734451   8.4727960   8.4840334   8.4403344   8.4692499
   8.4732966   8.4407246   8.4518148   8.4405822   8.4411937   8.4921942
   8.4997003   8.4835220   8.4058523   8.4152034   8.4176529   8.4116544
   8.4652103   8.5032560   8.4794855   8.4765767   8.4882877   8.5204179
   8.5041466   8.5200645   8.5271946   8.5272529   8.4888377   8.5334630
   8.5128484   8.4809327   8.4793886   8.4850161   8.4961042   8.5313463
   8.5403365   8.5272292   8.4509072   8.4617789   8.4865297   8.4692683
   8.4325773   8.4777055   8.4581617   8.4424197   8.4720982   8.4959612
   8.4698373   8.4992045   8.5002361   8.5036153   8.4647367   8.4917860
   8.5006913   8.4718547   8.4898662   8.4699310   8.4638605   8.5091615
   8.5033212   8.5026906   8.4398061   8.4543070   8.4657938   8.4476474
   8.3792740   8.3746329   8.1102912   8.1937743   9.4471522   9.4484619
   9.4675035   9.4785339   9.4401565   9.4099759   9.3920284   9.4048739
   5.4429129   5.4733166   5.4601317   5.4632602   6.2468406   6.2429836
   6.2457088   6.2463746   6.2412114   6.2415293   6.2424652   6.2437032
   6.2340654   6.2458019   6.2399095   6.2385621   6.2378315   6.2457134
   6.2424273   6.2491564   6.2419529   6.2456415   6.2380401   6.2399925
   5.4507878   5.4528058   5.4673930   5.4709594   5.4437004   5.4707798
   5.4270520   5.4452711   5.4604318   5.4501091   5.4616453   5.4346760
   5.4545452   5.4708553   5.4574671   5.4627976   5.9005133   5.8572619
   5.8968703   5.8677643   5.8484035   5.8528490   5.8491929   5.8613058
   5.8941196   5.8677942   5.8948635   5.8592190   5.8765198   5.8516330
   5.8805551   5.8513145   5.8898959   5.8952905   5.9003282   5.8830813
   5.8576574   5.8915781   5.8563036   5.8966841   5.9339917   5.8939887
   5.9176251   5.8878572   5.9030112   5.9268146   5.9124499   5.9291795
   5.8803352   5.9065438   5.8859796   5.9168903   5.8919508   5.9289287
   5.8998992   5.9331768   5.8923459   5.8904512   5.8900993   5.8848823
   5.9112873   5.9356233   5.8881736   5.9197601   6.2613537   6.2510993
   6.2517375   6.2576192   6.2441499   6.2419163   6.2518634   6.2459839
   6.2483390   6.2485663   6.2498284   6.2496604   6.2417405   6.2511818
   6.2498919   6.2503681   6.2544135   6.2515459   6.2435591   6.2539467
   6.2585464   6.2497089   6.2589562   6.2567852   5.4586704   5.4629121
   5.4747321   5.4567991   5.4624542   5.4528784   5.4502673   5.4683945
   5.4566148   5.4254683   5.4799232   5.4386010   5.4600540   5.4594663
   5.4632636   5.4470905   5.4655493   5.4425818   5.4642218   5.4309676
   5.4646032   5.4636011   5.4729352   5.4489611   5.4730141   5.4625991
   5.4368614   5.4695305   6.2603172   6.2436154   6.2522849   6.2513984
   5.9275521   5.8771464   5.9230627   5.8659794   5.8693070   5.8775822
   5.8960883   5.8987334   5.9306259   5.8722821   5.9344439   5.8846468
   5.9213500   5.8713207   5.9311497   5.8820686   5.9382269   5.9241906
   5.9320724   5.9165414
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1174231  -0.0066805  -0.1440674  -0.0056231  -0.0019419  -0.0603632
  -0.0021051  -0.0738937  -0.0925951  -0.0612801  -0.0331811  -0.0542943
   0.0035550  -0.0550281  -0.0010467  -0.0477384  -0.0000783  -0.0855424
   0.0027539  -0.0631326  -0.0009112   0.0040683   0.0033609  -0.0001473
  -0.0486556   0.0023734  -0.0965689   0.0033773  -0.0005425   0.0000434
  -0.0003682   0.0000662   0.0007656   0.0009392   0.0011951   0.0012131
   0.0002996   0.0010580   0.0002402   0.0018342   0.0000879   0.0012972
   0.0002051   0.0016485  -0.0001072   0.0005051   0.0004996   0.0002524
   0.0007340   0.0000354   0.0007668  -0.0001840   0.0000939   0.0002964
   0.0000556   0.0007409  -0.0003149   0.0001691  -0.0005635   0.0000716
   0.0012753   0.0002704   0.0013616   0.0001375   0.0000373   0.0001024
   0.0000309  -0.0001730   0.0002692   0.0016278   0.0011222   0.0013856
   0.0009199  -0.0003190   0.0008406  -0.0002459   0.0001927   0.0062320
   0.0003441   0.0060584   0.0064817   0.0054558   0.0049987   0.0057122
   0.0004818   0.0043311   0.0006131   0.0046003   0.0002159   0.0071912
   0.0002932   0.0065704   0.0003845  -0.0002589   0.0003671  -0.0002212
   0.0059636   0.0008040   0.0067426   0.0006181   1.4029761   3.2739870
   1.3316791   1.2789054   0.7925942   1.7393463   1.3820959   1.7299069
   1.8299145   4.2051960   0.8956631   1.8115490   1.6016137   0.8124216
   1.4971267   1.3659911   0.8466480   4.2146362   3.7500277   4.2096514
   1.3433643   1.2854403  -1.3669203   1.3405316  -0.0027370  -0.2397730
  -0.0015700  -0.2348118  -0.2098689  -0.2692626  -0.2568545  -0.2815566
  -0.0049016  -0.2384293   0.0041591  -0.2448428  -0.0080488  -0.2268602
  -0.0127555  -0.2426102   0.0005261   0.0003736  -0.0070600   0.0026595
  -0.2592473   0.0010275  -0.2156723  -0.0010729   0.1646882  -0.1144439
  -0.3999816  -0.4445673  -0.2822229   0.2518543   0.0763374   0.1816997
  -0.0173549   0.0042829  -0.0097421  -0.0202266  -0.0239785  -0.0229112
  -0.0254433  -0.0095767  -0.0226231   0.0526369  -0.0247025  -0.0281900
  -0.0266362  -0.0199724  -0.0426824  -0.0276276  -0.0149911   0.0899771
   0.0224244   0.0684951  -0.0106396  -0.0251306   0.0184593  -0.0098532
  -0.0175583   0.0193416  -0.0230141  -0.0260815  -0.0038753  -0.0254285
  -0.0324632  -0.0189909  -0.0250755   0.1150115  -0.0155839  -0.0387652
  -0.0252597  -0.0037323  -0.0155366  -0.0341526  -0.0209003   0.0853134
   0.0179212   0.0810227  -0.0156391  -0.0140833   0.0268393  -0.0133482
  -0.0389205  -0.0095014  -0.0356275  -0.0132584  -0.0229780  -0.0362543
  -0.0547616  -0.0282489  -0.0501575   0.1440782  -0.0075592  -0.0292958
  -0.0631540  -0.0147686  -0.0867770  -0.0743250  -0.0067704   0.1233970
  -0.0005345   0.1413821  -0.0638716  -0.0531887   0.0699094  -0.0286008
   0.0020352  -0.0047928  -0.0253020  -0.0491091  -0.0116810  -0.0335650
  -0.0511816  -0.0183949  -0.0236969   0.0854472  -0.0186960  -0.0369896
  -0.0347331  -0.0119522  -0.0304879  -0.0410790  -0.0092331   0.0824549
   0.0177237   0.0932632   0.0096109  -0.0023530   0.0264254  -0.0130611
   1.2604847   1.1959912   1.6612110   1.5402716   0.2124407  -0.1931850
  -0.1695907  -0.1664085  -0.3085964  -0.2415453  -0.3054511  -0.2406657
  -0.0062568   0.0033974  -0.0036763  -0.0058010   0.0028935   0.0192722
  -0.0094934   0.0094678   0.0074945   0.0168633   0.0165851   0.0199551
   0.0023328   0.0131670  -0.0023927   0.0141751  -0.0061931   0.0266674
  -0.0085453   0.0163968  -0.0019186   0.0022971   0.0016498  -0.0010033
   0.0023186  -0.0096438   0.0032047   0.0041458  -0.0025520  -0.0045739
  -0.0042385  -0.0023833  -0.0001426  -0.0082200  -0.0034191  -0.0029912
  -0.0010571   0.0002917  -0.0004064  -0.0007625   0.0018635  -0.0429718
   0.0026849  -0.0457342  -0.0317043  -0.0507886  -0.0511752  -0.0565279
  -0.0031543  -0.0458564  -0.0002902  -0.0392901  -0.0020853  -0.0570217
  -0.0033401  -0.0589477  -0.0010836  -0.0022149  -0.0049856   0.0021733
  -0.0575819  -0.0023701  -0.0493412  -0.0025421  -0.0024008  -0.0432416
  -0.0024347  -0.0515490   0.0066772  -0.0044761   0.0032485  -0.0003166
  -0.0507236  -0.0027059  -0.0518544  -0.0017221  -0.0300593   0.0007848
  -0.0410926  -0.0035714  -0.0498938  -0.0543571  -0.0505200  -0.0503131
  -0.0560891   0.0026073  -0.0486453   0.0032795  -0.0072670   0.0226675
  -0.0006661   0.0245415  -0.0066508  -0.0011143   0.0006043  -0.0018980
   0.0231742   0.0102015   0.0264020  -0.0080383   0.0187969  -0.0028147
   0.0225315   0.0060970   0.0285181   0.0335414   0.0319024   0.0261180
   0.0161820  -0.0088103   0.0276681  -0.0096341  -0.0056215  -0.0031387
   0.0039176  -0.0016723   0.0040486   0.0001734   0.0034464  -0.0049302
   0.0073875   0.0034887   0.0041987   0.0067480   0.0051410  -0.0074566
   0.0056913   0.0009362   0.0004371   0.0021077   0.0040743   0.0045207
  -0.0013578   0.0015755   0.0029623   0.0009058  -0.0017932   0.0004091
  -0.0014072   0.0067876   0.0243385  -0.0011721   0.0164695   0.0095941
   0.0031083  -0.1196335   0.0022667  -0.1263167  -0.1272980  -0.1099480
  -0.0988249  -0.1135365  -0.0049396  -0.0895069  -0.0008326  -0.0877661
  -0.0045117  -0.1459231  -0.0053474  -0.1262647  -0.0030956   0.0062145
  -0.0072552   0.0039615
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      866.69 TCPU      852.42
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      876.21 TCPU      861.85
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      878.50 TCPU      864.13
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980355489   1455.9980041879
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      883.27 TCPU      868.87
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  35 ETOT(AU) -4.791870262735E+04 DETOT -6.96E-04 tst  1.06E-03 PX  6.81E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      884.42 TCPU      870.01
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      889.56 TCPU      875.07
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2060982E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6105263E-01 AU
 DIRECT ENERGY BAND GAP:  -1.4954 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1873813E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2428797E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0043 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      889.57 TCPU      875.07
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      889.72 TCPU      875.22
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      890.65 TCPU      876.15
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      890.65 TCPU      876.15
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8645697   5.9200232   5.8669617   5.9272765   5.9945657   5.9696420
   6.0026739   5.9740444   5.9733216   5.9773774   5.9801241   5.9796375
   6.0005872   5.9716797   6.0063252   5.9674770   6.0047194   5.9740182
   5.9959927   5.9787446   5.9949908   5.9995740   6.0025626   5.9903422
   5.9749147   5.9969047   5.9673473   6.0022987   0.9155628   0.8621653
   0.9028140   0.8877690   0.8642405   0.8570786   0.8581597   0.8651468
   0.9003987   0.8870098   0.8976805   0.8748205   0.8797095   0.8650164
   0.8867162   0.8606532   0.8981147   0.9068784   0.9057691   0.8946146
   0.8827907   0.8989595   0.8714887   0.9170501   0.9127236   0.8616884
   0.8908267   0.8639667   0.8755315   0.8961504   0.8966811   0.8958818
   0.8451460   0.8651544   0.8506000   0.8797336   0.8659186   0.8925915
   0.8781329   0.8996179   0.8527768   0.8475600   0.8409067   0.8471115
   0.8831546   0.9112716   0.8534575   0.8934644   0.8582385   0.8392914
   0.8532661   0.8348296   0.8613886   0.8693738   0.8872709   0.8838382
   0.8935249   0.8728502   0.8782330   0.8735423   0.9010614   0.8685222
   0.9082993   0.8654402   0.8939625   0.8868862   0.8980687   0.8958325
   0.8364955   0.8557369   0.8362037   0.8572523  24.8919879  24.8168772
  24.8777388  24.8886784  24.9347797  24.9403535  24.8852865  24.9250680
  24.9430817  24.7135071  24.9306427  24.9355379  24.9221777  24.9575552
  24.8878917  24.8729118  24.9485623  24.7044537  24.8844678  24.7108006
  24.8949577  24.8813396  24.8649771  24.8847852   7.1884274   7.1292517
   7.1892509   7.1095613   7.1122909   7.1061383   7.1098466   7.0961024
   7.1881621   7.1195298   7.1832468   7.1317114   7.1750176   7.1093388
   7.1745518   7.1096818   7.1879674   7.1783509   7.1812979   7.1921147
   7.1160909   7.1949443   7.1247359   7.1835146   8.6656510   8.7013158
   8.6205334   8.6094504   8.6538310   8.6420966   8.6613522   8.6658373
   8.3896002   8.4314472   8.4048166   8.3973911   8.4162271   8.4563540
   8.4568036   8.4621921   8.4528150   8.4596901   8.4241516   8.4465256
   8.4595554   8.4304611   8.4429546   8.4421658   8.4246794   8.4590368
   8.4622978   8.4636411   8.3789247   8.4052188   8.4007520   8.3870803
   8.4034318   8.4495376   8.4199765   8.4146761   8.4461514   8.4717326
   8.4476720   8.4733541   8.4728419   8.4840477   8.4403578   8.4691375
   8.4733309   8.4407576   8.4519017   8.4405936   8.4412231   8.4921832
   8.4996666   8.4835537   8.4059431   8.4152219   8.4176581   8.4116480
   8.4652590   8.5031858   8.4794821   8.4766102   8.4882731   8.5204630
   8.5041255   8.5199712   8.5272125   8.5272557   8.4888898   8.5333778
   8.5128880   8.4809572   8.4793739   8.4850364   8.4961569   8.5314654
   8.5402406   8.5271892   8.4510253   8.4618031   8.4864836   8.4693253
   8.4326410   8.4776552   8.4581763   8.4423723   8.4721120   8.4960073
   8.4698059   8.4991707   8.5002534   8.5036553   8.4647548   8.4917343
   8.5006920   8.4718918   8.4898923   8.4699440   8.4638663   8.5091846
   8.5033308   8.5026641   8.4399145   8.4543126   8.4657493   8.4476754
   8.3787888   8.3741387   8.1101823   8.1936994   9.4472867   9.4478453
   9.4674714   9.4785748   9.4401850   9.4100005   9.3920503   9.4047999
   5.4429363   5.4732784   5.4601454   5.4632097   6.2468624   6.2430130
   6.2457206   6.2464064   6.2412518   6.2415313   6.2424692   6.2437353
   6.2340618   6.2457527   6.2399214   6.2385765   6.2378398   6.2457239
   6.2424588   6.2491396   6.2419659   6.2456497   6.2380308   6.2399892
   5.4507943   5.4527817   5.4673854   5.4708465   5.4437932   5.4707579
   5.4271461   5.4452255   5.4604142   5.4501252   5.4615960   5.4347403
   5.4545057   5.4708384   5.4574765   5.4627802   5.9004675   5.8572892
   5.8968517   5.8677383   5.8485106   5.8528230   5.8493161   5.8612583
   5.8940951   5.8680005   5.8948119   5.8594527   5.8764323   5.8516485
   5.8805194   5.8513172   5.8898278   5.8953193   5.9002609   5.8831272
   5.8576846   5.8915862   5.8563115   5.8966773   5.9339516   5.8939579
   5.9176451   5.8879181   5.9031002   5.9267633   5.9124780   5.9291294
   5.8803662   5.9065148   5.8860226   5.9168435   5.8921338   5.9288998
   5.9000544   5.9331184   5.8923213   5.8906040   5.8900503   5.8850129
   5.9112194   5.9355734   5.8881815   5.9197690   6.2613544   6.2511049
   6.2517454   6.2576129   6.2441718   6.2419191   6.2518373   6.2459981
   6.2483375   6.2485787   6.2498400   6.2497161   6.2417354   6.2511809
   6.2498518   6.2503792   6.2544144   6.2515311   6.2435747   6.2539300
   6.2585466   6.2497362   6.2589477   6.2567964   5.4586313   5.4628898
   5.4747342   5.4567616   5.4624860   5.4528627   5.4503237   5.4683141
   5.4566215   5.4255614   5.4798708   5.4386829   5.4600304   5.4594689
   5.4632103   5.4470942   5.4654979   5.4425042   5.4641487   5.4309829
   5.4645403   5.4635536   5.4729285   5.4489768   5.4730207   5.4625821
   5.4368598   5.4694270   6.2602322   6.2436401   6.2522541   6.2514078
   5.9275066   5.8771275   5.9230662   5.8660366   5.8695680   5.8775572
   5.8962104   5.8986287   5.9306037   5.8726560   5.9344197   5.8850514
   5.9212482   5.8713720   5.9310272   5.8820804   5.9380825   5.9242013
   5.9319411   5.9165555
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1176767  -0.0063069  -0.1448151  -0.0052228  -0.0019383  -0.0601844
  -0.0020919  -0.0737185  -0.0921010  -0.0614241  -0.0324782  -0.0541731
   0.0034020  -0.0547270  -0.0010736  -0.0470152  -0.0002838  -0.0851903
   0.0025086  -0.0626863  -0.0010322   0.0040240   0.0031302  -0.0001702
  -0.0482930   0.0022240  -0.0967843   0.0031952  -0.0005385   0.0000528
  -0.0003676   0.0000803   0.0007916   0.0009372   0.0012144   0.0012174
   0.0002839   0.0010877   0.0002349   0.0018828   0.0000617   0.0013050
   0.0001742   0.0016668  -0.0001282   0.0005108   0.0004786   0.0002493
   0.0007555   0.0000180   0.0007756  -0.0002074   0.0000776   0.0003099
   0.0000372   0.0007618  -0.0003182   0.0001506  -0.0005654   0.0000593
   0.0012885   0.0002437   0.0013704   0.0001156   0.0000711   0.0000960
   0.0000655  -0.0001883   0.0002737   0.0016398   0.0011268   0.0013933
   0.0009421  -0.0003172   0.0008552  -0.0002455   0.0001956   0.0062582
   0.0003468   0.0060854   0.0065030   0.0054705   0.0049958   0.0057089
   0.0004673   0.0043621   0.0005981   0.0046072   0.0001960   0.0072109
   0.0002728   0.0065861   0.0003741  -0.0002642   0.0003545  -0.0002229
   0.0059828   0.0007761   0.0067906   0.0005881   1.4031612   3.2733097
   1.3297651   1.2795556   0.7917367   1.7394411   1.3823392   1.7296466
   1.8299114   4.2052002   0.8935146   1.8108857   1.6019698   0.8129347
   1.4956982   1.3655719   0.8465521   4.2143764   3.7497773   4.2095218
   1.3448813   1.2854378  -1.3661135   1.3405551  -0.0028212  -0.2395571
  -0.0016561  -0.2345030  -0.2095955  -0.2690276  -0.2568024  -0.2815380
  -0.0048065  -0.2363919   0.0040094  -0.2433239  -0.0087540  -0.2272948
  -0.0135171  -0.2431651   0.0000043   0.0003590  -0.0074049   0.0026803
  -0.2592032   0.0009795  -0.2151458  -0.0010728   0.1648026  -0.1155806
  -0.4001388  -0.4451852  -0.2825979   0.2511139   0.0807359   0.1821124
  -0.0173648   0.0040547  -0.0096374  -0.0201809  -0.0240684  -0.0229337
  -0.0252888  -0.0095556  -0.0226295   0.0526800  -0.0246663  -0.0282190
  -0.0266523  -0.0198976  -0.0428751  -0.0274928  -0.0150023   0.0897889
   0.0223507   0.0684683  -0.0106918  -0.0251535   0.0183603  -0.0099545
  -0.0176165   0.0191937  -0.0229869  -0.0260864  -0.0037708  -0.0253932
  -0.0323756  -0.0190360  -0.0249147   0.1150408  -0.0153902  -0.0390135
  -0.0252362  -0.0037583  -0.0156180  -0.0342929  -0.0208924   0.0854277
   0.0178934   0.0809984  -0.0155996  -0.0140868   0.0267243  -0.0133176
  -0.0387971  -0.0094885  -0.0355679  -0.0132526  -0.0230476  -0.0362005
  -0.0544331  -0.0284044  -0.0500341   0.1440589  -0.0072646  -0.0293129
  -0.0631946  -0.0148567  -0.0872899  -0.0743656  -0.0066498   0.1235727
  -0.0008507   0.1416365  -0.0640671  -0.0533211   0.0697860  -0.0285315
   0.0019802  -0.0048217  -0.0251745  -0.0494605  -0.0116291  -0.0335438
  -0.0516705  -0.0184053  -0.0236801   0.0854168  -0.0185528  -0.0371898
  -0.0346735  -0.0119081  -0.0302598  -0.0410456  -0.0092330   0.0823949
   0.0177516   0.0933134   0.0096021  -0.0022982   0.0263447  -0.0130292
   1.2606699   1.1965985   1.6614184   1.5403946   0.2119464  -0.1945463
  -0.1695754  -0.1652352  -0.3079314  -0.2416243  -0.3056557  -0.2421095
  -0.0063443   0.0034392  -0.0036879  -0.0058264   0.0029119   0.0194894
  -0.0094449   0.0096936   0.0077646   0.0168833   0.0168908   0.0200055
   0.0022030   0.0134340  -0.0024833   0.0144110  -0.0063946   0.0269060
  -0.0087665   0.0167512  -0.0020193   0.0021790   0.0015011  -0.0010267
   0.0022180  -0.0096499   0.0031379   0.0042449  -0.0026100  -0.0045668
  -0.0042170  -0.0023704  -0.0001344  -0.0082786  -0.0034305  -0.0030091
  -0.0011077   0.0002809  -0.0004154  -0.0007774   0.0018349  -0.0430784
   0.0026478  -0.0458869  -0.0317746  -0.0507531  -0.0513455  -0.0566113
  -0.0030148  -0.0458459  -0.0002598  -0.0393640  -0.0020108  -0.0571816
  -0.0032249  -0.0592501  -0.0011044  -0.0022410  -0.0049131   0.0021900
  -0.0578750  -0.0022165  -0.0494811  -0.0023665  -0.0022273  -0.0433890
  -0.0022190  -0.0518323   0.0066579  -0.0043832   0.0032539  -0.0002866
  -0.0509666  -0.0025676  -0.0520241  -0.0015909  -0.0300574   0.0008157
  -0.0411756  -0.0034297  -0.0499619  -0.0544258  -0.0505408  -0.0503028
  -0.0563624   0.0025723  -0.0488420   0.0032686  -0.0075755   0.0229118
  -0.0009305   0.0248199  -0.0066613  -0.0012439   0.0005915  -0.0020514
   0.0235619   0.0099869   0.0267234  -0.0083122   0.0190532  -0.0029283
   0.0227700   0.0059464   0.0285608   0.0338146   0.0319265   0.0264101
   0.0164816  -0.0087689   0.0279292  -0.0096146  -0.0056314  -0.0031540
   0.0038748  -0.0016985   0.0040107   0.0001634   0.0033479  -0.0049420
   0.0073986   0.0034557   0.0042229   0.0067350   0.0051907  -0.0074896
   0.0057779   0.0008722   0.0004629   0.0021776   0.0041040   0.0045243
  -0.0012869   0.0015739   0.0029921   0.0008650  -0.0018308   0.0004092
  -0.0014091   0.0068190   0.0247043  -0.0014496   0.0166723   0.0093997
   0.0030774  -0.1199698   0.0022080  -0.1266633  -0.1272766  -0.1102020
  -0.0985808  -0.1134820  -0.0047205  -0.0897644  -0.0006865  -0.0875939
  -0.0042631  -0.1460695  -0.0050733  -0.1263904  -0.0030216   0.0062303
  -0.0071380   0.0039770
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      890.72 TCPU      876.20
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      900.20 TCPU      885.60
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      902.49 TCPU      887.87
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980354719   1455.9980041723
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      907.27 TCPU      892.62
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  36 ETOT(AU) -4.791870332031E+04 DETOT -6.93E-04 tst  1.14E-03 PX  6.73E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      908.42 TCPU      893.76
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      913.55 TCPU      898.82
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2063404E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6057463E-01 AU
 DIRECT ENERGY BAND GAP:  -1.4758 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1876753E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2369886E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9803 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      913.56 TCPU      898.82
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      913.70 TCPU      898.96
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      914.64 TCPU      899.88
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      914.64 TCPU      899.88
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8646387   5.9200196   5.8669562   5.9272693   5.9945609   5.9696557
   6.0026682   5.9740656   5.9734040   5.9773416   5.9801831   5.9796452
   6.0005713   5.9718775   6.0062907   5.9677065   6.0046391   5.9740055
   5.9959376   5.9787278   5.9949265   5.9995818   6.0024983   5.9903647
   5.9749452   5.9969169   5.9673296   6.0022994   0.9155159   0.8622089
   0.9028133   0.8877345   0.8643130   0.8570705   0.8582543   0.8651735
   0.9004006   0.8871061   0.8976572   0.8750086   0.8796260   0.8650085
   0.8866414   0.8606500   0.8980747   0.9068839   0.9057282   0.8946430
   0.8827881   0.8989617   0.8714866   0.9170195   0.9126711   0.8616622
   0.8908305   0.8640132   0.8755716   0.8961041   0.8966845   0.8958526
   0.8451358   0.8650937   0.8506054   0.8796572   0.8661011   0.8925832
   0.8782643   0.8995865   0.8527784   0.8476702   0.8409217   0.8471794
   0.8831243   0.9112087   0.8534982   0.8934863   0.8582372   0.8392994
   0.8532756   0.8348703   0.8614934   0.8693684   0.8873344   0.8838107
   0.8935364   0.8729961   0.8782672   0.8737285   0.9010021   0.8685465
   0.9082447   0.8654685   0.8939046   0.8868709   0.8980124   0.8958136
   0.8365429   0.8557295   0.8361817   0.8572414  24.8919723  24.8168711
  24.8776319  24.8886390  24.9346695  24.9402262  24.8852250  24.9249505
  24.9429546  24.7134955  24.9305841  24.9354273  24.9221152  24.9574255
  24.8879016  24.8728630  24.9484522  24.7045520  24.8843484  24.7108193
  24.8948458  24.8813055  24.8650362  24.8846865   7.1884138   7.1292703
   7.1892010   7.1096384   7.1124112   7.1061867   7.1100063   7.0961149
   7.1881329   7.1201619   7.1832438   7.1322540   7.1747376   7.1092326
   7.1742508   7.1095920   7.1877403   7.1783822   7.1810525   7.1921016
   7.1161282   7.1949205   7.1247742   7.1835263   8.6656903   8.7008027
   8.6204706   8.6092184   8.6537321   8.6422013   8.6617993   8.6659015
   8.3896013   8.4313298   8.4048219   8.3974626   8.4162494   8.4563577
   8.4567984   8.4621059   8.4528355   8.4597765   8.4241613   8.4465795
   8.4595846   8.4305094   8.4429445   8.4422054   8.4246732   8.4591019
   8.4622443   8.4636445   8.3790890   8.4051953   8.4007568   8.3870939
   8.4034541   8.4494548   8.4199673   8.4147382   8.4461817   8.4717430
   8.4477334   8.4732629   8.4728871   8.4840643   8.4403783   8.4690274
   8.4733653   8.4407910   8.4519865   8.4406063   8.4412523   8.4921728
   8.4996314   8.4835836   8.4060349   8.4152401   8.4176624   8.4116417
   8.4653058   8.5031160   8.4794785   8.4766434   8.4882582   8.5205064
   8.5040988   8.5198772   8.5272284   8.5272593   8.4889392   8.5332923
   8.5129288   8.4809848   8.4793670   8.4850566   8.4962090   8.5315843
   8.5401421   8.5271524   8.4511492   8.4618283   8.4864371   8.4693811
   8.4327059   8.4776068   8.4581893   8.4423284   8.4721244   8.4960534
   8.4697798   8.4991370   8.5002706   8.5036946   8.4647704   8.4916835
   8.5006905   8.4719276   8.4899225   8.4699582   8.4638726   8.5092055
   8.5033401   8.5026385   8.4400212   8.4543180   8.4657052   8.4477012
   8.3783009   8.3736529   8.1100792   8.1936221   9.4474196   9.4472382
   9.4674375   9.4786160   9.4401909   9.4100259   9.3920762   9.4047361
   5.4429572   5.4732418   5.4601588   5.4631616   6.2468842   6.2430430
   6.2457328   6.2464396   6.2412932   6.2415332   6.2424744   6.2437675
   6.2340582   6.2457060   6.2399327   6.2385931   6.2378481   6.2457348
   6.2424886   6.2491238   6.2419784   6.2456553   6.2380210   6.2399864
   5.4507998   5.4527578   5.4673767   5.4707358   5.4438869   5.4707375
   5.4272422   5.4451812   5.4603970   5.4501415   5.4615449   5.4348037
   5.4544676   5.4708211   5.4574849   5.4627634   5.9004198   5.8573154
   5.8968326   5.8677107   5.8486186   5.8527968   5.8494389   5.8612101
   5.8940703   5.8682113   5.8947594   5.8596904   5.8763427   5.8516642
   5.8804815   5.8513193   5.8897534   5.8953488   5.9001879   5.8831746
   5.8577103   5.8915965   5.8563199   5.8966715   5.9339120   5.8939267
   5.9176673   5.8879787   5.9031908   5.9267071   5.9125069   5.9290754
   5.8803963   5.9064846   5.8860645   5.9167959   5.8923228   5.9288711
   5.9002150   5.9330592   5.8922971   5.8907561   5.8900007   5.8851446
   5.9111502   5.9355225   5.8881896   5.9197776   6.2613525   6.2511111
   6.2517518   6.2576075   6.2441941   6.2419215   6.2518113   6.2460113
   6.2483369   6.2485908   6.2498522   6.2497702   6.2417320   6.2511790
   6.2498124   6.2503889   6.2544154   6.2515170   6.2435906   6.2539150
   6.2585463   6.2497640   6.2589408   6.2568077   5.4585922   5.4628669
   5.4747363   5.4567235   5.4625173   5.4528465   5.4503771   5.4682338
   5.4566285   5.4256548   5.4798193   5.4387652   5.4600069   5.4594715
   5.4631604   5.4470963   5.4654454   5.4424328   5.4640735   5.4309982
   5.4644808   5.4635054   5.4729237   5.4489908   5.4730279   5.4625625
   5.4368580   5.4693227   6.2601488   6.2436638   6.2522243   6.2514152
   5.9274604   5.8771070   5.9230697   5.8660939   5.8698316   5.8775329
   5.8963307   5.8985220   5.9305825   5.8730406   5.9343972   5.8854642
   5.9211448   5.8714241   5.9309011   5.8820903   5.9379296   5.9242133
   5.9317991   5.9165696
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1179167  -0.0059549  -0.1455349  -0.0048437  -0.0019359  -0.0600174
  -0.0020804  -0.0735441  -0.0915945  -0.0615610  -0.0318074  -0.0540589
   0.0032539  -0.0544043  -0.0011005  -0.0462960  -0.0004910  -0.0848475
   0.0022666  -0.0622588  -0.0011587   0.0039767   0.0028933  -0.0001928
  -0.0479516   0.0020784  -0.0969879   0.0030181  -0.0005346   0.0000618
  -0.0003671   0.0000941   0.0008174   0.0009355   0.0012325   0.0012214
   0.0002694   0.0011170   0.0002305   0.0019303   0.0000370   0.0013121
   0.0001453   0.0016839  -0.0001487   0.0005162   0.0004577   0.0002464
   0.0007761   0.0000021   0.0007841  -0.0002288   0.0000626   0.0003231
   0.0000199   0.0007819  -0.0003212   0.0001324  -0.0005670   0.0000469
   0.0013008   0.0002182   0.0013785   0.0000944   0.0001045   0.0000900
   0.0000989  -0.0002027   0.0002782   0.0016504   0.0011313   0.0014001
   0.0009631  -0.0003157   0.0008691  -0.0002452   0.0001983   0.0062828
   0.0003494   0.0061107   0.0065205   0.0054848   0.0049909   0.0057056
   0.0004534   0.0043903   0.0005843   0.0046117   0.0001775   0.0072283
   0.0002539   0.0065998   0.0003650  -0.0002690   0.0003430  -0.0002244
   0.0060007   0.0007499   0.0068366   0.0005597   1.4033407   3.2726817
   1.3279102   1.2802249   0.7908810   1.7395264   1.3825965   1.7293767
   1.8299010   4.2052091   0.8914430   1.8102362   1.6023135   0.8134477
   1.4943810   1.3651647   0.8464581   4.2141355   3.7495141   4.2094046
   1.3463604   1.2854355  -1.3653159   1.3405763  -0.0029094  -0.2393396
  -0.0017461  -0.2342035  -0.2093234  -0.2688018  -0.2567061  -0.2815121
  -0.0047192  -0.2343323   0.0038597  -0.2417542  -0.0095000  -0.2277251
  -0.0143254  -0.2437042  -0.0005663   0.0003434  -0.0078035   0.0026966
  -0.2591434   0.0009302  -0.2146398  -0.0010753   0.1649201  -0.1168002
  -0.4002758  -0.4457853  -0.2829658   0.2503790   0.0850327   0.1825062
  -0.0173751   0.0038343  -0.0095357  -0.0201360  -0.0241537  -0.0229569
  -0.0251439  -0.0095364  -0.0226368   0.0527317  -0.0246365  -0.0282449
  -0.0266643  -0.0198261  -0.0430500  -0.0273648  -0.0150125   0.0895954
   0.0222711   0.0684417  -0.0107434  -0.0251747   0.0182650  -0.0100525
  -0.0176727   0.0190499  -0.0229592  -0.0260942  -0.0036679  -0.0253592
  -0.0322883  -0.0190798  -0.0247633   0.1150566  -0.0152081  -0.0392561
  -0.0252173  -0.0037838  -0.0156953  -0.0344250  -0.0208855   0.0855341
   0.0178628   0.0809820  -0.0155621  -0.0140916   0.0266124  -0.0132877
  -0.0386881  -0.0094873  -0.0355112  -0.0132501  -0.0231160  -0.0361514
  -0.0541313  -0.0285702  -0.0499200   0.1440353  -0.0069836  -0.0293345
  -0.0632276  -0.0149405  -0.0877721  -0.0744053  -0.0065339   0.1237237
  -0.0011718   0.1418727  -0.0642414  -0.0534459   0.0696636  -0.0284650
   0.0019288  -0.0048541  -0.0250550  -0.0498014  -0.0115831  -0.0335210
  -0.0521404  -0.0184191  -0.0236628   0.0853886  -0.0184217  -0.0373856
  -0.0346176  -0.0118695  -0.0300293  -0.0410114  -0.0092302   0.0823403
   0.0177709   0.0933583   0.0095886  -0.0022461   0.0262635  -0.0130020
   1.2608732   1.1972163   1.6616142   1.5405175   0.2114589  -0.1959114
  -0.1695640  -0.1640903  -0.3073239  -0.2416969  -0.3058477  -0.2435126
  -0.0064236   0.0034802  -0.0036993  -0.0058484   0.0029287   0.0196929
  -0.0093987   0.0099086   0.0080158   0.0169030   0.0171701   0.0200531
   0.0020784   0.0136867  -0.0025683   0.0146299  -0.0065836   0.0271281
  -0.0089717   0.0170844  -0.0021114   0.0020615   0.0013580  -0.0010489
   0.0021232  -0.0096542   0.0030755   0.0043415  -0.0026636  -0.0045605
  -0.0041934  -0.0023571  -0.0001259  -0.0083309  -0.0034406  -0.0030260
  -0.0011573   0.0002710  -0.0004231  -0.0007919   0.0018066  -0.0431796
   0.0026112  -0.0460352  -0.0318400  -0.0507202  -0.0514950  -0.0566905
  -0.0028804  -0.0458178  -0.0002315  -0.0394198  -0.0019466  -0.0573333
  -0.0031193  -0.0595363  -0.0011358  -0.0022623  -0.0048502   0.0022052
  -0.0581529  -0.0020678  -0.0496175  -0.0021970  -0.0020604  -0.0435340
  -0.0020111  -0.0521045   0.0066341  -0.0043007   0.0032579  -0.0002623
  -0.0511959  -0.0024395  -0.0521823  -0.0014659  -0.0300418   0.0008448
  -0.0412326  -0.0032930  -0.0500299  -0.0544713  -0.0505596  -0.0502776
  -0.0566212   0.0025383  -0.0490301   0.0032578  -0.0078680   0.0231456
  -0.0011809   0.0250822  -0.0066687  -0.0013660   0.0005799  -0.0021962
   0.0239249   0.0097842   0.0270218  -0.0085723   0.0192924  -0.0030344
   0.0229881   0.0058020   0.0286033   0.0340597   0.0319474   0.0266781
   0.0167669  -0.0087295   0.0281766  -0.0095961  -0.0056403  -0.0031683
   0.0038341  -0.0017233   0.0039754   0.0001547   0.0032554  -0.0049529
   0.0074102   0.0034243   0.0042470   0.0067252   0.0052378  -0.0075212
   0.0058596   0.0008110   0.0004874   0.0022504   0.0041326   0.0045285
  -0.0012181   0.0015738   0.0030205   0.0008269  -0.0018668   0.0004093
  -0.0014112   0.0068492   0.0250509  -0.0017147   0.0168662   0.0092146
   0.0030477  -0.1202880   0.0021508  -0.1269869  -0.1272053  -0.1104497
  -0.0983136  -0.1134284  -0.0045105  -0.0899703  -0.0005524  -0.0873842
  -0.0040364  -0.1461889  -0.0048193  -0.1264922  -0.0029689   0.0062391
  -0.0070410   0.0039899
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      914.69 TCPU      899.93
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      924.18 TCPU      909.33
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      926.47 TCPU      911.60
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980353944   1455.9980041570
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      931.25 TCPU      916.35
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  37 ETOT(AU) -4.791870401177E+04 DETOT -6.91E-04 tst  1.21E-03 PX  6.69E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      932.38 TCPU      917.48
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      937.52 TCPU      922.54
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2065927E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.6008740E-01 AU
 DIRECT ENERGY BAND GAP:  -1.4557 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1879634E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2312805E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9569 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      937.52 TCPU      922.54
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      937.67 TCPU      922.69
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      938.60 TCPU      923.61
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      938.60 TCPU      923.61
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8647058   5.9200186   5.8669510   5.9272638   5.9945562   5.9696695
   6.0026616   5.9740877   5.9734906   5.9773063   5.9802419   5.9796521
   6.0005544   5.9720828   6.0062547   5.9679407   6.0045538   5.9739940
   5.9958810   5.9787111   5.9948576   5.9995907   6.0024266   5.9903878
   5.9749744   5.9969286   5.9673140   6.0022994   0.9154680   0.8622522
   0.9028126   0.8876994   0.8643880   0.8570628   0.8583484   0.8652001
   0.9004030   0.8872077   0.8976339   0.8751991   0.8795401   0.8650005
   0.8865657   0.8606459   0.8980297   0.9068889   0.9056824   0.8946723
   0.8827832   0.8989659   0.8714858   0.9169894   0.9126187   0.8616358
   0.8908362   0.8640585   0.8756129   0.8960533   0.8966881   0.8958186
   0.8451246   0.8650312   0.8506111   0.8795790   0.8662886   0.8925753
   0.8783993   0.8995551   0.8527810   0.8477806   0.8409364   0.8472490
   0.8830926   0.9111452   0.8535382   0.8935077   0.8582355   0.8393082
   0.8532853   0.8349116   0.8615995   0.8693635   0.8873965   0.8837828
   0.8935486   0.8731471   0.8783010   0.8739168   0.9009416   0.8685706
   0.9081874   0.8654948   0.8938436   0.8868566   0.8979524   0.8957946
   0.8365886   0.8557228   0.8361612   0.8572309  24.8919556  24.8168654
  24.8775267  24.8886022  24.9345610  24.9400995  24.8851635  24.9248360
  24.9428314  24.7134829  24.9305294  24.9353220  24.9220517  24.9572955
  24.8879227  24.8728158  24.9483414  24.7046488  24.8842283  24.7108362
  24.8947324  24.8812713  24.8650951  24.8845888   7.1883978   7.1292878
   7.1891499   7.1097153   7.1125363   7.1062343   7.1101729   7.0961276
   7.1881022   7.1208087   7.1832399   7.1328113   7.1744462   7.1091282
   7.1739364   7.1095046   7.1874885   7.1784138   7.1807843   7.1920896
   7.1161665   7.1948959   7.1248110   7.1835385   8.6657291   8.7002877
   8.6204119   8.6089965   8.6536341   8.6423041   8.6622441   8.6659635
   8.3896030   8.4312157   8.4048266   8.3975339   8.4162726   8.4563615
   8.4567910   8.4620191   8.4528554   8.4598626   8.4241694   8.4466362
   8.4596143   8.4305576   8.4429403   8.4422438   8.4246671   8.4591688
   8.4621862   8.4636468   8.3792511   8.4051718   8.4007608   8.3871084
   8.4034782   8.4493749   8.4199585   8.4147994   8.4462112   8.4717513
   8.4477929   8.4731715   8.4729317   8.4840832   8.4403963   8.4689201
   8.4733998   8.4408246   8.4520695   8.4406202   8.4412813   8.4921631
   8.4995944   8.4836115   8.4061277   8.4152580   8.4176661   8.4116356
   8.4653508   8.5030467   8.4794746   8.4766761   8.4882430   8.5205479
   8.5040666   8.5197827   8.5272424   8.5272636   8.4889861   8.5332066
   8.5129710   8.4810156   8.4793679   8.4850768   8.4962605   8.5317031
   8.5400409   8.5271184   8.4512787   8.4618547   8.4863902   8.4694358
   8.4327719   8.4775601   8.4582007   8.4422881   8.4721355   8.4960995
   8.4697585   8.4991038   8.5002878   8.5037331   8.4647839   8.4916338
   8.5006868   8.4719622   8.4899568   8.4699736   8.4638795   8.5092245
   8.5033490   8.5026136   8.4401262   8.4543231   8.4656614   8.4477246
   8.3778098   8.3731746   8.1099820   8.1935422   9.4475507   9.4466428
   9.4674017   9.4786570   9.4401753   9.4100522   9.3921060   9.4046830
   5.4429760   5.4732064   5.4601718   5.4631158   6.2469060   6.2430738
   6.2457455   6.2464742   6.2413354   6.2415352   6.2424807   6.2437997
   6.2340547   6.2456615   6.2399434   6.2386115   6.2378565   6.2457461
   6.2425168   6.2491087   6.2419907   6.2456582   6.2380110   6.2399842
   5.4508046   5.4527340   5.4673669   5.4706272   5.4439818   5.4707186
   5.4273407   5.4451380   5.4603802   5.4501581   5.4614920   5.4348664
   5.4544310   5.4708034   5.4574925   5.4627472   5.9003703   5.8573409
   5.8968131   5.8676816   5.8487275   5.8527704   5.8495615   5.8611612
   5.8940449   5.8684271   5.8947056   5.8599326   5.8762511   5.8516800
   5.8804413   5.8513207   5.8896724   5.8953790   5.9001085   5.8832235
   5.8577348   5.8916089   5.8563289   5.8966665   5.9338728   5.8938953
   5.9176916   5.8880392   5.9032830   5.9266456   5.9125366   5.9290169
   5.8804259   5.9064529   5.8861054   5.9167474   5.8925181   5.9288423
   5.9003815   5.9329991   5.8922730   5.8909074   5.8899506   5.8852775
   5.9110795   5.9354706   5.8881982   5.9197860   6.2613482   6.2511177
   6.2517568   6.2576027   6.2442168   6.2419236   6.2517855   6.2460236
   6.2483369   6.2486027   6.2498648   6.2498226   6.2417304   6.2511764
   6.2497734   6.2503973   6.2544166   6.2515033   6.2436067   6.2539015
   6.2585454   6.2497923   6.2589352   6.2568190   5.4585529   5.4628435
   5.4747381   5.4566850   5.4625483   5.4528298   5.4504278   5.4681537
   5.4566358   5.4257485   5.4797684   5.4388485   5.4599834   5.4594744
   5.4631133   5.4470970   5.4653917   5.4423673   5.4639958   5.4310136
   5.4644243   5.4634565   5.4729209   5.4490036   5.4730357   5.4625402
   5.4368559   5.4692171   6.2600666   6.2436863   6.2521953   6.2514205
   5.9274134   5.8770851   5.9230732   5.8661514   5.8700980   5.8775092
   5.8964493   5.8984132   5.9305622   5.8734365   5.9343759   5.8858858
   5.9210395   5.8714774   5.9307713   5.8820982   5.9377674   5.9242264
   5.9316454   5.9165837
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1181441  -0.0056232  -0.1462279  -0.0044847  -0.0019346  -0.0598619
  -0.0020703  -0.0733704  -0.0910764  -0.0616911  -0.0311671  -0.0539513
   0.0031105  -0.0540598  -0.0011274  -0.0455800  -0.0006999  -0.0845138
   0.0020276  -0.0618497  -0.0012913   0.0039267   0.0026490  -0.0002153
  -0.0476305   0.0019366  -0.0971803   0.0028459  -0.0005310   0.0000705
  -0.0003668   0.0001075   0.0008431   0.0009340   0.0012494   0.0012251
   0.0002558   0.0011461   0.0002268   0.0019767   0.0000136   0.0013186
   0.0001182   0.0016999  -0.0001689   0.0005213   0.0004367   0.0002438
   0.0007958  -0.0000125   0.0007923  -0.0002485   0.0000486   0.0003361
   0.0000037   0.0008013  -0.0003238   0.0001144  -0.0005685   0.0000344
   0.0013124   0.0001938   0.0013857   0.0000738   0.0001375   0.0000844
   0.0001312  -0.0002163   0.0002826   0.0016595   0.0011356   0.0014058
   0.0009830  -0.0003143   0.0008825  -0.0002450   0.0002010   0.0063060
   0.0003519   0.0061343   0.0065344   0.0054988   0.0049842   0.0057024
   0.0004401   0.0044156   0.0005715   0.0046138   0.0001605   0.0072435
   0.0002364   0.0066117   0.0003572  -0.0002731   0.0003326  -0.0002258
   0.0060175   0.0007254   0.0068807   0.0005328   1.4035142   3.2721012
   1.3261120   1.2809124   0.7900260   1.7396025   1.3828664   1.7290987
   1.8298837   4.2052221   0.8894436   1.8096018   1.6026447   0.8139601
   1.4931746   1.3647692   0.8463659   4.2139114   3.7492375   4.2092988
   1.3478008   1.2854335  -1.3645272   1.3405950  -0.0030020  -0.2391207
  -0.0018401  -0.2339131  -0.2090521  -0.2685849  -0.2565675  -0.2814795
  -0.0046395  -0.2322489   0.0037100  -0.2401328  -0.0102869  -0.2281511
  -0.0151805  -0.2442282  -0.0011902   0.0003269  -0.0082599   0.0027084
  -0.2590689   0.0008799  -0.2141534  -0.0010801   0.1650406  -0.1181000
  -0.4003940  -0.4463659  -0.2833265   0.2496497   0.0892332   0.1828820
  -0.0173858   0.0036217  -0.0094369  -0.0200920  -0.0242342  -0.0229809
  -0.0250080  -0.0095189  -0.0226450   0.0527917  -0.0246128  -0.0282673
  -0.0266727  -0.0197576  -0.0432079  -0.0272434  -0.0150217   0.0893977
   0.0221854   0.0684153  -0.0107942  -0.0251946   0.0181733  -0.0101473
  -0.0177269   0.0189102  -0.0229313  -0.0261046  -0.0035666  -0.0253262
  -0.0322012  -0.0191224  -0.0246205   0.1150599  -0.0150366  -0.0394927
  -0.0252024  -0.0038088  -0.0157684  -0.0345494  -0.0208797   0.0856332
   0.0178296   0.0809728  -0.0155263  -0.0140978   0.0265033  -0.0132585
  -0.0385926  -0.0094973  -0.0354572  -0.0132507  -0.0231834  -0.0361067
  -0.0538551  -0.0287454  -0.0498147   0.1440079  -0.0067154  -0.0293599
  -0.0632534  -0.0150203  -0.0882242  -0.0744440  -0.0064222   0.1238513
  -0.0014982   0.1420918  -0.0643956  -0.0535633   0.0695422  -0.0284010
   0.0018810  -0.0048897  -0.0249429  -0.0501318  -0.0115426  -0.0334968
  -0.0525917  -0.0184361  -0.0236449   0.0853624  -0.0183022  -0.0375771
  -0.0345653  -0.0118362  -0.0297968  -0.0409763  -0.0092248   0.0822912
   0.0177818   0.0933982   0.0095709  -0.0021964   0.0261819  -0.0129791
   1.2610943   1.1978439   1.6617987   1.5406409   0.2109781  -0.1972766
  -0.1695565  -0.1629730  -0.3067714  -0.2417632  -0.3060274  -0.2448748
  -0.0064955   0.0035203  -0.0037103  -0.0058674   0.0029442   0.0198834
  -0.0093548   0.0101136   0.0082492   0.0169225   0.0174245   0.0200979
   0.0019587   0.0139255  -0.0026482   0.0148325  -0.0067607   0.0273349
  -0.0091617   0.0173977  -0.0021952   0.0019449   0.0012202  -0.0010700
   0.0020340  -0.0096570   0.0030173   0.0044356  -0.0027129  -0.0045549
  -0.0041684  -0.0023434  -0.0001171  -0.0083777  -0.0034496  -0.0030420
  -0.0012061   0.0002617  -0.0004296  -0.0008061   0.0017787  -0.0432755
   0.0025751  -0.0461789  -0.0319003  -0.0506896  -0.0516244  -0.0567655
  -0.0027510  -0.0457718  -0.0002054  -0.0394574  -0.0018927  -0.0574770
  -0.0030233  -0.0598068  -0.0011783  -0.0022793  -0.0047974   0.0022189
  -0.0584159  -0.0019241  -0.0497504  -0.0020333  -0.0018999  -0.0436766
  -0.0018109  -0.0523660   0.0066061  -0.0042289   0.0032605  -0.0002443
  -0.0514118  -0.0023213  -0.0523293  -0.0013469  -0.0300123   0.0008719
  -0.0412637  -0.0031612  -0.0500980  -0.0544947  -0.0505762  -0.0502382
  -0.0568660   0.0025053  -0.0492100   0.0032471  -0.0081451   0.0233695
  -0.0014181   0.0253293  -0.0066731  -0.0014808   0.0005695  -0.0023329
   0.0242646   0.0095926   0.0272987  -0.0088195   0.0195151  -0.0031333
   0.0231867   0.0056635   0.0286454   0.0342784   0.0319655   0.0269233
   0.0170387  -0.0086921   0.0284108  -0.0095785  -0.0056483  -0.0031815
   0.0037954  -0.0017467   0.0039428   0.0001471   0.0031688  -0.0049630
   0.0074225   0.0033944   0.0042710   0.0067187   0.0052824  -0.0075514
   0.0059364   0.0007525   0.0005105   0.0023255   0.0041599   0.0045332
  -0.0011513   0.0015750   0.0030474   0.0007915  -0.0019012   0.0004093
  -0.0014137   0.0068781   0.0253793  -0.0019684   0.0170516   0.0090382
   0.0030190  -0.1205892   0.0020949  -0.1272887  -0.1270866  -0.1106913
  -0.0980249  -0.1133759  -0.0043092  -0.0901250  -0.0004295  -0.0871375
  -0.0038307  -0.1462832  -0.0045847  -0.1265721  -0.0029375   0.0062412
  -0.0069646   0.0040002
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      938.66 TCPU      923.66
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      948.15 TCPU      933.05
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      950.43 TCPU      935.33
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980353166   1455.9980041419
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      955.21 TCPU      940.08
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  38 ETOT(AU) -4.791870470331E+04 DETOT -6.92E-04 tst  1.26E-03 PX  6.68E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      956.36 TCPU      941.22
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      961.46 TCPU      946.24
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2068550E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5958961E-01 AU
 DIRECT ENERGY BAND GAP:  -1.4350 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1882464E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2257338E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9341 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      961.47 TCPU      946.24
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      961.62 TCPU      946.39
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      962.55 TCPU      947.31
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      962.55 TCPU      947.31
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8647712   5.9200200   5.8669462   5.9272596   5.9945516   5.9696835
   6.0026539   5.9741106   5.9735810   5.9772714   5.9803006   5.9796582
   6.0005365   5.9722955   6.0062172   5.9681797   6.0044635   5.9739837
   5.9958229   5.9786947   5.9947838   5.9996007   6.0023470   5.9904114
   5.9750023   5.9969399   5.9673003   6.0022987   0.9154190   0.8622955
   0.9028116   0.8876635   0.8644653   0.8570557   0.8584422   0.8652265
   0.9004058   0.8873145   0.8976105   0.8753924   0.8794515   0.8649926
   0.8864886   0.8606411   0.8979794   0.9068934   0.9056313   0.8947025
   0.8827763   0.8989720   0.8714862   0.9169596   0.9125663   0.8616091
   0.8908439   0.8641028   0.8756554   0.8959977   0.8966919   0.8957794
   0.8451127   0.8649670   0.8506170   0.8794985   0.8664813   0.8925677
   0.8785382   0.8995236   0.8527843   0.8478912   0.8409509   0.8473203
   0.8830595   0.9110809   0.8535777   0.8935285   0.8582334   0.8393177
   0.8532954   0.8349533   0.8617069   0.8693591   0.8874572   0.8837543
   0.8935613   0.8733034   0.8783344   0.8741076   0.9008800   0.8685945
   0.9081274   0.8655193   0.8937788   0.8868432   0.8978881   0.8957756
   0.8366327   0.8557166   0.8361423   0.8572206  24.8919377  24.8168601
  24.8774234  24.8885679  24.9344544  24.9399734  24.8851020  24.9247253
  24.9427122  24.7134695  24.9304785  24.9352226  24.9219875  24.9571652
  24.8879547  24.8727702  24.9482301  24.7047443  24.8841074  24.7108512
  24.8946174  24.8812371  24.8651540  24.8844920   7.1883795   7.1293043
   7.1890975   7.1097921   7.1126661   7.1062811   7.1103463   7.0961407
   7.1880700   7.1214707   7.1832352   7.1333839   7.1741432   7.1090253
   7.1736087   7.1094196   7.1872103   7.1784457   7.1804916   7.1920786
   7.1162060   7.1948705   7.1248464   7.1835511   8.6657673   8.6997704
   8.6203570   8.6087856   8.6535367   8.6424049   8.6626867   8.6660234
   8.3896051   8.4311049   8.4048310   8.3976052   8.4162969   8.4563656
   8.4567812   8.4619317   8.4528748   8.4599487   8.4241761   8.4466961
   8.4596445   8.4306059   8.4429418   8.4422812   8.4246610   8.4592375
   8.4621233   8.4636481   8.3794111   8.4051480   8.4007640   8.3871234
   8.4035039   8.4492977   8.4199499   8.4148598   8.4462397   8.4717577
   8.4478508   8.4730798   8.4729760   8.4841042   8.4404120   8.4688159
   8.4734348   8.4408584   8.4521510   8.4406354   8.4413101   8.4921540
   8.4995557   8.4836378   8.4062215   8.4152755   8.4176689   8.4116295
   8.4653943   8.5029777   8.4794706   8.4767083   8.4882274   8.5205876
   8.5040289   8.5196882   8.5272546   8.5272685   8.4890310   8.5331209
   8.5130146   8.4810497   8.4793769   8.4850970   8.4963116   8.5318220
   8.5399370   8.5270871   8.4514135   8.4618821   8.4863429   8.4694894
   8.4328391   8.4775151   8.4582105   8.4422514   8.4721455   8.4961456
   8.4697420   8.4990714   8.5003051   8.5037711   8.4647955   8.4915855
   8.5006809   8.4719956   8.4899951   8.4699902   8.4638868   8.5092416
   8.5033574   8.5025892   8.4402296   8.4543280   8.4656176   8.4477460
   8.3773154   8.3727028   8.1098911   8.1934595   9.4476797   9.4460615
   9.4673640   9.4786974   9.4401391   9.4100793   9.3921398   9.4046407
   5.4429929   5.4731721   5.4601846   5.4630719   6.2469280   6.2431053
   6.2457587   6.2465100   6.2413783   6.2415373   6.2424880   6.2438319
   6.2340515   6.2456189   6.2399536   6.2386314   6.2378651   6.2457575
   6.2425436   6.2490942   6.2420031   6.2456584   6.2380009   6.2399825
   5.4508089   5.4527102   5.4673560   5.4705206   5.4440784   5.4707009
   5.4274418   5.4450957   5.4603638   5.4501750   5.4614375   5.4349287
   5.4543958   5.4707851   5.4574996   5.4627316   5.9003187   5.8573657
   5.8967930   5.8676510   5.8488374   5.8527437   5.8496841   5.8611114
   5.8940188   5.8686481   5.8946505   5.8601798   5.8761576   5.8516959
   5.8803987   5.8513218   5.8895843   5.8954101   5.9000220   5.8832740
   5.8577583   5.8916232   5.8563388   5.8966621   5.9338337   5.8938636
   5.9177180   5.8881001   5.9033772   5.9265783   5.9125672   5.9289536
   5.8804550   5.9064200   5.8861452   5.9166978   5.8927200   5.9288135
   5.9005542   5.9329379   5.8922490   5.8910578   5.8899001   5.8854118
   5.9110073   5.9354173   5.8882075   5.9197941   6.2613416   6.2511246
   6.2517605   6.2575984   6.2442400   6.2419256   6.2517597   6.2460352
   6.2483373   6.2486144   6.2498777   6.2498736   6.2417302   6.2511732
   6.2497346   6.2504046   6.2544179   6.2514899   6.2436232   6.2538894
   6.2585441   6.2498212   6.2589310   6.2568304   5.4585134   5.4628198
   5.4747397   5.4566463   5.4625792   5.4528127   5.4504760   5.4680735
   5.4566434   5.4258431   5.4797180   5.4389333   5.4599600   5.4594775
   5.4630687   5.4470965   5.4653365   5.4423072   5.4639153   5.4310292
   5.4643704   5.4634070   5.4729198   5.4490156   5.4730439   5.4625148
   5.4368535   5.4691098   6.2599854   6.2437080   6.2521669   6.2514241
   5.9273655   5.8770619   5.9230764   5.8662094   5.8703675   5.8774863
   5.8965661   5.8983019   5.9305426   5.8738444   5.9343554   5.8863169
   5.9209324   5.8715321   5.9306373   5.8821044   5.9375946   5.9242406
   5.9314793   5.9165979
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1183599  -0.0053104  -0.1468953  -0.0041444  -0.0019343  -0.0597177
  -0.0020619  -0.0731974  -0.0905474  -0.0618146  -0.0305560  -0.0538500
   0.0029715  -0.0536929  -0.0011541  -0.0448661  -0.0009108  -0.0841891
   0.0017914  -0.0614584  -0.0014305   0.0038744   0.0023964  -0.0002376
  -0.0473288   0.0017988  -0.0973619   0.0026787  -0.0005276   0.0000790
  -0.0003665   0.0001206   0.0008687   0.0009328   0.0012651   0.0012286
   0.0002430   0.0011750   0.0002237   0.0020220  -0.0000086   0.0013245
   0.0000928   0.0017149  -0.0001890   0.0005261   0.0004155   0.0002413
   0.0008147  -0.0000258   0.0008003  -0.0002666   0.0000357   0.0003489
  -0.0000116   0.0008199  -0.0003260   0.0000964  -0.0005698   0.0000216
   0.0013232   0.0001705   0.0013923   0.0000537   0.0001702   0.0000792
   0.0001625  -0.0002292   0.0002871   0.0016674   0.0011397   0.0014107
   0.0010018  -0.0003131   0.0008953  -0.0002450   0.0002036   0.0063278
   0.0003543   0.0061564   0.0065450   0.0055124   0.0049758   0.0056992
   0.0004274   0.0044382   0.0005596   0.0046136   0.0001449   0.0072568
   0.0002202   0.0066217   0.0003506  -0.0002767   0.0003233  -0.0002271
   0.0060332   0.0007023   0.0069231   0.0005074   1.4036816   3.2715664
   1.3243680   1.2816172   0.7891711   1.7396700   1.3831474   1.7288143
   1.8298600   4.2052392   0.8875124   1.8089840   1.6029637   0.8144713
   1.4920786   1.3643852   0.8462751   4.2137026   3.7489469   4.2092031
   1.3492018   1.2854316  -1.3637476   1.3406110  -0.0030992  -0.2389006
  -0.0019386  -0.2336318  -0.2087809  -0.2683764  -0.2563884  -0.2814407
  -0.0045671  -0.2301399   0.0035602  -0.2384587  -0.0111152  -0.2285730
  -0.0160824  -0.2447378  -0.0018718   0.0003096  -0.0087783   0.0027160
  -0.2589807   0.0008289  -0.2136860  -0.0010869   0.1651640  -0.1194773
  -0.4004948  -0.4469252  -0.2836800   0.2489263   0.0933425   0.1832406
  -0.0173966   0.0034166  -0.0093409  -0.0200486  -0.0243098  -0.0230053
  -0.0248805  -0.0095031  -0.0226540   0.0528595  -0.0245950  -0.0282857
  -0.0266777  -0.0196920  -0.0433495  -0.0271281  -0.0150300   0.0891965
   0.0220934   0.0683892  -0.0108441  -0.0252132   0.0180849  -0.0102391
  -0.0177793   0.0187744  -0.0229032  -0.0261172  -0.0034669  -0.0252943
  -0.0321145  -0.0191638  -0.0244858   0.1150511  -0.0148753  -0.0397234
  -0.0251910  -0.0038332  -0.0158374  -0.0346663  -0.0208748   0.0857255
   0.0177936   0.0809705  -0.0154924  -0.0141052   0.0263969  -0.0132299
  -0.0385096  -0.0095179  -0.0354059  -0.0132541  -0.0232499  -0.0360660
  -0.0536033  -0.0289290  -0.0497175   0.1439768  -0.0064594  -0.0293887
  -0.0632722  -0.0150960  -0.0886466  -0.0744819  -0.0063146   0.1239569
  -0.0018305   0.1422949  -0.0645308  -0.0536735   0.0694218  -0.0283393
   0.0018366  -0.0049282  -0.0248376  -0.0504516  -0.0115073  -0.0334712
  -0.0530248  -0.0184557  -0.0236264   0.0853380  -0.0181936  -0.0377642
  -0.0345166  -0.0118077  -0.0295624  -0.0409404  -0.0092169   0.0822478
   0.0177844   0.0934337   0.0095494  -0.0021490   0.0261001  -0.0129605
   1.2613330   1.1984808   1.6619719   1.5407651   0.2105040  -0.1986379
  -0.1695529  -0.1618823  -0.3062717  -0.2418234  -0.3061951  -0.2461958
  -0.0065607   0.0035595  -0.0037211  -0.0058837   0.0029583   0.0200616
  -0.0093129   0.0103089   0.0084658   0.0169419   0.0176552   0.0201400
   0.0018436   0.0141508  -0.0027233   0.0150195  -0.0069267   0.0275271
  -0.0093375   0.0176920  -0.0022711   0.0018295   0.0010875  -0.0010899
   0.0019500  -0.0096583   0.0029631   0.0045274  -0.0027582  -0.0045501
  -0.0041423  -0.0023296  -0.0001081  -0.0084193  -0.0034574  -0.0030570
  -0.0012540   0.0002531  -0.0004348  -0.0008199   0.0017510  -0.0433662
   0.0025395  -0.0463183  -0.0319553  -0.0506612  -0.0517341  -0.0568367
  -0.0026264  -0.0457075  -0.0001814  -0.0394767  -0.0018491  -0.0576128
  -0.0029369  -0.0600622  -0.0012324  -0.0022921  -0.0047552   0.0022311
  -0.0586647  -0.0017854  -0.0498798  -0.0018756  -0.0017457  -0.0438168
  -0.0016181  -0.0526170   0.0065744  -0.0041681   0.0032617  -0.0002327
  -0.0516149  -0.0022129  -0.0524656  -0.0012338  -0.0299689   0.0008971
  -0.0412692  -0.0030341  -0.0501659  -0.0544969  -0.0505910  -0.0501847
  -0.0570973   0.0024731  -0.0493820   0.0032364  -0.0084079   0.0235840
  -0.0016429   0.0255619  -0.0066747  -0.0015885   0.0005601  -0.0024619
   0.0245825   0.0094115   0.0275554  -0.0090544   0.0197216  -0.0032257
   0.0233665   0.0055305   0.0286873   0.0344722   0.0319806   0.0271468
   0.0172977  -0.0086566   0.0286327  -0.0095617  -0.0056555  -0.0031937
   0.0037585  -0.0017687   0.0039127   0.0001406   0.0030877  -0.0049721
   0.0074352   0.0033662   0.0042948   0.0067154   0.0053245  -0.0075802
   0.0060085   0.0006966   0.0005321   0.0024021   0.0041862   0.0045382
  -0.0010865   0.0015775   0.0030729   0.0007586  -0.0019341   0.0004092
  -0.0014165   0.0069059   0.0256902  -0.0022112   0.0172291   0.0088699
   0.0029913  -0.1208745   0.0020404  -0.1275699  -0.1269230  -0.1109270
  -0.0977162  -0.1133243  -0.0041161  -0.0902285  -0.0003170  -0.0868544
  -0.0036452  -0.1463543  -0.0043687  -0.1266316  -0.0029273   0.0062370
  -0.0069092   0.0040080
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      962.61 TCPU      947.36
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      972.10 TCPU      956.76
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      974.39 TCPU      959.04
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980352387   1455.9980041271
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      979.17 TCPU      963.79
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  39 ETOT(AU) -4.791870539640E+04 DETOT -6.93E-04 tst  1.28E-03 PX  6.67E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      980.31 TCPU      964.92
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE      985.41 TCPU      969.94
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2071271E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5908004E-01 AU
 DIRECT ENERGY BAND GAP:  -1.4137 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1885248E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2203287E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9118 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE      985.42 TCPU      969.94
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE      985.57 TCPU      970.09
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE      986.50 TCPU      971.01
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE      986.50 TCPU      971.01
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8648352   5.9200235   5.8669420   5.9272566   5.9945470   5.9696977
   6.0026451   5.9741341   5.9736753   5.9772368   5.9803594   5.9796633
   6.0005175   5.9725159   6.0061784   5.9684237   6.0043686   5.9739746
   5.9957634   5.9786785   5.9947049   5.9996119   6.0022593   5.9904356
   5.9750290   5.9969508   5.9672887   6.0022975   0.9153688   0.8623388
   0.9028106   0.8876267   0.8645448   0.8570491   0.8585360   0.8652526
   0.9004088   0.8874267   0.8975869   0.8755888   0.8793602   0.8649846
   0.8864098   0.8606357   0.8979233   0.9068974   0.9055741   0.8947335
   0.8827675   0.8989800   0.8714878   0.9169300   0.9125138   0.8615822
   0.8908535   0.8641465   0.8756992   0.8959364   0.8966957   0.8957344
   0.8451000   0.8649009   0.8506231   0.8794154   0.8666795   0.8925604
   0.8786813   0.8994918   0.8527881   0.8480021   0.8409653   0.8473933
   0.8830247   0.9110156   0.8536171   0.8935491   0.8582309   0.8393278
   0.8533057   0.8349955   0.8618156   0.8693553   0.8875168   0.8837254
   0.8935747   0.8734652   0.8783676   0.8743012   0.9008171   0.8686183
   0.9080645   0.8655421   0.8937102   0.8868306   0.8978191   0.8957565
   0.8366753   0.8557109   0.8361247   0.8572105  24.8919186  24.8168552
  24.8773219  24.8885361  24.9343497  24.9398480  24.8850403  24.9246185
  24.9425968  24.7134553  24.9304313  24.9351294  24.9219223  24.9570346
  24.8879974  24.8727262  24.9481184  24.7048386  24.8839861  24.7108644
  24.8945007  24.8812027  24.8652128  24.8843962   7.1883589   7.1293197
   7.1890436   7.1098690   7.1128005   7.1063269   7.1105260   7.0961541
   7.1880363   7.1221485   7.1832297   7.1339724   7.1738286   7.1089239
   7.1732678   7.1093368   7.1869041   7.1784780   7.1801728   7.1920686
   7.1162466   7.1948442   7.1248802   7.1835642   8.6658048   8.6992508
   8.6203057   8.6085867   8.6534402   8.6425037   8.6631272   8.6660813
   8.3896076   8.4309973   8.4048348   8.3976763   8.4163225   8.4563698
   8.4567691   8.4618437   8.4528938   8.4600349   8.4241815   8.4467594
   8.4596752   8.4306546   8.4429488   8.4423177   8.4246547   8.4593080
   8.4620553   8.4636484   8.3795692   8.4051241   8.4007664   8.3871391
   8.4035313   8.4492232   8.4199414   8.4149196   8.4462672   8.4717620
   8.4479070   8.4729878   8.4730201   8.4841272   8.4404257   8.4687154
   8.4734704   8.4408923   8.4522311   8.4406518   8.4413389   8.4921452
   8.4995150   8.4836625   8.4063164   8.4152928   8.4176710   8.4116233
   8.4654363   8.5029092   8.4794662   8.4767401   8.4882114   8.5206255
   8.5039858   8.5195939   8.5272652   8.5272738   8.4890742   8.5330354
   8.5130598   8.4810871   8.4793942   8.4851172   8.4963625   8.5319412
   8.5398303   8.5270583   8.4515534   8.4619106   8.4862952   8.4695421
   8.4329075   8.4774716   8.4582189   8.4422184   8.4721545   8.4961917
   8.4697300   8.4990401   8.5003226   8.5038086   8.4648055   8.4915389
   8.5006725   8.4720280   8.4900375   8.4700079   8.4638945   8.5092570
   8.5033656   8.5025653   8.4403316   8.4543328   8.4655739   8.4477654
   8.3768173   8.3722369   8.1098065   8.1933737   9.4478065   9.4454965
   9.4673244   9.4787369   9.4400829   9.4101073   9.3921776   9.4046096
   5.4430082   5.4731389   5.4601974   5.4630296   6.2469503   6.2431374
   6.2457724   6.2465471   6.2414218   6.2415394   6.2424962   6.2438641
   6.2340487   6.2455781   6.2399634   6.2386526   6.2378741   6.2457690
   6.2425692   6.2490800   6.2420157   6.2456560   6.2379908   6.2399813
   5.4508129   5.4526860   5.4673441   5.4704159   5.4441769   5.4706844
   5.4275460   5.4450541   5.4603475   5.4501922   5.4613813   5.4349908
   5.4543620   5.4707661   5.4575062   5.4627163   5.9002652   5.8573899
   5.8967721   5.8676192   5.8489484   5.8527167   5.8498067   5.8610604
   5.8939919   5.8688746   5.8945940   5.8604326   5.8760621   5.8517121
   5.8803535   5.8513225   5.8894887   5.8954422   5.8999279   5.8833262
   5.8577812   5.8916396   5.8563497   5.8966583   5.9337947   5.8938318
   5.9177466   5.8881618   5.9034733   5.9265047   5.9125989   5.9288850
   5.8804839   5.9063858   5.8861841   5.9166468   5.8929287   5.9287843
   5.9007335   5.9328753   5.8922250   5.8912074   5.8898492   5.8855476
   5.9109336   5.9353626   5.8882176   5.9198018   6.2613329   6.2511319
   6.2517630   6.2575943   6.2442636   6.2419275   6.2517340   6.2460459
   6.2483382   6.2486262   6.2498908   6.2499232   6.2417315   6.2511696
   6.2496958   6.2504109   6.2544195   6.2514769   6.2436402   6.2538783
   6.2585424   6.2498508   6.2589280   6.2568418   5.4584736   5.4627959
   5.4747410   5.4566077   5.4626102   5.4527953   5.4505222   5.4679933
   5.4566515   5.4259386   5.4796678   5.4390204   5.4599366   5.4594809
   5.4630263   5.4470949   5.4652795   5.4422521   5.4638316   5.4310450
   5.4643189   5.4633569   5.4729203   5.4490273   5.4730527   5.4624863
   5.4368508   5.4690005   6.2599049   6.2437288   6.2521392   6.2514259
   5.9273164   5.8770375   5.9230793   5.8662679   5.8706401   5.8774641
   5.8966811   5.8981881   5.9305238   5.8742651   5.9343356   5.8867579
   5.9208236   5.8715886   5.9304992   5.8821086   5.9374105   5.9242557
   5.9312997   5.9166124
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1185650  -0.0050155  -0.1475383  -0.0038217  -0.0019351  -0.0595843
  -0.0020551  -0.0730253  -0.0900084  -0.0619319  -0.0299727  -0.0537547
   0.0028368  -0.0533033  -0.0011806  -0.0441534  -0.0011236  -0.0838732
   0.0015578  -0.0610842  -0.0015769   0.0038200   0.0021345  -0.0002597
  -0.0470458   0.0016648  -0.0975334   0.0025164  -0.0005243   0.0000871
  -0.0003664   0.0001333   0.0008941   0.0009317   0.0012798   0.0012317
   0.0002311   0.0012036   0.0002212   0.0020661  -0.0000299   0.0013299
   0.0000689   0.0017288  -0.0002090   0.0005306   0.0003939   0.0002390
   0.0008327  -0.0000381   0.0008080  -0.0002834   0.0000236   0.0003614
  -0.0000261   0.0008380  -0.0003279   0.0000784  -0.0005709   0.0000085
   0.0013333   0.0001480   0.0013982   0.0000340   0.0002025   0.0000743
   0.0001927  -0.0002415   0.0002916   0.0016741   0.0011438   0.0014148
   0.0010196  -0.0003121   0.0009075  -0.0002451   0.0002061   0.0063483
   0.0003567   0.0061770   0.0065524   0.0055257   0.0049659   0.0056961
   0.0004153   0.0044581   0.0005487   0.0046112   0.0001305   0.0072682
   0.0002052   0.0066302   0.0003451  -0.0002798   0.0003150  -0.0002282
   0.0060480   0.0006806   0.0069638   0.0004834   1.4038425   3.2710757
   1.3226761   1.2823382   0.7883155   1.7397292   1.3834382   1.7285251
   1.8298303   4.2052600   0.8856455   1.8083841   1.6032704   0.8149807
   1.4910925   1.3640122   0.8461854   4.2135073   3.7486414   4.2091168
   1.3505629   1.2854299  -1.3629768   1.3406241  -0.0032014  -0.2386794
  -0.0020417  -0.2333594  -0.2085092  -0.2681760  -0.2561708  -0.2813962
  -0.0045016  -0.2280033   0.0034102  -0.2367311  -0.0119850  -0.2289910
  -0.0170310  -0.2452335  -0.0026159   0.0002915  -0.0093630   0.0027197
  -0.2588798   0.0007773  -0.2132367  -0.0010955   0.1652901  -0.1209293
  -0.4005795  -0.4474611  -0.2840264   0.2482090   0.0973652   0.1835828
  -0.0174077   0.0032189  -0.0092476  -0.0200059  -0.0243804  -0.0230301
  -0.0247610  -0.0094888  -0.0226638   0.0529348  -0.0245826  -0.0282998
  -0.0266794  -0.0196290  -0.0434758  -0.0270186  -0.0150374   0.0889926
   0.0219946   0.0683635  -0.0108931  -0.0252306   0.0179998  -0.0103279
  -0.0178299   0.0186424  -0.0228751  -0.0261317  -0.0033686  -0.0252631
  -0.0320283  -0.0192041  -0.0243585   0.1150309  -0.0147232  -0.0399480
  -0.0251826  -0.0038571  -0.0159025  -0.0347761  -0.0208710   0.0858116
   0.0177550   0.0809747  -0.0154602  -0.0141137   0.0262932  -0.0132018
  -0.0384385  -0.0095488  -0.0353570  -0.0132604  -0.0233155  -0.0360290
  -0.0533750  -0.0291202  -0.0496281   0.1439423  -0.0062148  -0.0294203
  -0.0632839  -0.0151678  -0.0890397  -0.0745190  -0.0062108   0.1240416
  -0.0021690   0.1424831  -0.0646481  -0.0537769   0.0693023  -0.0282797
   0.0017955  -0.0049694  -0.0247388  -0.0507607  -0.0114766  -0.0334445
  -0.0534402  -0.0184776  -0.0236072   0.0853155  -0.0180954  -0.0379468
  -0.0344714  -0.0117840  -0.0293264  -0.0409038  -0.0092067   0.0822101
   0.0177787   0.0934651   0.0095243  -0.0021039   0.0260182  -0.0129458
   1.2615891   1.1991264   1.6621339   1.5408907   0.2100365  -0.1999912
  -0.1695532  -0.1608176  -0.3058224  -0.2418776  -0.3063510  -0.2474756
  -0.0066196   0.0035980  -0.0037316  -0.0058974   0.0029711   0.0202281
  -0.0092730   0.0104954   0.0086665   0.0169612   0.0178635   0.0201796
   0.0017329   0.0143631  -0.0027939   0.0151915  -0.0070819   0.0277058
  -0.0094998   0.0179684  -0.0023392   0.0017157   0.0009595  -0.0011087
   0.0018709  -0.0096583   0.0029126   0.0046171  -0.0027996  -0.0045461
  -0.0041155  -0.0023158  -0.0000988  -0.0084564  -0.0034641  -0.0030711
  -0.0013010   0.0002452  -0.0004389  -0.0008333   0.0017236  -0.0434518
   0.0025043  -0.0464532  -0.0320052  -0.0506348  -0.0518248  -0.0569040
  -0.0025066  -0.0456246  -0.0001595  -0.0394774  -0.0018159  -0.0577408
  -0.0028601  -0.0603030  -0.0012987  -0.0023011  -0.0047241   0.0022420
  -0.0588997  -0.0016516  -0.0500055  -0.0017235  -0.0015975  -0.0439545
  -0.0014325  -0.0528579   0.0065392  -0.0041184   0.0032618  -0.0002280
  -0.0518057  -0.0021141  -0.0525916  -0.0011265  -0.0299117   0.0009204
  -0.0412492  -0.0029116  -0.0502336  -0.0544790  -0.0506039  -0.0501176
  -0.0573156   0.0024418  -0.0495463   0.0032257  -0.0086571   0.0237897
  -0.0018560   0.0257809  -0.0066737  -0.0016894   0.0005519  -0.0025833
   0.0248799   0.0092404   0.0277930  -0.0092776   0.0199125  -0.0033118
   0.0235285   0.0054029   0.0287289   0.0346425   0.0319932   0.0273498
   0.0175446  -0.0086229   0.0288428  -0.0095457  -0.0056618  -0.0032047
   0.0037233  -0.0017894   0.0038850   0.0001349   0.0030120  -0.0049805
   0.0074482   0.0033397   0.0043185   0.0067151   0.0053642  -0.0076076
   0.0060761   0.0006432   0.0005523   0.0024798   0.0042112   0.0045435
  -0.0010236   0.0015812   0.0030970   0.0007281  -0.0019654   0.0004091
  -0.0014195   0.0069327   0.0259847  -0.0024439   0.0173990   0.0087093
   0.0029644  -0.1211450   0.0019870  -0.1278316  -0.1267170  -0.1111569
  -0.0973891  -0.1132737  -0.0039309  -0.0902810  -0.0002143  -0.0865354
  -0.0034791  -0.1464040  -0.0041705  -0.1266725  -0.0029385   0.0062269
  -0.0068756   0.0040134
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE      986.56 TCPU      971.06
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE      996.04 TCPU      980.46
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE      998.33 TCPU      982.73
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980351608   1455.9980041129
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1003.11 TCPU      987.48
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  40 ETOT(AU) -4.791870609237E+04 DETOT -6.96E-04 tst  1.29E-03 PX  6.80E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1004.25 TCPU      988.62
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1009.37 TCPU      993.65
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2074079E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5855762E-01 AU
 DIRECT ENERGY BAND GAP:  -1.3919 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1887992E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2150471E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8900 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1009.37 TCPU      993.65
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1009.52 TCPU      993.80
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1010.45 TCPU      994.72
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1010.45 TCPU      994.72
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8648980   5.9200289   5.8669386   5.9272546   5.9945425   5.9697123
   6.0026352   5.9741584   5.9737731   5.9772027   5.9804183   5.9796675
   6.0004975   5.9727441   6.0061381   5.9686729   6.0042691   5.9739666
   5.9957024   5.9786626   5.9946206   5.9996243   6.0021628   5.9904606
   5.9750545   5.9969615   5.9672790   6.0022956   0.9153173   0.8623822
   0.9028094   0.8875889   0.8646263   0.8570429   0.8586299   0.8652784
   0.9004119   0.8875443   0.8975629   0.8757886   0.8792662   0.8649765
   0.8863291   0.8606298   0.8978610   0.9069009   0.9055104   0.8947654
   0.8827571   0.8989900   0.8714908   0.9169004   0.9124609   0.8615551
   0.8908650   0.8641898   0.8757443   0.8958691   0.8966997   0.8956832
   0.8450865   0.8648328   0.8506294   0.8793292   0.8668832   0.8925533
   0.8788288   0.8994595   0.8527923   0.8481135   0.8409799   0.8474681
   0.8829882   0.9109492   0.8536563   0.8935693   0.8582280   0.8393386
   0.8533162   0.8350381   0.8619258   0.8693521   0.8875753   0.8836959
   0.8935888   0.8736327   0.8784007   0.8744981   0.9007528   0.8686422
   0.9079987   0.8655634   0.8936371   0.8868187   0.8977452   0.8957372
   0.8367164   0.8557057   0.8361084   0.8572004  24.8918986  24.8168507
  24.8772221  24.8885065  24.9342469  24.9397231  24.8849783  24.9245164
  24.9424850  24.7134403  24.9303877  24.9350432  24.9218563  24.9569036
  24.8880503  24.8726838  24.9480062  24.7049320  24.8838643  24.7108760
  24.8943824  24.8811683  24.8652716  24.8843014   7.1883360   7.1293340
   7.1889880   7.1099460   7.1129393   7.1063716   7.1107119   7.0961680
   7.1880009   7.1228424   7.1832232   7.1345774   7.1735022   7.1088241
   7.1729140   7.1092560   7.1865682   7.1785107   7.1798262   7.1920594
   7.1162885   7.1948170   7.1249125   7.1835779   8.6658417   8.6987287
   8.6202575   8.6084005   8.6533443   8.6426005   8.6635658   8.6661373
   8.3896104   8.4308926   8.4048381   8.3977474   8.4163493   8.4563742
   8.4567546   8.4617553   8.4529124   8.4601214   8.4241856   8.4468266
   8.4597067   8.4307038   8.4429614   8.4423534   8.4246479   8.4593804
   8.4619819   8.4636479   8.3797257   8.4050997   8.4007680   8.3871552
   8.4035603   8.4491515   8.4199329   8.4149787   8.4462938   8.4717642
   8.4479616   8.4728956   8.4730641   8.4841521   8.4404375   8.4686189
   8.4735067   8.4409262   8.4523101   8.4406693   8.4413676   8.4921368
   8.4994724   8.4836857   8.4064123   8.4153097   8.4176723   8.4116170
   8.4654769   8.5028410   8.4794617   8.4767713   8.4881949   8.5206617
   8.5039372   8.5195002   8.5272741   8.5272796   8.4891158   8.5329502
   8.5131066   8.4811280   8.4794199   8.4851375   8.4964132   8.5320610
   8.5397209   8.5270318   8.4516981   8.4619402   8.4862469   8.4695939
   8.4329771   8.4774296   8.4582259   8.4421893   8.4721625   8.4962379
   8.4697223   8.4990104   8.5003402   8.5038457   8.4648139   8.4914944
   8.5006618   8.4720595   8.4900839   8.4700267   8.4639025   8.5092709
   8.5033733   8.5025417   8.4404321   8.4543376   8.4655300   8.4477829
   8.3763155   8.3717762   8.1097286   8.1932845   9.4479306   9.4449502
   9.4672828   9.4787751   9.4400076   9.4101362   9.3922194   9.4045897
   5.4430221   5.4731066   5.4602103   5.4629887   6.2469729   6.2431701
   6.2457866   6.2465851   6.2414659   6.2415417   6.2425052   6.2438962
   6.2340462   6.2455388   6.2399728   6.2386748   6.2378836   6.2457803
   6.2425937   6.2490662   6.2420289   6.2456510   6.2379808   6.2399807
   5.4508168   5.4526616   5.4673313   5.4703131   5.4442777   5.4706689
   5.4276534   5.4450130   5.4603315   5.4502097   5.4613235   5.4350530
   5.4543296   5.4707463   5.4575126   5.4627015   5.9002094   5.8574137
   5.8967504   5.8675861   5.8490604   5.8526894   5.8499294   5.8610083
   5.8939641   5.8691069   5.8945358   5.8606912   5.8759648   5.8517285
   5.8803058   5.8513230   5.8893851   5.8954754   5.8998254   5.8833800
   5.8578037   5.8916579   5.8563617   5.8966549   5.9337556   5.8937999
   5.9177774   5.8882247   5.9035714   5.9264245   5.9126315   5.9288105
   5.8805126   5.9063503   5.8862220   5.9165943   5.8931445   5.9287548
   5.9009198   5.9328112   5.8922007   5.8913561   5.8897981   5.8856849
   5.9108583   5.9353063   5.8882286   5.9198093   6.2613223   6.2511393
   6.2517643   6.2575902   6.2442877   6.2419295   6.2517082   6.2460560
   6.2483393   6.2486380   6.2499041   6.2499713   6.2417343   6.2511657
   6.2496569   6.2504163   6.2544214   6.2514640   6.2436577   6.2538684
   6.2585404   6.2498812   6.2589261   6.2568532   5.4584333   5.4627717
   5.4747420   5.4565694   5.4626413   5.4527776   5.4505664   5.4679130
   5.4566600   5.4260355   5.4796178   5.4391101   5.4599133   5.4594847
   5.4629857   5.4470924   5.4652207   5.4422019   5.4637442   5.4310611
   5.4642695   5.4633064   5.4729223   5.4490391   5.4730619   5.4624542
   5.4368476   5.4688887   6.2598249   6.2437488   6.2521120   6.2514263
   5.9272660   5.8770119   5.9230816   5.8663271   5.8709159   5.8774428
   5.8967943   5.8980716   5.9305055   5.8746991   5.9343162   5.8872097
   5.9207132   5.8716471   5.9303566   5.8821111   5.9372139   5.9242717
   5.9311057   5.9166271
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1187602  -0.0047372  -0.1481579  -0.0035157  -0.0019369  -0.0594615
  -0.0020499  -0.0728539  -0.0894600  -0.0620431  -0.0294157  -0.0536652
   0.0027061  -0.0528905  -0.0012069  -0.0434410  -0.0013385  -0.0835657
   0.0013266  -0.0607266  -0.0017312   0.0037639   0.0018620  -0.0002815
  -0.0467807   0.0015349  -0.0976950   0.0023590  -0.0005212   0.0000951
  -0.0003665   0.0001458   0.0009194   0.0009309   0.0012935   0.0012346
   0.0002198   0.0012321   0.0002193   0.0021091  -0.0000502   0.0013348
   0.0000463   0.0017419  -0.0002291   0.0005347   0.0003717   0.0002369
   0.0008500  -0.0000495   0.0008155  -0.0002989   0.0000123   0.0003738
  -0.0000398   0.0008553  -0.0003295   0.0000602  -0.0005720  -0.0000050
   0.0013427   0.0001264   0.0014035   0.0000147   0.0002346   0.0000696
   0.0002220  -0.0002531   0.0002961   0.0016797   0.0011476   0.0014181
   0.0010364  -0.0003112   0.0009192  -0.0002453   0.0002085   0.0063677
   0.0003589   0.0061962   0.0065569   0.0055386   0.0049545   0.0056930
   0.0004037   0.0044753   0.0005385   0.0046066   0.0001174   0.0072780
   0.0001913   0.0066373   0.0003409  -0.0002824   0.0003079  -0.0002292
   0.0060620   0.0006602   0.0070029   0.0004606   1.4039968   3.2706274
   1.3210342   1.2830742   0.7874587   1.7397806   1.3837375   1.7282329
   1.8297951   4.2052843   0.8838392   1.8078037   1.6035651   0.8154878
   1.4902156   1.3636503   0.8460967   4.2133242   3.7483207   4.2090389
   1.3518838   1.2854282  -1.3622150   1.3406343  -0.0033088  -0.2384575
  -0.0021498  -0.2330957  -0.2082363  -0.2679833  -0.2559162  -0.2813462
  -0.0044430  -0.2258375   0.0032599  -0.2349488  -0.0128966  -0.2294051
  -0.0180265  -0.2457160  -0.0034275   0.0002725  -0.0100186   0.0027196
  -0.2587671   0.0007253  -0.2128050  -0.0011055   0.1654188  -0.1224532
  -0.4006491  -0.4479719  -0.2843658   0.2474980   0.1013056   0.1839092
  -0.0174188   0.0030285  -0.0091569  -0.0199638  -0.0244460  -0.0230552
  -0.0246489  -0.0094761  -0.0226744   0.0530173  -0.0245755  -0.0283091
  -0.0266781  -0.0195685  -0.0435872  -0.0269147  -0.0150439   0.0887865
   0.0218890   0.0683382  -0.0109411  -0.0252470   0.0179177  -0.0104139
  -0.0178788   0.0185143  -0.0228472  -0.0261478  -0.0032717  -0.0252326
  -0.0319427  -0.0192432  -0.0242381   0.1149999  -0.0145799  -0.0401663
  -0.0251769  -0.0038804  -0.0159637  -0.0348793  -0.0208680   0.0858917
   0.0177138   0.0809850  -0.0154297  -0.0141234   0.0261920  -0.0131741
  -0.0383784  -0.0095894  -0.0353105  -0.0132692  -0.0233802  -0.0359956
  -0.0531691  -0.0293180  -0.0495459   0.1439047  -0.0059808  -0.0294542
  -0.0632888  -0.0152356  -0.0894040  -0.0745554  -0.0061106   0.1241062
  -0.0025142   0.1426574  -0.0647483  -0.0538736   0.0691837  -0.0282221
   0.0017576  -0.0050130  -0.0246458  -0.0510590  -0.0114504  -0.0334167
  -0.0538382  -0.0185014  -0.0235873   0.0852945  -0.0180072  -0.0381248
  -0.0344296  -0.0117647  -0.0290891  -0.0408663  -0.0091944   0.0821781
   0.0177650   0.0934928   0.0094961  -0.0020608   0.0259362  -0.0129348
   1.2618621   1.1997801   1.6622847   1.5410179   0.2095757  -0.2013324
  -0.1695575  -0.1597782  -0.3054216  -0.2419259  -0.3064953  -0.2487141
  -0.0066730   0.0036357  -0.0037418  -0.0059088   0.0029829   0.0203836
  -0.0092350   0.0106733   0.0088524   0.0169804   0.0180506   0.0202168
   0.0016263   0.0145628  -0.0028603   0.0153491  -0.0072269   0.0278716
  -0.0096493   0.0182279  -0.0023998   0.0016039   0.0008360  -0.0011265
   0.0017964  -0.0096571   0.0028658   0.0047047  -0.0028374  -0.0045427
  -0.0040884  -0.0023020  -0.0000893  -0.0084892  -0.0034698  -0.0030844
  -0.0013472   0.0002378  -0.0004418  -0.0008466   0.0016964  -0.0435325
   0.0024694  -0.0465838  -0.0320499  -0.0506104  -0.0518973  -0.0569677
  -0.0023914  -0.0455226  -0.0001398  -0.0394594  -0.0017929  -0.0578614
  -0.0027927  -0.0605296  -0.0013778  -0.0023064  -0.0047045   0.0022515
  -0.0591215  -0.0015226  -0.0501278  -0.0015771  -0.0014552  -0.0440899
  -0.0012540  -0.0530891   0.0065008  -0.0040803   0.0032607  -0.0002306
  -0.0519847  -0.0020246  -0.0527077  -0.0010249  -0.0298405   0.0009419
  -0.0412041  -0.0027934  -0.0503012  -0.0544420  -0.0506151  -0.0500374
  -0.0575215   0.0024113  -0.0497033   0.0032150  -0.0088935   0.0239872
  -0.0020581   0.0259871  -0.0066702  -0.0017837   0.0005447  -0.0026976
   0.0251579   0.0090786   0.0280127  -0.0094900   0.0200882  -0.0033921
   0.0236732   0.0052803   0.0287702   0.0347909   0.0320031   0.0275332
   0.0177800  -0.0085909   0.0290419  -0.0095304  -0.0056674  -0.0032145
   0.0036896  -0.0018088   0.0038596   0.0001301   0.0029413  -0.0049881
   0.0074617   0.0033150   0.0043421   0.0067178   0.0054017  -0.0076337
   0.0061393   0.0005922   0.0005711   0.0025581   0.0042352   0.0045491
  -0.0009627   0.0015860   0.0031199   0.0006998  -0.0019952   0.0004090
  -0.0014228   0.0069584   0.0262635  -0.0026671   0.0175618   0.0085559
   0.0029382  -0.1214016   0.0019345  -0.1280748  -0.1264706  -0.1113810
  -0.0970447  -0.1132242  -0.0037532  -0.0902824  -0.0001206  -0.0861806
  -0.0033318  -0.1464338  -0.0039895  -0.1266962  -0.0029711   0.0062113
  -0.0068641   0.0040167
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1010.52 TCPU      994.77
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1020.00 TCPU     1004.17
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1022.29 TCPU     1006.45
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980350832   1455.9980040991
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1027.07 TCPU     1011.20
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  41 ETOT(AU) -4.791870679245E+04 DETOT -7.00E-04 tst  1.27E-03 PX  6.94E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1028.38 TCPU     1012.50
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1033.49 TCPU     1017.53
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2076963E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5802136E-01 AU
 DIRECT ENERGY BAND GAP:  -1.3694 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1890700E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2098725E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8685 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1033.49 TCPU     1017.53
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1033.64 TCPU     1017.68
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1034.57 TCPU     1018.60
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1034.57 TCPU     1018.60
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8649599   5.9200360   5.8669361   5.9272533   5.9945378   5.9697271
   6.0026242   5.9741833   5.9738744   5.9771690   5.9804775   5.9796708
   6.0004764   5.9729802   6.0060963   5.9689275   6.0041652   5.9739597
   5.9956402   5.9786469   5.9945306   5.9996379   6.0020572   5.9904863
   5.9750789   5.9969719   5.9672713   6.0022932   0.9152644   0.8624260
   0.9028081   0.8875500   0.8647098   0.8570372   0.8587240   0.8653038
   0.9004152   0.8876674   0.8975383   0.8759921   0.8791695   0.8649682
   0.8862462   0.8606234   0.8977920   0.9069041   0.9054395   0.8947982
   0.8827450   0.8990018   0.8714952   0.9168706   0.9124076   0.8615276
   0.8908785   0.8642328   0.8757908   0.8957951   0.8967037   0.8956253
   0.8450724   0.8647628   0.8506358   0.8792396   0.8670927   0.8925464
   0.8789811   0.8994266   0.8527967   0.8482254   0.8409947   0.8475446
   0.8829499   0.9108815   0.8536957   0.8935894   0.8582248   0.8393499
   0.8533270   0.8350810   0.8620375   0.8693496   0.8876329   0.8836658
   0.8936035   0.8738062   0.8784336   0.8746986   0.9006872   0.8686663
   0.9079298   0.8655833   0.8935594   0.8868074   0.8976657   0.8957177
   0.8367561   0.8557008   0.8360933   0.8571904  24.8918774  24.8168466
  24.8771241  24.8884790  24.9341463  24.9395988  24.8849158  24.9244193
  24.9423768  24.7134244  24.9303475  24.9349642  24.9217895  24.9567722
  24.8881130  24.8726430  24.9478937  24.7050245  24.8837422  24.7108859
  24.8942624  24.8811340  24.8653303  24.8842076   7.1883108   7.1293470
   7.1889305   7.1100232   7.1130825   7.1064151   7.1109037   7.0961825
   7.1879638   7.1235529   7.1832159   7.1351994   7.1731640   7.1087256
   7.1725474   7.1091772   7.1862008   7.1785440   7.1794502   7.1920510
   7.1163317   7.1947888   7.1249432   7.1835922   8.6658780   8.6982041
   8.6202125   8.6082281   8.6532491   8.6426953   8.6640024   8.6661913
   8.3896135   8.4307908   8.4048409   8.3978184   8.4163776   8.4563789
   8.4567377   8.4616663   8.4529308   8.4602084   8.4241887   8.4468979
   8.4597388   8.4307537   8.4429793   8.4423883   8.4246406   8.4594545
   8.4619030   8.4636465   8.3798806   8.4050749   8.4007689   8.3871717
   8.4035908   8.4490823   8.4199242   8.4150372   8.4463194   8.4717643
   8.4480147   8.4728032   8.4731083   8.4841789   8.4404476   8.4685271
   8.4735439   8.4409600   8.4523882   8.4406881   8.4413963   8.4921287
   8.4994277   8.4837075   8.4065094   8.4153262   8.4176727   8.4116104
   8.4655163   8.5027730   8.4794568   8.4768020   8.4881781   8.5206961
   8.5038834   8.5194074   8.5272815   8.5272857   8.4891561   8.5328656
   8.5131552   8.4811725   8.4794541   8.4851579   8.4964640   8.5321813
   8.5396087   8.5270075   8.4518476   8.4619708   8.4861981   8.4696450
   8.4330481   8.4773891   8.4582316   8.4421641   8.4721697   8.4962843
   8.4697188   8.4989824   8.5003581   8.5038824   8.4648211   8.4914523
   8.5006486   8.4720901   8.4901343   8.4700465   8.4639108   8.5092833
   8.5033807   8.5025183   8.4405313   8.4543423   8.4654858   8.4477986
   8.3758097   8.3713203   8.1096574   8.1931916   9.4480520   9.4444251
   9.4672391   9.4788118   9.4399141   9.4101660   9.3922652   9.4045814
   5.4430348   5.4730750   5.4602233   5.4629490   6.2469958   6.2432034
   6.2458014   6.2466242   6.2415103   6.2415440   6.2425149   6.2439283
   6.2340442   6.2455010   6.2399819   6.2386977   6.2378936   6.2457915
   6.2426172   6.2490527   6.2420427   6.2456434   6.2379711   6.2399805
   5.4508206   5.4526368   5.4673175   5.4702124   5.4443811   5.4706543
   5.4277643   5.4449724   5.4603155   5.4502273   5.4612642   5.4351152
   5.4542985   5.4707257   5.4575188   5.4626870   5.9001515   5.8574372
   5.8967276   5.8675520   5.8491734   5.8526618   5.8500524   5.8609550
   5.8939353   5.8693452   5.8944759   5.8609561   5.8758657   5.8517451
   5.8802555   5.8513233   5.8892731   5.8955097   5.8997141   5.8834357
   5.8578261   5.8916783   5.8563749   5.8966519   5.9337163   5.8937678
   5.9178105   5.8882889   5.9036718   5.9263371   5.9126652   5.9287297
   5.8805413   5.9063136   5.8862589   5.9165403   5.8933677   5.9287248
   5.9011133   5.9327455   5.8921761   5.8915038   5.8897469   5.8858237
   5.9107813   5.9352481   5.8882408   5.9198164   6.2613098   6.2511470
   6.2517647   6.2575858   6.2443122   6.2419315   6.2516824   6.2460654
   6.2483406   6.2486501   6.2499175   6.2500181   6.2417384   6.2511616
   6.2496177   6.2504208   6.2544235   6.2514513   6.2436758   6.2538593
   6.2585382   6.2499123   6.2589254   6.2568648   5.4583927   5.4627475
   5.4747426   5.4565316   5.4626727   5.4527596   5.4506089   5.4678326
   5.4566689   5.4261340   5.4795678   5.4392031   5.4598900   5.4594890
   5.4629468   5.4470890   5.4651597   5.4421561   5.4636529   5.4310774
   5.4642218   5.4632555   5.4729259   5.4490514   5.4730717   5.4624185
   5.4368441   5.4687742   6.2597453   6.2437680   6.2520852   6.2514251
   5.9272143   5.8769853   5.9230833   5.8663870   5.8711951   5.8774223
   5.8969056   5.8979522   5.9304879   5.8751471   5.9342969   5.8876726
   5.9206013   5.8717079   5.9302095   5.8821117   5.9370038   5.9242884
   5.9308964   5.9166421
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1189462  -0.0044746  -0.1487549  -0.0032253  -0.0019398  -0.0593489
  -0.0020463  -0.0726831  -0.0889028  -0.0621486  -0.0288839  -0.0535812
   0.0025793  -0.0524542  -0.0012328  -0.0427279  -0.0015555  -0.0832664
   0.0010977  -0.0603852  -0.0018941   0.0037062   0.0015780  -0.0003031
  -0.0465329   0.0014090  -0.0978472   0.0022066  -0.0005183   0.0001028
  -0.0003666   0.0001579   0.0009446   0.0009303   0.0013063   0.0012373
   0.0002092   0.0012605   0.0002178   0.0021509  -0.0000698   0.0013392
   0.0000250   0.0017541  -0.0002493   0.0005386   0.0003489   0.0002349
   0.0008665  -0.0000599   0.0008228  -0.0003134   0.0000018   0.0003859
  -0.0000528   0.0008721  -0.0003307   0.0000419  -0.0005729  -0.0000190
   0.0013515   0.0001055   0.0014081  -0.0000043   0.0002665   0.0000652
   0.0002503  -0.0002642   0.0003006   0.0016842   0.0011513   0.0014206
   0.0010523  -0.0003106   0.0009303  -0.0002456   0.0002109   0.0063860
   0.0003611   0.0062142   0.0065586   0.0055513   0.0049419   0.0056899
   0.0003926   0.0044898   0.0005291   0.0046000   0.0001055   0.0072862
   0.0001785   0.0066429   0.0003378  -0.0002846   0.0003018  -0.0002300
   0.0060751   0.0006411   0.0070406   0.0004391   1.4041444   3.2702201
   1.3194403   1.2838241   0.7866000   1.7398246   1.3840441   1.7279394
   1.8297547   4.2053119   0.8820903   1.8072444   1.6038479   0.8159922
   1.4894470   1.3632990   0.8460086   4.2131520   3.7479841   4.2089687
   1.3531638   1.2854265  -1.3614621   1.3406415  -0.0034217  -0.2382348
  -0.0022630  -0.2328404  -0.2079617  -0.2677980  -0.2556263  -0.2812913
  -0.0043910  -0.2236405   0.0031091  -0.2331107  -0.0138502  -0.2298156
  -0.0190687  -0.2461857  -0.0043115   0.0002528  -0.0107498   0.0027159
  -0.2586433   0.0006731  -0.2123902  -0.0011169   0.1655501  -0.1240464
  -0.4007049  -0.4484555  -0.2846981   0.2467933   0.1051678   0.1842205
  -0.0174300   0.0028452  -0.0090687  -0.0199222  -0.0245063  -0.0230805
  -0.0245438  -0.0094648  -0.0226857   0.0531067  -0.0245734  -0.0283133
  -0.0266741  -0.0195104  -0.0436847  -0.0268160  -0.0150497   0.0885787
   0.0217760   0.0683134  -0.0109881  -0.0252624   0.0178386  -0.0104971
  -0.0179260   0.0183899  -0.0228194  -0.0261650  -0.0031762  -0.0252026
  -0.0318576  -0.0192811  -0.0241241   0.1149585  -0.0144448  -0.0403780
  -0.0251733  -0.0039034  -0.0160212  -0.0349761  -0.0208660   0.0859664
   0.0176700   0.0810012  -0.0154009  -0.0141340   0.0260932  -0.0131469
  -0.0383287  -0.0096394  -0.0352662  -0.0132805  -0.0234442  -0.0359653
  -0.0529847  -0.0295215  -0.0494705   0.1438642  -0.0057570  -0.0294899
  -0.0632870  -0.0152997  -0.0897400  -0.0745910  -0.0060139   0.1241519
  -0.0028664   0.1428186  -0.0648324  -0.0539639   0.0690659  -0.0281664
   0.0017227  -0.0050588  -0.0245584  -0.0513461  -0.0114282  -0.0333880
  -0.0542192  -0.0185266  -0.0235666   0.0852751  -0.0179285  -0.0382981
  -0.0343910  -0.0117496  -0.0288507  -0.0408282  -0.0091800   0.0821519
   0.0177432   0.0935172   0.0094649  -0.0020197   0.0258543  -0.0129275
   1.2621519   1.2004413   1.6624244   1.5411473   0.2091216  -0.2026569
  -0.1695657  -0.1587635  -0.3050672  -0.2419685  -0.3066283  -0.2499113
  -0.0067212   0.0036727  -0.0037517  -0.0059181   0.0029935   0.0205287
  -0.0091988   0.0108434   0.0090243   0.0169995   0.0182175   0.0202517
   0.0015239   0.0147502  -0.0029229   0.0154929  -0.0073622   0.0280254
  -0.0097866   0.0184713  -0.0024533   0.0014941   0.0007169  -0.0011431
   0.0017263  -0.0096548   0.0028224   0.0047904  -0.0028716  -0.0045400
  -0.0040612  -0.0022883  -0.0000796  -0.0085182  -0.0034745  -0.0030969
  -0.0013925   0.0002310  -0.0004437  -0.0008595   0.0016692  -0.0436085
   0.0024348  -0.0467100  -0.0320893  -0.0505879  -0.0519521  -0.0570278
  -0.0022805  -0.0454012  -0.0001223  -0.0394226  -0.0017801  -0.0579746
  -0.0027349  -0.0607425  -0.0014703  -0.0023083  -0.0046969   0.0022598
  -0.0593306  -0.0013985  -0.0502467  -0.0014363  -0.0013186  -0.0442230
  -0.0010823  -0.0533109   0.0064596  -0.0040539   0.0032585  -0.0002409
  -0.0521525  -0.0019443  -0.0528143  -0.0009291  -0.0297553   0.0009616
  -0.0411340  -0.0026796  -0.0503686  -0.0543867  -0.0506248  -0.0499443
  -0.0577152   0.0023816  -0.0498532   0.0032042  -0.0091177   0.0241769
  -0.0022499   0.0261811  -0.0066643  -0.0018715   0.0005386  -0.0028048
   0.0254178   0.0089258   0.0282156  -0.0096918   0.0202491  -0.0034669
   0.0238013   0.0051625   0.0288112   0.0349185   0.0320106   0.0276981
   0.0180045  -0.0085605   0.0292305  -0.0095157  -0.0056722  -0.0032233
   0.0036575  -0.0018270   0.0038364   0.0001260   0.0028755  -0.0049949
   0.0074753   0.0032920   0.0043655   0.0067233   0.0054369  -0.0076586
   0.0061984   0.0005436   0.0005884   0.0026364   0.0042580   0.0045548
  -0.0009037   0.0015918   0.0031415   0.0006736  -0.0020236   0.0004087
  -0.0014264   0.0069832   0.0265274  -0.0028814   0.0177178   0.0084094
   0.0029126  -0.1216452   0.0018830  -0.1283005  -0.1261860  -0.1115996
  -0.0966844  -0.1131758  -0.0035828  -0.0902328  -0.0000355  -0.0857905
  -0.0032026  -0.1464453  -0.0038251  -0.1267041  -0.0030255   0.0061904
  -0.0068756   0.0040177
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1034.64 TCPU     1018.66
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1044.12 TCPU     1028.05
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1046.41 TCPU     1030.32
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980350059   1455.9980040861
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1051.19 TCPU     1035.07
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  42 ETOT(AU) -4.791870749776E+04 DETOT -7.05E-04 tst  1.24E-03 PX  7.09E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1052.34 TCPU     1036.21
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1057.46 TCPU     1041.26
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2079908E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5747045E-01 AU
 DIRECT ENERGY BAND GAP:  -1.3464 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1893377E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.2047897E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8474 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1057.47 TCPU     1041.26
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1057.62 TCPU     1041.41
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1058.55 TCPU     1042.34
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1058.56 TCPU     1042.34
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8650212   5.9200448   5.8669347   5.9272527   5.9945330   5.9697423
   6.0026121   5.9742088   5.9739790   5.9771358   5.9805368   5.9796732
   6.0004543   5.9732243   6.0060531   5.9691875   6.0040571   5.9739537
   5.9955766   5.9786314   5.9944348   5.9996528   6.0019420   5.9905129
   5.9751022   5.9969822   5.9672655   6.0022903   0.9152101   0.8624701
   0.9028066   0.8875100   0.8647952   0.8570321   0.8588186   0.8653288
   0.9004185   0.8877961   0.8975133   0.8761995   0.8790700   0.8649597
   0.8861609   0.8606166   0.8977160   0.9069067   0.9053608   0.8948318
   0.8827315   0.8990157   0.8715010   0.9168406   0.9123536   0.8614997
   0.8908939   0.8642758   0.8758388   0.8957139   0.8967077   0.8955602
   0.8450576   0.8646908   0.8506422   0.8791463   0.8673080   0.8925397
   0.8791384   0.8993929   0.8528013   0.8483378   0.8410099   0.8476229
   0.8829098   0.9108124   0.8537354   0.8936094   0.8582211   0.8393618
   0.8533379   0.8351243   0.8621507   0.8693478   0.8876895   0.8836352
   0.8936188   0.8739859   0.8784664   0.8749030   0.9006203   0.8686906
   0.9078579   0.8656019   0.8934765   0.8867965   0.8975804   0.8956979
   0.8367943   0.8556962   0.8360794   0.8571804  24.8918552  24.8168429
  24.8770279  24.8884535  24.9340478  24.9394750  24.8848528  24.9243276
  24.9422720  24.7134078  24.9303105  24.9348930  24.9217219  24.9566404
  24.8881851  24.8726040  24.9477808  24.7051165  24.8836201  24.7108943
  24.8941407  24.8810996  24.8653889  24.8841147   7.1882834   7.1293588
   7.1888712   7.1101008   7.1132300   7.1064572   7.1111011   7.0961976
   7.1879249   7.1242801   7.1832076   7.1358386   7.1728142   7.1086285
   7.1721685   7.1091001   7.1858007   7.1785778   7.1790434   7.1920434
   7.1163762   7.1947595   7.1249723   7.1836070   8.6659135   8.6976769
   8.6201702   8.6080702   8.6531545   8.6427880   8.6644368   8.6662435
   8.3896168   8.4306919   8.4048431   8.3978894   8.4164075   8.4563838
   8.4567183   8.4615770   8.4529489   8.4602961   8.4241907   8.4469737
   8.4597718   8.4308044   8.4430026   8.4424225   8.4246325   8.4595304
   8.4618183   8.4636442   8.3800341   8.4050496   8.4007689   8.3871885
   8.4036228   8.4490158   8.4199154   8.4150950   8.4463439   8.4717622
   8.4480663   8.4727108   8.4731528   8.4842075   8.4404562   8.4684405
   8.4735821   8.4409938   8.4524656   8.4407080   8.4414249   8.4921207
   8.4993810   8.4837280   8.4066074   8.4153424   8.4176722   8.4116036
   8.4655546   8.5027052   8.4794517   8.4768321   8.4881607   8.5207288
   8.5038242   8.5193158   8.5272873   8.5272921   8.4891954   8.5327818
   8.5132057   8.4812208   8.4794969   8.4851784   8.4965148   8.5323024
   8.5394938   8.5269853   8.4520016   8.4620025   8.4861488   8.4696953
   8.4331203   8.4773499   8.4582358   8.4421431   8.4721761   8.4963309
   8.4697193   8.4989566   8.5003762   8.5039188   8.4648271   8.4914128
   8.5006329   8.4721198   8.4901885   8.4700674   8.4639194   8.5092943
   8.5033877   8.5024950   8.4406292   8.4543470   8.4654413   8.4478126
   8.3752999   8.3708689   8.1095932   8.1930948   9.4481702   9.4439236
   9.4671933   9.4788467   9.4398029   9.4101967   9.3923149   9.4045846
   5.4430467   5.4730441   5.4602366   5.4629104   6.2470191   6.2432374
   6.2458168   6.2466641   6.2415552   6.2415466   6.2425254   6.2439603
   6.2340428   6.2454644   6.2399908   6.2387211   6.2379044   6.2458024
   6.2426399   6.2490392   6.2420574   6.2456333   6.2379618   6.2399809
   5.4508247   5.4526115   5.4673028   5.4701138   5.4444875   5.4706407
   5.4278789   5.4449320   5.4602997   5.4502451   5.4612034   5.4351779
   5.4542687   5.4707041   5.4575250   5.4626729   5.9000913   5.8574605
   5.8967038   5.8675167   5.8492874   5.8526339   5.8501756   5.8609002
   5.8939054   5.8695898   5.8944141   5.8612277   5.8757651   5.8517621
   5.8802024   5.8513235   5.8891521   5.8955452   5.8995931   5.8834932
   5.8578486   5.8917006   5.8563895   5.8966491   5.9336768   5.8937358
   5.9178458   5.8883548   5.9037745   5.9262423   5.9127000   5.9286422
   5.8805701   5.9062757   5.8862949   5.9164845   5.8935985   5.9286943
   5.9013144   5.9326780   5.8921510   5.8916505   5.8896955   5.8859642
   5.9107026   5.9351879   5.8882543   5.9198232   6.2612955   6.2511549
   6.2517640   6.2575810   6.2443373   6.2419339   6.2516566   6.2460743
   6.2483420   6.2486623   6.2499310   6.2500635   6.2417439   6.2511574
   6.2495782   6.2504246   6.2544259   6.2514387   6.2436945   6.2538510
   6.2585357   6.2499443   6.2589259   6.2568765   5.4583514   5.4627232
   5.4747428   5.4564945   5.4627045   5.4527414   5.4506498   5.4677520
   5.4566784   5.4262342   5.4795178   5.4392998   5.4598668   5.4594937
   5.4629093   5.4470848   5.4650963   5.4421145   5.4635574   5.4310941
   5.4641757   5.4632044   5.4729308   5.4490646   5.4730820   5.4623788
   5.4368400   5.4686567   6.2596659   6.2437865   6.2520588   6.2514226
   5.9271610   5.8769578   5.9230842   5.8664477   5.8714775   5.8774029
   5.8970149   5.8978298   5.9304708   5.8756095   5.9342776   5.8881472
   5.9204881   5.8717714   5.9300578   5.8821106   5.9367794   5.9243058
   5.9306708   5.9166575
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1191238  -0.0042266  -0.1493303  -0.0029497  -0.0019438  -0.0592461
  -0.0020445  -0.0725131  -0.0883373  -0.0622483  -0.0283761  -0.0535026
   0.0024562  -0.0519938  -0.0012585  -0.0420135  -0.0017749  -0.0829750
   0.0008709  -0.0600593  -0.0020661   0.0036472   0.0012814  -0.0003243
  -0.0463016   0.0012870  -0.0979903   0.0020589  -0.0005154   0.0001103
  -0.0003668   0.0001698   0.0009696   0.0009298   0.0013181   0.0012397
   0.0001991   0.0012887   0.0002168   0.0021916  -0.0000886   0.0013432
   0.0000048   0.0017654  -0.0002696   0.0005422   0.0003253   0.0002330
   0.0008823  -0.0000695   0.0008298  -0.0003268  -0.0000080   0.0003979
  -0.0000651   0.0008882  -0.0003317   0.0000233  -0.0005736  -0.0000334
   0.0013596   0.0000854   0.0014123  -0.0000231   0.0002981   0.0000610
   0.0002777  -0.0002749   0.0003051   0.0016877   0.0011549   0.0014223
   0.0010673  -0.0003100   0.0009410  -0.0002460   0.0002132   0.0064033
   0.0003633   0.0062310   0.0065576   0.0055636   0.0049280   0.0056869
   0.0003819   0.0045018   0.0005205   0.0045913   0.0000947   0.0072930
   0.0001668   0.0066474   0.0003358  -0.0002863   0.0002968  -0.0002307
   0.0060875   0.0006230   0.0070768   0.0004186   1.4042850   3.2698524
   1.3178925   1.2845864   0.7857392   1.7398615   1.3843568   1.7276464
   1.8297095   4.2053428   0.8803956   1.8067079   1.6041190   0.8164934
   1.4887858   1.3629582   0.8459209   4.2129896   3.7476311   4.2089057
   1.3544028   1.2854248  -1.3607180   1.3406455  -0.0035405  -0.2380117
  -0.0023817  -0.2325935  -0.2076850  -0.2676200  -0.2553027  -0.2812317
  -0.0043456  -0.2214106   0.0029577  -0.2312158  -0.0148459  -0.2302224
  -0.0201574  -0.2466430  -0.0052730   0.0002324  -0.0115613   0.0027088
  -0.2585091   0.0006207  -0.2119917  -0.0011295   0.1656838  -0.1257062
  -0.4007478  -0.4489102  -0.2850235   0.2460953   0.1089554   0.1845172
  -0.0174413   0.0026689  -0.0089829  -0.0198811  -0.0245614  -0.0231059
  -0.0244453  -0.0094549  -0.0226977   0.0532029  -0.0245761  -0.0283119
  -0.0266674  -0.0194545  -0.0437688  -0.0267222  -0.0150547   0.0883698
   0.0216556   0.0682890  -0.0110340  -0.0252769   0.0177623  -0.0105777
  -0.0179716   0.0182692  -0.0227919  -0.0261831  -0.0030821  -0.0251731
  -0.0317732  -0.0193178  -0.0240160   0.1149073  -0.0143173  -0.0405827
  -0.0251716  -0.0039258  -0.0160752  -0.0350670  -0.0208650   0.0860359
   0.0176236   0.0810229  -0.0153738  -0.0141456   0.0259969  -0.0131200
  -0.0382887  -0.0096983  -0.0352241  -0.0132942  -0.0235074  -0.0359381
  -0.0528211  -0.0297300  -0.0494015   0.1438209  -0.0055427  -0.0295269
  -0.0632785  -0.0153600  -0.0900481  -0.0746260  -0.0059203   0.1241794
  -0.0032260   0.1429675  -0.0649012  -0.0540479   0.0689489  -0.0281122
   0.0016908  -0.0051066  -0.0244760  -0.0516218  -0.0114097  -0.0333585
  -0.0545836  -0.0185528  -0.0235449   0.0852571  -0.0178588  -0.0384663
  -0.0343557  -0.0117386  -0.0286113  -0.0407894  -0.0091636   0.0821315
   0.0177136   0.0935384   0.0094311  -0.0019804   0.0257726  -0.0129235
   1.2624582   1.2011094   1.6625530   1.5412793   0.2086742  -0.2039605
  -0.1695778  -0.1577728  -0.3047574  -0.2420054  -0.3067502  -0.2510672
  -0.0067647   0.0037092  -0.0037613  -0.0059256   0.0030032   0.0206640
  -0.0091643   0.0110059   0.0091829   0.0170186   0.0183654   0.0202843
   0.0014252   0.0149256  -0.0029818   0.0156233  -0.0074880   0.0281679
  -0.0099125   0.0186995  -0.0024996   0.0013866   0.0006018  -0.0011587
   0.0016602  -0.0096515   0.0027823   0.0048742  -0.0029024  -0.0045380
  -0.0040343  -0.0022747  -0.0000697  -0.0085438  -0.0034783  -0.0031086
  -0.0014370   0.0002248  -0.0004444  -0.0008723   0.0016421  -0.0436797
   0.0024004  -0.0468320  -0.0321237  -0.0505672  -0.0519898  -0.0570846
  -0.0021741  -0.0452602  -0.0001068  -0.0393669  -0.0017774  -0.0580807
  -0.0026864  -0.0609424  -0.0015766  -0.0023071  -0.0047019   0.0022667
  -0.0595274  -0.0012792  -0.0503621  -0.0013008  -0.0011876  -0.0443537
  -0.0009173  -0.0535235   0.0064159  -0.0040395   0.0032552  -0.0002592
  -0.0523094  -0.0018730  -0.0529117  -0.0008388  -0.0296561   0.0009794
  -0.0410391  -0.0025699  -0.0504357  -0.0543141  -0.0506330  -0.0498388
  -0.0578975   0.0023526  -0.0499964   0.0031932  -0.0093303   0.0243593
  -0.0024318   0.0263637  -0.0066563  -0.0019528   0.0005334  -0.0029052
   0.0256606   0.0087815   0.0284027  -0.0098837   0.0203954  -0.0035367
   0.0239134   0.0050494   0.0288518   0.0350265   0.0320157   0.0278454
   0.0182187  -0.0085317   0.0294091  -0.0095016  -0.0056764  -0.0032309
   0.0036268  -0.0018440   0.0038153   0.0001226   0.0028144  -0.0050010
   0.0074892   0.0032707   0.0043888   0.0067317   0.0054700  -0.0076823
   0.0062534   0.0004972   0.0006042   0.0027145   0.0042798   0.0045607
  -0.0008466   0.0015987   0.0031620   0.0006495  -0.0020505   0.0004083
  -0.0014302   0.0070071   0.0267771  -0.0030873   0.0178675   0.0082694
   0.0028874  -0.1218766   0.0018322  -0.1285097  -0.1258652  -0.1118127
  -0.0963093  -0.1131284  -0.0034193  -0.0901320   0.0000416  -0.0853652
  -0.0030909  -0.1464397  -0.0036767  -0.1266974  -0.0031019   0.0061645
  -0.0069106   0.0040167
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1058.62 TCPU     1042.39
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1068.11 TCPU     1051.79
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1070.40 TCPU     1054.06
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980349291   1455.9980040737
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1077.95 TCPU     1061.57
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  43 ETOT(AU) -4.791870820929E+04 DETOT -7.12E-04 tst  1.17E-03 PX  7.26E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1079.10 TCPU     1062.70
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1084.21 TCPU     1067.74
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2082900E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5690421E-01 AU
 DIRECT ENERGY BAND GAP:  -1.3229 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1896024E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1997848E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8266 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1084.22 TCPU     1067.74
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1084.37 TCPU     1067.89
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1085.30 TCPU     1068.81
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1085.30 TCPU     1068.81
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8650819   5.9200549   5.8669345   5.9272526   5.9945279   5.9697578
   6.0025987   5.9742348   5.9740867   5.9771029   5.9805965   5.9796745
   6.0004311   5.9734765   6.0060083   5.9694532   6.0039450   5.9739487
   5.9955118   5.9786162   5.9943329   5.9996690   6.0018168   5.9905404
   5.9751243   5.9969922   5.9672615   6.0022868   0.9151543   0.8625148
   0.9028049   0.8874688   0.8648823   0.8570274   0.8589137   0.8653533
   0.9004217   0.8879305   0.8974875   0.8764110   0.8789677   0.8649509
   0.8860729   0.8606096   0.8976324   0.9069090   0.9052737   0.8948663
   0.8827167   0.8990315   0.8715083   0.9168102   0.9122991   0.8614716
   0.8909113   0.8643191   0.8758882   0.8956249   0.8967118   0.8954873
   0.8450421   0.8646168   0.8506487   0.8790489   0.8675294   0.8925331
   0.8793010   0.8993584   0.8528058   0.8484507   0.8410255   0.8477030
   0.8828677   0.9107418   0.8537756   0.8936292   0.8582170   0.8393741
   0.8533491   0.8351678   0.8622656   0.8693467   0.8877452   0.8836039
   0.8936348   0.8741720   0.8784992   0.8751117   0.9005521   0.8687152
   0.9077828   0.8656194   0.8933881   0.8867860   0.8974887   0.8956779
   0.8368310   0.8556920   0.8360664   0.8571702  24.8918321  24.8168397
  24.8769334  24.8884297  24.9339514  24.9393517  24.8847892  24.9242418
  24.9421705  24.7133904  24.9302768  24.9348300  24.9216535  24.9565082
  24.8882660  24.8725666  24.9476677  24.7052079  24.8834981  24.7109012
  24.8940174  24.8810654  24.8654476  24.8840227   7.1882537   7.1293692
   7.1888098   7.1101789   7.1133816   7.1064978   7.1113038   7.0962135
   7.1878842   7.1250244   7.1831983   7.1364955   7.1724529   7.1085328
   7.1717774   7.1090247   7.1853663   7.1786122   7.1786044   7.1920364
   7.1164221   7.1947292   7.1249999   7.1836226   8.6659483   8.6971472
   8.6201307   8.6079278   8.6530606   8.6428787   8.6648691   8.6662938
   8.3896204   8.4305957   8.4048447   8.3979602   8.4164388   8.4563889
   8.4566965   8.4614874   8.4529668   8.4603846   8.4241917   8.4470541
   8.4598056   8.4308561   8.4430312   8.4424561   8.4246236   8.4596081
   8.4617276   8.4636412   8.3801862   8.4050236   8.4007683   8.3872057
   8.4036562   8.4489518   8.4199062   8.4151523   8.4463674   8.4717578
   8.4481165   8.4726185   8.4731978   8.4842378   8.4404634   8.4683595
   8.4736215   8.4410274   8.4525423   8.4407290   8.4414536   8.4921128
   8.4993322   8.4837473   8.4067066   8.4153582   8.4176707   8.4115964
   8.4655919   8.5026377   8.4794463   8.4768618   8.4881429   8.5207598
   8.5037597   8.5192258   8.5272917   8.5272988   8.4892337   8.5326989
   8.5132581   8.4812729   8.4795484   8.4851991   8.4965659   8.5324243
   8.5393764   8.5269649   8.4521599   8.4620352   8.4860988   8.4697451
   8.4331939   8.4773121   8.4582387   8.4421264   8.4721818   8.4963777
   8.4697238   8.4989332   8.5003948   8.5039550   8.4648322   8.4913764
   8.5006146   8.4721488   8.4902465   8.4700892   8.4639281   8.5093039
   8.5033944   8.5024718   8.4407259   8.4543518   8.4653963   8.4478249
   8.3747860   8.3704216   8.1095362   8.1929937   9.4482851   9.4434480
   9.4671453   9.4788794   9.4396749   9.4102282   9.3923686   9.4045995
   5.4430577   5.4730139   5.4602503   5.4628727   6.2470428   6.2432719
   6.2458328   6.2467048   6.2416004   6.2415494   6.2425365   6.2439921
   6.2340419   6.2454290   6.2399994   6.2387448   6.2379158   6.2458129
   6.2426617   6.2490258   6.2420732   6.2456206   6.2379532   6.2399818
   5.4508291   5.4525857   5.4672873   5.4700173   5.4445971   5.4706279
   5.4279974   5.4448919   5.4602838   5.4502629   5.4611411   5.4352409
   5.4542402   5.4706814   5.4575313   5.4626589   5.9000287   5.8574837
   5.8966789   5.8674806   5.8494025   5.8526056   5.8502991   5.8608439
   5.8938743   5.8698408   5.8943504   5.8615062   5.8756630   5.8517793
   5.8801466   5.8513236   5.8890219   5.8955820   5.8994620   5.8835527
   5.8578714   5.8917249   5.8564056   5.8966466   5.9336368   5.8937038
   5.9178834   5.8884228   5.9038796   5.9261395   5.9127360   5.9285473
   5.8805991   5.9062366   5.8863298   5.9164270   5.8938370   5.9286632
   5.9015232   5.9326086   5.8921255   5.8917961   5.8896441   5.8861063
   5.9106222   5.9351256   5.8882693   5.9198296   6.2612795   6.2511629
   6.2517623   6.2575756   6.2443629   6.2419365   6.2516307   6.2460825
   6.2483434   6.2486748   6.2499444   6.2501074   6.2417507   6.2511531
   6.2495382   6.2504277   6.2544286   6.2514262   6.2437139   6.2538435
   6.2585332   6.2499771   6.2589275   6.2568883   5.4583096   5.4626989
   5.4747425   5.4564582   5.4627367   5.4527230   5.4506894   5.4676713
   5.4566885   5.4263364   5.4794676   5.4394006   5.4598438   5.4594990
   5.4628731   5.4470800   5.4650304   5.4420769   5.4634571   5.4311112
   5.4641310   5.4631530   5.4729372   5.4490791   5.4730929   5.4623349
   5.4368355   5.4685358   6.2595865   6.2438043   6.2520328   6.2514188
   5.9271061   5.8769294   5.9230842   5.8665093   5.8717634   5.8773845
   5.8971222   5.8977042   5.9304542   5.8760869   5.9342582   5.8886340
   5.9203738   5.8718378   5.9299014   5.8821077   5.9365396   5.9243238
   5.9304282   5.9166734
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1192936  -0.0039925  -0.1498850  -0.0026881  -0.0019487  -0.0591528
  -0.0020443  -0.0723437  -0.0877641  -0.0623426  -0.0278911  -0.0534291
   0.0023366  -0.0515090  -0.0012838  -0.0412968  -0.0019966  -0.0826912
   0.0006460  -0.0597484  -0.0022479   0.0035871   0.0009712  -0.0003453
  -0.0460861   0.0011690  -0.0981245   0.0019159  -0.0005127   0.0001176
  -0.0003671   0.0001814   0.0009946   0.0009295   0.0013290   0.0012419
   0.0001895   0.0013168   0.0002161   0.0022310  -0.0001066   0.0013468
  -0.0000143   0.0017759  -0.0002903   0.0005455   0.0003009   0.0002313
   0.0008974  -0.0000783   0.0008367  -0.0003393  -0.0000173   0.0004097
  -0.0000767   0.0009037  -0.0003325   0.0000043  -0.0005743  -0.0000485
   0.0013671   0.0000659   0.0014158  -0.0000416   0.0003294   0.0000571
   0.0003042  -0.0002851   0.0003096   0.0016903   0.0011583   0.0014234
   0.0010815  -0.0003096   0.0009512  -0.0002464   0.0002154   0.0064197
   0.0003654   0.0062466   0.0065541   0.0055756   0.0049130   0.0056839
   0.0003717   0.0045112   0.0005124   0.0045807   0.0000849   0.0072984
   0.0001560   0.0066507   0.0003349  -0.0002877   0.0002929  -0.0002313
   0.0060993   0.0006060   0.0071116   0.0003991   1.4044187   3.2695228
   1.3163890   1.2853600   0.7848756   1.7398919   1.3846745   1.7273557
   1.8296599   4.2053768   0.8787523   1.8061956   1.6043787   0.8169909
   1.4882310   1.3626276   0.8458334   4.2128360   3.7472614   4.2088492
   1.3556004   1.2854231  -1.3599827   1.3406464  -0.0036655  -0.2377881
  -0.0025060  -0.2323546  -0.2074057  -0.2674489  -0.2549468  -0.2811678
  -0.0043066  -0.2191461   0.0028054  -0.2292630  -0.0158835  -0.2306259
  -0.0212924  -0.2470885  -0.0063170   0.0002112  -0.0124580   0.0026984
  -0.2583653   0.0005682  -0.2116089  -0.0011432   0.1658198  -0.1274300
  -0.4007788  -0.4493338  -0.2853421   0.2454040   0.1126718   0.1848000
  -0.0174525   0.0024995  -0.0088994  -0.0198404  -0.0246113  -0.0231313
  -0.0243528  -0.0094463  -0.0227105   0.0533057  -0.0245832  -0.0283046
  -0.0266582  -0.0194007  -0.0438401  -0.0266331  -0.0150590   0.0881601
   0.0215274   0.0682651  -0.0110789  -0.0252907   0.0176888  -0.0106558
  -0.0180157   0.0181522  -0.0227647  -0.0262017  -0.0029893  -0.0251437
  -0.0316895  -0.0193532  -0.0239136   0.1148465  -0.0141970  -0.0407802
  -0.0251714  -0.0039478  -0.0161258  -0.0351521  -0.0208648   0.0861005
   0.0175747   0.0810499  -0.0153482  -0.0141580   0.0259028  -0.0130935
  -0.0382580  -0.0097657  -0.0351840  -0.0133100  -0.0235699  -0.0359136
  -0.0526774  -0.0299426  -0.0493386   0.1437751  -0.0053374  -0.0295648
  -0.0632632  -0.0154166  -0.0903287  -0.0746604  -0.0058298   0.1241894
  -0.0035932   0.1431049  -0.0649554  -0.0541259   0.0688326  -0.0280596
   0.0016616  -0.0051561  -0.0243984  -0.0518858  -0.0113946  -0.0333284
  -0.0549317  -0.0185797  -0.0235223   0.0852404  -0.0177976  -0.0386293
  -0.0343235  -0.0117313  -0.0283711  -0.0407499  -0.0091454   0.0821168
   0.0176762   0.0935568   0.0093948  -0.0019430   0.0256912  -0.0129227
   1.2627807   1.2017839   1.6626705   1.5414144   0.2082336  -0.2052386
  -0.1695939  -0.1568056  -0.3044902  -0.2420369  -0.3068612  -0.2521818
  -0.0068040   0.0037450  -0.0037706  -0.0059312   0.0030119   0.0207900
  -0.0091314   0.0111614   0.0093290   0.0170377   0.0184952   0.0203147
   0.0013302   0.0150894  -0.0030373   0.0157409  -0.0076049   0.0282998
  -0.0100274   0.0189133  -0.0025390   0.0012817   0.0004908  -0.0011733
   0.0015980  -0.0096474   0.0027454   0.0049561  -0.0029300  -0.0045366
  -0.0040077  -0.0022614  -0.0000597  -0.0085661  -0.0034812  -0.0031195
  -0.0014807   0.0002191  -0.0004442  -0.0008848   0.0016151  -0.0437465
   0.0023662  -0.0469498  -0.0321529  -0.0505482  -0.0520112  -0.0571379
  -0.0020718  -0.0450991  -0.0000934  -0.0392923  -0.0017848  -0.0581800
  -0.0026472  -0.0611296  -0.0016975  -0.0023029  -0.0047199   0.0022725
  -0.0597125  -0.0011645  -0.0504743  -0.0011706  -0.0010620  -0.0444821
  -0.0007588  -0.0537273   0.0063698  -0.0040376   0.0032510  -0.0002861
  -0.0524561  -0.0018106  -0.0530004  -0.0007539  -0.0295430   0.0009955
  -0.0409197  -0.0024642  -0.0505025  -0.0542251  -0.0506399  -0.0497214
  -0.0580685   0.0023242  -0.0501332   0.0031821  -0.0095320   0.0245349
  -0.0026045   0.0265353  -0.0066462  -0.0020279   0.0005291  -0.0029987
   0.0258874   0.0086452   0.0285748  -0.0100661   0.0205276  -0.0036018
   0.0240102   0.0049406   0.0288922   0.0351160   0.0320185   0.0279760
   0.0184231  -0.0085044   0.0295782  -0.0094881  -0.0056799  -0.0032375
   0.0035974  -0.0018599   0.0037962   0.0001198   0.0027577  -0.0050064
   0.0075033   0.0032512   0.0044120   0.0067428   0.0055011  -0.0077048
   0.0063045   0.0004529   0.0006186   0.0027919   0.0043005   0.0045666
  -0.0007912   0.0016065   0.0031813   0.0006272  -0.0020761   0.0004079
  -0.0014343   0.0070302   0.0270134  -0.0032854   0.0180111   0.0081355
   0.0028626  -0.1220965   0.0017820  -0.1287031  -0.1255099  -0.1120204
  -0.0959204  -0.1130822  -0.0032624  -0.0899802   0.0001113  -0.0849050
  -0.0029963  -0.1464183  -0.0035439  -0.1266773  -0.0032007   0.0061341
  -0.0069700   0.0040137
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1085.36 TCPU     1068.86
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1094.85 TCPU     1078.26
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1097.14 TCPU     1080.53
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980348530   1455.9980040623
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1101.92 TCPU     1085.28
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  44 ETOT(AU) -4.791870892790E+04 DETOT -7.19E-04 tst  1.29E-03 PX  7.43E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1103.06 TCPU     1086.42
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1108.17 TCPU     1091.45
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2085925E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5632215E-01 AU
 DIRECT ENERGY BAND GAP:  -1.2988 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1898645E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1948452E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8060 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1108.17 TCPU     1091.45
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1108.32 TCPU     1091.59
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1109.25 TCPU     1092.52
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1109.25 TCPU     1092.52
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8651422   5.9200664   5.8669355   5.9272530   5.9945226   5.9697738
   6.0025841   5.9742614   5.9741975   5.9770706   5.9806566   5.9796749
   6.0004068   5.9737368   6.0059620   5.9697245   6.0038290   5.9739446
   5.9954458   5.9786013   5.9942247   5.9996865   6.0016811   5.9905689
   5.9751455   5.9970022   5.9672595   6.0022828   0.9150968   0.8625600
   0.9028031   0.8874264   0.8649710   0.8570232   0.8590094   0.8653773
   0.9004249   0.8880706   0.8974610   0.8766269   0.8788628   0.8649417
   0.8859821   0.8606022   0.8975409   0.9069109   0.9051776   0.8949017
   0.8827006   0.8990495   0.8715171   0.9167794   0.9122437   0.8614430
   0.8909307   0.8643627   0.8759390   0.8955277   0.8967158   0.8954061
   0.8450261   0.8645408   0.8506551   0.8789472   0.8677569   0.8925266
   0.8794691   0.8993229   0.8528100   0.8485643   0.8410418   0.8477849
   0.8828235   0.9106696   0.8538163   0.8936491   0.8582125   0.8393869
   0.8533604   0.8352114   0.8623821   0.8693464   0.8878001   0.8835721
   0.8936515   0.8743647   0.8785320   0.8753249   0.9004825   0.8687402
   0.9077045   0.8656357   0.8932938   0.8867757   0.8973902   0.8956575
   0.8368662   0.8556879   0.8360545   0.8571599  24.8918079  24.8168368
  24.8768406  24.8884074  24.9338574  24.9392289  24.8847248  24.9241623
  24.9420723  24.7133722  24.9302461  24.9347756  24.9215843  24.9563756
  24.8883554  24.8725308  24.9475543  24.7052989  24.8833765  24.7109066
  24.8938923  24.8810312  24.8655063  24.8839317   7.1882219   7.1293782
   7.1887462   7.1102574   7.1135372   7.1065369   7.1115115   7.0962300
   7.1878415   7.1257856   7.1831879   7.1371700   7.1720802   7.1084382
   7.1713747   7.1089508   7.1848964   7.1786473   7.1781323   7.1920301
   7.1164693   7.1946978   7.1250258   7.1836388   8.6659824   8.6966151
   8.6200937   8.6078016   8.6529673   8.6429673   8.6652990   8.6663425
   8.3896243   8.4305021   8.4048456   8.3980310   8.4164719   8.4563943
   8.4566722   8.4613976   8.4529845   8.4604740   8.4241918   8.4471396
   8.4598404   8.4309090   8.4430648   8.4424891   8.4246136   8.4596876
   8.4616308   8.4636373   8.3803370   8.4049970   8.4007668   8.3872231
   8.4036911   8.4488903   8.4198966   8.4152089   8.4463899   8.4717512
   8.4481654   8.4725263   8.4732433   8.4842698   8.4404693   8.4682847
   8.4736621   8.4410608   8.4526185   8.4407512   8.4414823   8.4921049
   8.4992812   8.4837654   8.4068069   8.4153736   8.4176682   8.4115888
   8.4656282   8.5025702   8.4794405   8.4768909   8.4881246   8.5207890
   8.5036899   8.5191376   8.5272948   8.5273056   8.4892712   8.5326171
   8.5133128   8.4813292   8.4796086   8.4852199   8.4966172   8.5325472
   8.5392566   8.5269464   8.4523223   8.4620689   8.4860482   8.4697943
   8.4332689   8.4772756   8.4582403   8.4421142   8.4721867   8.4964247
   8.4697321   8.4989127   8.5004137   8.5039910   8.4648363   8.4913434
   8.5005937   8.4721770   8.4903082   8.4701121   8.4639370   8.5093124
   8.5034007   8.5024485   8.4408213   8.4543567   8.4653507   8.4478355
   8.3742680   8.3699783   8.1094865   8.1928880   9.4483964   9.4430006
   9.4670952   9.4789098   9.4395306   9.4102606   9.3924263   9.4046260
   5.4430681   5.4729843   5.4602645   5.4628357   6.2470670   6.2433071
   6.2458494   6.2467462   6.2416459   6.2415524   6.2425482   6.2440237
   6.2340418   6.2453946   6.2400079   6.2387685   6.2379280   6.2458230
   6.2426827   6.2490124   6.2420903   6.2456054   6.2379452   6.2399833
   5.4508338   5.4525594   5.4672709   5.4699232   5.4447102   5.4706159
   5.4281199   5.4448519   5.4602679   5.4502808   5.4610775   5.4353046
   5.4542128   5.4706576   5.4575377   5.4626452   5.8999636   5.8575069
   5.8966527   5.8674435   5.8495184   5.8525770   5.8504230   5.8607860
   5.8938420   5.8700985   5.8942845   5.8617919   5.8755597   5.8517969
   5.8800881   5.8513238   5.8888819   5.8956202   5.8993201   5.8836141
   5.8578947   5.8917512   5.8564233   5.8966441   5.9335965   5.8936718
   5.9179234   5.8884929   5.9039871   5.9260284   5.9127732   5.9284448
   5.8806284   5.9061965   5.8863638   5.9163677   5.8940835   5.9286313
   5.9017401   5.9325371   5.8920993   5.8919406   5.8895928   5.8862501
   5.9105401   5.9350611   5.8882858   5.9198356   6.2612619   6.2511710
   6.2517597   6.2575694   6.2443890   6.2419396   6.2516047   6.2460902
   6.2483448   6.2486876   6.2499578   6.2501499   6.2417588   6.2511490
   6.2494978   6.2504302   6.2544317   6.2514137   6.2437341   6.2538367
   6.2585305   6.2500109   6.2589303   6.2569003   5.4582671   5.4626748
   5.4747418   5.4564229   5.4627695   5.4527045   5.4507275   5.4675906
   5.4566992   5.4264409   5.4794171   5.4395060   5.4598211   5.4595049
   5.4628378   5.4470745   5.4649618   5.4420430   5.4633520   5.4311287
   5.4640875   5.4631015   5.4729449   5.4490951   5.4731044   5.4622866
   5.4368304   5.4684112   6.2595071   6.2438214   6.2520071   6.2514138
   5.9270496   5.8769002   5.9230831   5.8665718   5.8720527   5.8773672
   5.8972274   5.8975753   5.9304381   5.8765796   5.9342384   5.8891334
   5.9202587   5.8719073   5.9297404   5.8821031   5.9362836   5.9243424
   5.9301674   5.9166897
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1194563  -0.0037714  -0.1504197  -0.0024396  -0.0019547  -0.0590687
  -0.0020458  -0.0721748  -0.0871836  -0.0624316  -0.0274278  -0.0533606
   0.0022203  -0.0509997  -0.0013089  -0.0405773  -0.0022207  -0.0824145
   0.0004229  -0.0594521  -0.0024401   0.0035260   0.0006464  -0.0003659
  -0.0458860   0.0010549  -0.0982502   0.0017776  -0.0005101   0.0001247
  -0.0003675   0.0001927   0.0010194   0.0009293   0.0013390   0.0012440
   0.0001804   0.0013447   0.0002158   0.0022693  -0.0001241   0.0013500
  -0.0000323   0.0017857  -0.0003112   0.0005484   0.0002756   0.0002297
   0.0009118  -0.0000865   0.0008433  -0.0003510  -0.0000259   0.0004213
  -0.0000879   0.0009187  -0.0003330  -0.0000150  -0.0005749  -0.0000641
   0.0013741   0.0000471   0.0014189  -0.0000599   0.0003605   0.0000532
   0.0003299  -0.0002949   0.0003141   0.0016920   0.0011616   0.0014238
   0.0010949  -0.0003094   0.0009610  -0.0002470   0.0002176   0.0064352
   0.0003675   0.0062612   0.0065482   0.0055873   0.0048969   0.0056809
   0.0003619   0.0045180   0.0005050   0.0045681   0.0000762   0.0073027
   0.0001462   0.0066529   0.0003352  -0.0002886   0.0002902  -0.0002318
   0.0061104   0.0005900   0.0071451   0.0003806   1.4045454   3.2692301
   1.3149283   1.2861432   0.7840090   1.7399159   1.3849962   1.7270691
   1.8296064   4.2054137   0.8771576   1.8057094   1.6046271   0.8174843
   1.4877811   1.3623072   0.8457459   4.2126902   3.7468747   4.2087986
   1.3567564   1.2854213  -1.3592561   1.3406440  -0.0037968  -0.2375643
  -0.0026364  -0.2321237  -0.2071234  -0.2672846  -0.2545601  -0.2810998
  -0.0042741  -0.2168456   0.0026520  -0.2272514  -0.0169630  -0.2310260
  -0.0224733  -0.2475226  -0.0074485   0.0001893  -0.0134442   0.0026850
  -0.2582124   0.0005156  -0.2112412  -0.0011580   0.1659581  -0.1292151
  -0.4007989  -0.4497247  -0.2856540   0.2447196   0.1163198   0.1850693
  -0.0174636   0.0023370  -0.0088180  -0.0198001  -0.0246558  -0.0231567
  -0.0242662  -0.0094390  -0.0227240   0.0534150  -0.0245946  -0.0282911
  -0.0266468  -0.0193488  -0.0438993  -0.0265485  -0.0150626   0.0879499
   0.0213912   0.0682417  -0.0111228  -0.0253039   0.0176179  -0.0107314
  -0.0180584   0.0180388  -0.0227381  -0.0262207  -0.0028977  -0.0251146
  -0.0316065  -0.0193871  -0.0238162   0.1147766  -0.0140833  -0.0409700
  -0.0251725  -0.0039694  -0.0161733  -0.0352318  -0.0208656   0.0861606
   0.0175233   0.0810819  -0.0153242  -0.0141714   0.0258110  -0.0130673
  -0.0382359  -0.0098414  -0.0351460  -0.0133278  -0.0236316  -0.0358918
  -0.0525530  -0.0301585  -0.0492815   0.1437269  -0.0051404  -0.0296031
  -0.0632413  -0.0154695  -0.0905825  -0.0746943  -0.0057420   0.1241827
  -0.0039683   0.1432314  -0.0649959  -0.0541981   0.0687171  -0.0280084
   0.0016352  -0.0052071  -0.0243251  -0.0521376  -0.0113827  -0.0332976
  -0.0552637  -0.0186069  -0.0234987   0.0852250  -0.0177446  -0.0387868
  -0.0342945  -0.0117277  -0.0281304  -0.0407099  -0.0091255   0.0821079
   0.0176312   0.0935726   0.0093564  -0.0019072   0.0256100  -0.0129250
   1.2631192   1.2024641   1.6627769   1.5415530   0.2077998  -0.2064867
  -0.1696140  -0.1558613  -0.3042641  -0.2420631  -0.3069614  -0.2532553
  -0.0068393   0.0037804  -0.0037797  -0.0059353   0.0030198   0.0209071
  -0.0091000   0.0113103   0.0094633   0.0170569   0.0186078   0.0203432
   0.0012387   0.0152417  -0.0030897   0.0158460  -0.0077132   0.0284217
  -0.0101318   0.0191134  -0.0025715   0.0011794   0.0003836  -0.0011870
   0.0015394  -0.0096424   0.0027113   0.0050363  -0.0029544  -0.0045358
  -0.0039816  -0.0022483  -0.0000494  -0.0085856  -0.0034833  -0.0031297
  -0.0015236   0.0002139  -0.0004430  -0.0008972   0.0015879  -0.0438090
   0.0023320  -0.0470634  -0.0321772  -0.0505308  -0.0520168  -0.0571881
  -0.0019736  -0.0449178  -0.0000821  -0.0391987  -0.0018021  -0.0582726
  -0.0026173  -0.0613047  -0.0018334  -0.0022960  -0.0047514   0.0022771
  -0.0598864  -0.0010544  -0.0505832  -0.0010455  -0.0009416  -0.0446082
  -0.0006065  -0.0539227   0.0063215  -0.0040484   0.0032459  -0.0003219
  -0.0525930  -0.0017568  -0.0530807  -0.0006745  -0.0294159   0.0010098
  -0.0407759  -0.0023624  -0.0505691  -0.0541205  -0.0506455  -0.0495924
  -0.0582289   0.0022965  -0.0502638   0.0031708  -0.0097233   0.0247040
  -0.0027685   0.0266968  -0.0066342  -0.0020967   0.0005258  -0.0030856
   0.0260992   0.0085167   0.0287329  -0.0102393   0.0206457  -0.0036624
   0.0240919   0.0048360   0.0289322   0.0351882   0.0320191   0.0280907
   0.0186182  -0.0084785   0.0297384  -0.0094750  -0.0056829  -0.0032430
   0.0035691  -0.0018749   0.0037790   0.0001176   0.0027052  -0.0050112
   0.0075175   0.0032335   0.0044350   0.0067565   0.0055302  -0.0077261
   0.0063519   0.0004108   0.0006314   0.0028685   0.0043201   0.0045726
  -0.0007376   0.0016151   0.0031995   0.0006067  -0.0021002   0.0004074
  -0.0014385   0.0070525   0.0272369  -0.0034760   0.0181490   0.0080075
   0.0028381  -0.1223057   0.0017323  -0.1288815  -0.1251219  -0.1122228
  -0.0955187  -0.1130372  -0.0031119  -0.0897771   0.0001740  -0.0844099
  -0.0029181  -0.1463824  -0.0034262  -0.1266449  -0.0033221   0.0060993
  -0.0070546   0.0040089
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1109.32 TCPU     1092.57
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1118.81 TCPU     1101.97
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1121.10 TCPU     1104.25
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980347777   1455.9980040517
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1125.87 TCPU     1108.99
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  45 ETOT(AU) -4.791870965432E+04 DETOT -7.26E-04 tst  1.45E-03 PX  7.61E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1127.01 TCPU     1110.13
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1132.11 TCPU     1115.15
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2088973E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5572398E-01 AU
 DIRECT ENERGY BAND GAP:  -1.2742 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1901241E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1899594E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7856 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1132.12 TCPU     1115.15
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1132.26 TCPU     1115.29
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1133.20 TCPU     1116.22
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1133.20 TCPU     1116.22
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8652022   5.9200790   5.8669379   5.9272536   5.9945170   5.9697902
   6.0025684   5.9742884   5.9743112   5.9770387   5.9807171   5.9796743
   6.0003813   5.9740052   6.0059140   5.9700015   6.0037092   5.9739415
   5.9953786   5.9785866   5.9941100   5.9997054   6.0015346   5.9905984
   5.9751656   5.9970120   5.9672594   6.0022782   0.9150375   0.8626058
   0.9028012   0.8873826   0.8650612   0.8570195   0.8591058   0.8654006
   0.9004278   0.8882166   0.8974336   0.8768473   0.8787552   0.8649321
   0.8858884   0.8605947   0.8974411   0.9069124   0.9050720   0.8949378
   0.8826835   0.8990695   0.8715275   0.9167480   0.9121875   0.8614140
   0.8909522   0.8644068   0.8759914   0.8954216   0.8967198   0.8953162
   0.8450095   0.8644628   0.8506615   0.8788410   0.8679907   0.8925202
   0.8796430   0.8992863   0.8528140   0.8486785   0.8410587   0.8478686
   0.8827773   0.9105956   0.8538578   0.8936690   0.8582076   0.8394001
   0.8533718   0.8352553   0.8625002   0.8693470   0.8878541   0.8835396
   0.8936689   0.8745643   0.8785648   0.8755430   0.9004116   0.8687658
   0.9076231   0.8656510   0.8931932   0.8867657   0.8972846   0.8956368
   0.8368998   0.8556840   0.8360436   0.8571495  24.8917827  24.8168343
  24.8767496  24.8883864  24.9337656  24.9391065  24.8846596  24.9240895
  24.9419772  24.7133533  24.9302183  24.9347300  24.9215145  24.9562425
  24.8884525  24.8724968  24.9474407  24.7053896  24.8832554  24.7109105
  24.8937655  24.8809972  24.8655650  24.8838416   7.1881878   7.1293859
   7.1886804   7.1103366   7.1136967   7.1065742   7.1117241   7.0962474
   7.1877969   7.1265638   7.1831765   7.1378621   7.1716965   7.1083449
   7.1709609   7.1088782   7.1843902   7.1786829   7.1776262   7.1920244
   7.1165181   7.1946652   7.1250501   7.1836558   8.6660157   8.6960806
   8.6200591   8.6076923   8.6528746   8.6430537   8.6657264   8.6663894
   8.3896283   8.4304111   8.4048459   8.3981017   8.4165066   8.4564000
   8.4566453   8.4613076   8.4530022   8.4605644   8.4241910   8.4472304
   8.4598762   8.4309632   8.4431036   8.4425216   8.4246026   8.4597689
   8.4615275   8.4636328   8.3804866   8.4049697   8.4007646   8.3872408
   8.4037273   8.4488313   8.4198866   8.4152648   8.4464112   8.4717422
   8.4482129   8.4724344   8.4732896   8.4843034   8.4404741   8.4682167
   8.4737041   8.4410940   8.4526944   8.4407745   8.4415111   8.4920970
   8.4992280   8.4837823   8.4069082   8.4153887   8.4176647   8.4115808
   8.4656636   8.5025028   8.4794344   8.4769194   8.4881058   8.5208167
   8.5036148   8.5190516   8.5272964   8.5273125   8.4893081   8.5325366
   8.5133697   8.4813897   8.4796774   8.4852409   8.4966690   8.5326711
   8.5391344   8.5269295   8.4524887   8.4621035   8.4859969   8.4698431
   8.4333452   8.4772404   8.4582405   8.4421066   8.4721911   8.4964721
   8.4697441   8.4988953   8.5004332   8.5040268   8.4648397   8.4913142
   8.5005702   8.4722045   8.4903736   8.4701358   8.4639460   8.5093196
   8.5034068   8.5024252   8.4409156   8.4543617   8.4653043   8.4478447
   8.3737459   8.3695388   8.1094443   8.1927774   9.4485038   9.4425837
   9.4670429   9.4789376   9.4393708   9.4102938   9.3924880   9.4046641
   5.4430781   5.4729552   5.4602792   5.4627992   6.2470918   6.2433428
   6.2458667   6.2467882   6.2416916   6.2415556   6.2425606   6.2440550
   6.2340423   6.2453611   6.2400161   6.2387920   6.2379411   6.2458326
   6.2427030   6.2489989   6.2421089   6.2455878   6.2379382   6.2399853
   5.4508392   5.4525324   5.4672536   5.4698316   5.4448271   5.4706047
   5.4282466   5.4448119   5.4602519   5.4502987   5.4610124   5.4353689
   5.4541868   5.4706325   5.4575444   5.4626316   5.8998961   5.8575301
   5.8966252   5.8674056   5.8496354   5.8525479   5.8505472   5.8607265
   5.8938083   5.8703630   5.8942165   5.8620851   5.8754554   5.8518148
   5.8800267   5.8513240   5.8887317   5.8956598   5.8991669   5.8836777
   5.8579188   5.8917794   5.8564428   5.8966418   5.9335556   5.8936399
   5.9179660   5.8885656   5.9040971   5.9259087   5.9128115   5.9283340
   5.8806582   5.9061554   5.8863967   5.9163065   5.8943381   5.9285986
   5.9019651   5.9324636   5.8920723   5.8920839   5.8895417   5.8863956
   5.9104562   5.9349941   5.8883041   5.9198413   6.2612427   6.2511791
   6.2517561   6.2575622   6.2444157   6.2419432   6.2515785   6.2460975
   6.2483461   6.2487008   6.2499711   6.2501908   6.2417681   6.2511450
   6.2494567   6.2504321   6.2544352   6.2514012   6.2437551   6.2538304
   6.2585278   6.2500457   6.2589342   6.2569125   5.4582238   5.4626508
   5.4747405   5.4563889   5.4628028   5.4526858   5.4507645   5.4675097
   5.4567106   5.4265478   5.4793663   5.4396164   5.4597988   5.4595114
   5.4628035   5.4470684   5.4648901   5.4420126   5.4632415   5.4311467
   5.4640450   5.4630499   5.4729540   5.4491131   5.4731164   5.4622337
   5.4368247   5.4682827   6.2594276   6.2438378   6.2519817   6.2514076
   5.9269912   5.8768703   5.9230807   5.8666353   5.8723453   5.8773512
   5.8973304   5.8974430   5.9304225   5.8770880   5.9342181   5.8896456
   5.9201430   5.8719803   5.9295747   5.8820966   5.9360105   5.9243614
   5.9298879   5.9167065
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1196123  -0.0035625  -0.1509351  -0.0022036  -0.0019617  -0.0589933
  -0.0020490  -0.0720065  -0.0865962  -0.0625153  -0.0269852  -0.0532970
   0.0021073  -0.0504655  -0.0013336  -0.0398543  -0.0024472  -0.0821448
   0.0002015  -0.0591698  -0.0026431   0.0034643   0.0003060  -0.0003861
  -0.0457005   0.0009446  -0.0983675   0.0016439  -0.0005076   0.0001317
  -0.0003680   0.0002037   0.0010441   0.0009293   0.0013483   0.0012458
   0.0001716   0.0013726   0.0002158   0.0023063  -0.0001409   0.0013528
  -0.0000494   0.0017947  -0.0003323   0.0005511   0.0002494   0.0002282
   0.0009256  -0.0000940   0.0008498  -0.0003620  -0.0000341   0.0004328
  -0.0000984   0.0009331  -0.0003333  -0.0000347  -0.0005754  -0.0000803
   0.0013805   0.0000289   0.0014214  -0.0000781   0.0003914   0.0000495
   0.0003548  -0.0003043   0.0003186   0.0016928   0.0011648   0.0014236
   0.0011075  -0.0003093   0.0009703  -0.0002476   0.0002198   0.0064499
   0.0003695   0.0062749   0.0065401   0.0055988   0.0048799   0.0056780
   0.0003525   0.0045222   0.0004982   0.0045536   0.0000685   0.0073059
   0.0001373   0.0066542   0.0003367  -0.0002892   0.0002887  -0.0002322
   0.0061210   0.0005749   0.0071774   0.0003631   1.4046649   3.2689729
   1.3135086   1.2869344   0.7831391   1.7399341   1.3853208   1.7267885
   1.8295493   4.2054536   0.8756091   1.8052507   1.6048645   0.8179732
   1.4874348   1.3619965   0.8456581   4.2125514   3.7464707   4.2087536
   1.3578707   1.2854195  -1.3585383   1.3406384  -0.0039348  -0.2373404
  -0.0027728  -0.2319004  -0.2068377  -0.2671270  -0.2541438  -0.2810280
  -0.0042480  -0.2145077   0.0024974  -0.2251803  -0.0180841  -0.2314229
  -0.0236996  -0.2479456  -0.0086722   0.0001668  -0.0145244   0.0026687
  -0.2580511   0.0004630  -0.2108882  -0.0011736   0.1660986  -0.1310590
  -0.4008088  -0.4500809  -0.2859593   0.2440423   0.1199024   0.1853257
  -0.0174746   0.0021813  -0.0087388  -0.0197600  -0.0246949  -0.0231820
  -0.0241850  -0.0094329  -0.0227382   0.0535305  -0.0246100  -0.0282710
  -0.0266333  -0.0192987  -0.0439470  -0.0264681  -0.0150655   0.0877394
   0.0212469   0.0682189  -0.0111657  -0.0253163   0.0175495  -0.0108046
  -0.0180996   0.0179290  -0.0227119  -0.0262397  -0.0028073  -0.0250854
  -0.0315243  -0.0194195  -0.0237237   0.1146979  -0.0139759  -0.0411517
  -0.0251746  -0.0039905  -0.0162180  -0.0353064  -0.0208673   0.0862163
   0.0174695   0.0811187  -0.0153018  -0.0141855   0.0257214  -0.0130413
  -0.0382220  -0.0099248  -0.0351098  -0.0133475  -0.0236928  -0.0358725
  -0.0524471  -0.0303769  -0.0492298   0.1436763  -0.0049515  -0.0296415
  -0.0632126  -0.0155188  -0.0908099  -0.0747276  -0.0056570   0.1241600
  -0.0043514   0.1433476  -0.0650232  -0.0542645   0.0686021  -0.0279584
   0.0016113  -0.0052594  -0.0242559  -0.0523769  -0.0113737  -0.0332664
  -0.0555801  -0.0186341  -0.0234739   0.0852107  -0.0176994  -0.0389383
  -0.0342685  -0.0117277  -0.0278892  -0.0406692  -0.0091039   0.0821049
   0.0175787   0.0935859   0.0093158  -0.0018731   0.0255293  -0.0129302
   1.2634735   1.2031495   1.6628721   1.5416955   0.2073730  -0.2077003
  -0.1696380  -0.1549394  -0.3040773  -0.2420840  -0.3070512  -0.2542878
  -0.0068709   0.0038154  -0.0037884  -0.0059380   0.0030269   0.0210160
  -0.0090700   0.0114530   0.0095866   0.0170760   0.0187041   0.0203696
   0.0011505   0.0153827  -0.0031390   0.0159390  -0.0078132   0.0285343
  -0.0102265   0.0193007  -0.0025974   0.0010799   0.0002803  -0.0011996
   0.0014842  -0.0096367   0.0026801   0.0051148  -0.0029759  -0.0045356
  -0.0039562  -0.0022356  -0.0000389  -0.0086024  -0.0034846  -0.0031393
  -0.0015657   0.0002091  -0.0004408  -0.0009094   0.0015606  -0.0438673
   0.0022979  -0.0471730  -0.0321966  -0.0505150  -0.0520073  -0.0572351
  -0.0018794  -0.0447161  -0.0000729  -0.0390861  -0.0018291  -0.0583590
  -0.0025964  -0.0614682  -0.0019848  -0.0022865  -0.0047968   0.0022805
  -0.0600494  -0.0009488  -0.0506890  -0.0009255  -0.0008263  -0.0447322
  -0.0004604  -0.0541098   0.0062714  -0.0040721   0.0032398  -0.0003670
  -0.0527206  -0.0017116  -0.0531531  -0.0006003  -0.0292749   0.0010225
  -0.0406081  -0.0022644  -0.0506354  -0.0540011  -0.0506500  -0.0494522
  -0.0583791   0.0022694  -0.0503887   0.0031593  -0.0099047   0.0248671
  -0.0029242   0.0268485  -0.0066204  -0.0021593   0.0005233  -0.0031657
   0.0262968   0.0083954   0.0288779  -0.0104037   0.0207502  -0.0037188
   0.0241593   0.0047355   0.0289719   0.0352441   0.0320176   0.0281903
   0.0188045  -0.0084540   0.0298901  -0.0094624  -0.0056853  -0.0032474
   0.0035420  -0.0018888   0.0037636   0.0001158   0.0026567  -0.0050154
   0.0075318   0.0032175   0.0044578   0.0067727   0.0055573  -0.0077464
   0.0063957   0.0003706   0.0006428   0.0029440   0.0043387   0.0045786
  -0.0006857   0.0016245   0.0032167   0.0005878  -0.0021231   0.0004067
  -0.0014429   0.0070741   0.0274481  -0.0036596   0.0182815   0.0078850
   0.0028137  -0.1225048   0.0016830  -0.1290458  -0.1247029  -0.1124201
  -0.0951052  -0.1129934  -0.0029675  -0.0895228   0.0002300  -0.0838803
  -0.0028560  -0.1463329  -0.0033231  -0.1266013  -0.0034665   0.0060605
  -0.0071649   0.0040023
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1133.27 TCPU     1116.28
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1142.75 TCPU     1125.67
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1145.04 TCPU     1127.95
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980347034   1455.9980040423
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1149.81 TCPU     1132.68
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  46 ETOT(AU) -4.791871038914E+04 DETOT -7.35E-04 tst  1.45E-03 PX  7.80E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1150.95 TCPU     1133.82
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1156.05 TCPU     1138.83
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2092032E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5510966E-01 AU
 DIRECT ENERGY BAND GAP:  -1.2492 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1903814E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1851173E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7655 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1156.06 TCPU     1138.84
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1156.20 TCPU     1138.98
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1157.16 TCPU     1139.93
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1157.16 TCPU     1139.93
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8652621   5.9200926   5.8669418   5.9272545   5.9945109   5.9698071
   6.0025513   5.9743159   5.9744276   5.9770073   5.9807780   5.9796726
   6.0003547   5.9742816   6.0058645   5.9702841   6.0035859   5.9739391
   5.9953104   5.9785722   5.9939887   5.9997258   6.0013770   5.9906290
   5.9751848   5.9970217   5.9672613   6.0022730   0.9149765   0.8626523
   0.9027991   0.8873374   0.8651529   0.8570163   0.8592030   0.8654232
   0.9004306   0.8883686   0.8974053   0.8770724   0.8786450   0.8649219
   0.8857916   0.8605869   0.8973327   0.9069135   0.9049563   0.8949749
   0.8826652   0.8990917   0.8715395   0.9167160   0.9121303   0.8613846
   0.8909759   0.8644517   0.8760453   0.8953062   0.8967237   0.8952169
   0.8449923   0.8643829   0.8506678   0.8787301   0.8682308   0.8925139
   0.8798229   0.8992485   0.8528175   0.8487933   0.8410765   0.8479540
   0.8827289   0.9105198   0.8539001   0.8936889   0.8582022   0.8394137
   0.8533834   0.8352991   0.8626200   0.8693485   0.8879075   0.8835064
   0.8936871   0.8747709   0.8785977   0.8757661   0.9003396   0.8687920
   0.9075384   0.8656653   0.8930859   0.8867557   0.8971713   0.8956157
   0.8369319   0.8556802   0.8360335   0.8571388  24.8917566  24.8168323
  24.8766602  24.8883664  24.9336763  24.9389845  24.8845935  24.9240235
  24.9418851  24.7133336  24.9301934  24.9346936  24.9214441  24.9561089
  24.8885570  24.8724644  24.9473270  24.7054800  24.8831352  24.7109131
  24.8936371  24.8809634  24.8656238  24.8837524   7.1881516   7.1293920
   7.1886123   7.1104165   7.1138600   7.1066097   7.1119412   7.0962656
   7.1877502   7.1273587   7.1831640   7.1385717   7.1713021   7.1082527
   7.1705363   7.1088070   7.1838470   7.1787193   7.1770856   7.1920192
   7.1165683   7.1946314   7.1250728   7.1836735   8.6660483   8.6955440
   8.6200268   8.6076005   8.6527825   8.6431381   8.6661510   8.6664347
   8.3896324   8.4303226   8.4048454   8.3981722   8.4165430   8.4564059
   8.4566159   8.4612176   8.4530198   8.4606558   8.4241894   8.4473265
   8.4599132   8.4310189   8.4431473   8.4425536   8.4245904   8.4598518
   8.4614179   8.4636275   8.3806350   8.4049415   8.4007615   8.3872586
   8.4037649   8.4487748   8.4198760   8.4153201   8.4464315   8.4717308
   8.4482592   8.4723430   8.4733367   8.4843387   8.4404778   8.4681559
   8.4737476   8.4411269   8.4527698   8.4407990   8.4415400   8.4920890
   8.4991726   8.4837982   8.4070105   8.4154032   8.4176601   8.4115723
   8.4656981   8.5024355   8.4794278   8.4769474   8.4880866   8.5208426
   8.5035344   8.5189681   8.5272968   8.5273195   8.4893446   8.5324576
   8.5134290   8.4814545   8.4797548   8.4852621   8.4967212   8.5327961
   8.5390103   8.5269142   8.4526588   8.4621392   8.4859448   8.4698914
   8.4334229   8.4772064   8.4582393   8.4421037   8.4721949   8.4965198
   8.4697599   8.4988814   8.5004532   8.5040626   8.4648424   8.4912890
   8.5005440   8.4722313   8.4904426   8.4701605   8.4639552   8.5093255
   8.5034127   8.5024017   8.4410088   8.4543669   8.4652572   8.4478523
   8.3732197   8.3691031   8.1094099   8.1926615   9.4486070   9.4421993
   9.4669884   9.4789626   9.4391960   9.4103279   9.3925536   9.4047137
   5.4430878   5.4729267   5.4602946   5.4627633   6.2471171   6.2433791
   6.2458847   6.2468307   6.2417375   6.2415592   6.2425736   6.2440860
   6.2340436   6.2453282   6.2400241   6.2388151   6.2379550   6.2458416
   6.2427226   6.2489853   6.2421292   6.2455676   6.2379323   6.2399879
   5.4508452   5.4525049   5.4672356   5.4697427   5.4449481   5.4705942
   5.4283777   5.4447719   5.4602358   5.4503165   5.4609460   5.4354339
   5.4541618   5.4706061   5.4575515   5.4626182   5.8998260   5.8575535
   5.8965964   5.8673670   5.8497532   5.8525185   5.8506718   5.8606653
   5.8937732   5.8706344   5.8941461   5.8623859   5.8753503   5.8518331
   5.8799627   5.8513244   5.8885711   5.8957009   5.8990020   5.8837434
   5.8579438   5.8918097   5.8564642   5.8966394   5.9335142   5.8936081
   5.9180110   5.8886409   5.9042097   5.9257800   5.9128511   5.9282147
   5.8806883   5.9061132   5.8864286   5.9162434   5.8946009   5.9285651
   5.9021985   5.9323878   5.8920446   5.8922259   5.8894909   5.8865427
   5.9103705   5.9349246   5.8883243   5.9198467   6.2612219   6.2511874
   6.2517516   6.2575539   6.2444430   6.2419474   6.2515523   6.2461043
   6.2483472   6.2487143   6.2499842   6.2502300   6.2417786   6.2511412
   6.2494149   6.2504335   6.2544391   6.2513887   6.2437770   6.2538248
   6.2585251   6.2500815   6.2589393   6.2569248   5.4581797   5.4626270
   5.4747387   5.4563562   5.4628369   5.4526670   5.4508003   5.4674287
   5.4567228   5.4266572   5.4793152   5.4397321   5.4597769   5.4595187
   5.4627699   5.4470619   5.4648153   5.4419855   5.4631254   5.4311652
   5.4640035   5.4629983   5.4729644   5.4491332   5.4731290   5.4621758
   5.4368184   5.4681500   6.2593477   6.2438535   6.2519565   6.2514002
   5.9269310   5.8768398   5.9230771   5.8666997   5.8726413   5.8773364
   5.8974311   5.8973071   5.9304073   5.8776123   5.9341972   5.8901708
   5.9200272   5.8720569   5.9294044   5.8820884   5.9357197   5.9243808
   5.9295888   5.9167238
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1197623  -0.0033651  -0.1514320  -0.0019793  -0.0019698  -0.0589263
  -0.0020541  -0.0718386  -0.0860024  -0.0625939  -0.0265623  -0.0532382
   0.0019973  -0.0499063  -0.0013581  -0.0391273  -0.0026761  -0.0818816
  -0.0000182  -0.0589011  -0.0028576   0.0034020  -0.0000508  -0.0004059
  -0.0455293   0.0008382  -0.0984767   0.0015147  -0.0005052   0.0001385
  -0.0003686   0.0002145   0.0010687   0.0009294   0.0013567   0.0012475
   0.0001633   0.0014002   0.0002161   0.0023420  -0.0001571   0.0013553
  -0.0000654   0.0018030  -0.0003537   0.0005535   0.0002221   0.0002268
   0.0009387  -0.0001009   0.0008561  -0.0003722  -0.0000418   0.0004440
  -0.0001085   0.0009469  -0.0003333  -0.0000548  -0.0005758  -0.0000971
   0.0013864   0.0000113   0.0014236  -0.0000960   0.0004221   0.0000460
   0.0003789  -0.0003134   0.0003231   0.0016929   0.0011678   0.0014228
   0.0011194  -0.0003093   0.0009792  -0.0002484   0.0002219   0.0064638
   0.0003715   0.0062876   0.0065299   0.0056099   0.0048620   0.0056751
   0.0003435   0.0045238   0.0004919   0.0045372   0.0000618   0.0073080
   0.0001293   0.0066547   0.0003392  -0.0002895   0.0002883  -0.0002324
   0.0061311   0.0005607   0.0072086   0.0003464   1.4047773   3.2687502
   1.3121286   1.2877321   0.7822657   1.7399467   1.3856474   1.7265156
   1.8294889   4.2054962   0.8741044   1.8048212   1.6050912   0.8184571
   1.4871905   1.3616956   0.8455700   4.2124188   3.7460493   4.2087136
   1.3589432   1.2854177  -1.3578293   1.3406294  -0.0040798  -0.2371164
  -0.0029157  -0.2316845  -0.2065483  -0.2669759  -0.2536993  -0.2809527
  -0.0042283  -0.2121315   0.0023413  -0.2230492  -0.0192464  -0.2318166
  -0.0249706  -0.2483579  -0.0099924   0.0001436  -0.0157027   0.0026496
  -0.2578817   0.0004104  -0.2105493  -0.0011902   0.1662412  -0.1329589
  -0.4008093  -0.4504009  -0.2862581   0.2433721   0.1234218   0.1855696
  -0.0174856   0.0020322  -0.0086617  -0.0197201  -0.0247286  -0.0232071
  -0.0241090  -0.0094280  -0.0227531   0.0536522  -0.0246293  -0.0282441
  -0.0266178  -0.0192504  -0.0439836  -0.0263917  -0.0150678   0.0875289
   0.0210941   0.0681966  -0.0112077  -0.0253283   0.0174837  -0.0108757
  -0.0181396   0.0178227  -0.0226863  -0.0262584  -0.0027182  -0.0250561
  -0.0314429  -0.0194501  -0.0236356   0.1146108  -0.0138744  -0.0413249
  -0.0251774  -0.0040113  -0.0162600  -0.0353761  -0.0208699   0.0862680
   0.0174133   0.0811601  -0.0152808  -0.0142004   0.0256339  -0.0130155
  -0.0382158  -0.0100156  -0.0350755  -0.0133688  -0.0237532  -0.0358554
  -0.0523593  -0.0305970  -0.0491834   0.1436237  -0.0047700  -0.0296794
  -0.0631771  -0.0155644  -0.0910113  -0.0747605  -0.0055745   0.1241218
  -0.0047426   0.1434542  -0.0650382  -0.0543255   0.0684878  -0.0279096
   0.0015899  -0.0053128  -0.0241905  -0.0526033  -0.0113674  -0.0332348
  -0.0558810  -0.0186608  -0.0234479   0.0851974  -0.0176615  -0.0390836
  -0.0342456  -0.0117310  -0.0276479  -0.0406281  -0.0090808   0.0821076
   0.0175187   0.0935970   0.0092734  -0.0018404   0.0254489  -0.0129383
   1.2638431   1.2038396   1.6629562   1.5418426   0.2069532  -0.2088751
  -0.1696659  -0.1540394  -0.3039283  -0.2420998  -0.3071306  -0.2552796
  -0.0068993   0.0038500  -0.0037969  -0.0059393   0.0030333   0.0211169
  -0.0090414   0.0115898   0.0096994   0.0170952   0.0187850   0.0203942
   0.0010656   0.0155127  -0.0031857   0.0160204  -0.0079052   0.0286381
  -0.0103117   0.0194757  -0.0026167   0.0009832   0.0001807  -0.0012114
   0.0014322  -0.0096303   0.0026516   0.0051916  -0.0029945  -0.0045359
  -0.0039316  -0.0022231  -0.0000283  -0.0086168  -0.0034851  -0.0031482
  -0.0016070   0.0002048  -0.0004377  -0.0009215   0.0015332  -0.0439216
   0.0022637  -0.0472786  -0.0322112  -0.0505007  -0.0519832  -0.0572790
  -0.0017891  -0.0444938  -0.0000656  -0.0389545  -0.0018657  -0.0584392
  -0.0025846  -0.0616205  -0.0021521  -0.0022746  -0.0048567   0.0022829
  -0.0602022  -0.0008476  -0.0507917  -0.0008103  -0.0007158  -0.0448540
  -0.0003201  -0.0542890   0.0062196  -0.0041090   0.0032330  -0.0004219
  -0.0528394  -0.0016746  -0.0532178  -0.0005314  -0.0291200   0.0010335
  -0.0404165  -0.0021700  -0.0507014  -0.0538676  -0.0506534  -0.0493014
  -0.0585193   0.0022427  -0.0505080   0.0031475  -0.0100768   0.0250245
  -0.0030722   0.0269910  -0.0066050  -0.0022157   0.0005217  -0.0032392
   0.0264812   0.0082812   0.0290104  -0.0105596   0.0208411  -0.0037713
   0.0242125   0.0046388   0.0290113   0.0352845   0.0320141   0.0282755
   0.0189825  -0.0084309   0.0300336  -0.0094502  -0.0056872  -0.0032508
   0.0035159  -0.0019018   0.0037500   0.0001145   0.0026120  -0.0050189
   0.0075462   0.0032032   0.0044806   0.0067913   0.0055826  -0.0077657
   0.0064362   0.0003323   0.0006526   0.0030181   0.0043563   0.0045845
  -0.0006355   0.0016346   0.0032329   0.0005705  -0.0021446   0.0004060
  -0.0014475   0.0070950   0.0276478  -0.0038367   0.0184088   0.0077677
   0.0027895  -0.1226945   0.0016339  -0.1291965  -0.1242544  -0.1126123
  -0.0946807  -0.1129507  -0.0028290  -0.0892174   0.0002799  -0.0833161
  -0.0028094  -0.1462709  -0.0032342  -0.1265474  -0.0036344   0.0060178
  -0.0073019   0.0039941
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1157.23 TCPU     1139.98
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1166.81 TCPU     1149.47
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1169.09 TCPU     1151.75
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980346302   1455.9980040339
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1173.87 TCPU     1156.49
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  47 ETOT(AU) -4.791871113280E+04 DETOT -7.44E-04 tst  1.65E-03 PX  7.99E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1175.01 TCPU     1157.63
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1180.46 TCPU     1163.00
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2095084E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5447935E-01 AU
 DIRECT ENERGY BAND GAP:  -1.2237 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1906365E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1803095E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7454 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1180.47 TCPU     1163.01
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1180.62 TCPU     1163.15
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1181.55 TCPU     1164.08
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1181.55 TCPU     1164.08
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8653219   5.9201071   5.8669473   5.9272556   5.9945045   5.9698245
   6.0025329   5.9743438   5.9745466   5.9769765   5.9808394   5.9796699
   6.0003268   5.9745658   6.0058133   5.9705724   6.0034593   5.9739376
   5.9952412   5.9785581   5.9938608   5.9997476   6.0012080   5.9906608
   5.9752030   5.9970313   5.9672650   6.0022672   0.9149136   0.8626997
   0.9027969   0.8872909   0.8652459   0.8570136   0.8593011   0.8654450
   0.9004331   0.8885266   0.8973761   0.8773024   0.8785323   0.8649113
   0.8856917   0.8605791   0.8972151   0.9069142   0.9048300   0.8950128
   0.8826461   0.8991162   0.8715533   0.9166833   0.9120722   0.8613548
   0.8910017   0.8644975   0.8761007   0.8951810   0.8967276   0.8951079
   0.8449745   0.8643011   0.8506739   0.8786144   0.8684774   0.8925077
   0.8800089   0.8992095   0.8528204   0.8489088   0.8410952   0.8480413
   0.8826783   0.9104420   0.8539434   0.8937090   0.8581963   0.8394277
   0.8533951   0.8353430   0.8627415   0.8693509   0.8879600   0.8834726
   0.8937060   0.8749847   0.8786306   0.8759945   0.9002664   0.8688189
   0.9074505   0.8656787   0.8929716   0.8867458   0.8970500   0.8955942
   0.8369625   0.8556766   0.8360243   0.8571278  24.8917296  24.8168307
  24.8765725  24.8883471  24.9335893  24.9388628  24.8845264  24.9239648
  24.9417960  24.7133131  24.9301713  24.9346666  24.9213732  24.9559749
  24.8886682  24.8724337  24.9472131  24.7055704  24.8830161  24.7109144
  24.8935071  24.8809297  24.8656826  24.8836641   7.1881132   7.1293967
   7.1885418   7.1104972   7.1140270   7.1066432   7.1121625   7.0962847
   7.1877014   7.1281697   7.1831504   7.1392982   7.1708974   7.1081616
   7.1701017   7.1087368   7.1832666   7.1787563   7.1765102   7.1920146
   7.1166200   7.1945964   7.1250940   7.1836920   8.6660800   8.6950053
   8.6199966   8.6075268   8.6526909   8.6432202   8.6665725   8.6664784
   8.3896368   8.4302365   8.4048442   8.3982426   8.4165812   8.4564122
   8.4565839   8.4611276   8.4530375   8.4607484   8.4241870   8.4474283
   8.4599515   8.4310761   8.4431959   8.4425852   8.4245769   8.4599365
   8.4613017   8.4636215   8.3807822   8.4049125   8.4007577   8.3872766
   8.4038037   8.4487206   8.4198648   8.4153747   8.4464506   8.4717170
   8.4483043   8.4722522   8.4733848   8.4843756   8.4404805   8.4681029
   8.4737925   8.4411594   8.4528450   8.4408245   8.4415690   8.4920807
   8.4991150   8.4838130   8.4071139   8.4154174   8.4176543   8.4115633
   8.4657318   8.5023683   8.4794208   8.4769749   8.4880669   8.5208669
   8.5034487   8.5188873   8.5272960   8.5273266   8.4893806   8.5323802
   8.5134909   8.4815239   8.4798409   8.4852835   8.4967740   8.5329222
   8.5388842   8.5269004   8.4528325   8.4621757   8.4858921   8.4699393
   8.4335019   8.4771736   8.4582368   8.4421057   8.4721982   8.4965679
   8.4697792   8.4988713   8.5004738   8.5040982   8.4648446   8.4912683
   8.5005150   8.4722575   8.4905150   8.4701861   8.4639644   8.5093303
   8.5034183   8.5023781   8.4411008   8.4543722   8.4652093   8.4478585
   8.3726894   8.3686712   8.1093833   8.1925402   9.4487058   9.4418494
   9.4669318   9.4789845   9.4390069   9.4103627   9.3926231   9.4047747
   5.4430973   5.4728987   5.4603108   5.4627278   6.2471430   6.2434161
   6.2459035   6.2468736   6.2417837   6.2415631   6.2425872   6.2441167
   6.2340457   6.2452959   6.2400320   6.2388375   6.2379697   6.2458500
   6.2427415   6.2489715   6.2421514   6.2455450   6.2379277   6.2399910
   5.4508520   5.4524768   5.4672167   5.4696566   5.4450735   5.4705844
   5.4285133   5.4447317   5.4602195   5.4503341   5.4608783   5.4354998
   5.4541381   5.4705782   5.4575591   5.4626048   5.8997532   5.8575770
   5.8965661   5.8673276   5.8498718   5.8524886   5.8507967   5.8606022
   5.8937367   5.8709128   5.8940733   5.8626944   5.8752446   5.8518518
   5.8798959   5.8513249   5.8883997   5.8957436   5.8988248   5.8838113
   5.8579699   5.8918421   5.8564876   5.8966371   5.9334722   5.8935765
   5.9180586   5.8887191   5.9043249   5.9256422   5.9128920   5.9280865
   5.8807191   5.9060702   5.8864594   5.9161784   5.8948718   5.9285306
   5.9024403   5.9323098   5.8920160   5.8923666   5.8894403   5.8866915
   5.9102829   5.9348525   5.8883465   5.9198516   6.2611997   6.2511956
   6.2517462   6.2575443   6.2444708   6.2419524   6.2515259   6.2461107
   6.2483481   6.2487283   6.2499972   6.2502675   6.2417901   6.2511378
   6.2493724   6.2504344   6.2544434   6.2513762   6.2437998   6.2538196
   6.2585224   6.2501183   6.2589456   6.2569374   5.4581348   5.4626035
   5.4747364   5.4563250   5.4628716   5.4526480   5.4508350   5.4673478
   5.4567358   5.4267694   5.4792636   5.4398536   5.4597556   5.4595267
   5.4627370   5.4470550   5.4647372   5.4419614   5.4630034   5.4311842
   5.4639628   5.4629466   5.4729761   5.4491559   5.4731422   5.4621128
   5.4368115   5.4680128   6.2592676   6.2438685   6.2519315   6.2513918
   5.9268689   5.8768088   5.9230720   5.8667651   5.8729406   5.8773229
   5.8975294   5.8971677   5.9303926   5.8781527   5.9341755   5.8907092
   5.9199114   5.8721374   5.9292296   5.8820785   5.9354104   5.9244006
   5.9292695   5.9167417
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1199068  -0.0031785  -0.1519110  -0.0017662  -0.0019788  -0.0588675
  -0.0020608  -0.0716712  -0.0854027  -0.0626675  -0.0261581  -0.0531841
   0.0018903  -0.0493222  -0.0013824  -0.0383961  -0.0029075  -0.0816245
  -0.0002364  -0.0586455  -0.0030838   0.0033392  -0.0004246  -0.0004254
  -0.0453717   0.0007354  -0.0985780   0.0013898  -0.0005029   0.0001451
  -0.0003693   0.0002250   0.0010931   0.0009296   0.0013644   0.0012490
   0.0001553   0.0014277   0.0002166   0.0023764  -0.0001727   0.0013575
  -0.0000806   0.0018107  -0.0003754   0.0005557   0.0001939   0.0002255
   0.0009512  -0.0001072   0.0008622  -0.0003819  -0.0000491   0.0004552
  -0.0001181   0.0009603  -0.0003332  -0.0000754  -0.0005761  -0.0001145
   0.0013918  -0.0000057   0.0014252  -0.0001138   0.0004525   0.0000425
   0.0004022  -0.0003222   0.0003275   0.0016922   0.0011707   0.0014213
   0.0011306  -0.0003095   0.0009876  -0.0002491   0.0002240   0.0064770
   0.0003735   0.0062994   0.0065177   0.0056208   0.0048433   0.0056723
   0.0003349   0.0045230   0.0004861   0.0045189   0.0000560   0.0073092
   0.0001220   0.0066543   0.0003430  -0.0002895   0.0002892  -0.0002326
   0.0061407   0.0005473   0.0072386   0.0003305   1.4048826   3.2685607
   1.3107867   1.2885344   0.7813884   1.7399541   1.3859750   1.7262522
   1.8294256   4.2055415   0.8726414   1.8044222   1.6053075   0.8189357
   1.4870462   1.3614041   0.8454812   4.2122918   3.7456106   4.2086785
   1.3599737   1.2854159  -1.3571289   1.3406171  -0.0042319  -0.2368926
  -0.0030652  -0.2314759  -0.2062550  -0.2668312  -0.2532278  -0.2808740
  -0.0042151  -0.2097160   0.0021835  -0.2208578  -0.0204492  -0.2322074
  -0.0262856  -0.2487599  -0.0114132   0.0001199  -0.0169827   0.0026279
  -0.2577048   0.0003577  -0.2102241  -0.0012077   0.1663858  -0.1349124
  -0.4008012  -0.4506829  -0.2865505   0.2427094   0.1268803   0.1858014
  -0.0174963   0.0018898  -0.0085866  -0.0196804  -0.0247568  -0.0232321
  -0.0240377  -0.0094243  -0.0227686   0.0537800  -0.0246523  -0.0282102
  -0.0266005  -0.0192036  -0.0440098  -0.0263190  -0.0150696   0.0873185
   0.0209329   0.0681747  -0.0112488  -0.0253397   0.0174202  -0.0109445
  -0.0181782   0.0177199  -0.0226614  -0.0262766  -0.0026302  -0.0250266
  -0.0313623  -0.0194789  -0.0235517   0.1145154  -0.0137784  -0.0414891
  -0.0251809  -0.0040316  -0.0162996  -0.0354413  -0.0208734   0.0863157
   0.0173548   0.0812058  -0.0152613  -0.0142160   0.0255485  -0.0129900
  -0.0382170  -0.0101136  -0.0350431  -0.0133918  -0.0238130  -0.0358405
  -0.0522888  -0.0308182  -0.0491418   0.1435690  -0.0045955  -0.0297166
  -0.0631347  -0.0156063  -0.0911872  -0.0747930  -0.0054944   0.1240687
  -0.0051418   0.1435517  -0.0650413  -0.0543810   0.0683740  -0.0278618
   0.0015709  -0.0053672  -0.0241285  -0.0528162  -0.0113635  -0.0332028
  -0.0561668  -0.0186867  -0.0234205   0.0851851  -0.0176306  -0.0392223
  -0.0342256  -0.0117375  -0.0274065  -0.0405864  -0.0090563   0.0821161
   0.0174515   0.0936061   0.0092293  -0.0018093   0.0253691  -0.0129490
   1.2642280   1.2045338   1.6630290   1.5419945   0.2065406  -0.2100067
  -0.1696978  -0.1531610  -0.3038155  -0.2421106  -0.3071998  -0.2562308
  -0.0069246   0.0038843  -0.0038051  -0.0059395   0.0030390   0.0212104
  -0.0090141   0.0117211   0.0098022   0.0171145   0.0188512   0.0204169
   0.0009837   0.0156317  -0.0032297   0.0160903  -0.0079895   0.0287338
  -0.0103879   0.0196391  -0.0026294   0.0008895   0.0000849  -0.0012223
   0.0013831  -0.0096233   0.0026255   0.0052668  -0.0030104  -0.0045368
  -0.0039078  -0.0022110  -0.0000176  -0.0086290  -0.0034849  -0.0031564
  -0.0016477   0.0002009  -0.0004338  -0.0009334   0.0015055  -0.0439722
   0.0022295  -0.0473802  -0.0322212  -0.0504879  -0.0519453  -0.0573199
  -0.0017025  -0.0442509  -0.0000603  -0.0388041  -0.0019116  -0.0585137
  -0.0025817  -0.0617621  -0.0023358  -0.0022606  -0.0049312   0.0022842
  -0.0603450  -0.0007507  -0.0508915  -0.0006998  -0.0006100  -0.0449738
  -0.0001855  -0.0544605   0.0061663  -0.0041594   0.0032253  -0.0004870
  -0.0529498  -0.0016458  -0.0532752  -0.0004676  -0.0289514   0.0010428
  -0.0402015  -0.0020792  -0.0507670  -0.0537208  -0.0506558  -0.0491402
  -0.0586501   0.0022166  -0.0506220   0.0031354  -0.0102399   0.0251765
  -0.0032128   0.0271248  -0.0065879  -0.0022660   0.0005208  -0.0033059
   0.0266531   0.0081737   0.0291313  -0.0107071   0.0209187  -0.0038202
   0.0242521   0.0045458   0.0290504   0.0353104   0.0320086   0.0283470
   0.0191526  -0.0084089   0.0301694  -0.0094384  -0.0056886  -0.0032532
   0.0034909  -0.0019140   0.0037379   0.0001137   0.0025710  -0.0050220
   0.0075606   0.0031906   0.0045031   0.0068122   0.0056061  -0.0077840
   0.0064733   0.0002958   0.0006608   0.0030907   0.0043730   0.0045904
  -0.0005868   0.0016453   0.0032482   0.0005546  -0.0021649   0.0004052
  -0.0014523   0.0071153   0.0278363  -0.0040076   0.0185313   0.0076553
   0.0027651  -0.1228752   0.0015851  -0.1293344  -0.1237780  -0.1127995
  -0.0942460  -0.1129094  -0.0026963  -0.0888608   0.0003240  -0.0827179
  -0.0027778  -0.1461973  -0.0031592  -0.1264841  -0.0038260   0.0059717
  -0.0074661   0.0039843
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1181.62 TCPU     1164.13
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1191.10 TCPU     1173.53
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1193.39 TCPU     1175.80
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980345583   1455.9980040269
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1198.17 TCPU     1180.55
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  48 ETOT(AU) -4.791871188557E+04 DETOT -7.53E-04 tst  2.17E-03 PX  8.19E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1199.33 TCPU     1181.71
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1204.64 TCPU     1186.92
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2098028E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5383352E-01 AU
 DIRECT ENERGY BAND GAP:  -1.1981 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1908895E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1755281E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7255 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1204.64 TCPU     1186.92
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1204.79 TCPU     1187.07
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1205.73 TCPU     1188.01
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1205.74 TCPU     1188.01
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8653817   5.9201223   5.8669544   5.9272569   5.9944976   5.9698425
   6.0025133   5.9743721   5.9746681   5.9769462   5.9809013   5.9796662
   6.0002978   5.9748576   6.0057605   5.9708662   6.0033295   5.9739369
   5.9951710   5.9785442   5.9937261   5.9997709   6.0010275   5.9906937
   5.9752203   5.9970408   5.9672706   6.0022608   0.9148487   0.8627478
   0.9027946   0.8872428   0.8653401   0.8570115   0.8594002   0.8654659
   0.9004354   0.8886906   0.8973458   0.8775373   0.8784173   0.8649001
   0.8855887   0.8605711   0.8970883   0.9069146   0.9046926   0.8950515
   0.8826261   0.8991430   0.8715687   0.9166499   0.9120130   0.8613245
   0.8910298   0.8645443   0.8761577   0.8950457   0.8967314   0.8949886
   0.8449562   0.8642175   0.8506798   0.8784937   0.8687304   0.8925015
   0.8802013   0.8991690   0.8528226   0.8490248   0.8411149   0.8481303
   0.8826254   0.9103621   0.8539878   0.8937292   0.8581900   0.8394421
   0.8534068   0.8353868   0.8628646   0.8693543   0.8880119   0.8834381
   0.8937257   0.8752059   0.8786636   0.8762284   0.9001922   0.8688466
   0.9073595   0.8656912   0.8928499   0.8867358   0.8969202   0.8955722
   0.8369913   0.8556729   0.8360159   0.8571165  24.8917016  24.8168296
  24.8764864  24.8883282  24.9335048  24.9387415  24.8844584  24.9239135
  24.9417097  24.7132919  24.9301519  24.9346491  24.9213018  24.9558403
  24.8887856  24.8724046  24.9470992  24.7056605  24.8828984  24.7109143
  24.8933755  24.8808963  24.8657416  24.8835767   7.1880727   7.1293998
   7.1884689   7.1105787   7.1141975   7.1066747   7.1123879   7.0963046
   7.1876505   7.1289961   7.1831355   7.1400411   7.1704828   7.1080716
   7.1696576   7.1086677   7.1826489   7.1787940   7.1759003   7.1920105
   7.1166733   7.1945601   7.1251135   7.1837114   8.6661110   8.6944647
   8.6199685   8.6074716   8.6525999   8.6433001   8.6669906   8.6665205
   8.3896412   8.4301529   8.4048421   8.3983126   8.4166212   8.4564188
   8.4565493   8.4610378   8.4530551   8.4608420   8.4241839   8.4475358
   8.4599911   8.4311350   8.4432493   8.4426163   8.4245621   8.4600227
   8.4611790   8.4636149   8.3809282   8.4048827   8.4007531   8.3872948
   8.4038438   8.4486688   8.4198529   8.4154285   8.4464686   8.4717008
   8.4483482   8.4721623   8.4734340   8.4844140   8.4404824   8.4680581
   8.4738390   8.4411916   8.4529199   8.4408513   8.4415981   8.4920723
   8.4990553   8.4838268   8.4072182   8.4154310   8.4176472   8.4115538
   8.4657648   8.5023010   8.4794133   8.4770019   8.4880468   8.5208895
   8.5033577   8.5188095   8.5272939   8.5273337   8.4894162   8.5323047
   8.5135556   8.4815980   8.4799353   8.4853052   8.4968274   8.5330495
   8.5387566   8.5268880   8.4530097   8.4622131   8.4858385   8.4699868
   8.4335823   8.4771420   8.4582329   8.4421128   8.4722010   8.4966165
   8.4698021   8.4988652   8.5004950   8.5041338   8.4648463   8.4912523
   8.5004834   8.4722830   8.4905907   8.4702126   8.4639738   8.5093340
   8.5034237   8.5023542   8.4411918   8.4543778   8.4651603   8.4478632
   8.3721553   8.3682431   8.1093648   8.1924130   9.4487998   9.4415358
   9.4668731   9.4790032   9.4388041   9.4103983   9.3926965   9.4048469
   5.4431067   5.4728712   5.4603277   5.4626925   6.2471696   6.2434536
   6.2459229   6.2469169   6.2418299   6.2415673   6.2426014   6.2441470
   6.2340486   6.2452640   6.2400398   6.2388589   6.2379854   6.2458576
   6.2427598   6.2489576   6.2421756   6.2455200   6.2379246   6.2399947
   5.4508597   5.4524480   5.4671971   5.4695736   5.4452034   5.4705753
   5.4286534   5.4446914   5.4602031   5.4503514   5.4608094   5.4355666
   5.4541154   5.4705488   5.4575671   5.4625915   5.8996778   5.8576009
   5.8965344   5.8672877   5.8499913   5.8524583   5.8509220   5.8605372
   5.8936986   5.8711981   5.8939981   5.8630106   5.8751387   5.8518710
   5.8798264   5.8513256   5.8882174   5.8957878   5.8986351   5.8838814
   5.8579972   5.8918764   5.8565130   5.8966346   5.9334295   5.8935451
   5.9181089   5.8888004   5.9044427   5.9254949   5.9129341   5.9279491
   5.8807505   5.9060263   5.8864891   5.9161116   5.8951510   5.9284952
   5.9026905   5.9322294   5.8919864   5.8925059   5.8893902   5.8868421
   5.9101937   5.9347776   5.8883709   5.9198562   6.2611760   6.2512039
   6.2517398   6.2575333   6.2444993   6.2419583   6.2514994   6.2461168
   6.2483488   6.2487426   6.2500100   6.2503031   6.2418028   6.2511346
   6.2493290   6.2504348   6.2544482   6.2513637   6.2438236   6.2538149
   6.2585199   6.2501562   6.2589531   6.2569501   5.4580889   5.4625804
   5.4747334   5.4562954   5.4629071   5.4526291   5.4508688   5.4672668
   5.4567497   5.4268844   5.4792115   5.4399812   5.4597350   5.4595354
   5.4627047   5.4470476   5.4646555   5.4419402   5.4628753   5.4312037
   5.4639227   5.4628951   5.4729891   5.4491813   5.4731560   5.4620444
   5.4368038   5.4678710   6.2591871   6.2438828   6.2519067   6.2513823
   5.9268047   5.8767773   5.9230654   5.8668315   5.8732432   5.8773108
   5.8976252   5.8970247   5.9303783   5.8787090   5.9341531   5.8912607
   5.9197961   5.8722220   5.9290504   5.8820667   5.9350822   5.9244207
   5.9289294   5.9167603
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1200461  -0.0030021  -0.1523727  -0.0015637  -0.0019889  -0.0588163
  -0.0020694  -0.0715043  -0.0847972  -0.0627360  -0.0257718  -0.0531345
   0.0017860  -0.0487132  -0.0014064  -0.0376603  -0.0031413  -0.0813733
  -0.0004532  -0.0584026  -0.0033221   0.0032762  -0.0008162  -0.0004444
  -0.0452274   0.0006363  -0.0986714   0.0012691  -0.0005006   0.0001516
  -0.0003700   0.0002352   0.0011174   0.0009299   0.0013714   0.0012503
   0.0001476   0.0014550   0.0002174   0.0024094  -0.0001878   0.0013593
  -0.0000948   0.0018178  -0.0003972   0.0005576   0.0001646   0.0002243
   0.0009631  -0.0001129   0.0008681  -0.0003910  -0.0000559   0.0004661
  -0.0001273   0.0009731  -0.0003329  -0.0000963  -0.0005763  -0.0001325
   0.0013967  -0.0000222   0.0014265  -0.0001315   0.0004826   0.0000392
   0.0004246  -0.0003307   0.0003320   0.0016909   0.0011734   0.0014194
   0.0011411  -0.0003098   0.0009957  -0.0002500   0.0002261   0.0064896
   0.0003755   0.0063104   0.0065036   0.0056314   0.0048238   0.0056695
   0.0003266   0.0045195   0.0004807   0.0044988   0.0000511   0.0073095
   0.0001156   0.0066531   0.0003479  -0.0002891   0.0002914  -0.0002326
   0.0061499   0.0005346   0.0072675   0.0003153   1.4049806   3.2684033
   1.3094817   1.2893396   0.7805071   1.7399566   1.3863027   1.7260000
   1.8293598   4.2055894   0.8712180   1.8040553   1.6055138   0.8194085
   1.4870000   1.3611220   0.8453917   4.2121697   3.7451546   4.2086477
   1.3609624   1.2854140  -1.3564373   1.3406015  -0.0043913  -0.2366689
  -0.0032214  -0.2312743  -0.2059575  -0.2666929  -0.2527305  -0.2807921
  -0.0042084  -0.2072611   0.0020237  -0.2186063  -0.0216920  -0.2325954
  -0.0276436  -0.2491517  -0.0129379   0.0000956  -0.0183674   0.0026038
  -0.2575208   0.0003049  -0.2099122  -0.0012260   0.1665324  -0.1369168
  -0.4007852  -0.4509257  -0.2868368   0.2420541   0.1302798   0.1860215
  -0.0175069   0.0017541  -0.0085134  -0.0196409  -0.0247797  -0.0232569
  -0.0239710  -0.0094216  -0.0227848   0.0539138  -0.0246787  -0.0281691
  -0.0265816  -0.0191582  -0.0440260  -0.0262500  -0.0150707   0.0871085
   0.0207632   0.0681534  -0.0112890  -0.0253507   0.0173591  -0.0110112
  -0.0182156   0.0176207  -0.0226371  -0.0262941  -0.0025433  -0.0249967
  -0.0312825  -0.0195056  -0.0234717   0.1144122  -0.0136876  -0.0416439
  -0.0251847  -0.0040516  -0.0163370  -0.0355021  -0.0208779   0.0863597
   0.0172941   0.0812558  -0.0152432  -0.0142322   0.0254652  -0.0129646
  -0.0382250  -0.0102184  -0.0350123  -0.0134161  -0.0238722  -0.0358276
  -0.0522353  -0.0310397  -0.0491050   0.1435123  -0.0044276  -0.0297527
  -0.0630852  -0.0156446  -0.0913383  -0.0748250  -0.0054164   0.1240012
  -0.0055491   0.1436406  -0.0650332  -0.0544313   0.0682607  -0.0278149
   0.0015542  -0.0054223  -0.0240698  -0.0530154  -0.0113617  -0.0331706
  -0.0564377  -0.0187115  -0.0233918   0.0851737  -0.0176063  -0.0393539
  -0.0342087  -0.0117471  -0.0271653  -0.0405443  -0.0090304   0.0821304
   0.0173772   0.0936132   0.0091836  -0.0017795   0.0252898  -0.0129622
   1.2646278   1.2052317   1.6630906   1.5421517   0.2061352  -0.2110911
  -0.1697334  -0.1523036  -0.3037377  -0.2421166  -0.3072591  -0.2571419
  -0.0069470   0.0039184  -0.0038131  -0.0059385   0.0030440   0.0212969
  -0.0089881   0.0118472   0.0098958   0.0171338   0.0189035   0.0204380
   0.0009048   0.0157400  -0.0032712   0.0161492  -0.0080664   0.0288217
  -0.0104556   0.0197915  -0.0026355   0.0007988  -0.0000071  -0.0012323
   0.0013369  -0.0096157   0.0026019   0.0053402  -0.0030236  -0.0045381
  -0.0038849  -0.0021993  -0.0000067  -0.0086391  -0.0034839  -0.0031641
  -0.0016876   0.0001974  -0.0004290  -0.0009452   0.0014776  -0.0440190
   0.0021952  -0.0474779  -0.0322267  -0.0504765  -0.0518940  -0.0573579
  -0.0016196  -0.0439873  -0.0000570  -0.0386350  -0.0019665  -0.0585825
  -0.0025874  -0.0618936  -0.0025361  -0.0022445  -0.0050208   0.0022846
  -0.0604784  -0.0006579  -0.0509886  -0.0005939  -0.0005088  -0.0450916
  -0.0000565  -0.0546246   0.0061116  -0.0042234   0.0032170  -0.0005627
  -0.0530523  -0.0016250  -0.0533256  -0.0004089  -0.0287692   0.0010506
  -0.0399634  -0.0019919  -0.0508324  -0.0535614  -0.0506573  -0.0489692
  -0.0587718   0.0021910  -0.0507311   0.0031229  -0.0103945   0.0253236
  -0.0033464   0.0272505  -0.0065694  -0.0023100   0.0005208  -0.0033657
   0.0268133   0.0080726   0.0292412  -0.0108466   0.0209831  -0.0038656
   0.0242782   0.0044563   0.0290893   0.0353225   0.0320011   0.0284055
   0.0193152  -0.0083882   0.0302979  -0.0094268  -0.0056895  -0.0032547
   0.0034667  -0.0019254   0.0037275   0.0001132   0.0025334  -0.0050245
   0.0075750   0.0031797   0.0045255   0.0068353   0.0056280  -0.0078013
   0.0065074   0.0002611   0.0006676   0.0031617   0.0043886   0.0045963
  -0.0005397   0.0016567   0.0032626   0.0005401  -0.0021839   0.0004042
  -0.0014572   0.0071348   0.0280143  -0.0041726   0.0186492   0.0075477
   0.0027407  -0.1230475   0.0015363  -0.1294601  -0.1232750  -0.1129817
  -0.0938018  -0.1128693  -0.0025691  -0.0884535   0.0003625  -0.0820857
  -0.0027609  -0.1461129  -0.0030976  -0.1264121  -0.0040416   0.0059223
  -0.0076582   0.0039730
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1205.80 TCPU     1188.06
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1215.29 TCPU     1197.46
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1217.58 TCPU     1199.74
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980344878   1455.9980040211
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1222.36 TCPU     1204.48
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  49 ETOT(AU) -4.791871264755E+04 DETOT -7.62E-04 tst  2.41E-03 PX  8.40E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1223.50 TCPU     1205.62
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1228.62 TCPU     1210.65
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2099549E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5317291E-01 AU
 DIRECT ENERGY BAND GAP:  -1.1760 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1911404E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1707662E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7058 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1228.62 TCPU     1210.66
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1228.77 TCPU     1210.80
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1229.71 TCPU     1211.73
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1229.71 TCPU     1211.73
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8654415   5.9201382   5.8669632   5.9272582   5.9944901   5.9698610
   6.0024922   5.9744007   5.9747919   5.9769165   5.9809637   5.9796614
   6.0002675   5.9751567   6.0057060   5.9711651   6.0031967   5.9739369
   5.9950999   5.9785306   5.9935847   5.9997957   6.0008353   5.9907279
   5.9752368   5.9970502   5.9672781   6.0022537   0.9147819   0.8627968
   0.9027921   0.8871933   0.8654354   0.8570098   0.8595002   0.8654859
   0.9004372   0.8888607   0.8973144   0.8777771   0.8783000   0.8648882
   0.8854824   0.8605631   0.8969519   0.9069147   0.9045438   0.8950911
   0.8826054   0.8991721   0.8715859   0.9166156   0.9119528   0.8612938
   0.8910601   0.8645922   0.8762162   0.8948999   0.8967351   0.8948587
   0.8449373   0.8641320   0.8506855   0.8783679   0.8689899   0.8924953
   0.8804001   0.8991272   0.8528239   0.8491414   0.8411356   0.8482210
   0.8825703   0.9102801   0.8540334   0.8937496   0.8581831   0.8394568
   0.8534186   0.8354304   0.8629895   0.8693587   0.8880630   0.8834030
   0.8937461   0.8754346   0.8786967   0.8764680   0.9001170   0.8688751
   0.9072653   0.8657029   0.8927205   0.8867258   0.8967818   0.8955498
   0.8370185   0.8556693   0.8360082   0.8571049  24.8916728  24.8168289
  24.8764020  24.8883094  24.9334227  24.9386205  24.8843893  24.9238698
  24.9416262  24.7132700  24.9301351  24.9346410  24.9212301  24.9557051
  24.8889085  24.8723771  24.9469852  24.7057506  24.8827824  24.7109130
  24.8932423  24.8808630  24.8658006  24.8834901   7.1880301   7.1294014
   7.1883935   7.1106610   7.1143714   7.1067040   7.1126169   7.0963255
   7.1875973   7.1298371   7.1831193   7.1407994   7.1700590   7.1079826
   7.1692048   7.1085996   7.1819944   7.1788323   7.1752565   7.1920069
   7.1167282   7.1945226   7.1251315   7.1837315   8.6661412   8.6939225
   8.6199424   8.6074351   8.6525094   8.6433778   8.6674051   8.6665612
   8.3896458   8.4300716   8.4048393   8.3983824   8.4166629   8.4564257
   8.4565121   8.4609483   8.4530728   8.4609368   8.4241801   8.4476491
   8.4600321   8.4311957   8.4433074   8.4426471   8.4245460   8.4601105
   8.4610497   8.4636076   8.3810730   8.4048520   8.4007476   8.3873130
   8.4038851   8.4486193   8.4198403   8.4154816   8.4464855   8.4716822
   8.4483909   8.4720734   8.4734844   8.4844539   8.4404834   8.4680220
   8.4738871   8.4412234   8.4529945   8.4408791   8.4416274   8.4920635
   8.4989934   8.4838397   8.4073235   8.4154442   8.4176389   8.4115438
   8.4657970   8.5022337   8.4794054   8.4770284   8.4880262   8.5209106
   8.5032614   8.5187348   8.5272906   8.5273409   8.4894517   8.5322312
   8.5136231   8.4816768   8.4800381   8.4853270   8.4968815   8.5331780
   8.5386278   8.5268768   8.4531900   8.4622514   8.4857842   8.4700340
   8.4336639   8.4771116   8.4582277   8.4421249   8.4722034   8.4966656
   8.4698284   8.4988635   8.5005170   8.5041693   8.4648476   8.4912415
   8.5004490   8.4723077   8.4906696   8.4702400   8.4639833   8.5093364
   8.5034290   8.5023301   8.4412816   8.4543837   8.4651103   8.4478666
   8.3716173   8.3678189   8.1093543   8.1922798   9.4488889   9.4412600
   9.4668122   9.4790185   9.4385880   9.4104346   9.3927737   9.4049301
   5.4431162   5.4728443   5.4603454   5.4626575   6.2471968   6.2434917
   6.2459432   6.2469604   6.2418763   6.2415719   6.2426163   6.2441767
   6.2340523   6.2452323   6.2400474   6.2388791   6.2380019   6.2458644
   6.2427774   6.2489434   6.2422021   6.2454927   6.2379231   6.2399990
   5.4508682   5.4524186   5.4671767   5.4694939   5.4453381   5.4705669
   5.4287981   5.4446508   5.4601864   5.4503685   5.4607392   5.4356343
   5.4540938   5.4705179   5.4575757   5.4625783   5.8995997   5.8576250
   5.8965011   5.8672473   5.8501115   5.8524276   5.8510475   5.8604704
   5.8936590   5.8714903   5.8939203   5.8633346   5.8750328   5.8518905
   5.8797542   5.8513265   5.8880239   5.8958336   5.8984327   5.8839539
   5.8580258   5.8919127   5.8565406   5.8966321   5.9333862   5.8935139
   5.9181619   5.8888848   5.9045631   5.9253381   5.9129775   5.9278022
   5.8807825   5.9059817   5.8865178   5.9160430   5.8954381   5.9284588
   5.9029490   5.9321465   5.8919558   5.8926437   5.8893405   5.8869943
   5.9101026   5.9346999   5.8883974   5.9198603   6.2611509   6.2512122
   6.2517325   6.2575207   6.2445283   6.2419651   6.2514728   6.2461227
   6.2483491   6.2487573   6.2500226   6.2503368   6.2418163   6.2511319
   6.2492846   6.2504348   6.2544535   6.2513512   6.2438484   6.2538106
   6.2585174   6.2501952   6.2589618   6.2569631   5.4580422   5.4625576
   5.4747298   5.4562676   5.4629434   5.4526100   5.4509015   5.4671859
   5.4567646   5.4270024   5.4791590   5.4401150   5.4597153   5.4595449
   5.4626728   5.4470399   5.4645702   5.4419217   5.4627409   5.4312238
   5.4638833   5.4628437   5.4730035   5.4492096   5.4731705   5.4619705
   5.4367955   5.4677244   6.2591061   6.2438963   6.2518821   6.2513718
   5.9267385   5.8767454   5.9230570   5.8668989   5.8735489   5.8773002
   5.8977185   5.8968779   5.9303645   5.8792812   5.9341296   5.8918253
   5.9196817   5.8723109   5.9288669   5.8820533   5.9347345   5.9244410
   5.9285683   5.9167795
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1201809  -0.0028353  -0.1528177  -0.0013711  -0.0019999  -0.0587726
  -0.0020798  -0.0713377  -0.0841865  -0.0627997  -0.0254025  -0.0530895
   0.0016844  -0.0480799  -0.0014303  -0.0369201  -0.0033774  -0.0811275
  -0.0006685  -0.0581720  -0.0035727   0.0032130  -0.0012260  -0.0004629
  -0.0450958   0.0005407  -0.0987571   0.0011526  -0.0004985   0.0001580
  -0.0003708   0.0002451   0.0011415   0.0009303   0.0013776   0.0012515
   0.0001402   0.0014821   0.0002184   0.0024409  -0.0002022   0.0013608
  -0.0001081   0.0018242  -0.0004191   0.0005592   0.0001345   0.0002233
   0.0009745  -0.0001182   0.0008739  -0.0003995  -0.0000624   0.0004769
  -0.0001360   0.0009854  -0.0003324  -0.0001177  -0.0005765  -0.0001509
   0.0014012  -0.0000381   0.0014274  -0.0001489   0.0005123   0.0000359
   0.0004463  -0.0003389   0.0003364   0.0016888   0.0011761   0.0014168
   0.0011510  -0.0003103   0.0010035  -0.0002509   0.0002282   0.0065015
   0.0003774   0.0063206   0.0064877   0.0056417   0.0048036   0.0056668
   0.0003187   0.0045135   0.0004758   0.0044768   0.0000471   0.0073090
   0.0001100   0.0066513   0.0003539  -0.0002886   0.0002949  -0.0002326
   0.0061587   0.0005227   0.0072954   0.0003009   1.4050716   3.2682769
   1.3082121   1.2901457   0.7796218   1.7399544   1.3866297   1.7257606
   1.8292918   4.2056399   0.8698324   1.8037216   1.6057102   0.8198753
   1.4870497   1.3608489   0.8453012   4.2120520   3.7446816   4.2086209
   1.3619093   1.2854122  -1.3557545   1.3405826  -0.0045584  -0.2364456
  -0.0033846  -0.2310795  -0.2056556  -0.2665609  -0.2522086  -0.2807073
  -0.0042082  -0.2047666   0.0018617  -0.2162950  -0.0229738  -0.2329806
  -0.0290434  -0.2495339  -0.0145694   0.0000709  -0.0198592   0.0025774
  -0.2573300   0.0002521  -0.2096132  -0.0012451   0.1666810  -0.1389696
  -0.4007618  -0.4511279  -0.2871171   0.2414066   0.1336218   0.1862303
  -0.0175172   0.0016249  -0.0084421  -0.0196014  -0.0247971  -0.0232813
  -0.0239085  -0.0094200  -0.0228017   0.0540536  -0.0247085  -0.0281207
  -0.0265610  -0.0191143  -0.0440328  -0.0261844  -0.0150713   0.0868988
   0.0205848   0.0681326  -0.0113284  -0.0253614   0.0173004  -0.0110760
  -0.0182518   0.0175250  -0.0226136  -0.0263106  -0.0024575  -0.0249664
  -0.0312035  -0.0195301  -0.0233953   0.1143012  -0.0136017  -0.0417887
  -0.0251888  -0.0040712  -0.0163726  -0.0355588  -0.0208833   0.0864001
   0.0172313   0.0813098  -0.0152264  -0.0142491   0.0253839  -0.0129394
  -0.0382397  -0.0103296  -0.0349833  -0.0134417  -0.0239307  -0.0358165
  -0.0521981  -0.0312608  -0.0490727   0.1434538  -0.0042660  -0.0297873
  -0.0630287  -0.0156793  -0.0914651  -0.0748568  -0.0053407   0.1239198
  -0.0059642   0.1437213  -0.0650144  -0.0544766   0.0681480  -0.0277689
   0.0015396  -0.0054779  -0.0240141  -0.0532002  -0.0113620  -0.0331383
  -0.0566938  -0.0187350  -0.0233615   0.0851631  -0.0175884  -0.0394781
  -0.0341946  -0.0117598  -0.0269244  -0.0405019  -0.0090031   0.0821505
   0.0172960   0.0936186   0.0091365  -0.0017511   0.0252111  -0.0129779
   1.2650423   1.2059326   1.6631409   1.5423146   0.2057373  -0.2121243
  -0.1697729  -0.1514669  -0.3036933  -0.2421178  -0.3073085  -0.2580132
  -0.0069668   0.0039523  -0.0038208  -0.0059366   0.0030485   0.0213767
  -0.0089632   0.0119684   0.0099805   0.0171533   0.0189426   0.0204574
   0.0008287   0.0158374  -0.0033105   0.0161971  -0.0081363   0.0289025
  -0.0105152   0.0199335  -0.0026352   0.0007112  -0.0000953  -0.0012415
   0.0012932  -0.0096076   0.0025805   0.0054120  -0.0030342  -0.0045400
  -0.0038630  -0.0021879   0.0000044  -0.0086474  -0.0034823  -0.0031711
  -0.0017268   0.0001943  -0.0004235  -0.0009569   0.0014493  -0.0440625
   0.0021607  -0.0475719  -0.0322277  -0.0504666  -0.0518300  -0.0573929
  -0.0015403  -0.0437031  -0.0000556  -0.0384474  -0.0020303  -0.0586461
  -0.0026017  -0.0620152  -0.0027534  -0.0022266  -0.0051257   0.0022840
  -0.0606028  -0.0005692  -0.0510829  -0.0004925  -0.0004119  -0.0452075
   0.0000672  -0.0547816   0.0060557  -0.0043012   0.0032079  -0.0006492
  -0.0531473  -0.0016120  -0.0533694  -0.0003551  -0.0285737   0.0010569
  -0.0397028  -0.0019079  -0.0508976  -0.0533901  -0.0506580  -0.0487886
  -0.0588848   0.0021657  -0.0508355   0.0031101  -0.0105410   0.0254661
  -0.0034734   0.0273683  -0.0065495  -0.0023478   0.0005214  -0.0034186
   0.0269625   0.0079777   0.0293409  -0.0109782   0.0210344  -0.0039079
   0.0242913   0.0043702   0.0291279   0.0353218   0.0319918   0.0284516
   0.0194708  -0.0083687   0.0304194  -0.0094156  -0.0056901  -0.0032552
   0.0034434  -0.0019361   0.0037185   0.0001130   0.0024991  -0.0050265
   0.0075895   0.0031705   0.0045478   0.0068604   0.0056481  -0.0078178
   0.0065384   0.0002280   0.0006728   0.0032309   0.0044034   0.0046021
  -0.0004942   0.0016686   0.0032762   0.0005268  -0.0022017   0.0004032
  -0.0014622   0.0071538   0.0281822  -0.0043321   0.0187628   0.0074445
   0.0027161  -0.1232119   0.0014874  -0.1295741  -0.1227469  -0.1131590
  -0.0933489  -0.1128306  -0.0024471  -0.0879956   0.0003959  -0.0814201
  -0.0027582  -0.1460184  -0.0030491  -0.1263324  -0.0042816   0.0058698
  -0.0078788   0.0039603
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1229.77 TCPU     1211.78
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1239.26 TCPU     1221.18
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1241.54 TCPU     1223.45
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980344188   1455.9980040167
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1246.32 TCPU     1228.20
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  50 ETOT(AU) -4.791871341867E+04 DETOT -7.71E-04 tst  2.56E-03 PX  8.61E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1247.47 TCPU     1229.34
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1252.76 TCPU     1234.55
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2100113E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5249855E-01 AU
 DIRECT ENERGY BAND GAP:  -1.1561 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1913893E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1660179E-01 AU
 DIRECT ENERGY BAND GAP:  -0.6861 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1252.77 TCPU     1234.56
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1252.92 TCPU     1234.70
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1253.85 TCPU     1235.63
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1253.85 TCPU     1235.63
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8655014   5.9201547   5.8669739   5.9272596   5.9944821   5.9698802
   6.0024699   5.9744297   5.9749178   5.9768874   5.9810266   5.9796556
   6.0002359   5.9754628   6.0056498   5.9714691   6.0030611   5.9739376
   5.9950281   5.9785172   5.9934366   5.9998221   6.0006315   5.9907632
   5.9752523   5.9970596   5.9672875   6.0022459   0.9147129   0.8628468
   0.9027895   0.8871423   0.8655318   0.8570086   0.8596012   0.8655050
   0.9004388   0.8890369   0.8972819   0.8780220   0.8781807   0.8648757
   0.8853729   0.8605551   0.8968059   0.9069144   0.9043833   0.8951315
   0.8825840   0.8992038   0.8716050   0.9165805   0.9118915   0.8612626
   0.8910928   0.8646415   0.8762763   0.8947432   0.8967387   0.8947180
   0.8449179   0.8640449   0.8506909   0.8782369   0.8692558   0.8924892
   0.8806054   0.8990838   0.8528244   0.8492585   0.8411575   0.8483135
   0.8825129   0.9101960   0.8540802   0.8937702   0.8581758   0.8394718
   0.8534304   0.8354738   0.8631160   0.8693642   0.8881134   0.8833671
   0.8937674   0.8756709   0.8787298   0.8767133   0.9000410   0.8689047
   0.9071679   0.8657138   0.8925831   0.8867156   0.8966342   0.8955270
   0.8370440   0.8556656   0.8360014   0.8570929  24.8916431  24.8168287
  24.8763192  24.8882903  24.9333431  24.9384998  24.8843193  24.9238338
  24.9415454  24.7132474  24.9301208  24.9346425  24.9211581  24.9555695
  24.8890365  24.8723513  24.9468713  24.7058407  24.8826684  24.7109104
  24.8931078  24.8808301  24.8658599  24.8834045   7.1879854   7.1294014
   7.1883157   7.1107443   7.1145486   7.1067311   7.1128495   7.0963473
   7.1875418   7.1306914   7.1831018   7.1415721   7.1696263   7.1078945
   7.1687438   7.1085324   7.1813043   7.1788713   7.1745799   7.1920038
   7.1167845   7.1944839   7.1251480   7.1837526   8.6661705   8.6933788
   8.6199182   8.6074176   8.6524194   8.6434531   8.6678155   8.6666004
   8.3896506   8.4299927   8.4048356   8.3984519   8.4167065   8.4564329
   8.4564722   8.4608592   8.4530906   8.4610326   8.4241756   8.4477682
   8.4600746   8.4312582   8.4433700   8.4426775   8.4245286   8.4601999
   8.4609140   8.4635997   8.3812166   8.4048204   8.4007413   8.3873314
   8.4039276   8.4485722   8.4198268   8.4155338   8.4465013   8.4716612
   8.4484325   8.4719858   8.4735361   8.4844954   8.4404837   8.4679950
   8.4739367   8.4412547   8.4530687   8.4409080   8.4416569   8.4920545
   8.4989294   8.4838516   8.4074296   8.4154568   8.4176292   8.4115331
   8.4658285   8.5021664   8.4793969   8.4770543   8.4880053   8.5209300
   8.5031598   8.5186636   8.5272861   8.5273480   8.4894870   8.5321597
   8.5136937   8.4817606   8.4801491   8.4853491   8.4969364   8.5333077
   8.5384979   8.5268670   8.4533734   8.4622904   8.4857292   8.4700810
   8.4337469   8.4770823   8.4582212   8.4421422   8.4722054   8.4967151
   8.4698582   8.4988663   8.5005397   8.5042049   8.4648485   8.4912359
   8.5004119   8.4723318   8.4907516   8.4702682   8.4639928   8.5093376
   8.5034341   8.5023056   8.4413704   8.4543899   8.4650592   8.4478686
   8.3710757   8.3673986   8.1093521   8.1921403   9.4489728   9.4410232
   9.4667493   9.4790302   9.4383593   9.4104717   9.3928547   9.4050240
   5.4431258   5.4728180   5.4603640   5.4626226   6.2472246   6.2435303
   6.2459642   6.2470041   6.2419227   6.2415770   6.2426317   6.2442060
   6.2340570   6.2452007   6.2400549   6.2388978   6.2380192   6.2458704
   6.2427944   6.2489290   6.2422309   6.2454629   6.2379235   6.2400038
   5.4508779   5.4523887   5.4671556   5.4694177   5.4454778   5.4705592
   5.4289475   5.4446099   5.4601694   5.4503853   5.4606680   5.4357030
   5.4540733   5.4704852   5.4575849   5.4625650   5.8995189   5.8576494
   5.8964663   5.8672064   5.8502324   5.8523965   5.8511732   5.8604015
   5.8936177   5.8717893   5.8938398   5.8636662   5.8749271   5.8519105
   5.8796795   5.8513276   5.8878193   5.8958811   5.8982173   5.8840286
   5.8580559   5.8919510   5.8565704   5.8966295   5.9333422   5.8934830
   5.9182176   5.8889725   5.9046861   5.9251717   5.9130221   5.9276456
   5.8808154   5.9059364   5.8865452   5.9159726   5.8957332   5.9284213
   5.9032156   5.9320613   5.8919242   5.8927800   5.8892914   5.8871481
   5.9100098   5.9346194   5.8884263   5.9198641   6.2611244   6.2512204
   6.2517243   6.2575063   6.2445578   6.2419731   6.2514460   6.2461283
   6.2483491   6.2487724   6.2500350   6.2503684   6.2418307   6.2511297
   6.2492393   6.2504344   6.2544593   6.2513386   6.2438742   6.2538067
   6.2585151   6.2502353   6.2589718   6.2569764   5.4579944   5.4625353
   5.4747256   5.4562417   5.4629805   5.4525910   5.4509333   5.4671051
   5.4567805   5.4271235   5.4791059   5.4402554   5.4596965   5.4595553
   5.4626412   5.4470318   5.4644812   5.4419057   5.4625998   5.4312445
   5.4638443   5.4627925   5.4730190   5.4492412   5.4731856   5.4618909
   5.4367865   5.4675728   6.2590246   6.2439092   6.2518576   6.2513603
   5.9266702   5.8767133   5.9230469   5.8669673   5.8738578   5.8772911
   5.8978092   5.8967273   5.9303510   5.8798689   5.9341051   5.8924025
   5.9195684   5.8724041   5.9286793   5.8820380   5.9343673   5.9244616
   5.9281859   5.9167994
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1203114  -0.0026776  -0.1532465  -0.0011881  -0.0020119  -0.0587360
  -0.0020920  -0.0711714  -0.0835709  -0.0628585  -0.0250494  -0.0530491
   0.0015852  -0.0474225  -0.0014540  -0.0361754  -0.0036158  -0.0808867
  -0.0008823  -0.0579533  -0.0038357   0.0031498  -0.0016542  -0.0004810
  -0.0449767   0.0004486  -0.0988352   0.0010401  -0.0004964   0.0001642
  -0.0003716   0.0002548   0.0011655   0.0009308   0.0013832   0.0012526
   0.0001330   0.0015088   0.0002196   0.0024710  -0.0002161   0.0013621
  -0.0001205   0.0018301  -0.0004409   0.0005605   0.0001035   0.0002223
   0.0009854  -0.0001229   0.0008795  -0.0004076  -0.0000686   0.0004876
  -0.0001444   0.0009973  -0.0003317  -0.0001394  -0.0005766  -0.0001698
   0.0014053  -0.0000535   0.0014279  -0.0001662   0.0005417   0.0000327
   0.0004672  -0.0003469   0.0003409   0.0016862   0.0011786   0.0014138
   0.0011603  -0.0003108   0.0010108  -0.0002519   0.0002302   0.0065129
   0.0003793   0.0063301   0.0064700   0.0056518   0.0047828   0.0056641
   0.0003110   0.0045050   0.0004713   0.0044530   0.0000439   0.0073078
   0.0001051   0.0066489   0.0003612  -0.0002877   0.0002998  -0.0002324
   0.0061671   0.0005114   0.0073223   0.0002872   1.4051553   3.2681806
   1.3069769   1.2909508   0.7787322   1.7399480   1.3869551   1.7255355
   1.8292219   4.2056929   0.8684828   1.8034223   1.6058973   0.8203355
   1.4871930   1.3605849   0.8452097   4.2119383   3.7441920   4.2085980
   1.3628145   1.2854104  -1.3550804   1.3405602  -0.0047331  -0.2362226
  -0.0035549  -0.2308912  -0.2053492  -0.2664353  -0.2516633  -0.2806196
  -0.0042148  -0.2022331   0.0016972  -0.2139249  -0.0242936  -0.2333632
  -0.0304839  -0.2499065  -0.0163096   0.0000457  -0.0214598   0.0025488
  -0.2571328   0.0001992  -0.2093266  -0.0012651   0.1668314  -0.1410682
  -0.4007316  -0.4512885  -0.2873914   0.2407668   0.1369079   0.1864282
  -0.0175273   0.0015022  -0.0083726  -0.0195619  -0.0248091  -0.0233055
  -0.0238501  -0.0094195  -0.0228191   0.0541991  -0.0247413  -0.0280648
  -0.0265390  -0.0190717  -0.0440306  -0.0261220  -0.0150714   0.0866897
   0.0203978   0.0681123  -0.0113671  -0.0253716   0.0172439  -0.0111388
  -0.0182869   0.0174327  -0.0225908  -0.0263260  -0.0023728  -0.0249354
  -0.0311253  -0.0195520  -0.0233223   0.1141829  -0.0135203  -0.0419232
  -0.0251931  -0.0040904  -0.0164066  -0.0356115  -0.0208896   0.0864372
   0.0171666   0.0813678  -0.0152109  -0.0142666   0.0253046  -0.0129143
  -0.0382605  -0.0104471  -0.0349559  -0.0134684  -0.0239885  -0.0358073
  -0.0521769  -0.0314810  -0.0490447   0.1433935  -0.0041103  -0.0298202
  -0.0629648  -0.0157102  -0.0915680  -0.0748882  -0.0052668   0.1238251
  -0.0063868   0.1437944  -0.0649855  -0.0545168   0.0680356  -0.0277237
   0.0015272  -0.0055340  -0.0239612  -0.0533704  -0.0113640  -0.0331058
  -0.0569356  -0.0187567  -0.0233296   0.0851533  -0.0175764  -0.0395944
  -0.0341835  -0.0117753  -0.0266839  -0.0404590  -0.0089747   0.0821763
   0.0172081   0.0936222   0.0090880  -0.0017240   0.0251330  -0.0129959
   1.2654712   1.2066362   1.6631800   1.5424837   0.2053468  -0.2131027
  -0.1698160  -0.1506505  -0.3036810  -0.2421144  -0.3073483  -0.2588451
  -0.0069841   0.0039862  -0.0038283  -0.0059337   0.0030524   0.0214502
  -0.0089394   0.0120850   0.0100569   0.0171729   0.0189691   0.0204751
   0.0007553   0.0159242  -0.0033476   0.0162344  -0.0081992   0.0289766
  -0.0105670   0.0200656  -0.0026285   0.0006267  -0.0001796  -0.0012499
   0.0012521  -0.0095989   0.0025612   0.0054821  -0.0030424  -0.0045423
  -0.0038421  -0.0021769   0.0000156  -0.0086539  -0.0034799  -0.0031776
  -0.0017653   0.0001916  -0.0004171  -0.0009685   0.0014207  -0.0441026
   0.0021260  -0.0476621  -0.0322245  -0.0504580  -0.0517538  -0.0574252
  -0.0014645  -0.0433984  -0.0000561  -0.0382415  -0.0021026  -0.0587047
  -0.0026244  -0.0621276  -0.0029876  -0.0022069  -0.0052460   0.0022825
  -0.0607185  -0.0004845  -0.0511747  -0.0003954  -0.0003193  -0.0453215
   0.0001857  -0.0549316   0.0059987  -0.0043928   0.0031983  -0.0007470
  -0.0532353  -0.0016066  -0.0534068  -0.0003063  -0.0283650   0.0010617
  -0.0394200  -0.0018272  -0.0509624  -0.0532075  -0.0506579  -0.0485990
  -0.0589894   0.0021408  -0.0509354   0.0030968  -0.0106798   0.0256042
  -0.0035942   0.0274788  -0.0065284  -0.0023792   0.0005228  -0.0034644
   0.0271015   0.0078887   0.0294308  -0.0111020   0.0210727  -0.0039471
   0.0242916   0.0042873   0.0291663   0.0353088   0.0319806   0.0284860
   0.0196197  -0.0083502   0.0305343  -0.0094045  -0.0056902  -0.0032549
   0.0034208  -0.0019462   0.0037108   0.0001131   0.0024679  -0.0050281
   0.0076040   0.0031628   0.0045699   0.0068876   0.0056667  -0.0078334
   0.0065667   0.0001965   0.0006764   0.0032982   0.0044172   0.0046077
  -0.0004500   0.0016810   0.0032890   0.0005146  -0.0022184   0.0004020
  -0.0014673   0.0071721   0.0283406  -0.0044864   0.0188723   0.0073456
   0.0026912  -0.1233688   0.0014385  -0.1296771  -0.1221949  -0.1133316
  -0.0928879  -0.1127932  -0.0023304  -0.0874878   0.0004244  -0.0807216
  -0.0027693  -0.1459148  -0.0030134  -0.1262455  -0.0045460   0.0058145
  -0.0081283   0.0039463
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1253.91 TCPU     1235.68
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1263.40 TCPU     1245.07
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1265.69 TCPU     1247.35
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980343514   1455.9980040139
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1270.47 TCPU     1252.10
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  51 ETOT(AU) -4.791871419868E+04 DETOT -7.80E-04 tst  2.58E-03 PX  8.83E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1271.61 TCPU     1253.24
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1276.97 TCPU     1258.51
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2100628E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5181178E-01 AU
 DIRECT ENERGY BAND GAP:  -1.1360 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1916362E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1612784E-01 AU
 DIRECT ENERGY BAND GAP:  -0.6665 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1276.97 TCPU     1258.51
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1277.12 TCPU     1258.66
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1278.05 TCPU     1259.59
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1278.05 TCPU     1259.59
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8655614   5.9201716   5.8669864   5.9272610   5.9944736   5.9699000
   6.0024461   5.9744589   5.9750458   5.9768590   5.9810900   5.9796486
   6.0002031   5.9757752   6.0055920   5.9717776   6.0029229   5.9739390
   5.9949555   5.9785040   5.9932821   5.9998500   6.0004162   5.9907998
   5.9752671   5.9970689   5.9672987   6.0022374   0.9146419   0.8628977
   0.9027868   0.8870897   0.8656292   0.8570080   0.8597032   0.8655229
   0.9004398   0.8892191   0.8972482   0.8782718   0.8780594   0.8648625
   0.8852602   0.8605471   0.8966500   0.9069138   0.9042109   0.8951727
   0.8825620   0.8992379   0.8716260   0.9165445   0.9118290   0.8612311
   0.8911280   0.8646921   0.8763380   0.8945756   0.8967421   0.8945660
   0.8448981   0.8639562   0.8506960   0.8781008   0.8695281   0.8924831
   0.8808172   0.8990389   0.8528238   0.8493762   0.8411806   0.8484077
   0.8824531   0.9101096   0.8541284   0.8937910   0.8581679   0.8394871
   0.8534422   0.8355169   0.8632442   0.8693709   0.8881630   0.8833305
   0.8937894   0.8759147   0.8787629   0.8769644   0.8999642   0.8689352
   0.9070675   0.8657239   0.8924375   0.8867052   0.8964774   0.8955037
   0.8370677   0.8556619   0.8359952   0.8570806  24.8916125  24.8168289
  24.8762381  24.8882706  24.9332661  24.9383794  24.8842482  24.9238054
  24.9414671  24.7132241  24.9301089  24.9346532  24.9210860  24.9554333
  24.8891690  24.8723270  24.9467574  24.7059307  24.8825566  24.7109066
  24.8929718  24.8807974  24.8659193  24.8833197   7.1879388   7.1294000
   7.1882355   7.1108286   7.1147288   7.1067559   7.1130852   7.0963700
   7.1874840   7.1315576   7.1830830   7.1423576   7.1691856   7.1078074
   7.1682754   7.1084659   7.1805799   7.1789110   7.1738720   7.1920011
   7.1168425   7.1944439   7.1251629   7.1837744   8.6661991   8.6928338
   8.6198958   8.6074190   8.6523299   8.6435262   8.6682216   8.6666381
   8.3896554   8.4299160   8.4048310   8.3985209   8.4167518   8.4564405
   8.4564299   8.4607707   8.4531084   8.4611293   8.4241705   8.4478931
   8.4601187   8.4313226   8.4434371   8.4427075   8.4245100   8.4602907
   8.4607719   8.4635912   8.3813589   8.4047879   8.4007341   8.3873498
   8.4039711   8.4485273   8.4198125   8.4155850   8.4465161   8.4716379
   8.4484731   8.4718997   8.4735892   8.4845384   8.4404833   8.4679773
   8.4739878   8.4412855   8.4531426   8.4409380   8.4416866   8.4920450
   8.4988634   8.4838626   8.4075366   8.4154690   8.4176182   8.4115219
   8.4658593   8.5020990   8.4793878   8.4770798   8.4879841   8.5209479
   8.5030529   8.5185960   8.5272805   8.5273552   8.4895221   8.5320906
   8.5137673   8.4818494   8.4802680   8.4853713   8.4969920   8.5334386
   8.5383676   8.5268583   8.4535596   8.4623302   8.4856733   8.4701276
   8.4338311   8.4770542   8.4582133   8.4421647   8.4722071   8.4967652
   8.4698914   8.4988739   8.5005632   8.5042404   8.4648491   8.4912360
   8.5003721   8.4723552   8.4908366   8.4702972   8.4640025   8.5093376
   8.5034392   8.5022809   8.4414580   8.4543963   8.4650069   8.4478692
   8.3705306   8.3669824   8.1093582   8.1919944   9.4490512   9.4408266
   9.4666844   9.4790382   9.4381186   9.4105093   9.3929395   9.4051284
   5.4431356   5.4727922   5.4603836   5.4625877   6.2472532   6.2435695
   6.2459860   6.2470478   6.2419692   6.2415824   6.2426477   6.2442347
   6.2340626   6.2451689   6.2400622   6.2389147   6.2380375   6.2458754
   6.2428108   6.2489143   6.2422623   6.2454309   6.2379259   6.2400093
   5.4508886   5.4523582   5.4671338   5.4693451   5.4456226   5.4705521
   5.4291016   5.4445687   5.4601522   5.4504017   5.4605957   5.4357727
   5.4540539   5.4704509   5.4575948   5.4625517   5.8994354   5.8576743
   5.8964299   5.8671651   5.8503540   5.8523649   5.8512992   5.8603307
   5.8935748   5.8720948   5.8937568   5.8640052   5.8748219   5.8519310
   5.8796023   5.8513289   5.8876036   5.8959302   5.8979890   5.8841057
   5.8580876   5.8919913   5.8566026   5.8966267   5.9332976   5.8934524
   5.9182759   5.8890637   5.9048116   5.9249959   5.9130681   5.9274794
   5.8808491   5.9058905   5.8865716   5.9159005   5.8960359   5.9283826
   5.9034901   5.9319735   5.8918915   5.8929146   5.8892430   5.8873036
   5.9099154   5.9345359   5.8884577   5.9198675   6.2610966   6.2512286
   6.2517152   6.2574901   6.2445880   6.2419824   6.2514190   6.2461338
   6.2483486   6.2487880   6.2500471   6.2503978   6.2418458   6.2511280
   6.2491928   6.2504337   6.2544657   6.2513260   6.2439010   6.2538032
   6.2585130   6.2502765   6.2589830   6.2569898   5.4579456   5.4625135
   5.4747207   5.4562178   5.4630184   5.4525719   5.4509643   5.4670244
   5.4567974   5.4272477   5.4790522   5.4404026   5.4596789   5.4595666
   5.4626100   5.4470235   5.4643883   5.4418921   5.4624521   5.4312658
   5.4638058   5.4627415   5.4730359   5.4492761   5.4732014   5.4618054
   5.4367766   5.4674160   6.2589426   6.2439213   6.2518332   6.2513479
   5.9265997   5.8766809   5.9230349   5.8670367   5.8741697   5.8772836
   5.8978974   5.8965731   5.9303379   5.8804716   5.9340794   5.8929920
   5.9194567   5.8725019   5.9284878   5.8820210   5.9339803   5.9244823
   5.9277822   5.9168199
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1204380  -0.0025283  -0.1536598  -0.0010141  -0.0020248  -0.0587061
  -0.0021060  -0.0710055  -0.0829507  -0.0629124  -0.0247119  -0.0530131
   0.0014885  -0.0467418  -0.0014777  -0.0354266  -0.0038564  -0.0806507
  -0.0010948  -0.0577461  -0.0041111   0.0030866  -0.0021010  -0.0004986
  -0.0448696   0.0003598  -0.0989059   0.0009315  -0.0004943   0.0001703
  -0.0003726   0.0002642   0.0011893   0.0009314   0.0013882   0.0012535
   0.0001260   0.0015351   0.0002210   0.0024995  -0.0002294   0.0013631
  -0.0001320   0.0018354  -0.0004626   0.0005617   0.0000717   0.0002214
   0.0009957  -0.0001271   0.0008850  -0.0004152  -0.0000744   0.0004981
  -0.0001524   0.0010087  -0.0003309  -0.0001614  -0.0005767  -0.0001891
   0.0014089  -0.0000683   0.0014280  -0.0001833   0.0005707   0.0000296
   0.0004873  -0.0003546   0.0003453   0.0016829   0.0011810   0.0014103
   0.0011690  -0.0003115   0.0010179  -0.0002529   0.0002322   0.0065237
   0.0003813   0.0063389   0.0064508   0.0056616   0.0047614   0.0056614
   0.0003037   0.0044939   0.0004672   0.0044274   0.0000416   0.0073059
   0.0001010   0.0066459   0.0003698  -0.0002866   0.0003060  -0.0002322
   0.0061753   0.0005008   0.0073483   0.0002741   1.4052320   3.2681132
   1.3057748   1.2917528   0.7778384   1.7399376   1.3872783   1.7253260
   1.8291503   4.2057482   0.8671676   1.8031584   1.6060753   0.8207888
   1.4874272   1.3603296   0.8451169   4.2118281   3.7436862   4.2085786
   1.3636782   1.2854086  -1.3544151   1.3405346  -0.0049157  -0.2360001
  -0.0037324  -0.2307092  -0.2050381  -0.2663159  -0.2510955  -0.2805293
  -0.0042280  -0.1996615   0.0015300  -0.2114973  -0.0256503  -0.2337433
  -0.0319636  -0.2502698  -0.0181596   0.0000200  -0.0231701   0.0025183
  -0.2569294   0.0001462  -0.2090523  -0.0012860   0.1669836  -0.1432101
  -0.4006953  -0.4514067  -0.2876602   0.2401350   0.1401392   0.1866156
  -0.0175372   0.0013860  -0.0083049  -0.0195224  -0.0248157  -0.0233294
  -0.0237955  -0.0094200  -0.0228372   0.0543504  -0.0247772  -0.0280015
  -0.0265157  -0.0190303  -0.0440198  -0.0260627  -0.0150709   0.0864812
   0.0202023   0.0680924  -0.0114051  -0.0253815   0.0171896  -0.0111998
  -0.0183208   0.0173439  -0.0225688  -0.0263401  -0.0022891  -0.0249038
  -0.0310479  -0.0195714  -0.0232524   0.1140573  -0.0134432  -0.0420468
  -0.0251974  -0.0041092  -0.0164393  -0.0356606  -0.0208969   0.0864710
   0.0170999   0.0814295  -0.0151968  -0.0142846   0.0252274  -0.0128893
  -0.0382873  -0.0105703  -0.0349302  -0.0134961  -0.0240457  -0.0357998
  -0.0521713  -0.0316997  -0.0490208   0.1433315  -0.0039601  -0.0298510
  -0.0628935  -0.0157375  -0.0916478  -0.0749193  -0.0051949   0.1237174
  -0.0068166   0.1438601  -0.0649469  -0.0545523   0.0679237  -0.0276791
   0.0015168  -0.0055902  -0.0239108  -0.0535256  -0.0113676  -0.0330733
  -0.0571631  -0.0187763  -0.0232961   0.0851442  -0.0175700  -0.0397024
  -0.0341753  -0.0117937  -0.0264440  -0.0404159  -0.0089451   0.0822079
   0.0171137   0.0936243   0.0090383  -0.0016980   0.0250556  -0.0130162
   1.2659143   1.2073418   1.6632078   1.5426593   0.2049641  -0.2140230
  -0.1698628  -0.1498539  -0.3036995  -0.2421065  -0.3073787  -0.2596381
  -0.0069991   0.0040200  -0.0038355  -0.0059300   0.0030559   0.0215178
  -0.0089168   0.0121973   0.0101254   0.0171927   0.0189838   0.0204914
   0.0006845   0.0160003  -0.0033827   0.0162611  -0.0082555   0.0290445
  -0.0106114   0.0201883  -0.0026152   0.0005452  -0.0002598  -0.0012575
   0.0012133  -0.0095898   0.0025440   0.0055504  -0.0030482  -0.0045450
  -0.0038221  -0.0021663   0.0000269  -0.0086589  -0.0034769  -0.0031835
  -0.0018032   0.0001892  -0.0004101  -0.0009800   0.0013917  -0.0441396
   0.0020910  -0.0477486  -0.0322172  -0.0504508  -0.0516661  -0.0574547
  -0.0013922  -0.0430737  -0.0000585  -0.0380177  -0.0021830  -0.0587585
  -0.0026553  -0.0622309  -0.0032390  -0.0021856  -0.0053818   0.0022801
  -0.0608259  -0.0004036  -0.0512640  -0.0003025  -0.0002307  -0.0454338
   0.0002992  -0.0550749   0.0059407  -0.0044984   0.0031880  -0.0008562
  -0.0533167  -0.0016086  -0.0534382  -0.0002622  -0.0281436   0.0010650
  -0.0391157  -0.0017497  -0.0510270  -0.0530143  -0.0506571  -0.0484007
  -0.0590860   0.0021162  -0.0510312   0.0030831  -0.0108112   0.0257383
  -0.0037091   0.0275822  -0.0065061  -0.0024043   0.0005248  -0.0035030
   0.0272307   0.0078054   0.0295117  -0.0112182   0.0210981  -0.0039835
   0.0242793   0.0042075   0.0292045   0.0352843   0.0319678   0.0285092
   0.0197623  -0.0083329   0.0306428  -0.0093937  -0.0056900  -0.0032538
   0.0033990  -0.0019556   0.0037045   0.0001135   0.0024396  -0.0050292
   0.0076184   0.0031567   0.0045918   0.0069165   0.0056837  -0.0078482
   0.0065922   0.0001665   0.0006786   0.0033636   0.0044301   0.0046133
  -0.0004073   0.0016939   0.0033011   0.0005035  -0.0022340   0.0004008
  -0.0014726   0.0071899   0.0284897  -0.0046357   0.0189779   0.0072508
   0.0026660  -0.1235187   0.0013892  -0.1297696  -0.1216204  -0.1134994
  -0.0924195  -0.1127573  -0.0022186  -0.0869306   0.0004483  -0.0799908
  -0.0027937  -0.1458025  -0.0029901  -0.1261522  -0.0048350   0.0057566
  -0.0084072   0.0039311
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1278.12 TCPU     1259.64
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1287.61 TCPU     1269.04
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1289.90 TCPU     1271.32
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980342858   1455.9980040125
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1294.68 TCPU     1276.07
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  52 ETOT(AU) -4.791871498713E+04 DETOT -7.88E-04 tst  2.80E-03 PX  9.30E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1295.82 TCPU     1277.20
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1300.97 TCPU     1282.28
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2101144E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5111424E-01 AU
 DIRECT ENERGY BAND GAP:  -1.1157 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1918810E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1565439E-01 AU
 DIRECT ENERGY BAND GAP:  -0.6469 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1300.98 TCPU     1282.28
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1301.12 TCPU     1282.42
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1302.06 TCPU     1283.35
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1302.06 TCPU     1283.35
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8656214   5.9201889   5.8670008   5.9272623   5.9944645   5.9699204
   6.0024210   5.9744885   5.9751758   5.9768312   5.9811540   5.9796406
   6.0001690   5.9760936   6.0055325   5.9720904   6.0027824   5.9739411
   5.9948822   5.9784911   5.9931212   5.9998796   6.0001896   5.9908376
   5.9752810   5.9970782   5.9673118   6.0022283   0.9145687   0.8629495
   0.9027839   0.8870356   0.8657274   0.8570078   0.8598062   0.8655397
   0.9004405   0.8894071   0.8972133   0.8785265   0.8779363   0.8648486
   0.8851444   0.8605391   0.8964843   0.9069130   0.9040264   0.8952148
   0.8825395   0.8992745   0.8716489   0.9165076   0.9117655   0.8611991
   0.8911655   0.8647443   0.8764012   0.8943968   0.8967454   0.8944027
   0.8448778   0.8638659   0.8507007   0.8779596   0.8698066   0.8924770
   0.8810356   0.8989923   0.8528222   0.8494943   0.8412049   0.8485035
   0.8823911   0.9100209   0.8541781   0.8938120   0.8581594   0.8395027
   0.8534540   0.8355597   0.8633740   0.8693787   0.8882120   0.8832932
   0.8938122   0.8761662   0.8787960   0.8772213   0.8998868   0.8689668
   0.9069641   0.8657333   0.8922836   0.8866946   0.8963110   0.8954800
   0.8370896   0.8556580   0.8359898   0.8570678  24.8915811  24.8168296
  24.8761585  24.8882499  24.9331915  24.9382593  24.8841761  24.9237847
  24.9413913  24.7132001  24.9300995  24.9346730  24.9210138  24.9552965
  24.8893053  24.8723043  24.9466437  24.7060207  24.8824473  24.7109017
  24.8928346  24.8807650  24.8659789  24.8832358   7.1878901   7.1293970
   7.1881528   7.1109138   7.1149121   7.1067784   7.1133240   7.0963936
   7.1874239   7.1324341   7.1830627   7.1431543   7.1687373   7.1077211
   7.1678004   7.1084001   7.1798231   7.1789513   7.1731348   7.1919989
   7.1169020   7.1944027   7.1251764   7.1837972   8.6662268   8.6922878
   8.6198752   8.6074392   8.6522409   8.6435969   8.6686228   8.6666745
   8.3896603   8.4298417   8.4048254   8.3985894   8.4167990   8.4564484
   8.4563849   8.4606827   8.4531264   8.4612269   8.4241647   8.4480236
   8.4601643   8.4313890   8.4435085   8.4427372   8.4244902   8.4603829
   8.4606237   8.4635821   8.3815000   8.4047545   8.4007262   8.3873683
   8.4040157   8.4484847   8.4197973   8.4156354   8.4465297   8.4716123
   8.4485126   8.4718153   8.4736437   8.4845829   8.4404823   8.4679693
   8.4740403   8.4413157   8.4532160   8.4409691   8.4417165   8.4920352
   8.4987954   8.4838727   8.4076443   8.4154806   8.4176058   8.4115101
   8.4658893   8.5020316   8.4793782   8.4771048   8.4879626   8.5209642
   8.5029408   8.5185321   8.5272738   8.5273624   8.4895572   8.5320238
   8.5138442   8.4819432   8.4803947   8.4853938   8.4970485   8.5335706
   8.5382369   8.5268507   8.4537483   8.4623708   8.4856167   8.4701740
   8.4339165   8.4770272   8.4582041   8.4421925   8.4722084   8.4968158
   8.4699280   8.4988865   8.5005875   8.5042759   8.4648495   8.4912420
   8.5003297   8.4723779   8.4909244   8.4703270   8.4640123   8.5093363
   8.5034442   8.5022559   8.4415446   8.4544031   8.4649535   8.4478686
   8.3699822   8.3665705   8.1093726   8.1918417   9.4491240   9.4406707
   9.4666177   9.4790423   9.4378662   9.4105476   9.3930279   9.4052428
   5.4431457   5.4727671   5.4604042   5.4625528   6.2472824   6.2436092
   6.2460086   6.2470914   6.2420156   6.2415883   6.2426643   6.2442627
   6.2340692   6.2451368   6.2400696   6.2389295   6.2380565   6.2458795
   6.2428265   6.2488993   6.2422963   6.2453965   6.2379305   6.2400153
   5.4509004   5.4523271   5.4671112   5.4692763   5.4457727   5.4705457
   5.4292603   5.4445271   5.4601346   5.4504177   5.4605224   5.4358435
   5.4540354   5.4704148   5.4576055   5.4625384   5.8993492   5.8576996
   5.8963919   5.8671236   5.8504762   5.8523329   5.8514253   5.8602580
   5.8935302   5.8724067   5.8936710   5.8643514   5.8747176   5.8519519
   5.8795226   5.8513305   5.8873770   5.8959809   5.8977479   5.8841850
   5.8581209   5.8920335   5.8566371   5.8966238   5.9332523   5.8934222
   5.9183371   5.8891582   5.9049397   5.9248106   5.9131153   5.9273034
   5.8808836   5.9058440   5.8865967   5.9158269   5.8963460   5.9283429
   5.9037722   5.9318833   5.8918577   5.8930476   5.8891951   5.8874607
   5.9098194   5.9344495   5.8884914   5.9198704   6.2610676   6.2512368
   6.2517051   6.2574719   6.2446187   6.2419930   6.2513919   6.2461393
   6.2483478   6.2488039   6.2500590   6.2504250   6.2418614   6.2511268
   6.2491452   6.2504326   6.2544726   6.2513134   6.2439290   6.2537999
   6.2585110   6.2503188   6.2589954   6.2570035   5.4578958   5.4624923
   5.4747151   5.4561959   5.4630572   5.4525528   5.4509944   5.4669440
   5.4568154   5.4273750   5.4789980   5.4405566   5.4596624   5.4595787
   5.4625791   5.4470150   5.4642914   5.4418807   5.4622975   5.4312877
   5.4637677   5.4626908   5.4730540   5.4493145   5.4732178   5.4617140
   5.4367661   5.4672541   6.2588601   6.2439326   6.2518089   6.2513346
   5.9265271   5.8766483   5.9230209   5.8671071   5.8744846   5.8772777
   5.8979828   5.8964151   5.9303251   5.8810887   5.9340524   5.8935931
   5.9193469   5.8726044   5.9282927   5.8820023   5.9335738   5.9245032
   5.9273573   5.9168413
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1205613  -0.0023871  -0.1540578  -0.0008486  -0.0020387  -0.0586826
  -0.0021218  -0.0708399  -0.0823262  -0.0629614  -0.0243891  -0.0529815
   0.0013940  -0.0460388  -0.0015014  -0.0346741  -0.0040990  -0.0804191
  -0.0013059  -0.0575501  -0.0043987   0.0030237  -0.0025664  -0.0005157
  -0.0447741   0.0002742  -0.0989691   0.0008267  -0.0004923   0.0001763
  -0.0003735   0.0002734   0.0012129   0.0009321   0.0013925   0.0012543
   0.0001193   0.0015609   0.0002225   0.0025264  -0.0002421   0.0013638
  -0.0001426   0.0018401  -0.0004840   0.0005626   0.0000393   0.0002206
   0.0010055  -0.0001309   0.0008903  -0.0004224  -0.0000799   0.0005085
  -0.0001600   0.0010196  -0.0003300  -0.0001836  -0.0005766  -0.0002086
   0.0014122  -0.0000825   0.0014278  -0.0002001   0.0005992   0.0000265
   0.0005065  -0.0003622   0.0003497   0.0016791   0.0011832   0.0014063
   0.0011771  -0.0003123   0.0010246  -0.0002540   0.0002343   0.0065340
   0.0003832   0.0063470   0.0064300   0.0056712   0.0047394   0.0056588
   0.0002967   0.0044803   0.0004635   0.0044000   0.0000400   0.0073033
   0.0000975   0.0066424   0.0003795  -0.0002853   0.0003136  -0.0002319
   0.0061831   0.0004907   0.0073733   0.0002616   1.4053016   3.2680738
   1.3046048   1.2925497   0.7769402   1.7399235   1.3875983   1.7251335
   1.8290775   4.2058059   0.8658851   1.8029305   1.6062447   0.8212350
   1.4877498   1.3600829   0.8450229   4.2117210   3.7431648   4.2085626
   1.3645007   1.2854069  -1.3537586   1.3405056  -0.0051064  -0.2357782
  -0.0039172  -0.2305334  -0.2047223  -0.2662029  -0.2505064  -0.2804364
  -0.0042482  -0.1970532   0.0013598  -0.2090143  -0.0270425  -0.2341210
  -0.0334809  -0.2506242  -0.0201198  -0.0000059  -0.0249898   0.0024859
  -0.2567203   0.0000930  -0.2087898  -0.0013077   0.1671375  -0.1453927
  -0.4006532  -0.4514821  -0.2879234   0.2395113   0.1433167   0.1867927
  -0.0175468   0.0012763  -0.0082389  -0.0194829  -0.0248170  -0.0233529
  -0.0237445  -0.0094215  -0.0228559   0.0545073  -0.0248158  -0.0279308
  -0.0264912  -0.0189900  -0.0440009  -0.0260063  -0.0150699   0.0862733
   0.0199985   0.0680731  -0.0114425  -0.0253911   0.0171375  -0.0112590
  -0.0183537   0.0172585  -0.0225477  -0.0263526  -0.0022065  -0.0248713
  -0.0309714  -0.0195878  -0.0231855   0.1139248  -0.0133701  -0.0421593
  -0.0252017  -0.0041277  -0.0164708  -0.0357061  -0.0209051   0.0865017
   0.0170315   0.0814947  -0.0151838  -0.0143031   0.0251520  -0.0128644
  -0.0383197  -0.0106992  -0.0349060  -0.0135246  -0.0241022  -0.0357938
  -0.0521808  -0.0319162  -0.0490010   0.1432679  -0.0038151  -0.0298796
  -0.0628147  -0.0157611  -0.0917049  -0.0749502  -0.0051247   0.1235973
  -0.0072532   0.1439189  -0.0648992  -0.0545830   0.0678122  -0.0276351
   0.0015083  -0.0056466  -0.0238628  -0.0536654  -0.0113727  -0.0330408
  -0.0573766  -0.0187938  -0.0232607   0.0851356  -0.0175691  -0.0398017
  -0.0341699  -0.0118148  -0.0262048  -0.0403725  -0.0089143   0.0822451
   0.0170129   0.0936249   0.0089875  -0.0016733   0.0249789  -0.0130386
   1.2663713   1.2080491   1.6632243   1.5428417   0.2045891  -0.2148823
  -0.1699131  -0.1490770  -0.3037477  -0.2420942  -0.3073998  -0.2603928
  -0.0070120   0.0040538  -0.0038426  -0.0059256   0.0030589   0.0215797
  -0.0088951   0.0123056   0.0101864   0.0172126   0.0189872   0.0205062
   0.0006162   0.0160657  -0.0034159   0.0162775  -0.0083054   0.0291065
  -0.0106487   0.0203022  -0.0025956   0.0004669  -0.0003358  -0.0012644
   0.0011766  -0.0095803   0.0025287   0.0056169  -0.0030517  -0.0045481
  -0.0038032  -0.0021560   0.0000383  -0.0086624  -0.0034733  -0.0031890
  -0.0018405   0.0001871  -0.0004023  -0.0009914   0.0013622  -0.0441736
   0.0020558  -0.0478316  -0.0322060  -0.0504450  -0.0515672  -0.0574815
  -0.0013231  -0.0427291  -0.0000627  -0.0377764  -0.0022713  -0.0588077
  -0.0026942  -0.0623258  -0.0035073  -0.0021629  -0.0055330   0.0022769
  -0.0609255  -0.0003264  -0.0513511  -0.0002136  -0.0001459  -0.0455444
   0.0004079  -0.0552117   0.0058820  -0.0046177   0.0031772  -0.0009770
  -0.0533918  -0.0016178  -0.0534639  -0.0002230  -0.0279098   0.0010670
  -0.0387906  -0.0016753  -0.0510913  -0.0528111  -0.0506557  -0.0481942
  -0.0591750   0.0020919  -0.0511230   0.0030689  -0.0109356   0.0258686
  -0.0038184   0.0276791  -0.0064827  -0.0024229   0.0005275  -0.0035342
   0.0273510   0.0077276   0.0295840  -0.0113269   0.0211106  -0.0040172
   0.0242546   0.0041307   0.0292425   0.0352491   0.0319532   0.0285217
   0.0198988  -0.0083165   0.0307452  -0.0093831  -0.0056894  -0.0032519
   0.0033779  -0.0019645   0.0036995   0.0001142   0.0024142  -0.0050300
   0.0076328   0.0031521   0.0046136   0.0069471   0.0056993  -0.0078622
   0.0066151   0.0001379   0.0006792   0.0034270   0.0044422   0.0046188
  -0.0003660   0.0017071   0.0033125   0.0004933  -0.0022485   0.0003994
  -0.0014779   0.0072070   0.0286300  -0.0047802   0.0190798   0.0071598
   0.0026403  -0.1236620   0.0013397  -0.1298520  -0.1210244  -0.1136625
  -0.0919443  -0.1127228  -0.0021116  -0.0863250   0.0004678  -0.0792286
  -0.0028310  -0.1456822  -0.0029790  -0.1260530  -0.0051485   0.0056964
  -0.0087155   0.0039148
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1302.13 TCPU     1283.41
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1311.62 TCPU     1292.81
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1313.91 TCPU     1295.09
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980342221   1455.9980040128
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1318.69 TCPU     1299.84
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  53 ETOT(AU) -4.791871578342E+04 DETOT -7.96E-04 tst  3.57E-03 PX  9.91E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1319.84 TCPU     1300.97
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1324.97 TCPU     1306.03
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2101671E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.5040785E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0950 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1921237E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1518118E-01 AU
 DIRECT ENERGY BAND GAP:  -0.6274 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1324.97 TCPU     1306.03
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1325.12 TCPU     1306.18
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1326.06 TCPU     1307.11
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1326.06 TCPU     1307.11
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8656816   5.9202064   5.8670171   5.9272637   5.9944548   5.9699416
   6.0023946   5.9745183   5.9753075   5.9768041   5.9812184   5.9796316
   6.0001336   5.9764171   6.0054713   5.9724069   6.0026397   5.9739438
   5.9948083   5.9784784   5.9929544   5.9999106   5.9999520   5.9908766
   5.9752940   5.9970874   5.9673268   6.0022183   0.9144934   0.8630024
   0.9027809   0.8869801   0.8658264   0.8570082   0.8599103   0.8655553
   0.9004406   0.8896010   0.8971771   0.8787860   0.8778117   0.8648340
   0.8850255   0.8605311   0.8963089   0.9069119   0.9038299   0.8952577
   0.8825166   0.8993137   0.8716737   0.9164697   0.9117008   0.8611667
   0.8912055   0.8647980   0.8764659   0.8942068   0.8967487   0.8942280
   0.8448570   0.8637741   0.8507051   0.8778133   0.8700912   0.8924709
   0.8812604   0.8989441   0.8528193   0.8496128   0.8412305   0.8486010
   0.8823267   0.9099300   0.8542292   0.8938332   0.8581504   0.8395186
   0.8534656   0.8356020   0.8635054   0.8693877   0.8882603   0.8832552
   0.8938358   0.8764251   0.8788291   0.8774840   0.8998090   0.8689996
   0.9068579   0.8657420   0.8921212   0.8866837   0.8961351   0.8954558
   0.8371096   0.8556540   0.8359850   0.8570546  24.8915490  24.8168308
  24.8760805  24.8882279  24.9331195  24.9381396  24.8841030  24.9237714
  24.9413179  24.7131756  24.9300924  24.9347015  24.9209418  24.9551591
  24.8894450  24.8722831  24.9465301  24.7061106  24.8823409  24.7108957
  24.8926961  24.8807329  24.8660387  24.8831528   7.1878396   7.1293926
   7.1880678   7.1110000   7.1150982   7.1067984   7.1135654   7.0964181
   7.1873614   7.1333191   7.1830410   7.1439605   7.1682823   7.1076357
   7.1673196   7.1083350   7.1790365   7.1789921   7.1723709   7.1919971
   7.1169629   7.1943602   7.1251884   7.1838207   8.6662537   8.6917410
   8.6198562   8.6074777   8.6521523   8.6436652   8.6690190   8.6667096
   8.3896652   8.4297696   8.4048190   8.3986575   8.4168479   8.4564567
   8.4563375   8.4605955   8.4531444   8.4613251   8.4241582   8.4481595
   8.4602116   8.4314572   8.4435841   8.4427666   8.4244693   8.4604764
   8.4604697   8.4635726   8.3816398   8.4047203   8.4007174   8.3873868
   8.4040613   8.4484442   8.4197812   8.4156847   8.4465424   8.4715846
   8.4485512   8.4717329   8.4736995   8.4846288   8.4404807   8.4679712
   8.4740942   8.4413454   8.4532889   8.4410013   8.4417467   8.4920250
   8.4987255   8.4838819   8.4077526   8.4154917   8.4175919   8.4114976
   8.4659186   8.5019641   8.4793680   8.4771293   8.4879409   8.5209791
   8.5028236   8.5184721   8.5272659   8.5273697   8.4895922   8.5319594
   8.5139244   8.4820421   8.4805288   8.4854164   8.4971058   8.5337037
   8.5381065   8.5268441   8.4539395   8.4624120   8.4855594   8.4702202
   8.4340031   8.4770013   8.4581936   8.4422255   8.4722096   8.4968670
   8.4699678   8.4989043   8.5006127   8.5043114   8.4648497   8.4912540
   8.5002846   8.4723998   8.4910149   8.4703576   8.4640223   8.5093338
   8.5034492   8.5022307   8.4416299   8.4544103   8.4648988   8.4478666
   8.3694307   8.3661628   8.1093953   8.1916823   9.4491910   9.4405559
   9.4665492   9.4790425   9.4376029   9.4105865   9.3931198   9.4053669
   5.4431561   5.4727427   5.4604257   5.4625179   6.2473123   6.2436494
   6.2460320   6.2471349   6.2420620   6.2415947   6.2426815   6.2442901
   6.2340767   6.2451043   6.2400768   6.2389420   6.2380763   6.2458827
   6.2428416   6.2488841   6.2423331   6.2453600   6.2379375   6.2400218
   5.4509135   5.4522956   5.4670880   5.4692115   5.4459282   5.4705398
   5.4294237   5.4444851   5.4601168   5.4504332   5.4604482   5.4359154
   5.4540179   5.4703769   5.4576169   5.4625251   5.8992603   5.8577253
   5.8963523   5.8670819   5.8505990   5.8523006   5.8515515   5.8601832
   5.8934839   5.8727244   5.8935826   5.8647043   5.8746143   5.8519734
   5.8794407   5.8513324   5.8871397   5.8960332   5.8974942   5.8842667
   5.8581559   5.8920776   5.8566740   5.8966207   5.9332064   5.8933924
   5.9184009   5.8892562   5.9050701   5.9246162   5.9131637   5.9271178
   5.8809190   5.9057971   5.8866207   5.9157517   5.8966629   5.9283020
   5.9040614   5.9317906   5.8918228   5.8931789   5.8891480   5.8876193
   5.9097218   5.9343601   5.8885277   5.9198729   6.2610374   6.2512449
   6.2516942   6.2574517   6.2446499   6.2420052   6.2513646   6.2461447
   6.2483464   6.2488202   6.2500706   6.2504498   6.2418775   6.2511263
   6.2490963   6.2504313   6.2544800   6.2513007   6.2439580   6.2537970
   6.2585093   6.2503623   6.2590091   6.2570175   5.4578450   5.4624717
   5.4747088   5.4561761   5.4630968   5.4525338   5.4510237   5.4668639
   5.4568345   5.4275055   5.4789432   5.4407175   5.4596472   5.4595918
   5.4625484   5.4470061   5.4641906   5.4418713   5.4621361   5.4313103
   5.4637299   5.4626404   5.4730733   5.4493565   5.4732349   5.4616166
   5.4367547   5.4670870   6.2587771   6.2439432   6.2517847   6.2513204
   5.9264522   5.8766157   5.9230049   5.8671784   5.8748022   5.8772734
   5.8980657   5.8962535   5.9303125   5.8817194   5.9340241   5.8942051
   5.9192392   5.8727114   5.9280941   5.8819818   5.9331480   5.9245242
   5.9269118   5.9168634
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1206814  -0.0022534  -0.1544412  -0.0006913  -0.0020535  -0.0586653
  -0.0021395  -0.0706746  -0.0816979  -0.0630057  -0.0240804  -0.0529545
   0.0013017  -0.0453144  -0.0015251  -0.0339187  -0.0043435  -0.0801916
  -0.0015155  -0.0573648  -0.0046981   0.0029610  -0.0030500  -0.0005322
  -0.0446900   0.0001918  -0.0990250   0.0007255  -0.0004904   0.0001821
  -0.0003746   0.0002823   0.0012363   0.0009328   0.0013962   0.0012550
   0.0001128   0.0015862   0.0002242   0.0025516  -0.0002543   0.0013643
  -0.0001523   0.0018444  -0.0005050   0.0005632   0.0000064   0.0002199
   0.0010149  -0.0001343   0.0008955  -0.0004292  -0.0000851   0.0005188
  -0.0001673   0.0010301  -0.0003290  -0.0002059  -0.0005766  -0.0002283
   0.0014152  -0.0000963   0.0014273  -0.0002168   0.0006272   0.0000235
   0.0005248  -0.0003696   0.0003541   0.0016748   0.0011854   0.0014019
   0.0011847  -0.0003131   0.0010310  -0.0002551   0.0002363   0.0065439
   0.0003851   0.0063545   0.0064078   0.0056805   0.0047169   0.0056563
   0.0002900   0.0044641   0.0004601   0.0043708   0.0000392   0.0073002
   0.0000948   0.0066384   0.0003905  -0.0002838   0.0003227  -0.0002315
   0.0061906   0.0004813   0.0073975   0.0002497   1.4053642   3.2680615
   1.3034657   1.2933394   0.7760378   1.7399059   1.3879147   1.7249588
   1.8290036   4.2058659   0.8646340   1.8027392   1.6064059   0.8216736
   1.4881579   1.3598447   0.8449274   4.2116167   3.7426287   4.2085496
   1.3652822   1.2854054  -1.3531110   1.3404733  -0.0053051  -0.2355568
  -0.0041094  -0.2303634  -0.2044017  -0.2660961  -0.2498969  -0.2803410
  -0.0042753  -0.1944102   0.0011863  -0.2064781  -0.0284687  -0.2344965
  -0.0350342  -0.2509697  -0.0221891  -0.0000322  -0.0269178   0.0024518
  -0.2565056   0.0000395  -0.2085388  -0.0013303   0.1672932  -0.1476136
  -0.4006059  -0.4515142  -0.2881813   0.2388958   0.1464414   0.1869599
  -0.0175561   0.0011731  -0.0081746  -0.0194433  -0.0248129  -0.0233760
  -0.0236968  -0.0094240  -0.0228751   0.0546697  -0.0248571  -0.0278528
  -0.0264655  -0.0189507  -0.0439743  -0.0259526  -0.0150684   0.0860662
   0.0197866   0.0680542  -0.0114794  -0.0254004   0.0170875  -0.0113165
  -0.0183856   0.0171766  -0.0225274  -0.0263635  -0.0021249  -0.0248379
  -0.0308957  -0.0196011  -0.0231214   0.1137856  -0.0133009  -0.0422602
  -0.0252059  -0.0041458  -0.0165016  -0.0357483  -0.0209143   0.0865294
   0.0169616   0.0815635  -0.0151720  -0.0143222   0.0250786  -0.0128395
  -0.0383574  -0.0108333  -0.0348834  -0.0135537  -0.0241581  -0.0357893
  -0.0522051  -0.0321303  -0.0489850   0.1432027  -0.0036751  -0.0299058
  -0.0627281  -0.0157810  -0.0917401  -0.0749809  -0.0050562   0.1234652
  -0.0076961   0.1439711  -0.0648428  -0.0546092   0.0677010  -0.0275916
   0.0015016  -0.0057027  -0.0238170  -0.0537895  -0.0113790  -0.0330084
  -0.0575763  -0.0188087  -0.0232235   0.0851277  -0.0175731  -0.0398919
  -0.0341673  -0.0118387  -0.0259666  -0.0403288  -0.0088825   0.0822880
   0.0169060   0.0936241   0.0089357  -0.0016496   0.0249029  -0.0130631
   1.2668419   1.2087576   1.6632297   1.5430312   0.2042221  -0.2156780
  -0.1699667  -0.1483192  -0.3038244  -0.2420776  -0.3074118  -0.2611096
  -0.0070229   0.0040878  -0.0038494  -0.0059205   0.0030616   0.0216364
  -0.0088744   0.0124099   0.0102404   0.0172327   0.0189799   0.0205196
   0.0005503   0.0161204  -0.0034473   0.0162836  -0.0083491   0.0291631
  -0.0106792   0.0204076  -0.0025695   0.0003916  -0.0004075  -0.0012706
   0.0011419  -0.0095703   0.0025152   0.0056816  -0.0030529  -0.0045516
  -0.0037853  -0.0021462   0.0000499  -0.0086646  -0.0034690  -0.0031939
  -0.0018771   0.0001854  -0.0003939  -0.0010027   0.0013323  -0.0442048
   0.0020203  -0.0479109  -0.0321909  -0.0504406  -0.0514578  -0.0575056
  -0.0012573  -0.0423652  -0.0000687  -0.0375180  -0.0023671  -0.0588527
  -0.0027409  -0.0624126  -0.0037924  -0.0021388  -0.0056996   0.0022729
  -0.0610175  -0.0002529  -0.0514359  -0.0001286  -0.0000649  -0.0456534
   0.0005119  -0.0553421   0.0058225  -0.0047508   0.0031659  -0.0011097
  -0.0534611  -0.0016341  -0.0534841  -0.0001884  -0.0276641   0.0010676
  -0.0384454  -0.0016039  -0.0511554  -0.0525983  -0.0506538  -0.0479797
  -0.0592565   0.0020678  -0.0512111   0.0030541  -0.0110532   0.0259954
  -0.0039224   0.0277697  -0.0064583  -0.0024349   0.0005308  -0.0035578
   0.0274627   0.0076552   0.0296483  -0.0114281   0.0211102  -0.0040484
   0.0242177   0.0040568   0.0292803   0.0352036   0.0319370   0.0285240
   0.0200296  -0.0083011   0.0308418  -0.0093726  -0.0056886  -0.0032492
   0.0033575  -0.0019729   0.0036956   0.0001151   0.0023915  -0.0050304
   0.0076471   0.0031489   0.0046352   0.0069793   0.0057135  -0.0078756
   0.0066355   0.0001106   0.0006783   0.0034883   0.0044535   0.0046242
  -0.0003260   0.0017206   0.0033232   0.0004839  -0.0022619   0.0003978
  -0.0014833   0.0072235   0.0287620  -0.0049202   0.0191783   0.0070725
   0.0026141  -0.1237990   0.0012898  -0.1299249  -0.1204081  -0.1138210
  -0.0914627  -0.1126898  -0.0020094  -0.0856719   0.0004832  -0.0784357
  -0.0028807  -0.1455545  -0.0029796  -0.1259486  -0.0054866   0.0056340
  -0.0090534   0.0038974
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1326.13 TCPU     1307.17
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1335.62 TCPU     1316.56
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1337.90 TCPU     1318.84
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980341603   1455.9980040146
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1342.69 TCPU     1323.58
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  54 ETOT(AU) -4.791871658676E+04 DETOT -8.03E-04 tst  3.94E-03 PX  1.05E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1343.83 TCPU     1324.72
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1348.97 TCPU     1329.79
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2102213E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4969481E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0741 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1923644E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1470803E-01 AU
 DIRECT ENERGY BAND GAP:  -0.6080 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1348.97 TCPU     1329.79
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1349.12 TCPU     1329.94
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1350.07 TCPU     1330.87
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1350.07 TCPU     1330.87
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8657418   5.9202241   5.8670355   5.9272649   5.9944444   5.9699634
   6.0023667   5.9745483   5.9754408   5.9767778   5.9812834   5.9796215
   6.0000969   5.9767452   6.0054085   5.9727266   6.0024950   5.9739470
   5.9947338   5.9784660   5.9927818   5.9999432   5.9997039   5.9909168
   5.9753063   5.9970965   5.9673435   6.0022076   0.9144160   0.8630562
   0.9027778   0.8869230   0.8659262   0.8570091   0.8600153   0.8655696
   0.9004402   0.8898004   0.8971396   0.8790501   0.8776858   0.8648187
   0.8849036   0.8605232   0.8961241   0.9069105   0.9036215   0.8953014
   0.8824933   0.8993555   0.8717005   0.9164310   0.9116351   0.8611340
   0.8912479   0.8648534   0.8765321   0.8940058   0.8967517   0.8940419
   0.8448358   0.8636811   0.8507090   0.8776621   0.8703817   0.8924647
   0.8814915   0.8988942   0.8528152   0.8497317   0.8412573   0.8487000
   0.8822601   0.9098367   0.8542819   0.8938547   0.8581407   0.8395347
   0.8534772   0.8356439   0.8636384   0.8693980   0.8883079   0.8832165
   0.8938601   0.8766915   0.8788621   0.8777524   0.8997308   0.8690336
   0.9067488   0.8657500   0.8919502   0.8866726   0.8959494   0.8954312
   0.8371277   0.8556499   0.8359809   0.8570410  24.8915161  24.8168325
  24.8760041  24.8882041  24.9330499  24.9380202  24.8840291  24.9237653
  24.9412469  24.7131504  24.9300875  24.9347382  24.9208700  24.9550212
  24.8895876  24.8722633  24.9464167  24.7062006  24.8822374  24.7108886
  24.8925566  24.8807011  24.8660988  24.8830706   7.1877871   7.1293868
   7.1879805   7.1110871   7.1152870   7.1068160   7.1138094   7.0964434
   7.1872964   7.1342104   7.1830176   7.1447740   7.1678213   7.1075512
   7.1668338   7.1082705   7.1782228   7.1790335   7.1715831   7.1919958
   7.1170254   7.1943166   7.1251990   7.1838450   8.6662798   8.6911937
   8.6198389   8.6075342   8.6520643   8.6437311   8.6694097   8.6667433
   8.3896702   8.4296997   8.4048116   8.3987249   8.4168986   8.4564653
   8.4562877   8.4605092   8.4531625   8.4614239   8.4241511   8.4483007
   8.4602606   8.4315274   8.4436637   8.4427957   8.4244475   8.4605712
   8.4603101   8.4635626   8.3817781   8.4046854   8.4007077   8.3874054
   8.4041077   8.4484060   8.4197642   8.4157330   8.4465540   8.4715548
   8.4485889   8.4716526   8.4737568   8.4846762   8.4404785   8.4679831
   8.4741492   8.4413743   8.4533612   8.4410344   8.4417770   8.4920144
   8.4986538   8.4838903   8.4078615   8.4155022   8.4175766   8.4114846
   8.4659472   8.5018965   8.4793573   8.4771534   8.4879190   8.5209926
   8.5027012   8.5184159   8.5272570   8.5273770   8.4896272   8.5318976
   8.5140079   8.4821461   8.4806702   8.4854391   8.4971640   8.5338379
   8.5379765   8.5268386   8.4541328   8.4624539   8.4855014   8.4702662
   8.4340907   8.4769765   8.4581819   8.4422636   8.4722105   8.4969187
   8.4700108   8.4989272   8.5006387   8.5043469   8.4648496   8.4912721
   8.5002369   8.4724209   8.4911078   8.4703889   8.4640325   8.5093300
   8.5034541   8.5022051   8.4417142   8.4544177   8.4648428   8.4478634
   8.3688764   8.3657596   8.1094263   8.1915161   9.4492521   9.4404822
   9.4664790   9.4790386   9.4373290   9.4106259   9.3932152   9.4055004
   5.4431670   5.4727189   5.4604482   5.4624829   6.2473430   6.2436901
   6.2460562   6.2471781   6.2421083   6.2416016   6.2426993   6.2443168
   6.2340852   6.2450710   6.2400840   6.2389520   6.2380968   6.2458847
   6.2428560   6.2488686   6.2423728   6.2453212   6.2379470   6.2400289
   5.4509278   5.4522635   5.4670641   5.4691508   5.4460891   5.4705346
   5.4295916   5.4444427   5.4600986   5.4504482   5.4603732   5.4359883
   5.4540014   5.4703372   5.4576291   5.4625116   5.8991688   5.8577514
   5.8963111   5.8670402   5.8507223   5.8522678   5.8516778   5.8601064
   5.8934360   5.8730476   5.8934915   5.8650636   5.8745123   5.8519953
   5.8793565   5.8513345   5.8868921   5.8960871   5.8972283   5.8843506
   5.8581927   5.8921235   5.8567133   5.8966174   5.9331599   5.8933631
   5.9184673   5.8893575   5.9052029   5.9244130   5.9132134   5.9269229
   5.8809554   5.9057499   5.8866435   5.9156751   5.8969863   5.9282600
   5.9043572   5.9316954   5.8917867   5.8933084   5.8891017   5.8877795
   5.9096229   5.9342679   5.8885665   5.9198749   6.2610060   6.2512530
   6.2516824   6.2574293   6.2446817   6.2420190   6.2513372   6.2461502
   6.2483446   6.2488368   6.2500819   6.2504721   6.2418939   6.2511264
   6.2490460   6.2504297   6.2544881   6.2512880   6.2439881   6.2537943
   6.2585078   6.2504069   6.2590240   6.2570316   5.4577931   5.4624518
   5.4747018   5.4561585   5.4631373   5.4525149   5.4510523   5.4667841
   5.4568547   5.4276391   5.4788879   5.4408854   5.4596334   5.4596057
   5.4625179   5.4469971   5.4640859   5.4418638   5.4619679   5.4313335
   5.4636924   5.4625904   5.4730937   5.4494022   5.4732527   5.4615131
   5.4367426   5.4669147   6.2586936   6.2439529   6.2517606   6.2513054
   5.9263752   5.8765830   5.9229868   5.8672507   5.8751226   5.8772708
   5.8981459   5.8960883   5.9303002   5.8823625   5.9339943   5.8948271
   5.9191340   5.8728230   5.9278924   5.8819597   5.9327035   5.9245454
   5.9264461   5.9168864
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1207988  -0.0021269  -0.1548104  -0.0005417  -0.0020693  -0.0586537
  -0.0021590  -0.0705096  -0.0810659  -0.0630451  -0.0237851  -0.0529318
   0.0012113  -0.0445700  -0.0015489  -0.0331610  -0.0045899  -0.0799678
  -0.0017237  -0.0571900  -0.0050089   0.0028987  -0.0035515  -0.0005482
  -0.0446170   0.0001125  -0.0990736   0.0006279  -0.0004885   0.0001879
  -0.0003756   0.0002909   0.0012595   0.0009336   0.0013993   0.0012556
   0.0001064   0.0016108   0.0002261   0.0025750  -0.0002658   0.0013646
  -0.0001611   0.0018482  -0.0005253   0.0005637  -0.0000268   0.0002193
   0.0010238  -0.0001372   0.0009006  -0.0004357  -0.0000901   0.0005289
  -0.0001742   0.0010402  -0.0003278  -0.0002283  -0.0005764  -0.0002481
   0.0014178  -0.0001094   0.0014265  -0.0002331   0.0006546   0.0000205
   0.0005423  -0.0003767   0.0003585   0.0016700   0.0011874   0.0013970
   0.0011919  -0.0003141   0.0010371  -0.0002562   0.0002383   0.0065532
   0.0003871   0.0063614   0.0063841   0.0056896   0.0046939   0.0056538
   0.0002836   0.0044454   0.0004570   0.0043399   0.0000391   0.0072966
   0.0000927   0.0066340   0.0004028  -0.0002822   0.0003333  -0.0002311
   0.0061979   0.0004723   0.0074208   0.0002383   1.4054198   3.2680753
   1.3023565   1.2941197   0.7751310   1.7398850   1.3882266   1.7248031
   1.8289290   4.2059280   0.8634128   1.8025848   1.6065592   0.8221043
   1.4886486   1.3596148   0.8448305   4.2115150   3.7420786   4.2085395
   1.3660232   1.2854041  -1.3524723   1.3404378  -0.0055119  -0.2353361
  -0.0043090  -0.2301990  -0.2040763  -0.2659958  -0.2492681  -0.2802433
  -0.0043096  -0.1917351   0.0010094  -0.2038918  -0.0299275  -0.2348698
  -0.0366216  -0.2513067  -0.0243657  -0.0000586  -0.0289518   0.0024162
  -0.2562856  -0.0000141  -0.2082991  -0.0013538   0.1674505  -0.1498703
  -0.4005538  -0.4515032  -0.2884341   0.2382887   0.1495138   0.1871175
  -0.0175651   0.0010762  -0.0081118  -0.0194037  -0.0248036  -0.0233987
  -0.0236524  -0.0094275  -0.0228950   0.0548374  -0.0249009  -0.0277677
  -0.0264389  -0.0189125  -0.0439404  -0.0259017  -0.0150663   0.0858598
   0.0195667   0.0680357  -0.0115157  -0.0254095   0.0170397  -0.0113723
  -0.0184164   0.0170981  -0.0225080  -0.0263726  -0.0020442  -0.0248035
  -0.0308208  -0.0196112  -0.0230598   0.1136399  -0.0132352  -0.0423491
  -0.0252100  -0.0041635  -0.0165318  -0.0357873  -0.0209245   0.0865542
   0.0168901   0.0816357  -0.0151614  -0.0143416   0.0250072  -0.0128147
  -0.0384003  -0.0109725  -0.0348623  -0.0135833  -0.0242132  -0.0357863
  -0.0522438  -0.0323413  -0.0489727   0.1431360  -0.0035396  -0.0299293
  -0.0626337  -0.0157970  -0.0917539  -0.0750114  -0.0049892   0.1233216
  -0.0081447   0.1440171  -0.0647781  -0.0546310   0.0675902  -0.0275487
   0.0014968  -0.0057587  -0.0237732  -0.0538978  -0.0113864  -0.0329760
  -0.0577624  -0.0188209  -0.0231843   0.0851202  -0.0175820  -0.0399725
  -0.0341675  -0.0118651  -0.0257294  -0.0402850  -0.0088498   0.0823365
   0.0167933   0.0936220   0.0088830  -0.0016271   0.0248276  -0.0130896
   1.2673259   1.2094668   1.6632239   1.5432281   0.2038631  -0.2164082
  -0.1700237  -0.1475803  -0.3039283  -0.2420569  -0.3074149  -0.2617892
  -0.0070319   0.0041218  -0.0038560  -0.0059148   0.0030639   0.0216880
  -0.0088546   0.0125107   0.0102878   0.0172531   0.0189625   0.0205317
   0.0004867   0.0161643  -0.0034770   0.0162796  -0.0083869   0.0292147
  -0.0107033   0.0205051  -0.0025370   0.0003194  -0.0004746  -0.0012761
   0.0011092  -0.0095600   0.0025034   0.0057443  -0.0030520  -0.0045555
  -0.0037684  -0.0021367   0.0000615  -0.0086655  -0.0034642  -0.0031983
  -0.0019131   0.0001840  -0.0003848  -0.0010139   0.0013019  -0.0442334
   0.0019844  -0.0479868  -0.0321721  -0.0504375  -0.0513384  -0.0575272
  -0.0011947  -0.0419827  -0.0000765  -0.0372432  -0.0024700  -0.0588936
  -0.0027952  -0.0624916  -0.0040939  -0.0021134  -0.0058811   0.0022682
  -0.0611024  -0.0001828  -0.0515187  -0.0000474   0.0000125  -0.0457608
   0.0006115  -0.0554665   0.0057624  -0.0048974   0.0031541  -0.0012543
  -0.0535249  -0.0016571  -0.0534990  -0.0001585  -0.0274070   0.0010669
  -0.0380809  -0.0015354  -0.0512193  -0.0523767  -0.0506513  -0.0477577
  -0.0593311   0.0020439  -0.0512957   0.0030388  -0.0111644   0.0261189
  -0.0040214   0.0278544  -0.0064329  -0.0024402   0.0005347  -0.0035736
   0.0275665   0.0075878   0.0297050  -0.0115220   0.0210970  -0.0040773
   0.0241689   0.0039856   0.0293180   0.0351484   0.0319192   0.0285167
   0.0201551  -0.0082866   0.0309329  -0.0093622  -0.0056874  -0.0032458
   0.0033376  -0.0019810   0.0036928   0.0001161   0.0023713  -0.0050305
   0.0076614   0.0031472   0.0046566   0.0070128   0.0057263  -0.0078882
   0.0066536   0.0000847   0.0006760   0.0035475   0.0044639   0.0046295
  -0.0002873   0.0017345   0.0033333   0.0004753  -0.0022743   0.0003962
  -0.0014887   0.0072393   0.0288860  -0.0050558   0.0192735   0.0069887
   0.0025874  -0.1239300   0.0012394  -0.1299887  -0.1197727  -0.1139748
  -0.0909754  -0.1126583  -0.0019117  -0.0849726   0.0004946  -0.0776134
  -0.0029425  -0.1454199  -0.0029916  -0.1258395  -0.0058490   0.0055695
  -0.0094208   0.0038790
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1350.13 TCPU     1330.92
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1359.62 TCPU     1340.32
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1361.90 TCPU     1342.59
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980341005   1455.9980040182
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1366.69 TCPU     1347.35
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  55 ETOT(AU) -4.791871739620E+04 DETOT -8.09E-04 tst  5.06E-03 PX  1.11E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1367.83 TCPU     1348.48
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1377.59 TCPU     1358.14
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2102771E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4897751E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0531 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1926029E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1423485E-01 AU
 DIRECT ENERGY BAND GAP:  -0.5886 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1377.60 TCPU     1358.15
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1377.75 TCPU     1358.29
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1378.68 TCPU     1359.22
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1378.68 TCPU     1359.22
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8658020   5.9202420   5.8670558   5.9272661   5.9944335   5.9699859
   6.0023375   5.9745786   5.9755757   5.9767522   5.9813489   5.9796103
   6.0000590   5.9770769   6.0053442   5.9730489   6.0023485   5.9739509
   5.9946589   5.9784537   5.9926038   5.9999773   5.9994457   5.9909581
   5.9753177   5.9971055   5.9673620   6.0021961   0.9143364   0.8631109
   0.9027745   0.8868645   0.8660266   0.8570105   0.8601213   0.8655826
   0.9004393   0.8900052   0.8971008   0.8793185   0.8775586   0.8648026
   0.8847789   0.8605154   0.8959299   0.9069089   0.9034014   0.8953459
   0.8824698   0.8993999   0.8717293   0.9163913   0.9115683   0.8611010
   0.8912929   0.8649105   0.8765998   0.8937938   0.8967547   0.8938445
   0.8448143   0.8635868   0.8507126   0.8775060   0.8706776   0.8924585
   0.8817287   0.8988425   0.8528099   0.8498508   0.8412855   0.8488006
   0.8821913   0.9097411   0.8543361   0.8938763   0.8581305   0.8395510
   0.8534886   0.8356852   0.8637730   0.8694096   0.8883549   0.8831771
   0.8938851   0.8769650   0.8788950   0.8780262   0.8996524   0.8690687
   0.9066370   0.8657572   0.8917707   0.8866613   0.8957540   0.8954063
   0.8371439   0.8556456   0.8359775   0.8570270  24.8914826  24.8168346
  24.8759293  24.8881783  24.9329828  24.9379012  24.8839544  24.9237662
  24.9411780  24.7131247  24.9300849  24.9347826  24.9207985  24.9548828
  24.8897326  24.8722450  24.9463036  24.7062905  24.8821372  24.7108806
  24.8924161  24.8806697  24.8661591  24.8829892   7.1877328   7.1293797
   7.1878910   7.1111751   7.1154783   7.1068311   7.1140557   7.0964696
   7.1872290   7.1351058   7.1829927   7.1455926   7.1673549   7.1074675
   7.1663437   7.1082065   7.1773853   7.1790754   7.1707747   7.1919948
   7.1170892   7.1942718   7.1252083   7.1838700   8.6663050   8.6906460
   8.6198232   8.6076080   8.6519766   8.6437945   8.6697946   8.6667758
   8.3896752   8.4296321   8.4048033   8.3987916   8.4169510   8.4564743
   8.4562356   8.4604239   8.4531807   8.4615229   8.4241434   8.4484466
   8.4603111   8.4315994   8.4437471   8.4428245   8.4244250   8.4606671
   8.4601454   8.4635521   8.3819151   8.4046496   8.4006973   8.3874240
   8.4041550   8.4483699   8.4197463   8.4157802   8.4465647   8.4715231
   8.4486257   8.4715748   8.4738156   8.4847250   8.4404759   8.4680050
   8.4742053   8.4414026   8.4534326   8.4410686   8.4418077   8.4920035
   8.4985805   8.4838978   8.4079709   8.4155121   8.4175599   8.4114710
   8.4659749   8.5018289   8.4793459   8.4771769   8.4878970   8.5210047
   8.5025738   8.5183636   8.5272471   8.5273843   8.4896622   8.5318384
   8.5140948   8.4822550   8.4808185   8.4854620   8.4972230   8.5339731
   8.5378475   8.5268341   8.4543280   8.4624964   8.4854427   8.4703119
   8.4341793   8.4769528   8.4581690   8.4423068   8.4722114   8.4969709
   8.4700570   8.4989554   8.5006655   8.5043823   8.4648493   8.4912965
   8.5001868   8.4724412   8.4912032   8.4704209   8.4640428   8.5093248
   8.5034591   8.5021793   8.4417972   8.4544256   8.4647856   8.4478589
   8.3683194   8.3653610   8.1094655   8.1913430   9.4493071   9.4404493
   9.4664073   9.4790306   9.4370452   9.4106658   9.3933140   9.4056427
   5.4431783   5.4726959   5.4604717   5.4624478   6.2473743   6.2437312
   6.2460813   6.2472209   6.2421544   6.2416089   6.2427176   6.2443427
   6.2340947   6.2450369   6.2400912   6.2389591   6.2381179   6.2458858
   6.2428698   6.2488528   6.2424153   6.2452803   6.2379592   6.2400364
   5.4509433   5.4522311   5.4670396   5.4690943   5.4462554   5.4705300
   5.4297638   5.4443999   5.4600801   5.4504627   5.4602974   5.4360624
   5.4539859   5.4702957   5.4576421   5.4624981   5.8990748   5.8577780
   5.8962683   5.8669985   5.8508462   5.8522348   5.8518040   5.8600278
   5.8933864   5.8733758   5.8933977   5.8654286   5.8744117   5.8520177
   5.8792703   5.8513368   5.8866347   5.8961426   5.8969508   5.8844366
   5.8582312   5.8921711   5.8567549   5.8966140   5.9331129   5.8933342
   5.9185363   5.8894622   5.9053378   5.9242013   5.9132642   5.9267189
   5.8809927   5.9057023   5.8866650   5.9155973   5.8973155   5.9282168
   5.9046590   5.9315979   5.8917496   5.8934361   5.8890562   5.8879412
   5.9095228   5.9341729   5.8886079   5.9198765   6.2609735   6.2512610
   6.2516697   6.2574046   6.2447139   6.2420346   6.2513096   6.2461559
   6.2483423   6.2488538   6.2500930   6.2504918   6.2419104   6.2511272
   6.2489944   6.2504278   6.2544967   6.2512754   6.2440193   6.2537918
   6.2585065   6.2504526   6.2590401   6.2570461   5.4577402   5.4624326
   5.4746941   5.4561431   5.4631787   5.4524960   5.4510801   5.4667048
   5.4568761   5.4277757   5.4788319   5.4410601   5.4596212   5.4596206
   5.4624875   5.4469880   5.4639773   5.4418581   5.4617929   5.4313573
   5.4636551   5.4625408   5.4731154   5.4494516   5.4732711   5.4614037
   5.4367297   5.4667372   6.2586095   6.2439619   6.2517366   6.2512896
   5.9262959   5.8765505   5.9229665   5.8673238   5.8754455   5.8772699
   5.8982237   5.8959198   5.9302880   5.8830171   5.9339629   5.8954578
   5.9190314   5.8729392   5.9276877   5.8819359   5.9322410   5.9245666
   5.9259612   5.9169101
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1209138  -0.0020071  -0.1551657  -0.0003995  -0.0020858  -0.0586476
  -0.0021802  -0.0703449  -0.0804306  -0.0630798  -0.0235026  -0.0529136
   0.0011230  -0.0438071  -0.0015729  -0.0324022  -0.0048378  -0.0797475
  -0.0019305  -0.0570253  -0.0053305   0.0028368  -0.0040700  -0.0005637
  -0.0445547   0.0000360  -0.0991150   0.0005337  -0.0004866   0.0001935
  -0.0003768   0.0002992   0.0012825   0.0009345   0.0014019   0.0012561
   0.0001002   0.0016346   0.0002282   0.0025966  -0.0002766   0.0013647
  -0.0001690   0.0018515  -0.0005448   0.0005639  -0.0000601   0.0002188
   0.0010322  -0.0001397   0.0009055  -0.0004418  -0.0000948   0.0005389
  -0.0001809   0.0010499  -0.0003266  -0.0002506  -0.0005763  -0.0002677
   0.0014201  -0.0001221   0.0014254  -0.0002492   0.0006813   0.0000175
   0.0005587  -0.0003837   0.0003629   0.0016647   0.0011893   0.0013917
   0.0011985  -0.0003152   0.0010429  -0.0002574   0.0002403   0.0065622
   0.0003890   0.0063678   0.0063592   0.0056984   0.0046705   0.0056513
   0.0002774   0.0044242   0.0004542   0.0043072   0.0000398   0.0072924
   0.0000912   0.0066291   0.0004164  -0.0002803   0.0003454  -0.0002306
   0.0062050   0.0004638   0.0074433   0.0002274   1.4054687   3.2681143
   1.3012763   1.2948885   0.7742200   1.7398613   1.3885335   1.7246669
   1.8288537   4.2059921   0.8622202   1.8024674   1.6067052   0.8225269
   1.4892188   1.3593930   0.8447319   4.2114154   3.7415156   4.2085320
   1.3667240   1.2854029  -1.3518424   1.3403990  -0.0057269  -0.2351162
  -0.0045161  -0.2300401  -0.2037461  -0.2659018  -0.2486209  -0.2801434
  -0.0043512  -0.1890307   0.0008286  -0.2012588  -0.0314171  -0.2352411
  -0.0382413  -0.2516353  -0.0266466  -0.0000853  -0.0310884   0.0023791
  -0.2560605  -0.0000681  -0.2080705  -0.0013782   0.1676094  -0.1521604
  -0.4004972  -0.4514494  -0.2886821   0.2376901   0.1525345   0.1872658
  -0.0175738   0.0009858  -0.0080507  -0.0193639  -0.0247891  -0.0234210
  -0.0236109  -0.0094319  -0.0229153   0.0550104  -0.0249471  -0.0276757
  -0.0264112  -0.0188752  -0.0438996  -0.0258532  -0.0150638   0.0856542
   0.0193393   0.0680177  -0.0115516  -0.0254182   0.0169940  -0.0114266
  -0.0184463   0.0170230  -0.0224895  -0.0263798  -0.0019645  -0.0247679
  -0.0307466  -0.0196177  -0.0230007   0.1134879  -0.0131730  -0.0424259
  -0.0252141  -0.0041808  -0.0165616  -0.0358234  -0.0209356   0.0865762
   0.0168174   0.0817111  -0.0151519  -0.0143615   0.0249376  -0.0127900
  -0.0384479  -0.0111164  -0.0348427  -0.0136134  -0.0242676  -0.0357845
  -0.0522965  -0.0325490  -0.0489639   0.1430678  -0.0034085  -0.0299501
  -0.0625313  -0.0158093  -0.0917471  -0.0750418  -0.0049237   0.1231668
  -0.0085982   0.1440572  -0.0647055  -0.0546485   0.0674797  -0.0275061
   0.0014936  -0.0058142  -0.0237314  -0.0539901  -0.0113948  -0.0329439
  -0.0579351  -0.0188302  -0.0231431   0.0851133  -0.0175953  -0.0400434
  -0.0341704  -0.0118940  -0.0254935  -0.0402410  -0.0088161   0.0823905
   0.0166750   0.0936185   0.0088294  -0.0016055   0.0247530  -0.0131180
   1.2678229   1.2101763   1.6632072   1.5434326   0.2035124  -0.2170712
  -0.1700837  -0.1468600  -0.3040583  -0.2420321  -0.3074092  -0.2624324
  -0.0070391   0.0041560  -0.0038625  -0.0059084   0.0030658   0.0217350
  -0.0088357   0.0126080   0.0103288   0.0172736   0.0189354   0.0205425
   0.0004254   0.0161974  -0.0035051   0.0162655  -0.0084190   0.0292615
  -0.0107212   0.0205950  -0.0024981   0.0002503  -0.0005370  -0.0012810
   0.0010782  -0.0095493   0.0024932   0.0058050  -0.0030490  -0.0045597
  -0.0037524  -0.0021276   0.0000733  -0.0086652  -0.0034587  -0.0032022
  -0.0019485   0.0001830  -0.0003751  -0.0010251   0.0012709  -0.0442594
   0.0019481  -0.0480593  -0.0321498  -0.0504357  -0.0512094  -0.0575461
  -0.0011352  -0.0415821  -0.0000860  -0.0369526  -0.0025796  -0.0589307
  -0.0028568  -0.0625632  -0.0044114  -0.0020870  -0.0060773   0.0022628
  -0.0611805  -0.0001161  -0.0515996   0.0000301   0.0000864  -0.0458669
   0.0007066  -0.0555849   0.0057017  -0.0050572   0.0031419  -0.0014107
  -0.0535836  -0.0016867  -0.0535090  -0.0001332  -0.0271390   0.0010649
  -0.0376981  -0.0014697  -0.0512830  -0.0521467  -0.0506483  -0.0475286
  -0.0593989   0.0020201  -0.0513771   0.0030229  -0.0112694   0.0262393
  -0.0041156   0.0279335  -0.0064067  -0.0024388   0.0005392  -0.0035815
   0.0276628   0.0075254   0.0297547  -0.0116085   0.0210711  -0.0041040
   0.0241081   0.0039171   0.0293556   0.0350843   0.0318999   0.0285002
   0.0202755  -0.0082730   0.0310187  -0.0093519  -0.0056860  -0.0032418
   0.0033184  -0.0019886   0.0036911   0.0001174   0.0023535  -0.0050304
   0.0076757   0.0031467   0.0046778   0.0070477   0.0057378  -0.0079002
   0.0066694   0.0000599   0.0006722   0.0036046   0.0044736   0.0046346
  -0.0002499   0.0017485   0.0033428   0.0004674  -0.0022858   0.0003944
  -0.0014943   0.0072545   0.0290022  -0.0051873   0.0193656   0.0069082
   0.0025600  -0.1240554   0.0011884  -0.1300438  -0.1191192  -0.1141241
  -0.0904828  -0.1126284  -0.0018185  -0.0842287   0.0005023  -0.0767630
  -0.0030159  -0.1452790  -0.0030148  -0.1257262  -0.0062353   0.0055033
  -0.0098175   0.0038598
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1378.75 TCPU     1359.28
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1388.24 TCPU     1368.67
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1390.53 TCPU     1370.95
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980340428   1455.9980040233
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1395.31 TCPU     1375.70
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  56 ETOT(AU) -4.791871821065E+04 DETOT -8.14E-04 tst  5.97E-03 PX  1.17E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1396.45 TCPU     1376.84
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1401.63 TCPU     1381.94
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2103348E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4825859E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0320 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1928391E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1376167E-01 AU
 DIRECT ENERGY BAND GAP:  -0.5693 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1401.63 TCPU     1381.94
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1401.78 TCPU     1382.09
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1402.72 TCPU     1383.01
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1402.72 TCPU     1383.01
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8658623   5.9202598   5.8670782   5.9272672   5.9944220   5.9700090
   6.0023069   5.9746090   5.9757119   5.9767274   5.9814148   5.9795982
   6.0000199   5.9774116   6.0052784   5.9733732   6.0022005   5.9739552
   5.9945835   5.9784416   5.9924210   6.0000128   5.9991781   5.9910004
   5.9753283   5.9971145   5.9673822   6.0021839   0.9142547   0.8631667
   0.9027711   0.8868047   0.8661275   0.8570123   0.8602283   0.8655942
   0.9004378   0.8902149   0.8970608   0.8795911   0.8774305   0.8647859
   0.8846514   0.8605076   0.8957270   0.9069070   0.9031701   0.8953911
   0.8824460   0.8994469   0.8717601   0.9163508   0.9115006   0.8610677
   0.8913403   0.8649692   0.8766689   0.8935713   0.8967575   0.8936362
   0.8447925   0.8634914   0.8507157   0.8773452   0.8709788   0.8924521
   0.8819717   0.8987890   0.8528032   0.8499702   0.8413150   0.8489027
   0.8821203   0.9096432   0.8543919   0.8938981   0.8581195   0.8395676
   0.8534998   0.8357260   0.8639091   0.8694224   0.8884012   0.8831369
   0.8939107   0.8772454   0.8789277   0.8783053   0.8995738   0.8691051
   0.9065227   0.8657639   0.8915827   0.8866497   0.8955491   0.8953810
   0.8371582   0.8556412   0.8359748   0.8570126  24.8914483  24.8168372
  24.8758559  24.8881500  24.9329182  24.9377827  24.8838790  24.9237737
  24.9411114  24.7130985  24.9300845  24.9348341  24.9207276  24.9547438
  24.8898795  24.8722280  24.9461908  24.7063803  24.8820403  24.7108716
  24.8922748  24.8806386  24.8662196  24.8829087   7.1876767   7.1293713
   7.1877994   7.1112640   7.1156720   7.1068437   7.1143041   7.0964966
   7.1871592   7.1360031   7.1829661   7.1464140   7.1668839   7.1073846
   7.1658501   7.1081431   7.1765278   7.1791176   7.1699494   7.1919942
   7.1171544   7.1942260   7.1252163   7.1838958   8.6663295   8.6900981
   8.6198089   8.6076983   8.6518895   8.6438555   8.6701733   8.6668070
   8.3896802   8.4295667   8.4047940   8.3988576   8.4170051   8.4564836
   8.4561813   8.4603398   8.4531990   8.4616219   8.4241350   8.4485971
   8.4603633   8.4316731   8.4438342   8.4428530   8.4244018   8.4607641
   8.4599759   8.4635413   8.3820505   8.4046133   8.4006861   8.3874425
   8.4042031   8.4483359   8.4197275   8.4158262   8.4465745   8.4714897
   8.4486616   8.4714997   8.4738757   8.4847751   8.4404728   8.4680370
   8.4742621   8.4414302   8.4535031   8.4411037   8.4418386   8.4919922
   8.4985057   8.4839045   8.4080806   8.4155214   8.4175418   8.4114567
   8.4660018   8.5017613   8.4793340   8.4772000   8.4878750   8.5210154
   8.5024416   8.5183152   8.5272361   8.5273918   8.4896971   8.5317819
   8.5141851   8.4823689   8.4809733   8.4854849   8.4972829   8.5341091
   8.5377197   8.5268304   8.4545250   8.4625394   8.4853835   8.4703574
   8.4342688   8.4769303   8.4581550   8.4423550   8.4722121   8.4970236
   8.4701062   8.4989889   8.5006931   8.5044176   8.4648488   8.4913273
   8.5001343   8.4724607   8.4913008   8.4704536   8.4640535   8.5093184
   8.5034640   8.5021533   8.4418789   8.4544337   8.4647271   8.4478532
   8.3677602   8.3649671   8.1095127   8.1911631   9.4493560   9.4404564
   9.4663342   9.4790186   9.4367518   9.4107061   9.3934159   9.4057934
   5.4431900   5.4726737   5.4604962   5.4624125   6.2474063   6.2437726
   6.2461071   6.2472633   6.2422003   6.2416167   6.2427365   6.2443679
   6.2341052   6.2450018   6.2400985   6.2389631   6.2381397   6.2458858
   6.2428830   6.2488367   6.2424608   6.2452373   6.2379743   6.2400445
   5.4509601   5.4521982   5.4670144   5.4690421   5.4464271   5.4705259
   5.4299403   5.4443565   5.4600612   5.4504768   5.4602210   5.4361375
   5.4539713   5.4702524   5.4576560   5.4624844   5.8989784   5.8578051
   5.8962239   5.8669569   5.8509705   5.8522014   5.8519302   5.8599472
   5.8933351   5.8737084   5.8933014   5.8657988   5.8743129   5.8520406
   5.8791820   5.8513393   5.8863680   5.8961995   5.8966622   5.8845247
   5.8582714   5.8922202   5.8567988   5.8966104   5.9330654   5.8933060
   5.9186078   5.8895701   5.9054748   5.9239818   5.9133161   5.9265063
   5.8810309   5.9056544   5.8866854   5.9155183   5.8976498   5.9281724
   5.9049661   5.9314981   5.8917114   5.8935619   5.8890115   5.8881043
   5.9094215   5.9340751   5.8886517   5.9198776   6.2609400   6.2512689
   6.2516562   6.2573777   6.2447466   6.2420520   6.2512818   6.2461617
   6.2483394   6.2488711   6.2501038   6.2505088   6.2419268   6.2511288
   6.2489413   6.2504258   6.2545058   6.2512627   6.2440515   6.2537895
   6.2585055   6.2504993   6.2590574   6.2570607   5.4576864   5.4624141
   5.4746857   5.4561300   5.4632209   5.4524773   5.4511073   5.4666259
   5.4568986   5.4279153   5.4787754   5.4412415   5.4596104   5.4596363
   5.4624573   5.4469786   5.4638649   5.4418541   5.4616113   5.4313818
   5.4636181   5.4624916   5.4731381   5.4495047   5.4732902   5.4612882
   5.4367160   5.4665549   6.2585250   6.2439700   6.2517126   6.2512731
   5.9262145   5.8765180   5.9229440   5.8673978   5.8757707   5.8772707
   5.8982990   5.8957479   5.9302760   5.8836816   5.9339299   5.8960962
   5.9189317   5.8730598   5.9274805   5.8819105   5.9317615   5.9245881
   5.9254582   5.9169348
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1210266  -0.0018936  -0.1555076  -0.0002643  -0.0021033  -0.0586466
  -0.0022033  -0.0701806  -0.0797923  -0.0631096  -0.0232324  -0.0528999
   0.0010364  -0.0430275  -0.0015971  -0.0316433  -0.0050871  -0.0795303
  -0.0021357  -0.0568704  -0.0056622   0.0027754  -0.0046047  -0.0005786
  -0.0445029  -0.0000376  -0.0991492   0.0004429  -0.0004848   0.0001990
  -0.0003779   0.0003073   0.0013054   0.0009354   0.0014040   0.0012565
   0.0000942   0.0016576   0.0002303   0.0026163  -0.0002869   0.0013645
  -0.0001760   0.0018544  -0.0005632   0.0005639  -0.0000933   0.0002183
   0.0010403  -0.0001417   0.0009104  -0.0004476  -0.0000993   0.0005487
  -0.0001873   0.0010591  -0.0003252  -0.0002726  -0.0005760  -0.0002871
   0.0014222  -0.0001341   0.0014241  -0.0002650   0.0007073   0.0000146
   0.0005742  -0.0003906   0.0003673   0.0016590   0.0011911   0.0013861
   0.0012047  -0.0003164   0.0010485  -0.0002586   0.0002424   0.0065708
   0.0003910   0.0063736   0.0063330   0.0057070   0.0046466   0.0056489
   0.0002716   0.0044005   0.0004518   0.0042727   0.0000412   0.0072878
   0.0000904   0.0066240   0.0004312  -0.0002783   0.0003590  -0.0002300
   0.0062119   0.0004558   0.0074650   0.0002170   1.4055107   3.2681776
   1.3002242   1.2956437   0.7733048   1.7398348   1.3888350   1.7245508
   1.8287782   4.2060582   0.8610551   1.8023867   1.6068442   0.8229411
   1.4898654   1.3591792   0.8446318   4.2113179   3.7409406   4.2085270
   1.3673851   1.2854020  -1.3512216   1.3403569  -0.0059501  -0.2348971
  -0.0047306  -0.2298863  -0.2034111  -0.2658142  -0.2479562  -0.2800413
  -0.0044001  -0.1863005   0.0006438  -0.1985831  -0.0329356  -0.2356104
  -0.0398911  -0.2519557  -0.0290276  -0.0001120  -0.0333234   0.0023408
  -0.2558305  -0.0001224  -0.2078525  -0.0014035   0.1677698  -0.1544815
  -0.4004367  -0.4513535  -0.2889253   0.2371001   0.1555040   0.1874051
  -0.0175822   0.0009017  -0.0079910  -0.0193240  -0.0247695  -0.0234429
  -0.0235723  -0.0094373  -0.0229363   0.0551883  -0.0249956  -0.0275771
  -0.0263828  -0.0188387  -0.0438523  -0.0258071  -0.0150607   0.0854495
   0.0191048   0.0680002  -0.0115871  -0.0254267   0.0169504  -0.0114793
  -0.0184753   0.0169513  -0.0224719  -0.0263851  -0.0018857  -0.0247312
  -0.0306733  -0.0196205  -0.0229438   0.1133299  -0.0131139  -0.0424904
  -0.0252181  -0.0041978  -0.0165914  -0.0358565  -0.0209477   0.0865956
   0.0167436   0.0817896  -0.0151434  -0.0143818   0.0248700  -0.0127653
  -0.0385002  -0.0112648  -0.0348245  -0.0136436  -0.0243213  -0.0357840
  -0.0523629  -0.0327531  -0.0489586   0.1429981  -0.0032816  -0.0299680
  -0.0624209  -0.0158178  -0.0917202  -0.0750721  -0.0048596   0.1230014
  -0.0090561   0.1440917  -0.0646255  -0.0546619   0.0673695  -0.0274639
   0.0014921  -0.0058691  -0.0236912  -0.0540664  -0.0114040  -0.0329120
  -0.0580947  -0.0188365  -0.0230999   0.0851067  -0.0176129  -0.0401041
  -0.0341760  -0.0119254  -0.0252589  -0.0401968  -0.0087814   0.0824499
   0.0165512   0.0936138   0.0087750  -0.0015850   0.0246793  -0.0131482
   1.2683326   1.2108857   1.6631797   1.5436449   0.2031699  -0.2176659
  -0.1701468  -0.1461578  -0.3042135  -0.2420034  -0.3073951  -0.2630397
  -0.0070447   0.0041904  -0.0038688  -0.0059016   0.0030675   0.0217775
  -0.0088177   0.0127021   0.0103638   0.0172944   0.0188992   0.0205520
   0.0003662   0.0162196  -0.0035317   0.0162414  -0.0084456   0.0293039
  -0.0107332   0.0206777  -0.0024527   0.0001842  -0.0005944  -0.0012853
   0.0010489  -0.0095382   0.0024845   0.0058636  -0.0030439  -0.0045643
  -0.0037375  -0.0021188   0.0000851  -0.0086639  -0.0034526  -0.0032058
  -0.0019834   0.0001822  -0.0003648  -0.0010363   0.0012394  -0.0442832
   0.0019115  -0.0481284  -0.0321241  -0.0504353  -0.0510713  -0.0575625
  -0.0010787  -0.0411644  -0.0000972  -0.0366470  -0.0026956  -0.0589642
  -0.0029254  -0.0626278  -0.0047442  -0.0020595  -0.0062875   0.0022567
  -0.0612520  -0.0000527  -0.0516787   0.0001042   0.0001571  -0.0459715
   0.0007976  -0.0556976   0.0056406  -0.0052297   0.0031293  -0.0015790
  -0.0536375  -0.0017228  -0.0535143  -0.0001124  -0.0268608   0.0010617
  -0.0372979  -0.0014069  -0.0513466  -0.0519088  -0.0506448  -0.0472926
  -0.0594603   0.0019965  -0.0514553   0.0030064  -0.0113685   0.0263569
  -0.0042053   0.0280073  -0.0063797  -0.0024306   0.0005442  -0.0035813
   0.0277521   0.0074678   0.0297977  -0.0116878   0.0210324  -0.0041286
   0.0240357   0.0038511   0.0293931   0.0350115   0.0318792   0.0284749
   0.0203910  -0.0082602   0.0310995  -0.0093416  -0.0056843  -0.0032372
   0.0032997  -0.0019960   0.0036903   0.0001188   0.0023380  -0.0050299
   0.0076899   0.0031476   0.0046989   0.0070836   0.0057480  -0.0079116
   0.0066831   0.0000364   0.0006669   0.0036596   0.0044826   0.0046396
  -0.0002137   0.0017628   0.0033518   0.0004600  -0.0022963   0.0003924
  -0.0014998   0.0072690   0.0291112  -0.0053149   0.0194548   0.0068309
   0.0025320  -0.1241755   0.0011368  -0.1300907  -0.1184486  -0.1142689
  -0.0899855  -0.1126002  -0.0017296  -0.0834417   0.0005064  -0.0758857
  -0.0031004  -0.1451320  -0.0030488  -0.1256092  -0.0066451   0.0054355
  -0.0102430   0.0038397
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1402.78 TCPU     1383.06
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1412.27 TCPU     1392.46
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1414.55 TCPU     1394.73
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980339872   1455.9980040301
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1419.33 TCPU     1399.48
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  57 ETOT(AU) -4.791871902889E+04 DETOT -8.18E-04 tst  6.74E-03 PX  1.22E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1420.47 TCPU     1400.61
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1425.58 TCPU     1405.64
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2103945E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4754080E-01 AU
 DIRECT ENERGY BAND GAP:  -1.0108 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1930731E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1328858E-01 AU
 DIRECT ENERGY BAND GAP:  -0.5501 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1425.59 TCPU     1405.64
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1425.73 TCPU     1405.79
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1426.68 TCPU     1406.72
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1426.68 TCPU     1406.72
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8659225   5.9202777   5.8671026   5.9272683   5.9944098   5.9700329
   6.0022750   5.9746396   5.9758495   5.9767034   5.9814813   5.9795850
   5.9999796   5.9777483   6.0052111   5.9736988   6.0020512   5.9739601
   5.9945077   5.9784297   5.9922337   6.0000497   5.9989017   5.9910437
   5.9753381   5.9971234   5.9674040   6.0021708   0.9141710   0.8632233
   0.9027675   0.8867435   0.8662290   0.8570147   0.8603361   0.8656044
   0.9004356   0.8904294   0.8970193   0.8798673   0.8773017   0.8647685
   0.8845213   0.8605000   0.8955157   0.9069050   0.9029280   0.8954370
   0.8824221   0.8994964   0.8717929   0.9163094   0.9114319   0.8610343
   0.8913901   0.8650297   0.8767394   0.8933386   0.8967602   0.8934172
   0.8447704   0.8633950   0.8507183   0.8771799   0.8712847   0.8924457
   0.8822202   0.8987338   0.8527951   0.8500897   0.8413457   0.8490062
   0.8820473   0.9095431   0.8544492   0.8939200   0.8581079   0.8395843
   0.8535107   0.8357660   0.8640467   0.8694365   0.8884469   0.8830961
   0.8939369   0.8775325   0.8789601   0.8785893   0.8994952   0.8691427
   0.9064060   0.8657698   0.8913866   0.8866378   0.8953349   0.8953554
   0.8371705   0.8556365   0.8359728   0.8569978  24.8914135  24.8168403
  24.8757841  24.8881191  24.9328559  24.9376647  24.8838029  24.9237874
  24.9410468  24.7130719  24.9300862  24.9348921  24.9206572  24.9546042
  24.8900280  24.8722123  24.9460783  24.7064702  24.8819469  24.7108618
  24.8921327  24.8806079  24.8662804  24.8828290   7.1876189   7.1293618
   7.1877058   7.1113537   7.1158680   7.1068539   7.1145543   7.0965244
   7.1870869   7.1368999   7.1829377   7.1472357   7.1664091   7.1073025
   7.1653537   7.1080802   7.1756542   7.1791602   7.1691110   7.1919940
   7.1172208   7.1941792   7.1252231   7.1839221   8.6663532   8.6895503
   8.6197961   8.6078042   8.6518028   8.6439140   8.6705456   8.6668371
   8.3896851   8.4295035   8.4047839   8.3989227   8.4170609   8.4564933
   8.4561250   8.4602568   8.4532173   8.4617207   8.4241260   8.4487516
   8.4604170   8.4317485   8.4439248   8.4428812   8.4243784   8.4608622
   8.4598023   8.4635301   8.3821844   8.4045763   8.4006742   8.3874611
   8.4042518   8.4483040   8.4197078   8.4158711   8.4465835   8.4714548
   8.4486968   8.4714275   8.4739371   8.4848266   8.4404693   8.4680788
   8.4743196   8.4414569   8.4535725   8.4411397   8.4418697   8.4919805
   8.4984295   8.4839104   8.4081905   8.4155302   8.4175223   8.4114419
   8.4660278   8.5016936   8.4793215   8.4772227   8.4878530   8.5210249
   8.5023045   8.5182707   8.5272242   8.5273995   8.4897321   8.5317280
   8.5142787   8.4824875   8.4811344   8.4855078   8.4973436   8.5342459
   8.5375935   8.5268276   8.4547234   8.4625830   8.4853238   8.4704027
   8.4343591   8.4769088   8.4581399   8.4424080   8.4722128   8.4970768
   8.4701584   8.4990276   8.5007216   8.5044529   8.4648481   8.4913643
   8.5000796   8.4724793   8.4914006   8.4704870   8.4640644   8.5093105
   8.5034688   8.5021272   8.4419593   8.4544421   8.4646674   8.4478464
   8.3671989   8.3645780   8.1095679   8.1909766   9.4493987   9.4405025
   9.4662598   9.4790024   9.4364495   9.4107469   9.3935208   9.4059520
   5.4432023   5.4726522   5.4605216   5.4623770   6.2474389   6.2438144
   6.2461337   6.2473051   6.2422459   6.2416250   6.2427558   6.2443922
   6.2341166   6.2449656   6.2401058   6.2389639   6.2381621   6.2458847
   6.2428954   6.2488204   6.2425093   6.2451924   6.2379921   6.2400529
   5.4509782   5.4521650   5.4669887   5.4689941   5.4466041   5.4705223
   5.4301207   5.4443128   5.4600420   5.4504903   5.4601441   5.4362137
   5.4539577   5.4702074   5.4576708   5.4624707   5.8988796   5.8578326
   5.8961780   5.8669156   5.8510953   5.8521678   5.8520564   5.8598649
   5.8932822   5.8740448   5.8932027   5.8661736   5.8742159   5.8520640
   5.8790920   5.8513419   5.8860929   5.8962579   5.8963634   5.8846148
   5.8583134   5.8922709   5.8568450   5.8966065   5.9330174   5.8932783
   5.9186816   5.8896811   5.9056136   5.9237551   5.9133692   5.9262856
   5.8810701   5.9056063   5.8867045   5.9154382   5.8979887   5.9281269
   5.9052777   5.9313961   5.8916723   5.8936860   5.8889676   5.8882687
   5.9093193   5.9339747   5.8886980   5.9198781   6.2609055   6.2512767
   6.2516418   6.2573484   6.2447796   6.2420714   6.2512539   6.2461679
   6.2483360   6.2488887   6.2501143   6.2505231   6.2419429   6.2511311
   6.2488867   6.2504236   6.2545156   6.2512501   6.2440848   6.2537873
   6.2585046   6.2505471   6.2590759   6.2570756   5.4576316   5.4623964
   5.4746766   5.4561192   5.4632641   5.4524587   5.4511338   5.4665476
   5.4569223   5.4280576   5.4787183   5.4414294   5.4596014   5.4596529
   5.4624272   5.4469692   5.4637489   5.4418517   5.4614233   5.4314069
   5.4635813   5.4624429   5.4731618   5.4495615   5.4733100   5.4611670
   5.4367017   5.4663677   6.2584401   6.2439773   6.2516888   6.2512560
   5.9261309   5.8764857   5.9229192   5.8674725   5.8760983   5.8772733
   5.8983720   5.8955730   5.9302639   5.8843547   5.9338952   5.8967408
   5.9188351   5.8731846   5.9272709   5.8818835   5.9312661   5.9246096
   5.9249384   5.9169603
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1211376  -0.0017861  -0.1558365  -0.0001358  -0.0021215  -0.0586505
  -0.0022282  -0.0700166  -0.0791515  -0.0631346  -0.0229738  -0.0528906
   0.0009515  -0.0422329  -0.0016215  -0.0308855  -0.0053376  -0.0793160
  -0.0023394  -0.0567249  -0.0060031   0.0027146  -0.0051546  -0.0005929
  -0.0444614  -0.0001084  -0.0991763   0.0003552  -0.0004830   0.0002043
  -0.0003791   0.0003151   0.0013280   0.0009364   0.0014055   0.0012568
   0.0000883   0.0016796   0.0002326   0.0026340  -0.0002965   0.0013642
  -0.0001821   0.0018568  -0.0005804   0.0005638  -0.0001262   0.0002180
   0.0010479  -0.0001434   0.0009151  -0.0004531  -0.0001036   0.0005585
  -0.0001934   0.0010680  -0.0003238  -0.0002944  -0.0005758  -0.0003062
   0.0014239  -0.0001456   0.0014225  -0.0002805   0.0007325   0.0000117
   0.0005887  -0.0003973   0.0003716   0.0016528   0.0011928   0.0013800
   0.0012104  -0.0003176   0.0010538  -0.0002598   0.0002444   0.0065789
   0.0003930   0.0063789   0.0063056   0.0057153   0.0046224   0.0056465
   0.0002659   0.0043744   0.0004496   0.0042366   0.0000432   0.0072828
   0.0000902   0.0066185   0.0004473  -0.0002761   0.0003741  -0.0002293
   0.0062186   0.0004483   0.0074859   0.0002071   1.4055461   3.2682644
   1.2991992   1.2963832   0.7723855   1.7398058   1.3891303   1.7244550
   1.8287026   4.2061261   0.8599162   1.8023425   1.6069768   0.8233465
   1.4905852   1.3589732   0.8445301   4.2112221   3.7403549   4.2085244
   1.3680070   1.2854014  -1.3506097   1.3403118  -0.0061815  -0.2346788
  -0.0049526  -0.2297375  -0.2030712  -0.2657330  -0.2472750  -0.2799371
  -0.0044567  -0.1835484   0.0004547  -0.1958690  -0.0344813  -0.2359778
  -0.0415689  -0.2522682  -0.0315035  -0.0001388  -0.0356513   0.0023013
  -0.2555958  -0.0001771  -0.2076452  -0.0014299   0.1679318  -0.1568312
  -0.4003724  -0.4512163  -0.2891641   0.2365189   0.1584226   0.1875356
  -0.0175902   0.0008240  -0.0079328  -0.0192841  -0.0247448  -0.0234643
  -0.0235365  -0.0094436  -0.0229577   0.0553711  -0.0250461  -0.0274724
  -0.0263536  -0.0188030  -0.0437988  -0.0257633  -0.0150571   0.0852456
   0.0188636   0.0679830  -0.0116223  -0.0254349   0.0169088  -0.0115305
  -0.0185034   0.0168830  -0.0224552  -0.0263883  -0.0018079  -0.0246931
  -0.0306008  -0.0196195  -0.0228890   0.1131662  -0.0130579  -0.0425423
  -0.0252220  -0.0042144  -0.0166214  -0.0358869  -0.0209607   0.0866124
   0.0166689   0.0818712  -0.0151359  -0.0144024   0.0248042  -0.0127405
  -0.0385569  -0.0114175  -0.0348078  -0.0136740  -0.0243742  -0.0357846
  -0.0524427  -0.0329532  -0.0489567   0.1429271  -0.0031585  -0.0299830
  -0.0623022  -0.0158225  -0.0916740  -0.0751023  -0.0047967   0.1228258
  -0.0095176   0.1441209  -0.0645384  -0.0546713   0.0672596  -0.0274220
   0.0014922  -0.0059234  -0.0236527  -0.0541266  -0.0114140  -0.0328803
  -0.0582412  -0.0188396  -0.0230545   0.0851006  -0.0176345  -0.0401544
  -0.0341842  -0.0119592  -0.0250258  -0.0401526  -0.0087460   0.0825148
   0.0164224   0.0936080   0.0087199  -0.0015653   0.0246063  -0.0131802
   1.2688549   1.2115947   1.6631415   1.5438649   0.2028359  -0.2181919
  -0.1702126  -0.1454736  -0.3043926  -0.2419709  -0.3073726  -0.2636119
  -0.0070486   0.0042251  -0.0038749  -0.0058943   0.0030690   0.0218158
  -0.0088004   0.0127931   0.0103931   0.0173154   0.0188544   0.0205604
   0.0003091   0.0162308  -0.0035568   0.0162073  -0.0084669   0.0293423
  -0.0107395   0.0207536  -0.0024010   0.0001211  -0.0006467  -0.0012890
   0.0010212  -0.0095268   0.0024772   0.0059201  -0.0030369  -0.0045692
  -0.0037235  -0.0021104   0.0000971  -0.0086616  -0.0034460  -0.0032088
  -0.0020177   0.0001817  -0.0003539  -0.0010473   0.0012073  -0.0443046
   0.0018744  -0.0481942  -0.0320952  -0.0504362  -0.0509246  -0.0575765
  -0.0010252  -0.0407305  -0.0001101  -0.0363270  -0.0028174  -0.0589943
  -0.0030010  -0.0626857  -0.0050917  -0.0020311  -0.0065113   0.0022501
  -0.0613174   0.0000076  -0.0517560   0.0001748   0.0002246  -0.0460749
   0.0008845  -0.0558047   0.0055792  -0.0054147   0.0031164  -0.0017589
  -0.0536869  -0.0017649  -0.0535151  -0.0000961  -0.0265732   0.0010573
  -0.0368814  -0.0013468  -0.0514099  -0.0516635  -0.0506409  -0.0470503
  -0.0595155   0.0019729  -0.0515307   0.0029893  -0.0114619   0.0264719
  -0.0042907   0.0280760  -0.0063520  -0.0024154   0.0005496  -0.0035728
   0.0278349   0.0074148   0.0298345  -0.0117599   0.0209810  -0.0041513
   0.0239518   0.0037876   0.0294305   0.0349308   0.0318571   0.0284412
   0.0205019  -0.0082481   0.0311754  -0.0093314  -0.0056823  -0.0032321
   0.0032815  -0.0020031   0.0036904   0.0001204   0.0023247  -0.0050293
   0.0077040   0.0031497   0.0047197   0.0071205   0.0057571  -0.0079224
   0.0066948   0.0000139   0.0006603   0.0037124   0.0044909   0.0046446
  -0.0001787   0.0017772   0.0033603   0.0004532  -0.0023059   0.0003902
  -0.0015054   0.0072827   0.0292131  -0.0054385   0.0195413   0.0067567
   0.0025032  -0.1242905   0.0010846  -0.1301297  -0.1177619  -0.1144092
  -0.0894838  -0.1125737  -0.0016448  -0.0826136   0.0005072  -0.0749833
  -0.0031956  -0.1449796  -0.0030933  -0.1254890  -0.0070778   0.0053662
  -0.0106967   0.0038190
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1426.74 TCPU     1406.77
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1436.22 TCPU     1416.16
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1438.51 TCPU     1418.44
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980339338   1455.9980040386
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1443.29 TCPU     1423.19
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  58 ETOT(AU) -4.791871984962E+04 DETOT -8.21E-04 tst  7.45E-03 PX  1.28E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1444.43 TCPU     1424.33
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1449.52 TCPU     1429.33
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2104561E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4682702E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9897 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1933047E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1281577E-01 AU
 DIRECT ENERGY BAND GAP:  -0.5309 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1449.53 TCPU     1429.33
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1449.67 TCPU     1429.47
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1450.60 TCPU     1430.40
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1450.61 TCPU     1430.40
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8659827   5.9202955   5.8671290   5.9272692   5.9943970   5.9700574
   6.0022417   5.9746704   5.9759881   5.9766802   5.9815482   5.9795708
   5.9999382   5.9780862   6.0051425   5.9740253   6.0019006   5.9739655
   5.9944315   5.9784179   5.9920424   6.0000879   5.9986174   5.9910878
   5.9753471   5.9971322   5.9674275   6.0021570   0.9140853   0.8632808
   0.9027637   0.8866811   0.8663309   0.8570176   0.8604447   0.8656132
   0.9004327   0.8906481   0.8969766   0.8801469   0.8771723   0.8647504
   0.8843887   0.8604924   0.8952966   0.9069028   0.9026757   0.8954836
   0.8823982   0.8995483   0.8718275   0.9162672   0.9113624   0.8610007
   0.8914423   0.8650919   0.8768111   0.8930962   0.8967629   0.8931880
   0.8447482   0.8632977   0.8507204   0.8770104   0.8715950   0.8924390
   0.8824737   0.8986769   0.8527857   0.8502093   0.8413777   0.8491111
   0.8819724   0.9094408   0.8545080   0.8939421   0.8580956   0.8396012
   0.8535214   0.8358054   0.8641857   0.8694519   0.8884920   0.8830546
   0.8939636   0.8778257   0.8789922   0.8788779   0.8994167   0.8691814
   0.9062870   0.8657752   0.8911824   0.8866258   0.8951117   0.8953296
   0.8371809   0.8556316   0.8359715   0.8569826  24.8913782  24.8168438
  24.8757137  24.8880850  24.9327961  24.9375473  24.8837264  24.9238069
  24.9409842  24.7130448  24.9300901  24.9349557  24.9205877  24.9544642
  24.8901776  24.8721978  24.9459661  24.7065599  24.8818571  24.7108512
  24.8919901  24.8805776  24.8663414  24.8827502   7.1875593   7.1293513
   7.1876103   7.1114441   7.1160660   7.1068617   7.1148063   7.0965528
   7.1870123   7.1377937   7.1829075   7.1480553   7.1659312   7.1072212
   7.1648554   7.1080178   7.1747685   7.1792029   7.1682635   7.1919942
   7.1172883   7.1941315   7.1252288   7.1839490   8.6663760   8.6890028
   8.6197846   8.6079246   8.6517165   8.6439701   8.6709112   8.6668660
   8.3896899   8.4294424   8.4047728   8.3989870   8.4171182   8.4565033
   8.4560667   8.4601752   8.4532355   8.4618189   8.4241162   8.4489097
   8.4604722   8.4318254   8.4440187   8.4429091   8.4243549   8.4609611
   8.4596251   8.4635187   8.3823167   8.4045388   8.4006616   8.3874796
   8.4043011   8.4482741   8.4196872   8.4159147   8.4465916   8.4714186
   8.4487312   8.4713584   8.4739997   8.4848793   8.4404653   8.4681303
   8.4743774   8.4414829   8.4536406   8.4411765   8.4419012   8.4919686
   8.4983521   8.4839156   8.4083006   8.4155384   8.4175014   8.4114265
   8.4660529   8.5016260   8.4793085   8.4772448   8.4878312   8.5210333
   8.5021629   8.5182300   8.5272112   8.5274073   8.4897670   8.5316768
   8.5143757   8.4826107   8.4813014   8.4855307   8.4974050   8.5343834
   8.5374691   8.5268257   8.4549231   8.4626271   8.4852638   8.4704477
   8.4344502   8.4768885   8.4581238   8.4424657   8.4722135   8.4971305
   8.4702134   8.4990714   8.5007507   8.5044880   8.4648471   8.4914076
   8.5000228   8.4724970   8.4915023   8.4705210   8.4640757   8.5093013
   8.5034736   8.5021009   8.4420384   8.4544509   8.4646066   8.4478383
   8.3666360   8.3641938   8.1096307   8.1907836   9.4494353   9.4405861
   9.4661844   9.4789821   9.4361386   9.4107880   9.3936286   9.4061181
   5.4432150   5.4726317   5.4605479   5.4623413   6.2474722   6.2438564
   6.2461611   6.2473462   6.2422912   6.2416337   6.2427757   6.2444157
   6.2341291   6.2449280   6.2401132   6.2389613   6.2381849   6.2458825
   6.2429072   6.2488039   6.2425606   6.2451454   6.2380130   6.2400618
   5.4509975   5.4521314   5.4669625   5.4689505   5.4467861   5.4705192
   5.4303049   5.4442685   5.4600224   5.4505033   5.4600668   5.4362909
   5.4539450   5.4701606   5.4576864   5.4624568   5.8987786   5.8578606
   5.8961305   5.8668747   5.8512205   5.8521340   5.8521824   5.8597808
   5.8932278   5.8743842   5.8931015   5.8665520   5.8741209   5.8520878
   5.8790002   5.8513448   5.8858101   5.8963175   5.8960554   5.8847067
   5.8583571   5.8923228   5.8568935   5.8966026   5.9329691   5.8932513
   5.9187575   5.8897950   5.9057541   5.9235217   5.9134232   5.9260575
   5.8811102   5.9055581   5.8867224   5.9153573   5.8983312   5.9280802
   5.9055931   5.9312920   5.8916322   5.8938082   5.8889246   5.8884345
   5.9092163   5.9338719   5.8887466   5.9198781   6.2608701   6.2512844
   6.2516267   6.2573168   6.2448130   6.2420929   6.2512258   6.2461743
   6.2483321   6.2489066   6.2501246   6.2505346   6.2419586   6.2511341
   6.2488306   6.2504213   6.2545259   6.2512375   6.2441191   6.2537852
   6.2585040   6.2505960   6.2590955   6.2570906   5.4575759   5.4623795
   5.4746668   5.4561106   5.4633080   5.4524403   5.4511598   5.4664699
   5.4569471   5.4282024   5.4786607   5.4416236   5.4595939   5.4596703
   5.4623972   5.4469596   5.4636294   5.4418508   5.4612292   5.4314326
   5.4635446   5.4623947   5.4731866   5.4496219   5.4733303   5.4610402
   5.4366866   5.4661760   6.2583548   6.2439838   6.2516651   6.2512382
   5.9260451   5.8764537   5.9228922   5.8675481   5.8764278   5.8772774
   5.8984430   5.8953953   5.9302517   5.8850347   5.9338587   5.8973902
   5.9187414   5.8733135   5.9270593   5.8818550   5.9307562   5.9246313
   5.9244032   5.9169867
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1212470  -0.0016843  -0.1561528  -0.0000136  -0.0021406  -0.0586589
  -0.0022548  -0.0698531  -0.0785082  -0.0631548  -0.0227263  -0.0528858
   0.0008683  -0.0414253  -0.0016462  -0.0301304  -0.0055891  -0.0791044
  -0.0025415  -0.0565886  -0.0063522   0.0026544  -0.0057183  -0.0006067
  -0.0444298  -0.0001766  -0.0991963   0.0002706  -0.0004812   0.0002096
  -0.0003803   0.0003226   0.0013503   0.0009374   0.0014065   0.0012570
   0.0000826   0.0017004   0.0002350   0.0026496  -0.0003054   0.0013637
  -0.0001874   0.0018589  -0.0005961   0.0005634  -0.0001586   0.0002177
   0.0010552  -0.0001447   0.0009197  -0.0004583  -0.0001076   0.0005681
  -0.0001992   0.0010765  -0.0003223  -0.0003156  -0.0005755  -0.0003247
   0.0014254  -0.0001566   0.0014206  -0.0002957   0.0007567   0.0000088
   0.0006020  -0.0004039   0.0003760   0.0016463   0.0011944   0.0013737
   0.0012157  -0.0003189   0.0010589  -0.0002611   0.0002465   0.0065867
   0.0003950   0.0063837   0.0062772   0.0057235   0.0045979   0.0056442
   0.0002605   0.0043458   0.0004477   0.0041989   0.0000459   0.0072773
   0.0000906   0.0066127   0.0004647  -0.0002738   0.0003907  -0.0002286
   0.0062251   0.0004411   0.0075061   0.0001977   1.4055749   3.2683737
   1.2982006   1.2971050   0.7714622   1.7397747   1.3894192   1.7243798
   1.8286270   4.2061957   0.8588024   1.8023339   1.6071033   0.8237429
   1.4913750   1.3587749   0.8444267   4.2111278   3.7397597   4.2085238
   1.3685903   1.2854011  -1.3500069   1.3402635  -0.0064210  -0.2344614
  -0.0051819  -0.2295934  -0.2027266  -0.2656583  -0.2465781  -0.2798310
  -0.0045210  -0.1807787   0.0002611  -0.1931214  -0.0360521  -0.2363435
  -0.0432726  -0.2525728  -0.0340681  -0.0001656  -0.0380656   0.0022608
  -0.2553566  -0.0002322  -0.2074481  -0.0014572   0.1680952  -0.1592073
  -0.4003048  -0.4510391  -0.2893986   0.2359464   0.1612906   0.1876578
  -0.0175978   0.0007526  -0.0078761  -0.0192440  -0.0247151  -0.0234853
  -0.0235031  -0.0094508  -0.0229796   0.0555584  -0.0250986  -0.0273617
  -0.0263237  -0.0187682  -0.0437395  -0.0257216  -0.0150529   0.0850427
   0.0186162   0.0679663  -0.0116573  -0.0254429   0.0168693  -0.0115804
  -0.0185306   0.0168181  -0.0224395  -0.0263895  -0.0017310  -0.0246538
  -0.0305290  -0.0196145  -0.0228363   0.1129970  -0.0130047  -0.0425817
  -0.0252260  -0.0042305  -0.0166516  -0.0359147  -0.0209747   0.0866267
   0.0165934   0.0819557  -0.0151294  -0.0144233   0.0247402  -0.0127158
  -0.0386177  -0.0115741  -0.0347924  -0.0137044  -0.0244263  -0.0357863
  -0.0525355  -0.0331493  -0.0489579   0.1428548  -0.0030390  -0.0299951
  -0.0621754  -0.0158234  -0.0916092  -0.0751325  -0.0047351   0.1226405
  -0.0099819   0.1441450  -0.0644446  -0.0546768   0.0671500  -0.0273803
   0.0014939  -0.0059768  -0.0236157  -0.0541708  -0.0114245  -0.0328488
  -0.0583750  -0.0188395  -0.0230069   0.0850949  -0.0176598  -0.0401941
  -0.0341950  -0.0119954  -0.0247943  -0.0401083  -0.0087097   0.0825848
   0.0162887   0.0936010   0.0086642  -0.0015465   0.0245341  -0.0132138
   1.2693893   1.2123028   1.6630930   1.5440927   0.2025104  -0.2186489
  -0.1702811  -0.1448070  -0.3045947  -0.2419347  -0.3073421  -0.2641499
  -0.0070510   0.0042600  -0.0038809  -0.0058865   0.0030702   0.0218502
  -0.0087839   0.0128812   0.0104170   0.0173367   0.0188013   0.0205676
   0.0002540   0.0162311  -0.0035806   0.0161634  -0.0084832   0.0293769
  -0.0107403   0.0208231  -0.0023429   0.0000609  -0.0006935  -0.0012921
   0.0009949  -0.0095151   0.0024713   0.0059742  -0.0030280  -0.0045743
  -0.0037104  -0.0021023   0.0001091  -0.0086583  -0.0034389  -0.0032115
  -0.0020515   0.0001815  -0.0003425  -0.0010583   0.0011746  -0.0443240
   0.0018370  -0.0482568  -0.0320630  -0.0504384  -0.0507698  -0.0575881
  -0.0009747  -0.0402813  -0.0001247  -0.0359937  -0.0029447  -0.0590213
  -0.0030831  -0.0627372  -0.0054530  -0.0020018  -0.0067478   0.0022428
  -0.0613769   0.0000648  -0.0518318   0.0002422   0.0002891  -0.0461771
   0.0009675  -0.0559063   0.0055175  -0.0056114   0.0031031  -0.0019503
  -0.0537322  -0.0018131  -0.0535116  -0.0000843  -0.0262769   0.0010518
  -0.0364498  -0.0012894  -0.0514732  -0.0514113  -0.0506366  -0.0468018
  -0.0595648   0.0019494  -0.0516034   0.0029715  -0.0115500   0.0265845
  -0.0043720   0.0281399  -0.0063236  -0.0023933   0.0005556  -0.0035558
   0.0279115   0.0073664   0.0298655  -0.0118248   0.0209170  -0.0041721
   0.0238566   0.0037264   0.0294678   0.0348424   0.0318336   0.0283996
   0.0206084  -0.0082368   0.0312467  -0.0093211  -0.0056802  -0.0032264
   0.0032637  -0.0020101   0.0036915   0.0001221   0.0023134  -0.0050285
   0.0077180   0.0031530   0.0047403   0.0071582   0.0057649  -0.0079327
   0.0067045  -0.0000075   0.0006524   0.0037631   0.0044986   0.0046494
  -0.0001449   0.0017917   0.0033683   0.0004467  -0.0023146   0.0003879
  -0.0015111   0.0072957   0.0293083  -0.0055585   0.0196252   0.0066853
   0.0024735  -0.1244006   0.0010315  -0.1301612  -0.1170600  -0.1145451
  -0.0889781  -0.1125488  -0.0015642  -0.0817464   0.0005047  -0.0740573
  -0.0033011  -0.1448220  -0.0031480  -0.1253658  -0.0075326   0.0052956
  -0.0111779   0.0037975
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1450.67 TCPU     1430.45
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1460.16 TCPU     1439.85
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1462.45 TCPU     1442.13
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980338825   1455.9980040486
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1467.23 TCPU     1446.88
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  59 ETOT(AU) -4.791872067143E+04 DETOT -8.22E-04 tst  7.95E-03 PX  1.33E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1468.37 TCPU     1448.01
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1473.54 TCPU     1453.09
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2105199E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4612021E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9687 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1935339E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1234368E-01 AU
 DIRECT ENERGY BAND GAP:  -0.5118 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1473.54 TCPU     1453.10
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1473.69 TCPU     1453.24
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1474.62 TCPU     1454.16
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1474.62 TCPU     1454.16
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8660428   5.9203132   5.8671574   5.9272700   5.9943837   5.9700826
   6.0022072   5.9747013   5.9761279   5.9766578   5.9816155   5.9795558
   5.9998957   5.9784245   6.0050727   5.9743518   6.0017490   5.9739713
   5.9943550   5.9784063   5.9918476   6.0001273   5.9983260   5.9911326
   5.9753553   5.9971408   5.9674525   6.0021424   0.9139976   0.8633392
   0.9027597   0.8866176   0.8664332   0.8570210   0.8605541   0.8656204
   0.9004292   0.8908707   0.8969326   0.8804295   0.8770426   0.8647318
   0.8842540   0.8604849   0.8950704   0.9069004   0.9024141   0.8955309
   0.8823742   0.8996026   0.8718641   0.9162242   0.9112921   0.8609670
   0.8914968   0.8651557   0.8768841   0.8928447   0.8967654   0.8929493
   0.8447257   0.8631997   0.8507220   0.8768368   0.8719091   0.8924322
   0.8827319   0.8986181   0.8527750   0.8503288   0.8414108   0.8492174
   0.8818956   0.9093364   0.8545683   0.8939642   0.8580825   0.8396183
   0.8535318   0.8358441   0.8643261   0.8694686   0.8885366   0.8830124
   0.8939908   0.8781246   0.8790238   0.8791706   0.8993384   0.8692214
   0.9061659   0.8657799   0.8909707   0.8866135   0.8948798   0.8953036
   0.8371893   0.8556266   0.8359708   0.8569671  24.8913423  24.8168478
  24.8756448  24.8880477  24.9327385  24.9374306  24.8836496  24.9238316
  24.9409235  24.7130174  24.9300960  24.9350242  24.9205190  24.9543238
  24.8903281  24.8721845  24.9458544  24.7066496  24.8817709  24.7108399
  24.8918470  24.8805476  24.8664027  24.8826722   7.1874979   7.1293398
   7.1875131   7.1115352   7.1162661   7.1068672   7.1150598   7.0965819
   7.1869352   7.1386821   7.1828754   7.1488704   7.1654509   7.1071407
   7.1643557   7.1079558   7.1738751   7.1792458   7.1674112   7.1919947
   7.1173569   7.1940829   7.1252333   7.1839764   8.6663982   8.6884558
   8.6197744   8.6080584   8.6516307   8.6440236   8.6712697   8.6668938
   8.3896947   8.4293836   8.4047609   8.3990504   8.4171772   8.4565136
   8.4560066   8.4600950   8.4532537   8.4619164   8.4241058   8.4490707
   8.4605287   8.4319037   8.4441158   8.4429368   8.4243317   8.4610609
   8.4594448   8.4635070   8.3824474   8.4045009   8.4006484   8.3874980
   8.4043510   8.4482462   8.4196658   8.4159572   8.4465991   8.4713813
   8.4487649   8.4712926   8.4740634   8.4849332   8.4404610   8.4681911
   8.4744353   8.4415079   8.4537073   8.4412141   8.4419329   8.4919565
   8.4982736   8.4839200   8.4084107   8.4155460   8.4174793   8.4114106
   8.4660769   8.5015584   8.4792950   8.4772665   8.4878097   8.5210406
   8.5020169   8.5181930   8.5271973   8.5274154   8.4898018   8.5316283
   8.5144757   8.4827383   8.4814738   8.4855534   8.4974672   8.5345215
   8.5373470   8.5268246   8.4551237   8.4626716   8.4852034   8.4704925
   8.4345418   8.4768693   8.4581069   8.4425278   8.4722142   8.4971845
   8.4702713   8.4991203   8.5007806   8.5045229   8.4648459   8.4914570
   8.4999640   8.4725138   8.4916058   8.4705555   8.4640874   8.5092908
   8.5034782   8.5020746   8.4421161   8.4544598   8.4645446   8.4478291
   8.3660716   8.3638146   8.1097009   8.1905843   9.4494658   9.4407058
   9.4661080   9.4789579   9.4358197   9.4108294   9.3937390   9.4062911
   5.4432283   5.4726119   5.4605751   5.4623054   6.2475062   6.2438987
   6.2461892   6.2473866   6.2423362   6.2416429   6.2427960   6.2444384
   6.2341425   6.2448892   6.2401207   6.2389551   6.2382081   6.2458793
   6.2429184   6.2487872   6.2426147   6.2450966   6.2380367   6.2400710
   5.4510181   5.4520976   5.4669357   5.4689111   5.4469730   5.4705166
   5.4304926   5.4442237   5.4600026   5.4505158   5.4599891   5.4363692
   5.4539333   5.4701122   5.4577029   5.4624428   5.8986755   5.8578890
   5.8960816   5.8668343   5.8513461   5.8521000   5.8523082   5.8596952
   5.8931718   5.8747260   5.8929980   5.8669335   5.8740279   5.8521121
   5.8789068   5.8513477   5.8855205   5.8963784   5.8957390   5.8848004
   5.8584023   5.8923760   5.8569439   5.8965985   5.9329206   5.8932251
   5.9188355   5.8899115   5.9058960   5.9232826   5.9134782   5.9258226
   5.8811513   5.9055097   5.8867391   5.9152756   5.8986765   5.9280325
   5.9059113   5.9311860   5.8915913   5.8939287   5.8888824   5.8886015
   5.9091128   5.9337668   5.8887976   5.9198775   6.2608339   6.2512921
   6.2516109   6.2572829   6.2448466   6.2421165   6.2511975   6.2461810
   6.2483276   6.2489247   6.2501346   6.2505433   6.2419737   6.2511380
   6.2487730   6.2504189   6.2545368   6.2512249   6.2441543   6.2537831
   6.2585035   6.2506457   6.2591161   6.2571059   5.4575194   5.4623634
   5.4746564   5.4561042   5.4633528   5.4524221   5.4511852   5.4663928
   5.4569730   5.4283496   5.4786025   5.4418237   5.4595882   5.4596885
   5.4623672   5.4469499   5.4635067   5.4418514   5.4610293   5.4314590
   5.4635082   5.4623471   5.4732122   5.4496858   5.4733514   5.4609080
   5.4366710   5.4659802   6.2582691   6.2439895   6.2516415   6.2512198
   5.9259573   5.8764220   5.9228629   5.8676244   5.8767592   5.8772832
   5.8985121   5.8952150   5.9302394   5.8857200   5.9338204   5.8980428
   5.9186509   5.8734461   5.9268460   5.8818251   5.9302332   5.9246531
   5.9238543   5.9170141
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1213550  -0.0015878  -0.1564567   0.0001026  -0.0021604  -0.0586716
  -0.0022832  -0.0696899  -0.0778630  -0.0631702  -0.0224894  -0.0528853
   0.0007866  -0.0406070  -0.0016713  -0.0293792  -0.0058414  -0.0788952
  -0.0027420  -0.0564612  -0.0067085   0.0025950  -0.0062946  -0.0006198
  -0.0444079  -0.0002423  -0.0992093   0.0001890  -0.0004794   0.0002148
  -0.0003815   0.0003299   0.0013725   0.0009385   0.0014071   0.0012571
   0.0000769   0.0017200   0.0002376   0.0026632  -0.0003137   0.0013631
  -0.0001917   0.0018606  -0.0006102   0.0005629  -0.0001901   0.0002174
   0.0010621  -0.0001457   0.0009242  -0.0004633  -0.0001115   0.0005776
  -0.0002048   0.0010846  -0.0003207  -0.0003362  -0.0005751  -0.0003426
   0.0014267  -0.0001670   0.0014185  -0.0003105   0.0007800   0.0000059
   0.0006143  -0.0004103   0.0003803   0.0016394   0.0011959   0.0013670
   0.0012207  -0.0003203   0.0010638  -0.0002623   0.0002486   0.0065942
   0.0003971   0.0063881   0.0062476   0.0057314   0.0045730   0.0056420
   0.0002554   0.0043149   0.0004460   0.0041596   0.0000491   0.0072716
   0.0000916   0.0066067   0.0004834  -0.0002714   0.0004089  -0.0002279
   0.0062315   0.0004344   0.0075256   0.0001886   1.4055974   3.2685048
   1.2972275   1.2978071   0.7705350   1.7397415   1.3897012   1.7243251
   1.8285517   4.2062669   0.8577127   1.8023601   1.6072243   0.8241302
   1.4922316   1.3585841   0.8443217   4.2110350   3.7391561   4.2085252
   1.3691357   1.2854013  -1.3494132   1.3402121  -0.0066686  -0.2342449
  -0.0054185  -0.2294539  -0.2023772  -0.2655900  -0.2458663  -0.2797228
  -0.0045931  -0.1779959   0.0000626  -0.1903453  -0.0376461  -0.2367075
  -0.0450000  -0.2528698  -0.0367144  -0.0001923  -0.0405590   0.0022194
  -0.2551131  -0.0002878  -0.2072612  -0.0014855   0.1682601  -0.1616075
  -0.4002342  -0.4508235  -0.2896291   0.2353829   0.1641081   0.1877717
  -0.0176051   0.0006875  -0.0078208  -0.0192039  -0.0246806  -0.0235057
  -0.0234722  -0.0094589  -0.0230020   0.0557501  -0.0251531  -0.0272458
  -0.0262932  -0.0187340  -0.0436747  -0.0256821  -0.0150482   0.0848408
   0.0183631   0.0679500  -0.0116920  -0.0254506   0.0168317  -0.0116289
  -0.0185569   0.0167566  -0.0224247  -0.0263886  -0.0016549  -0.0246130
  -0.0304580  -0.0196053  -0.0227854   0.1128225  -0.0129543  -0.0426084
  -0.0252300  -0.0042463  -0.0166824  -0.0359401  -0.0209896   0.0866387
   0.0165172   0.0820431  -0.0151238  -0.0144445   0.0246782  -0.0126911
  -0.0386825  -0.0117345  -0.0347784  -0.0137347  -0.0244776  -0.0357891
  -0.0526409  -0.0333411  -0.0489623   0.1427811  -0.0029230  -0.0300043
  -0.0620403  -0.0158204  -0.0915266  -0.0751626  -0.0046747   0.1224460
  -0.0104481   0.1441644  -0.0643445  -0.0546787   0.0670408  -0.0273389
   0.0014970  -0.0060293  -0.0235801  -0.0541993  -0.0114355  -0.0328178
  -0.0584962  -0.0188360  -0.0229571   0.0850895  -0.0176887  -0.0402230
  -0.0342083  -0.0120338  -0.0245645  -0.0400639  -0.0086726   0.0826600
   0.0161504   0.0935928   0.0086080  -0.0015286   0.0244628  -0.0132491
   1.2699355   1.2130098   1.6630343   1.5443283   0.2021934  -0.2190374
  -0.1703521  -0.1441576  -0.3048189  -0.2418948  -0.3073038  -0.2646543
  -0.0070520   0.0042951  -0.0038867  -0.0058783   0.0030713   0.0218809
  -0.0087681   0.0129666   0.0104358   0.0173582   0.0187405   0.0205738
   0.0002008   0.0162204  -0.0036031   0.0161096  -0.0084946   0.0294080
  -0.0107360   0.0208865  -0.0022785   0.0000035  -0.0007348  -0.0012947
   0.0009700  -0.0095030   0.0024666   0.0060261  -0.0030171  -0.0045798
  -0.0036981  -0.0020946   0.0001212  -0.0086542  -0.0034312  -0.0032138
  -0.0020847   0.0001815  -0.0003306  -0.0010693   0.0011412  -0.0443415
   0.0017991  -0.0483162  -0.0320279  -0.0504420  -0.0506073  -0.0575972
  -0.0009270  -0.0398179  -0.0001410  -0.0356478  -0.0030770  -0.0590453
  -0.0031715  -0.0627827  -0.0058272  -0.0019718  -0.0069962   0.0022350
  -0.0614308   0.0001191  -0.0519062   0.0003064   0.0003506  -0.0462782
   0.0010467  -0.0560027   0.0054555  -0.0058194   0.0030896  -0.0021527
  -0.0537735  -0.0018669  -0.0535041  -0.0000769  -0.0259726   0.0010452
  -0.0360041  -0.0012345  -0.0515363  -0.0511526  -0.0506320  -0.0465475
  -0.0596086   0.0019259  -0.0516735   0.0029530  -0.0116328   0.0266948
  -0.0044495   0.0281994  -0.0062946  -0.0023640   0.0005620  -0.0035303
   0.0279823   0.0073223   0.0298910  -0.0118826   0.0208404  -0.0041912
   0.0237503   0.0036675   0.0295050   0.0347470   0.0318089   0.0283504
   0.0207108  -0.0082262   0.0313136  -0.0093108  -0.0056778  -0.0032202
   0.0032465  -0.0020169   0.0036933   0.0001239   0.0023042  -0.0050275
   0.0077320   0.0031573   0.0047607   0.0071965   0.0057717  -0.0079424
   0.0067124  -0.0000279   0.0006432   0.0038117   0.0045056   0.0046541
  -0.0001122   0.0018063   0.0033758   0.0004406  -0.0023226   0.0003853
  -0.0015167   0.0073078   0.0293970  -0.0056749   0.0197067   0.0066167
   0.0024431  -0.1245061   0.0009777  -0.1301856  -0.1163440  -0.1146765
  -0.0884690  -0.1125258  -0.0014876  -0.0808425   0.0004990  -0.0731097
  -0.0034164  -0.1446597  -0.0032125  -0.1252401  -0.0080089   0.0052238
  -0.0116856   0.0037754
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1474.69 TCPU     1454.22
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1484.18 TCPU     1463.62
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1486.47 TCPU     1465.89
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980338335   1455.9980040601
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1491.24 TCPU     1470.64
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  60 ETOT(AU) -4.791872149287E+04 DETOT -8.21E-04 tst  8.41E-03 PX  1.37E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1492.39 TCPU     1471.78
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1497.53 TCPU     1476.84
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2105858E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4542339E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9480 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1937605E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1191478E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4940 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1497.53 TCPU     1476.84
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1497.68 TCPU     1476.98
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1498.91 TCPU     1478.19
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1498.91 TCPU     1478.19
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8661027   5.9203307   5.8671878   5.9272706   5.9943698   5.9701084
   6.0021714   5.9747323   5.9762685   5.9766362   5.9816833   5.9795398
   5.9998521   5.9787621   6.0050016   5.9746778   6.0015965   5.9739775
   5.9942782   5.9783949   5.9916499   6.0001677   5.9980283   5.9911781
   5.9753627   5.9971493   5.9674789   6.0021271   0.9139082   0.8633983
   0.9027554   0.8865531   0.8665359   0.8570248   0.8606642   0.8656262
   0.9004249   0.8910966   0.8968872   0.8807144   0.8769128   0.8647126
   0.8841171   0.8604775   0.8948379   0.9068979   0.9021439   0.8955788
   0.8823503   0.8996593   0.8719026   0.9161805   0.9112211   0.8609333
   0.8915536   0.8652211   0.8769582   0.8925850   0.8967678   0.8927018
   0.8447032   0.8631010   0.8507232   0.8766596   0.8722265   0.8924252
   0.8829941   0.8985577   0.8527629   0.8504483   0.8414451   0.8493250
   0.8818171   0.9092300   0.8546300   0.8939862   0.8580688   0.8396355
   0.8535418   0.8358821   0.8644677   0.8694866   0.8885807   0.8829696
   0.8940183   0.8784286   0.8790549   0.8794669   0.8992604   0.8692625
   0.9060428   0.8657840   0.8907517   0.8866011   0.8946397   0.8952775
   0.8371959   0.8556213   0.8359709   0.8569512  24.8913061  24.8168522
  24.8755773  24.8880068  24.9326833  24.9373147  24.8835725  24.9238610
  24.9408646  24.7129896  24.9301039  24.9350969  24.9204513  24.9541829
  24.8904791  24.8721722  24.9457431  24.7067393  24.8816883  24.7108280
  24.8917036  24.8805180  24.8664642  24.8825950   7.1874349   7.1293277
   7.1874143   7.1116267   7.1164680   7.1068703   7.1153146   7.0966115
   7.1868558   7.1395630   7.1828414   7.1496786   7.1649689   7.1070610
   7.1638553   7.1078944   7.1729781   7.1792887   7.1665581   7.1919955
   7.1174264   7.1940336   7.1252369   7.1840041   8.6664195   8.6879094
   8.6197655   8.6082044   8.6515453   8.6440746   8.6716211   8.6669204
   8.3896992   8.4293270   8.4047481   8.3991129   8.4172376   8.4565243
   8.4559449   8.4600164   8.4532719   8.4620127   8.4240946   8.4492342
   8.4605864   8.4319831   8.4442157   8.4429641   8.4243089   8.4611615
   8.4592621   8.4634952   8.3825763   8.4044626   8.4006345   8.3875164
   8.4044012   8.4482203   8.4196437   8.4159984   8.4466059   8.4713433
   8.4487980   8.4712303   8.4741281   8.4849883   8.4404564   8.4682610
   8.4744930   8.4415321   8.4537723   8.4412524   8.4419649   8.4919442
   8.4981943   8.4839236   8.4085207   8.4155530   8.4174560   8.4113942
   8.4660999   8.5014908   8.4792810   8.4772877   8.4877884   8.5210469
   8.5018666   8.5181595   8.5271825   8.5274238   8.4898366   8.5315824
   8.5145788   8.4828700   8.4816513   8.4855760   8.4975301   8.5346599
   8.5372272   8.5268242   8.4553252   8.4627165   8.4851428   8.4705370
   8.4346339   8.4768512   8.4580892   8.4425940   8.4722151   8.4972388
   8.4703317   8.4991739   8.5008112   8.5045575   8.4648443   8.4915123
   8.4999035   8.4725296   8.4917110   8.4705906   8.4640995   8.5092789
   8.5034827   8.5020483   8.4421923   8.4544690   8.4644817   8.4478188
   8.3655063   8.3634403   8.1097783   8.1903790   9.4494904   9.4408595
   9.4660309   9.4789298   9.4354933   9.4108712   9.3938519   9.4064705
   5.4432420   5.4725931   5.4606030   5.4622693   6.2475407   6.2439411
   6.2462180   6.2474261   6.2423807   6.2416525   6.2428167   6.2444603
   6.2341569   6.2448488   6.2401285   6.2389453   6.2382317   6.2458751
   6.2429288   6.2487703   6.2426716   6.2450460   6.2380634   6.2400805
   5.4510398   5.4520636   5.4669086   5.4688759   5.4471645   5.4705144
   5.4306833   5.4441785   5.4599825   5.4505279   5.4599113   5.4364484
   5.4539226   5.4700622   5.4577203   5.4624286   5.8985706   5.8579178
   5.8960312   5.8667945   5.8514722   5.8520660   5.8524338   5.8596080
   5.8931145   5.8750694   5.8928925   5.8673172   5.8739371   5.8521369
   5.8788119   5.8513508   5.8852250   5.8964404   5.8954155   5.8848955
   5.8584491   5.8924301   5.8569964   5.8965942   5.9328718   5.8931996
   5.9189152   5.8900305   5.9060390   5.9230385   5.9135340   5.9255818
   5.8811932   5.9054613   5.8867546   5.9151932   5.8990239   5.9279837
   5.9062315   5.9310783   5.8915496   5.8940473   5.8888411   5.8887698
   5.9090090   5.9336596   5.8888507   5.9198762   6.2607969   6.2512996
   6.2515944   6.2572468   6.2448805   6.2421422   6.2511691   6.2461882
   6.2483227   6.2489431   6.2501445   6.2505491   6.2419881   6.2511426
   6.2487138   6.2504165   6.2545481   6.2512123   6.2441904   6.2537811
   6.2585032   6.2506964   6.2591378   6.2571213   5.4574621   5.4623483
   5.4746452   5.4561001   5.4633984   5.4524041   5.4512102   5.4663165
   5.4569999   5.4284989   5.4785439   5.4420293   5.4595841   5.4597075
   5.4623374   5.4469402   5.4633810   5.4418534   5.4608241   5.4314858
   5.4634720   5.4623000   5.4732386   5.4497529   5.4733730   5.4607708
   5.4366547   5.4657805   6.2581832   6.2439944   6.2516180   6.2512009
   5.9258674   5.8763907   5.9228313   5.8677013   5.8770923   5.8772906
   5.8985794   5.8950324   5.9302268   5.8864089   5.9337801   5.8986971
   5.9185633   5.8735822   5.9266313   5.8817938   5.9296989   5.9246752
   5.9232937   5.9170423
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1214620  -0.0014964  -0.1567486   0.0002129  -0.0021810  -0.0586883
  -0.0023134  -0.0695271  -0.0772161  -0.0631809  -0.0222626  -0.0528893
   0.0007063  -0.0397801  -0.0016969  -0.0286334  -0.0060943  -0.0786882
  -0.0029408  -0.0563423  -0.0070708   0.0025363  -0.0068818  -0.0006323
  -0.0443955  -0.0003056  -0.0992154   0.0001102  -0.0004776   0.0002199
  -0.0003827   0.0003369   0.0013944   0.0009397   0.0014072   0.0012571
   0.0000714   0.0017383   0.0002402   0.0026746  -0.0003213   0.0013623
  -0.0001951   0.0018619  -0.0006224   0.0005622  -0.0002207   0.0002173
   0.0010687  -0.0001462   0.0009287  -0.0004680  -0.0001152   0.0005870
  -0.0002101   0.0010924  -0.0003190  -0.0003561  -0.0005747  -0.0003597
   0.0014277  -0.0001769   0.0014163  -0.0003249   0.0008023   0.0000030
   0.0006254  -0.0004166   0.0003846   0.0016322   0.0011973   0.0013599
   0.0012252  -0.0003218   0.0010684  -0.0002636   0.0002507   0.0066014
   0.0003992   0.0063920   0.0062170   0.0057391   0.0045478   0.0056398
   0.0002505   0.0042817   0.0004446   0.0041187   0.0000530   0.0072654
   0.0000931   0.0066004   0.0005033  -0.0002688   0.0004286  -0.0002271
   0.0062377   0.0004280   0.0075445   0.0001799   1.4056135   3.2686569
   1.2962792   1.2984877   0.7696041   1.7397066   1.3899758   1.7242906
   1.8284767   4.2063395   0.8566460   1.8024201   1.6073402   0.8245080
   1.4931516   1.3584007   0.8442150   4.2109434   3.7385455   4.2085284
   1.3696438   1.2854018  -1.3488285   1.3401577  -0.0069241  -0.2340293
  -0.0056623  -0.2293186  -0.2020231  -0.2655282  -0.2451405  -0.2796129
  -0.0046734  -0.1752048  -0.0001410  -0.1875463  -0.0392612  -0.2370698
  -0.0467488  -0.2531593  -0.0394344  -0.0002189  -0.0431236   0.0021773
  -0.2548654  -0.0003439  -0.2070841  -0.0015149   0.1684263  -0.1640296
  -0.4001608  -0.4505710  -0.2898557   0.2348285   0.1668754   0.1878777
  -0.0176119   0.0006286  -0.0077668  -0.0191637  -0.0246414  -0.0235257
  -0.0234436  -0.0094679  -0.0230248   0.0559459  -0.0252092  -0.0271249
  -0.0262622  -0.0187005  -0.0436048  -0.0256445  -0.0150430   0.0846400
   0.0181050   0.0679341  -0.0117265  -0.0254580   0.0167962  -0.0116761
  -0.0185824   0.0166984  -0.0224109  -0.0263857  -0.0015798  -0.0245708
  -0.0303878  -0.0195919  -0.0227364   0.1126431  -0.0129064  -0.0426227
  -0.0252341  -0.0042616  -0.0167139  -0.0359630  -0.0210055   0.0866483
   0.0164407   0.0821331  -0.0151191  -0.0144659   0.0246179  -0.0126663
  -0.0387511  -0.0118984  -0.0347657  -0.0137648  -0.0245281  -0.0357927
  -0.0527586  -0.0335286  -0.0489697   0.1427062  -0.0028102  -0.0300105
  -0.0618971  -0.0158135  -0.0914268  -0.0751928  -0.0046154   0.1222428
  -0.0109156   0.1441793  -0.0642385  -0.0546770   0.0669318  -0.0272977
   0.0015015  -0.0060807  -0.0235458  -0.0542122  -0.0114468  -0.0327870
  -0.0586052  -0.0188292  -0.0229051   0.0850844  -0.0177208  -0.0402412
  -0.0342240  -0.0120745  -0.0243366  -0.0400195  -0.0086349   0.0827401
   0.0160078   0.0935836   0.0085513  -0.0015115   0.0243922  -0.0132859
   1.2704932   1.2137152   1.6629658   1.5445716   0.2018850  -0.2193583
  -0.1704254  -0.1435251  -0.3050640  -0.2418514  -0.3072578  -0.2651261
  -0.0070516   0.0043305  -0.0038925  -0.0058698   0.0030723   0.0219082
  -0.0087529   0.0130493   0.0104497   0.0173800   0.0186724   0.0205789
   0.0001495   0.0161986  -0.0036243   0.0160461  -0.0085014   0.0294358
  -0.0107268   0.0209441  -0.0022079  -0.0000510  -0.0007703  -0.0012968
   0.0009464  -0.0094907   0.0024631   0.0060754  -0.0030045  -0.0045855
  -0.0036868  -0.0020872   0.0001334  -0.0086492  -0.0034230  -0.0032157
  -0.0021174   0.0001819  -0.0003181  -0.0010801   0.0011073  -0.0443571
   0.0017608  -0.0483725  -0.0319899  -0.0504469  -0.0504374  -0.0576041
  -0.0008822  -0.0393416  -0.0001588  -0.0352904  -0.0032140  -0.0590664
  -0.0032660  -0.0628224  -0.0062132  -0.0019410  -0.0072556   0.0022266
  -0.0614794   0.0001706  -0.0519792   0.0003675   0.0004095  -0.0463782
   0.0011224  -0.0560940   0.0053935  -0.0060379   0.0030758  -0.0023660
  -0.0538113  -0.0019263  -0.0534928  -0.0000738  -0.0256611   0.0010374
  -0.0355458  -0.0011822  -0.0515993  -0.0508879  -0.0506270  -0.0462877
  -0.0596469   0.0019024  -0.0517412   0.0029337  -0.0117107   0.0268031
  -0.0045233   0.0282546  -0.0062650  -0.0023277   0.0005688  -0.0034962
   0.0280478   0.0072824   0.0299114  -0.0119334   0.0207514  -0.0042087
   0.0236331   0.0036108   0.0295422   0.0346449   0.0317829   0.0282940
   0.0208093  -0.0082163   0.0313763  -0.0093005  -0.0056752  -0.0032137
   0.0032297  -0.0020236   0.0036959   0.0001259   0.0022967  -0.0050263
   0.0077459   0.0031627   0.0047809   0.0072354   0.0057774  -0.0079517
   0.0067184  -0.0000473   0.0006328   0.0038582   0.0045121   0.0046587
  -0.0000807   0.0018209   0.0033830   0.0004348  -0.0023297   0.0003824
  -0.0015224   0.0073190   0.0294796  -0.0057877   0.0197860   0.0065508
   0.0024117  -0.1246072   0.0009229  -0.1302032  -0.1156146  -0.1148036
  -0.0879566  -0.1125045  -0.0014150  -0.0799042   0.0004905  -0.0721424
  -0.0035412  -0.1444930  -0.0032866  -0.1251124  -0.0085055   0.0051511
  -0.0122188   0.0037529
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1498.98 TCPU     1478.25
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1508.46 TCPU     1487.65
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1510.75 TCPU     1489.92
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980337866   1455.9980040731
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1515.53 TCPU     1494.67
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  61 ETOT(AU) -4.791872231249E+04 DETOT -8.20E-04 tst  8.25E-03 PX  1.41E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1516.69 TCPU     1495.82
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1521.79 TCPU     1500.84
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2106539E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4473963E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9275 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1939846E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1206777E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4921 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1521.80 TCPU     1500.85
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1521.94 TCPU     1500.99
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1522.88 TCPU     1501.92
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1522.88 TCPU     1501.92
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8661624   5.9203481   5.8672200   5.9272711   5.9943554   5.9701348
   6.0021343   5.9747635   5.9764100   5.9766155   5.9817515   5.9795230
   5.9998077   5.9790985   6.0049296   5.9750028   6.0014433   5.9739841
   5.9942010   5.9783836   5.9914497   6.0002092   5.9977252   5.9912241
   5.9753693   5.9971577   5.9675067   6.0021110   0.9138171   0.8634582
   0.9027509   0.8864876   0.8666389   0.8570291   0.8607748   0.8656304
   0.9004199   0.8913253   0.8968406   0.8810014   0.8767831   0.8646930
   0.8839784   0.8604702   0.8945999   0.9068952   0.9018661   0.8956272
   0.8823265   0.8997180   0.8719428   0.9161362   0.9111496   0.8608997
   0.8916124   0.8652879   0.8770334   0.8923177   0.8967702   0.8924461
   0.8446807   0.8630017   0.8507238   0.8764789   0.8725465   0.8924179
   0.8832600   0.8984955   0.8527495   0.8505676   0.8414803   0.8494338
   0.8817371   0.9091218   0.8546931   0.8940082   0.8580542   0.8396528
   0.8535514   0.8359193   0.8646107   0.8695059   0.8886243   0.8829263
   0.8940461   0.8787373   0.8790854   0.8797663   0.8991827   0.8693046
   0.9059179   0.8657875   0.8905261   0.8865886   0.8943921   0.8952514
   0.8372006   0.8556159   0.8359717   0.8569351  24.8912694  24.8168570
  24.8755111  24.8879622  24.9326302  24.9371997  24.8834954  24.9238947
  24.9408075  24.7129617  24.9301139  24.9351730  24.9203847  24.9540416
  24.8906304  24.8721609  24.9456322  24.7068289  24.8816093  24.7108156
  24.8915600  24.8804887  24.8665259  24.8825186   7.1873701   7.1293149
   7.1873140   7.1117188   7.1166716   7.1068713   7.1155707   7.0966417
   7.1867740   7.1404341   7.1828053   7.1504778   7.1644858   7.1069822
   7.1633548   7.1078335   7.1720818   7.1793316   7.1657081   7.1919966
   7.1174967   7.1939836   7.1252395   7.1840320   8.6664402   8.6873638
   8.6197577   8.6083614   8.6514603   8.6441232   8.6719650   8.6669460
   8.3897036   8.4292725   8.4047346   8.3991743   8.4172995   8.4565352
   8.4558819   8.4599394   8.4532899   8.4621076   8.4240827   8.4493997
   8.4606451   8.4320635   8.4443182   8.4429912   8.4242868   8.4612627
   8.4590776   8.4634832   8.3827035   8.4044242   8.4006202   8.3875347
   8.4044518   8.4481964   8.4196208   8.4160384   8.4466121   8.4713047
   8.4488304   8.4711716   8.4741936   8.4850444   8.4404514   8.4683394
   8.4745502   8.4415554   8.4538357   8.4412913   8.4419971   8.4919318
   8.4981142   8.4839265   8.4086304   8.4155595   8.4174315   8.4113773
   8.4661218   8.5014233   8.4792667   8.4773085   8.4877675   8.5210523
   8.5017124   8.5181294   8.5271668   8.5274325   8.4898713   8.5315392
   8.5146848   8.4830055   8.4818336   8.4855984   8.4975935   8.5347986
   8.5371100   8.5268246   8.4555272   8.4627619   8.4850821   8.4705813
   8.4347263   8.4768342   8.4580708   8.4426643   8.4722162   8.4972933
   8.4703947   8.4992322   8.5008423   8.5045919   8.4648425   8.4915734
   8.4998414   8.4725444   8.4918178   8.4706261   8.4641121   8.5092657
   8.5034869   8.5020221   8.4422669   8.4544783   8.4644177   8.4478074
   8.3649403   8.3630710   8.1098624   8.1901681   9.4495091   9.4410451
   9.4659532   9.4788980   9.4351599   9.4109132   9.3939670   9.4066559
   5.4432562   5.4725751   5.4606317   5.4622330   6.2475757   6.2439836
   6.2462475   6.2474648   6.2424247   6.2416625   6.2428379   6.2444813
   6.2341721   6.2448070   6.2401364   6.2389318   6.2382555   6.2458698
   6.2429386   6.2487533   6.2427310   6.2449937   6.2380930   6.2400902
   5.4510627   5.4520293   5.4668809   5.4688448   5.4473603   5.4705125
   5.4308768   5.4441329   5.4599621   5.4505396   5.4598333   5.4365286
   5.4539128   5.4700107   5.4577385   5.4624143   5.8984639   5.8579470
   5.8959795   5.8667555   5.8515986   5.8520320   5.8525591   5.8595195
   5.8930558   5.8754137   5.8927850   5.8677022   5.8738483   5.8521620
   5.8787156   5.8513539   5.8849246   5.8965034   5.8950860   5.8849919
   5.8584972   5.8924851   5.8570507   5.8965898   5.9328230   5.8931750
   5.9189965   5.8901516   5.9061831   5.9227903   5.9135906   5.9253360
   5.8812360   5.9054128   5.8867689   5.9151104   5.8993724   5.9279339
   5.9065527   5.9309689   5.8915073   5.8941642   5.8888006   5.8889391
   5.9089050   5.9335505   5.8889059   5.9198743   6.2607593   6.2513070
   6.2515772   6.2572084   6.2449146   6.2421701   6.2511405   6.2461957
   6.2483172   6.2489616   6.2501542   6.2505521   6.2420016   6.2511480
   6.2486532   6.2504141   6.2545600   6.2511998   6.2442273   6.2537791
   6.2585031   6.2507478   6.2591604   6.2571370   5.4574042   5.4623340
   5.4746333   5.4560980   5.4634448   5.4523864   5.4512348   5.4662410
   5.4570277   5.4286499   5.4784848   5.4422399   5.4595816   5.4597273
   5.4623077   5.4469304   5.4632527   5.4418566   5.4606141   5.4315133
   5.4634360   5.4622536   5.4732658   5.4498232   5.4733952   5.4606288
   5.4366379   5.4655774   6.2580971   6.2439985   6.2515947   6.2511815
   5.9257755   5.8763598   5.9227975   5.8677789   5.8774269   5.8772996
   5.8986453   5.8948478   5.9302139   5.8870996   5.9337379   5.8993514
   5.9184787   5.8737214   5.9264155   5.8817612   5.9291551   5.9246974
   5.9227232   5.9170715
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1215681  -0.0014097  -0.1570289   0.0003178  -0.0022023  -0.0587087
  -0.0023452  -0.0693649  -0.0765678  -0.0631869  -0.0220454  -0.0528977
   0.0006274  -0.0389468  -0.0017229  -0.0278947  -0.0063476  -0.0784833
  -0.0031379  -0.0562317  -0.0074380   0.0024785  -0.0074784  -0.0006443
  -0.0443923  -0.0003666  -0.0992147   0.0000342  -0.0004758   0.0002248
  -0.0003839   0.0003437   0.0014161   0.0009409   0.0014069   0.0012571
   0.0000660   0.0017551   0.0002430   0.0026839  -0.0003283   0.0013614
  -0.0001978   0.0018629  -0.0006326   0.0005613  -0.0002500   0.0002172
   0.0010750  -0.0001465   0.0009330  -0.0004725  -0.0001187   0.0005963
  -0.0002152   0.0010998  -0.0003173  -0.0003751  -0.0005743  -0.0003758
   0.0014285  -0.0001862   0.0014138  -0.0003389   0.0008234   0.0000001
   0.0006352  -0.0004228   0.0003889   0.0016246   0.0011986   0.0013526
   0.0012294  -0.0003233   0.0010729  -0.0002648   0.0002529   0.0066082
   0.0004013   0.0063956   0.0061855   0.0057465   0.0045224   0.0056377
   0.0002458   0.0042462   0.0004435   0.0040763   0.0000575   0.0072590
   0.0000952   0.0065939   0.0005244  -0.0002661   0.0004499  -0.0002262
   0.0062439   0.0004220   0.0075626   0.0001717   1.4056236   3.2688290
   1.2953548   1.2991449   0.7686697   1.7396701   1.3902429   1.7242758
   1.8284023   4.2064133   0.8556014   1.8025124   1.6074514   0.8248763
   1.4941319   1.3582245   0.8441068   4.2108529   3.7379292   4.2085333
   1.3701154   1.2854028  -1.3482530   1.3401003  -0.0071876  -0.2338146
  -0.0059133  -0.2291874  -0.2016644  -0.2654729  -0.2444015  -0.2795011
  -0.0047619  -0.1724103  -0.0003500  -0.1847298  -0.0408954  -0.2374305
  -0.0485167  -0.2534416  -0.0422196  -0.0002452  -0.0457507   0.0021345
  -0.2546139  -0.0004006  -0.2069167  -0.0015454   0.1685938  -0.1664715
  -0.4000850  -0.4502837  -0.2900787   0.2342831   0.1695926   0.1879761
  -0.0176184   0.0005758  -0.0077141  -0.0191235  -0.0245975  -0.0235451
  -0.0234172  -0.0094778  -0.0230481   0.0561454  -0.0252671  -0.0269997
  -0.0262307  -0.0186676  -0.0435300  -0.0256087  -0.0150372   0.0844403
   0.0178423   0.0679185  -0.0117609  -0.0254652   0.0167627  -0.0117220
  -0.0186071   0.0166436  -0.0223980  -0.0263807  -0.0015055  -0.0245271
  -0.0303184  -0.0195743  -0.0226890   0.1124591  -0.0128609  -0.0426246
  -0.0252384  -0.0042765  -0.0167462  -0.0359838  -0.0210222   0.0866558
   0.0163638   0.0822258  -0.0151153  -0.0144876   0.0245595  -0.0126416
  -0.0388232  -0.0120655  -0.0347543  -0.0137945  -0.0245777  -0.0357972
  -0.0528881  -0.0337118  -0.0489799   0.1426301  -0.0027006  -0.0300139
  -0.0617457  -0.0158029  -0.0913106  -0.0752231  -0.0045571   0.1220313
  -0.0113834   0.1441899  -0.0641268  -0.0546720   0.0668232  -0.0272566
   0.0015074  -0.0061310  -0.0235128  -0.0542099  -0.0114584  -0.0327566
  -0.0587021  -0.0188190  -0.0228508   0.0850797  -0.0177561  -0.0402484
  -0.0342421  -0.0121173  -0.0241107  -0.0399751  -0.0085964   0.0828249
   0.0158610   0.0935733   0.0084941  -0.0014951   0.0243224  -0.0133241
   1.2710621   1.2144189   1.6628879   1.5448224   0.2015852  -0.2196128
  -0.1705008  -0.1429092  -0.3053292  -0.2418046  -0.3072045  -0.2655661
  -0.0070498   0.0043662  -0.0038981  -0.0058609   0.0030731   0.0219322
  -0.0087385   0.0131295   0.0104590   0.0174021   0.0185974   0.0205830
   0.0001000   0.0161658  -0.0036444   0.0159729  -0.0085039   0.0294605
  -0.0107128   0.0209962  -0.0021311  -0.0001027  -0.0007997  -0.0012984
   0.0009240  -0.0094780   0.0024607   0.0061223  -0.0029901  -0.0045915
  -0.0036763  -0.0020801   0.0001457  -0.0086435  -0.0034144  -0.0032172
  -0.0021496   0.0001825  -0.0003052  -0.0010910   0.0010726  -0.0443709
   0.0017220  -0.0484257  -0.0319491  -0.0504531  -0.0502606  -0.0576087
  -0.0008401  -0.0388534  -0.0001783  -0.0349225  -0.0033553  -0.0590850
  -0.0033663  -0.0628567  -0.0066099  -0.0019097  -0.0075251   0.0022178
  -0.0615229   0.0002193  -0.0520510   0.0004257   0.0004656  -0.0464773
   0.0011945  -0.0561804   0.0053313  -0.0062663   0.0030618  -0.0025896
  -0.0538457  -0.0019909  -0.0534779  -0.0000751  -0.0253435   0.0010287
  -0.0350760  -0.0011323  -0.0516622  -0.0506175  -0.0506216  -0.0460228
  -0.0596802   0.0018788  -0.0518066   0.0029138  -0.0117839   0.0269093
  -0.0045936   0.0283057  -0.0062350  -0.0022843   0.0005759  -0.0034534
   0.0281081   0.0072466   0.0299270  -0.0119772   0.0206500  -0.0042246
   0.0235052   0.0035563   0.0295794   0.0345365   0.0317559   0.0282307
   0.0209040  -0.0082069   0.0314350  -0.0092900  -0.0056724  -0.0032068
   0.0032133  -0.0020302   0.0036991   0.0001279   0.0022911  -0.0050251
   0.0077597   0.0031691   0.0048008   0.0072746   0.0057821  -0.0079605
   0.0067228  -0.0000659   0.0006212   0.0039026   0.0045179   0.0046631
  -0.0000502   0.0018355   0.0033897   0.0004292  -0.0023360   0.0003793
  -0.0015281   0.0073293   0.0295564  -0.0058973   0.0198631   0.0064874
   0.0023794  -0.1247041   0.0008673  -0.1302144  -0.1148727  -0.1149264
  -0.0874415  -0.1124851  -0.0013461  -0.0789341   0.0004791  -0.0711574
  -0.0036749  -0.1443222  -0.0033700  -0.1249828  -0.0090216   0.0050776
  -0.0127762   0.0037298
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1522.94 TCPU     1501.97
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1532.43 TCPU     1511.36
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1534.71 TCPU     1513.64
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980337418   1455.9980040875
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1539.49 TCPU     1518.39
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  62 ETOT(AU) -4.791872312882E+04 DETOT -8.16E-04 tst  1.07E-02 PX  1.45E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1540.64 TCPU     1519.52
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1545.76 TCPU     1524.57
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2107241E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4407225E-01 AU
 DIRECT ENERGY BAND GAP:  -0.9074 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1942061E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1223143E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4905 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1545.77 TCPU     1524.57
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1545.92 TCPU     1524.72
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1546.85 TCPU     1525.64
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1546.85 TCPU     1525.64
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8662220   5.9203654   5.8672541   5.9272715   5.9943404   5.9701618
   6.0020960   5.9747948   5.9765522   5.9765956   5.9818202   5.9795054
   5.9997623   5.9794327   6.0048565   5.9753261   6.0012895   5.9739911
   5.9941235   5.9783724   5.9912475   6.0002515   5.9974175   5.9912704
   5.9753750   5.9971658   5.9675359   6.0020942   0.9137245   0.8635187
   0.9027460   0.8864215   0.8667421   0.8570340   0.8608860   0.8656331
   0.9004141   0.8915564   0.8967927   0.8812897   0.8766537   0.8646730
   0.8838381   0.8604629   0.8943572   0.9068925   0.9015818   0.8956760
   0.8823029   0.8997788   0.8719848   0.9160914   0.9110776   0.8608663
   0.8916732   0.8653562   0.8771095   0.8920437   0.8967726   0.8921833
   0.8446583   0.8629020   0.8507239   0.8762952   0.8728687   0.8924104
   0.8835288   0.8984317   0.8527349   0.8506867   0.8415166   0.8495437
   0.8816557   0.9090118   0.8547575   0.8940301   0.8580389   0.8396702
   0.8535606   0.8359557   0.8647548   0.8695263   0.8886676   0.8828823
   0.8940740   0.8790500   0.8791152   0.8800681   0.8991053   0.8693477
   0.9057914   0.8657904   0.8902943   0.8865761   0.8941375   0.8952253
   0.8372035   0.8556103   0.8359732   0.8569186  24.8912325  24.8168622
  24.8754464  24.8879136  24.9325794  24.9370857  24.8834183  24.9239320
  24.9407521  24.7129336  24.9301258  24.9352516  24.9203193  24.9539000
  24.8907818  24.8721505  24.9455218  24.7069184  24.8815336  24.7108027
  24.8914164  24.8804598  24.8665877  24.8824430   7.1873036   7.1293016
   7.1872123   7.1118111   7.1168768   7.1068702   7.1158279   7.0966723
   7.1866898   7.1412934   7.1827671   7.1512658   7.1640022   7.1069041
   7.1628548   7.1077731   7.1711902   7.1793742   7.1648652   7.1919980
   7.1175677   7.1939331   7.1252413   7.1840601   8.6664601   8.6868192
   8.6197509   8.6085280   8.6513758   8.6441693   8.6723014   8.6669706
   8.3897078   8.4292202   8.4047203   8.3992346   8.4173628   8.4565464
   8.4558176   8.4598642   8.4533077   8.4622008   8.4240701   8.4495664
   8.4607048   8.4321446   8.4444233   8.4430179   8.4242659   8.4613645
   8.4588920   8.4634711   8.3828288   8.4043856   8.4006053   8.3875529
   8.4045026   8.4481743   8.4195974   8.4160773   8.4466179   8.4712658
   8.4488623   8.4711167   8.4742598   8.4851015   8.4404462   8.4684258
   8.4746067   8.4415778   8.4538971   8.4413308   8.4420297   8.4919194
   8.4980336   8.4839287   8.4087398   8.4155653   8.4174059   8.4113599
   8.4661425   8.5013559   8.4792519   8.4773288   8.4877471   8.5210569
   8.5015545   8.5181026   8.5271503   8.5274417   8.4899058   8.5314985
   8.5147934   8.4831445   8.4820201   8.4856205   8.4976574   8.5349374
   8.5369955   8.5268257   8.4557294   8.4628076   8.4850215   8.4706252
   8.4348190   8.4768184   8.4580518   8.4427382   8.4722174   8.4973479
   8.4704600   8.4992947   8.5008740   8.5046260   8.4648402   8.4916399
   8.4997779   8.4725582   8.4919261   8.4706621   8.4641254   8.5092513
   8.5034908   8.5019961   8.4423400   8.4544878   8.4643530   8.4477949
   8.3643739   8.3627067   8.1099529   8.1899519   9.4495222   9.4412604
   9.4658751   9.4788626   9.4348198   9.4109554   9.3940841   9.4068467
   5.4432709   5.4725580   5.4606610   5.4621965   6.2476112   6.2440261
   6.2462776   6.2475025   6.2424682   6.2416728   6.2428593   6.2445014
   6.2341882   6.2447637   6.2401447   6.2389146   6.2382796   6.2458636
   6.2429477   6.2487363   6.2427927   6.2449397   6.2381254   6.2401000
   5.4510867   5.4519950   5.4668530   5.4688177   5.4475600   5.4705108
   5.4310727   5.4440867   5.4599414   5.4505509   5.4597554   5.4366097
   5.4539041   5.4699579   5.4577576   5.4623998   5.8983557   5.8579766
   5.8959264   5.8667174   5.8517255   5.8519980   5.8526843   5.8594298
   5.8929958   5.8757580   5.8926757   5.8680877   5.8737616   5.8521876
   5.8786181   5.8513570   5.8846204   5.8965672   5.8947516   5.8850894
   5.8585467   5.8925407   5.8571066   5.8965854   5.9327742   5.8931512
   5.9190791   5.8902745   5.9063278   5.9225388   5.9136479   5.9250859
   5.8812795   5.9053642   5.8867821   5.9150270   5.8997212   5.9278832
   5.9068741   5.9308581   5.8914644   5.8942794   5.8887610   5.8891095
   5.9088012   5.9334398   5.8889630   5.9198716   6.2607210   6.2513144
   6.2515595   6.2571678   6.2449488   6.2422001   6.2511118   6.2462035
   6.2483113   6.2489803   6.2501637   6.2505523   6.2420141   6.2511541
   6.2485911   6.2504118   6.2545723   6.2511873   6.2442650   6.2537770
   6.2585030   6.2508001   6.2591838   6.2571527   5.4573456   5.4623206
   5.4746208   5.4560981   5.4634919   5.4523690   5.4512590   5.4661663
   5.4570564   5.4288024   5.4784253   5.4424551   5.4595807   5.4597476
   5.4622780   5.4469205   5.4631221   5.4418612   5.4603997   5.4315412
   5.4634002   5.4622078   5.4732936   5.4498964   5.4734179   5.4604824
   5.4366207   5.4653713   6.2580109   6.2440019   6.2515715   6.2511617
   5.9256817   5.8763294   5.9227614   5.8678571   5.8777628   5.8773100
   5.8987101   5.8946616   5.9302005   5.8877902   5.9336936   5.9000041
   5.9183967   5.8738632   5.9261988   5.8817275   5.9286036   5.9247199
   5.9221450   5.9171016
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1216736  -0.0013275  -0.1572979   0.0004173  -0.0022243  -0.0587325
  -0.0023787  -0.0692031  -0.0759185  -0.0631881  -0.0218373  -0.0529104
   0.0005497  -0.0381095  -0.0017495  -0.0271644  -0.0066011  -0.0782803
  -0.0033332  -0.0561290  -0.0078089   0.0024215  -0.0080826  -0.0006556
  -0.0443981  -0.0004253  -0.0992071  -0.0000392  -0.0004740   0.0002297
  -0.0003851   0.0003501   0.0014375   0.0009421   0.0014062   0.0012570
   0.0000607   0.0017704   0.0002458   0.0026909  -0.0003347   0.0013604
  -0.0001995   0.0018635  -0.0006407   0.0005603  -0.0002779   0.0002172
   0.0010809  -0.0001464   0.0009373  -0.0004767  -0.0001220   0.0006055
  -0.0002200   0.0011069  -0.0003156  -0.0003931  -0.0005738  -0.0003908
   0.0014292  -0.0001950   0.0014111  -0.0003526   0.0008434  -0.0000028
   0.0006438  -0.0004289   0.0003932   0.0016167   0.0011998   0.0013450
   0.0012332  -0.0003248   0.0010771  -0.0002660   0.0002550   0.0066148
   0.0004035   0.0063987   0.0061531   0.0057537   0.0044968   0.0056357
   0.0002414   0.0042086   0.0004425   0.0040326   0.0000625   0.0072523
   0.0000978   0.0065873   0.0005468  -0.0002634   0.0004725  -0.0002253
   0.0062499   0.0004163   0.0075801   0.0001637   1.4056276   3.2690204
   1.2944538   1.2997773   0.7677319   1.7396323   1.3905020   1.7242804
   1.8283286   4.2064883   0.8545779   1.8026358   1.6075585   0.8252348
   1.4951693   1.3580553   0.8439970   4.2107634   3.7373085   4.2085397
   1.3705511   1.2854043  -1.3476867   1.3400400  -0.0074588  -0.2336009
  -0.0061712  -0.2290601  -0.2013011  -0.2654239  -0.2436499  -0.2793875
  -0.0048587  -0.1696174  -0.0005645  -0.1819015  -0.0425467  -0.2377896
  -0.0503016  -0.2537167  -0.0450608  -0.0002713  -0.0484311   0.0020912
  -0.2543585  -0.0004578  -0.2067587  -0.0015770   0.1687627  -0.1689312
  -0.4000070  -0.4499636  -0.2902982   0.2337468   0.1722597   0.1880670
  -0.0176245   0.0005292  -0.0076627  -0.0190833  -0.0245490  -0.0235640
  -0.0233928  -0.0094886  -0.0230717   0.0563484  -0.0253264  -0.0268707
  -0.0261989  -0.0186353  -0.0434506  -0.0255748  -0.0150308   0.0842417
   0.0175759   0.0679034  -0.0117951  -0.0254720   0.0167311  -0.0117667
  -0.0186310   0.0165921  -0.0223861  -0.0263737  -0.0014320  -0.0244819
  -0.0302497  -0.0195523  -0.0226432   0.1122708  -0.0128177  -0.0426143
  -0.0252430  -0.0042910  -0.0167795  -0.0360023  -0.0210399   0.0866613
   0.0162868   0.0823209  -0.0151123  -0.0145094   0.0245028  -0.0126167
  -0.0388987  -0.0122357  -0.0347441  -0.0138238  -0.0246265  -0.0358024
  -0.0530292  -0.0338906  -0.0489928   0.1425529  -0.0025938  -0.0300145
  -0.0615862  -0.0157885  -0.0911787  -0.0752534  -0.0044997   0.1218121
  -0.0118508   0.1441965  -0.0640098  -0.0546637   0.0667149  -0.0272157
   0.0015147  -0.0061800  -0.0234809  -0.0541929  -0.0114702  -0.0327267
  -0.0587871  -0.0188055  -0.0227944   0.0850752  -0.0177942  -0.0402449
  -0.0342623  -0.0121622  -0.0238870  -0.0399307  -0.0085572   0.0829143
   0.0157105   0.0935620   0.0084366  -0.0014795   0.0242535  -0.0133638
   1.2716418   1.2151205   1.6628009   1.5450804   0.2012940  -0.2198026
  -0.1705781  -0.1423096  -0.3056135  -0.2417545  -0.3071441  -0.2659752
  -0.0070468   0.0044022  -0.0039037  -0.0058517   0.0030738   0.0219532
  -0.0087246   0.0132073   0.0104638   0.0174245   0.0185159   0.0205862
   0.0000523   0.0161220  -0.0036633   0.0158903  -0.0085022   0.0294825
  -0.0106943   0.0210431  -0.0020482  -0.0001518  -0.0008230  -0.0012995
   0.0009027  -0.0094651   0.0024593   0.0061666  -0.0029739  -0.0045977
  -0.0036665  -0.0020733   0.0001580  -0.0086371  -0.0034053  -0.0032184
  -0.0021813   0.0001834  -0.0002918  -0.0011017   0.0010373  -0.0443832
   0.0016828  -0.0484760  -0.0319056  -0.0504605  -0.0500773  -0.0576112
  -0.0008007  -0.0383547  -0.0001993  -0.0345450  -0.0035004  -0.0591011
  -0.0034721  -0.0628858  -0.0070162  -0.0018779  -0.0078036   0.0022086
  -0.0615617   0.0002654  -0.0521216   0.0004811   0.0005192  -0.0465755
   0.0012632  -0.0562619   0.0052691  -0.0065036   0.0030476  -0.0028230
  -0.0538769  -0.0020605  -0.0534595  -0.0000806  -0.0250203   0.0010189
  -0.0345960  -0.0010849  -0.0517250  -0.0503419  -0.0506160  -0.0457530
  -0.0597085   0.0018551  -0.0518699   0.0028931  -0.0118525   0.0270138
  -0.0046607   0.0283530  -0.0062046  -0.0022338   0.0005835  -0.0034018
   0.0281637   0.0072149   0.0299381  -0.0120142   0.0205365  -0.0042391
   0.0233669   0.0035038   0.0296165   0.0344222   0.0317278   0.0281609
   0.0209952  -0.0081981   0.0314898  -0.0092795  -0.0056695  -0.0031995
   0.0031973  -0.0020369   0.0037031   0.0001300   0.0022871  -0.0050237
   0.0077734   0.0031764   0.0048205   0.0073141   0.0057858  -0.0079689
   0.0067256  -0.0000835   0.0006085   0.0039450   0.0045233   0.0046675
  -0.0000209   0.0018500   0.0033961   0.0004237  -0.0023416   0.0003759
  -0.0015338   0.0073385   0.0296275  -0.0060035   0.0199382   0.0064264
   0.0023461  -0.1247969   0.0008107  -0.1302194  -0.1141192  -0.1150448
  -0.0869238  -0.1124675  -0.0012810  -0.0779349   0.0004649  -0.0701569
  -0.0038171  -0.1441475  -0.0034622  -0.1248517  -0.0095559   0.0050034
  -0.0133565   0.0037064
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1546.91 TCPU     1525.69
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1556.40 TCPU     1535.09
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1558.68 TCPU     1537.36
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980336991   1455.9980041032
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1563.46 TCPU     1542.11
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  63 ETOT(AU) -4.791872394042E+04 DETOT -8.12E-04 tst  1.13E-02 PX  1.48E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1564.61 TCPU     1543.25
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1569.71 TCPU     1548.28
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2107965E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4342503E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8879 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1944248E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1239656E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4890 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1569.72 TCPU     1548.29
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1569.87 TCPU     1548.43
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1570.80 TCPU     1549.35
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1570.80 TCPU     1549.35
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8662812   5.9203824   5.8672900   5.9272717   5.9943250   5.9701894
   6.0020565   5.9748261   5.9766950   5.9765766   5.9818892   5.9794870
   5.9997162   5.9797642   6.0047827   5.9756473   6.0011352   5.9739984
   5.9940457   5.9783613   5.9910438   6.0002945   5.9971062   5.9913170
   5.9753800   5.9971738   5.9675662   6.0020767   0.9136304   0.8635797
   0.9027408   0.8863547   0.8668456   0.8570392   0.8609975   0.8656342
   0.9004075   0.8917892   0.8967437   0.8815789   0.8765247   0.8646526
   0.8836963   0.8604557   0.8941107   0.9068896   0.9012919   0.8957253
   0.8822795   0.8998414   0.8720283   0.9160460   0.9110053   0.8608331
   0.8917359   0.8654257   0.8771864   0.8917641   0.8967749   0.8919142
   0.8446359   0.8628020   0.8507236   0.8761087   0.8731923   0.8924024
   0.8837999   0.8983663   0.8527191   0.8508054   0.8415537   0.8496548
   0.8815731   0.9089002   0.8548230   0.8940517   0.8580228   0.8396877
   0.8535694   0.8359914   0.8649000   0.8695480   0.8887105   0.8828379
   0.8941020   0.8793659   0.8791441   0.8803719   0.8990283   0.8693917
   0.9056634   0.8657928   0.8900570   0.8865636   0.8938766   0.8951993
   0.8372046   0.8556045   0.8359755   0.8569020  24.8911952  24.8168679
  24.8753829  24.8878612  24.9325306  24.9369727  24.8833415  24.9239725
  24.9406983  24.7129053  24.9301397  24.9353322  24.9202552  24.9537581
  24.8909330  24.8721409  24.9454119  24.7070078  24.8814613  24.7107894
  24.8912728  24.8804313  24.8666498  24.8823682   7.1872355   7.1292881
   7.1871094   7.1119037   7.1170835   7.1068671   7.1160861   7.0967032
   7.1866034   7.1421392   7.1827267   7.1520409   7.1635187   7.1068270
   7.1623558   7.1077132   7.1703071   7.1794166   7.1640328   7.1919998
   7.1176392   7.1938821   7.1252423   7.1840882   8.6664794   8.6862756
   8.6197452   8.6087030   8.6512918   8.6442131   8.6726301   8.6669942
   8.3897117   8.4291701   8.4047054   8.3992939   8.4174274   8.4565578
   8.4557523   8.4597907   8.4533252   8.4622919   8.4240566   8.4497338
   8.4607651   8.4322262   8.4445305   8.4430444   8.4242462   8.4614668
   8.4587059   8.4634590   8.3829523   8.4043470   8.4005901   8.3875709
   8.4045536   8.4481540   8.4195733   8.4161149   8.4466231   8.4712269
   8.4488936   8.4710656   8.4743265   8.4851595   8.4404407   8.4685198
   8.4746621   8.4415992   8.4539564   8.4413708   8.4420625   8.4919071
   8.4979526   8.4839303   8.4088486   8.4155707   8.4173794   8.4113421
   8.4661619   8.5012886   8.4792369   8.4773487   8.4877272   8.5210608
   8.5013931   8.5180787   8.5271330   8.5274513   8.4899401   8.5314603
   8.5149044   8.4832866   8.4822105   8.4856423   8.4977218   8.5350761
   8.5368838   8.5268275   8.4559318   8.4628536   8.4849610   8.4706688
   8.4349118   8.4768036   8.4580324   8.4428156   8.4722190   8.4974026
   8.4705275   8.4993613   8.5009061   8.5046597   8.4648376   8.4917117
   8.4997132   8.4725711   8.4920357   8.4706986   8.4641392   8.5092355
   8.5034944   8.5019702   8.4424115   8.4544974   8.4642875   8.4477814
   8.3638075   8.3623474   8.1100495   8.1897310   9.4495298   9.4415029
   9.4657967   9.4788238   9.4344737   9.4109978   9.3942030   9.4070424
   5.4432860   5.4725418   5.4606909   5.4621598   6.2476472   6.2440686
   6.2463082   6.2475392   6.2425111   6.2416834   6.2428811   6.2445208
   6.2342052   6.2447189   6.2401533   6.2388938   6.2383038   6.2458565
   6.2429561   6.2487192   6.2428566   6.2448842   6.2381605   6.2401100
   5.4511118   5.4519604   5.4668247   5.4687943   5.4477631   5.4705094
   5.4312705   5.4440402   5.4599205   5.4505619   5.4596776   5.4366917
   5.4538963   5.4699038   5.4577774   5.4623852   5.8982461   5.8580064
   5.8958720   5.8666802   5.8518527   5.8519642   5.8528091   5.8593390
   5.8929347   5.8761017   5.8925647   5.8684728   5.8736769   5.8522135
   5.8785194   5.8513601   5.8843133   5.8966318   5.8944138   5.8851879
   5.8585973   5.8925967   5.8571641   5.8965809   5.9327255   5.8931284
   5.9191628   5.8903990   5.9064730   5.9222850   5.9137058   5.9248326
   5.8813238   5.9053155   5.8867941   5.9149434   5.9000693   5.9278316
   5.9071947   5.9307460   5.8914211   5.8943930   5.8887222   5.8892808
   5.9086977   5.9333276   5.8890218   5.9198682   6.2606823   6.2513216
   6.2515412   6.2571252   6.2449830   6.2422322   6.2510830   6.2462118
   6.2483049   6.2489991   6.2501731   6.2505497   6.2420255   6.2511610
   6.2485277   6.2504095   6.2545851   6.2511748   6.2443034   6.2537748
   6.2585030   6.2508530   6.2592081   6.2571686   5.4572865   5.4623082
   5.4746077   5.4561002   5.4635398   5.4523519   5.4512829   5.4660925
   5.4570860   5.4289560   5.4783655   5.4426742   5.4595813   5.4597685
   5.4622484   5.4469107   5.4629895   5.4418671   5.4601815   5.4315697
   5.4633646   5.4621627   5.4733219   5.4499723   5.4734412   5.4603322
   5.4366031   5.4651629   6.2579246   6.2440044   6.2515485   6.2511416
   5.9255861   5.8762995   5.9227231   5.8679359   5.8780997   5.8773218
   5.8987740   5.8944742   5.9301865   5.8884792   5.9336474   5.9006537
   5.9183173   5.8740074   5.9259815   5.8816927   5.9280463   5.9247426
   5.9215610   5.9171326
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1217786  -0.0012496  -0.1575558   0.0005119  -0.0022469  -0.0587595
  -0.0024139  -0.0690419  -0.0752684  -0.0631848  -0.0216378  -0.0529274
   0.0004731  -0.0372703  -0.0017767  -0.0264440  -0.0068545  -0.0780790
  -0.0035267  -0.0560340  -0.0081823   0.0023655  -0.0086929  -0.0006663
  -0.0444126  -0.0004818  -0.0991929  -0.0001100  -0.0004722   0.0002345
  -0.0003863   0.0003563   0.0014587   0.0009434   0.0014051   0.0012568
   0.0000555   0.0017841   0.0002487   0.0026957  -0.0003404   0.0013592
  -0.0002005   0.0018639  -0.0006465   0.0005591  -0.0003042   0.0002173
   0.0010865  -0.0001460   0.0009415  -0.0004808  -0.0001252   0.0006145
  -0.0002247   0.0011137  -0.0003138  -0.0004100  -0.0005733  -0.0004047
   0.0014297  -0.0002033   0.0014082  -0.0003658   0.0008622  -0.0000057
   0.0006512  -0.0004349   0.0003975   0.0016086   0.0012009   0.0013371
   0.0012367  -0.0003264   0.0010812  -0.0002672   0.0002572   0.0066211
   0.0004057   0.0064014   0.0061199   0.0057608   0.0044709   0.0056337
   0.0002372   0.0041689   0.0004418   0.0039875   0.0000680   0.0072453
   0.0001009   0.0065804   0.0005703  -0.0002605   0.0004966  -0.0002244
   0.0062558   0.0004109   0.0075970   0.0001562   1.4056259   3.2692304
   1.2935753   1.3003831   0.7667909   1.7395933   1.3907530   1.7243034
   1.8282556   4.2065642   0.8535745   1.8027886   1.6076618   0.8255834
   1.4962606   1.3578931   0.8438857   4.2106746   3.7366847   4.2085474
   1.3709519   1.2854064  -1.3471295   1.3399768  -0.0077377  -0.2333881
  -0.0064361  -0.2289364  -0.2009331  -0.2653813  -0.2428865  -0.2792723
  -0.0049642  -0.1668310  -0.0007849  -0.1790669  -0.0442131  -0.2381471
  -0.0521013  -0.2539849  -0.0479488  -0.0002971  -0.0511555   0.0020475
  -0.2540997  -0.0005157  -0.2066101  -0.0016097   0.1689328  -0.1714066
  -0.3999270  -0.4496130  -0.2905145   0.2332198   0.1748769   0.1881507
  -0.0176301   0.0004887  -0.0076125  -0.0190432  -0.0244962  -0.0235824
  -0.0233703  -0.0095002  -0.0230957   0.0565545  -0.0253872  -0.0267383
  -0.0261667  -0.0186036  -0.0433670  -0.0255426  -0.0150238   0.0840443
   0.0173063   0.0678886  -0.0118293  -0.0254786   0.0167014  -0.0118102
  -0.0186542   0.0165438  -0.0223751  -0.0263647  -0.0013595  -0.0244352
  -0.0301817  -0.0195260  -0.0225989   0.1120784  -0.0127768  -0.0425922
  -0.0252479  -0.0043050  -0.0168139  -0.0360188  -0.0210583   0.0866647
   0.0162097   0.0824185  -0.0151100  -0.0145314   0.0244479  -0.0125918
  -0.0389774  -0.0124088  -0.0347350  -0.0138526  -0.0246744  -0.0358084
  -0.0531813  -0.0340652  -0.0490084   0.1424745  -0.0024897  -0.0300125
  -0.0614190  -0.0157703  -0.0910320  -0.0752839  -0.0044433   0.1215857
  -0.0123170   0.1441994  -0.0638879  -0.0546524   0.0666071  -0.0271749
   0.0015232  -0.0062276  -0.0234501  -0.0541615  -0.0114822  -0.0326971
  -0.0588607  -0.0187887  -0.0227358   0.0850711  -0.0178349  -0.0402306
  -0.0342848  -0.0122091  -0.0236654  -0.0398863  -0.0085175   0.0830080
   0.0155564   0.0935496   0.0083789  -0.0014645   0.0241853  -0.0134049
   1.2722320   1.2158197   1.6627051   1.5453454   0.2010114  -0.2199297
  -0.1706572  -0.1417259  -0.3059161  -0.2417012  -0.3070769  -0.2663542
  -0.0070426   0.0044383  -0.0039091  -0.0058422   0.0030745   0.0219714
  -0.0087112   0.0132828   0.0104644   0.0174472   0.0184281   0.0205885
   0.0000062   0.0160674  -0.0036811   0.0157983  -0.0084965   0.0295018
  -0.0106715   0.0210852  -0.0019593  -0.0001982  -0.0008401  -0.0013003
   0.0008825  -0.0094519   0.0024589   0.0062082  -0.0029561  -0.0046042
  -0.0036575  -0.0020667   0.0001704  -0.0086300  -0.0033957  -0.0032193
  -0.0022125   0.0001845  -0.0002781  -0.0011125   0.0010014  -0.0443939
   0.0016432  -0.0485234  -0.0318595  -0.0504693  -0.0498878  -0.0576115
  -0.0007640  -0.0378466  -0.0002218  -0.0341589  -0.0036490  -0.0591150
  -0.0035832  -0.0629099  -0.0074309  -0.0018455  -0.0080900   0.0021990
  -0.0615960   0.0003090  -0.0521912   0.0005338   0.0005704  -0.0466729
   0.0013287  -0.0563388   0.0052069  -0.0067493   0.0030332  -0.0030656
  -0.0539053  -0.0021350  -0.0534379  -0.0000904  -0.0246926   0.0010082
  -0.0341070  -0.0010399  -0.0517877  -0.0500614  -0.0506100  -0.0454786
  -0.0597323   0.0018314  -0.0519311   0.0028716  -0.0119167   0.0271166
  -0.0047245   0.0283967  -0.0061737  -0.0021762   0.0005914  -0.0033416
   0.0282148   0.0071870   0.0299451  -0.0120445   0.0204110  -0.0042523
   0.0232186   0.0034532   0.0296536   0.0343024   0.0316987   0.0280848
   0.0210830  -0.0081898   0.0315409  -0.0092688  -0.0056664  -0.0031919
   0.0031818  -0.0020435   0.0037076   0.0001323   0.0022847  -0.0050223
   0.0077870   0.0031846   0.0048400   0.0073538   0.0057886  -0.0079769
   0.0067269  -0.0001004   0.0005947   0.0039853   0.0045281   0.0046718
   0.0000074   0.0018645   0.0034021   0.0004183  -0.0023465   0.0003722
  -0.0015395   0.0073467   0.0296933  -0.0061065   0.0200114   0.0063677
   0.0023118  -0.1248859   0.0007531  -0.1302186  -0.1133547  -0.1151590
  -0.0864040  -0.1124518  -0.0012195  -0.0769092   0.0004481  -0.0691429
  -0.0039675  -0.1439694  -0.0035631  -0.1247194  -0.0101074   0.0049285
  -0.0139582   0.0036826
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1570.87 TCPU     1549.41
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1580.35 TCPU     1558.81
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1582.64 TCPU     1561.08
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980336585   1455.9980041200
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1587.42 TCPU     1565.83
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  64 ETOT(AU) -4.791872474593E+04 DETOT -8.06E-04 tst  1.26E-02 PX  1.50E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1588.56 TCPU     1566.97
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1593.69 TCPU     1572.01
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2108710E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4280303E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8689 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1946408E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1256259E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4877 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1593.69 TCPU     1572.02
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1593.84 TCPU     1572.16
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1594.77 TCPU     1573.09
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1594.77 TCPU     1573.09
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8663402   5.9203993   5.8673276   5.9272717   5.9943090   5.9702174
   6.0020159   5.9748576   5.9768384   5.9765583   5.9819585   5.9794679
   5.9996693   5.9800922   6.0047081   5.9759659   6.0009806   5.9740061
   5.9939676   5.9783503   5.9908391   6.0003381   5.9967922   5.9913636
   5.9753842   5.9971815   5.9675976   6.0020586   0.9135350   0.8636413
   0.9027351   0.8862874   0.8669493   0.8570450   0.8611095   0.8656339
   0.9004001   0.8920231   0.8966934   0.8818685   0.8763964   0.8646320
   0.8835533   0.8604486   0.8938613   0.9068867   0.9009975   0.8957749
   0.8822563   0.8999057   0.8720734   0.9160003   0.9109327   0.8608002
   0.8918002   0.8654963   0.8772641   0.8914796   0.8967773   0.8916398
   0.8446138   0.8627018   0.8507227   0.8759198   0.8735167   0.8923941
   0.8840728   0.8982993   0.8527022   0.8509238   0.8415916   0.8497669
   0.8814894   0.9087871   0.8548896   0.8940730   0.8580059   0.8397052
   0.8535776   0.8360263   0.8650463   0.8695707   0.8887532   0.8827930
   0.8941299   0.8796845   0.8791722   0.8806769   0.8989518   0.8694365
   0.9055342   0.8657946   0.8898149   0.8865512   0.8936103   0.8951734
   0.8372041   0.8555986   0.8359785   0.8568852  24.8911578  24.8168739
  24.8753207  24.8878046  24.9324839  24.9368610  24.8832650  24.9240157
  24.9406460  24.7128770  24.9301556  24.9354140  24.9201925  24.9536160
  24.8910840  24.8721320  24.9453024  24.7070971  24.8813921  24.7107759
  24.8911295  24.8804031  24.8667119  24.8822942   7.1871655   7.1292744
   7.1870054   7.1119964   7.1172916   7.1068622   7.1163451   7.0967344
   7.1865147   7.1429699   7.1826840   7.1528015   7.1630359   7.1067506
   7.1618581   7.1076540   7.1694358   7.1794586   7.1632141   7.1920017
   7.1177110   7.1938307   7.1252426   7.1841162   8.6664980   8.6857333
   8.6197404   8.6088851   8.6512082   8.6442544   8.6729510   8.6670167
   8.3897153   8.4291221   8.4046898   8.3993521   8.4174932   8.4565694
   8.4556862   8.4597191   8.4533426   8.4623809   8.4240424   8.4499014
   8.4608259   8.4323082   8.4446398   8.4430706   8.4242282   8.4615695
   8.4585199   8.4634469   8.3830740   8.4043085   8.4005746   8.3875889
   8.4046046   8.4481356   8.4195488   8.4161514   8.4466281   8.4711882
   8.4489243   8.4710184   8.4743934   8.4852183   8.4404349   8.4686207
   8.4747163   8.4416198   8.4540136   8.4414113   8.4420957   8.4918950
   8.4978714   8.4839311   8.4089569   8.4155755   8.4173521   8.4113240
   8.4661801   8.5012216   8.4792216   8.4773681   8.4877080   8.5210641
   8.5012285   8.5180577   8.5271150   8.5274614   8.4899743   8.5314246
   8.5150176   8.4834316   8.4824044   8.4856636   8.4977865   8.5352146
   8.5367750   8.5268299   8.4561341   8.4628999   8.4849007   8.4707120
   8.4350046   8.4767900   8.4580127   8.4428961   8.4722208   8.4974573
   8.4705970   8.4994316   8.5009386   8.5046929   8.4648345   8.4917882
   8.4996476   8.4725830   8.4921466   8.4707354   8.4641537   8.5092186
   8.5034974   8.5019446   8.4424813   8.4545069   8.4642214   8.4477669
   8.3632414   8.3619931   8.1101517   8.1895057   9.4495323   9.4417703
   9.4657181   9.4787818   9.4341219   9.4110403   9.3943235   9.4072425
   5.4433015   5.4725264   5.4607213   5.4621229   6.2476836   6.2441110
   6.2463394   6.2475748   6.2425533   6.2416944   6.2429032   6.2445393
   6.2342229   6.2446728   6.2401622   6.2388694   6.2383281   6.2458486
   6.2429638   6.2487021   6.2429225   6.2448272   6.2381980   6.2401201
   5.4511378   5.4519258   5.4667961   5.4687745   5.4479693   5.4705081
   5.4314698   5.4439933   5.4598995   5.4505727   5.4596001   5.4367745
   5.4538896   5.4698486   5.4577981   5.4623703   5.8981353   5.8580366
   5.8958164   5.8666441   5.8519804   5.8519306   5.8529337   5.8592473
   5.8928725   5.8764439   5.8924524   5.8688569   5.8735941   5.8522397
   5.8784197   5.8513631   5.8840045   5.8966969   5.8940736   5.8852870
   5.8586489   5.8926529   5.8572229   5.8965763   5.9326769   5.8931065
   5.9192472   5.8905246   5.9066184   5.9220297   5.9137642   5.9245770
   5.8813687   5.9052668   5.8868051   5.9148594   5.9004161   5.9277791
   5.9075137   5.9306330   5.8913775   5.8945050   5.8886841   5.8894531
   5.9085948   5.9332143   5.8890822   5.9198640   6.2606431   6.2513287
   6.2515225   6.2570807   6.2450172   6.2422663   6.2510541   6.2462203
   6.2482982   6.2490181   6.2501824   6.2505443   6.2420358   6.2511686
   6.2484631   6.2504074   6.2545982   6.2511624   6.2443424   6.2537724
   6.2585031   6.2509065   6.2592330   6.2571846   5.4572270   5.4622966
   5.4745939   5.4561043   5.4635884   5.4523352   5.4513066   5.4660197
   5.4571162   5.4291104   5.4783053   5.4428967   5.4595834   5.4597900
   5.4622189   5.4469008   5.4628554   5.4418743   5.4599602   5.4315985
   5.4633293   5.4621182   5.4733506   5.4500507   5.4734649   5.4601786
   5.4365852   5.4649525   6.2578384   6.2440063   6.2515257   6.2511212
   5.9254886   5.8762703   5.9226827   5.8680151   5.8784375   5.8773350
   5.8988373   5.8942858   5.9301719   5.8891647   5.9335991   5.9012985
   5.9182402   5.8741534   5.9257638   5.8816569   5.9274852   5.9247656
   5.9209735   5.9171645
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1218833  -0.0011757  -0.1578030   0.0006017  -0.0022702  -0.0587893
  -0.0024507  -0.0688813  -0.0746179  -0.0631768  -0.0214465  -0.0529487
   0.0003977  -0.0364316  -0.0018046  -0.0257349  -0.0071078  -0.0778794
  -0.0037184  -0.0559463  -0.0085569   0.0023103  -0.0093073  -0.0006764
  -0.0444355  -0.0005364  -0.0991721  -0.0001784  -0.0004704   0.0002393
  -0.0003875   0.0003623   0.0014797   0.0009448   0.0014036   0.0012566
   0.0000504   0.0017961   0.0002518   0.0026984  -0.0003454   0.0013580
  -0.0002006   0.0018639  -0.0006499   0.0005577  -0.0003288   0.0002174
   0.0010919  -0.0001453   0.0009457  -0.0004846  -0.0001282   0.0006235
  -0.0002291   0.0011201  -0.0003119  -0.0004257  -0.0005728  -0.0004174
   0.0014300  -0.0002110   0.0014051  -0.0003787   0.0008797  -0.0000086
   0.0006573  -0.0004408   0.0004018   0.0016002   0.0012019   0.0013290
   0.0012399  -0.0003280   0.0010852  -0.0002684   0.0002595   0.0066271
   0.0004080   0.0064038   0.0060858   0.0057676   0.0044448   0.0056318
   0.0002331   0.0041272   0.0004412   0.0039411   0.0000740   0.0072381
   0.0001046   0.0065735   0.0005949  -0.0002576   0.0005222  -0.0002235
   0.0062616   0.0004058   0.0076133   0.0001489   1.4056186   3.2694581
   1.2927188   1.3009611   0.7658468   1.7395534   1.3909957   1.7243443
   1.8281834   4.2066408   0.8525905   1.8029692   1.6077619   0.8259220
   1.4974027   1.3577377   0.8437730   4.2105866   3.7360589   4.2085563
   1.3713185   1.2854090  -1.3465814   1.3399108  -0.0080243  -0.2331763
  -0.0067078  -0.2288161  -0.2005606  -0.2653450  -0.2421121  -0.2791556
  -0.0050784  -0.1640560  -0.0010113  -0.1762317  -0.0458925  -0.2385030
  -0.0539137  -0.2542462  -0.0508738  -0.0003225  -0.0539142   0.0020035
  -0.2538374  -0.0005743  -0.2064704  -0.0016435   0.1691041  -0.1738959
  -0.3998452  -0.4492342  -0.2907277   0.2327020   0.1774444   0.1882275
  -0.0176353   0.0004542  -0.0075636  -0.0190031  -0.0244392  -0.0236002
  -0.0233497  -0.0095126  -0.0231201   0.0567634  -0.0254494  -0.0266033
  -0.0261343  -0.0185724  -0.0432794  -0.0255120  -0.0150163   0.0838483
   0.0170341   0.0678742  -0.0118634  -0.0254848   0.0166737  -0.0118526
  -0.0186767   0.0164989  -0.0223650  -0.0263538  -0.0012877  -0.0243870
  -0.0301145  -0.0194954  -0.0225560   0.1118823  -0.0127379  -0.0425584
  -0.0252533  -0.0043186  -0.0168494  -0.0360334  -0.0210776   0.0866662
   0.0161328   0.0825183  -0.0151084  -0.0145536   0.0243948  -0.0125668
  -0.0390591  -0.0125844  -0.0347272  -0.0138808  -0.0247213  -0.0358150
  -0.0533442  -0.0342354  -0.0490265   0.1423952  -0.0023882  -0.0300079
  -0.0612440  -0.0157484  -0.0908712  -0.0753145  -0.0043878   0.1213526
  -0.0127812   0.1441987  -0.0637614  -0.0546382   0.0664996  -0.0271342
   0.0015330  -0.0062737  -0.0234204  -0.0541164  -0.0114942  -0.0326680
  -0.0589229  -0.0187687  -0.0226751   0.0850673  -0.0178782  -0.0402058
  -0.0343092  -0.0122580  -0.0234462  -0.0398420  -0.0084771   0.0831059
   0.0153989   0.0935362   0.0083209  -0.0014502   0.0241180  -0.0134472
   1.2728324   1.2165165   1.6626012   1.5456171   0.2007374  -0.2199964
  -0.1707380  -0.1411577  -0.3062360  -0.2416448  -0.3070031  -0.2667041
  -0.0070371   0.0044747  -0.0039145  -0.0058324   0.0030752   0.0219869
  -0.0086984   0.0133561   0.0104610   0.0174701   0.0183346   0.0205900
  -0.0000381   0.0160020  -0.0036979   0.0156971  -0.0084871   0.0295186
  -0.0106445   0.0211226  -0.0018647  -0.0002421  -0.0008507  -0.0013006
   0.0008632  -0.0094384   0.0024594   0.0062471  -0.0029367  -0.0046108
  -0.0036492  -0.0020605   0.0001828  -0.0086222  -0.0033858  -0.0032198
  -0.0022432   0.0001859  -0.0002639  -0.0011231   0.0009647  -0.0444032
   0.0016030  -0.0485679  -0.0318109  -0.0504793  -0.0496925  -0.0576098
  -0.0007300  -0.0373305  -0.0002459  -0.0337654  -0.0038008  -0.0591267
  -0.0036993  -0.0629295  -0.0078526  -0.0018128  -0.0083834   0.0021890
  -0.0616260   0.0003501  -0.0522597   0.0005838   0.0006192  -0.0467695
   0.0013911  -0.0564111   0.0051448  -0.0070024   0.0030187  -0.0033170
  -0.0539309  -0.0022141  -0.0534132  -0.0001045  -0.0243611   0.0009965
  -0.0336105  -0.0009971  -0.0518504  -0.0497764  -0.0506037  -0.0451999
  -0.0597516   0.0018074  -0.0519903   0.0028494  -0.0119767   0.0272178
  -0.0047854   0.0284370  -0.0061425  -0.0021116   0.0005996  -0.0032727
   0.0282617   0.0071628   0.0299481  -0.0120680   0.0202739  -0.0042641
   0.0230605   0.0034046   0.0296907   0.0341774   0.0316686   0.0280028
   0.0211675  -0.0081819   0.0315885  -0.0092579  -0.0056631  -0.0031841
   0.0031666  -0.0020502   0.0037128   0.0001345   0.0022839  -0.0050208
   0.0078005   0.0031937   0.0048592   0.0073934   0.0057905  -0.0079844
   0.0067267  -0.0001165   0.0005800   0.0040237   0.0045325   0.0046760
   0.0000347   0.0018788   0.0034079   0.0004130  -0.0023508   0.0003681
  -0.0015451   0.0073538   0.0297539  -0.0062065   0.0200829   0.0063113
   0.0022764  -0.1249710   0.0006944  -0.1302121  -0.1125802  -0.1152690
  -0.0858823  -0.1124380  -0.0011617  -0.0758599   0.0004288  -0.0681176
  -0.0041256  -0.1437880  -0.0036723  -0.1245861  -0.0106746   0.0048533
  -0.0145799   0.0036585
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1594.83 TCPU     1573.13
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1604.33 TCPU     1582.54
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1606.61 TCPU     1584.81
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980336199   1455.9980041380
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1611.39 TCPU     1589.56
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  65 ETOT(AU) -4.791872554403E+04 DETOT -7.98E-04 tst  1.39E-02 PX  1.52E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1612.53 TCPU     1590.70
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1617.67 TCPU     1595.75
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2109476E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4221464E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8508 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1948540E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1272907E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4864 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1617.68 TCPU     1595.76
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1617.83 TCPU     1595.90
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1618.76 TCPU     1596.83
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1618.76 TCPU     1596.83
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8663988   5.9204160   5.8673668   5.9272715   5.9942926   5.9702460
   6.0019742   5.9748891   5.9769823   5.9765409   5.9820282   5.9794481
   5.9996218   5.9804162   6.0046330   5.9762815   6.0008257   5.9740140
   5.9938891   5.9783395   5.9906338   6.0003822   5.9964762   5.9914101
   5.9753875   5.9971890   5.9676301   6.0020399   0.9134385   0.8637032
   0.9027290   0.8862198   0.8670532   0.8570512   0.8612216   0.8656321
   0.9003918   0.8922577   0.8966421   0.8821578   0.8762689   0.8646112
   0.8834092   0.8604415   0.8936100   0.9068837   0.9006999   0.8958248
   0.8822334   0.8999714   0.8721198   0.9159544   0.9108600   0.8607678
   0.8918661   0.8655679   0.8773423   0.8911915   0.8967796   0.8913611
   0.8445919   0.8626014   0.8507214   0.8757289   0.8738413   0.8923853
   0.8843468   0.8982308   0.8526842   0.8510417   0.8416301   0.8498800
   0.8814050   0.9086728   0.8549572   0.8940939   0.8579881   0.8397228
   0.8535853   0.8360604   0.8651935   0.8695946   0.8887957   0.8827477
   0.8941576   0.8800049   0.8791992   0.8809824   0.8988757   0.8694820
   0.9054038   0.8657959   0.8895687   0.8865389   0.8933394   0.8951479
   0.8372019   0.8555926   0.8359824   0.8568682  24.8911203  24.8168803
  24.8752597  24.8877441  24.9324392  24.9367505  24.8831890  24.9240611
  24.9405953  24.7128488  24.9301734  24.9354964  24.9201312  24.9534738
  24.8912347  24.8721238  24.9451933  24.7071862  24.8813258  24.7107621
  24.8909866  24.8803753  24.8667741  24.8822210   7.1870939   7.1292608
   7.1869004   7.1120892   7.1175010   7.1068554   7.1166050   7.0967659
   7.1864238   7.1437842   7.1826390   7.1535461   7.1625541   7.1066752
   7.1613622   7.1075953   7.1685794   7.1795001   7.1624120   7.1920039
   7.1177832   7.1937791   7.1252423   7.1841440   8.6665159   8.6851923
   8.6197365   8.6090732   8.6511251   8.6442933   8.6732640   8.6670384
   8.3897186   8.4290762   8.4046737   8.3994091   8.4175602   8.4565813
   8.4556194   8.4596493   8.4533596   8.4624673   8.4240274   8.4500686
   8.4608869   8.4323902   8.4447508   8.4430965   8.4242120   8.4616726
   8.4583346   8.4634349   8.3831937   8.4042702   8.4005588   8.3876066
   8.4046556   8.4481188   8.4195239   8.4161868   8.4466326   8.4711500
   8.4489546   8.4709752   8.4744605   8.4852778   8.4404290   8.4687278
   8.4747689   8.4416394   8.4540685   8.4414521   8.4421291   8.4918830
   8.4977902   8.4839312   8.4090645   8.4155799   8.4173240   8.4113055
   8.4661969   8.5011547   8.4792061   8.4773871   8.4876894   8.5210669
   8.5010609   8.5180393   8.5270963   8.5274721   8.4900082   8.5313912
   8.5151326   8.4835789   8.4826015   8.4856844   8.4978514   8.5353527
   8.5366691   8.5268330   8.4563361   8.4629465   8.4848409   8.4707548
   8.4350973   8.4767774   8.4579927   8.4429794   8.4722230   8.4975119
   8.4706683   8.4995053   8.5009714   8.5047257   8.4648309   8.4918693
   8.4995812   8.4725940   8.4922585   8.4707726   8.4641688   8.5092005
   8.5034999   8.5019194   8.4425494   8.4545164   8.4641547   8.4477514
   8.3626760   8.3616436   8.1102592   8.1892765   9.4495300   9.4420600
   9.4656396   9.4787369   9.4337649   9.4110830   9.3944452   9.4074466
   5.4433174   5.4725118   5.4607521   5.4620858   6.2477203   6.2441533
   6.2463710   6.2476093   6.2425948   6.2417055   6.2429254   6.2445570
   6.2342414   6.2446253   6.2401716   6.2388415   6.2383524   6.2458399
   6.2429709   6.2486851   6.2429899   6.2447688   6.2382378   6.2401301
   5.4511646   5.4518912   5.4667673   5.4687580   5.4481779   5.4705068
   5.4316702   5.4439459   5.4598783   5.4505832   5.4595228   5.4368581
   5.4538840   5.4697924   5.4578194   5.4623553   5.8980235   5.8580670
   5.8957597   5.8666092   5.8521084   5.8518973   5.8530580   5.8591548
   5.8928093   5.8767842   5.8923388   5.8692391   5.8735131   5.8522661
   5.8783190   5.8513660   5.8836948   5.8967625   5.8937323   5.8853866
   5.8587014   5.8927091   5.8572828   5.8965716   5.9326286   5.8930857
   5.9193322   5.8906511   5.9067636   5.9217739   5.9138230   5.9243199
   5.8814142   5.9052179   5.8868151   5.9147753   5.9007607   5.9277258
   5.9078303   5.9305191   5.8913336   5.8946155   5.8886468   5.8896261
   5.9084927   5.9331001   5.8891441   5.9198590   6.2606035   6.2513357
   6.2515034   6.2570344   6.2450514   6.2423023   6.2510250   6.2462292
   6.2482911   6.2490371   6.2501916   6.2505364   6.2420448   6.2511769
   6.2483974   6.2504055   6.2546117   6.2511500   6.2443819   6.2537699
   6.2585032   6.2509605   6.2592586   6.2572007   5.4571672   5.4622860
   5.4745795   5.4561102   5.4636377   5.4523189   5.4513302   5.4659478
   5.4571470   5.4292652   5.4782448   5.4431221   5.4595868   5.4598119
   5.4621895   5.4468909   5.4627201   5.4418827   5.4597363   5.4316278
   5.4632943   5.4620745   5.4733797   5.4501312   5.4734891   5.4600220
   5.4365670   5.4647408   6.2577523   6.2440076   6.2515031   6.2511006
   5.9253895   5.8762416   5.9226402   5.8680949   5.8787760   5.8773494
   5.8989003   5.8940969   5.9301566   5.8898453   5.9335487   5.9019372
   5.9181649   5.8743008   5.9255460   5.8816203   5.9269222   5.9247888
   5.9203844   5.9171972
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1219879  -0.0011057  -0.1580398   0.0006869  -0.0022942  -0.0588217
  -0.0024892  -0.0687213  -0.0739672  -0.0631644  -0.0212629  -0.0529741
   0.0003233  -0.0355955  -0.0018331  -0.0250385  -0.0073607  -0.0776813
  -0.0039082  -0.0558657  -0.0089318   0.0022562  -0.0099243  -0.0006859
  -0.0444666  -0.0005889  -0.0991448  -0.0002445  -0.0004686   0.0002439
  -0.0003886   0.0003680   0.0015004   0.0009462   0.0014017   0.0012562
   0.0000453   0.0018064   0.0002549   0.0026988  -0.0003499   0.0013566
  -0.0002000   0.0018637  -0.0006510   0.0005563  -0.0003515   0.0002176
   0.0010970  -0.0001443   0.0009498  -0.0004883  -0.0001311   0.0006324
  -0.0002334   0.0011262  -0.0003100  -0.0004401  -0.0005722  -0.0004287
   0.0014301  -0.0002182   0.0014019  -0.0003911   0.0008960  -0.0000115
   0.0006621  -0.0004466   0.0004060   0.0015915   0.0012029   0.0013207
   0.0012428  -0.0003296   0.0010890  -0.0002696   0.0002618   0.0066329
   0.0004103   0.0064058   0.0060510   0.0057742   0.0044186   0.0056299
   0.0002293   0.0040837   0.0004409   0.0038936   0.0000804   0.0072307
   0.0001087   0.0065664   0.0006206  -0.0002546   0.0005490  -0.0002225
   0.0062674   0.0004010   0.0076289   0.0001420   1.4056058   3.2697028
   1.2918835   1.3015101   0.7648999   1.7395128   1.3912298   1.7244020
   1.8281121   4.2067181   0.8516249   1.8031759   1.6078590   0.8262505
   1.4985926   1.3575889   0.8436589   4.2104992   3.7354326   4.2085664
   1.3716518   1.2854123  -1.3460426   1.3398421  -0.0083182  -0.2329653
  -0.0069862  -0.2286990  -0.2001836  -0.2653148  -0.2413273  -0.2790372
  -0.0052015  -0.1612972  -0.0012441  -0.1734013  -0.0475830  -0.2388574
  -0.0557366  -0.2545010  -0.0538263  -0.0003474  -0.0566977   0.0019593
  -0.2535720  -0.0006335  -0.2063395  -0.0016785   0.1692766  -0.1763972
  -0.3997620  -0.4488296  -0.2909381   0.2321934   0.1799623   0.1882976
  -0.0176400   0.0004257  -0.0075158  -0.0189631  -0.0243780  -0.0236175
  -0.0233309  -0.0095258  -0.0231447   0.0569747  -0.0255128  -0.0264660
  -0.0261018  -0.0185417  -0.0431880  -0.0254829  -0.0150083   0.0836536
   0.0167601   0.0678601  -0.0118976  -0.0254908   0.0166478  -0.0118940
  -0.0186984   0.0164572  -0.0223559  -0.0263411  -0.0012168  -0.0243374
  -0.0300480  -0.0194605  -0.0225145   0.1116829  -0.0127009  -0.0425135
  -0.0252591  -0.0043318  -0.0168861  -0.0360461  -0.0210976   0.0866658
   0.0160561   0.0826204  -0.0151075  -0.0145758   0.0243433  -0.0125417
  -0.0391436  -0.0127625  -0.0347204  -0.0139083  -0.0247674  -0.0358221
  -0.0535172  -0.0344016  -0.0490470   0.1423148  -0.0022892  -0.0300009
  -0.0610616  -0.0157228  -0.0906970  -0.0753453  -0.0043331   0.1211134
  -0.0132429   0.1441947  -0.0636305  -0.0546213   0.0663926  -0.0270936
   0.0015439  -0.0063183  -0.0233916  -0.0540580  -0.0115061  -0.0326393
  -0.0589741  -0.0187455  -0.0226123   0.0850638  -0.0179238  -0.0401707
  -0.0343355  -0.0123087  -0.0232294  -0.0397977  -0.0084362   0.0832075
   0.0152383   0.0935218   0.0082627  -0.0014365   0.0240514  -0.0134908
   1.2734426   1.2172105   1.6624893   1.5458951   0.2004718  -0.2200052
  -0.1708201  -0.1406048  -0.3065723  -0.2415853  -0.3069231  -0.2670257
  -0.0070306   0.0045113  -0.0039199  -0.0058224   0.0030759   0.0220000
  -0.0086861   0.0134273   0.0104537   0.0174934   0.0182356   0.0205906
  -0.0000809   0.0159260  -0.0037137   0.0155870  -0.0084741   0.0295331
  -0.0106136   0.0211556  -0.0017644  -0.0002834  -0.0008548  -0.0013006
   0.0008449  -0.0094247   0.0024607   0.0062832  -0.0029157  -0.0046177
  -0.0036416  -0.0020545   0.0001953  -0.0086139  -0.0033754  -0.0032201
  -0.0022734   0.0001875  -0.0002493  -0.0011338   0.0009274  -0.0444111
   0.0015625  -0.0486097  -0.0317599  -0.0504906  -0.0494917  -0.0576060
  -0.0006986  -0.0368076  -0.0002716  -0.0333653  -0.0039553  -0.0591364
  -0.0038202  -0.0629446  -0.0082803  -0.0017797  -0.0086825   0.0021786
  -0.0616519   0.0003889  -0.0523274   0.0006313   0.0006659  -0.0468653
   0.0014505  -0.0564791   0.0050829  -0.0072621   0.0030041  -0.0035765
  -0.0539540  -0.0022976  -0.0533857  -0.0001227  -0.0240267   0.0009840
  -0.0331075  -0.0009567  -0.0519129  -0.0494872  -0.0505971  -0.0449172
  -0.0597667   0.0017833  -0.0520477   0.0028263  -0.0120328   0.0273175
  -0.0048434   0.0284742  -0.0061111  -0.0020402   0.0006081  -0.0031952
   0.0283045   0.0071424   0.0299476  -0.0120851   0.0201253  -0.0042747
   0.0228931   0.0033578   0.0297277   0.0340476   0.0316378   0.0279151
   0.0212490  -0.0081745   0.0316328  -0.0092469  -0.0056597  -0.0031761
   0.0031517  -0.0020569   0.0037184   0.0001369   0.0022845  -0.0050194
   0.0078139   0.0032035   0.0048781   0.0074330   0.0057916  -0.0079917
   0.0067251  -0.0001319   0.0005644   0.0040602   0.0045364   0.0046801
   0.0000609   0.0018931   0.0034133   0.0004076  -0.0023544   0.0003636
  -0.0015508   0.0073597   0.0298096  -0.0063034   0.0201528   0.0062570
   0.0022399  -0.1250526   0.0006347  -0.1302003  -0.1117963  -0.1153748
  -0.0853589  -0.1124261  -0.0011073  -0.0747897   0.0004071  -0.0670831
  -0.0042911  -0.1436037  -0.0037895  -0.1244521  -0.0112565   0.0047777
  -0.0152199   0.0036342
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1618.82 TCPU     1596.88
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1628.32 TCPU     1606.28
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1630.60 TCPU     1608.56
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980335832   1455.9980041569
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1635.38 TCPU     1613.30
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  66 ETOT(AU) -4.791872633352E+04 DETOT -7.89E-04 tst  1.24E-02 PX  1.54E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1636.52 TCPU     1614.44
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1641.65 TCPU     1619.49
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2110261E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4167728E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8341 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1950643E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1289557E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4852 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1641.66 TCPU     1619.50
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1641.81 TCPU     1619.64
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1642.74 TCPU     1620.57
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1642.74 TCPU     1620.57
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8664571   5.9204325   5.8674075   5.9272711   5.9942758   5.9702750
   6.0019313   5.9749208   5.9771265   5.9765242   5.9820983   5.9794277
   5.9995737   5.9807358   6.0045573   5.9765938   6.0006706   5.9740223
   5.9938103   5.9783288   5.9904282   6.0004266   5.9961592   5.9914564
   5.9753901   5.9971962   5.9676635   6.0020207   0.9133410   0.8637655
   0.9027224   0.8861520   0.8671572   0.8570579   0.8613340   0.8656288
   0.9003826   0.8924923   0.8965897   0.8824465   0.8761422   0.8645904
   0.8832643   0.8604345   0.8933576   0.9068807   0.9004000   0.8958749
   0.8822107   0.9000384   0.8721676   0.9159082   0.9107872   0.8607358
   0.8919332   0.8656402   0.8774211   0.8909005   0.8967821   0.8910791
   0.8445704   0.8625009   0.8507196   0.8755362   0.8741654   0.8923761
   0.8846212   0.8981609   0.8526652   0.8511591   0.8416692   0.8499940
   0.8813199   0.9085573   0.8550256   0.8941144   0.8579696   0.8397404
   0.8535924   0.8360938   0.8653417   0.8696194   0.8888381   0.8827021
   0.8941851   0.8803266   0.8792252   0.8812879   0.8988000   0.8695281
   0.9052724   0.8657966   0.8893191   0.8865268   0.8930646   0.8951226
   0.8371982   0.8555865   0.8359869   0.8568512  24.8910827  24.8168870
  24.8752000  24.8876795  24.9323964  24.9366415  24.8831136  24.9241083
  24.9405459  24.7128206  24.9301930  24.9355789  24.9200714  24.9533314
  24.8913848  24.8721162  24.9450847  24.7072753  24.8812623  24.7107482
  24.8908441  24.8803477  24.8668364  24.8821486   7.1870204   7.1292473
   7.1867944   7.1121818   7.1177116   7.1068471   7.1168655   7.0967975
   7.1863307   7.1445810   7.1825916   7.1542738   7.1620738   7.1066007
   7.1608685   7.1075373   7.1677407   7.1795410   7.1616290   7.1920064
   7.1178554   7.1937272   7.1252414   7.1841714   8.6665333   8.6846528
   8.6197333   8.6092660   8.6510425   8.6443300   8.6735693   8.6670591
   8.3897214   8.4290325   8.4046571   8.3994650   8.4176282   8.4565933
   8.4555521   8.4595815   8.4533763   8.4625511   8.4240116   8.4502350
   8.4609480   8.4324721   8.4448633   8.4431220   8.4241979   8.4617759
   8.4581507   8.4634230   8.3833115   8.4042321   8.4005429   8.3876242
   8.4047065   8.4481038   8.4194987   8.4162211   8.4466370   8.4711125
   8.4489844   8.4709359   8.4745276   8.4853378   8.4404228   8.4688406
   8.4748197   8.4416581   8.4541211   8.4414931   8.4421628   8.4918714
   8.4977092   8.4839308   8.4091713   8.4155837   8.4172953   8.4112867
   8.4662124   8.5010881   8.4791904   8.4774057   8.4876716   8.5210692
   8.5008908   8.5180234   8.5270770   8.5274834   8.4900419   8.5313602
   8.5152493   8.4837283   8.4828012   8.4857048   8.4979165   8.5354902
   8.5365661   8.5268367   8.4565375   8.4629933   8.4847815   8.4707972
   8.4351898   8.4767659   8.4579726   8.4430653   8.4722255   8.4975662
   8.4707412   8.4995819   8.5010043   8.5047580   8.4648267   8.4919545
   8.4995144   8.4726041   8.4923715   8.4708101   8.4641848   8.5091814
   8.5035017   8.5018946   8.4426158   8.4545259   8.4640878   8.4477350
   8.3621116   8.3612990   8.1103714   8.1890440   9.4495230   9.4423696
   9.4655613   9.4786893   9.4334031   9.4111258   9.3945680   9.4076543
   5.4433336   5.4724980   5.4607832   5.4620486   6.2477573   6.2441953
   6.2464030   6.2476427   6.2426356   6.2417168   6.2429478   6.2445739
   6.2342605   6.2445766   6.2401814   6.2388105   6.2383768   6.2458304
   6.2429774   6.2486682   6.2430588   6.2447092   6.2382797   6.2401401
   5.4511923   5.4518564   5.4667384   5.4687446   5.4483886   5.4705055
   5.4318712   5.4438983   5.4598571   5.4505937   5.4594461   5.4369423
   5.4538795   5.4697354   5.4578415   5.4623400   5.8979109   5.8580977
   5.8957019   5.8665756   5.8522368   5.8518644   5.8531821   5.8590618
   5.8927452   5.8771217   5.8922242   5.8696187   5.8734337   5.8522929
   5.8782173   5.8513689   5.8833854   5.8968285   5.8933912   5.8854864
   5.8587546   5.8927652   5.8573438   5.8965670   5.9325807   5.8930659
   5.9194175   5.8907782   5.9069085   5.9215182   5.9138821   5.9240624
   5.8814602   5.9051690   5.8868240   5.9146911   5.9011024   5.9276718
   5.9081438   5.9304046   5.8912898   5.8947247   5.8886103   5.8897999
   5.9083916   5.9329852   5.8892071   5.9198531   6.2605637   6.2513425
   6.2514840   6.2569864   6.2450854   6.2423401   6.2509959   6.2462382
   6.2482837   6.2490562   6.2502008   6.2505260   6.2420526   6.2511859
   6.2483308   6.2504037   6.2546254   6.2511377   6.2444218   6.2537672
   6.2585033   6.2510149   6.2592847   6.2572169   5.4571072   5.4622763
   5.4745646   5.4561179   5.4636876   5.4523029   5.4513537   5.4658770
   5.4571783   5.4294200   5.4781841   5.4433496   5.4595914   5.4598341
   5.4621602   5.4468811   5.4625840   5.4418924   5.4595106   5.4316573
   5.4632595   5.4620315   5.4734090   5.4502136   5.4735136   5.4598631
   5.4365488   5.4645284   6.2576664   6.2440082   6.2514807   6.2510798
   5.9252887   5.8762136   5.9225956   5.8681750   5.8791149   5.8773650
   5.8989632   5.8939078   5.9301404   5.8905195   5.9334962   5.9025685
   5.9180913   5.8744491   5.9253283   5.8815829   5.9263591   5.9248123
   5.9197958   5.9172307
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1220924  -0.0010393  -0.1582664   0.0007677  -0.0023187  -0.0588565
  -0.0025293  -0.0685620  -0.0733168  -0.0631476  -0.0210867  -0.0530035
   0.0002498  -0.0347639  -0.0018624  -0.0243558  -0.0076131  -0.0774847
  -0.0040962  -0.0557917  -0.0093057   0.0022031  -0.0105422  -0.0006948
  -0.0445056  -0.0006396  -0.0991111  -0.0003082  -0.0004668   0.0002485
  -0.0003898   0.0003735   0.0015208   0.0009476   0.0013995   0.0012559
   0.0000404   0.0018150   0.0002581   0.0026971  -0.0003537   0.0013552
  -0.0001987   0.0018632  -0.0006496   0.0005547  -0.0003722   0.0002178
   0.0011019  -0.0001430   0.0009538  -0.0004918  -0.0001339   0.0006412
  -0.0002374   0.0011321  -0.0003081  -0.0004533  -0.0005716  -0.0004386
   0.0014301  -0.0002250   0.0013986  -0.0004031   0.0009109  -0.0000144
   0.0006655  -0.0004523   0.0004103   0.0015827   0.0012037   0.0013121
   0.0012455  -0.0003313   0.0010926  -0.0002708   0.0002641   0.0066384
   0.0004127   0.0064075   0.0060154   0.0057806   0.0043922   0.0056282
   0.0002257   0.0040383   0.0004408   0.0038451   0.0000873   0.0072230
   0.0001132   0.0065592   0.0006473  -0.0002515   0.0005771  -0.0002215
   0.0062731   0.0003965   0.0076440   0.0001353   1.4055878   3.2699637
   1.2910690   1.3020290   0.7639503   1.7394717   1.3914553   1.7244756
   1.8280418   4.2067957   0.8506769   1.8034068   1.6079537   0.8265688
   1.4998274   1.3574466   0.8435436   4.2104124   3.7348067   4.2085774
   1.3719527   1.2854162  -1.3455128   1.3397707  -0.0086196  -0.2327552
  -0.0072711  -0.2285849  -0.1998020  -0.2652908  -0.2405327  -0.2789175
  -0.0053338  -0.1585589  -0.0014835  -0.1705807  -0.0492829  -0.2392101
  -0.0575680  -0.2547494  -0.0567965  -0.0003719  -0.0594966   0.0019150
  -0.2533036  -0.0006935  -0.2062173  -0.0017148   0.1694502  -0.1789088
  -0.3996774  -0.4484016  -0.2911457   0.2316941   0.1824308   0.1883612
  -0.0176443   0.0004030  -0.0074691  -0.0189232  -0.0243129  -0.0236341
  -0.0233137  -0.0095399  -0.0231696   0.0571881  -0.0255774  -0.0263271
  -0.0260691  -0.0185115  -0.0430933  -0.0254554  -0.0149997   0.0834604
   0.0164849   0.0678464  -0.0119317  -0.0254965   0.0166238  -0.0119343
  -0.0187194   0.0164186  -0.0223478  -0.0263267  -0.0011467  -0.0242863
  -0.0299823  -0.0194215  -0.0224743   0.1114804  -0.0126659  -0.0424579
  -0.0252655  -0.0043444  -0.0169241  -0.0360569  -0.0211184   0.0866638
   0.0159798   0.0827245  -0.0151073  -0.0145982   0.0242936  -0.0125166
  -0.0392308  -0.0129428  -0.0347146  -0.0139350  -0.0248125  -0.0358296
  -0.0537001  -0.0345637  -0.0490697   0.1422335  -0.0021925  -0.0299916
  -0.0608722  -0.0156937  -0.0905103  -0.0753762  -0.0042791   0.1208686
  -0.0137013   0.1441876  -0.0634957  -0.0546018   0.0662861  -0.0270531
   0.0015561  -0.0063614  -0.0233637  -0.0539871  -0.0115180  -0.0326111
  -0.0590147  -0.0187194  -0.0225476   0.0850607  -0.0179715  -0.0401256
  -0.0343637  -0.0123612  -0.0230152  -0.0397534  -0.0083948   0.0833127
   0.0150748   0.0935063   0.0082045  -0.0014234   0.0239856  -0.0135355
   1.2740622   1.2179016   1.6623701   1.5461789   0.2002146  -0.2199587
  -0.1709035  -0.1400667  -0.3069243  -0.2415229  -0.3068371  -0.2673201
  -0.0070229   0.0045480  -0.0039252  -0.0058122   0.0030767   0.0220109
  -0.0086743   0.0134965   0.0104427   0.0175169   0.0181315   0.0205904
  -0.0001221   0.0158397  -0.0037285   0.0154683  -0.0084578   0.0295455
  -0.0105790   0.0211845  -0.0016586  -0.0003223  -0.0008523  -0.0013002
   0.0008274  -0.0094108   0.0024628   0.0063166  -0.0028931  -0.0046247
  -0.0036346  -0.0020487   0.0002079  -0.0086050  -0.0033647  -0.0032201
  -0.0023032   0.0001893  -0.0002343  -0.0011443   0.0008894  -0.0444178
   0.0015215  -0.0486488  -0.0317065  -0.0505030  -0.0492857  -0.0576004
  -0.0006697  -0.0362791  -0.0002987  -0.0329597  -0.0041123  -0.0591442
  -0.0039456  -0.0629556  -0.0087127  -0.0017464  -0.0089863   0.0021680
  -0.0616740   0.0004254  -0.0523943   0.0006764   0.0007104  -0.0469606
   0.0015070  -0.0565429   0.0050211  -0.0075277   0.0029895  -0.0038434
  -0.0539748  -0.0023853  -0.0533555  -0.0001450  -0.0236900   0.0009705
  -0.0325994  -0.0009185  -0.0519753  -0.0491942  -0.0505903  -0.0446306
  -0.0597777   0.0017591  -0.0521033   0.0028024  -0.0120851   0.0274159
  -0.0048986   0.0285082  -0.0060793  -0.0019619   0.0006169  -0.0031092
   0.0283437   0.0071255   0.0299437  -0.0120958   0.0199657  -0.0042841
   0.0227167   0.0033128   0.0297647   0.0339133   0.0316061   0.0278221
   0.0213275  -0.0081674   0.0316739  -0.0092356  -0.0056561  -0.0031680
   0.0031373  -0.0020638   0.0037246   0.0001393   0.0022864  -0.0050179
   0.0078271   0.0032140   0.0048968   0.0074724   0.0057919  -0.0079985
   0.0067221  -0.0001466   0.0005479   0.0040947   0.0045399   0.0046842
   0.0000860   0.0019071   0.0034185   0.0004022  -0.0023575   0.0003587
  -0.0015565   0.0073644   0.0298608  -0.0063973   0.0202211   0.0062048
   0.0022023  -0.1251306   0.0005739  -0.1301835  -0.1110038  -0.1154765
  -0.0848342  -0.1124162  -0.0010565  -0.0737014   0.0003830  -0.0660416
  -0.0044636  -0.1434166  -0.0039144  -0.1243176  -0.0118516   0.0047020
  -0.0158766   0.0036097
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1642.81 TCPU     1620.62
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1652.29 TCPU     1630.02
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1654.58 TCPU     1632.29
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980335483   1455.9980041766
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1659.36 TCPU     1637.04
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  67 ETOT(AU) -4.791872711328E+04 DETOT -7.80E-04 tst  9.39E-03 PX  1.54E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1660.50 TCPU     1638.17
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1665.63 TCPU     1643.22
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2111066E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4123064E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8197 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1952718E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1306167E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4841 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1665.63 TCPU     1643.22
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1665.78 TCPU     1643.37
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1666.72 TCPU     1644.30
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1666.72 TCPU     1644.30
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8665149   5.9204488   5.8674496   5.9272704   5.9942586   5.9703044
   6.0018874   5.9749526   5.9772711   5.9765084   5.9821686   5.9794068
   5.9995251   5.9810504   6.0044812   5.9769024   6.0005154   5.9740308
   5.9937311   5.9783182   5.9902229   6.0004711   5.9958418   5.9915024
   5.9753920   5.9972031   5.9676978   6.0020009   0.9132427   0.8638280
   0.9027152   0.8860842   0.8672614   0.8570650   0.8614464   0.8656242
   0.9003725   0.8927264   0.8965362   0.8827338   0.8760166   0.8645695
   0.8831187   0.8604274   0.8931051   0.9068777   0.9000990   0.8959252
   0.8821884   0.9001065   0.8722164   0.9158619   0.9107146   0.8607044
   0.8920015   0.8657132   0.8775003   0.8906078   0.8967845   0.8907948
   0.8445492   0.8624004   0.8507173   0.8753420   0.8744884   0.8923663
   0.8848954   0.8980897   0.8526454   0.8512759   0.8417087   0.8501089
   0.8812344   0.9084409   0.8550948   0.8941343   0.8579502   0.8397580
   0.8535989   0.8361264   0.8654906   0.8696452   0.8888804   0.8826561
   0.8942122   0.8806487   0.8792500   0.8815926   0.8987246   0.8695747
   0.9051403   0.8657969   0.8890669   0.8865150   0.8927868   0.8950977
   0.8371931   0.8555803   0.8359923   0.8568341  24.8910450  24.8168941
  24.8751414  24.8876111  24.9323556  24.9365339  24.8830389  24.9241569
  24.9404980  24.7127926  24.9302145  24.9356610  24.9200131  24.9531890
  24.8915344  24.8721091  24.9449765  24.7073642  24.8812012  24.7107343
  24.8907022  24.8803205  24.8668987  24.8820769   7.1869452   7.1292342
   7.1866876   7.1122743   7.1179234   7.1068373   7.1171266   7.0968292
   7.1862355   7.1453596   7.1825417   7.1549836   7.1615953   7.1065271
   7.1603772   7.1074799   7.1669219   7.1795812   7.1608669   7.1920091
   7.1179276   7.1936753   7.1252402   7.1841984   8.6665501   8.6841147
   8.6197309   8.6094626   8.6509604   8.6443645   8.6738666   8.6670789
   8.3897239   8.4289908   8.4046401   8.3995199   8.4176973   8.4566054
   8.4554846   8.4595156   8.4533926   8.4626320   8.4239950   8.4504000
   8.4610090   8.4325536   8.4449772   8.4431473   8.4241860   8.4618793
   8.4579687   8.4634112   8.3834274   8.4041943   8.4005268   8.3876416
   8.4047572   8.4480904   8.4194733   8.4162544   8.4466411   8.4710759
   8.4490137   8.4709005   8.4745944   8.4853983   8.4404164   8.4689584
   8.4748685   8.4416759   8.4541714   8.4415345   8.4421968   8.4918602
   8.4976284   8.4839297   8.4092771   8.4155871   8.4172660   8.4112676
   8.4662264   8.5010218   8.4791748   8.4774238   8.4876546   8.5210712
   8.5007183   8.5180097   8.5270571   8.5274954   8.4900752   8.5313313
   8.5153673   8.4838794   8.4830033   8.4857245   8.4979815   8.5356270
   8.5364659   8.5268409   8.4567383   8.4630403   8.4847226   8.4708392
   8.4352819   8.4767555   8.4579524   8.4431535   8.4722285   8.4976201
   8.4708157   8.4996612   8.5010374   8.5047898   8.4648221   8.4920435
   8.4994472   8.4726132   8.4924854   8.4708479   8.4642015   8.5091613
   8.5035028   8.5018702   8.4426803   8.4545352   8.4640205   8.4477176
   8.3615485   8.3609590   8.1104880   8.1888087   9.4495119   9.4426966
   9.4654833   9.4786392   9.4330370   9.4111687   9.3946915   9.4078650
   5.4433501   5.4724850   5.4608145   5.4620114   6.2477946   6.2442370
   6.2464353   6.2476750   6.2426755   6.2417283   6.2429704   6.2445901
   6.2342802   6.2445269   6.2401917   6.2387763   6.2384012   6.2458204
   6.2429832   6.2486515   6.2431287   6.2446484   6.2383234   6.2401500
   5.4512207   5.4518217   5.4667093   5.4687341   5.4486007   5.4705042
   5.4320724   5.4438503   5.4598358   5.4506042   5.4593698   5.4370272
   5.4538760   5.4696777   5.4578642   5.4623246   5.8977977   5.8581285
   5.8956430   5.8665433   5.8523656   5.8518319   5.8533059   5.8589683
   5.8926804   5.8774559   5.8921087   5.8699951   5.8733557   5.8523197
   5.8781149   5.8513715   5.8830771   5.8968946   5.8930512   5.8855862
   5.8588084   5.8928209   5.8574055   5.8965624   5.9325333   5.8930472
   5.9195028   5.8909054   5.9070528   5.9212636   5.9139414   5.9238052
   5.8815066   5.9051198   5.8868320   5.9146067   5.9014405   5.9276172
   5.9084534   5.9302897   5.8912459   5.8948325   5.8885744   5.8899743
   5.9082918   5.9328699   5.8892713   5.9198463   6.2605237   6.2513493
   6.2514644   6.2569369   6.2451192   6.2423795   6.2509667   6.2462474
   6.2482761   6.2490754   6.2502099   6.2505132   6.2420591   6.2511954
   6.2482634   6.2504022   6.2546394   6.2511253   6.2444621   6.2537643
   6.2585033   6.2510697   6.2593113   6.2572331   5.4570470   5.4622676
   5.4745491   5.4561273   5.4637380   5.4522874   5.4513772   5.4658072
   5.4572100   5.4295746   5.4781233   5.4435786   5.4595971   5.4598567
   5.4621311   5.4468714   5.4624476   5.4419034   5.4592836   5.4316872
   5.4632251   5.4619893   5.4734384   5.4502976   5.4735385   5.4597022
   5.4365305   5.4643158   6.2575808   6.2440082   6.2514586   6.2510589
   5.9251864   5.8761864   5.9225491   5.8682556   5.8794541   5.8773817
   5.8990265   5.8937188   5.9301234   5.8911860   5.9334417   5.9031911
   5.9180189   5.8745980   5.9251108   5.8815450   5.9257978   5.9248360
   5.9192097   5.9172650
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1221971  -0.0009763  -0.1584831   0.0008443  -0.0023438  -0.0588935
  -0.0025710  -0.0684034  -0.0726668  -0.0631265  -0.0209174  -0.0530369
   0.0001772  -0.0339388  -0.0018925  -0.0236880  -0.0078648  -0.0772895
  -0.0042823  -0.0557242  -0.0096776   0.0021511  -0.0111594  -0.0007031
  -0.0445523  -0.0006885  -0.0990713  -0.0003699  -0.0004649   0.0002530
  -0.0003909   0.0003787   0.0015410   0.0009491   0.0013970   0.0012554
   0.0000355   0.0018217   0.0002614   0.0026932  -0.0003570   0.0013536
  -0.0001966   0.0018624  -0.0006457   0.0005529  -0.0003909   0.0002181
   0.0011065  -0.0001414   0.0009578  -0.0004951  -0.0001366   0.0006498
  -0.0002413   0.0011376  -0.0003062  -0.0004650  -0.0005710  -0.0004472
   0.0014300  -0.0002312   0.0013951  -0.0004146   0.0009246  -0.0000174
   0.0006677  -0.0004580   0.0004145   0.0015736   0.0012045   0.0013033
   0.0012478  -0.0003329   0.0010961  -0.0002719   0.0002664   0.0066438
   0.0004151   0.0064089   0.0059792   0.0057867   0.0043657   0.0056265
   0.0002223   0.0039914   0.0004408   0.0037955   0.0000946   0.0072151
   0.0001183   0.0065520   0.0006749  -0.0002484   0.0006065  -0.0002204
   0.0062787   0.0003922   0.0076586   0.0001290   1.4055647   3.2702401
   1.2902745   1.3025170   0.7629983   1.7394302   1.3916720   1.7245642
   1.8279725   4.2068736   0.8497458   1.8036603   1.6080463   0.8268769
   1.5011043   1.3573107   0.8434270   4.2103260   3.7341825   4.2085893
   1.3722222   1.2854207  -1.3449922   1.3396966  -0.0089281  -0.2325460
  -0.0075625  -0.2284736  -0.1994159  -0.2652727  -0.2397290  -0.2787963
  -0.0054752  -0.1558455  -0.0017296  -0.1677750  -0.0509902  -0.2395612
  -0.0594061  -0.2549915  -0.0597754  -0.0003959  -0.0623017   0.0018707
  -0.2530324  -0.0007543  -0.2061034  -0.0017522   0.1696249  -0.1814289
  -0.3995918  -0.4479526  -0.2913507   0.2312041   0.1848501   0.1884184
  -0.0176481   0.0003861  -0.0074235  -0.0188836  -0.0242440  -0.0236502
  -0.0232981  -0.0095547  -0.0231948   0.0574033  -0.0256431  -0.0261869
  -0.0260363  -0.0184817  -0.0429953  -0.0254293  -0.0149905   0.0832687
   0.0162090   0.0678330  -0.0119658  -0.0255018   0.0166016  -0.0119736
  -0.0187398   0.0163833  -0.0223405  -0.0263107  -0.0010773  -0.0242339
  -0.0299173  -0.0193784  -0.0224353   0.1112753  -0.0126326  -0.0423919
  -0.0252725  -0.0043567  -0.0169633  -0.0360661  -0.0211399   0.0866601
   0.0159039   0.0828306  -0.0151077  -0.0146205   0.0242455  -0.0124913
  -0.0393206  -0.0131252  -0.0347099  -0.0139610  -0.0248567  -0.0358375
  -0.0538923  -0.0347220  -0.0490946   0.1421514  -0.0020980  -0.0299802
  -0.0606759  -0.0156611  -0.0903116  -0.0754074  -0.0042260   0.1206186
  -0.0141558   0.1441776  -0.0633571  -0.0545799   0.0661801  -0.0270127
   0.0015694  -0.0064027  -0.0233368  -0.0539043  -0.0115297  -0.0325834
  -0.0590449  -0.0186904  -0.0224809   0.0850579  -0.0180211  -0.0400707
  -0.0343935  -0.0124154  -0.0228035  -0.0397092  -0.0083528   0.0834211
   0.0149087   0.0934899   0.0081462  -0.0014108   0.0239207  -0.0135814
   1.2746909   1.2185896   1.6622439   1.5464682   0.1999656  -0.2198596
  -0.1709881  -0.1395431  -0.3072910  -0.2414576  -0.3067455  -0.2675880
  -0.0070143   0.0045848  -0.0039305  -0.0058018   0.0030775   0.0220196
  -0.0086629   0.0135636   0.0104281   0.0175406   0.0180225   0.0205895
  -0.0001618   0.0157433  -0.0037425   0.0153412  -0.0084384   0.0295559
  -0.0105407   0.0212096  -0.0015475  -0.0003589  -0.0008433  -0.0012995
   0.0008108  -0.0093966   0.0024656   0.0063472  -0.0028691  -0.0046320
  -0.0036282  -0.0020432   0.0002205  -0.0085956  -0.0033537  -0.0032198
  -0.0023325   0.0001914  -0.0002190  -0.0011548   0.0008506  -0.0444233
   0.0014800  -0.0486852  -0.0316509  -0.0505167  -0.0490750  -0.0575928
  -0.0006434  -0.0357462  -0.0003273  -0.0325494  -0.0042714  -0.0591502
  -0.0040752  -0.0629626  -0.0091486  -0.0017128  -0.0092939   0.0021571
  -0.0616925   0.0004597  -0.0524603   0.0007192   0.0007529  -0.0470552
   0.0015607  -0.0566026   0.0049596  -0.0077983   0.0029748  -0.0041171
  -0.0539934  -0.0024770  -0.0533228  -0.0001714  -0.0233519   0.0009562
  -0.0320873  -0.0008825  -0.0520375  -0.0488976  -0.0505831  -0.0443404
  -0.0597850   0.0017346  -0.0521571   0.0027778  -0.0121337   0.0275129
  -0.0049513   0.0285395  -0.0060474  -0.0018769   0.0006259  -0.0030150
   0.0283793   0.0071121   0.0299366  -0.0121003   0.0197955  -0.0042925
   0.0225317   0.0032696   0.0298017   0.0337747   0.0315738   0.0277239
   0.0214032  -0.0081607   0.0317119  -0.0092241  -0.0056524  -0.0031597
   0.0031232  -0.0020707   0.0037312   0.0001418   0.0022896  -0.0050164
   0.0078403   0.0032252   0.0049151   0.0075115   0.0057913  -0.0080051
   0.0067179  -0.0001606   0.0005307   0.0041274   0.0045429   0.0046881
   0.0001102   0.0019210   0.0034234   0.0003967  -0.0023599   0.0003534
  -0.0015621   0.0073678   0.0299075  -0.0064884   0.0202880   0.0061545
   0.0021635  -0.1252053   0.0005118  -0.1301618  -0.1102033  -0.1155740
  -0.0843083  -0.1124082  -0.0010090  -0.0725977   0.0003566  -0.0649950
  -0.0046427  -0.1432270  -0.0040468  -0.1241828  -0.0124586   0.0046261
  -0.0165483   0.0035851
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1666.78 TCPU     1644.34
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1679.44 TCPU     1656.90
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1681.72 TCPU     1659.17
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980335153   1455.9980041971
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1686.50 TCPU     1663.92
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  68 ETOT(AU) -4.791872788233E+04 DETOT -7.69E-04 tst  6.21E-03 PX  1.55E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1687.70 TCPU     1665.11
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1692.78 TCPU     1670.11
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2111888E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4093301E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8094 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1954764E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1322699E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4830 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1692.78 TCPU     1670.12
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1692.93 TCPU     1670.26
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1693.87 TCPU     1671.19
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1693.87 TCPU     1671.19
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8665724   5.9204650   5.8674931   5.9272695   5.9942409   5.9703342
   6.0018425   5.9749844   5.9774159   5.9764932   5.9822392   5.9793853
   5.9994760   5.9813598   6.0044049   5.9772073   6.0003603   5.9740396
   5.9936515   5.9783076   5.9900180   6.0005158   5.9955248   5.9915479
   5.9753931   5.9972097   5.9677329   6.0019807   0.9131438   0.8638908
   0.9027074   0.8860166   0.8673656   0.8570726   0.8615589   0.8656181
   0.9003614   0.8929596   0.8964819   0.8830194   0.8758921   0.8645486
   0.8829727   0.8604204   0.8928532   0.9068747   0.8997980   0.8959754
   0.8821664   0.9001753   0.8722663   0.9158156   0.9106422   0.8606736
   0.8920707   0.8657866   0.8775797   0.8903143   0.8967871   0.8905093
   0.8445285   0.8623000   0.8507147   0.8751468   0.8748097   0.8923559
   0.8851688   0.8980172   0.8526249   0.8513921   0.8417486   0.8502245
   0.8811487   0.9083238   0.8551645   0.8941535   0.8579300   0.8397756
   0.8536048   0.8361584   0.8656403   0.8696719   0.8889228   0.8826099
   0.8942388   0.8809707   0.8792736   0.8818961   0.8986496   0.8696215
   0.9050075   0.8657967   0.8888128   0.8865034   0.8925069   0.8950732
   0.8371866   0.8555740   0.8359985   0.8568169  24.8910074  24.8169014
  24.8750839  24.8875389  24.9323166  24.9364278  24.8829650  24.9242066
  24.9404513  24.7127648  24.9302379  24.9357423  24.9199565  24.9530466
  24.8916834  24.8721025  24.9448686  24.7074529  24.8811425  24.7107203
  24.8905610  24.8802936  24.8669610  24.8820060   7.1868681   7.1292216
   7.1865801   7.1123666   7.1181362   7.1068261   7.1173882   7.0968610
   7.1861380   7.1461193   7.1824893   7.1556749   7.1611191   7.1064545
   7.1598886   7.1074232   7.1661249   7.1796207   7.1601275   7.1920119
   7.1179997   7.1936234   7.1252385   7.1842248   8.6665663   8.6835783
   8.6197291   8.6096619   8.6508788   8.6443967   8.6741561   8.6670979
   8.3897260   8.4289512   8.4046227   8.3995736   8.4177673   8.4566177
   8.4554170   8.4594518   8.4534085   8.4627099   8.4239776   8.4505633
   8.4610696   8.4326345   8.4450922   8.4431723   8.4241765   8.4619828
   8.4577890   8.4633995   8.3835413   8.4041570   8.4005107   8.3876587
   8.4048077   8.4480785   8.4194477   8.4162868   8.4466450   8.4710404
   8.4490425   8.4708689   8.4746608   8.4854593   8.4404099   8.4690805
   8.4749152   8.4416930   8.4542192   8.4415760   8.4422312   8.4918494
   8.4975480   8.4839280   8.4093820   8.4155900   8.4172363   8.4112483
   8.4662390   8.5009558   8.4791591   8.4774415   8.4876384   8.5210730
   8.5005439   8.5179980   8.5270368   8.5275081   8.4901083   8.5313045
   8.5154863   8.4840318   8.4832075   8.4857436   8.4980466   8.5357630
   8.5363685   8.5268456   8.4569382   8.4630875   8.4846645   8.4708806
   8.4353735   8.4767462   8.4579324   8.4432438   8.4722319   8.4976737
   8.4708914   8.4997427   8.5010705   8.5048210   8.4648168   8.4921357
   8.4993800   8.4726216   8.4926001   8.4708860   8.4642190   8.5091403
   8.5035032   8.5018464   8.4427431   8.4545444   8.4639532   8.4476995
   8.3609870   8.3606237   8.1106086   8.1885710   9.4494969   9.4430389
   9.4654057   9.4785870   9.4326670   9.4112116   9.3948157   9.4080784
   5.4433668   5.4724726   5.4608459   5.4619740   6.2478321   6.2442785
   6.2464678   6.2477061   6.2427147   6.2417399   6.2429929   6.2446056
   6.2343004   6.2444763   6.2402025   6.2387394   6.2384255   6.2458098
   6.2429885   6.2486349   6.2431993   6.2445865   6.2383686   6.2401597
   5.4512496   5.4517870   5.4666802   5.4687261   5.4488138   5.4705026
   5.4322733   5.4438021   5.4598145   5.4506146   5.4592942   5.4371126
   5.4538737   5.4696194   5.4578876   5.4623089   5.8976839   5.8581596
   5.8955832   5.8665125   5.8524947   5.8517999   5.8534295   5.8588746
   5.8926149   5.8777863   5.8919926   5.8703675   5.8732791   5.8523468
   5.8780116   5.8513740   5.8827708   5.8969607   5.8927136   5.8856858
   5.8588626   5.8928761   5.8574678   5.8965577   5.9324863   5.8930297
   5.9195879   5.8910325   5.9071962   5.9210108   5.9140009   5.9235492
   5.8815533   5.9050706   5.8868391   5.9145223   5.9017743   5.9275619
   5.9087585   5.9301745   5.8912022   5.8949392   5.8885393   5.8901493
   5.9081933   5.9327544   5.8893364   5.9198385   6.2604835   6.2513560
   6.2514445   6.2568860   6.2451528   6.2424204   6.2509375   6.2462567
   6.2482683   6.2490946   6.2502191   6.2504981   6.2420645   6.2512056
   6.2481954   6.2504009   6.2546536   6.2511129   6.2445026   6.2537610
   6.2585033   6.2511246   6.2593382   6.2572494   5.4569867   5.4622597
   5.4745330   5.4561384   5.4637891   5.4522724   5.4514008   5.4657386
   5.4572420   5.4297284   5.4780623   5.4438086   5.4596037   5.4598794
   5.4621020   5.4468617   5.4623113   5.4419157   5.4590560   5.4317173
   5.4631910   5.4619478   5.4734678   5.4503829   5.4735636   5.4595401
   5.4365123   5.4641036   6.2574956   6.2440077   6.2514367   6.2510378
   5.9250826   5.8761599   5.9225006   5.8683365   5.8797934   5.8773993
   5.8990903   5.8935303   5.9301054   5.8918435   5.9333852   5.9038040
   5.9179474   5.8747469   5.9248937   5.8815066   5.9252399   5.9248601
   5.9186279   5.9172999
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1223020  -0.0009166  -0.1586901   0.0009170  -0.0023695  -0.0589323
  -0.0026142  -0.0682455  -0.0720176  -0.0631011  -0.0207546  -0.0530742
   0.0001054  -0.0331219  -0.0019234  -0.0230360  -0.0081158  -0.0770958
  -0.0044666  -0.0556629  -0.0100467   0.0021002  -0.0117743  -0.0007108
  -0.0446062  -0.0007357  -0.0990253  -0.0004294  -0.0004630   0.0002574
  -0.0003921   0.0003837   0.0015610   0.0009507   0.0013942   0.0012549
   0.0000307   0.0018267   0.0002648   0.0026873  -0.0003597   0.0013520
  -0.0001939   0.0018614  -0.0006395   0.0005510  -0.0004075   0.0002185
   0.0011109  -0.0001396   0.0009617  -0.0004983  -0.0001391   0.0006584
  -0.0002450   0.0011429  -0.0003042  -0.0004754  -0.0005704  -0.0004542
   0.0014298  -0.0002371   0.0013915  -0.0004258   0.0009369  -0.0000204
   0.0006686  -0.0004635   0.0004187   0.0015643   0.0012053   0.0012944
   0.0012499  -0.0003346   0.0010995  -0.0002730   0.0002688   0.0066488
   0.0004176   0.0064100   0.0059424   0.0057927   0.0043390   0.0056249
   0.0002191   0.0039429   0.0004411   0.0037451   0.0001024   0.0072071
   0.0001237   0.0065447   0.0007035  -0.0002453   0.0006369  -0.0002194
   0.0062843   0.0003881   0.0076726   0.0001229   1.4055368   3.2705312
   1.2894995   1.3029733   0.7620440   1.7393885   1.3918800   1.7246667
   1.8279041   4.2069515   0.8488307   1.8039345   1.6081372   0.8271747
   1.5024204   1.3571810   0.8433093   4.2102401   3.7335609   4.2086019
   1.3724611   1.2854260  -1.3444806   1.3396200  -0.0092438  -0.2323375
  -0.0078603  -0.2283648  -0.1990254  -0.2652605  -0.2389167  -0.2786739
  -0.0056261  -0.1531607  -0.0019827  -0.1649887  -0.0527033  -0.2399105
  -0.0612491  -0.2552275  -0.0627538  -0.0004193  -0.0651042   0.0018265
  -0.2527587  -0.0008159  -0.2059976  -0.0017909   0.1698008  -0.1839561
  -0.3995052  -0.4474850  -0.2915533   0.2307233   0.1872205   0.1884696
  -0.0176514   0.0003749  -0.0073790  -0.0188441  -0.0241715  -0.0236657
  -0.0232841  -0.0095703  -0.0232202   0.0576197  -0.0257097  -0.0260461
  -0.0260036  -0.0184523  -0.0428943  -0.0254046  -0.0149808   0.0830787
   0.0159332   0.0678199  -0.0119999  -0.0255069   0.0165812  -0.0120119
  -0.0187595   0.0163511  -0.0223342  -0.0262931  -0.0010088  -0.0241802
  -0.0298531  -0.0193314  -0.0223975   0.1110678  -0.0126011  -0.0423162
  -0.0252802  -0.0043684  -0.0170038  -0.0360736  -0.0211620   0.0866548
   0.0158285   0.0829386  -0.0151086  -0.0146429   0.0241990  -0.0124659
  -0.0394126  -0.0133094  -0.0347061  -0.0139861  -0.0248999  -0.0358457
  -0.0540933  -0.0348765  -0.0491214   0.1420684  -0.0020056  -0.0299667
  -0.0604731  -0.0156251  -0.0901019  -0.0754389  -0.0041735   0.1203641
  -0.0146059   0.1441649  -0.0632151  -0.0545559   0.0660747  -0.0269723
   0.0015838  -0.0064424  -0.0233108  -0.0538102  -0.0115413  -0.0325562
  -0.0590650  -0.0186587  -0.0224125   0.0850554  -0.0180726  -0.0400066
  -0.0344248  -0.0124711  -0.0225945  -0.0396651  -0.0083104   0.0835326
   0.0147402   0.0934725   0.0080879  -0.0013987   0.0238564  -0.0136283
   1.2753284   1.2192744   1.6621113   1.5467625   0.1997248  -0.2197110
  -0.1710735  -0.1390337  -0.3076718  -0.2413895  -0.3066485  -0.2678305
  -0.0070046   0.0046217  -0.0039359  -0.0057912   0.0030783   0.0220263
  -0.0086519   0.0136288   0.0104102   0.0175646   0.0179090   0.0205879
  -0.0002000   0.0156371  -0.0037555   0.0152060  -0.0084161   0.0295645
  -0.0104990   0.0212309  -0.0014313  -0.0003931  -0.0008278  -0.0012985
   0.0007949  -0.0093822   0.0024691   0.0063749  -0.0028436  -0.0046394
  -0.0036224  -0.0020379   0.0002332  -0.0085857  -0.0033423  -0.0032193
  -0.0023613   0.0001937  -0.0002034  -0.0011653   0.0008112  -0.0444276
   0.0014381  -0.0487191  -0.0315931  -0.0505315  -0.0488596  -0.0575836
  -0.0006195  -0.0352101  -0.0003574  -0.0321354  -0.0044325  -0.0591547
  -0.0042089  -0.0629659  -0.0095868  -0.0016790  -0.0096041   0.0021459
  -0.0617076   0.0004920  -0.0525256   0.0007597   0.0007934  -0.0471492
   0.0016117  -0.0566584   0.0048983  -0.0080731   0.0029601  -0.0043969
  -0.0540099  -0.0025724  -0.0532877  -0.0002019  -0.0230130   0.0009411
  -0.0315723  -0.0008486  -0.0520997  -0.0485978  -0.0505757  -0.0440468
  -0.0597886   0.0017098  -0.0522093   0.0027523  -0.0121788   0.0276088
  -0.0050015   0.0285680  -0.0060154  -0.0017855   0.0006351  -0.0029127
   0.0284116   0.0071020   0.0299267  -0.0120987   0.0196149  -0.0042998
   0.0223386   0.0032280   0.0298385   0.0336323   0.0315408   0.0276208
   0.0214761  -0.0081542   0.0317471  -0.0092124  -0.0056486  -0.0031513
   0.0031095  -0.0020778   0.0037382   0.0001443   0.0022941  -0.0050149
   0.0078533   0.0032371   0.0049333   0.0075503   0.0057901  -0.0080114
   0.0067125  -0.0001740   0.0005128   0.0041583   0.0045455   0.0046920
   0.0001333   0.0019347   0.0034281   0.0003911  -0.0023618   0.0003476
  -0.0015677   0.0073699   0.0299500  -0.0065767   0.0203535   0.0061061
   0.0021236  -0.1252766   0.0004486  -0.1301355  -0.1093955  -0.1156675
  -0.0837815  -0.1124021  -0.0009648  -0.0714813   0.0003280  -0.0639455
  -0.0048281  -0.1430351  -0.0041863  -0.1240479  -0.0130763   0.0045503
  -0.0172334   0.0035605
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1693.93 TCPU     1671.24
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1703.42 TCPU     1680.64
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1705.71 TCPU     1682.92
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980334839   1455.9980042182
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1710.48 TCPU     1687.66
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  69 ETOT(AU) -4.791872863978E+04 DETOT -7.57E-04 tst  2.86E-03 PX  1.54E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1711.62 TCPU     1688.79
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1716.80 TCPU     1693.90
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2112728E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4077842E-01 AU
 DIRECT ENERGY BAND GAP:  -0.8029 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1956781E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1339112E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4820 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1716.81 TCPU     1693.90
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1716.95 TCPU     1694.05
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1717.88 TCPU     1694.97
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1717.89 TCPU     1694.97
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8666294   5.9204811   5.8675378   5.9272684   5.9942229   5.9703644
   6.0017966   5.9750164   5.9775609   5.9764788   5.9823101   5.9793634
   5.9994265   5.9816636   6.0043283   5.9775080   6.0002051   5.9740486
   5.9935715   5.9782972   5.9898140   6.0005603   5.9952088   5.9915927
   5.9753935   5.9972159   5.9677686   6.0019601   0.9130443   0.8639536
   0.9026990   0.8859492   0.8674699   0.8570806   0.8616713   0.8656108
   0.9003494   0.8931912   0.8964266   0.8833029   0.8757688   0.8645278
   0.8828263   0.8604134   0.8926027   0.9068716   0.8994979   0.8960257
   0.8821448   0.9002448   0.8723170   0.9157693   0.9105700   0.8606436
   0.8921406   0.8658602   0.8776592   0.8900209   0.8967897   0.8902236
   0.8445082   0.8621998   0.8507116   0.8749508   0.8751288   0.8923448
   0.8854409   0.8979435   0.8526036   0.8515076   0.8417887   0.8503410
   0.8810630   0.9082060   0.8552347   0.8941720   0.8579090   0.8397933
   0.8536100   0.8361897   0.8657906   0.8696994   0.8889654   0.8825635
   0.8942648   0.8812917   0.8792959   0.8821975   0.8985748   0.8696686
   0.9048741   0.8657961   0.8885576   0.8864922   0.8922257   0.8950492
   0.8371789   0.8555677   0.8360054   0.8567998  24.8909699  24.8169091
  24.8750275  24.8874631  24.9322794  24.9363233  24.8828919  24.9242569
  24.9404059  24.7127372  24.9302630  24.9358224  24.9199014  24.9529043
  24.8918318  24.8720962  24.9447611  24.7075414  24.8810858  24.7107065
  24.8904206  24.8802669  24.8670232  24.8819358   7.1867891   7.1292095
   7.1864717   7.1124586   7.1183499   7.1068136   7.1176504   7.0968927
   7.1860385   7.1468598   7.1824343   7.1563473   7.1606453   7.1063828
   7.1594029   7.1073672   7.1653512   7.1796594   7.1594120   7.1920150
   7.1180715   7.1935715   7.1252365   7.1842505   8.6665820   8.6830435
   8.6197280   8.6098630   8.6507977   8.6444269   8.6744379   8.6671160
   8.3897275   8.4289136   8.4046051   8.3996262   8.4178381   8.4566301
   8.4553494   8.4593899   8.4534239   8.4627847   8.4239594   8.4507244
   8.4611296   8.4327147   8.4452081   8.4431970   8.4241694   8.4620863
   8.4576122   8.4633881   8.3836532   8.4041202   8.4004946   8.3876756
   8.4048578   8.4480682   8.4194220   8.4163183   8.4466489   8.4710061
   8.4490709   8.4708411   8.4747266   8.4855204   8.4404033   8.4692064
   8.4749596   8.4417092   8.4542646   8.4416176   8.4422658   8.4918391
   8.4974682   8.4839257   8.4094857   8.4155926   8.4172064   8.4112288
   8.4662501   8.5008901   8.4791434   8.4774589   8.4876231   8.5210746
   8.5003676   8.5179883   8.5270160   8.5275215   8.4901410   8.5312799
   8.5156060   8.4841851   8.4834133   8.4857621   8.4981114   8.5358979
   8.5362738   8.5268509   8.4571370   8.4631349   8.4846070   8.4709216
   8.4354646   8.4767379   8.4579124   8.4433358   8.4722358   8.4977267
   8.4709681   8.4998262   8.5011036   8.5048515   8.4648109   8.4922310
   8.4993129   8.4726292   8.4927155   8.4709244   8.4642373   8.5091185
   8.5035026   8.5018231   8.4428041   8.4545533   8.4638858   8.4476805
   8.3604273   8.3602929   8.1107329   8.1883314   9.4494784   9.4433942
   9.4653286   9.4785329   9.4322934   9.4112546   9.3949401   9.4082941
   5.4433838   5.4724609   5.4608774   5.4619366   6.2478697   6.2443195
   6.2465006   6.2477361   6.2427529   6.2417514   6.2430155   6.2446203
   6.2343212   6.2444249   6.2402139   6.2386999   6.2384497   6.2457987
   6.2429932   6.2486186   6.2432704   6.2445236   6.2384151   6.2401692
   5.4512791   5.4517523   5.4666511   5.4687205   5.4490273   5.4705007
   5.4324735   5.4437536   5.4597932   5.4506252   5.4592192   5.4371986
   5.4538726   5.4695606   5.4579115   5.4622930   5.8975698   5.8581908
   5.8955224   5.8664831   5.8526242   5.8517686   5.8535528   5.8587808
   5.8925488   5.8781123   5.8918760   5.8707356   5.8732035   5.8523739
   5.8779077   5.8513763   5.8824673   5.8970268   5.8923793   5.8857851
   5.8589170   5.8929305   5.8575306   5.8965531   5.9324399   5.8930132
   5.9196724   5.8911591   5.9073386   5.9207603   5.9140603   5.9232950
   5.8816003   5.9050211   5.8868453   5.9144378   5.9021034   5.9275061
   5.9090586   5.9300592   5.8911588   5.8950447   5.8885048   5.8903248
   5.9080965   5.9326389   5.8894022   5.9198298   6.2604432   6.2513625
   6.2514246   6.2568340   6.2451861   6.2424625   6.2509083   6.2462659
   6.2482603   6.2491138   6.2502283   6.2504809   6.2420687   6.2512162
   6.2481269   6.2504000   6.2546679   6.2511006   6.2445432   6.2537576
   6.2585032   6.2511797   6.2593654   6.2572657   5.4569265   5.4622527
   5.4745164   5.4561509   5.4638407   5.4522579   5.4514245   5.4656710
   5.4572740   5.4298812   5.4780012   5.4440390   5.4596112   5.4599023
   5.4620730   5.4468521   5.4621754   5.4419292   5.4588285   5.4317476
   5.4631573   5.4619072   5.4734972   5.4504693   5.4735891   5.4593771
   5.4364942   5.4638925   6.2574108   6.2440067   6.2514151   6.2510168
   5.9249774   5.8761342   5.9224503   5.8684177   5.8801325   5.8774179
   5.8991550   5.8933427   5.9300864   5.8924910   5.9333266   5.9044063
   5.9178765   5.8748955   5.9246771   5.8814678   5.9246871   5.9248843
   5.9180519   5.9173355
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1224072  -0.0008600  -0.1588877   0.0009858  -0.0023958  -0.0589728
  -0.0026590  -0.0680884  -0.0713696  -0.0630718  -0.0205979  -0.0531152
   0.0000343  -0.0323148  -0.0019553  -0.0224005  -0.0083658  -0.0769034
  -0.0046490  -0.0556073  -0.0104120   0.0020503  -0.0123856  -0.0007179
  -0.0446672  -0.0007813  -0.0989735  -0.0004869  -0.0004612   0.0002618
  -0.0003932   0.0003885   0.0015807   0.0009523   0.0013911   0.0012543
   0.0000260   0.0018299   0.0002683   0.0026794  -0.0003619   0.0013504
  -0.0001906   0.0018602  -0.0006309   0.0005491  -0.0004221   0.0002189
   0.0011150  -0.0001376   0.0009656  -0.0005013  -0.0001416   0.0006669
  -0.0002485   0.0011478  -0.0003023  -0.0004843  -0.0005697  -0.0004599
   0.0014295  -0.0002424   0.0013877  -0.0004365   0.0009480  -0.0000234
   0.0006683  -0.0004690   0.0004229   0.0015548   0.0012059   0.0012853
   0.0012518  -0.0003363   0.0011027  -0.0002741   0.0002713   0.0066537
   0.0004201   0.0064108   0.0059050   0.0057985   0.0043123   0.0056234
   0.0002161   0.0038930   0.0004415   0.0036939   0.0001104   0.0071988
   0.0001296   0.0065373   0.0007329  -0.0002420   0.0006685  -0.0002183
   0.0062899   0.0003843   0.0076860   0.0001171   1.4055042   3.2708364
   1.2887435   1.3033973   0.7610876   1.7393467   1.3920790   1.7247820
   1.8278368   4.2070293   0.8479308   1.8042276   1.6082267   0.8274623
   1.5037733   1.3570574   0.8431905   4.2101544   3.7329428   4.2086152
   1.3726704   1.2854319  -1.3439780   1.3395409  -0.0095666  -0.2321298
  -0.0081643  -0.2282584  -0.1986304  -0.2652540  -0.2380964  -0.2785503
  -0.0057866  -0.1505081  -0.0022430  -0.1622260  -0.0544206  -0.2402581
  -0.0630951  -0.2554576  -0.0657232  -0.0004421  -0.0678959   0.0017824
  -0.2524826  -0.0008783  -0.2058996  -0.0018309   0.1699776  -0.1864887
  -0.3994179  -0.4470010  -0.2917536   0.2302517   0.1895421   0.1885148
  -0.0176543   0.0003692  -0.0073355  -0.0188049  -0.0240954  -0.0236806
  -0.0232714  -0.0095865  -0.0232457   0.0578372  -0.0257773  -0.0259050
  -0.0259709  -0.0184234  -0.0427907  -0.0253812  -0.0149706   0.0828903
   0.0156579   0.0678071  -0.0120340  -0.0255117   0.0165625  -0.0120494
  -0.0187786   0.0163219  -0.0223288  -0.0262741  -0.0009411  -0.0241253
  -0.0297896  -0.0192807  -0.0223608   0.1108582  -0.0125711  -0.0422311
  -0.0252886  -0.0043797  -0.0170455  -0.0360795  -0.0211846   0.0866482
   0.0157537   0.0830484  -0.0151101  -0.0146654   0.0241541  -0.0124404
  -0.0395068  -0.0134952  -0.0347032  -0.0140102  -0.0249422  -0.0358542
  -0.0543028  -0.0350274  -0.0491500   0.1419848  -0.0019151  -0.0299514
  -0.0602644  -0.0155857  -0.0898818  -0.0754706  -0.0041217   0.1201055
  -0.0150510   0.1441497  -0.0630699  -0.0545297   0.0659699  -0.0269320
   0.0015993  -0.0064803  -0.0232856  -0.0537055  -0.0115526  -0.0325294
  -0.0590754  -0.0186243  -0.0223424   0.0850534  -0.0181257  -0.0399336
  -0.0344575  -0.0125284  -0.0223883  -0.0396211  -0.0082676   0.0836466
   0.0145695   0.0934542   0.0080297  -0.0013871   0.0237930  -0.0136762
   1.2759743   1.2199559   1.6619725   1.5470613   0.1994919  -0.2195155
  -0.1711598  -0.1385380  -0.3080658  -0.2413188  -0.3065465  -0.2680483
  -0.0069939   0.0046587  -0.0039412  -0.0057804   0.0030793   0.0220313
  -0.0086412   0.0136922   0.0103889   0.0175889   0.0177912   0.0205857
  -0.0002367   0.0155214  -0.0037677   0.0150631  -0.0083910   0.0295712
  -0.0104541   0.0212488  -0.0013102  -0.0004252  -0.0008058  -0.0012972
   0.0007797  -0.0093676   0.0024732   0.0063999  -0.0028167  -0.0046469
  -0.0036171  -0.0020329   0.0002459  -0.0085753  -0.0033307  -0.0032185
  -0.0023897   0.0001963  -0.0001875  -0.0011757   0.0007710  -0.0444309
   0.0013957  -0.0487506  -0.0315332  -0.0505474  -0.0486400  -0.0575726
  -0.0005981  -0.0346718  -0.0003889  -0.0317186  -0.0045951  -0.0591575
  -0.0043463  -0.0629658  -0.0100263  -0.0016451  -0.0099161   0.0021345
  -0.0617194   0.0005222  -0.0525903   0.0007981   0.0008321  -0.0472427
   0.0016602  -0.0567104   0.0048374  -0.0083513   0.0029453  -0.0046822
  -0.0540246  -0.0026715  -0.0532504  -0.0002363  -0.0226740   0.0009251
  -0.0310554  -0.0008169  -0.0521616  -0.0482950  -0.0505681  -0.0437502
  -0.0597888   0.0016848  -0.0522598   0.0027259  -0.0122206   0.0277034
  -0.0050494   0.0285940  -0.0059832  -0.0016878   0.0006446  -0.0028026
   0.0284407   0.0070953   0.0299140  -0.0120912   0.0194245  -0.0043061
   0.0221379   0.0031881   0.0298753   0.0334862   0.0315073   0.0275131
   0.0215465  -0.0081480   0.0317795  -0.0092004  -0.0056447  -0.0031429
   0.0030961  -0.0020849   0.0037457   0.0001469   0.0022997  -0.0050134
   0.0078662   0.0032496   0.0049511   0.0075888   0.0057882  -0.0080173
   0.0067059  -0.0001868   0.0004942   0.0041875   0.0045477   0.0046958
   0.0001555   0.0019481   0.0034326   0.0003854  -0.0023633   0.0003413
  -0.0015733   0.0073706   0.0299885  -0.0066623   0.0204178   0.0060595
   0.0020824  -0.1253446   0.0003842  -0.1301047  -0.1085810  -0.1157570
  -0.0832540  -0.1123979  -0.0009240  -0.0703548   0.0002973  -0.0628947
  -0.0050195  -0.1428411  -0.0043326  -0.1239130  -0.0137032   0.0044745
  -0.0179302   0.0035357
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1717.96 TCPU     1695.03
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1727.45 TCPU     1704.44
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1729.74 TCPU     1706.71
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980334542   1455.9980042399
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1734.52 TCPU     1711.46
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  70 ETOT(AU) -4.791872938488E+04 DETOT -7.45E-04 tst  2.98E-03 PX  1.53E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1735.67 TCPU     1712.59
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1740.79 TCPU     1717.65
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2113582E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4069900E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7984 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1958770E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1355373E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4810 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1740.80 TCPU     1717.65
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1740.95 TCPU     1717.80
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1741.88 TCPU     1718.72
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1741.88 TCPU     1718.72
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8666860   5.9204971   5.8675835   5.9272669   5.9942045   5.9703949
   6.0017498   5.9750485   5.9777060   5.9764652   5.9823813   5.9793411
   5.9993767   5.9819617   6.0042516   5.9778046   6.0000501   5.9740578
   5.9934910   5.9782869   5.9896112   6.0006047   5.9948946   5.9916369
   5.9753931   5.9972217   5.9678050   6.0019391   0.9129445   0.8640164
   0.9026899   0.8858823   0.8675743   0.8570890   0.8617836   0.8656023
   0.9003364   0.8934209   0.8963705   0.8835837   0.8756468   0.8645072
   0.8826799   0.8604064   0.8923544   0.9068686   0.8991997   0.8960758
   0.8821236   0.9003147   0.8723685   0.9157232   0.9104983   0.8606143
   0.8922109   0.8659339   0.8777388   0.8897285   0.8967924   0.8899384
   0.8444885   0.8620997   0.8507081   0.8747544   0.8754451   0.8923331
   0.8857111   0.8978688   0.8525817   0.8516224   0.8418290   0.8504581
   0.8809774   0.9080878   0.8553053   0.8941897   0.8578872   0.8398108
   0.8536146   0.8362204   0.8659414   0.8697276   0.8890082   0.8825170
   0.8942901   0.8816113   0.8793168   0.8824964   0.8985003   0.8697158
   0.9047404   0.8657950   0.8883021   0.8864814   0.8919441   0.8950258
   0.8371700   0.8555615   0.8360132   0.8567827  24.8909325  24.8169170
  24.8749721  24.8873838  24.9322439  24.9362205  24.8828198  24.9243078
  24.9403617  24.7127100  24.9302899  24.9359012  24.9198480  24.9527621
  24.8919795  24.8720902  24.9446539  24.7076297  24.8810310  24.7106927
  24.8902810  24.8802405  24.8670853  24.8818664   7.1867083   7.1291982
   7.1863627   7.1125502   7.1185646   7.1068000   7.1179129   7.0969244
   7.1859368   7.1475809   7.1823766   7.1570007   7.1601742   7.1063121
   7.1589202   7.1073120   7.1646017   7.1796972   7.1587212   7.1920182
   7.1181429   7.1935197   7.1252343   7.1842755   8.6665972   8.6825104
   8.6197273   8.6100651   8.6507172   8.6444550   8.6747120   8.6671333
   8.3897286   8.4288780   8.4045872   8.3996777   8.4179097   8.4566426
   8.4552820   8.4593299   8.4534390   8.4628564   8.4239404   8.4508832
   8.4611889   8.4327940   8.4453246   8.4432214   8.4241650   8.4621897
   8.4574386   8.4633768   8.3837632   8.4040840   8.4004786   8.3876923
   8.4049076   8.4480593   8.4193963   8.4163490   8.4466526   8.4709732
   8.4490988   8.4708169   8.4747917   8.4855817   8.4403965   8.4693355
   8.4750017   8.4417247   8.4543076   8.4416593   8.4423007   8.4918294
   8.4973891   8.4839228   8.4095883   8.4155948   8.4171762   8.4112091
   8.4662598   8.5008248   8.4791279   8.4774758   8.4876087   8.5210761
   8.5001900   8.5179803   8.5269950   8.5275356   8.4901733   8.5312571
   8.5157262   8.4843389   8.4836204   8.4857799   8.4981760   8.5360317
   8.5361818   8.5268566   8.4573347   8.4631824   8.4845504   8.4709621
   8.4355550   8.4767306   8.4578928   8.4434293   8.4722402   8.4977791
   8.4710458   8.4999112   8.5011365   8.5048815   8.4648045   8.4923288
   8.4992461   8.4726361   8.4928316   8.4709629   8.4642566   8.5090960
   8.5035012   8.5018004   8.4428632   8.4545620   8.4638185   8.4476607
   8.3598697   8.3599665   8.1108603   8.1880905   9.4494568   9.4437605
   9.4652522   9.4784772   9.4319167   9.4112976   9.3950647   9.4085117
   5.4434009   5.4724498   5.4609088   5.4618992   6.2479074   6.2443602
   6.2465336   6.2477650   6.2427903   6.2417630   6.2430380   6.2446344
   6.2343423   6.2443731   6.2402258   6.2386581   6.2384739   6.2457873
   6.2429973   6.2486026   6.2433416   6.2444598   6.2384625   6.2401785
   5.4513090   5.4517176   5.4666221   5.4687169   5.4492407   5.4704985
   5.4326727   5.4437049   5.4597721   5.4506359   5.4591450   5.4372850
   5.4538726   5.4695016   5.4579359   5.4622768   5.8974555   5.8582221
   5.8954608   5.8664553   5.8527540   5.8517379   5.8536760   5.8586870
   5.8924821   5.8784337   5.8917590   5.8710988   5.8731288   5.8524010
   5.8778030   5.8513785   5.8821675   5.8970926   5.8920491   5.8858837
   5.8589716   5.8929841   5.8575937   5.8965486   5.9323942   5.8929979
   5.9197563   5.8912851   5.9074796   5.9205129   5.9141197   5.9230435
   5.8816474   5.9049714   5.8868508   5.9143532   5.9024273   5.9274499
   5.9093533   5.9299441   5.8911157   5.8951492   5.8884710   5.8905007
   5.9080014   5.9325235   5.8894687   5.9198201   6.2604029   6.2513689
   6.2514045   6.2567809   6.2452190   6.2425057   6.2508790   6.2462749
   6.2482523   6.2491331   6.2502376   6.2504618   6.2420717   6.2512273
   6.2480583   6.2503993   6.2546823   6.2510882   6.2445840   6.2537538
   6.2585029   6.2512349   6.2593929   6.2572820   5.4568664   5.4622465
   5.4744994   5.4561648   5.4638927   5.4522438   5.4514483   5.4656047
   5.4573061   5.4300327   5.4779401   5.4442692   5.4596193   5.4599252
   5.4620441   5.4468426   5.4620404   5.4419440   5.4586017   5.4317780
   5.4631240   5.4618674   5.4735263   5.4505565   5.4736147   5.4592137
   5.4364764   5.4636828   6.2573266   6.2440053   6.2513939   6.2509958
   5.9248708   5.8761093   5.9223982   5.8684993   5.8804713   5.8774373
   5.8992206   5.8931562   5.9300663   5.8931276   5.9332661   5.9049971
   5.9178056   5.8750433   5.9244612   5.8814288   5.9241406   5.9249088
   5.9174834   5.9173717
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1225129  -0.0008063  -0.1590762   0.0010509  -0.0024226  -0.0590147
  -0.0027054  -0.0679321  -0.0707229  -0.0630384  -0.0204470  -0.0531598
  -0.0000360  -0.0315191  -0.0019881  -0.0217823  -0.0086148  -0.0767124
  -0.0048296  -0.0555573  -0.0107728   0.0020016  -0.0129919  -0.0007244
  -0.0447349  -0.0008253  -0.0989159  -0.0005426  -0.0004593   0.0002661
  -0.0003942   0.0003930   0.0016001   0.0009539   0.0013877   0.0012537
   0.0000213   0.0018313   0.0002718   0.0026696  -0.0003635   0.0013487
  -0.0001867   0.0018588  -0.0006201   0.0005470  -0.0004345   0.0002194
   0.0011190  -0.0001353   0.0009695  -0.0005041  -0.0001439   0.0006753
  -0.0002519   0.0011525  -0.0003003  -0.0004919  -0.0005690  -0.0004641
   0.0014290  -0.0002473   0.0013839  -0.0004468   0.0009577  -0.0000264
   0.0006667  -0.0004744   0.0004271   0.0015452   0.0012065   0.0012759
   0.0012535  -0.0003380   0.0011059  -0.0002751   0.0002738   0.0066584
   0.0004227   0.0064113   0.0058670   0.0058041   0.0042854   0.0056220
   0.0002133   0.0038418   0.0004421   0.0036421   0.0001189   0.0071904
   0.0001358   0.0065299   0.0007631  -0.0002388   0.0007010  -0.0002172
   0.0062954   0.0003807   0.0076990   0.0001115   1.4054673   3.2711550
   1.2880059   1.3037888   0.7601294   1.7393050   1.3922692   1.7249092
   1.8277706   4.2071067   0.8470456   1.8045381   1.6083152   0.8277397
   1.5051602   1.3569397   0.8430708   4.2100691   3.7323292   4.2086290
   1.3728511   1.2854386  -1.3434844   1.3394594  -0.0098963  -0.2319227
  -0.0084745  -0.2281540  -0.1982308  -0.2652529  -0.2372687  -0.2784256
  -0.0059568  -0.1478910  -0.0025107  -0.1594909  -0.0561404  -0.2406038
  -0.0649425  -0.2556821  -0.0686756  -0.0004643  -0.0706690   0.0017386
  -0.2522044  -0.0009416  -0.2058093  -0.0018721   0.1701555  -0.1890253
  -0.3993300  -0.4465028  -0.2919516   0.2297893   0.1918155   0.1885543
  -0.0176566   0.0003691  -0.0072930  -0.0187660  -0.0240161  -0.0236949
  -0.0232601  -0.0096035  -0.0232714   0.0580553  -0.0258458  -0.0257641
  -0.0259382  -0.0183948  -0.0426845  -0.0253590  -0.0149598   0.0827038
   0.0153838   0.0677947  -0.0120682  -0.0255161   0.0165456  -0.0120860
  -0.0187970   0.0162958  -0.0223243  -0.0262538  -0.0008742  -0.0240693
  -0.0297269  -0.0192264  -0.0223252   0.1106470  -0.0125427  -0.0421374
  -0.0252977  -0.0043905  -0.0170884  -0.0360839  -0.0212078   0.0866401
   0.0156796   0.0831598  -0.0151121  -0.0146878   0.0241107  -0.0124148
  -0.0396031  -0.0136825  -0.0347012  -0.0140333  -0.0249834  -0.0358627
  -0.0545201  -0.0351748  -0.0491803   0.1419005  -0.0018264  -0.0299344
  -0.0600501  -0.0155432  -0.0896521  -0.0755026  -0.0040705   0.1198433
  -0.0154908   0.1441322  -0.0629219  -0.0545017   0.0658658  -0.0268918
   0.0016158  -0.0065164  -0.0232612  -0.0535909  -0.0115637  -0.0325032
  -0.0590764  -0.0185876  -0.0222708   0.0850517  -0.0181803  -0.0398522
  -0.0344914  -0.0125870  -0.0221849  -0.0395771  -0.0082244   0.0837631
   0.0143968   0.0934349   0.0079717  -0.0013760   0.0237303  -0.0137251
   1.2766283   1.2206339   1.6618282   1.5473642   0.1992669  -0.2192762
  -0.1712468  -0.1380557  -0.3084723  -0.2412454  -0.3064396  -0.2682424
  -0.0069823   0.0046956  -0.0039465  -0.0057695   0.0030805   0.0220346
  -0.0086309   0.0137537   0.0103646   0.0176133   0.0176695   0.0205828
  -0.0002721   0.0153967  -0.0037790   0.0149130  -0.0083633   0.0295764
  -0.0104061   0.0212635  -0.0011845  -0.0004551  -0.0007773  -0.0012956
   0.0007653  -0.0093528   0.0024778   0.0064220  -0.0027885  -0.0046546
  -0.0036122  -0.0020280   0.0002587  -0.0085645  -0.0033187  -0.0032175
  -0.0024176   0.0001990  -0.0001712  -0.0011860   0.0007301  -0.0444332
   0.0013528  -0.0487796  -0.0314711  -0.0505644  -0.0484165  -0.0575600
  -0.0005792  -0.0341323  -0.0004219  -0.0312996  -0.0047592  -0.0591590
  -0.0044874  -0.0629624  -0.0104661  -0.0016112  -0.0102290   0.0021230
  -0.0617283   0.0005505  -0.0526542   0.0008344   0.0008691  -0.0473356
   0.0017062  -0.0567587   0.0047768  -0.0086323   0.0029306  -0.0049723
  -0.0540374  -0.0027740  -0.0532111  -0.0002747  -0.0223355   0.0009084
  -0.0305377  -0.0007872  -0.0522234  -0.0479896  -0.0505602  -0.0434505
  -0.0597857   0.0016595  -0.0523087   0.0026987  -0.0122593   0.0277969
  -0.0050950   0.0286177  -0.0059509  -0.0015840   0.0006542  -0.0026849
   0.0284669   0.0070917   0.0298990  -0.0120779   0.0192248  -0.0043114
   0.0219301   0.0031497   0.0299120   0.0333367   0.0314733   0.0274009
   0.0216144  -0.0081420   0.0318093  -0.0091881  -0.0056407  -0.0031344
   0.0030830  -0.0020923   0.0037535   0.0001495   0.0023065  -0.0050120
   0.0078789   0.0032627   0.0049686   0.0076268   0.0057856  -0.0080231
   0.0066982  -0.0001990   0.0004750   0.0042150   0.0045495   0.0046995
   0.0001767   0.0019612   0.0034368   0.0003795  -0.0023642   0.0003345
  -0.0015789   0.0073700   0.0300232  -0.0067453   0.0204808   0.0060146
   0.0020400  -0.1254095   0.0003185  -0.1300698  -0.1077606  -0.1158426
  -0.0827259  -0.1123957  -0.0008864  -0.0692206   0.0002645  -0.0618446
  -0.0052166  -0.1426452  -0.0044856  -0.1237784  -0.0143382   0.0043990
  -0.0186371   0.0035110
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1741.95 TCPU     1718.77
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1751.43 TCPU     1728.17
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1753.72 TCPU     1730.44
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980334259   1455.9980042619
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1758.50 TCPU     1735.19
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  71 ETOT(AU) -4.791873011700E+04 DETOT -7.32E-04 tst  3.82E-03 PX  1.52E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1759.64 TCPU     1736.33
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1764.74 TCPU     1741.33
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2114452E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4065128E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7947 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1960730E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1371448E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4800 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1764.74 TCPU     1741.34
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1764.89 TCPU     1741.48
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1765.83 TCPU     1742.41
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1765.83 TCPU     1742.41
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8667421   5.9205129   5.8676303   5.9272651   5.9941857   5.9704257
   6.0017020   5.9750808   5.9778512   5.9764521   5.9824527   5.9793184
   5.9993265   5.9822539   6.0041748   5.9780968   5.9998953   5.9740673
   5.9934102   5.9782767   5.9894099   6.0006488   5.9945828   5.9916802
   5.9753922   5.9972272   5.9678419   6.0019179   0.9128445   0.8640792
   0.9026801   0.8858159   0.8676787   0.8570979   0.8618957   0.8655925
   0.9003225   0.8936483   0.8963135   0.8838614   0.8755262   0.8644869
   0.8825335   0.8603994   0.8921090   0.9068656   0.8989043   0.8961257
   0.8821027   0.9003848   0.8724205   0.9156774   0.9104270   0.8605858
   0.8922816   0.8660075   0.8778183   0.8894379   0.8967953   0.8896548
   0.8444694   0.8619999   0.8507042   0.8745577   0.8757582   0.8923207
   0.8859789   0.8977929   0.8525594   0.8517365   0.8418693   0.8505758
   0.8808921   0.9079693   0.8553761   0.8942066   0.8578646   0.8398284
   0.8536184   0.8362505   0.8660928   0.8697565   0.8890512   0.8824704
   0.8943147   0.8819288   0.8793362   0.8827923   0.8984259   0.8697629
   0.9046065   0.8657936   0.8880468   0.8864710   0.8916628   0.8950029
   0.8371600   0.8555552   0.8360217   0.8567657  24.8908952  24.8169252
  24.8749177  24.8873014  24.9322102  24.9361195  24.8827487  24.9243589
  24.9403186  24.7126832  24.9303186  24.9359784  24.9197962  24.9526201
  24.8921266  24.8720846  24.9445470  24.7077177  24.8809779  24.7106791
  24.8901425  24.8802144  24.8671472  24.8817977   7.1866255   7.1291878
   7.1862531   7.1126414   7.1187802   7.1067854   7.1181758   7.0969560
   7.1858330   7.1482826   7.1823161   7.1576350   7.1597061   7.1062425
   7.1584409   7.1072575   7.1638774   7.1797341   7.1580557   7.1920215
   7.1182139   7.1934681   7.1252319   7.1842996   8.6666119   8.6819791
   8.6197271   8.6102675   8.6506372   8.6444812   8.6749784   8.6671499
   8.3897292   8.4288444   8.4045691   8.3997282   8.4179820   8.4566551
   8.4552149   8.4592720   8.4534536   8.4629249   8.4239207   8.4510392
   8.4612472   8.4328722   8.4454417   8.4432455   8.4241633   8.4622930
   8.4572685   8.4633658   8.3838712   8.4040484   8.4004627   8.3877087
   8.4049570   8.4480519   8.4193707   8.4163789   8.4466563   8.4709417
   8.4491263   8.4707962   8.4748560   8.4856431   8.4403897   8.4694671
   8.4750412   8.4417396   8.4543483   8.4417010   8.4423360   8.4918203
   8.4973107   8.4839193   8.4096897   8.4155966   8.4171459   8.4111893
   8.4662680   8.5007599   8.4791126   8.4774924   8.4875953   8.5210775
   8.5000112   8.5179740   8.5269737   8.5275506   8.4902053   8.5312363
   8.5158464   8.4844930   8.4838287   8.4857969   8.4982403   8.5361641
   8.5360922   8.5268627   8.4575311   8.4632300   8.4844946   8.4710020
   8.4356448   8.4767243   8.4578734   8.4435240   8.4722451   8.4978309
   8.4711242   8.4999975   8.5011692   8.5049107   8.4647974   8.4924288
   8.4991798   8.4726424   8.4929481   8.4710017   8.4642767   8.5090728
   8.5034987   8.5017783   8.4429205   8.4545704   8.4637515   8.4476402
   8.3593145   8.3596443   8.1109905   8.1878487   9.4494323   9.4441358
   9.4651765   9.4784201   9.4315372   9.4113406   9.3951892   9.4087309
   5.4434181   5.4724392   5.4609402   5.4618619   6.2479452   6.2444004
   6.2465666   6.2477928   6.2428267   6.2417746   6.2430604   6.2446478
   6.2343638   6.2443209   6.2402383   6.2386142   6.2384981   6.2457755
   6.2430009   6.2485868   6.2434126   6.2443953   6.2385106   6.2401875
   5.4513392   5.4516830   5.4665931   5.4687152   5.4494535   5.4704959
   5.4328705   5.4436561   5.4597510   5.4506469   5.4590716   5.4373718
   5.4538737   5.4694425   5.4579608   5.4622603   5.8973410   5.8582536
   5.8953984   5.8664291   5.8528842   5.8517079   5.8537991   5.8585935
   5.8924150   5.8787500   5.8916419   5.8714567   5.8730549   5.8524281
   5.8776977   5.8513804   5.8818718   5.8971581   5.8917240   5.8859815
   5.8590263   5.8930366   5.8576569   5.8965440   5.9323491   5.8929838
   5.9198392   5.8914101   5.9076192   5.9202690   5.9141789   5.9227952
   5.8816947   5.9049214   5.8868555   5.9142686   5.9027455   5.9273931
   5.9096420   5.9298292   5.8910731   5.8952528   5.8884378   5.8906769
   5.9079082   5.9324086   5.8895356   5.9198094   6.2603626   6.2513752
   6.2513845   6.2567271   6.2452516   6.2425498   6.2508498   6.2462837
   6.2482443   6.2491523   6.2502468   6.2504410   6.2420738   6.2512387
   6.2479897   6.2503990   6.2546967   6.2510758   6.2446247   6.2537497
   6.2585025   6.2512900   6.2594204   6.2572984   5.4568065   5.4622412
   5.4744818   5.4561801   5.4639452   5.4522303   5.4514724   5.4655395
   5.4573381   5.4301825   5.4778790   5.4444986   5.4596279   5.4599481
   5.4620154   5.4468333   5.4619066   5.4419601   5.4583761   5.4318085
   5.4630911   5.4618285   5.4735552   5.4506442   5.4736404   5.4590506
   5.4364588   5.4634753   6.2572430   6.2440035   6.2513729   6.2509748
   5.9247630   5.8760852   5.9223444   5.8685811   5.8808097   5.8774574
   5.8992876   5.8929711   5.9300451   5.8937525   5.9332036   5.9055758
   5.9177346   5.8751901   5.9242461   5.8813897   5.9236019   5.9249334
   5.9169236   5.9174083
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1226190  -0.0007555  -0.1592558   0.0011126  -0.0024499  -0.0590578
  -0.0027533  -0.0677766  -0.0700778  -0.0630013  -0.0203014  -0.0532078
  -0.0001058  -0.0307358  -0.0020218  -0.0211819  -0.0088627  -0.0765228
  -0.0050083  -0.0555125  -0.0111284   0.0019541  -0.0135921  -0.0007303
  -0.0448090  -0.0008679  -0.0988528  -0.0005964  -0.0004574   0.0002703
  -0.0003953   0.0003973   0.0016192   0.0009556   0.0013841   0.0012530
   0.0000168   0.0018310   0.0002755   0.0026579  -0.0003647   0.0013469
  -0.0001822   0.0018571  -0.0006072   0.0005448  -0.0004450   0.0002199
   0.0011228  -0.0001329   0.0009733  -0.0005068  -0.0001462   0.0006836
  -0.0002551   0.0011570  -0.0002982  -0.0004981  -0.0005683  -0.0004669
   0.0014285  -0.0002518   0.0013799  -0.0004567   0.0009662  -0.0000294
   0.0006640  -0.0004797   0.0004312   0.0015355   0.0012070   0.0012665
   0.0012549  -0.0003397   0.0011089  -0.0002762   0.0002763   0.0066628
   0.0004254   0.0064115   0.0058285   0.0058095   0.0042585   0.0056206
   0.0002107   0.0037894   0.0004428   0.0035897   0.0001276   0.0071819
   0.0001425   0.0065224   0.0007940  -0.0002355   0.0007345  -0.0002161
   0.0063009   0.0003773   0.0077114   0.0001062   1.4054261   3.2714862
   1.2872862   1.3041474   0.7591694   1.7392636   1.3924505   1.7250473
   1.8277053   4.2071838   0.8461743   1.8048642   1.6084030   0.8280068
   1.5065788   1.3568279   0.8429501   4.2099841   3.7317209   4.2086433
   1.3730041   1.2854460  -1.3429998   1.3393755  -0.0102329  -0.2317163
  -0.0087908  -0.2280516  -0.1978268  -0.2652572  -0.2364341  -0.2782998
  -0.0061369  -0.1453120  -0.0027860  -0.1567867  -0.0578613  -0.2409476
  -0.0667899  -0.2559010  -0.0716036  -0.0004858  -0.0734162   0.0016951
  -0.2519242  -0.0010058  -0.2057263  -0.0019147   0.1703343  -0.1915645
  -0.3992417  -0.4459925  -0.2921476   0.2293361   0.1940410   0.1885882
  -0.0176585   0.0003744  -0.0072515  -0.0187274  -0.0239336  -0.0237086
  -0.0232502  -0.0096212  -0.0232971   0.0582737  -0.0259150  -0.0256237
  -0.0259057  -0.0183666  -0.0425760  -0.0253380  -0.0149486   0.0825190
   0.0151113   0.0677825  -0.0121024  -0.0255203   0.0165303  -0.0121217
  -0.0188149   0.0162727  -0.0223207  -0.0262323  -0.0008080  -0.0240122
  -0.0296649  -0.0191688  -0.0222907   0.1104343  -0.0125158  -0.0420354
  -0.0253077  -0.0044008  -0.0171324  -0.0360869  -0.0212315   0.0866308
   0.0156061   0.0832728  -0.0151146  -0.0147102   0.0240688  -0.0123890
  -0.0397013  -0.0138712  -0.0347000  -0.0140555  -0.0250237  -0.0358714
  -0.0547448  -0.0353189  -0.0492122   0.1418156  -0.0017396  -0.0299158
  -0.0598306  -0.0154975  -0.0894134  -0.0755349  -0.0040199   0.1195781
  -0.0159248   0.1441127  -0.0627713  -0.0544720   0.0657623  -0.0268516
   0.0016333  -0.0065507  -0.0232376  -0.0534672  -0.0115744  -0.0324774
  -0.0590683  -0.0185485  -0.0221978   0.0850504  -0.0182363  -0.0397628
  -0.0345265  -0.0126470  -0.0219845  -0.0395332  -0.0081808   0.0838816
   0.0142223   0.0934146   0.0079138  -0.0013653   0.0236683  -0.0137749
   1.2772900   1.2213085   1.6616786   1.5476707   0.1990494  -0.2189958
  -0.1713343  -0.1375864  -0.3088905  -0.2411694  -0.3063284  -0.2684137
  -0.0069699   0.0047325  -0.0039519  -0.0057585   0.0030817   0.0220364
  -0.0086209   0.0138134   0.0103372   0.0176380   0.0175441   0.0205794
  -0.0003060   0.0152634  -0.0037895   0.0147560  -0.0083333   0.0295799
  -0.0103551   0.0212751  -0.0010545  -0.0004829  -0.0007426  -0.0012938
   0.0007514  -0.0093379   0.0024830   0.0064414  -0.0027591  -0.0046624
  -0.0036079  -0.0020233   0.0002715  -0.0085533  -0.0033066  -0.0032162
  -0.0024450   0.0002020  -0.0001548  -0.0011963   0.0006885  -0.0444345
   0.0013095  -0.0488064  -0.0314071  -0.0505824  -0.0481892  -0.0575458
  -0.0005626  -0.0335926  -0.0004562  -0.0308793  -0.0049243  -0.0591591
  -0.0046318  -0.0629558  -0.0109051  -0.0015772  -0.0105419   0.0021112
  -0.0617343   0.0005769  -0.0527176   0.0008687   0.0009043  -0.0474281
   0.0017498  -0.0568036   0.0047166  -0.0089154   0.0029160  -0.0052666
  -0.0540486  -0.0028797  -0.0531699  -0.0003171  -0.0219980   0.0008910
  -0.0300201  -0.0007596  -0.0522849  -0.0476817  -0.0505520  -0.0431482
  -0.0597794   0.0016339  -0.0523561   0.0026707  -0.0122949   0.0278894
  -0.0051385   0.0286391  -0.0059186  -0.0014744   0.0006640  -0.0025599
   0.0284902   0.0070913   0.0298816  -0.0120592   0.0190162  -0.0043159
   0.0217158   0.0031129   0.0299486   0.0331841   0.0314388   0.0272845
   0.0216799  -0.0081362   0.0318366  -0.0091754  -0.0056366  -0.0031260
   0.0030703  -0.0020997   0.0037616   0.0001521   0.0023143  -0.0050107
   0.0078915   0.0032763   0.0049858   0.0076645   0.0057824  -0.0080285
   0.0066895  -0.0002107   0.0004554   0.0042408   0.0045509   0.0047032
   0.0001969   0.0019741   0.0034410   0.0003734  -0.0023647   0.0003272
  -0.0015844   0.0073679   0.0300544  -0.0068256   0.0205428   0.0059715
   0.0019963  -0.1254713   0.0002516  -0.1300307  -0.1069347  -0.1159243
  -0.0821974  -0.1123954  -0.0008519  -0.0680812   0.0002296  -0.0607969
  -0.0054189  -0.1424477  -0.0046449  -0.1236441  -0.0149800   0.0043238
  -0.0193525   0.0034864
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1765.90 TCPU     1742.46
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1775.39 TCPU     1751.87
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1777.68 TCPU     1754.14
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980333992   1455.9980042843
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1782.45 TCPU     1758.88
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  72 ETOT(AU) -4.791873083563E+04 DETOT -7.19E-04 tst  3.72E-03 PX  1.50E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1783.59 TCPU     1760.02
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1788.76 TCPU     1765.10
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2115334E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4061757E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7914 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1962662E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1387307E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4791 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1788.76 TCPU     1765.10
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1788.91 TCPU     1765.25
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1789.84 TCPU     1766.17
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1789.84 TCPU     1766.17
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8667978   5.9205287   5.8676780   5.9272630   5.9941666   5.9704568
   6.0016533   5.9751131   5.9779963   5.9764398   5.9825242   5.9792953
   5.9992761   5.9825400   6.0040980   5.9783846   5.9997407   5.9740769
   5.9933289   5.9782666   5.9892104   6.0006925   5.9942738   5.9917227
   5.9753905   5.9972322   5.9678793   6.0018964   0.9127443   0.8641418
   0.9026696   0.8857502   0.8677832   0.8571072   0.8620076   0.8655816
   0.9003075   0.8938730   0.8962559   0.8841359   0.8754069   0.8644668
   0.8823872   0.8603924   0.8918669   0.9068626   0.8986124   0.8961754
   0.8820821   0.9004548   0.8724730   0.9156318   0.9103563   0.8605582
   0.8923524   0.8660807   0.8778976   0.8891500   0.8967983   0.8893734
   0.8444509   0.8619003   0.8506999   0.8743610   0.8760676   0.8923075
   0.8862439   0.8977161   0.8525366   0.8518498   0.8419096   0.8506941
   0.8808074   0.9078507   0.8554471   0.8942224   0.8578411   0.8398459
   0.8536215   0.8362801   0.8662446   0.8697859   0.8890946   0.8824239
   0.8943385   0.8822436   0.8793543   0.8830847   0.8983517   0.8698098
   0.9044724   0.8657919   0.8877925   0.8864610   0.8913827   0.8949806
   0.8371491   0.8555490   0.8360309   0.8567488  24.8908582  24.8169337
  24.8748643  24.8872160  24.9321782  24.9360201  24.8826786  24.9244101
  24.9402767  24.7126567  24.9303489  24.9360539  24.9197460  24.9524783
  24.8922729  24.8720791  24.9444403  24.7078054  24.8809262  24.7106657
  24.8900050  24.8801885  24.8672089  24.8817297   7.1865408   7.1291784
   7.1861428   7.1127322   7.1189966   7.1067699   7.1184390   7.0969874
   7.1857272   7.1489650   7.1822529   7.1582504   7.1592411   7.1061739
   7.1579649   7.1072037   7.1631785   7.1797701   7.1574156   7.1920250
   7.1182844   7.1934167   7.1252294   7.1843228   8.6666261   8.6814497
   8.6197273   8.6104696   8.6505578   8.6445055   8.6752374   8.6671657
   8.3897293   8.4288127   8.4045509   8.3997776   8.4180550   8.4566677
   8.4551482   8.4592160   8.4534677   8.4629902   8.4239001   8.4511923
   8.4613045   8.4329491   8.4455591   8.4432693   8.4241642   8.4623959
   8.4571023   8.4633550   8.3839772   8.4040134   8.4004470   8.3877247
   8.4050058   8.4480457   8.4193452   8.4164081   8.4466600   8.4709118
   8.4491533   8.4707788   8.4749192   8.4857045   8.4403828   8.4696007
   8.4750783   8.4417538   8.4543868   8.4417426   8.4423716   8.4918119
   8.4972333   8.4839154   8.4097898   8.4155982   8.4171156   8.4111694
   8.4662748   8.5006953   8.4790974   8.4775087   8.4875829   8.5210790
   8.4998315   8.5179691   8.5269522   8.5275663   8.4902369   8.5312172
   8.5159665   8.4846471   8.4840376   8.4858132   8.4983041   8.5362952
   8.5360050   8.5268693   8.4577260   8.4632776   8.4844398   8.4710413
   8.4357337   8.4767189   8.4578544   8.4436198   8.4722504   8.4978819
   8.4712031   8.5000847   8.5012017   8.5049393   8.4647896   8.4925306
   8.4991142   8.4726482   8.4930651   8.4710407   8.4642977   8.5090492
   8.5034953   8.5017569   8.4429759   8.4545785   8.4636847   8.4476189
   8.3587617   8.3593263   8.1111233   8.1876063   9.4494054   9.4445185
   9.4651017   9.4783620   9.4311553   9.4113836   9.3953134   9.4089513
   5.4434354   5.4724291   5.4609713   5.4618246   6.2479830   6.2444401
   6.2465996   6.2478195   6.2428622   6.2417860   6.2430826   6.2446606
   6.2343856   6.2442686   6.2402515   6.2385686   6.2385221   6.2457635
   6.2430040   6.2485714   6.2434831   6.2443300   6.2385591   6.2401962
   5.4513697   5.4516485   5.4665644   5.4687149   5.4496653   5.4704928
   5.4330664   5.4436071   5.4597302   5.4506581   5.4589991   5.4374589
   5.4538760   5.4693833   5.4579862   5.4622436   5.8972266   5.8582851
   5.8953353   5.8664045   5.8530146   5.8516787   5.8539220   5.8585002
   5.8923476   5.8790609   5.8915247   5.8718090   5.8729814   5.8524551
   5.8775918   5.8513821   5.8815810   5.8972232   5.8914045   5.8860784
   5.8590808   5.8930881   5.8577200   5.8965395   5.9323047   5.8929708
   5.9199210   5.8915338   5.9077571   5.9200291   5.9142378   5.9225507
   5.8817419   5.9048711   5.8868595   5.9141838   5.9030578   5.9273360
   5.9099247   5.9297147   5.8910309   5.8953555   5.8884052   5.8908534
   5.9078170   5.9322942   5.8896029   5.9197977   6.2603224   6.2513813
   6.2513646   6.2566725   6.2452839   6.2425946   6.2508207   6.2462922
   6.2482363   6.2491716   6.2502562   6.2504185   6.2420749   6.2512506
   6.2479212   6.2503990   6.2547111   6.2510633   6.2446654   6.2537452
   6.2585019   6.2513450   6.2594480   6.2573147   5.4567468   5.4622367
   5.4744638   5.4561967   5.4639981   5.4522173   5.4514967   5.4654755
   5.4573698   5.4303304   5.4778180   5.4447267   5.4596369   5.4599709
   5.4619867   5.4468241   5.4617743   5.4419774   5.4581523   5.4318391
   5.4630586   5.4617904   5.4735837   5.4507323   5.4736663   5.4588882
   5.4364416   5.4632702   6.2571600   6.2440014   6.2513523   6.2509539
   5.9246540   5.8760621   5.9222889   5.8686633   5.8811474   5.8774783
   5.8993560   5.8927877   5.9300228   5.8943653   5.9331392   5.9061419
   5.9176631   5.8753354   5.9240317   5.8813506   5.9230721   5.9249583
   5.9163739   5.9174454
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1227257  -0.0007073  -0.1594268   0.0011709  -0.0024778  -0.0591019
  -0.0028027  -0.0676219  -0.0694347  -0.0629606  -0.0201609  -0.0532591
  -0.0001750  -0.0299662  -0.0020566  -0.0205996  -0.0091094  -0.0763347
  -0.0051853  -0.0554726  -0.0114782   0.0019077  -0.0141850  -0.0007357
  -0.0448893  -0.0009091  -0.0987842  -0.0006485  -0.0004555   0.0002745
  -0.0003963   0.0004015   0.0016381   0.0009573   0.0013802   0.0012523
   0.0000122   0.0018291   0.0002792   0.0026446  -0.0003654   0.0013451
  -0.0001773   0.0018553  -0.0005922   0.0005425  -0.0004535   0.0002205
   0.0011264  -0.0001302   0.0009771  -0.0005094  -0.0001483   0.0006918
  -0.0002582   0.0011612  -0.0002962  -0.0005029  -0.0005675  -0.0004684
   0.0014279  -0.0002560   0.0013758  -0.0004662   0.0009735  -0.0000325
   0.0006601  -0.0004850   0.0004354   0.0015256   0.0012075   0.0012569
   0.0012562  -0.0003414   0.0011119  -0.0002771   0.0002789   0.0066671
   0.0004281   0.0064115   0.0057895   0.0058146   0.0042315   0.0056194
   0.0002082   0.0037361   0.0004437   0.0035369   0.0001367   0.0071732
   0.0001495   0.0065150   0.0008255  -0.0002322   0.0007687  -0.0002150
   0.0063063   0.0003741   0.0077234   0.0001011   1.4053809   3.2718293
   1.2865838   1.3044730   0.7582079   1.7392226   1.3926229   1.7251951
   1.8276411   4.2072602   0.8453161   1.8052044   1.6084904   0.8282637
   1.5080267   1.3567218   0.8428285   4.2098993   3.7311187   4.2086580
   1.3731304   1.2854541  -1.3425239   1.3392892  -0.0105763  -0.2315104
  -0.0091131  -0.2279509  -0.1974183  -0.2652666  -0.2355931  -0.2781732
  -0.0063270  -0.1427737  -0.0030691  -0.1541166  -0.0595820  -0.2412894
  -0.0686357  -0.2561145  -0.0745003  -0.0005066  -0.0761312   0.0016521
  -0.2516423  -0.0010709  -0.2056503  -0.0019586   0.1705141  -0.1941050
  -0.3991531  -0.4454721  -0.2923416   0.2288919   0.1962189   0.1886168
  -0.0176599   0.0003850  -0.0072109  -0.0186892  -0.0238480  -0.0237216
  -0.0232414  -0.0096395  -0.0233230   0.0584921  -0.0259850  -0.0254841
  -0.0258734  -0.0183388  -0.0424654  -0.0253182  -0.0149370   0.0823362
   0.0148411   0.0677706  -0.0121366  -0.0255241   0.0165167  -0.0121567
  -0.0188322   0.0162526  -0.0223179  -0.0262097  -0.0007426  -0.0239542
  -0.0296036  -0.0191080  -0.0222571   0.1102206  -0.0124903  -0.0419257
  -0.0253184  -0.0044106  -0.0171775  -0.0360885  -0.0212556   0.0866204
   0.0155335   0.0833872  -0.0151175  -0.0147326   0.0240283  -0.0123631
  -0.0398012  -0.0140609  -0.0346995  -0.0140765  -0.0250631  -0.0358800
  -0.0549764  -0.0354599  -0.0492455   0.1417302  -0.0016544  -0.0298958
  -0.0596064  -0.0154490  -0.0891664  -0.0755676  -0.0039700   0.1193103
  -0.0163527   0.1440912  -0.0626182  -0.0544406   0.0656596  -0.0268115
   0.0016518  -0.0065831  -0.0232148  -0.0533351  -0.0115849  -0.0324522
  -0.0590515  -0.0185074  -0.0221234   0.0850495  -0.0182935  -0.0396661
  -0.0345624  -0.0127082  -0.0217870  -0.0394893  -0.0081369   0.0840018
   0.0140463   0.0933934   0.0078561  -0.0013550   0.0236071  -0.0138256
   1.2779592   1.2219795   1.6615242   1.5479803   0.1988394  -0.2186770
  -0.1714222  -0.1371298  -0.3093197  -0.2410910  -0.3062129  -0.2685631
  -0.0069566   0.0047693  -0.0039573  -0.0057473   0.0030832   0.0220368
  -0.0086112   0.0138715   0.0103068   0.0176628   0.0174152   0.0205754
  -0.0003386   0.0151218  -0.0037992   0.0145925  -0.0083010   0.0295820
  -0.0103013   0.0212838  -0.0009203  -0.0005086  -0.0007018  -0.0012917
   0.0007382  -0.0093228   0.0024886   0.0064581  -0.0027283  -0.0046703
  -0.0036039  -0.0020189   0.0002843  -0.0085417  -0.0032942  -0.0032148
  -0.0024720   0.0002051  -0.0001381  -0.0012065   0.0006461  -0.0444349
   0.0012657  -0.0488308  -0.0313410  -0.0506015  -0.0479584  -0.0575302
  -0.0005485  -0.0330535  -0.0004920  -0.0304584  -0.0050905  -0.0591579
  -0.0047794  -0.0629464  -0.0113425  -0.0015433  -0.0108541   0.0020993
  -0.0617376   0.0006015  -0.0527804   0.0009010   0.0009379  -0.0475201
   0.0017912  -0.0568450   0.0046568  -0.0092000   0.0029014  -0.0055645
  -0.0540582  -0.0029885  -0.0531269  -0.0003632  -0.0216619   0.0008728
  -0.0295035  -0.0007339  -0.0523462  -0.0473716  -0.0505437  -0.0428433
  -0.0597702   0.0016080  -0.0524019   0.0026417  -0.0123277   0.0279807
  -0.0051800   0.0286585  -0.0058863  -0.0013593   0.0006739  -0.0024280
   0.0285108   0.0070939   0.0298621  -0.0120351   0.0187994  -0.0043195
   0.0214953   0.0030776   0.0299850   0.0330286   0.0314040   0.0271642
   0.0217431  -0.0081305   0.0318616  -0.0091625  -0.0056324  -0.0031175
   0.0030579  -0.0021073   0.0037701   0.0001548   0.0023231  -0.0050093
   0.0079040   0.0032905   0.0050027   0.0077016   0.0057786  -0.0080338
   0.0066798  -0.0002219   0.0004353   0.0042650   0.0045519   0.0047069
   0.0002162   0.0019867   0.0034449   0.0003671  -0.0023647   0.0003193
  -0.0015899   0.0073644   0.0300822  -0.0069035   0.0206037   0.0059299
   0.0019514  -0.1255300   0.0001833  -0.1299878  -0.1061039  -0.1160022
  -0.0816687  -0.1123969  -0.0008206  -0.0669387   0.0001927  -0.0597531
  -0.0056264  -0.1422487  -0.0048104  -0.1235103  -0.0156273   0.0042490
  -0.0200749   0.0034618
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1789.91 TCPU     1766.23
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1799.41 TCPU     1775.64
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1801.70 TCPU     1777.92
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980333738   1455.9980043068
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1806.48 TCPU     1782.66
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  73 ETOT(AU) -4.791873154036E+04 DETOT -7.05E-04 tst  3.26E-03 PX  1.48E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1807.62 TCPU     1783.80
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1812.73 TCPU     1788.83
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2116227E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4059061E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7883 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1964565E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1402925E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4782 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1812.73 TCPU     1788.83
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1812.88 TCPU     1788.98
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1813.81 TCPU     1789.91
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1813.81 TCPU     1789.91
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8668529   5.9205444   5.8677264   5.9272605   5.9941471   5.9704882
   6.0016037   5.9751457   5.9781414   5.9764280   5.9825960   5.9792720
   5.9992254   5.9828200   6.0040213   5.9786678   5.9995864   5.9740867
   5.9932472   5.9782566   5.9890128   6.0007358   5.9939682   5.9917641
   5.9753883   5.9972369   5.9679172   6.0018747   0.9126443   0.8642044
   0.9026582   0.8856854   0.8678876   0.8571169   0.8621192   0.8655697
   0.9002915   0.8940946   0.8961976   0.8844066   0.8752889   0.8644470
   0.8822412   0.8603854   0.8916289   0.9068597   0.8983247   0.8962248
   0.8820620   0.9005246   0.8725259   0.9155866   0.9102863   0.8605315
   0.8924231   0.8661535   0.8779765   0.8888653   0.8968014   0.8890951
   0.8444330   0.8618011   0.8506954   0.8741646   0.8763730   0.8922935
   0.8865057   0.8976385   0.8525135   0.8519624   0.8419498   0.8508129
   0.8807234   0.9077322   0.8555181   0.8942373   0.8578169   0.8398634
   0.8536239   0.8363091   0.8663966   0.8698158   0.8891384   0.8823774
   0.8943614   0.8825553   0.8793708   0.8833731   0.8982774   0.8698565
   0.9043382   0.8657898   0.8875398   0.8864516   0.8911043   0.8949589
   0.8371374   0.8555429   0.8360409   0.8567320  24.8908215  24.8169424
  24.8748117  24.8871280  24.9321478  24.9359226  24.8826095  24.9244612
  24.9402358  24.7126307  24.9303809  24.9361275  24.9196974  24.9523367
  24.8924185  24.8720739  24.9443339  24.7078928  24.8808758  24.7106526
  24.8898685  24.8801628  24.8672704  24.8816625   7.1864541   7.1291700
   7.1860318   7.1128226   7.1192137   7.1067535   7.1187024   7.0970187
   7.1856192   7.1496285   7.1821868   7.1588470   7.1587793   7.1061063
   7.1574924   7.1071507   7.1625054   7.1798050   7.1568010   7.1920287
   7.1183542   7.1933655   7.1252268   7.1843449   8.6666399   8.6809221
   8.6197279   8.6106707   8.6504791   8.6445280   8.6754889   8.6671807
   8.3897288   8.4287829   8.4045326   8.3998261   8.4181285   8.4566804
   8.4550821   8.4591619   8.4534814   8.4630524   8.4238789   8.4513423
   8.4613605   8.4330248   8.4456767   8.4432928   8.4241678   8.4624986
   8.4569402   8.4633444   8.3840813   8.4039791   8.4004315   8.3877405
   8.4050541   8.4480409   8.4193198   8.4164367   8.4466636   8.4708834
   8.4491798   8.4707646   8.4749813   8.4857657   8.4403759   8.4697359
   8.4751128   8.4417674   8.4544231   8.4417842   8.4424075   8.4918041
   8.4971569   8.4839109   8.4098885   8.4155994   8.4170854   8.4111495
   8.4662802   8.5006312   8.4790825   8.4775246   8.4875714   8.5210805
   8.4996512   8.5179655   8.5269307   8.5275828   8.4902681   8.5311999
   8.5160862   8.4848008   8.4842471   8.4858288   8.4983675   8.5364247
   8.5359201   8.5268762   8.4579194   8.4633253   8.4843859   8.4710800
   8.4358218   8.4767145   8.4578358   8.4437165   8.4722563   8.4979321
   8.4712823   8.5001725   8.5012338   8.5049672   8.4647813   8.4926338
   8.4990494   8.4726535   8.4931825   8.4710798   8.4643196   8.5090251
   8.5034908   8.5017362   8.4430295   8.4545863   8.4636183   8.4475970
   8.3582117   8.3590123   8.1112584   8.1873639   9.4493763   9.4449070
   9.4650277   9.4783029   9.4307712   9.4114266   9.3954372   9.4091728
   5.4434527   5.4724194   5.4610022   5.4617873   6.2480208   6.2444793
   6.2466327   6.2478452   6.2428967   6.2417974   6.2431046   6.2446728
   6.2344077   6.2442163   6.2402652   6.2385216   6.2385462   6.2457513
   6.2430067   6.2485564   6.2435530   6.2442641   6.2386077   6.2402047
   5.4514003   5.4516140   5.4665358   5.4687159   5.4498755   5.4704891
   5.4332603   5.4435580   5.4597095   5.4506697   5.4589276   5.4375463
   5.4538795   5.4693241   5.4580120   5.4622267   5.8971123   5.8583168
   5.8952715   5.8663815   5.8531453   5.8516502   5.8540448   5.8584074
   5.8922798   5.8793662   5.8914077   5.8721554   5.8729084   5.8524821
   5.8774854   5.8513836   5.8812956   5.8972878   5.8910914   5.8861742
   5.8591352   5.8931382   5.8577830   5.8965350   5.9322611   5.8929590
   5.9200016   5.8916562   5.9078933   5.9197936   5.9142965   5.9223104
   5.8817891   5.9048205   5.8868629   5.9140989   5.9033639   5.9272786
   5.9102009   5.9296007   5.8909894   5.8954575   5.8883733   5.8910301
   5.9077278   5.9321805   5.8896704   5.9197849   6.2602824   6.2513873
   6.2513448   6.2566174   6.2453157   6.2426398   6.2507916   6.2463003
   6.2482284   6.2491908   6.2502657   6.2503947   6.2420752   6.2512627
   6.2478531   6.2503994   6.2547255   6.2510507   6.2447058   6.2537405
   6.2585012   6.2513997   6.2594756   6.2573309   5.4566875   5.4622330
   5.4744454   5.4562145   5.4640514   5.4522049   5.4515214   5.4654128
   5.4574012   5.4304761   5.4777572   5.4449531   5.4596461   5.4599935
   5.4619582   5.4468151   5.4616439   5.4419960   5.4579308   5.4318696
   5.4630265   5.4617532   5.4736118   5.4508204   5.4736922   5.4587268
   5.4364248   5.4630682   6.2570777   6.2439990   6.2513321   6.2509331
   5.9245439   5.8760398   5.9222318   5.8687457   5.8814844   5.8774998
   5.8994261   5.8926063   5.9299993   5.8949653   5.9330729   5.9066950
   5.9175908   5.8754790   5.9238183   5.8813115   5.9225521   5.9249832
   5.9158352   5.9174829
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1228329  -0.0006617  -0.1595893   0.0012260  -0.0025062  -0.0591468
  -0.0028537  -0.0674681  -0.0687938  -0.0629164  -0.0200250  -0.0533136
  -0.0002437  -0.0292113  -0.0020924  -0.0200356  -0.0093549  -0.0761480
  -0.0053604  -0.0554374  -0.0118217   0.0018625  -0.0147696  -0.0007406
  -0.0449753  -0.0009489  -0.0987105  -0.0006989  -0.0004535   0.0002787
  -0.0003973   0.0004054   0.0016568   0.0009591   0.0013761   0.0012515
   0.0000078   0.0018255   0.0002829   0.0026295  -0.0003657   0.0013433
  -0.0001718   0.0018533  -0.0005754   0.0005401  -0.0004601   0.0002211
   0.0011298  -0.0001273   0.0009809  -0.0005119  -0.0001504   0.0007000
  -0.0002611   0.0011652  -0.0002942  -0.0005065  -0.0005668  -0.0004685
   0.0014272  -0.0002597   0.0013717  -0.0004753   0.0009795  -0.0000356
   0.0006551  -0.0004902   0.0004395   0.0015155   0.0012079   0.0012472
   0.0012573  -0.0003431   0.0011147  -0.0002781   0.0002816   0.0066712
   0.0004309   0.0064112   0.0057501   0.0058196   0.0042045   0.0056182
   0.0002059   0.0036819   0.0004448   0.0034837   0.0001460   0.0071644
   0.0001569   0.0065075   0.0008576  -0.0002289   0.0008038  -0.0002139
   0.0063118   0.0003710   0.0077349   0.0000962   1.4053320   3.2721839
   1.2858984   1.3047658   0.7572451   1.7391820   1.3927865   1.7253519
   1.8275778   4.2073359   0.8444705   1.8055572   1.6085776   0.8285106
   1.5095016   1.3566213   0.8427061   4.2098147   3.7305230   4.2086730
   1.3732308   1.2854629  -1.3420568   1.3392007  -0.0109264  -0.2313050
  -0.0094413  -0.2278516  -0.1970053  -0.2652809  -0.2347461  -0.2780458
  -0.0065273  -0.1402781  -0.0033603  -0.1514834  -0.0613011  -0.2416291
  -0.0704787  -0.2563229  -0.0773594  -0.0005266  -0.0788080   0.0016094
  -0.2513589  -0.0011370  -0.2055812  -0.0020039   0.1706948  -0.1966455
  -0.3990643  -0.4449435  -0.2925336   0.2284568   0.1983497   0.1886401
  -0.0176607   0.0004007  -0.0071713  -0.0186513  -0.0237597  -0.0237341
  -0.0232339  -0.0096584  -0.0233489   0.0587101  -0.0260556  -0.0253457
  -0.0258414  -0.0183113  -0.0423529  -0.0252995  -0.0149249   0.0821554
   0.0145734   0.0677589  -0.0121708  -0.0255277   0.0165046  -0.0121908
  -0.0188490   0.0162353  -0.0223160  -0.0261861  -0.0006780  -0.0238953
  -0.0295430  -0.0190443  -0.0222245   0.1100061  -0.0124661  -0.0418090
  -0.0253300  -0.0044200  -0.0172235  -0.0360888  -0.0212801   0.0866089
   0.0154616   0.0835030  -0.0151208  -0.0147549   0.0239893  -0.0123370
  -0.0399027  -0.0142517  -0.0346997  -0.0140964  -0.0251015  -0.0358886
  -0.0552144  -0.0355978  -0.0492800   0.1416443  -0.0015708  -0.0298745
  -0.0593781  -0.0153976  -0.0889119  -0.0756005  -0.0039205   0.1190403
  -0.0167741   0.1440679  -0.0624631  -0.0544078   0.0655577  -0.0267715
   0.0016712  -0.0066137  -0.0231927  -0.0531951  -0.0115950  -0.0324274
  -0.0590263  -0.0184643  -0.0220480   0.0850490  -0.0183518  -0.0395624
  -0.0345992  -0.0127705  -0.0215924  -0.0394455  -0.0080926   0.0841235
   0.0138689   0.0933713   0.0077988  -0.0013450   0.0235465  -0.0138770
   1.2786355   1.2226469   1.6613654   1.5482927   0.1986366  -0.2183226
  -0.1715104  -0.1366855  -0.3097592  -0.2410102  -0.3060935  -0.2686913
  -0.0069425   0.0048060  -0.0039628  -0.0057360   0.0030849   0.0220359
  -0.0086017   0.0139278   0.0102737   0.0176878   0.0172831   0.0205709
  -0.0003699   0.0149725  -0.0038082   0.0144230  -0.0082667   0.0295827
  -0.0102449   0.0212899  -0.0007822  -0.0005325  -0.0006549  -0.0012895
   0.0007256  -0.0093075   0.0024947   0.0064722  -0.0026965  -0.0046784
  -0.0036003  -0.0020145   0.0002972  -0.0085297  -0.0032817  -0.0032132
  -0.0024986   0.0002084  -0.0001211  -0.0012167   0.0006029  -0.0444345
   0.0012215  -0.0488530  -0.0312730  -0.0506214  -0.0477244  -0.0575132
  -0.0005367  -0.0325160  -0.0005292  -0.0300374  -0.0052574  -0.0591555
  -0.0049300  -0.0629343  -0.0117774  -0.0015094  -0.0111649   0.0020874
  -0.0617384   0.0006244  -0.0528426   0.0009316   0.0009700  -0.0476116
   0.0018303  -0.0568833   0.0045975  -0.0094853   0.0028868  -0.0058653
  -0.0540664  -0.0031002  -0.0530823  -0.0004132  -0.0213278   0.0008539
  -0.0289886  -0.0007103  -0.0524072  -0.0470596  -0.0505351  -0.0425361
  -0.0597581   0.0015817  -0.0524461   0.0026119  -0.0123577   0.0280711
  -0.0052195   0.0286759  -0.0058541  -0.0012388   0.0006839  -0.0022895
   0.0285290   0.0070994   0.0298408  -0.0120059   0.0185748  -0.0043222
   0.0212693   0.0030438   0.0300213   0.0328705   0.0313689   0.0270401
   0.0218041  -0.0081249   0.0318843  -0.0091492  -0.0056281  -0.0031092
   0.0030458  -0.0021150   0.0037788   0.0001575   0.0023328  -0.0050081
   0.0079162   0.0033052   0.0050193   0.0077382   0.0057743  -0.0080388
   0.0066691  -0.0002327   0.0004147   0.0042876   0.0045525   0.0047105
   0.0002345   0.0019991   0.0034487   0.0003607  -0.0023644   0.0003109
  -0.0015954   0.0073595   0.0301068  -0.0069789   0.0206636   0.0058899
   0.0019051  -0.1255856   0.0001138  -0.1299412  -0.1052688  -0.1160763
  -0.0811400  -0.1124003  -0.0007924  -0.0657953   0.0001540  -0.0587146
  -0.0058387  -0.1420483  -0.0049816  -0.1233771  -0.0162790   0.0041746
  -0.0208026   0.0034374
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1813.88 TCPU     1789.96
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1823.36 TCPU     1799.35
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1825.65 TCPU     1801.63
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980333498   1455.9980043295
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1830.43 TCPU     1806.38
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  74 ETOT(AU) -4.791873223090E+04 DETOT -6.91E-04 tst  2.71E-03 PX  1.46E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1831.58 TCPU     1807.51
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1836.70 TCPU     1812.55
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2117130E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4056708E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7852 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1966441E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1418277E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4773 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1836.71 TCPU     1812.56
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1836.85 TCPU     1812.70
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1837.79 TCPU     1813.63
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1837.79 TCPU     1813.63
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8669076   5.9205600   5.8677755   5.9272576   5.9941272   5.9705199
   6.0015533   5.9751783   5.9782864   5.9764169   5.9826679   5.9792484
   5.9991745   5.9830938   6.0039446   5.9789465   5.9994325   5.9740967
   5.9931651   5.9782468   5.9888176   6.0007785   5.9936665   5.9918046
   5.9753855   5.9972410   5.9679553   6.0018529   0.9125443   0.8642667
   0.9026460   0.8856214   0.8679920   0.8571270   0.8622305   0.8655568
   0.9002745   0.8943129   0.8961387   0.8846735   0.8751725   0.8644275
   0.8820957   0.8603783   0.8913952   0.9068568   0.8980419   0.8962738
   0.8820422   0.9005940   0.8725789   0.9155418   0.9102169   0.8605058
   0.8924936   0.8662256   0.8780551   0.8885846   0.8968047   0.8888206
   0.8444158   0.8617022   0.8506905   0.8739687   0.8766739   0.8922787
   0.8867638   0.8975600   0.8524901   0.8520742   0.8419898   0.8509322
   0.8806401   0.9076138   0.8555891   0.8942511   0.8577919   0.8398809
   0.8536256   0.8363377   0.8665490   0.8698462   0.8891827   0.8823310
   0.8943833   0.8828634   0.8793858   0.8836572   0.8982031   0.8699028
   0.9042041   0.8657874   0.8872892   0.8864426   0.8908283   0.8949379
   0.8371248   0.8555368   0.8360516   0.8567154  24.8907850  24.8169513
  24.8747601  24.8870374  24.9321190  24.9358268  24.8825416  24.9245121
  24.9401960  24.7126052  24.9304144  24.9361992  24.9196505  24.9521955
  24.8925633  24.8720688  24.9442275  24.7079798  24.8808265  24.7106397
  24.8897333  24.8801373  24.8673316  24.8815959   7.1863654   7.1291628
   7.1859203   7.1129125   7.1194315   7.1067364   7.1189659   7.0970498
   7.1855091   7.1502732   7.1821178   7.1594253   7.1583208   7.1060397
   7.1570236   7.1070985   7.1618579   7.1798390   7.1562117   7.1920324
   7.1184233   7.1933146   7.1252242   7.1843661   8.6666533   8.6803965
   8.6197289   8.6108703   8.6504009   8.6445487   8.6757332   8.6671950
   8.3897278   8.4287550   8.4045142   8.3998736   8.4182025   8.4566931
   8.4550165   8.4591096   8.4534946   8.4631114   8.4238569   8.4514891
   8.4614151   8.4330990   8.4457942   8.4433160   8.4241740   8.4626009
   8.4567824   8.4633340   8.3841835   8.4039456   8.4004163   8.3877560
   8.4051019   8.4480373   8.4192947   8.4164646   8.4466673   8.4708566
   8.4492059   8.4707533   8.4750422   8.4858266   8.4403689   8.4698721
   8.4751448   8.4417805   8.4544572   8.4418258   8.4424438   8.4917970
   8.4970815   8.4839059   8.4099859   8.4156004   8.4170553   8.4111295
   8.4662841   8.5005676   8.4790678   8.4775401   8.4875609   8.5210822
   8.4994706   8.5179632   8.5269091   8.5276001   8.4902989   8.5311842
   8.5162052   8.4849539   8.4844568   8.4858436   8.4984304   8.5365527
   8.5358373   8.5268835   8.4581112   8.4633730   8.4843330   8.4711182
   8.4359090   8.4767111   8.4578177   8.4438138   8.4722627   8.4979814
   8.4713617   8.5002607   8.5012655   8.5049945   8.4647723   8.4927382
   8.4989857   8.4726585   8.4933001   8.4711191   8.4643424   8.5090007
   8.5034853   8.5017162   8.4430813   8.4545938   8.4635524   8.4475744
   8.3576646   8.3587023   8.1113953   8.1871218   9.4493455   9.4452998
   9.4649547   9.4782432   9.4303854   9.4114696   9.3955603   9.4093949
   5.4434701   5.4724101   5.4610329   5.4617502   6.2480585   6.2445180
   6.2466656   6.2478699   6.2429303   6.2418085   6.2431263   6.2446844
   6.2344299   6.2441642   6.2402795   6.2384733   6.2385702   6.2457390
   6.2430090   6.2485417   6.2436218   6.2441976   6.2386561   6.2402128
   5.4514310   5.4515795   5.4665075   5.4687180   5.4500838   5.4704848
   5.4334517   5.4435088   5.4596892   5.4506817   5.4588570   5.4376339
   5.4538841   5.4692652   5.4580382   5.4622094   5.8969982   5.8583486
   5.8952070   5.8663602   5.8532763   5.8516227   5.8541676   5.8583152
   5.8922118   5.8796657   5.8912908   5.8724956   5.8728355   5.8525088
   5.8773784   5.8513849   5.8810160   5.8973517   5.8907851   5.8862688
   5.8591892   5.8931871   5.8578458   5.8965306   5.9322182   5.8929483
   5.9200806   5.8917770   5.9080275   5.9195629   5.9143547   5.9220747
   5.8818362   5.9047695   5.8868657   5.9140139   5.9036636   5.9272208
   5.9104706   5.9294874   5.8909485   5.8955588   5.8883421   5.8912068
   5.9076409   5.9320676   5.8897382   5.9197711   6.2602425   6.2513932
   6.2513252   6.2565620   6.2453471   6.2426853   6.2507626   6.2463078
   6.2482207   6.2492101   6.2502752   6.2503696   6.2420747   6.2512751
   6.2477856   6.2504001   6.2547397   6.2510381   6.2447461   6.2537354
   6.2585003   6.2514542   6.2595032   6.2573472   5.4566285   5.4622301
   5.4744265   5.4562333   5.4641050   5.4521930   5.4515464   5.4653513
   5.4574322   5.4306194   5.4776964   5.4451774   5.4596554   5.4600159
   5.4619298   5.4468062   5.4615155   5.4420159   5.4577121   5.4319000
   5.4629948   5.4617169   5.4736395   5.4509084   5.4737181   5.4585670
   5.4364085   5.4628696   6.2569963   6.2439964   6.2513122   6.2509125
   5.9244327   5.8760185   5.9221732   5.8688283   5.8818205   5.8775219
   5.8994979   5.8924269   5.9299745   5.8955523   5.9330048   5.9072348
   5.9175173   5.8756206   5.9236058   5.8812727   5.9220427   5.9250083
   5.9153083   5.9175206
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1229408  -0.0006186  -0.1597436   0.0012780  -0.0025352  -0.0591923
  -0.0029062  -0.0673151  -0.0681553  -0.0628688  -0.0198935  -0.0533710
  -0.0003119  -0.0284717  -0.0021293  -0.0194902  -0.0095991  -0.0759628
  -0.0055339  -0.0554066  -0.0121585   0.0018184  -0.0153451  -0.0007449
  -0.0450668  -0.0009874  -0.0986318  -0.0007476  -0.0004516   0.0002828
  -0.0003983   0.0004091   0.0016751   0.0009609   0.0013718   0.0012506
   0.0000034   0.0018204   0.0002868   0.0026130  -0.0003655   0.0013414
  -0.0001660   0.0018512  -0.0005569   0.0005377  -0.0004649   0.0002217
   0.0011331  -0.0001243   0.0009847  -0.0005142  -0.0001525   0.0007080
  -0.0002639   0.0011689  -0.0002922  -0.0005088  -0.0005660  -0.0004674
   0.0014265  -0.0002631   0.0013674  -0.0004840   0.0009845  -0.0000387
   0.0006491  -0.0004953   0.0004436   0.0015054   0.0012083   0.0012373
   0.0012582  -0.0003448   0.0011175  -0.0002790   0.0002843   0.0066750
   0.0004338   0.0064107   0.0057103   0.0058244   0.0041774   0.0056172
   0.0002038   0.0036269   0.0004460   0.0034302   0.0001556   0.0071555
   0.0001647   0.0065000   0.0008902  -0.0002256   0.0008394  -0.0002128
   0.0063173   0.0003682   0.0077459   0.0000915   1.4052795   3.2725491
   1.2852294   1.3050259   0.7562811   1.7391420   1.3929414   1.7255166
   1.8275155   4.2074108   0.8436369   1.8059213   1.6086650   0.8287474
   1.5110015   1.3565263   0.8425829   4.2097304   3.7299347   4.2086882
   1.3733065   1.2854725  -1.3415983   1.3391100  -0.0112832  -0.2311000
  -0.0097754  -0.2277535  -0.1965877  -0.2653000  -0.2338937  -0.2779177
  -0.0067379  -0.1378270  -0.0036595  -0.1488893  -0.0630174  -0.2419665
  -0.0723175  -0.2565263  -0.0801756  -0.0005459  -0.0814412   0.0015673
  -0.2510743  -0.0012040  -0.2055185  -0.0020505   0.1708764  -0.1991849
  -0.3989755  -0.4444082  -0.2927238   0.2280306   0.2004340   0.1886584
  -0.0176611   0.0004215  -0.0071325  -0.0186138  -0.0236687  -0.0237459
  -0.0232275  -0.0096779  -0.0233748   0.0589274  -0.0261268  -0.0252087
  -0.0258095  -0.0182841  -0.0422387  -0.0252819  -0.0149124   0.0819767
   0.0143088   0.0677475  -0.0122050  -0.0255310   0.0164940  -0.0122243
  -0.0188652   0.0162208  -0.0223150  -0.0261616  -0.0006141  -0.0238358
  -0.0294832  -0.0189779  -0.0221928   0.1097911  -0.0124431  -0.0416857
  -0.0253423  -0.0044288  -0.0172705  -0.0360878  -0.0213049   0.0865964
   0.0153906   0.0836200  -0.0151246  -0.0147772   0.0239517  -0.0123107
  -0.0400057  -0.0144433  -0.0347006  -0.0141152  -0.0251388  -0.0358970
  -0.0554584  -0.0357327  -0.0493157   0.1415581  -0.0014887  -0.0298519
  -0.0591461  -0.0153435  -0.0886503  -0.0756339  -0.0038716   0.1187687
  -0.0171887   0.1440431  -0.0623061  -0.0543737   0.0654567  -0.0267316
   0.0016915  -0.0066424  -0.0231714  -0.0530480  -0.0116047  -0.0324031
  -0.0589930  -0.0184194  -0.0219715   0.0850490  -0.0184110  -0.0394524
  -0.0346367  -0.0128338  -0.0214010  -0.0394018  -0.0080481   0.0842463
   0.0136903   0.0933483   0.0077417  -0.0013354   0.0234867  -0.0139292
   1.2793186   1.2233107   1.6612026   1.5486072   0.1984409  -0.2179352
  -0.1715988  -0.1362531  -0.3102084  -0.2409271  -0.3059705  -0.2687992
  -0.0069276   0.0048425  -0.0039683  -0.0057246   0.0030868   0.0220338
  -0.0085924   0.0139825   0.0102378   0.0177129   0.0171480   0.0205660
  -0.0003999   0.0148159  -0.0038165   0.0142480  -0.0082305   0.0295821
  -0.0101859   0.0212935  -0.0006406  -0.0005545  -0.0006023  -0.0012871
   0.0007135  -0.0092922   0.0025012   0.0064836  -0.0026634  -0.0046865
  -0.0035971  -0.0020104   0.0003101  -0.0085174  -0.0032690  -0.0032114
  -0.0025247   0.0002120  -0.0001039  -0.0012268   0.0005590  -0.0444332
   0.0011767  -0.0488731  -0.0312031  -0.0506423  -0.0474874  -0.0574949
  -0.0005272  -0.0319807  -0.0005678  -0.0296171  -0.0054249  -0.0591520
  -0.0050833  -0.0629196  -0.0122091  -0.0014756  -0.0114737   0.0020753
  -0.0617368   0.0006456  -0.0529042   0.0009603   0.0010006  -0.0477027
   0.0018674  -0.0569184   0.0045387  -0.0097710   0.0028724  -0.0061685
  -0.0540731  -0.0032147  -0.0530363  -0.0004669  -0.0209960   0.0008343
  -0.0284761  -0.0006886  -0.0524679  -0.0467459  -0.0505264  -0.0422267
  -0.0597434   0.0015551  -0.0524888   0.0025813  -0.0123852   0.0281605
  -0.0052571   0.0286916  -0.0058219  -0.0011133   0.0006941  -0.0021447
   0.0285447   0.0071078   0.0298176  -0.0119717   0.0183430  -0.0043242
   0.0210384   0.0030113   0.0300574   0.0327099   0.0313336   0.0269123
   0.0218629  -0.0081194   0.0319049  -0.0091355  -0.0056238  -0.0031010
   0.0030340  -0.0021228   0.0037878   0.0001602   0.0023434  -0.0050068
   0.0079283   0.0033203   0.0050356   0.0077744   0.0057695  -0.0080436
   0.0066576  -0.0002429   0.0003938   0.0043088   0.0045528   0.0047140
   0.0002519   0.0020110   0.0034524   0.0003540  -0.0023637   0.0003019
  -0.0016008   0.0073532   0.0301285  -0.0070519   0.0207226   0.0058514
   0.0018574  -0.1256383   0.0000428  -0.1298910  -0.1044299  -0.1161468
  -0.0806113  -0.1124055  -0.0007672  -0.0646530   0.0001133  -0.0576829
  -0.0060555  -0.1418468  -0.0051585  -0.1232445  -0.0169340   0.0041008
  -0.0215344   0.0034131
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1837.85 TCPU     1813.68
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1847.34 TCPU     1823.08
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1849.63 TCPU     1825.35
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980333270   1455.9980043523
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1854.41 TCPU     1830.10
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  75 ETOT(AU) -4.791873290705E+04 DETOT -6.76E-04 tst  2.17E-03 PX  1.43E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1855.55 TCPU     1831.24
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1860.70 TCPU     1836.30
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2118041E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4054532E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7821 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1968289E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1433344E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4763 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1860.70 TCPU     1836.31
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1860.85 TCPU     1836.45
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1861.80 TCPU     1837.39
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1861.80 TCPU     1837.39
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8669618   5.9205755   5.8678252   5.9272543   5.9941070   5.9705518
   6.0015021   5.9752112   5.9784313   5.9764063   5.9827400   5.9792245
   5.9991234   5.9833614   6.0038680   5.9792206   5.9992790   5.9741068
   5.9930826   5.9782370   5.9886249   6.0008206   5.9933692   5.9918439
   5.9753822   5.9972448   5.9679938   6.0018310   0.9124446   0.8643288
   0.9026330   0.8855584   0.8680964   0.8571375   0.8623415   0.8655430
   0.9002564   0.8945276   0.8960791   0.8849362   0.8750574   0.8644085
   0.8819506   0.8603713   0.8911663   0.9068539   0.8977645   0.8963223
   0.8820228   0.9006629   0.8726320   0.9154975   0.9101483   0.8604811
   0.8925635   0.8662970   0.8781332   0.8883083   0.8968081   0.8885503
   0.8443992   0.8616036   0.8506853   0.8737735   0.8769701   0.8922630
   0.8870181   0.8974807   0.8524666   0.8521852   0.8420295   0.8510519
   0.8805579   0.9074956   0.8556600   0.8942639   0.8577662   0.8398983
   0.8536265   0.8363658   0.8667015   0.8698770   0.8892275   0.8822847
   0.8944042   0.8831675   0.8793992   0.8839366   0.8981287   0.8699487
   0.9040702   0.8657848   0.8870414   0.8864342   0.8905554   0.8949175
   0.8371116   0.8555309   0.8360631   0.8566990  24.8907488  24.8169605
  24.8747092  24.8869447  24.9320919  24.9357328  24.8824747  24.9245626
  24.9401572  24.7125803  24.9304496  24.9362689  24.9196052  24.9520545
  24.8927074  24.8720639  24.9441213  24.7080664  24.8807783  24.7106272
  24.8895993  24.8801120  24.8673924  24.8815300   7.1862748   7.1291568
   7.1858080   7.1130021   7.1196499   7.1067187   7.1192297   7.0970807
   7.1853969   7.1508998   7.1820460   7.1599857   7.1578659   7.1059742
   7.1565584   7.1070471   7.1612357   7.1798719   7.1556473   7.1920363
   7.1184918   7.1932640   7.1252216   7.1843861   8.6666662   8.6798728
   8.6197301   8.6110682   8.6503234   8.6445678   8.6759704   8.6672086
   8.3897263   8.4287288   8.4044959   8.3999201   8.4182769   8.4567058
   8.4549515   8.4590593   8.4535074   8.4631674   8.4238342   8.4516326
   8.4614683   8.4331717   8.4459116   8.4433389   8.4241828   8.4627027
   8.4566291   8.4633240   8.3842837   8.4039129   8.4004014   8.3877711
   8.4051490   8.4480349   8.4192699   8.4164921   8.4466710   8.4708315
   8.4492315   8.4707448   8.4751017   8.4858873   8.4403620   8.4700090
   8.4751744   8.4417932   8.4544895   8.4418672   8.4424805   8.4917906
   8.4970072   8.4839004   8.4100818   8.4156012   8.4170255   8.4111095
   8.4662866   8.5005044   8.4790535   8.4775554   8.4875513   8.5210840
   8.4992898   8.5179620   8.5268876   8.5276182   8.4903293   8.5311700
   8.5163233   8.4851061   8.4846666   8.4858576   8.4984927   8.5366789
   8.5357567   8.5268910   8.4583012   8.4634208   8.4842811   8.4711557
   8.4359952   8.4767085   8.4578001   8.4439115   8.4722697   8.4980298
   8.4714412   8.5003490   8.5012967   8.5050210   8.4647628   8.4928434
   8.4989231   8.4726632   8.4934178   8.4711587   8.4643661   8.5089761
   8.5034787   8.5016969   8.4431314   8.4546010   8.4634871   8.4475512
   8.3571205   8.3583960   8.1115339   8.1868803   9.4493131   9.4456957
   9.4648828   9.4781831   9.4299982   9.4115125   9.3956827   9.4096175
   5.4434874   5.4724011   5.4610631   5.4617133   6.2480961   6.2445561
   6.2466984   6.2478936   6.2429629   6.2418195   6.2431478   6.2446954
   6.2344522   6.2441125   6.2402945   6.2384241   6.2385942   6.2457267
   6.2430108   6.2485275   6.2436895   6.2441308   6.2387042   6.2402205
   5.4514617   5.4515451   5.4664794   5.4687209   5.4502898   5.4704798
   5.4336405   5.4434596   5.4596691   5.4506942   5.4587874   5.4377217
   5.4538899   5.4692066   5.4580647   5.4621918   5.8968844   5.8583805
   5.8951419   5.8663405   5.8534074   5.8515960   5.8542903   5.8582237
   5.8921436   5.8799593   5.8911742   5.8728296   5.8727626   5.8525354
   5.8772709   5.8513860   5.8807427   5.8974150   5.8904861   5.8863620
   5.8592429   5.8932345   5.8579082   5.8965262   5.9321762   5.8929388
   5.9201581   5.8918960   5.9081596   5.9193371   5.9144125   5.9218440
   5.8818830   5.9047181   5.8868679   5.9139287   5.9039567   5.9271627
   5.9107335   5.9293748   5.8909082   5.8956594   5.8883115   5.8913836
   5.9075563   5.9319555   5.8898060   5.9197563   6.2602029   6.2513990
   6.2513058   6.2565063   6.2453781   6.2427309   6.2507337   6.2463147
   6.2482131   6.2492294   6.2502848   6.2503435   6.2420735   6.2512876
   6.2477187   6.2504013   6.2547538   6.2510253   6.2447861   6.2537299
   6.2584991   6.2515083   6.2595306   6.2573634   5.4565700   5.4622279
   5.4744073   5.4562533   5.4641590   5.4521817   5.4515718   5.4652910
   5.4574627   5.4307602   5.4776359   5.4453990   5.4596647   5.4600381
   5.4619015   5.4467976   5.4613896   5.4420370   5.4574966   5.4319303
   5.4629636   5.4616815   5.4736665   5.4509961   5.4737440   5.4584091
   5.4363926   5.4626748   6.2569156   6.2439937   6.2512927   6.2508921
   5.9243204   5.8759982   5.9221131   5.8689112   5.8821555   5.8775444
   5.8995716   5.8922499   5.9299486   5.8961261   5.9329349   5.9077613
   5.9174425   5.8757599   5.9233943   5.8812342   5.9215447   5.9250334
   5.9147941   5.9175585
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1230492  -0.0005777  -0.1598900   0.0013271  -0.0025646  -0.0592382
  -0.0029602  -0.0671630  -0.0675195  -0.0628181  -0.0197661  -0.0534312
  -0.0003798  -0.0277483  -0.0021673  -0.0189634  -0.0098419  -0.0757792
  -0.0057056  -0.0553798  -0.0124882   0.0017756  -0.0159107  -0.0007487
  -0.0451634  -0.0010248  -0.0985483  -0.0007949  -0.0004497   0.0002869
  -0.0003992   0.0004127   0.0016932   0.0009628   0.0013672   0.0012498
  -0.0000009   0.0018139   0.0002907   0.0025950  -0.0003650   0.0013394
  -0.0001597   0.0018489  -0.0005368   0.0005351  -0.0004680   0.0002224
   0.0011362  -0.0001211   0.0009884  -0.0005164  -0.0001544   0.0007160
  -0.0002665   0.0011725  -0.0002902  -0.0005100  -0.0005652  -0.0004652
   0.0014256  -0.0002661   0.0013631  -0.0004923   0.0009883  -0.0000419
   0.0006421  -0.0005004   0.0004477   0.0014952   0.0012086   0.0012274
   0.0012590  -0.0003465   0.0011202  -0.0002799   0.0002870   0.0066787
   0.0004367   0.0064099   0.0056701   0.0058290   0.0041503   0.0056162
   0.0002019   0.0035712   0.0004473   0.0033766   0.0001655   0.0071464
   0.0001727   0.0064926   0.0009232  -0.0002223   0.0008757  -0.0002117
   0.0063227   0.0003655   0.0077565   0.0000870   1.4052236   3.2729245
   1.2845763   1.3052536   0.7553160   1.7391026   1.3930875   1.7256884
   1.8274541   4.2074846   0.8428146   1.8062952   1.6087526   0.8289742
   1.5125241   1.3564365   0.8424590   4.2096463   3.7293541   4.2087036
   1.3733583   1.2854828  -1.3411484   1.3390172  -0.0116466  -0.2308953
  -0.0101154  -0.2276565  -0.1961657  -0.2653236  -0.2330363  -0.2777890
  -0.0069590  -0.1354218  -0.0039671  -0.1463364  -0.0647299  -0.2423017
  -0.0741510  -0.2567249  -0.0829436  -0.0005645  -0.0840264   0.0015258
  -0.2507885  -0.0012721  -0.2054621  -0.0020986   0.1710589  -0.2017220
  -0.3988868  -0.4438681  -0.2929122   0.2276132   0.2024722   0.1886718
  -0.0176610   0.0004472  -0.0070946  -0.0185766  -0.0235751  -0.0237571
  -0.0232222  -0.0096980  -0.0234007   0.0591438  -0.0261986  -0.0250732
  -0.0257780  -0.0182572  -0.0421229  -0.0252653  -0.0148995   0.0818001
   0.0140476   0.0677362  -0.0122393  -0.0255341   0.0164850  -0.0122571
  -0.0188809   0.0162091  -0.0223147  -0.0261363  -0.0005510  -0.0237756
  -0.0294242  -0.0189092  -0.0221620   0.1095759  -0.0124214  -0.0415563
  -0.0253555  -0.0044372  -0.0173182  -0.0360856  -0.0213299   0.0865831
   0.0153204   0.0837383  -0.0151287  -0.0147994   0.0239153  -0.0122843
  -0.0401101  -0.0146356  -0.0347021  -0.0141328  -0.0251753  -0.0359052
  -0.0557078  -0.0358648  -0.0493523   0.1414716  -0.0014080  -0.0298283
  -0.0589110  -0.0152868  -0.0883825  -0.0756675  -0.0038232   0.1184957
  -0.0175965   0.1440168  -0.0621474  -0.0543385   0.0653565  -0.0266917
   0.0017127  -0.0066692  -0.0231508  -0.0528944  -0.0116140  -0.0323792
  -0.0589521  -0.0183729  -0.0218942   0.0850494  -0.0184711  -0.0393366
  -0.0346747  -0.0128980  -0.0212127  -0.0393582  -0.0080034   0.0843700
   0.0135108   0.0933244   0.0076850  -0.0013261   0.0234275  -0.0139821
   1.2800082   1.2239708   1.6610361   1.5489236   0.1982519  -0.2175171
  -0.1716873  -0.1358323  -0.3106666  -0.2408417  -0.3058442  -0.2688876
  -0.0069120   0.0048787  -0.0039739  -0.0057132   0.0030889   0.0220307
  -0.0085833   0.0140355   0.0101993   0.0177381   0.0170101   0.0205606
  -0.0004286   0.0146525  -0.0038240   0.0140679  -0.0081925   0.0295803
  -0.0101245   0.0212947  -0.0004957  -0.0005747  -0.0005441  -0.0012845
   0.0007019  -0.0092768   0.0025080   0.0064926  -0.0026294  -0.0046947
  -0.0035942  -0.0020064   0.0003231  -0.0085048  -0.0032561  -0.0032094
  -0.0025504   0.0002157  -0.0000866  -0.0012369   0.0005143  -0.0444312
   0.0011315  -0.0488912  -0.0311313  -0.0506641  -0.0472476  -0.0574754
  -0.0005200  -0.0314484  -0.0006078  -0.0291978  -0.0055929  -0.0591474
  -0.0052393  -0.0629026  -0.0126370  -0.0014420  -0.0117799   0.0020631
  -0.0617331   0.0006652  -0.0529653   0.0009873   0.0010298  -0.0477933
   0.0019024  -0.0569506   0.0044804  -0.0100564   0.0028581  -0.0064736
  -0.0540785  -0.0033317  -0.0529890  -0.0005242  -0.0206668   0.0008140
  -0.0279668  -0.0006688  -0.0525282  -0.0464306  -0.0505174  -0.0419153
  -0.0597260   0.0015280  -0.0525301   0.0025497  -0.0124101   0.0282488
  -0.0052929   0.0287055  -0.0057897  -0.0009832   0.0007043  -0.0019940
   0.0285581   0.0071189   0.0297929  -0.0119328   0.0181047  -0.0043255
   0.0208029   0.0029803   0.0300932   0.0325470   0.0312981   0.0267812
   0.0219197  -0.0081139   0.0319235  -0.0091215  -0.0056194  -0.0030928
   0.0030225  -0.0021307   0.0037971   0.0001629   0.0023548  -0.0050057
   0.0079402   0.0033360   0.0050515   0.0078100   0.0057642  -0.0080482
   0.0066451  -0.0002527   0.0003726   0.0043285   0.0045527   0.0047175
   0.0002684   0.0020227   0.0034559   0.0003472  -0.0023626   0.0002923
  -0.0016062   0.0073454   0.0301473  -0.0071226   0.0207806   0.0058143
   0.0018084  -0.1256880  -0.0000296  -0.1298373  -0.1035878  -0.1162136
  -0.0800828  -0.1124125  -0.0007450  -0.0635137   0.0000707  -0.0566591
  -0.0062767  -0.1416444  -0.0053408  -0.1231127  -0.0175911   0.0040275
  -0.0222688   0.0033890
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1861.87 TCPU     1837.45
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1871.36 TCPU     1846.85
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1873.65 TCPU     1849.12
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980333053   1455.9980043750
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1878.43 TCPU     1853.87
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  76 ETOT(AU) -4.791873356871E+04 DETOT -6.62E-04 tst  2.05E-03 PX  1.40E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1879.57 TCPU     1855.01
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1884.71 TCPU     1860.06
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2118957E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4052442E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7790 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1970111E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1448108E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4754 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1884.72 TCPU     1860.06
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1884.87 TCPU     1860.21
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1885.80 TCPU     1861.14
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1885.80 TCPU     1861.14
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8670154   5.9205910   5.8678754   5.9272505   5.9940864   5.9705840
   6.0014500   5.9752442   5.9785759   5.9763963   5.9828121   5.9792005
   5.9990721   5.9836228   6.0037915   5.9794900   5.9991259   5.9741171
   5.9929997   5.9782274   5.9884350   6.0008621   5.9930766   5.9918822
   5.9753784   5.9972481   5.9680326   6.0018090   0.9123453   0.8643906
   0.9026191   0.8854965   0.8682007   0.8571484   0.8624522   0.8655283
   0.9002372   0.8947386   0.8960191   0.8851947   0.8749437   0.8643898
   0.8818062   0.8603642   0.8909426   0.9068511   0.8974930   0.8963704
   0.8820038   0.9007309   0.8726851   0.9154537   0.9100805   0.8604573
   0.8926329   0.8663674   0.8782107   0.8880370   0.8968116   0.8882849
   0.8443833   0.8615055   0.8506798   0.8735791   0.8772614   0.8922463
   0.8872681   0.8974008   0.8524429   0.8522954   0.8420690   0.8511720
   0.8804767   0.9073779   0.8557306   0.8942754   0.8577397   0.8399157
   0.8536266   0.8363935   0.8668541   0.8699080   0.8892729   0.8822387
   0.8944240   0.8834672   0.8794111   0.8842111   0.8980542   0.8699940
   0.9039365   0.8657820   0.8867967   0.8864263   0.8902861   0.8948978
   0.8370978   0.8555250   0.8360751   0.8566827  24.8907130  24.8169699
  24.8746592  24.8868499  24.9320663  24.9356406  24.8824089  24.9246127
  24.9401193  24.7125558  24.9304862  24.9363367  24.9195614  24.9519140
  24.8928508  24.8720590  24.9440152  24.7081526  24.8807310  24.7106150
  24.8894665  24.8800869  24.8674529  24.8814648   7.1861821   7.1291521
   7.1856952   7.1130912   7.1198690   7.1067004   7.1194934   7.0971113
   7.1852826   7.1515086   7.1819711   7.1605286   7.1574146   7.1059098
   7.1560970   7.1069965   7.1606386   7.1799038   7.1551072   7.1920403
   7.1185594   7.1932138   7.1252191   7.1844049   8.6666788   8.6793512
   8.6197315   8.6112638   8.6502466   8.6445854   8.6762007   8.6672216
   8.3897242   8.4287045   8.4044776   8.3999658   8.4183518   8.4567185
   8.4548873   8.4590107   8.4535197   8.4632205   8.4238108   8.4517727
   8.4615199   8.4332429   8.4460287   8.4433616   8.4241941   8.4628040
   8.4564804   8.4633141   8.3843821   8.4038810   8.4003868   8.3877859
   8.4051955   8.4480335   8.4192454   8.4165190   8.4466747   8.4708079
   8.4492566   8.4707388   8.4751600   8.4859476   8.4403550   8.4701461
   8.4752015   8.4418054   8.4545198   8.4419084   8.4425176   8.4917849
   8.4969342   8.4838945   8.4101763   8.4156018   8.4169959   8.4110895
   8.4662878   8.5004416   8.4790396   8.4775703   8.4875428   8.5210860
   8.4991092   8.5179620   8.5268662   8.5276371   8.4903593   8.5311574
   8.5164403   8.4852572   8.4848762   8.4858709   8.4985544   8.5368033
   8.5356780   8.5268989   8.4584895   8.4634685   8.4842302   8.4711926
   8.4360805   8.4767067   8.4577830   8.4440095   8.4722771   8.4980773
   8.4715206   8.5004371   8.5013274   8.5050468   8.4647527   8.4929491
   8.4988617   8.4726677   8.4935356   8.4711983   8.4643908   8.5089514
   8.5034711   8.5016784   8.4431796   8.4546078   8.4634223   8.4475274
   8.3565796   8.3580934   8.1116738   8.1866398   9.4492795   9.4460936
   9.4648119   9.4781228   9.4296097   9.4115554   9.3958041   9.4098403
   5.4435047   5.4723924   5.4610930   5.4616765   6.2481336   6.2445937
   6.2467311   6.2479163   6.2429945   6.2418303   6.2431689   6.2447059
   6.2344747   6.2440614   6.2403101   6.2383742   6.2386183   6.2457144
   6.2430123   6.2485136   6.2437558   6.2440635   6.2387516   6.2402280
   5.4514923   5.4515108   5.4664517   5.4687245   5.4504932   5.4704740
   5.4338265   5.4434104   5.4596493   5.4507071   5.4587188   5.4378096
   5.4538969   5.4691483   5.4580915   5.4621740   5.8967708   5.8584125
   5.8950763   5.8663225   5.8535387   5.8515701   5.8544130   5.8581329
   5.8920751   5.8802469   5.8910580   5.8731571   5.8726897   5.8525616
   5.8771629   5.8513869   5.8804758   5.8974774   5.8901948   5.8864537
   5.8592961   5.8932805   5.8579701   5.8965217   5.9321350   5.8929303
   5.9202339   5.8920132   5.9082896   5.9191165   5.9144698   5.9216185
   5.8819296   5.9046664   5.8868697   5.9138433   5.9042432   5.9271044
   5.9109897   5.9292629   5.8908687   5.8957595   5.8882815   5.8915604
   5.9074739   5.9318445   5.8898738   5.9197405   6.2601635   6.2514047
   6.2512867   6.2564506   6.2454086   6.2427765   6.2507050   6.2463209
   6.2482058   6.2492487   6.2502945   6.2503164   6.2420718   6.2513003
   6.2476527   6.2504028   6.2547677   6.2510124   6.2448257   6.2537241
   6.2584978   6.2515619   6.2595578   6.2573795   5.4565119   5.4622265
   5.4743877   5.4562742   5.4642132   5.4521710   5.4515977   5.4652320
   5.4574925   5.4308982   5.4775755   5.4456179   5.4596738   5.4600599
   5.4618733   5.4467891   5.4612663   5.4420592   5.4572848   5.4319605
   5.4629329   5.4616470   5.4736929   5.4510833   5.4737698   5.4582534
   5.4363774   5.4624842   6.2568358   6.2439909   6.2512736   6.2508719
   5.9242072   5.8759789   5.9220516   5.8689944   5.8824894   5.8775675
   5.8996473   5.8920754   5.9299214   5.8966864   5.9328632   5.9082742
   5.9173661   5.8758968   5.9231839   5.8811960   5.9210586   5.9250585
   5.9142929   5.9175966
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1231583  -0.0005391  -0.1600285   0.0013733  -0.0025946  -0.0592843
  -0.0030157  -0.0670117  -0.0668866  -0.0627645  -0.0196425  -0.0534941
  -0.0004473  -0.0270414  -0.0022065  -0.0184550  -0.0100833  -0.0755971
  -0.0058756  -0.0553569  -0.0128104   0.0017340  -0.0164658  -0.0007520
  -0.0452649  -0.0010610  -0.0984603  -0.0008407  -0.0004477   0.0002909
  -0.0004002   0.0004161   0.0017110   0.0009647   0.0013625   0.0012488
  -0.0000052   0.0018060   0.0002947   0.0025756  -0.0003642   0.0013375
  -0.0001531   0.0018464  -0.0005154   0.0005325  -0.0004696   0.0002231
   0.0011392  -0.0001178   0.0009921  -0.0005185  -0.0001563   0.0007239
  -0.0002690   0.0011758  -0.0002882  -0.0005100  -0.0005644  -0.0004618
   0.0014248  -0.0002688   0.0013587  -0.0005002   0.0009911  -0.0000450
   0.0006343  -0.0005054   0.0004518   0.0014849   0.0012089   0.0012173
   0.0012596  -0.0003482   0.0011228  -0.0002807   0.0002898   0.0066823
   0.0004397   0.0064090   0.0056296   0.0058335   0.0041232   0.0056153
   0.0002001   0.0035151   0.0004488   0.0033229   0.0001756   0.0071373
   0.0001811   0.0064851   0.0009566  -0.0002189   0.0009124  -0.0002106
   0.0063281   0.0003630   0.0077666   0.0000827   1.4051645   3.2733093
   1.2839387   1.3054493   0.7543502   1.7390640   1.3932250   1.7258665
   1.8273936   4.2075573   0.8420031   1.8066779   1.6088408   0.8291912
   1.5140676   1.3563520   0.8423344   4.2095624   3.7287818   4.2087191
   1.3733871   1.2854938  -1.3407069   1.3389223  -0.0120166  -0.2306909
  -0.0104611  -0.2275603  -0.1957392  -0.2653515  -0.2321744  -0.2776598
  -0.0071906  -0.1330637  -0.0042832  -0.1438264  -0.0664373  -0.2426344
  -0.0759781  -0.2569190  -0.0856593  -0.0005823  -0.0865594   0.0014849
  -0.2505019  -0.0013413  -0.2054116  -0.0021481   0.1712422  -0.2042558
  -0.3987982  -0.4433244  -0.2930989   0.2272047   0.2044650   0.1886803
  -0.0176603   0.0004778  -0.0070575  -0.0185400  -0.0234792  -0.0237677
  -0.0232179  -0.0097185  -0.0234266   0.0593590  -0.0262708  -0.0249397
  -0.0257467  -0.0182305  -0.0420057  -0.0252497  -0.0148863   0.0816257
   0.0137902   0.0677252  -0.0122735  -0.0255368   0.0164773  -0.0122892
  -0.0188962   0.0162001  -0.0223153  -0.0261103  -0.0004886  -0.0237150
  -0.0293659  -0.0188382  -0.0221321   0.1093607  -0.0124009  -0.0414215
  -0.0253695  -0.0044452  -0.0173666  -0.0360822  -0.0213551   0.0865690
   0.0152512   0.0838575  -0.0151331  -0.0148215   0.0238803  -0.0122577
  -0.0402157  -0.0148285  -0.0347041  -0.0141492  -0.0252108  -0.0359131
  -0.0559621  -0.0359943  -0.0493897   0.1413848  -0.0013287  -0.0298037
  -0.0586732  -0.0152277  -0.0881089  -0.0757015  -0.0037754   0.1182220
  -0.0179970   0.1439893  -0.0619872  -0.0543021   0.0652571  -0.0266520
   0.0017348  -0.0066942  -0.0231309  -0.0527349  -0.0116230  -0.0323558
  -0.0589039  -0.0183249  -0.0218162   0.0850503  -0.0185320  -0.0392155
  -0.0347130  -0.0129630  -0.0210274  -0.0393146  -0.0079584   0.0844943
   0.0133305   0.0932997   0.0076288  -0.0013172   0.0233690  -0.0140357
   1.2807040   1.2246273   1.6608662   1.5492414   0.1980696  -0.2170706
  -0.1717757  -0.1354227  -0.3111332  -0.2407541  -0.3057148  -0.2689574
  -0.0068958   0.0049147  -0.0039796  -0.0057016   0.0030912   0.0220267
  -0.0085744   0.0140870   0.0101583   0.0177634   0.0168696   0.0205548
  -0.0004561   0.0144830  -0.0038308   0.0138832  -0.0081529   0.0295773
  -0.0100608   0.0212937  -0.0003477  -0.0005931  -0.0004806  -0.0012817
   0.0006909  -0.0092613   0.0025151   0.0064991  -0.0025943  -0.0047031
  -0.0035916  -0.0020025   0.0003361  -0.0084919  -0.0032432  -0.0032072
  -0.0025756   0.0002195  -0.0000691  -0.0012469   0.0004688  -0.0444284
   0.0010858  -0.0489072  -0.0310576  -0.0506866  -0.0470052  -0.0574547
  -0.0005151  -0.0309196  -0.0006491  -0.0287802  -0.0057611  -0.0591418
  -0.0053977  -0.0628834  -0.0130603  -0.0014085  -0.0120830   0.0020509
  -0.0617273   0.0006832  -0.0530259   0.0010127   0.0010576  -0.0478834
   0.0019355  -0.0569800   0.0044227  -0.0103412   0.0028439  -0.0067800
  -0.0540827  -0.0034513  -0.0529404  -0.0005852  -0.0203406   0.0007931
  -0.0274611  -0.0006509  -0.0525882  -0.0461141  -0.0505083  -0.0416020
  -0.0597062   0.0015006  -0.0525697   0.0025172  -0.0124328   0.0283362
  -0.0053270   0.0287179  -0.0057577  -0.0008485   0.0007146  -0.0018378
   0.0285693   0.0071328   0.0297668  -0.0118894   0.0178602  -0.0043260
   0.0205636   0.0029506   0.0301289   0.0323820   0.0312625   0.0266468
   0.0219745  -0.0081084   0.0319403  -0.0091071  -0.0056149  -0.0030848
   0.0030113  -0.0021387   0.0038066   0.0001657   0.0023670  -0.0050046
   0.0079519   0.0033520   0.0050671   0.0078452   0.0057585  -0.0080527
   0.0066319  -0.0002622   0.0003512   0.0043467   0.0045522   0.0047210
   0.0002840   0.0020340   0.0034594   0.0003402  -0.0023612   0.0002822
  -0.0016116   0.0073362   0.0301634  -0.0071911   0.0208378   0.0057786
   0.0017580  -0.1257347  -0.0001033  -0.1297803  -0.1027430  -0.1162769
  -0.0795546  -0.1124212  -0.0007258  -0.0623790   0.0000264  -0.0556444
  -0.0065020  -0.1414411  -0.0055282  -0.1229818  -0.0182494   0.0039550
  -0.0230046   0.0033651
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1885.87 TCPU     1861.19
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1895.35 TCPU     1870.59
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1897.64 TCPU     1872.86
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980332847   1455.9980043976
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1902.42 TCPU     1877.61
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  77 ETOT(AU) -4.791873421585E+04 DETOT -6.47E-04 tst  1.91E-03 PX  1.37E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1903.56 TCPU     1878.75
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1908.67 TCPU     1883.78
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2119876E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4050384E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7760 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1971906E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1462555E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4744 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1908.67 TCPU     1883.79
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1908.82 TCPU     1883.93
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1909.75 TCPU     1884.86
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1909.76 TCPU     1884.86
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8670686   5.9206065   5.8679259   5.9272463   5.9940654   5.9706164
   6.0013972   5.9752775   5.9787203   5.9763868   5.9828844   5.9791763
   5.9990206   5.9838779   6.0037152   5.9797547   5.9989734   5.9741275
   5.9929165   5.9782179   5.9882480   6.0009028   5.9927890   5.9919193
   5.9753741   5.9972509   5.9680716   6.0017870   0.9122463   0.8644521
   0.9026043   0.8854358   0.8683048   0.8571597   0.8625625   0.8655128
   0.9002170   0.8949456   0.8959586   0.8854486   0.8748315   0.8643716
   0.8816624   0.8603571   0.8907242   0.9068484   0.8972278   0.8964179
   0.8819851   0.9007981   0.8727380   0.9154104   0.9100136   0.8604346
   0.8927015   0.8664369   0.8782876   0.8877710   0.8968154   0.8880247
   0.8443681   0.8614077   0.8506741   0.8733856   0.8775475   0.8922288
   0.8875138   0.8973202   0.8524192   0.8524048   0.8421082   0.8512924
   0.8803968   0.9072607   0.8558010   0.8942858   0.8577124   0.8399331
   0.8536259   0.8364209   0.8670068   0.8699394   0.8893190   0.8821930
   0.8944427   0.8837623   0.8794214   0.8844803   0.8979794   0.8700386
   0.9038032   0.8657790   0.8865556   0.8864189   0.8900209   0.8948788
   0.8370835   0.8555193   0.8360879   0.8566665  24.8906776  24.8169794
  24.8746099  24.8867535  24.9320423  24.9355502  24.8823442  24.9246622
  24.9400823  24.7125319  24.9305243  24.9364026  24.9195192  24.9517738
  24.8929933  24.8720542  24.9439092  24.7082383  24.8806845  24.7106031
  24.8893351  24.8800619  24.8675130  24.8814002   7.1860875   7.1291488
   7.1855816   7.1131799   7.1200885   7.1066815   7.1197572   7.0971416
   7.1851662   7.1521002   7.1818933   7.1610546   7.1569669   7.1058465
   7.1556395   7.1069466   7.1600659   7.1799347   7.1545909   7.1920443
   7.1186262   7.1931639   7.1252167   7.1844226   8.6666910   8.6788316
   8.6197332   8.6114570   8.6501704   8.6446014   8.6764241   8.6672339
   8.3897215   8.4286819   8.4044594   8.4000106   8.4184269   8.4567313
   8.4548238   8.4589639   8.4535315   8.4632708   8.4237867   8.4519094
   8.4615698   8.4333124   8.4461454   8.4433840   8.4242078   8.4629047
   8.4563363   8.4633045   8.3844785   8.4038499   8.4003725   8.3878003
   8.4052413   8.4480333   8.4192212   8.4165455   8.4466784   8.4707858
   8.4492813   8.4707352   8.4752168   8.4860074   8.4403481   8.4702831
   8.4752262   8.4418174   8.4545484   8.4419495   8.4425550   8.4917799
   8.4968624   8.4838881   8.4102693   8.4156022   8.4169667   8.4110695
   8.4662876   8.5003793   8.4790259   8.4775849   8.4875352   8.5210883
   8.4989289   8.5179629   8.5268450   8.5276568   8.4903889   8.5311461
   8.5165560   8.4854071   8.4850854   8.4858834   8.4986154   8.5369259
   8.5356011   8.5269069   8.4586758   8.4635162   8.4841803   8.4712289
   8.4361647   8.4767058   8.4577664   8.4441076   8.4722851   8.4981238
   8.4715997   8.5005249   8.5013576   8.5050720   8.4647420   8.4930550
   8.4988016   8.4726721   8.4936533   8.4712382   8.4644164   8.5089267
   8.5034625   8.5016605   8.4432261   8.4546142   8.4633582   8.4475031
   8.3560419   8.3577944   8.1118150   8.1864005   9.4492450   9.4464925
   9.4647422   9.4780625   9.4292203   9.4115982   9.3959244   9.4100631
   5.4435219   5.4723839   5.4611224   5.4616399   6.2481710   6.2446307
   6.2467636   6.2479382   6.2430251   6.2418408   6.2431896   6.2447159
   6.2344971   6.2440110   6.2403263   6.2383238   6.2386424   6.2457022
   6.2430135   6.2485002   6.2438204   6.2439960   6.2387982   6.2402351
   5.4515227   5.4514766   5.4664244   5.4687284   5.4506936   5.4704674
   5.4340094   5.4433612   5.4596299   5.4507205   5.4586513   5.4378975
   5.4539050   5.4690905   5.4581186   5.4621558   5.8966576   5.8584446
   5.8950102   5.8663061   5.8536702   5.8515452   5.8545356   5.8580430
   5.8920066   5.8805283   5.8909422   5.8734780   5.8726165   5.8525876
   5.8770544   5.8513877   5.8802158   5.8975391   5.8899115   5.8865440
   5.8593488   5.8933250   5.8580314   5.8965173   5.9320946   5.8929230
   5.9203079   5.8921283   5.9084173   5.9189014   5.9145266   5.9213985
   5.8819759   5.9046142   5.8868710   5.9137576   5.9045230   5.9270459
   5.9112391   5.9291519   5.8908299   5.8958591   5.8882522   5.8917371
   5.9073939   5.9317345   5.8899417   5.9197236   6.2601243   6.2514102
   6.2512679   6.2563949   6.2454386   6.2428217   6.2506765   6.2463263
   6.2481987   6.2492680   6.2503042   6.2502887   6.2420697   6.2513131
   6.2475876   6.2504046   6.2547814   6.2509994   6.2448649   6.2537179
   6.2584963   6.2516151   6.2595847   6.2573956   5.4564544   5.4622257
   5.4743677   5.4562961   5.4642676   5.4521608   5.4516240   5.4651743
   5.4575216   5.4310333   5.4775155   5.4458335   5.4596826   5.4600813
   5.4618452   5.4467809   5.4611457   5.4420827   5.4570768   5.4319905
   5.4629026   5.4616134   5.4737187   5.4511698   5.4737956   5.4581002
   5.4363628   5.4622979   6.2567570   6.2439879   6.2512549   6.2508518
   5.9240931   5.8759606   5.9219886   5.8690778   5.8828221   5.8775911
   5.8997250   5.8919034   5.9298929   5.8972334   5.9327898   5.9087737
   5.9172879   5.8760310   5.9229745   5.8811583   5.9205848   5.9250835
   5.9138054   5.9176348
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1232680  -0.0005027  -0.1601596   0.0014169  -0.0026251  -0.0593305
  -0.0030728  -0.0668613  -0.0662569  -0.0627080  -0.0195224  -0.0535594
  -0.0005144  -0.0263515  -0.0022469  -0.0179649  -0.0103233  -0.0754168
  -0.0060440  -0.0553375  -0.0131251   0.0016935  -0.0170097  -0.0007548
  -0.0453709  -0.0010961  -0.0983679  -0.0008851  -0.0004458   0.0002949
  -0.0004011   0.0004193   0.0017286   0.0009667   0.0013576   0.0012478
  -0.0000094   0.0017968   0.0002988   0.0025551  -0.0003630   0.0013355
  -0.0001462   0.0018439  -0.0004927   0.0005298  -0.0004697   0.0002238
   0.0011420  -0.0001143   0.0009958  -0.0005205  -0.0001581   0.0007317
  -0.0002715   0.0011789  -0.0002861  -0.0005090  -0.0005636  -0.0004574
   0.0014238  -0.0002713   0.0013543  -0.0005078   0.0009929  -0.0000482
   0.0006255  -0.0005104   0.0004558   0.0014745   0.0012091   0.0012072
   0.0012601  -0.0003499   0.0011254  -0.0002815   0.0002927   0.0066856
   0.0004428   0.0064078   0.0055887   0.0058377   0.0040961   0.0056146
   0.0001985   0.0034585   0.0004505   0.0032693   0.0001860   0.0071281
   0.0001898   0.0064777   0.0009903  -0.0002156   0.0009496  -0.0002094
   0.0063336   0.0003606   0.0077763   0.0000786   1.4051025   3.2737031
   1.2833162   1.3056134   0.7533836   1.7390263   1.3933540   1.7260501
   1.8273339   4.2076289   0.8412019   1.8070681   1.6089297   0.8293984
   1.5156299   1.3562726   0.8422092   4.2094788   3.7282181   4.2087348
   1.3733938   1.2855055  -1.3402738   1.3388253  -0.0123931  -0.2304866
  -0.0108125  -0.2274646  -0.1953082  -0.2653834  -0.2313083  -0.2775303
  -0.0074328  -0.1307534  -0.0046079  -0.1413606  -0.0681388  -0.2429646
  -0.0777978  -0.2571086  -0.0883188  -0.0005993  -0.0890369   0.0014446
  -0.2502146  -0.0014115  -0.2053668  -0.0021990   0.1714262  -0.2067853
  -0.3987099  -0.4427785  -0.2932839   0.2268048   0.2064129   0.1886842
  -0.0176592   0.0005131  -0.0070212  -0.0185037  -0.0233812  -0.0237777
  -0.0232146  -0.0097396  -0.0234524   0.0595727  -0.0263436  -0.0248080
  -0.0257158  -0.0182042  -0.0418874  -0.0252350  -0.0148728   0.0814535
   0.0135370   0.0677144  -0.0123078  -0.0255394   0.0164711  -0.0123207
  -0.0189109   0.0161938  -0.0223167  -0.0260837  -0.0004269  -0.0236540
  -0.0293083  -0.0187653  -0.0221029   0.1091459  -0.0123815  -0.0412816
  -0.0253842  -0.0044526  -0.0174156  -0.0360778  -0.0213805   0.0865542
   0.0151829   0.0839778  -0.0151379  -0.0148435   0.0238464  -0.0122309
  -0.0403225  -0.0150218  -0.0347067  -0.0141644  -0.0252453  -0.0359206
  -0.0562209  -0.0361211  -0.0494279   0.1412978  -0.0012506  -0.0297782
  -0.0584332  -0.0151664  -0.0878302  -0.0757359  -0.0037279   0.1179477
  -0.0183903   0.1439606  -0.0618258  -0.0542649   0.0651588  -0.0266124
   0.0017577  -0.0067172  -0.0231118  -0.0525701  -0.0116315  -0.0323329
  -0.0588487  -0.0182756  -0.0217376   0.0850516  -0.0185934  -0.0390896
  -0.0347516  -0.0130287  -0.0208454  -0.0392710  -0.0079132   0.0846190
   0.0131497   0.0932741   0.0075729  -0.0013085   0.0233112  -0.0140899
   1.2814057   1.2252801   1.6606932   1.5495603   0.1978936  -0.2165981
  -0.1718640  -0.1350240  -0.3116077  -0.2406643  -0.3055826  -0.2690092
  -0.0068789   0.0049505  -0.0039853  -0.0056901   0.0030939   0.0220218
  -0.0085656   0.0141369   0.0101148   0.0177888   0.0167268   0.0205487
  -0.0004823   0.0143076  -0.0038369   0.0136944  -0.0081118   0.0295732
  -0.0099950   0.0212906  -0.0001969  -0.0006099  -0.0004119  -0.0012789
   0.0006803  -0.0092458   0.0025226   0.0065032  -0.0025583  -0.0047115
  -0.0035893  -0.0019988   0.0003491  -0.0084787  -0.0032301  -0.0032049
  -0.0026003   0.0002235  -0.0000514  -0.0012568   0.0004225  -0.0444248
   0.0010396  -0.0489212  -0.0309822  -0.0507099  -0.0467605  -0.0574329
  -0.0005124  -0.0303950  -0.0006917  -0.0283646  -0.0059296  -0.0591352
  -0.0055584  -0.0628621  -0.0134786  -0.0013753  -0.0123826   0.0020387
  -0.0617195   0.0006997  -0.0530858   0.0010365   0.0010842  -0.0479730
   0.0019668  -0.0570067   0.0043655  -0.0106248   0.0028299  -0.0070872
  -0.0540856  -0.0035732  -0.0528907  -0.0006497  -0.0200175   0.0007715
  -0.0269598  -0.0006348  -0.0526477  -0.0457964  -0.0504990  -0.0412871
  -0.0596841   0.0014727  -0.0526079   0.0024839  -0.0124532   0.0284227
  -0.0053595   0.0287288  -0.0057259  -0.0007098   0.0007250  -0.0016764
   0.0285784   0.0071493   0.0297393  -0.0118416   0.0176104  -0.0043258
   0.0203209   0.0029222   0.0301643   0.0322152   0.0312269   0.0265093
   0.0220274  -0.0081028   0.0319552  -0.0090922  -0.0056104  -0.0030770
   0.0030004  -0.0021468   0.0038163   0.0001684   0.0023800  -0.0050036
   0.0079635   0.0033685   0.0050824   0.0078798   0.0057524  -0.0080570
   0.0066179  -0.0002712   0.0003296   0.0043637   0.0045513   0.0047244
   0.0002987   0.0020450   0.0034627   0.0003330  -0.0023595   0.0002714
  -0.0016170   0.0073256   0.0301771  -0.0072574   0.0208942   0.0057443
   0.0017062  -0.1257785  -0.0001785  -0.1297201  -0.1018958  -0.1163367
  -0.0790269  -0.1124316  -0.0007095  -0.0612505  -0.0000198  -0.0546398
  -0.0067311  -0.1412372  -0.0057205  -0.1228518  -0.0189079   0.0038832
  -0.0237404   0.0033414
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1909.81 TCPU     1884.90
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1919.29 TCPU     1894.30
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1921.58 TCPU     1896.57
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980332652   1455.9980044202
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1926.36 TCPU     1901.32
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  78 ETOT(AU) -4.791873484853E+04 DETOT -6.33E-04 tst  1.60E-03 PX  1.33E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1927.50 TCPU     1902.45
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1932.61 TCPU     1907.47
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2120795E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4048329E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7729 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1973675E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1476674E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4735 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1932.61 TCPU     1907.47
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1932.76 TCPU     1907.62
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1933.69 TCPU     1908.55
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1933.70 TCPU     1908.55
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8671213   5.9206219   5.8679768   5.9272416   5.9940441   5.9706491
   6.0013436   5.9753109   5.9788644   5.9763777   5.9829567   5.9791519
   5.9989689   5.9841269   6.0036390   5.9800148   5.9988215   5.9741380
   5.9928329   5.9782086   5.9880643   6.0009427   5.9925069   5.9919552
   5.9753694   5.9972532   5.9681108   6.0017650   0.9121478   0.8645133
   0.9025887   0.8853764   0.8684088   0.8571713   0.8626723   0.8654966
   0.9001957   0.8951485   0.8958976   0.8856980   0.8747207   0.8643538
   0.8815194   0.8603499   0.8905115   0.9068457   0.8969692   0.8964648
   0.8819668   0.9008643   0.8727907   0.9153677   0.9099476   0.8604129
   0.8927692   0.8665051   0.8783637   0.8875107   0.8968192   0.8877703
   0.8443536   0.8613104   0.8506681   0.8731933   0.8778282   0.8922102
   0.8877550   0.8972391   0.8523955   0.8525134   0.8421470   0.8514130
   0.8803182   0.9071440   0.8558711   0.8942949   0.8576845   0.8399505
   0.8536245   0.8364479   0.8671595   0.8699708   0.8893657   0.8821475
   0.8944603   0.8840526   0.8794301   0.8847442   0.8979043   0.8700825
   0.9036702   0.8657759   0.8863185   0.8864121   0.8897602   0.8948604
   0.8370687   0.8555137   0.8361012   0.8566506  24.8906426  24.8169892
  24.8745614  24.8866556  24.9320199  24.9354615  24.8822806  24.9247113
  24.9400462  24.7125086  24.9305638  24.9364666  24.9194785  24.9516340
  24.8931351  24.8720495  24.9438031  24.7083235  24.8806388  24.7105916
  24.8892050  24.8800370  24.8675727  24.8813364   7.1859909   7.1291468
   7.1854673   7.1132683   7.1203086   7.1066622   7.1200209   7.0971717
   7.1850476   7.1526751   7.1818124   7.1615643   7.1565229   7.1057842
   7.1551858   7.1068976   7.1595172   7.1799646   7.1540977   7.1920484
   7.1186922   7.1931144   7.1252144   7.1844390   8.6667029   8.6783140
   8.6197350   8.6116475   8.6500948   8.6446160   8.6766409   8.6672456
   8.3897183   8.4286609   8.4044413   8.4000546   8.4185024   8.4567441
   8.4547611   8.4589188   8.4535430   8.4633183   8.4237620   8.4520427
   8.4616181   8.4333803   8.4462615   8.4434060   8.4242238   8.4630047
   8.4561970   8.4632952   8.3845731   8.4038196   8.4003586   8.3878144
   8.4052864   8.4480340   8.4191974   8.4165715   8.4466822   8.4707653
   8.4493055   8.4707338   8.4752721   8.4860667   8.4403412   8.4704197
   8.4752487   8.4418290   8.4545754   8.4419904   8.4425929   8.4917756
   8.4967919   8.4838813   8.4103608   8.4156025   8.4169379   8.4110495
   8.4662862   8.5003175   8.4790127   8.4775992   8.4875286   8.5210908
   8.4987491   8.5179648   8.5268240   8.5276773   8.4904182   8.5311362
   8.5166702   8.4855555   8.4852940   8.4858952   8.4986757   8.5370466
   8.5355261   8.5269152   8.4588603   8.4635639   8.4841314   8.4712645
   8.4362478   8.4767057   8.4577505   8.4442057   8.4722935   8.4981692
   8.4716785   8.5006122   8.5013871   8.5050964   8.4647307   8.4931609
   8.4987430   8.4726765   8.4937709   8.4712782   8.4644429   8.5089020
   8.5034528   8.5016433   8.4432708   8.4546204   8.4632948   8.4474782
   8.3555075   8.3574988   8.1119571   8.1861626   9.4492097   9.4468915
   9.4646737   9.4780023   9.4288302   9.4116410   9.3960437   9.4102858
   5.4435390   5.4723756   5.4611514   5.4616035   6.2482081   6.2446671
   6.2467958   6.2479592   6.2430547   6.2418510   6.2432099   6.2447254
   6.2345196   6.2439613   6.2403431   6.2382732   6.2386666   6.2456901
   6.2430144   6.2484872   6.2438834   6.2439283   6.2388437   6.2402419
   5.4515530   5.4514425   5.4663975   5.4687326   5.4508908   5.4704600
   5.4341891   5.4433121   5.4596109   5.4507345   5.4585849   5.4379855
   5.4539142   5.4690332   5.4581460   5.4621373   5.8965448   5.8584768
   5.8949436   5.8662914   5.8538017   5.8515213   5.8546583   5.8579540
   5.8919379   5.8808036   5.8908270   5.8737925   5.8725431   5.8526133
   5.8769455   5.8513883   5.8799628   5.8975998   5.8896362   5.8866326
   5.8594010   5.8933679   5.8580921   5.8965129   5.9320550   5.8929168
   5.9203801   5.8922414   5.9085428   5.9186917   5.9145827   5.9211841
   5.8820218   5.9045616   5.8868719   5.9136717   5.9047961   5.9269871
   5.9114817   5.9290418   5.8907919   5.8959583   5.8882235   5.8919136
   5.9073163   5.9316255   5.8900095   5.9197058   6.2600855   6.2514156
   6.2512495   6.2563394   6.2454682   6.2428666   6.2506481   6.2463309
   6.2481920   6.2492873   6.2503141   6.2502604   6.2420671   6.2513259
   6.2475237   6.2504069   6.2547948   6.2509862   6.2449037   6.2537114
   6.2584946   6.2516677   6.2596114   6.2574116   5.4563973   5.4622256
   5.4743474   5.4563189   5.4643223   5.4521512   5.4516507   5.4651179
   5.4575500   5.4311654   5.4774557   5.4460457   5.4596911   5.4601023
   5.4618173   5.4467730   5.4610281   5.4421073   5.4568731   5.4320202
   5.4628728   5.4615807   5.4737438   5.4512556   5.4738211   5.4579499
   5.4363487   5.4621162   6.2566791   6.2439850   6.2512365   6.2508321
   5.9239780   5.8759434   5.9219244   5.8691615   5.8831535   5.8776150
   5.8998049   5.8917342   5.9298632   5.8977670   5.9327147   5.9092597
   5.9172078   5.8761625   5.9227662   5.8811211   5.9201238   5.9251085
   5.9133318   5.9176730
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1233784  -0.0004682  -0.1602833   0.0014578  -0.0026562  -0.0593765
  -0.0031314  -0.0667118  -0.0656306  -0.0626489  -0.0194055  -0.0536270
  -0.0005813  -0.0256789  -0.0022885  -0.0174929  -0.0105619  -0.0752381
  -0.0062107  -0.0553215  -0.0134319   0.0016543  -0.0175420  -0.0007572
  -0.0454812  -0.0011302  -0.0982713  -0.0009281  -0.0004439   0.0002988
  -0.0004020   0.0004224   0.0017459   0.0009686   0.0013525   0.0012468
  -0.0000135   0.0017864   0.0003030   0.0025335  -0.0003615   0.0013335
  -0.0001390   0.0018412  -0.0004690   0.0005271  -0.0004684   0.0002246
   0.0011448  -0.0001107   0.0009995  -0.0005224  -0.0001599   0.0007394
  -0.0002738   0.0011818  -0.0002841  -0.0005070  -0.0005628  -0.0004520
   0.0014229  -0.0002734   0.0013498  -0.0005151   0.0009937  -0.0000515
   0.0006160  -0.0005153   0.0004598   0.0014640   0.0012092   0.0011970
   0.0012604  -0.0003516   0.0011278  -0.0002823   0.0002957   0.0066888
   0.0004460   0.0064064   0.0055475   0.0058418   0.0040690   0.0056139
   0.0001971   0.0034017   0.0004522   0.0032158   0.0001965   0.0071188
   0.0001988   0.0064704   0.0010243  -0.0002123   0.0009870  -0.0002083
   0.0063390   0.0003583   0.0077855   0.0000747   1.4050377   3.2741051
   1.2827083   1.3057466   0.7524165   1.7389894   1.3934745   1.7262384
   1.8272750   4.2076992   0.8404104   1.8074648   1.6090195   0.8295961
   1.5172094   1.3561982   0.8420832   4.2093955   3.7276634   4.2087504
   1.3733794   1.2855179  -1.3398489   1.3387264  -0.0127761  -0.2302823
  -0.0111696  -0.2273694  -0.1948727  -0.2654192  -0.2304384  -0.2774006
  -0.0076859  -0.1284916  -0.0049413  -0.1389402  -0.0698335  -0.2432921
  -0.0796091  -0.2572939  -0.0909189  -0.0006154  -0.0914558   0.0014051
  -0.2499269  -0.0014828  -0.2053273  -0.0022514   0.1716110  -0.2093095
  -0.3986220  -0.4422316  -0.2934673   0.2264136   0.2083165   0.1886837
  -0.0176575   0.0005530  -0.0069857  -0.0184679  -0.0232810  -0.0237871
  -0.0232124  -0.0097611  -0.0234781   0.0597847  -0.0264167  -0.0246785
  -0.0256853  -0.0181781  -0.0417680  -0.0252212  -0.0148589   0.0812836
   0.0132881   0.0677038  -0.0123420  -0.0255416   0.0164661  -0.0123516
  -0.0189253   0.0161900  -0.0223188  -0.0260565  -0.0003660  -0.0235927
  -0.0292514  -0.0186906  -0.0220746   0.1089315  -0.0123631  -0.0411372
  -0.0253997  -0.0044597  -0.0174651  -0.0360723  -0.0214060   0.0865388
   0.0151155   0.0840989  -0.0151430  -0.0148655   0.0238138  -0.0122039
  -0.0404303  -0.0152153  -0.0347098  -0.0141783  -0.0252789  -0.0359278
  -0.0564838  -0.0362454  -0.0494666   0.1412108  -0.0011738  -0.0297519
  -0.0581915  -0.0151029  -0.0875469  -0.0757707  -0.0036810   0.1176733
  -0.0187761   0.1439309  -0.0616633  -0.0542268   0.0650614  -0.0265729
   0.0017814  -0.0067384  -0.0230933  -0.0524006  -0.0116396  -0.0323105
  -0.0587868  -0.0182251  -0.0216586   0.0850535  -0.0186554  -0.0389595
  -0.0347904  -0.0130950  -0.0206666  -0.0392275  -0.0078678   0.0847437
   0.0129685   0.0932476   0.0075176  -0.0013000   0.0232540  -0.0141447
   1.2821131   1.2259294   1.6605175   1.5498798   0.1977238  -0.2161016
  -0.1719520  -0.1346358  -0.3120893  -0.2405725  -0.3054478  -0.2690439
  -0.0068614   0.0049858  -0.0039912  -0.0056784   0.0030968   0.0220161
  -0.0085569   0.0141852   0.0100689   0.0178142   0.0165817   0.0205423
  -0.0005074   0.0141271  -0.0038424   0.0135019  -0.0080693   0.0295681
  -0.0099271   0.0212857  -0.0000436  -0.0006251  -0.0003384  -0.0012759
   0.0006701  -0.0092302   0.0025302   0.0065052  -0.0025214  -0.0047199
  -0.0035873  -0.0019952   0.0003621  -0.0084653  -0.0032169  -0.0032025
  -0.0026247   0.0002277  -0.0000336  -0.0012667   0.0003754  -0.0444206
   0.0009929  -0.0489334  -0.0309049  -0.0507339  -0.0465136  -0.0574102
  -0.0005120  -0.0298749  -0.0007357  -0.0279514  -0.0060982  -0.0591277
  -0.0057212  -0.0628390  -0.0138914  -0.0013423  -0.0126784   0.0020264
  -0.0617100   0.0007148  -0.0531453   0.0010588   0.0011095  -0.0480622
   0.0019963  -0.0570308   0.0043090  -0.0109070   0.0028160  -0.0073948
  -0.0540875  -0.0036974  -0.0528401  -0.0007177  -0.0196979   0.0007493
  -0.0264631  -0.0006206  -0.0527068  -0.0454778  -0.0504896  -0.0409707
  -0.0596596   0.0014444  -0.0526445   0.0024496  -0.0124715   0.0285081
  -0.0053905   0.0287383  -0.0056942  -0.0005673   0.0007354  -0.0015103
   0.0285856   0.0071683   0.0297107  -0.0117897   0.0173556  -0.0043250
   0.0200752   0.0028950   0.0301994   0.0320467   0.0311912   0.0263689
   0.0220784  -0.0080972   0.0319684  -0.0090770  -0.0056059  -0.0030694
   0.0029898  -0.0021550   0.0038262   0.0001711   0.0023936  -0.0050026
   0.0079748   0.0033853   0.0050974   0.0079139   0.0057458  -0.0080611
   0.0066032  -0.0002798   0.0003077   0.0043793   0.0045501   0.0047278
   0.0003125   0.0020557   0.0034660   0.0003257  -0.0023575   0.0002601
  -0.0016223   0.0073137   0.0301884  -0.0073216   0.0209498   0.0057113
   0.0016530  -0.1258193  -0.0002552  -0.1296568  -0.1010469  -0.1163931
  -0.0784997  -0.1124437  -0.0006961  -0.0601296  -0.0000677  -0.0536462
  -0.0069639  -0.1410328  -0.0059176  -0.1227228  -0.0195656   0.0038121
  -0.0244752   0.0033180
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1933.76 TCPU     1908.60
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1943.25 TCPU     1918.00
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1945.54 TCPU     1920.27
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980332467   1455.9980044425
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1950.32 TCPU     1925.02
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  79 ETOT(AU) -4.791873546685E+04 DETOT -6.18E-04 tst  1.06E-03 PX  1.30E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1951.46 TCPU     1926.16
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1956.63 TCPU     1931.23
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2121710E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4046256E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7699 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1975419E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1490456E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4725 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1956.63 TCPU     1931.24
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1956.78 TCPU     1931.38
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1957.72 TCPU     1932.31
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1957.72 TCPU     1932.31
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8671735   5.9206373   5.8680279   5.9272363   5.9940223   5.9706820
   6.0012893   5.9753445   5.9790082   5.9763692   5.9830291   5.9791274
   5.9989170   5.9843698   6.0035629   5.9802702   5.9986702   5.9741487
   5.9927490   5.9781993   5.9878840   6.0009818   5.9922306   5.9919900
   5.9753643   5.9972551   5.9681501   6.0017431   0.9120498   0.8645741
   0.9025721   0.8853182   0.8685127   0.8571833   0.8627818   0.8654797
   0.9001733   0.8953472   0.8958362   0.8859427   0.8746112   0.8643364
   0.8813772   0.8603428   0.8903045   0.9068431   0.8967174   0.8965111
   0.8819489   0.9009294   0.8728431   0.9153257   0.9098824   0.8603922
   0.8928358   0.8665722   0.8784390   0.8872565   0.8968232   0.8875218
   0.8443397   0.8612135   0.8506620   0.8730022   0.8781035   0.8921907
   0.8879914   0.8971574   0.8523718   0.8526213   0.8421853   0.8515339
   0.8802409   0.9070279   0.8559408   0.8943028   0.8576559   0.8399678
   0.8536222   0.8364747   0.8673121   0.8700025   0.8894131   0.8821025
   0.8944767   0.8843377   0.8794373   0.8850025   0.8978289   0.8701257
   0.9035376   0.8657726   0.8860857   0.8864057   0.8895043   0.8948427
   0.8370535   0.8555083   0.8361151   0.8566349  24.8906080  24.8169992
  24.8745135  24.8865565  24.9319989  24.9353746  24.8822181  24.9247597
  24.9400110  24.7124859  24.9306047  24.9365287  24.9194394  24.9514946
  24.8932761  24.8720449  24.9436971  24.7084082  24.8805937  24.7105805
  24.8890763  24.8800123  24.8676319  24.8812731   7.1858923   7.1291464
   7.1853523   7.1133564   7.1205290   7.1066424   7.1202846   7.0972016
   7.1849268   7.1532339   7.1817285   7.1620581   7.1560827   7.1057230
   7.1547361   7.1068493   7.1589918   7.1799936   7.1536268   7.1920526
   7.1187574   7.1930652   7.1252123   7.1844542   8.6667144   8.6777986
   8.6197370   8.6118351   8.6500200   8.6446292   8.6768511   8.6672567
   8.3897146   8.4286417   8.4044233   8.4000977   8.4185781   8.4567569
   8.4546991   8.4588753   8.4535539   8.4633633   8.4237367   8.4521725
   8.4616646   8.4334465   8.4463770   8.4434278   8.4242421   8.4631041
   8.4560624   8.4632861   8.3846658   8.4037902   8.4003451   8.3878280
   8.4053308   8.4480357   8.4191740   8.4165972   8.4466860   8.4707462
   8.4493291   8.4707344   8.4753259   8.4861254   8.4403344   8.4705557
   8.4752690   8.4418404   8.4546008   8.4420311   8.4426312   8.4917720
   8.4967227   8.4838741   8.4104508   8.4156026   8.4169095   8.4110296
   8.4662835   8.5002561   8.4789998   8.4776132   8.4875230   8.5210936
   8.4985700   8.5179676   8.5268034   8.5276984   8.4904471   8.5311276
   8.5167828   8.4857022   8.4855020   8.4859063   8.4987354   8.5371654
   8.5354528   8.5269236   8.4590427   8.4636115   8.4840836   8.4712994
   8.4363299   8.4767064   8.4577350   8.4443037   8.4723025   8.4982137
   8.4717568   8.5006989   8.5014160   8.5051201   8.4647190   8.4932666
   8.4986859   8.4726809   8.4938883   8.4713183   8.4644703   8.5088775
   8.5034422   8.5016269   8.4433138   8.4546263   8.4632321   8.4474529
   8.3549766   8.3572066   8.1121000   8.1859265   9.4491739   9.4472899
   9.4646064   9.4779424   9.4284397   9.4116836   9.3961616   9.4105081
   5.4435559   5.4723675   5.4611798   5.4615673   6.2482451   6.2447029
   6.2468278   6.2479794   6.2430834   6.2418609   6.2432298   6.2447344
   6.2345421   6.2439126   6.2403606   6.2382224   6.2386909   6.2456782
   6.2430150   6.2484746   6.2439444   6.2438604   6.2388882   6.2402484
   5.4515830   5.4514084   5.4663709   5.4687369   5.4510846   5.4704517
   5.4343654   5.4432630   5.4595923   5.4507490   5.4585197   5.4380735
   5.4539244   5.4689765   5.4581737   5.4621185   5.8964324   5.8585092
   5.8948765   5.8662783   5.8539333   5.8514982   5.8547811   5.8578660
   5.8918691   5.8810728   5.8907122   5.8741003   5.8724692   5.8526385
   5.8768362   5.8513888   5.8797170   5.8976596   5.8893694   5.8867196
   5.8594526   5.8934093   5.8581521   5.8965084   5.9320162   5.8929116
   5.9204503   5.8923523   5.9086659   5.9184876   5.9146382   5.9209755
   5.8820673   5.9045086   5.8868724   5.9135854   5.9050626   5.9269281
   5.9117177   5.9289327   5.8907546   5.8960570   5.8881956   5.8920899
   5.9072411   5.9315177   5.8900772   5.9196870   6.2600470   6.2514209
   6.2512314   6.2562842   6.2454974   6.2429110   6.2506200   6.2463347
   6.2481856   6.2493066   6.2503240   6.2502316   6.2420642   6.2513387
   6.2474609   6.2504095   6.2548079   6.2509728   6.2449420   6.2537046
   6.2584927   6.2517197   6.2596377   6.2574275   5.4563409   5.4622262
   5.4743267   5.4563425   5.4643771   5.4521422   5.4516779   5.4650627
   5.4575775   5.4312945   5.4773962   5.4462542   5.4596991   5.4601229
   5.4617894   5.4467653   5.4609137   5.4421330   5.4566738   5.4320497
   5.4628434   5.4615489   5.4737681   5.4513405   5.4738466   5.4578026
   5.4363353   5.4619394   6.2566022   6.2439820   6.2512187   6.2508126
   5.9238621   5.8759273   5.9218588   5.8692455   5.8834834   5.8776394
   5.8998869   5.8915679   5.9298322   5.8982874   5.9326380   5.9097326
   5.9171256   5.8762911   5.9225590   5.8810845   5.9196755   5.9251334
   5.9128722   5.9177111
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1234893  -0.0004358  -0.1603998   0.0014963  -0.0026877  -0.0594222
  -0.0031914  -0.0665631  -0.0650078  -0.0625873  -0.0192917  -0.0536967
  -0.0006480  -0.0250238  -0.0023313  -0.0170387  -0.0107989  -0.0750612
  -0.0063759  -0.0553084  -0.0137308   0.0016162  -0.0180622  -0.0007591
  -0.0455953  -0.0011633  -0.0981708  -0.0009699  -0.0004420   0.0003027
  -0.0004029   0.0004254   0.0017628   0.0009707   0.0013473   0.0012457
  -0.0000176   0.0017749   0.0003072   0.0025109  -0.0003597   0.0013315
  -0.0001316   0.0018384  -0.0004443   0.0005243  -0.0004660   0.0002254
   0.0011474  -0.0001070   0.0010031  -0.0005243  -0.0001616   0.0007471
  -0.0002759   0.0011846  -0.0002821  -0.0005040  -0.0005620  -0.0004458
   0.0014218  -0.0002753   0.0013453  -0.0005220   0.0009937  -0.0000547
   0.0006058  -0.0005201   0.0004638   0.0014535   0.0012094   0.0011867
   0.0012607  -0.0003532   0.0011303  -0.0002830   0.0002986   0.0066918
   0.0004492   0.0064048   0.0055061   0.0058456   0.0040418   0.0056133
   0.0001959   0.0033447   0.0004541   0.0031624   0.0002073   0.0071094
   0.0002080   0.0064630   0.0010584  -0.0002090   0.0010248  -0.0002072
   0.0063445   0.0003562   0.0077944   0.0000709   1.4049704   3.2745150
   1.2821146   1.3058495   0.7514490   1.7389534   1.3935867   1.7264308
   1.8272168   4.2077681   0.8396281   1.8078670   1.6091103   0.8297842
   1.5188042   1.3561286   0.8419565   4.2093124   3.7271179   4.2087660
   1.3733448   1.2855309  -1.3394321   1.3386256  -0.0131656  -0.2300780
  -0.0115324  -0.2272742  -0.1944328  -0.2654586  -0.2295652  -0.2772707
  -0.0079498  -0.1262785  -0.0052836  -0.1365660  -0.0715204  -0.2436169
  -0.0814114  -0.2574752  -0.0934570  -0.0006308  -0.0938139   0.0013662
  -0.2496388  -0.0015552  -0.2052929  -0.0023052   0.1717965  -0.2118276
  -0.3985345  -0.4416847  -0.2936491   0.2260308   0.2101765   0.1886787
  -0.0176553   0.0005973  -0.0069509  -0.0184326  -0.0231790  -0.0237958
  -0.0232110  -0.0097830  -0.0235037   0.0599949  -0.0264901  -0.0245512
  -0.0256552  -0.0181523  -0.0416476  -0.0252083  -0.0148448   0.0811160
   0.0130439   0.0676933  -0.0123762  -0.0255437   0.0164625  -0.0123819
  -0.0189392   0.0161886  -0.0223217  -0.0260289  -0.0003057  -0.0235313
  -0.0291952  -0.0186146  -0.0220471   0.1087178  -0.0123457  -0.0409887
  -0.0254159  -0.0044662  -0.0175149  -0.0360657  -0.0214315   0.0865229
   0.0150491   0.0842208  -0.0151483  -0.0148873   0.0237823  -0.0121768
  -0.0405390  -0.0154090  -0.0347132  -0.0141910  -0.0253116  -0.0359346
  -0.0567502  -0.0363672  -0.0495057   0.1411236  -0.0010982  -0.0297249
  -0.0579486  -0.0150375  -0.0872595  -0.0758058  -0.0036344   0.1173991
  -0.0191543   0.1439003  -0.0614999  -0.0541880   0.0649650  -0.0265335
   0.0018058  -0.0067577  -0.0230755  -0.0522270  -0.0116472  -0.0322884
  -0.0587186  -0.0181736  -0.0215794   0.0850558  -0.0187177  -0.0388257
  -0.0348291  -0.0131618  -0.0204909  -0.0391840  -0.0078223   0.0848684
   0.0127871   0.0932203   0.0074628  -0.0012919   0.0231975  -0.0142000
   1.2828259   1.2265751   1.6603394   1.5501996   0.1975600  -0.2155829
  -0.1720398  -0.1342578  -0.3125776  -0.2404787  -0.3053107  -0.2690622
  -0.0068433   0.0050209  -0.0039972  -0.0056668   0.0031000   0.0220097
  -0.0085483   0.0142321   0.0100208   0.0178396   0.0164346   0.0205355
  -0.0005313   0.0139418  -0.0038472   0.0133061  -0.0080255   0.0295619
  -0.0098573   0.0212790   0.0001118  -0.0006387  -0.0002603  -0.0012728
   0.0006604  -0.0092147   0.0025381   0.0065049  -0.0024838  -0.0047284
  -0.0035854  -0.0019918   0.0003752  -0.0084517  -0.0032037  -0.0031999
  -0.0026486   0.0002319  -0.0000157  -0.0012766   0.0003274  -0.0444157
   0.0009457  -0.0489436  -0.0308260  -0.0507586  -0.0462647  -0.0573865
  -0.0005137  -0.0293600  -0.0007810  -0.0275410  -0.0062667  -0.0591194
  -0.0058859  -0.0628141  -0.0142982  -0.0013096  -0.0129699   0.0020142
  -0.0616987   0.0007286  -0.0532041   0.0010797   0.0011337  -0.0481508
   0.0020240  -0.0570524   0.0042531  -0.0111874   0.0028023  -0.0077024
  -0.0540882  -0.0038236  -0.0527886  -0.0007890  -0.0193818   0.0007265
  -0.0259715  -0.0006082  -0.0527653  -0.0451584  -0.0504801  -0.0406529
  -0.0596331   0.0014156  -0.0526797   0.0024144  -0.0124877   0.0285926
  -0.0054199   0.0287466  -0.0056627  -0.0004213   0.0007459  -0.0013398
   0.0285909   0.0071898   0.0296810  -0.0117338   0.0170965  -0.0043236
   0.0198272   0.0028692   0.0302343   0.0318766   0.0311556   0.0262259
   0.0221276  -0.0080915   0.0319800  -0.0090613  -0.0056014  -0.0030619
   0.0029794  -0.0021632   0.0038363   0.0001739   0.0024080  -0.0050017
   0.0079858   0.0034025   0.0051120   0.0079476   0.0057390  -0.0080651
   0.0065878  -0.0002881   0.0002858   0.0043937   0.0045486   0.0047312
   0.0003255   0.0020659   0.0034692   0.0003181  -0.0023553   0.0002482
  -0.0016276   0.0073005   0.0301976  -0.0073837   0.0210047   0.0056795
   0.0015982  -0.1258573  -0.0003334  -0.1295905  -0.1001966  -0.1164463
  -0.0779731  -0.1124574  -0.0006855  -0.0590177  -0.0001173  -0.0526643
  -0.0072001  -0.1408281  -0.0061192  -0.1225949  -0.0202217   0.0037420
  -0.0252079   0.0032949
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1957.79 TCPU     1932.37
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1967.28 TCPU     1941.77
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1969.57 TCPU     1944.05
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980332290   1455.9980044646
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     1977.19 TCPU     1951.63
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  80 ETOT(AU) -4.791873607098E+04 DETOT -6.04E-04 tst  1.44E-03 PX  1.26E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     1978.34 TCPU     1952.77
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     1983.49 TCPU     1957.83
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2122618E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4044155E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7668 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1977138E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1503895E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4714 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     1983.50 TCPU     1957.83
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     1983.65 TCPU     1957.98
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     1984.58 TCPU     1958.90
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     1984.58 TCPU     1958.90
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8672252   5.9206526   5.8680791   5.9272306   5.9940002   5.9707152
   6.0012342   5.9753784   5.9791515   5.9763611   5.9831015   5.9791028
   5.9988649   5.9846067   6.0034870   5.9805209   5.9985197   5.9741594
   5.9926648   5.9781903   5.9877073   6.0010202   5.9919601   5.9920235
   5.9753588   5.9972565   5.9681895   6.0017212   0.9119524   0.8646345
   0.9025546   0.8852614   0.8686164   0.8571956   0.8628908   0.8654623
   0.9001498   0.8955416   0.8957743   0.8861827   0.8745032   0.8643195
   0.8812358   0.8603357   0.8901034   0.9068405   0.8964727   0.8965567
   0.8819313   0.9009932   0.8728950   0.9152842   0.9098183   0.8603726
   0.8929013   0.8666379   0.8785135   0.8870085   0.8968274   0.8872796
   0.8443265   0.8611171   0.8506556   0.8728125   0.8783732   0.8921701
   0.8882230   0.8970752   0.8523481   0.8527283   0.8422233   0.8516550
   0.8801652   0.9069125   0.8560101   0.8943095   0.8576265   0.8399852
   0.8536192   0.8365012   0.8674646   0.8700342   0.8894612   0.8820578
   0.8944919   0.8846175   0.8794428   0.8852552   0.8977532   0.8701680
   0.9034056   0.8657692   0.8858575   0.8863999   0.8892536   0.8948256
   0.8370381   0.8555030   0.8361295   0.8566193  24.8905738  24.8170093
  24.8744663  24.8864563  24.9319795  24.9352895  24.8821566  24.9248075
  24.9399766  24.7124637  24.9306468  24.9365890  24.9194016  24.9513556
  24.8934162  24.8720403  24.9435911  24.7084923  24.8805493  24.7105698
  24.8889490  24.8799877  24.8676907  24.8812105   7.1857917   7.1291474
   7.1852365   7.1134443   7.1207499   7.1066223   7.1205480   7.0972311
   7.1848039   7.1537771   7.1816416   7.1625368   7.1556464   7.1056629
   7.1542905   7.1068017   7.1584889   7.1800215   7.1531775   7.1920569
   7.1188216   7.1930163   7.1252103   7.1844682   8.6667255   8.6772853
   8.6197391   8.6120196   8.6499458   8.6446411   8.6770551   8.6672672
   8.3897103   8.4286240   8.4044055   8.4001401   8.4186540   8.4567697
   8.4546380   8.4588334   8.4535645   8.4634058   8.4237108   8.4522991
   8.4617093   8.4335111   8.4464918   8.4434494   8.4242624   8.4632028
   8.4559325   8.4632773   8.3847568   8.4037616   8.4003319   8.3878413
   8.4053745   8.4480383   8.4191510   8.4166225   8.4466899   8.4707286
   8.4493523   8.4707368   8.4753782   8.4861835   8.4403277   8.4706907
   8.4752873   8.4418516   8.4546249   8.4420715   8.4426700   8.4917690
   8.4966548   8.4838665   8.4105394   8.4156026   8.4168816   8.4110098
   8.4662796   8.5001952   8.4789874   8.4776269   8.4875183   8.5210967
   8.4983917   8.5179713   8.5267832   8.5277203   8.4904757   8.5311202
   8.5168936   8.4858473   8.4857090   8.4859166   8.4987943   8.5372822
   8.5353811   8.5269322   8.4592232   8.4636590   8.4840368   8.4713337
   8.4364109   8.4767078   8.4577202   8.4444014   8.4723119   8.4982571
   8.4718346   8.5007847   8.5014443   8.5051432   8.4647068   8.4933718
   8.4986304   8.4726855   8.4940054   8.4713587   8.4644986   8.5088532
   8.5034306   8.5016112   8.4433552   8.4546318   8.4631701   8.4474270
   8.3544492   8.3569175   8.1122435   8.1856922   9.4491378   9.4476870
   9.4645403   9.4778829   9.4280490   9.4117262   9.3962783   9.4107299
   5.4435727   5.4723595   5.4612077   5.4615313   6.2482819   6.2447382
   6.2468594   6.2479988   6.2431111   6.2418706   6.2432492   6.2447429
   6.2345645   6.2438648   6.2403786   6.2381716   6.2387153   6.2456665
   6.2430153   6.2484625   6.2440035   6.2437924   6.2389313   6.2402546
   5.4516127   5.4513744   5.4663449   5.4687411   5.4512748   5.4704425
   5.4345383   5.4432140   5.4595741   5.4507642   5.4584555   5.4381615
   5.4539358   5.4689205   5.4582016   5.4620994   5.8963204   5.8585418
   5.8948090   5.8662668   5.8540648   5.8514761   5.8549038   5.8577791
   5.8918002   5.8813359   5.8905981   5.8744016   5.8723948   5.8526634
   5.8767266   5.8513891   5.8794785   5.8977184   5.8891109   5.8868048
   5.8595035   5.8934491   5.8582114   5.8965039   5.9319783   5.8929074
   5.9205186   5.8924610   5.9087866   5.9182892   5.9146929   5.9207726
   5.8821124   5.9044552   5.8868726   5.9134988   5.9053224   5.9268689
   5.9119470   5.9288245   5.8907181   5.8961553   5.8881683   5.8922659
   5.9071683   5.9314110   5.8901448   5.9196672   6.2600089   6.2514260
   6.2512138   6.2562294   6.2455261   6.2429547   6.2505921   6.2463376
   6.2481795   6.2493259   6.2503339   6.2502025   6.2420611   6.2513515
   6.2473993   6.2504125   6.2548207   6.2509593   6.2449797   6.2536974
   6.2584906   6.2517710   6.2596636   6.2574434   5.4562850   5.4622275
   5.4743058   5.4563670   5.4644321   5.4521338   5.4517057   5.4650087
   5.4576041   5.4314204   5.4773371   5.4464589   5.4597066   5.4601429
   5.4617616   5.4467578   5.4608024   5.4421598   5.4564792   5.4320789
   5.4628145   5.4615180   5.4737916   5.4514244   5.4738718   5.4576586
   5.4363226   5.4617675   6.2565262   6.2439791   6.2512012   6.2507933
   5.9237454   5.8759123   5.9217920   5.8693298   5.8838119   5.8776641
   5.8999710   5.8914044   5.9298000   5.8987947   5.9325596   5.9101923
   5.9170412   5.8764167   5.9223529   5.8810486   5.9192404   5.9251581
   5.9124269   5.9177491
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1236008  -0.0004052  -0.1605094   0.0015323  -0.0027198  -0.0594675
  -0.0032530  -0.0664152  -0.0643888  -0.0625235  -0.0191806  -0.0537684
  -0.0007144  -0.0243862  -0.0023754  -0.0166019  -0.0110345  -0.0748862
  -0.0065395  -0.0552982  -0.0140216   0.0015794  -0.0185701  -0.0007605
  -0.0457130  -0.0011956  -0.0980666  -0.0010104  -0.0004401   0.0003066
  -0.0004037   0.0004282   0.0017796   0.0009727   0.0013419   0.0012446
  -0.0000216   0.0017624   0.0003116   0.0024873  -0.0003577   0.0013294
  -0.0001240   0.0018355  -0.0004190   0.0005214  -0.0004624   0.0002262
   0.0011499  -0.0001031   0.0010068  -0.0005260  -0.0001633   0.0007547
  -0.0002780   0.0011871  -0.0002802  -0.0005003  -0.0005611  -0.0004387
   0.0014208  -0.0002769   0.0013407  -0.0005286   0.0009928  -0.0000580
   0.0005949  -0.0005249   0.0004677   0.0014429   0.0012095   0.0011763
   0.0012608  -0.0003549   0.0011326  -0.0002837   0.0003017   0.0066947
   0.0004525   0.0064031   0.0054645   0.0058494   0.0040147   0.0056128
   0.0001947   0.0032876   0.0004562   0.0031093   0.0002182   0.0070999
   0.0002176   0.0064557   0.0010927  -0.0002057   0.0010627  -0.0002061
   0.0063499   0.0003542   0.0078028   0.0000673   1.4049007   3.2749322
   1.2815347   1.3059229   0.7504812   1.7389185   1.3936907   1.7266266
   1.8271593   4.2078356   0.8388545   1.8082738   1.6092023   0.8299630
   1.5204126   1.3560637   0.8418292   4.2092297   3.7265819   4.2087816
   1.3732907   1.2855445  -1.3390232   1.3385229  -0.0135614  -0.2298735
  -0.0119007  -0.2271790  -0.1939885  -0.2655013  -0.2286890  -0.2771408
  -0.0082247  -0.1241144  -0.0056349  -0.1342385  -0.0731988  -0.2439389
  -0.0832036  -0.2576526  -0.0959308  -0.0006454  -0.0961092   0.0013282
  -0.2493507  -0.0016287  -0.2052632  -0.0023605   0.1719827  -0.2143386
  -0.3984475  -0.4411389  -0.2938294   0.2256566   0.2119937   0.1886694
  -0.0176527   0.0006460  -0.0069169  -0.0183977  -0.0230753  -0.0238040
  -0.0232106  -0.0098053  -0.0235291   0.0602029  -0.0265639  -0.0244262
  -0.0256254  -0.0181266  -0.0415265  -0.0251962  -0.0148304   0.0809508
   0.0128045   0.0676829  -0.0124104  -0.0255455   0.0164600  -0.0124117
  -0.0189526   0.0161898  -0.0223253  -0.0260009  -0.0002462  -0.0234699
  -0.0291398  -0.0185373  -0.0220203   0.1085051  -0.0123293  -0.0408366
  -0.0254329  -0.0044723  -0.0175649  -0.0360582  -0.0214570   0.0865067
   0.0149837   0.0843435  -0.0151540  -0.0149090   0.0237519  -0.0121494
  -0.0406486  -0.0156027  -0.0347171  -0.0142024  -0.0253433  -0.0359408
  -0.0570198  -0.0364867  -0.0495451   0.1410365  -0.0010236  -0.0296972
  -0.0577050  -0.0149701  -0.0869686  -0.0758412  -0.0035883   0.1171255
  -0.0195248   0.1438690  -0.0613358  -0.0541486   0.0648696  -0.0264942
   0.0018310  -0.0067752  -0.0230584  -0.0520496  -0.0116545  -0.0322668
  -0.0586444  -0.0181212  -0.0215000   0.0850586  -0.0187804  -0.0386887
  -0.0348676  -0.0132290  -0.0203186  -0.0391406  -0.0077767   0.0849926
   0.0126058   0.0931922   0.0074085  -0.0012839   0.0231416  -0.0142558
   1.2835437   1.2272173   1.6601590   1.5505195   0.1974018  -0.2150441
  -0.1721271  -0.1338896  -0.3130721  -0.2403829  -0.3051715  -0.2690649
  -0.0068248   0.0050555  -0.0040032  -0.0056551   0.0031036   0.0220027
  -0.0085397   0.0142775   0.0099704   0.0178650   0.0162857   0.0205285
  -0.0005540   0.0137522  -0.0038514   0.0131076  -0.0079806   0.0295548
  -0.0097857   0.0212707   0.0002693  -0.0006509  -0.0001779  -0.0012696
   0.0006511  -0.0091991   0.0025462   0.0065026  -0.0024453  -0.0047370
  -0.0035838  -0.0019884   0.0003883  -0.0084378  -0.0031905  -0.0031971
  -0.0026720   0.0002364   0.0000024  -0.0012864   0.0002787  -0.0444101
   0.0008979  -0.0489521  -0.0307453  -0.0507838  -0.0460139  -0.0573619
  -0.0005177  -0.0288506  -0.0008277  -0.0271338  -0.0064351  -0.0591103
  -0.0060525  -0.0627876  -0.0146988  -0.0012772  -0.0132570   0.0020019
  -0.0616859   0.0007409  -0.0532624   0.0010991   0.0011567  -0.0482389
   0.0020501  -0.0570718   0.0041978  -0.0114656   0.0027887  -0.0080095
  -0.0540879  -0.0039518  -0.0527363  -0.0008637  -0.0190695   0.0007031
  -0.0254855  -0.0005976  -0.0528233  -0.0448384  -0.0504705  -0.0403339
  -0.0596044   0.0013864  -0.0527132   0.0023783  -0.0125021   0.0286762
  -0.0054479   0.0287537  -0.0056314  -0.0002722   0.0007563  -0.0011654
   0.0285945   0.0072137   0.0296504  -0.0116741   0.0168337  -0.0043215
   0.0195773   0.0028446   0.0302688   0.0317052   0.0311201   0.0260802
   0.0221751  -0.0080857   0.0319900  -0.0090451  -0.0055969  -0.0030546
   0.0029693  -0.0021715   0.0038465   0.0001766   0.0024229  -0.0050009
   0.0079967   0.0034201   0.0051263   0.0079807   0.0057318  -0.0080690
   0.0065718  -0.0002961   0.0002637   0.0044068   0.0045467   0.0047346
   0.0003376   0.0020759   0.0034723   0.0003105  -0.0023528   0.0002358
  -0.0016329   0.0072860   0.0302047  -0.0074438   0.0210587   0.0056489
   0.0015421  -0.1258922  -0.0004132  -0.1295212  -0.0993453  -0.1164961
  -0.0774473  -0.1124726  -0.0006778  -0.0579160  -0.0001687  -0.0516949
  -0.0074397  -0.1406231  -0.0063252  -0.1224680  -0.0208755   0.0036727
  -0.0259374   0.0032720
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     1984.64 TCPU     1958.95
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     1994.13 TCPU     1968.35
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     1996.42 TCPU     1970.62
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980332123   1455.9980044865
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2001.19 TCPU     1975.37
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  81 ETOT(AU) -4.791873666113E+04 DETOT -5.90E-04 tst  1.56E-03 PX  1.22E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2002.34 TCPU     1976.51
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2007.46 TCPU     1981.54
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2123515E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4042018E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7638 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1978832E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1516987E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4704 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2007.47 TCPU     1981.55
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2007.62 TCPU     1981.69
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2008.55 TCPU     1982.62
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2008.55 TCPU     1982.62
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8672764   5.9206679   5.8681305   5.9272243   5.9939776   5.9707486
   6.0011785   5.9754125   5.9792945   5.9763534   5.9831739   5.9790781
   5.9988125   5.9848375   6.0034112   5.9807670   5.9983698   5.9741702
   5.9925803   5.9781813   5.9875343   6.0010576   5.9916959   5.9920559
   5.9753530   5.9972574   5.9682290   6.0016995   0.9118556   0.8646946
   0.9025363   0.8852060   0.8687198   0.8572083   0.8629995   0.8654443
   0.9001252   0.8957318   0.8957122   0.8864180   0.8743964   0.8643030
   0.8810954   0.8603286   0.8899083   0.9068380   0.8962352   0.8966016
   0.8819141   0.9010556   0.8729465   0.9152435   0.9097550   0.8603540
   0.8929656   0.8667023   0.8785872   0.8867669   0.8968317   0.8870439
   0.8443140   0.8610212   0.8506490   0.8726242   0.8786372   0.8921485
   0.8884497   0.8969926   0.8523246   0.8528346   0.8422608   0.8517762
   0.8800910   0.9067979   0.8560790   0.8943149   0.8575965   0.8400026
   0.8536154   0.8365275   0.8676168   0.8700660   0.8895101   0.8820136
   0.8945059   0.8848920   0.8794468   0.8855021   0.8976770   0.8702094
   0.9032741   0.8657658   0.8856342   0.8863946   0.8890083   0.8948092
   0.8370223   0.8554978   0.8361445   0.8566040  24.8905400  24.8170197
  24.8744197  24.8863553  24.9319616  24.9352060  24.8820962  24.9248546
  24.9399429  24.7124421  24.9306903  24.9366475  24.9193653  24.9512170
  24.8935556  24.8720357  24.9434850  24.7085758  24.8805055  24.7105594
  24.8888231  24.8799633  24.8677489  24.8811485   7.1856892   7.1291500
   7.1851199   7.1135319   7.1209710   7.1066019   7.1208112   7.0972604
   7.1846789   7.1543053   7.1815516   7.1630007   7.1552139   7.1056038
   7.1538489   7.1067549   7.1580078   7.1800486   7.1527491   7.1920612
   7.1188851   7.1929679   7.1252086   7.1844809   8.6667364   8.6767741
   8.6197414   8.6122009   8.6498724   8.6446518   8.6772528   8.6672771
   8.3897055   8.4286079   8.4043878   8.4001817   8.4187301   8.4567825
   8.4545777   8.4587931   8.4535747   8.4634459   8.4236843   8.4524222
   8.4617523   8.4335740   8.4466058   8.4434706   8.4242847   8.4633007
   8.4558073   8.4632687   8.3848459   8.4037339   8.4003192   8.3878542
   8.4054175   8.4480417   8.4191285   8.4166475   8.4466938   8.4707123
   8.4493750   8.4707408   8.4754289   8.4862409   8.4403211   8.4708245
   8.4753036   8.4418626   8.4546477   8.4421118   8.4427092   8.4917666
   8.4965883   8.4838586   8.4106264   8.4156026   8.4168543   8.4109901
   8.4662745   8.5001348   8.4789753   8.4776403   8.4875145   8.5211001
   8.4982145   8.5179758   8.5267634   8.5277429   8.4905039   8.5311139
   8.5170024   8.4859905   8.4859151   8.4859262   8.4988525   8.5373970
   8.5353111   8.5269409   8.4594015   8.4637064   8.4839909   8.4713674
   8.4364908   8.4767099   8.4577059   8.4444988   8.4723219   8.4982994
   8.4719117   8.5008696   8.5014718   8.5051656   8.4646942   8.4934763
   8.4985765   8.4726903   8.4941221   8.4713991   8.4645278   8.5088292
   8.5034182   8.5015962   8.4433949   8.4546371   8.4631090   8.4474008
   8.3539254   8.3566316   8.1123874   8.1854601   9.4491016   9.4480822
   9.4644756   9.4778240   9.4276582   9.4117686   9.3963935   9.4109510
   5.4435894   5.4723516   5.4612351   5.4614956   6.2483185   6.2447729
   6.2468907   6.2480174   6.2431379   6.2418799   6.2432682   6.2447510
   6.2345868   6.2438181   6.2403972   6.2381211   6.2387398   6.2456551
   6.2430155   6.2484508   6.2440606   6.2437245   6.2389730   6.2402604
   5.4516421   5.4513405   5.4663193   5.4687452   5.4514612   5.4704323
   5.4347078   5.4431650   5.4595564   5.4507799   5.4583925   5.4382493
   5.4539482   5.4688651   5.4582297   5.4620800   5.8962089   5.8585745
   5.8947412   5.8662569   5.8541964   5.8514550   5.8550266   5.8576933
   5.8917312   5.8815930   5.8904845   5.8746964   5.8723200   5.8526879
   5.8766166   5.8513894   5.8792474   5.8977762   5.8888609   5.8868883
   5.8595538   5.8934873   5.8582699   5.8964993   5.9319412   5.8929043
   5.9205848   5.8925675   5.9089049   5.9180965   5.9147470   5.9205757
   5.8821570   5.9044013   5.8868726   5.9134118   5.9055757   5.9268096
   5.9121698   5.9287173   5.8906823   5.8962533   5.8881417   5.8924416
   5.9070978   5.9313055   5.8902124   5.9196465   6.2599711   6.2514311
   6.2511966   6.2561750   6.2455543   6.2429977   6.2505644   6.2463395
   6.2481739   6.2493453   6.2503439   6.2501733   6.2420578   6.2513643
   6.2473392   6.2504158   6.2548332   6.2509456   6.2450169   6.2536900
   6.2584884   6.2518217   6.2596892   6.2574592   5.4562296   5.4622293
   5.4742846   5.4563922   5.4644873   5.4521259   5.4517339   5.4649561
   5.4576297   5.4315431   5.4772783   5.4466596   5.4597135   5.4601625
   5.4617340   5.4467507   5.4606944   5.4421876   5.4562894   5.4321078
   5.4627860   5.4614880   5.4738143   5.4515072   5.4738968   5.4575181
   5.4363105   5.4616008   6.2564513   6.2439762   6.2511841   6.2507744
   5.9236278   5.8758985   5.9217240   5.8694144   5.8841387   5.8776892
   5.9000573   5.8912438   5.9297664   5.8992892   5.9324797   5.9106392
   5.9169545   5.8765392   5.9221479   5.8810133   5.9188183   5.9251827
   5.9119959   5.9177871
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1237128  -0.0003764  -0.1606123   0.0015661  -0.0027524  -0.0595121
  -0.0033161  -0.0662682  -0.0637738  -0.0624575  -0.0190721  -0.0538418
  -0.0007807  -0.0237662  -0.0024208  -0.0161822  -0.0112686  -0.0747130
  -0.0067016  -0.0552906  -0.0143043   0.0015436  -0.0190652  -0.0007615
  -0.0458341  -0.0012269  -0.0979589  -0.0010498  -0.0004382   0.0003105
  -0.0004046   0.0004309   0.0017960   0.0009748   0.0013364   0.0012435
  -0.0000255   0.0017489   0.0003160   0.0024630  -0.0003554   0.0013274
  -0.0001162   0.0018325  -0.0003930   0.0005186  -0.0004579   0.0002271
   0.0011523  -0.0000992   0.0010104  -0.0005276  -0.0001649   0.0007621
  -0.0002800   0.0011895  -0.0002782  -0.0004958  -0.0005603  -0.0004309
   0.0014197  -0.0002782   0.0013360  -0.0005348   0.0009912  -0.0000613
   0.0005834  -0.0005296   0.0004716   0.0014323   0.0012095   0.0011659
   0.0012609  -0.0003565   0.0011349  -0.0002844   0.0003048   0.0066973
   0.0004559   0.0064011   0.0054226   0.0058529   0.0039876   0.0056124
   0.0001938   0.0032306   0.0004583   0.0030565   0.0002293   0.0070904
   0.0002273   0.0064485   0.0011270  -0.0002024   0.0011007  -0.0002050
   0.0063554   0.0003524   0.0078109   0.0000639   1.4048288   3.2753561
   1.2809682   1.3059674   0.7495133   1.7388845   1.3937866   1.7268253
   1.8271024   4.2079017   0.8380893   1.8086844   1.6092955   0.8301325
   1.5220332   1.3560036   0.8417012   4.2091473   3.7260557   4.2087971
   1.3732181   1.2855587  -1.3386222   1.3384184  -0.0139637  -0.2296689
  -0.0122747  -0.2270836  -0.1935399  -0.2655473  -0.2278103  -0.2770110
  -0.0085106  -0.1219992  -0.0059953  -0.1319581  -0.0748680  -0.2442579
  -0.0849851  -0.2578263  -0.0983385  -0.0006591  -0.0983402   0.0012910
  -0.2490627  -0.0017034  -0.2052381  -0.0024174   0.1721696  -0.2168419
  -0.3983611  -0.4405950  -0.2940081   0.2252906   0.2137685   0.1886561
  -0.0176495   0.0006990  -0.0068836  -0.0183632  -0.0229700  -0.0238116
  -0.0232110  -0.0098280  -0.0235544   0.0604086  -0.0266380  -0.0243036
  -0.0255961  -0.0181013  -0.0414047  -0.0251849  -0.0148159   0.0807879
   0.0125702   0.0676727  -0.0124445  -0.0255471   0.0164588  -0.0124410
  -0.0189657   0.0161932  -0.0223296  -0.0259727  -0.0001874  -0.0234086
  -0.0290851  -0.0184590  -0.0219942   0.1082935  -0.0123138  -0.0406814
  -0.0254505  -0.0044780  -0.0176151  -0.0360498  -0.0214825   0.0864901
   0.0149193   0.0844668  -0.0151598  -0.0149306   0.0237226  -0.0121218
  -0.0407589  -0.0157964  -0.0347213  -0.0142125  -0.0253742  -0.0359465
  -0.0572921  -0.0366038  -0.0495847   0.1409494  -0.0009502  -0.0296690
  -0.0574612  -0.0149011  -0.0866746  -0.0758771  -0.0035426   0.1168527
  -0.0198876   0.1438371  -0.0611712  -0.0541087   0.0647753  -0.0264551
   0.0018569  -0.0067909  -0.0230419  -0.0518691  -0.0116612  -0.0322456
  -0.0585646  -0.0180681  -0.0214206   0.0850619  -0.0188433  -0.0385489
  -0.0349059  -0.0132966  -0.0201494  -0.0390973  -0.0077309   0.0851163
   0.0124247   0.0931634   0.0073548  -0.0012761   0.0230863  -0.0143121
   1.2842664   1.2278560   1.6599768   1.5508390   0.1972492  -0.2144867
  -0.1722139  -0.1335310  -0.3135722  -0.2402853  -0.3050305  -0.2690525
  -0.0068057   0.0050898  -0.0040094  -0.0056434   0.0031074   0.0219952
  -0.0085312   0.0143214   0.0099179   0.0178904   0.0161350   0.0205212
  -0.0005756   0.0135590  -0.0038550   0.0129067  -0.0079346   0.0295468
  -0.0097123   0.0212608   0.0004285  -0.0006617  -0.0000915  -0.0012664
   0.0006422  -0.0091836   0.0025545   0.0064984  -0.0024062  -0.0047456
  -0.0035824  -0.0019852   0.0004014  -0.0084238  -0.0031772  -0.0031943
  -0.0026950   0.0002409   0.0000205  -0.0012961   0.0002291  -0.0444039
   0.0008497  -0.0489588  -0.0306629  -0.0508097  -0.0457615  -0.0573366
  -0.0005238  -0.0283469  -0.0008756  -0.0267300  -0.0066034  -0.0591003
  -0.0062208  -0.0627596  -0.0150927  -0.0012452  -0.0135393   0.0019897
  -0.0616717   0.0007520  -0.0533201   0.0011172   0.0011786  -0.0483264
   0.0020747  -0.0570889   0.0041432  -0.0117414   0.0027753  -0.0083157
  -0.0540867  -0.0040819  -0.0526834  -0.0009416  -0.0187610   0.0006791
  -0.0250053  -0.0005888  -0.0528808  -0.0445180  -0.0504608  -0.0400138
  -0.0595738   0.0013566  -0.0527452   0.0023412  -0.0125148   0.0287587
  -0.0054746   0.0287598  -0.0056004  -0.0001201   0.0007668  -0.0009874
   0.0285963   0.0072400   0.0296190  -0.0116109   0.0165676  -0.0043189
   0.0193259   0.0028211   0.0303030   0.0315325   0.0310847   0.0259321
   0.0222209  -0.0080797   0.0319986  -0.0090285  -0.0055923  -0.0030476
   0.0029595  -0.0021798   0.0038570   0.0001793   0.0024384  -0.0050001
   0.0080073   0.0034380   0.0051402   0.0080134   0.0057243  -0.0080728
   0.0065552  -0.0003038   0.0002416   0.0044188   0.0045445   0.0047379
   0.0003490   0.0020854   0.0034753   0.0003026  -0.0023501   0.0002228
  -0.0016382   0.0072702   0.0302099  -0.0075020   0.0211121   0.0056195
   0.0014844  -0.1259242  -0.0004944  -0.1294490  -0.0984936  -0.1165429
  -0.0769223  -0.1124894  -0.0006728  -0.0568256  -0.0002217  -0.0507386
  -0.0076824  -0.1404180  -0.0065353  -0.1223423  -0.0215261   0.0036043
  -0.0266628   0.0032495
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2008.60 TCPU     1982.66
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2018.10 TCPU     1992.07
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2020.38 TCPU     1994.34
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980331963   1455.9980045081
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2025.16 TCPU     1999.09
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  82 ETOT(AU) -4.791873723757E+04 DETOT -5.76E-04 tst  1.55E-03 PX  1.18E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2026.30 TCPU     2000.22
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2031.44 TCPU     2005.28
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2124393E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4039842E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7608 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1980503E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1529729E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4693 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2031.45 TCPU     2005.28
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2031.60 TCPU     2005.43
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2032.53 TCPU     2006.35
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2032.53 TCPU     2006.35
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8673272   5.9206831   5.8681819   5.9272175   5.9939546   5.9707824
   6.0011220   5.9754469   5.9794369   5.9763461   5.9832463   5.9790534
   5.9987600   5.9850625   6.0033355   5.9810085   5.9982208   5.9741810
   5.9924956   5.9781725   5.9873652   6.0010942   5.9914381   5.9920871
   5.9753469   5.9972578   5.9682687   6.0016779   0.9117594   0.8647544
   0.9025170   0.8851520   0.8688230   0.8572212   0.8631077   0.8654258
   0.9000995   0.8959176   0.8956497   0.8866485   0.8742910   0.8642870
   0.8809560   0.8603215   0.8897192   0.9068355   0.8960049   0.8966458
   0.8818972   0.9011167   0.8729975   0.9152033   0.9096928   0.8603364
   0.8930285   0.8667652   0.8786598   0.8865319   0.8968361   0.8868147
   0.8443022   0.8609257   0.8506423   0.8724374   0.8788956   0.8921259
   0.8886714   0.8969095   0.8523012   0.8529401   0.8422979   0.8518975
   0.8800184   0.9066840   0.8561475   0.8943190   0.8575659   0.8400199
   0.8536107   0.8365536   0.8677689   0.8700977   0.8895597   0.8819698
   0.8945187   0.8851610   0.8794493   0.8857433   0.8976005   0.8702499
   0.9031432   0.8657623   0.8854158   0.8863899   0.8887687   0.8947934
   0.8370064   0.8554928   0.8361599   0.8565888  24.8905068  24.8170302
  24.8743738  24.8862537  24.9319451  24.9351242  24.8820367  24.9249010
  24.9399100  24.7124210  24.9307349  24.9367043  24.9193304  24.9510789
  24.8936940  24.8720311  24.9433788  24.7086587  24.8804623  24.7105495
  24.8886987  24.8799389  24.8678066  24.8810872   7.1855847   7.1291542
   7.1850025   7.1136194   7.1211924   7.1065812   7.1210741   7.0972894
   7.1845517   7.1548190   7.1814586   7.1634506   7.1547853   7.1055458
   7.1534115   7.1067089   7.1575480   7.1800747   7.1523407   7.1920655
   7.1189476   7.1929198   7.1252071   7.1844923   8.6667469   8.6762651
   8.6197437   8.6123789   8.6497996   8.6446613   8.6774446   8.6672865
   8.3897002   8.4285933   8.4043703   8.4002227   8.4188063   8.4567954
   8.4545181   8.4587543   8.4535844   8.4634838   8.4236573   8.4525421
   8.4617935   8.4336353   8.4467189   8.4434916   8.4243089   8.4633978
   8.4556868   8.4632604   8.3849333   8.4037071   8.4003068   8.3878667
   8.4054597   8.4480460   8.4191063   8.4166722   8.4466978   8.4706972
   8.4493972   8.4707463   8.4754781   8.4862976   8.4403146   8.4709571
   8.4753180   8.4418735   8.4546694   8.4421518   8.4427489   8.4917648
   8.4965233   8.4838503   8.4107119   8.4156025   8.4168274   8.4109704
   8.4662683   8.5000748   8.4789637   8.4776534   8.4875116   8.5211039
   8.4980385   8.5179811   8.5267441   8.5277661   8.4905318   8.5311087
   8.5171093   8.4861317   8.4861200   8.4859351   8.4989100   8.5375098
   8.5352427   8.5269497   8.4595778   8.4637537   8.4839461   8.4714003
   8.4365695   8.4767127   8.4576923   8.4445957   8.4723322   8.4983407
   8.4719880   8.5009535   8.5014986   8.5051874   8.4646812   8.4935801
   8.4985243   8.4726954   8.4942384   8.4714398   8.4645579   8.5088055
   8.5034048   8.5015818   8.4434331   8.4546421   8.4630486   8.4473740
   8.3534051   8.3563487   8.1125315   8.1852301   9.4490655   9.4484751
   9.4644122   9.4777657   9.4272676   9.4118110   9.3965072   9.4111714
   5.4436059   5.4723438   5.4612619   5.4614602   6.2483548   6.2448070
   6.2469217   6.2480353   6.2431637   6.2418889   6.2432866   6.2447586
   6.2346090   6.2437726   6.2404163   6.2380709   6.2387646   6.2456439
   6.2430154   6.2484395   6.2441156   6.2436565   6.2390132   6.2402660
   5.4516710   5.4513067   5.4662942   5.4687489   5.4516438   5.4704212
   5.4348736   5.4431162   5.4595391   5.4507962   5.4583306   5.4383371
   5.4539616   5.4688104   5.4582581   5.4620603   5.8960977   5.8586074
   5.8946729   5.8662486   5.8543278   5.8514347   5.8551495   5.8576085
   5.8916622   5.8818441   5.8903716   5.8749847   5.8722445   5.8527118
   5.8765063   5.8513895   5.8790237   5.8978330   5.8886194   5.8869701
   5.8596035   5.8935239   5.8583276   5.8964947   5.9319049   5.8929021
   5.9206490   5.8926717   5.9090208   5.9179094   5.9148003   5.9203846
   5.8822011   5.9043471   5.8868722   5.9133245   5.9058226   5.9267501
   5.9123862   5.9286110   5.8906474   5.8963510   5.8881159   5.8926169
   5.9070298   5.9312011   5.8902798   5.9196249   6.2599338   6.2514360
   6.2511798   6.2561211   6.2455821   6.2430399   6.2505369   6.2463405
   6.2481686   6.2493647   6.2503540   6.2501440   6.2420543   6.2513769
   6.2472804   6.2504196   6.2548454   6.2509317   6.2450535   6.2536821
   6.2584860   6.2518716   6.2597142   6.2574748   5.4561749   5.4622318
   5.4742631   5.4564181   5.4645426   5.4521187   5.4517626   5.4649047
   5.4576543   5.4316626   5.4772198   5.4468562   5.4597197   5.4601815
   5.4617064   5.4467438   5.4605898   5.4422163   5.4561046   5.4321363
   5.4627580   5.4614589   5.4738362   5.4515888   5.4739215   5.4573810
   5.4362991   5.4614392   6.2563775   6.2439735   6.2511675   6.2507557
   5.9235095   5.8758859   5.9216547   5.8694993   5.8844640   5.8777146
   5.9001456   5.8910863   5.9297316   5.8997710   5.9323981   5.9110735
   5.9168655   5.8766585   5.9219441   5.8809787   5.9184092   5.9252070
   5.9115791   5.9178248
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1238254  -0.0003493  -0.1607087   0.0015977  -0.0027855  -0.0595560
  -0.0033808  -0.0661219  -0.0631629  -0.0623896  -0.0189660  -0.0539168
  -0.0008469  -0.0231637  -0.0024675  -0.0157790  -0.0115011  -0.0745418
  -0.0068622  -0.0552854  -0.0145790   0.0015091  -0.0195475  -0.0007621
  -0.0459582  -0.0012574  -0.0978479  -0.0010881  -0.0004363   0.0003143
  -0.0004054   0.0004335   0.0018122   0.0009769   0.0013307   0.0012423
  -0.0000294   0.0017346   0.0003204   0.0024380  -0.0003530   0.0013253
  -0.0001082   0.0018294  -0.0003665   0.0005156  -0.0004525   0.0002280
   0.0011546  -0.0000951   0.0010140  -0.0005292  -0.0001665   0.0007696
  -0.0002819   0.0011917  -0.0002763  -0.0004905  -0.0005595  -0.0004224
   0.0014185  -0.0002794   0.0013314  -0.0005408   0.0009888  -0.0000646
   0.0005714  -0.0005343   0.0004755   0.0014217   0.0012096   0.0011555
   0.0012609  -0.0003582   0.0011371  -0.0002850   0.0003080   0.0066998
   0.0004594   0.0063990   0.0053806   0.0058563   0.0039606   0.0056121
   0.0001930   0.0031736   0.0004606   0.0030041   0.0002406   0.0070808
   0.0002374   0.0064413   0.0011614  -0.0001992   0.0011388  -0.0002040
   0.0063609   0.0003507   0.0078186   0.0000606   1.4047549   3.2757863
   1.2804147   1.3059839   0.7485454   1.7388516   1.3938744   1.7270263
   1.8270461   4.2079663   0.8373319   1.8090980   1.6093902   0.8302930
   1.5236642   1.3559479   0.8415725   4.2090652   3.7255393   4.2088124
   1.3731278   1.2855735  -1.3382289   1.3383121  -0.0143724  -0.2294638
  -0.0126542  -0.2269876  -0.1930869  -0.2655963  -0.2269293  -0.2768815
  -0.0088077  -0.1199326  -0.0063650  -0.1297251  -0.0765273  -0.2445739
  -0.0867553  -0.2579965  -0.1006787  -0.0006720  -0.1005057   0.0012545
  -0.2487750  -0.0017794  -0.2052172  -0.0024758   0.1723570  -0.2193366
  -0.3982752  -0.4400538  -0.2941855   0.2249329   0.2155019   0.1886387
  -0.0176459   0.0007560  -0.0068510  -0.0183293  -0.0228632  -0.0238186
  -0.0232123  -0.0098510  -0.0235795   0.0606120  -0.0267123  -0.0241833
  -0.0255672  -0.0180761  -0.0412824  -0.0251744  -0.0148011   0.0806275
   0.0123412   0.0676626  -0.0124785  -0.0255485   0.0164586  -0.0124698
  -0.0189785   0.0161989  -0.0223347  -0.0259441  -0.0001293  -0.0233474
  -0.0290311  -0.0183799  -0.0219688   0.1080832  -0.0122992  -0.0405233
  -0.0254687  -0.0044832  -0.0176653  -0.0360405  -0.0215079   0.0864733
   0.0148560   0.0845907  -0.0151659  -0.0149521   0.0236943  -0.0120940
  -0.0408699  -0.0159898  -0.0347259  -0.0142213  -0.0254041  -0.0359516
  -0.0575667  -0.0367188  -0.0496244   0.1408624  -0.0008777  -0.0296403
  -0.0572174  -0.0148305  -0.0863780  -0.0759132  -0.0034973   0.1165810
  -0.0202426   0.1438046  -0.0610062  -0.0540683   0.0646820  -0.0264162
   0.0018835  -0.0068047  -0.0230261  -0.0516858  -0.0116675  -0.0322248
  -0.0584794  -0.0180143  -0.0213413   0.0850656  -0.0189063  -0.0384069
  -0.0349438  -0.0133644  -0.0199836  -0.0390539  -0.0076851   0.0852393
   0.0122440   0.0931337   0.0073017  -0.0012686   0.0230315  -0.0143688
   1.2849938   1.2284914   1.6597928   1.5511580   0.1971019  -0.2139125
  -0.1723001  -0.1331817  -0.3140775  -0.2401858  -0.3048877  -0.2690258
  -0.0067863   0.0051236  -0.0040157  -0.0056317   0.0031117   0.0219872
  -0.0085227   0.0143640   0.0098633   0.0179157   0.0159827   0.0205138
  -0.0005960   0.0133624  -0.0038579   0.0127039  -0.0078876   0.0295379
  -0.0096372   0.0212495   0.0005891  -0.0006712  -0.0000012  -0.0012630
   0.0006337  -0.0091682   0.0025629   0.0064923  -0.0023665  -0.0047542
  -0.0035812  -0.0019820   0.0004145  -0.0084096  -0.0031639  -0.0031913
  -0.0027176   0.0002455   0.0000387  -0.0013058   0.0001786  -0.0443970
   0.0008009  -0.0489637  -0.0305788  -0.0508360  -0.0455077  -0.0573105
  -0.0005321  -0.0278495  -0.0009248  -0.0263299  -0.0067714  -0.0590896
  -0.0063907  -0.0627302  -0.0154798  -0.0012135  -0.0138168   0.0019776
  -0.0616561   0.0007618  -0.0533772   0.0011340   0.0011995  -0.0484134
   0.0020977  -0.0571039   0.0040893  -0.0120146   0.0027622  -0.0086207
  -0.0540844  -0.0042138  -0.0526300  -0.0010227  -0.0184565   0.0006545
  -0.0245312  -0.0005817  -0.0529376  -0.0441973  -0.0504511  -0.0396929
  -0.0595413   0.0013264  -0.0527757   0.0023033  -0.0125257   0.0288403
  -0.0054999   0.0287649  -0.0055696   0.0000345   0.0007773  -0.0008062
   0.0285965   0.0072685   0.0295868  -0.0115443   0.0162988  -0.0043157
   0.0190735   0.0027988   0.0303368   0.0313587   0.0310495   0.0257817
   0.0222650  -0.0080736   0.0320058  -0.0090114  -0.0055878  -0.0030408
   0.0029499  -0.0021882   0.0038675   0.0001820   0.0024545  -0.0049994
   0.0080176   0.0034562   0.0051538   0.0080457   0.0057166  -0.0080765
   0.0065380  -0.0003111   0.0002195   0.0044297   0.0045420   0.0047413
   0.0003596   0.0020946   0.0034784   0.0002947  -0.0023472   0.0002093
  -0.0016434   0.0072533   0.0302134  -0.0075582   0.0211648   0.0055912
   0.0014252  -0.1259532  -0.0005773  -0.1293741  -0.0976417  -0.1165865
  -0.0763982  -0.1125076  -0.0006706  -0.0557473  -0.0002764  -0.0497959
  -0.0079280  -0.1402130  -0.0067493  -0.1222177  -0.0221728   0.0035369
  -0.0273832   0.0032274
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2032.59 TCPU     2006.40
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2042.08 TCPU     2015.80
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2044.37 TCPU     2018.08
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980331812   1455.9980045295
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2049.15 TCPU     2022.82
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  83 ETOT(AU) -4.791873780057E+04 DETOT -5.63E-04 tst  1.52E-03 PX  1.15E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2050.29 TCPU     2023.96
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2055.48 TCPU     2029.07
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2125250E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4037623E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7579 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1982150E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1542121E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4682 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2055.49 TCPU     2029.08
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2055.64 TCPU     2029.22
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2056.57 TCPU     2030.15
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2056.57 TCPU     2030.15
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8673775   5.9206982   5.8682333   5.9272102   5.9939312   5.9708164
   6.0010649   5.9754815   5.9795789   5.9763391   5.9833186   5.9790286
   5.9987072   5.9852816   6.0032599   5.9812454   5.9980726   5.9741919
   5.9924108   5.9781639   5.9872001   6.0011299   5.9911868   5.9921171
   5.9753405   5.9972578   5.9683083   6.0016564   0.9116639   0.8648138
   0.9024968   0.8850995   0.8689259   0.8572345   0.8632154   0.8654068
   0.9000727   0.8960990   0.8955868   0.8868744   0.8741869   0.8642714
   0.8808175   0.8603144   0.8895361   0.9068331   0.8957819   0.8966893
   0.8818807   0.9011763   0.8730478   0.9151638   0.9096315   0.8603198
   0.8930900   0.8668266   0.8787315   0.8863036   0.8968407   0.8865924
   0.8442910   0.8608307   0.8506354   0.8722521   0.8791483   0.8921022
   0.8888883   0.8968260   0.8522779   0.8530448   0.8423346   0.8520188
   0.8799475   0.9065710   0.8562155   0.8943218   0.8575346   0.8400373
   0.8536053   0.8365796   0.8679206   0.8701295   0.8896100   0.8819266
   0.8945303   0.8854244   0.8794502   0.8859786   0.8975235   0.8702894
   0.9030129   0.8657588   0.8852026   0.8863856   0.8885349   0.8947782
   0.8369904   0.8554880   0.8361757   0.8565738  24.8904740  24.8170409
  24.8743284  24.8861516  24.9319301  24.9350441  24.8819783  24.9249467
  24.9398778  24.7124005  24.9307806  24.9367594  24.9192968  24.9509411
  24.8938316  24.8720265  24.9432726  24.7087409  24.8804197  24.7105400
  24.8885757  24.8799146  24.8678637  24.8810264   7.1854784   7.1291600
   7.1848843   7.1137068   7.1214140   7.1065602   7.1213366   7.0973181
   7.1844222   7.1553187   7.1813625   7.1638869   7.1543607   7.1054889
   7.1529781   7.1066635   7.1571085   7.1800999   7.1519517   7.1920699
   7.1190093   7.1928720   7.1252059   7.1845025   8.6667572   8.6757584
   8.6197461   8.6125536   8.6497275   8.6446697   8.6776305   8.6672953
   8.3896944   8.4285802   8.4043529   8.4002629   8.4188826   8.4568083
   8.4544594   8.4587168   8.4535938   8.4635197   8.4236297   8.4526588
   8.4618328   8.4336949   8.4468310   8.4435122   8.4243348   8.4634940
   8.4555709   8.4632523   8.3850189   8.4036811   8.4002948   8.3878787
   8.4055011   8.4480510   8.4190846   8.4166965   8.4467019   8.4706834
   8.4494188   8.4707531   8.4755258   8.4863536   8.4403081   8.4710881
   8.4753307   8.4418844   8.4546900   8.4421915   8.4427890   8.4917636
   8.4964595   8.4838417   8.4107960   8.4156023   8.4168011   8.4109508
   8.4662610   8.5000153   8.4789524   8.4776662   8.4875096   8.5211080
   8.4978637   8.5179871   8.5267252   8.5277900   8.4905594   8.5311045
   8.5172140   8.4862710   8.4863236   8.4859434   8.4989668   8.5376205
   8.5351757   8.5269586   8.4597520   8.4638010   8.4839022   8.4714326
   8.4366472   8.4767162   8.4576791   8.4446920   8.4723431   8.4983810
   8.4720636   8.5010363   8.5015246   8.5052084   8.4646678   8.4936828
   8.4984739   8.4727008   8.4943541   8.4714806   8.4645889   8.5087823
   8.5033907   8.5015682   8.4434696   8.4546468   8.4629890   8.4473469
   8.3528884   8.3560688   8.1126758   8.1850025   9.4490295   9.4488653
   9.4643501   9.4777081   9.4268774   9.4118532   9.3966194   9.4113908
   5.4436222   5.4723360   5.4612881   5.4614250   6.2483909   6.2448405
   6.2469523   6.2480526   6.2431886   6.2418975   6.2433045   6.2447658
   6.2346311   6.2437282   6.2404361   6.2380211   6.2387895   6.2456330
   6.2430152   6.2484287   6.2441684   6.2435887   6.2390519   6.2402714
   5.4516995   5.4512730   5.4662696   5.4687523   5.4518224   5.4704091
   5.4350359   5.4430675   5.4595223   5.4508132   5.4582698   5.4384247
   5.4539760   5.4687565   5.4582866   5.4620402   5.8959871   5.8586406
   5.8946043   5.8662419   5.8544591   5.8514154   5.8552724   5.8575250
   5.8915930   5.8820893   5.8902592   5.8752666   5.8721685   5.8527353
   5.8763957   5.8513897   5.8788075   5.8978887   5.8883864   5.8870500
   5.8596525   5.8935589   5.8583844   5.8964899   5.9318694   5.8929009
   5.9207111   5.8927737   5.9091342   5.9177280   5.9148528   5.9201994
   5.8822446   5.9042924   5.8868717   5.9132367   5.9060631   5.9266904
   5.9125964   5.9285058   5.8906132   5.8964483   5.8880908   5.8927917
   5.9069642   5.9310978   5.8903472   5.9196024   6.2598968   6.2514409
   6.2511635   6.2560679   6.2456095   6.2430813   6.2505097   6.2463405
   6.2481638   6.2493841   6.2503641   6.2501147   6.2420508   6.2513895
   6.2472230   6.2504236   6.2548571   6.2509176   6.2450895   6.2536740
   6.2584835   6.2519208   6.2597389   6.2574904   5.4561207   5.4622349
   5.4742413   5.4564447   5.4645979   5.4521119   5.4517918   5.4648545
   5.4576779   5.4317789   5.4771617   5.4470486   5.4597252   5.4601999
   5.4616790   5.4467372   5.4604886   5.4422459   5.4559248   5.4321645
   5.4627303   5.4614307   5.4738573   5.4516692   5.4739460   5.4572477
   5.4362883   5.4612828   6.2563046   6.2439708   6.2511513   6.2507374
   5.9233905   5.8758745   5.9215843   5.8695846   5.8847876   5.8777404
   5.9002361   5.8909318   5.9296956   5.9002405   5.9323150   5.9114956
   5.9167741   5.8767747   5.9217414   5.8809450   5.9180132   5.9252311
   5.9111764   5.9178623
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1239384  -0.0003239  -0.1607986   0.0016272  -0.0028191  -0.0595990
  -0.0034469  -0.0659764  -0.0625563  -0.0623199  -0.0188620  -0.0539933
  -0.0009130  -0.0225785  -0.0025155  -0.0153919  -0.0117321  -0.0743726
  -0.0070213  -0.0552823  -0.0148455   0.0014757  -0.0200168  -0.0007624
  -0.0460851  -0.0012872  -0.0977337  -0.0011253  -0.0004344   0.0003182
  -0.0004063   0.0004359   0.0018280   0.0009790   0.0013249   0.0012411
  -0.0000332   0.0017195   0.0003250   0.0024124  -0.0003503   0.0013232
  -0.0001001   0.0018262  -0.0003397   0.0005127  -0.0004463   0.0002289
   0.0011568  -0.0000910   0.0010176  -0.0005307  -0.0001681   0.0007769
  -0.0002837   0.0011938  -0.0002743  -0.0004847  -0.0005586  -0.0004133
   0.0014174  -0.0002803   0.0013267  -0.0005464   0.0009858  -0.0000679
   0.0005589  -0.0005389   0.0004793   0.0014110   0.0012095   0.0011449
   0.0012608  -0.0003598   0.0011393  -0.0002857   0.0003112   0.0067022
   0.0004629   0.0063967   0.0053384   0.0058595   0.0039335   0.0056119
   0.0001924   0.0031169   0.0004630   0.0029522   0.0002521   0.0070712
   0.0002476   0.0064342   0.0011957  -0.0001960   0.0011769  -0.0002029
   0.0063664   0.0003490   0.0078259   0.0000574   1.4046791   3.2762223
   1.2798739   1.3059732   0.7475775   1.7388198   1.3939545   1.7272290
   1.8269903   4.2080294   0.8365820   1.8095139   1.6094863   0.8304445
   1.5253043   1.3558967   0.8414430   4.2089836   3.7250329   4.2088277
   1.3730206   1.2855888  -1.3378432   1.3382041  -0.0147874  -0.2292583
  -0.0130392  -0.2268910  -0.1926297  -0.2656479  -0.2260464  -0.2767522
  -0.0091159  -0.1179144  -0.0067438  -0.1275394  -0.0781761  -0.2448867
  -0.0885135  -0.2581632  -0.1029506  -0.0006842  -0.1026052   0.0012190
  -0.2484877  -0.0018565  -0.2052002  -0.0025357   0.1725450  -0.2218221
  -0.3981900  -0.4395159  -0.2943614   0.2245832   0.2171945   0.1886173
  -0.0176417   0.0008171  -0.0068190  -0.0182958  -0.0227552  -0.0238250
  -0.0232144  -0.0098743  -0.0236044   0.0608128  -0.0267868  -0.0240655
  -0.0255387  -0.0180511  -0.0411596  -0.0251647  -0.0147861   0.0804694
   0.0121175   0.0676526  -0.0125125  -0.0255497   0.0164595  -0.0124981
  -0.0189908   0.0162069  -0.0223404  -0.0259154  -0.0000719  -0.0232865
  -0.0289779  -0.0183002  -0.0219441   0.1078742  -0.0122854  -0.0403629
  -0.0254876  -0.0044881  -0.0177154  -0.0360303  -0.0215331   0.0864563
   0.0147937   0.0847150  -0.0151723  -0.0149734   0.0236670  -0.0120660
  -0.0409815  -0.0161830  -0.0347307  -0.0142289  -0.0254332  -0.0359561
  -0.0578433  -0.0368315  -0.0496641   0.1407756  -0.0008061  -0.0296111
  -0.0569743  -0.0147585  -0.0860793  -0.0759498  -0.0034524   0.1163107
  -0.0205898   0.1437717  -0.0608409  -0.0540276   0.0645898  -0.0263774
   0.0019107  -0.0068168  -0.0230109  -0.0515002  -0.0116734  -0.0322043
  -0.0583892  -0.0179599  -0.0212622   0.0850699  -0.0189693  -0.0382630
  -0.0349812  -0.0134324  -0.0198210  -0.0390106  -0.0076393   0.0853615
   0.0120638   0.0931034   0.0072492  -0.0012612   0.0229774  -0.0144259
   1.2857255   1.2291234   1.6596073   1.5514762   0.1969597  -0.2133228
  -0.1723856  -0.1328413  -0.3145874  -0.2400845  -0.3047435  -0.2689854
  -0.0067664   0.0051569  -0.0040221  -0.0056200   0.0031162   0.0219787
  -0.0085142   0.0144051   0.0098067   0.0179409   0.0158291   0.0205061
  -0.0006154   0.0131631  -0.0038602   0.0124995  -0.0078397   0.0295282
  -0.0095607   0.0212370   0.0007509  -0.0006794   0.0000925  -0.0012597
   0.0006256  -0.0091528   0.0025715   0.0064844  -0.0023262  -0.0047629
  -0.0035801  -0.0019790   0.0004277  -0.0083953  -0.0031506  -0.0031882
  -0.0027398   0.0002502   0.0000570  -0.0013155   0.0001273  -0.0443895
   0.0007515  -0.0489670  -0.0304932  -0.0508628  -0.0452525  -0.0572838
  -0.0005425  -0.0273584  -0.0009753  -0.0259336  -0.0069391  -0.0590782
  -0.0065620  -0.0626997  -0.0158597  -0.0011822  -0.0140891   0.0019655
  -0.0616393   0.0007705  -0.0534337   0.0011495   0.0012194  -0.0484998
   0.0021193  -0.0571169   0.0040360  -0.0122848   0.0027492  -0.0089243
  -0.0540813  -0.0043474  -0.0525760  -0.0011069  -0.0181560   0.0006293
  -0.0240634  -0.0005763  -0.0529938  -0.0438764  -0.0504413  -0.0393711
  -0.0595069   0.0012956  -0.0528046   0.0022644  -0.0125350   0.0289209
  -0.0055240   0.0287691  -0.0055391   0.0001914   0.0007877  -0.0006221
   0.0285951   0.0072992   0.0295541  -0.0114745   0.0160278  -0.0043120
   0.0188205   0.0027777   0.0303702   0.0311839   0.0310146   0.0256292
   0.0223075  -0.0080672   0.0320117  -0.0089939  -0.0055832  -0.0030343
   0.0029405  -0.0021965   0.0038782   0.0001847   0.0024711  -0.0049988
   0.0080277   0.0034747   0.0051670   0.0080775   0.0057086  -0.0080801
   0.0065203  -0.0003182   0.0001973   0.0044395   0.0045392   0.0047446
   0.0003694   0.0021035   0.0034813   0.0002866  -0.0023441   0.0001953
  -0.0016486   0.0072353   0.0302152  -0.0076126   0.0212168   0.0055640
   0.0013644  -0.1259792  -0.0006618  -0.1292964  -0.0967900  -0.1166272
  -0.0758751  -0.1125272  -0.0006711  -0.0546821  -0.0003327  -0.0488672
  -0.0081764  -0.1400082  -0.0069672  -0.1220943  -0.0228149   0.0034705
  -0.0280978   0.0032055
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2056.64 TCPU     2030.21
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2066.13 TCPU     2039.61
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2068.42 TCPU     2041.88
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980331667   1455.9980045505
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2073.20 TCPU     2046.63
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  84 ETOT(AU) -4.791873835045E+04 DETOT -5.50E-04 tst  1.54E-03 PX  1.11E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2074.34 TCPU     2047.76
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2079.53 TCPU     2052.87
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2126079E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4035362E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7550 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1983775E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1554163E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4671 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2079.53 TCPU     2052.88
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2079.68 TCPU     2053.02
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2080.62 TCPU     2053.95
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2080.62 TCPU     2053.95
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8674273   5.9207132   5.8682846   5.9272022   5.9939074   5.9708508
   6.0010072   5.9755164   5.9797203   5.9763326   5.9833909   5.9790037
   5.9986541   5.9854951   6.0031844   5.9814777   5.9979253   5.9742029
   5.9923258   5.9781554   5.9870392   6.0011648   5.9909421   5.9921460
   5.9753339   5.9972573   5.9683480   6.0016351   0.9115690   0.8648728
   0.9024757   0.8850485   0.8690285   0.8572480   0.8633228   0.8653875
   0.9000448   0.8962762   0.8955237   0.8870955   0.8740841   0.8642563
   0.8806801   0.8603074   0.8893590   0.9068308   0.8955663   0.8967320
   0.8818646   0.9012343   0.8730975   0.9151250   0.9095712   0.8603043
   0.8931500   0.8668865   0.8788023   0.8860820   0.8968454   0.8863768
   0.8442804   0.8607363   0.8506284   0.8720685   0.8793953   0.8920774
   0.8891001   0.8967422   0.8522549   0.8531488   0.8423707   0.8521402
   0.8798783   0.9064588   0.8562830   0.8943234   0.8575027   0.8400548
   0.8535990   0.8366054   0.8680721   0.8701611   0.8896611   0.8818838
   0.8945406   0.8856822   0.8794495   0.8862082   0.8974460   0.8703280
   0.9028833   0.8657554   0.8849947   0.8863817   0.8883071   0.8947636
   0.8369742   0.8554834   0.8361920   0.8565590  24.8904416  24.8170518
  24.8742836  24.8860492  24.9319165  24.9349655  24.8819208  24.9249917
  24.9398463  24.7123806  24.9308275  24.9368130  24.9192645  24.9508038
  24.8939683  24.8720219  24.9431663  24.7088225  24.8803777  24.7105308
  24.8884542  24.8798903  24.8679203  24.8809663   7.1853701   7.1291674
   7.1847652   7.1137942   7.1216357   7.1065389   7.1215987   7.0973466
   7.1842906   7.1558049   7.1812634   7.1643101   7.1539401   7.1054330
   7.1525490   7.1066189   7.1566888   7.1801243   7.1515813   7.1920743
   7.1190701   7.1928246   7.1252050   7.1845113   8.6667671   8.6752538
   8.6197486   8.6127248   8.6496562   8.6446770   8.6778107   8.6673036
   8.3896881   8.4285686   8.4043358   8.4003025   8.4189589   8.4568212
   8.4544014   8.4586808   8.4536028   8.4635536   8.4236017   8.4527723
   8.4618705   8.4337530   8.4469422   8.4435326   8.4243623   8.4635894
   8.4554595   8.4632444   8.3851028   8.4036560   8.4002832   8.3878904
   8.4055418   8.4480567   8.4190634   8.4167206   8.4467060   8.4706706
   8.4494400   8.4707610   8.4755719   8.4864088   8.4403018   8.4712176
   8.4753419   8.4418952   8.4547096   8.4422310   8.4428297   8.4917629
   8.4963972   8.4838327   8.4108785   8.4156021   8.4167754   8.4109314
   8.4662526   8.4999562   8.4789416   8.4776787   8.4875085   8.5211125
   8.4976903   8.5179938   8.5267070   8.5278145   8.4905866   8.5311013
   8.5173166   8.4864081   8.4865259   8.4859510   8.4990228   8.5377292
   8.5351103   8.5269675   8.4599241   8.4638481   8.4838592   8.4714643
   8.4367238   8.4767202   8.4576666   8.4447877   8.4723543   8.4984202
   8.4721383   8.5011179   8.5015499   8.5052289   8.4646540   8.4937844
   8.4984251   8.4727067   8.4944692   8.4715216   8.4646208   8.5087595
   8.5033758   8.5015552   8.4435046   8.4546513   8.4629303   8.4473194
   8.3523753   8.3557916   8.1128202   8.1847774   9.4489938   9.4492525
   9.4642894   9.4776513   9.4264877   9.4118952   9.3967301   9.4116093
   5.4436382   5.4723282   5.4613137   5.4613901   6.2484267   6.2448734
   6.2469825   6.2480692   6.2432125   6.2419058   6.2433219   6.2447726
   6.2346531   6.2436851   6.2404563   6.2379719   6.2388145   6.2456224
   6.2430148   6.2484183   6.2442191   6.2435210   6.2390890   6.2402764
   5.4517276   5.4512393   5.4662455   5.4687551   5.4519969   5.4703959
   5.4351945   5.4430189   5.4595059   5.4508307   5.4582102   5.4385122
   5.4539914   5.4687033   5.4583154   5.4620199   5.8958768   5.8586740
   5.8945354   5.8662367   5.8545902   5.8513971   5.8553953   5.8574427
   5.8915238   5.8823287   5.8901475   5.8755423   5.8720918   5.8527583
   5.8762848   5.8513897   5.8785987   5.8979434   5.8881617   5.8871281
   5.8597008   5.8935924   5.8584404   5.8964850   5.9318347   5.8929006
   5.9207712   5.8928734   5.9092453   5.9175522   5.9149045   5.9200201
   5.8822876   5.9042373   5.8868709   5.9131486   5.9062975   5.9266305
   5.9128004   5.9284015   5.8905797   5.8965452   5.8880665   5.8929661
   5.9069009   5.9309956   5.8904145   5.9195790   6.2598603   6.2514456
   6.2511478   6.2560153   6.2456365   6.2431217   6.2504828   6.2463396
   6.2481594   6.2494036   6.2503742   6.2500856   6.2420473   6.2514019
   6.2471671   6.2504281   6.2548685   6.2509033   6.2451249   6.2536656
   6.2584808   6.2519692   6.2597630   6.2575059   5.4560672   5.4622385
   5.4742193   5.4564720   5.4646533   5.4521058   5.4518216   5.4648055
   5.4577004   5.4318920   5.4771040   5.4472368   5.4597299   5.4602177
   5.4616516   5.4467309   5.4603908   5.4422764   5.4557501   5.4321924
   5.4627032   5.4614033   5.4738775   5.4517483   5.4739702   5.4571181
   5.4362782   5.4611318   6.2562329   6.2439682   6.2511356   6.2507194
   5.9232707   5.8758643   5.9215127   5.8696702   5.8851094   5.8777665
   5.9003285   5.8907802   5.9296582   5.9006980   5.9322303   5.9119056
   5.9166804   5.8768878   5.9215398   5.8809120   5.9176301   5.9252549
   5.9107877   5.9178995
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1240518  -0.0003000  -0.1608825   0.0016546  -0.0028533  -0.0596409
  -0.0035145  -0.0658316  -0.0619542  -0.0622485  -0.0187601  -0.0540712
  -0.0009790  -0.0220106  -0.0025648  -0.0150205  -0.0119616  -0.0742055
  -0.0071790  -0.0552812  -0.0151039   0.0014434  -0.0204729  -0.0007622
  -0.0462144  -0.0013162  -0.0976167  -0.0011615  -0.0004326   0.0003220
  -0.0004071   0.0004383   0.0018436   0.0009812   0.0013190   0.0012399
  -0.0000369   0.0017038   0.0003296   0.0023862  -0.0003474   0.0013211
  -0.0000919   0.0018230  -0.0003127   0.0005097  -0.0004394   0.0002298
   0.0011590  -0.0000867   0.0010212  -0.0005321  -0.0001696   0.0007841
  -0.0002854   0.0011958  -0.0002724  -0.0004782  -0.0005578  -0.0004037
   0.0014162  -0.0002810   0.0013220  -0.0005518   0.0009821  -0.0000713
   0.0005460  -0.0005434   0.0004831   0.0014004   0.0012095   0.0011344
   0.0012606  -0.0003615   0.0011414  -0.0002862   0.0003146   0.0067044
   0.0004666   0.0063942   0.0052961   0.0058625   0.0039066   0.0056118
   0.0001919   0.0030604   0.0004655   0.0029007   0.0002637   0.0070615
   0.0002581   0.0064271   0.0012300  -0.0001928   0.0012149  -0.0002018
   0.0063719   0.0003475   0.0078328   0.0000544   1.4046017   3.2766637
   1.2793453   1.3059361   0.7466100   1.7387891   1.3940268   1.7274331
   1.8269349   4.2080909   0.8358392   1.8099314   1.6095839   0.8305873
   1.5269521   1.3558497   0.8413128   4.2089024   3.7245365   4.2088427
   1.3728972   1.2856046  -1.3374649   1.3380945  -0.0152087  -0.2290523
  -0.0134296  -0.2267934  -0.1921684  -0.2657022  -0.2251620  -0.2766234
  -0.0094353  -0.1159440  -0.0071320  -0.1254009  -0.0798139  -0.2451963
  -0.0902592  -0.2583267  -0.1051533  -0.0006955  -0.1046381   0.0011843
  -0.2482010  -0.0019348  -0.2051869  -0.0025972   0.1727335  -0.2242976
  -0.3981055  -0.4389820  -0.2945359   0.2242417   0.2188471   0.1885922
  -0.0176371   0.0008820  -0.0067878  -0.0182627  -0.0226459  -0.0238309
  -0.0232173  -0.0098979  -0.0236292   0.0610109  -0.0268614  -0.0239501
  -0.0255106  -0.0180263  -0.0410366  -0.0251557  -0.0147710   0.0803138
   0.0118993   0.0676427  -0.0125464  -0.0255507   0.0164614  -0.0125260
  -0.0190028   0.0162170  -0.0223467  -0.0258866  -0.0000152  -0.0232260
  -0.0289253  -0.0182202  -0.0219200   0.1076669  -0.0122725  -0.0402004
  -0.0255070  -0.0044925  -0.0177654  -0.0360194  -0.0215582   0.0864393
   0.0147324   0.0848398  -0.0151788  -0.0149946   0.0236406  -0.0120377
  -0.0410936  -0.0163757  -0.0347358  -0.0142351  -0.0254614  -0.0359599
  -0.0581214  -0.0369421  -0.0497036   0.1406889  -0.0007355  -0.0295815
  -0.0567320  -0.0146851  -0.0857788  -0.0759867  -0.0034078   0.1160420
  -0.0209292   0.1437385  -0.0606755  -0.0539866   0.0644988  -0.0263388
   0.0019385  -0.0068271  -0.0229963  -0.0513127  -0.0116788  -0.0321842
  -0.0582943  -0.0179052  -0.0211835   0.0850746  -0.0190323  -0.0381177
  -0.0350180  -0.0135005  -0.0196616  -0.0389673  -0.0075934   0.0854825
   0.0118844   0.0930722   0.0071974  -0.0012540   0.0229239  -0.0144834
   1.2864613   1.2297523   1.6594206   1.5517932   0.1968225  -0.2127191
  -0.1724704  -0.1325095  -0.3151016  -0.2399815  -0.3045980  -0.2689320
  -0.0067462   0.0051898  -0.0040286  -0.0056083   0.0031212   0.0219699
  -0.0085057   0.0144448   0.0097481   0.0179660   0.0156741   0.0204983
  -0.0006337   0.0129613  -0.0038620   0.0122940  -0.0077910   0.0295178
  -0.0094826   0.0212232   0.0009138  -0.0006864   0.0001895  -0.0012563
   0.0006178  -0.0091375   0.0025801   0.0064749  -0.0022854  -0.0047716
  -0.0035792  -0.0019760   0.0004408  -0.0083808  -0.0031374  -0.0031850
  -0.0027615   0.0002550   0.0000753  -0.0013251   0.0000751  -0.0443815
   0.0007016  -0.0489685  -0.0304059  -0.0508900  -0.0449961  -0.0572565
  -0.0005550  -0.0268740  -0.0010270  -0.0255415  -0.0071064  -0.0590661
  -0.0067346  -0.0626680  -0.0162325  -0.0011513  -0.0143563   0.0019534
  -0.0616214   0.0007779  -0.0534895   0.0011638   0.0012384  -0.0485855
   0.0021395  -0.0571281   0.0039835  -0.0125521   0.0027364  -0.0092259
  -0.0540773  -0.0044826  -0.0525217  -0.0011940  -0.0178597   0.0006036
  -0.0236023  -0.0005726  -0.0530493  -0.0435556  -0.0504315  -0.0390487
  -0.0594707   0.0012643  -0.0528319   0.0022245  -0.0125428   0.0290005
  -0.0055469   0.0287724  -0.0055089   0.0003502   0.0007982  -0.0004355
   0.0285923   0.0073320   0.0295208  -0.0114017   0.0157551  -0.0043077
   0.0185673   0.0027577   0.0304033   0.0310082   0.0309799   0.0254747
   0.0223484  -0.0080606   0.0320164  -0.0089758  -0.0055787  -0.0030280
   0.0029313  -0.0022049   0.0038891   0.0001874   0.0024882  -0.0049982
   0.0080376   0.0034934   0.0051800   0.0081088   0.0057004  -0.0080836
   0.0065021  -0.0003249   0.0001752   0.0044483   0.0045361   0.0047479
   0.0003784   0.0021119   0.0034842   0.0002785  -0.0023408   0.0001808
  -0.0016538   0.0072162   0.0302155  -0.0076653   0.0212681   0.0055379
   0.0013022  -0.1260021  -0.0007479  -0.1292161  -0.0959390  -0.1166650
  -0.0753531  -0.1125481  -0.0006744  -0.0536306  -0.0003906  -0.0479530
  -0.0084274  -0.1398037  -0.0071886  -0.1219721  -0.0234520   0.0034051
  -0.0288058   0.0031840
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2080.69 TCPU     2054.00
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2090.17 TCPU     2063.40
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2092.46 TCPU     2065.68
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980331530   1455.9980045712
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2097.24 TCPU     2070.43
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  85 ETOT(AU) -4.791873888754E+04 DETOT -5.37E-04 tst  1.50E-03 PX  1.07E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2098.38 TCPU     2071.56
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2103.54 TCPU     2076.63
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2126877E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4033059E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7522 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1985378E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1565859E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4659 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2103.55 TCPU     2076.63
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2103.70 TCPU     2076.77
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2104.63 TCPU     2077.70
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2104.63 TCPU     2077.70
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8674767   5.9207282   5.8683358   5.9271937   5.9938831   5.9708855
   6.0009488   5.9755516   5.9798611   5.9763264   5.9834630   5.9789789
   5.9986007   5.9857029   6.0031090   5.9817055   5.9977789   5.9742139
   5.9922407   5.9781471   5.9868825   6.0011987   5.9907042   5.9921737
   5.9753271   5.9972563   5.9683877   6.0016139   0.9114748   0.8649314
   0.9024537   0.8849989   0.8691308   0.8572618   0.8634296   0.8653678
   0.9000157   0.8964490   0.8954603   0.8873119   0.8739826   0.8642415
   0.8805438   0.8603004   0.8891879   0.9068285   0.8953580   0.8967740
   0.8818488   0.9012908   0.8731466   0.9150869   0.9095120   0.8602897
   0.8932085   0.8669449   0.8788719   0.8858671   0.8968502   0.8861682
   0.8442705   0.8606423   0.8506212   0.8718865   0.8796366   0.8920515
   0.8893071   0.8966580   0.8522319   0.8532520   0.8424064   0.8522615
   0.8798108   0.9063473   0.8563501   0.8943236   0.8574703   0.8400723
   0.8535920   0.8366311   0.8682232   0.8701927   0.8897130   0.8818416
   0.8945497   0.8859345   0.8794474   0.8864320   0.8973681   0.8703655
   0.9027544   0.8657520   0.8847923   0.8863784   0.8880853   0.8947495
   0.8369580   0.8554789   0.8362086   0.8565444  24.8904098  24.8170628
  24.8742393  24.8859466  24.9319043  24.9348886  24.8818642  24.9250359
  24.9398155  24.7123612  24.9308753  24.9368650  24.9192335  24.9506669
  24.8941041  24.8720173  24.9430599  24.7089034  24.8803363  24.7105221
  24.8883342  24.8798661  24.8679763  24.8809068   7.1852600   7.1291764
   7.1846451   7.1138816   7.1218575   7.1065175   7.1218602   7.0973747
   7.1841569   7.1562782   7.1811612   7.1647209   7.1535234   7.1053781
   7.1521242   7.1065750   7.1562881   7.1801478   7.1512287   7.1920787
   7.1191300   7.1927776   7.1252043   7.1845189   8.6667768   8.6747515
   8.6197512   8.6128926   8.6495855   8.6446833   8.6779854   8.6673115
   8.3896814   8.4285584   8.4043188   8.4003414   8.4190353   8.4568342
   8.4543442   8.4586461   8.4536114   8.4635856   8.4235731   8.4528828
   8.4619063   8.4338094   8.4470523   8.4435527   8.4243914   8.4636838
   8.4553526   8.4632368   8.3851851   8.4036318   8.4002720   8.3879016
   8.4055817   8.4480631   8.4190426   8.4167444   8.4467102   8.4706590
   8.4494608   8.4707699   8.4756164   8.4864632   8.4402957   8.4713453
   8.4753515   8.4419060   8.4547284   8.4422703   8.4428708   8.4917627
   8.4963363   8.4838235   8.4109596   8.4156019   8.4167503   8.4109120
   8.4662433   8.4998976   8.4789312   8.4776909   8.4875083   8.5211173
   8.4975185   8.5180013   8.5266893   8.5278396   8.4906136   8.5310990
   8.5174170   8.4865431   8.4867268   8.4859579   8.4990781   8.5378359
   8.5350464   8.5269764   8.4600940   8.4638951   8.4838172   8.4714952
   8.4367992   8.4767249   8.4576546   8.4448827   8.4723660   8.4984584
   8.4722121   8.5011982   8.5015743   8.5052487   8.4646400   8.4938848
   8.4983781   8.4727129   8.4945837   8.4715627   8.4646536   8.5087372
   8.5033602   8.5015428   8.4435381   8.4546557   8.4628723   8.4472916
   8.3518658   8.3555171   8.1129644   8.1845549   9.4489585   9.4496363
   9.4642301   9.4775954   9.4260986   9.4119371   9.3968391   9.4118266
   5.4436541   5.4723205   5.4613387   5.4613554   6.2484623   6.2449058
   6.2470123   6.2480852   6.2432356   6.2419138   6.2433387   6.2447790
   6.2346748   6.2436431   6.2404771   6.2379233   6.2388398   6.2456121
   6.2430143   6.2484082   6.2442675   6.2434535   6.2391244   6.2402812
   5.4517552   5.4512058   5.4662219   5.4687573   5.4521674   5.4703817
   5.4353496   5.4429705   5.4594901   5.4508488   5.4581518   5.4385995
   5.4540077   5.4686509   5.4583445   5.4619992   5.8957670   5.8587076
   5.8944662   5.8662330   5.8547211   5.8513796   5.8555183   5.8573615
   5.8914545   5.8825625   5.8900364   5.8758118   5.8720144   5.8527808
   5.8761738   5.8513897   5.8783973   5.8979969   5.8879454   5.8872045
   5.8597484   5.8936243   5.8584954   5.8964800   5.9318008   5.8929011
   5.9208292   5.8929709   5.9093540   5.9173820   5.9149554   5.9198465
   5.8823300   5.9041819   5.8868699   5.9130600   5.9065258   5.9265704
   5.9129985   5.9282983   5.8905470   5.8966419   5.8880429   5.8931400
   5.9068399   5.9308945   5.8904817   5.9195547   6.2598242   6.2514503
   6.2511325   6.2559634   6.2456630   6.2431611   6.2504562   6.2463378
   6.2481555   6.2494231   6.2503843   6.2500567   6.2420437   6.2514142
   6.2471127   6.2504328   6.2548795   6.2508888   6.2451596   6.2536569
   6.2584780   6.2520168   6.2597866   6.2575212   5.4560142   5.4622427
   5.4741971   5.4564999   5.4647088   5.4521002   5.4518518   5.4647577
   5.4577218   5.4320020   5.4770466   5.4474207   5.4597338   5.4602349
   5.4616243   5.4467250   5.4602964   5.4423077   5.4555806   5.4322198
   5.4626764   5.4613769   5.4738969   5.4518260   5.4739941   5.4569923
   5.4362687   5.4609859   6.2561622   6.2439658   6.2511203   6.2507017
   5.9231502   5.8758555   5.9214400   5.8697563   5.8854295   5.8777930
   5.9004229   5.8906318   5.9296196   5.9011438   5.9321441   5.9123040
   5.9165843   5.8769976   5.9213394   5.8808798   5.9172598   5.9252784
   5.9104129   5.9179365
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1241655  -0.0002777  -0.1609603   0.0016801  -0.0028880  -0.0596816
  -0.0035837  -0.0656876  -0.0613567  -0.0621757  -0.0186601  -0.0541501
  -0.0010449  -0.0214596  -0.0026155  -0.0146643  -0.0121896  -0.0740405
  -0.0073353  -0.0552819  -0.0153543   0.0014123  -0.0209159  -0.0007617
  -0.0463459  -0.0013445  -0.0974970  -0.0011968  -0.0004307   0.0003257
  -0.0004079   0.0004406   0.0018589   0.0009833   0.0013130   0.0012387
  -0.0000406   0.0016874   0.0003344   0.0023596  -0.0003444   0.0013190
  -0.0000836   0.0018197  -0.0002855   0.0005066  -0.0004319   0.0002307
   0.0011610  -0.0000824   0.0010248  -0.0005334  -0.0001711   0.0007913
  -0.0002870   0.0011976  -0.0002705  -0.0004713  -0.0005569  -0.0003935
   0.0014149  -0.0002816   0.0013172  -0.0005568   0.0009779  -0.0000747
   0.0005327  -0.0005479   0.0004869   0.0013897   0.0012094   0.0011238
   0.0012604  -0.0003631   0.0011434  -0.0002868   0.0003179   0.0067064
   0.0004703   0.0063915   0.0052536   0.0058654   0.0038796   0.0056117
   0.0001915   0.0030043   0.0004681   0.0028498   0.0002754   0.0070518
   0.0002688   0.0064201   0.0012642  -0.0001897   0.0012528  -0.0002008
   0.0063775   0.0003461   0.0078394   0.0000515   1.4045228   3.2771099
   1.2788287   1.3058737   0.7456427   1.7387595   1.3940915   1.7276380
   1.8268800   4.2081509   0.8351031   1.8103500   1.6096831   0.8307215
   1.5286062   1.3558070   0.8411817   4.2088216   3.7240503   4.2088575
   1.3727584   1.2856208  -1.3370939   1.3379833  -0.0156363  -0.2288456
  -0.0138256  -0.2266947  -0.1917030  -0.2657588  -0.2242765  -0.2764951
  -0.0097660  -0.1140208  -0.0075296  -0.1233094  -0.0814400  -0.2455026
  -0.0919918  -0.2584871  -0.1072866  -0.0007060  -0.1066042   0.0011504
  -0.2479151  -0.0020144  -0.2051769  -0.0026603   0.1729225  -0.2267627
  -0.3980218  -0.4384525  -0.2947090   0.2239080   0.2204604   0.1885633
  -0.0176321   0.0009508  -0.0067571  -0.0182301  -0.0225357  -0.0238362
  -0.0232210  -0.0099217  -0.0236536   0.0612063  -0.0269362  -0.0238371
  -0.0254830  -0.0180017  -0.0409134  -0.0251474  -0.0147557   0.0801607
   0.0116867   0.0676328  -0.0125802  -0.0255516   0.0164642  -0.0125535
  -0.0190145   0.0162291  -0.0223537  -0.0258577   0.0000408  -0.0231659
  -0.0288734  -0.0181399  -0.0218966   0.1074612  -0.0122603  -0.0400362
  -0.0255270  -0.0044965  -0.0178150  -0.0360076  -0.0215830   0.0864222
   0.0146723   0.0849650  -0.0151856  -0.0150157   0.0236151  -0.0120093
  -0.0412062  -0.0165680  -0.0347411  -0.0142401  -0.0254888  -0.0359630
  -0.0584008  -0.0370507  -0.0497428   0.1406025  -0.0006657  -0.0295516
  -0.0564911  -0.0146106  -0.0854770  -0.0760239  -0.0033636   0.1157750
  -0.0212607   0.1437050  -0.0605102  -0.0539453   0.0644088  -0.0263003
   0.0019669  -0.0068357  -0.0229823  -0.0511237  -0.0116838  -0.0321645
  -0.0581949  -0.0178501  -0.0211052   0.0850798  -0.0190952  -0.0379713
  -0.0350541  -0.0135686  -0.0195056  -0.0389240  -0.0075474   0.0856024
   0.0117059   0.0930404   0.0071462  -0.0012469   0.0228709  -0.0145412
   1.2872011   1.2303781   1.6592329   1.5521090   0.1966899  -0.2121027
  -0.1725544  -0.1321861  -0.3156195  -0.2398769  -0.3044515  -0.2688662
  -0.0067256   0.0052221  -0.0040352  -0.0055966   0.0031265   0.0219608
  -0.0084971   0.0144832   0.0096877   0.0179910   0.0155180   0.0204904
  -0.0006509   0.0127577  -0.0038632   0.0120877  -0.0077415   0.0295065
  -0.0094032   0.0212083   0.0010773  -0.0006922   0.0002895  -0.0012529
   0.0006103  -0.0091224   0.0025889   0.0064639  -0.0022443  -0.0047803
  -0.0035784  -0.0019731   0.0004540  -0.0083662  -0.0031242  -0.0031817
  -0.0027828   0.0002599   0.0000937  -0.0013346   0.0000220  -0.0443728
   0.0006512  -0.0489685  -0.0303170  -0.0509175  -0.0447387  -0.0572286
  -0.0005696  -0.0263964  -0.0010800  -0.0251536  -0.0072733  -0.0590533
  -0.0069084  -0.0626352  -0.0165978  -0.0011209  -0.0146183   0.0019415
  -0.0616023   0.0007843  -0.0535447   0.0011769   0.0012565  -0.0486706
   0.0021583  -0.0571374   0.0039317  -0.0128160   0.0027239  -0.0095255
  -0.0540724  -0.0046192  -0.0524671  -0.0012841  -0.0175675   0.0005774
  -0.0231478  -0.0005706  -0.0531041  -0.0432349  -0.0504217  -0.0387257
  -0.0594328   0.0012324  -0.0528575   0.0021837  -0.0125491   0.0290792
  -0.0055686   0.0287750  -0.0054790   0.0005108   0.0008086  -0.0002468
   0.0285880   0.0073669   0.0294871  -0.0113260   0.0154811  -0.0043030
   0.0183142   0.0027389   0.0304359   0.0308318   0.0309454   0.0253183
   0.0223879  -0.0080538   0.0320198  -0.0089573  -0.0055743  -0.0030220
   0.0029224  -0.0022133   0.0039000   0.0001901   0.0025057  -0.0049977
   0.0080472   0.0035124   0.0051925   0.0081397   0.0056920  -0.0080870
   0.0064834  -0.0003315   0.0001532   0.0044560   0.0045327   0.0047512
   0.0003867   0.0021201   0.0034871   0.0002702  -0.0023374   0.0001659
  -0.0016589   0.0071961   0.0302144  -0.0077162   0.0213188   0.0055128
   0.0012383  -0.1260220  -0.0008356  -0.1291331  -0.0950890  -0.1166999
  -0.0748323  -0.1125704  -0.0006803  -0.0525937  -0.0004501  -0.0470535
  -0.0086810  -0.1395995  -0.0074135  -0.1218511  -0.0240833   0.0033408
  -0.0295066   0.0031629
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2104.69 TCPU     2077.75
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2114.19 TCPU     2087.16
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2116.47 TCPU     2089.43
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980331398   1455.9980045916
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2121.25 TCPU     2094.17
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  86 ETOT(AU) -4.791873941219E+04 DETOT -5.25E-04 tst  1.42E-03 PX  1.03E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2122.51 TCPU     2095.42
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2127.64 TCPU     2100.47
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2127644E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4030713E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7495 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1986960E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1577210E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4647 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2127.65 TCPU     2100.47
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2127.79 TCPU     2100.62
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2128.73 TCPU     2101.55
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2128.73 TCPU     2101.55
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8675257   5.9207430   5.8683869   5.9271846   5.9938583   5.9709206
   6.0008897   5.9755871   5.9800013   5.9763205   5.9835351   5.9789540
   5.9985471   5.9859052   6.0030336   5.9819289   5.9976334   5.9742249
   5.9921555   5.9781389   5.9867302   6.0012317   5.9904732   5.9922003
   5.9753202   5.9972548   5.9684274   6.0015930   0.9113812   0.8649898
   0.9024308   0.8849509   0.8692326   0.8572758   0.8635361   0.8653478
   0.8999855   0.8966175   0.8953966   0.8875237   0.8738822   0.8642272
   0.8804085   0.8602934   0.8890228   0.9068262   0.8951570   0.8968151
   0.8818334   0.9013457   0.8731949   0.9150494   0.9094537   0.8602761
   0.8932654   0.8670018   0.8789406   0.8856590   0.8968551   0.8859664
   0.8442611   0.8605489   0.8506139   0.8717062   0.8798723   0.8920245
   0.8895091   0.8965734   0.8522092   0.8533545   0.8424417   0.8523828
   0.8797451   0.9062368   0.8564167   0.8943227   0.8574372   0.8400899
   0.8535841   0.8366567   0.8683738   0.8702242   0.8897656   0.8818000
   0.8945576   0.8861812   0.8794437   0.8866501   0.8972897   0.8704021
   0.9026262   0.8657486   0.8845953   0.8863755   0.8878698   0.8947361
   0.8369418   0.8554746   0.8362256   0.8565299  24.8903785  24.8170740
  24.8741955  24.8858440  24.9318936  24.9348132  24.8818086  24.9250794
  24.9397853  24.7123423  24.9309242  24.9369155  24.9192037  24.9505303
  24.8942389  24.8720127  24.9429534  24.7089836  24.8802955  24.7105137
  24.8882156  24.8798420  24.8680317  24.8808478   7.1851481   7.1291871
   7.1845242   7.1139690   7.1220792   7.1064958   7.1221212   7.0974026
   7.1840209   7.1567390   7.1810560   7.1651195   7.1531108   7.1053243
   7.1517035   7.1065318   7.1559057   7.1801705   7.1508934   7.1920831
   7.1191892   7.1927309   7.1252040   7.1845253   8.6667862   8.6742514
   8.6197538   8.6130570   8.6495155   8.6446886   8.6781547   8.6673188
   8.3896742   8.4285495   8.4043020   8.4003798   8.4191116   8.4568472
   8.4542877   8.4586127   8.4536197   8.4636160   8.4235441   8.4529903
   8.4619404   8.4338643   8.4471612   8.4435725   8.4244219   8.4637774
   8.4552501   8.4632294   8.3852656   8.4036085   8.4002613   8.3879124
   8.4056208   8.4480701   8.4190222   8.4167679   8.4467145   8.4706484
   8.4494810   8.4707796   8.4756595   8.4865168   8.4402896   8.4714712
   8.4753597   8.4419169   8.4547465   8.4423092   8.4429124   8.4917630
   8.4962768   8.4838141   8.4110392   8.4156016   8.4167258   8.4108928
   8.4662330   8.4998395   8.4789211   8.4777028   8.4875089   8.5211225
   8.4973482   8.5180094   8.5266723   8.5278653   8.4906404   8.5310975
   8.5175150   8.4866759   8.4869261   8.4859643   8.4991328   8.5379405
   8.5349839   8.5269853   8.4602618   8.4639420   8.4837761   8.4715256
   8.4368736   8.4767302   8.4576431   8.4449769   8.4723781   8.4984956
   8.4722849   8.5012773   8.5015980   8.5052679   8.4646256   8.4939839
   8.4983329   8.4727197   8.4946974   8.4716040   8.4646872   8.5087155
   8.5033440   8.5015311   8.4435701   8.4546598   8.4628152   8.4472633
   8.3513600   8.3552452   8.1131084   8.1843351   9.4489237   9.4500165
   9.4641723   9.4775404   9.4257104   9.4119789   9.3969465   9.4120427
   5.4436698   5.4723128   5.4613632   5.4613210   6.2484976   6.2449376
   6.2470417   6.2481006   6.2432578   6.2419214   6.2433550   6.2447850
   6.2346965   6.2436024   6.2404985   6.2378753   6.2388653   6.2456022
   6.2430137   6.2483987   6.2443139   6.2433862   6.2391581   6.2402858
   5.4517822   5.4511724   5.4661989   5.4687589   5.4523338   5.4703666
   5.4355011   5.4429221   5.4594747   5.4508675   5.4580945   5.4386865
   5.4540249   5.4685993   5.4583737   5.4619782   5.8956576   5.8587416
   5.8943967   5.8662308   5.8548518   5.8513630   5.8556413   5.8572816
   5.8913851   5.8827906   5.8899259   5.8760753   5.8719364   5.8528028
   5.8760626   5.8513897   5.8782032   5.8980494   5.8877373   5.8872791
   5.8597954   5.8936547   5.8585496   5.8964748   5.9317677   5.8929026
   5.9208852   5.8930662   5.9094602   5.9172173   5.9150055   5.9196787
   5.8823718   5.9041261   5.8868688   5.9129710   5.9067482   5.9265102
   5.9131908   5.9281960   5.8905149   5.8967382   5.8880201   5.8933133
   5.9067813   5.9307945   5.8905490   5.9195297   6.2597885   6.2514548
   6.2511177   6.2559123   6.2456891   6.2431996   6.2504299   6.2463350
   6.2481520   6.2494427   6.2503944   6.2500280   6.2420401   6.2514262
   6.2470597   6.2504379   6.2548901   6.2508741   6.2451936   6.2536478
   6.2584751   6.2520636   6.2598097   6.2575365   5.4559618   5.4622475
   5.4741746   5.4565285   5.4647643   5.4520952   5.4518824   5.4647111
   5.4577421   5.4321089   5.4769896   5.4476004   5.4597369   5.4602515
   5.4615971   5.4467193   5.4602055   5.4423397   5.4554162   5.4322469
   5.4626500   5.4613513   5.4739153   5.4519025   5.4740178   5.4568704
   5.4362598   5.4608454   6.2560926   6.2439635   6.2511054   6.2506844
   5.9230291   5.8758479   5.9213662   5.8698428   5.8857477   5.8778197
   5.9005192   5.8904863   5.9295798   5.9015781   5.9320563   5.9126909
   5.9164858   5.8771042   5.9211402   5.8808485   5.9169020   5.9253015
   5.9100516   5.9179731
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1242796  -0.0002569  -0.1610323   0.0017037  -0.0029232  -0.0597210
  -0.0036544  -0.0655442  -0.0607639  -0.0621015  -0.0185617  -0.0542301
  -0.0011109  -0.0209253  -0.0026676  -0.0143226  -0.0124160  -0.0738777
  -0.0074902  -0.0552841  -0.0155967   0.0013822  -0.0213455  -0.0007609
  -0.0464794  -0.0013722  -0.0973748  -0.0012311  -0.0004289   0.0003295
  -0.0004087   0.0004427   0.0018739   0.0009855   0.0013069   0.0012374
  -0.0000442   0.0016705   0.0003392   0.0023327  -0.0003413   0.0013169
  -0.0000753   0.0018163  -0.0002583   0.0005036  -0.0004239   0.0002316
   0.0011630  -0.0000780   0.0010283  -0.0005347  -0.0001726   0.0007984
  -0.0002885   0.0011992  -0.0002687  -0.0004638  -0.0005561  -0.0003830
   0.0014137  -0.0002819   0.0013125  -0.0005616   0.0009732  -0.0000781
   0.0005191  -0.0005523   0.0004906   0.0013790   0.0012094   0.0011132
   0.0012601  -0.0003647   0.0011454  -0.0002873   0.0003214   0.0067082
   0.0004741   0.0063887   0.0052111   0.0058681   0.0038527   0.0056118
   0.0001913   0.0029485   0.0004709   0.0027994   0.0002873   0.0070421
   0.0002797   0.0064132   0.0012982  -0.0001866   0.0012905  -0.0001998
   0.0063830   0.0003448   0.0078457   0.0000487   1.4044425   3.2775606
   1.2783236   1.3057867   0.7446759   1.7387310   1.3941487   1.7278434
   1.8268254   4.2082094   0.8343734   1.8107692   1.6097839   0.8308472
   1.5302654   1.3557684   0.8410498   4.2087414   3.7235743   4.2088721
   1.3726050   1.2856374  -1.3367300   1.3378705  -0.0160702  -0.2286381
  -0.0142269  -0.2265948  -0.1912337  -0.2658175  -0.2233900  -0.2763674
  -0.0101079  -0.1121441  -0.0079366  -0.1212644  -0.0830540  -0.2458055
  -0.0937109  -0.2586446  -0.1093504  -0.0007158  -0.1085038   0.0011175
  -0.2476300  -0.0020953  -0.2051701  -0.0027249   0.1731119  -0.2292168
  -0.3979387  -0.4379278  -0.2948809   0.2235822   0.2220351   0.1885309
  -0.0176265   0.0010232  -0.0067271  -0.0181980  -0.0224245  -0.0238410
  -0.0232255  -0.0099457  -0.0236779   0.0613988  -0.0270111  -0.0237266
  -0.0254559  -0.0179773  -0.0407901  -0.0251397  -0.0147403   0.0800100
   0.0114797   0.0676230  -0.0126139  -0.0255522   0.0164680  -0.0125806
  -0.0190259   0.0162432  -0.0223614  -0.0258287   0.0000962  -0.0231063
  -0.0288223  -0.0180597  -0.0218738   0.1072573  -0.0122488  -0.0398706
  -0.0255474  -0.0045001  -0.0178643  -0.0359951  -0.0216076   0.0864052
   0.0146132   0.0850904  -0.0151925  -0.0150367   0.0235905  -0.0119806
  -0.0413192  -0.0167596  -0.0347467  -0.0142437  -0.0255154  -0.0359655
  -0.0586810  -0.0371572  -0.0497817   0.1405163  -0.0005967  -0.0295213
  -0.0562519  -0.0145350  -0.0851741  -0.0760614  -0.0033198   0.1155101
  -0.0215843   0.1436714  -0.0603450  -0.0539039   0.0643200  -0.0262620
   0.0019958  -0.0068426  -0.0229689  -0.0509334  -0.0116883  -0.0321452
  -0.0580914  -0.0177949  -0.0210275   0.0850855  -0.0191578  -0.0378242
  -0.0350895  -0.0136366  -0.0193528  -0.0388808  -0.0075015   0.0857210
   0.0115285   0.0930079   0.0070957  -0.0012400   0.0228184  -0.0145993
   1.2879446   1.2310008   1.6590443   1.5524232   0.1965619  -0.2114748
  -0.1726375  -0.1318708  -0.3161409  -0.2397706  -0.3043040  -0.2687885
  -0.0067048   0.0052540  -0.0040420  -0.0055850   0.0031322   0.0219514
  -0.0084885   0.0145203   0.0096255   0.0180158   0.0153608   0.0204823
  -0.0006670   0.0125524  -0.0038638   0.0118809  -0.0076914   0.0294946
  -0.0093225   0.0211925   0.0012415  -0.0006969   0.0003922  -0.0012494
   0.0006032  -0.0091073   0.0025977   0.0064514  -0.0022027  -0.0047890
  -0.0035777  -0.0019703   0.0004672  -0.0083515  -0.0031110  -0.0031783
  -0.0028036   0.0002648   0.0001121  -0.0013442  -0.0000320  -0.0443635
   0.0006001  -0.0489668  -0.0302267  -0.0509454  -0.0444805  -0.0572003
  -0.0005863  -0.0259258  -0.0011342  -0.0247702  -0.0074397  -0.0590399
  -0.0070833  -0.0626016  -0.0169555  -0.0010909  -0.0148749   0.0019297
  -0.0615824   0.0007895  -0.0535992   0.0011890   0.0012737  -0.0487549
   0.0021759  -0.0571451   0.0038807  -0.0130766   0.0027115  -0.0098226
  -0.0540667  -0.0047573  -0.0524122  -0.0013770  -0.0172794   0.0005506
  -0.0227003  -0.0005702  -0.0531582  -0.0429144  -0.0504118  -0.0384024
  -0.0593933   0.0012000  -0.0528816   0.0021420  -0.0125541   0.0291568
  -0.0055892   0.0287770  -0.0054494   0.0006728   0.0008189  -0.0000563
   0.0285824   0.0074038   0.0294531  -0.0112476   0.0152062  -0.0042978
   0.0180617   0.0027211   0.0304681   0.0306548   0.0309114   0.0251602
   0.0224258  -0.0080467   0.0320221  -0.0089382  -0.0055698  -0.0030162
   0.0029136  -0.0022216   0.0039111   0.0001927   0.0025236  -0.0049972
   0.0080565   0.0035317   0.0052048   0.0081702   0.0056835  -0.0080903
   0.0064643  -0.0003378   0.0001312   0.0044629   0.0045291   0.0047545
   0.0003943   0.0021278   0.0034899   0.0002619  -0.0023338   0.0001505
  -0.0016641   0.0071750   0.0302120  -0.0077654   0.0213688   0.0054886
   0.0011728  -0.1260388  -0.0009251  -0.1290475  -0.0942403  -0.1167321
  -0.0743127  -0.1125938  -0.0006888  -0.0515718  -0.0005113  -0.0461689
  -0.0089369  -0.1393959  -0.0076417  -0.1217314  -0.0247084   0.0032776
  -0.0301995   0.0031422
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2128.79 TCPU     2101.60
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2138.28 TCPU     2111.00
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2140.57 TCPU     2113.27
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980331273   1455.9980046116
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2145.35 TCPU     2118.02
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  87 ETOT(AU) -4.791873992475E+04 DETOT -5.13E-04 tst  1.31E-03 PX  9.93E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2146.49 TCPU     2119.16
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2151.58 TCPU     2124.18
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2128379E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4028325E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7468 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1988520E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1588222E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4634 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2151.59 TCPU     2124.18
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2151.74 TCPU     2124.33
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2152.67 TCPU     2125.26
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2152.68 TCPU     2125.26
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8675742   5.9207578   5.8684379   5.9271750   5.9938331   5.9709560
   6.0008300   5.9756230   5.9801408   5.9763149   5.9836071   5.9789292
   5.9984931   5.9861022   6.0029582   5.9821479   5.9974890   5.9742360
   5.9920703   5.9781309   5.9865821   6.0012639   5.9902490   5.9922257
   5.9753130   5.9972529   5.9684670   6.0015722   0.9112882   0.8650478
   0.9024070   0.8849043   0.8693340   0.8572901   0.8636421   0.8653275
   0.8999542   0.8967819   0.8953327   0.8877310   0.8737831   0.8642133
   0.8802744   0.8602865   0.8888634   0.9068240   0.8949631   0.8968555
   0.8818184   0.9013990   0.8732424   0.9150126   0.9093964   0.8602635
   0.8933207   0.8670571   0.8790082   0.8854576   0.8968601   0.8857714
   0.8442523   0.8604560   0.8506066   0.8715276   0.8801024   0.8919965
   0.8897063   0.8964886   0.8521867   0.8534562   0.8424765   0.8525040
   0.8796811   0.9061270   0.8564828   0.8943204   0.8574035   0.8401076
   0.8535755   0.8366823   0.8685240   0.8702555   0.8898189   0.8817589
   0.8945642   0.8864223   0.8794385   0.8868626   0.8972109   0.8704376
   0.9024988   0.8657453   0.8844038   0.8863730   0.8876604   0.8947232
   0.8369255   0.8554704   0.8362429   0.8565156  24.8903476  24.8170854
  24.8741521  24.8857416  24.9318842  24.9347393  24.8817538  24.9251221
  24.9397556  24.7123239  24.9309740  24.9369645  24.9191752  24.9503942
  24.8943728  24.8720081  24.9428468  24.7090630  24.8802553  24.7105057
  24.8880985  24.8798179  24.8680865  24.8807894   7.1850343   7.1291995
   7.1844023   7.1140566   7.1223009   7.1064740   7.1223815   7.0974303
   7.1838828   7.1571878   7.1809478   7.1655066   7.1527022   7.1052715
   7.1512872   7.1064892   7.1555411   7.1801925   7.1505746   7.1920875
   7.1192475   7.1926845   7.1252040   7.1845303   8.6667954   8.6737536
   8.6197564   8.6132179   8.6494462   8.6446930   8.6783188   8.6673257
   8.3896665   8.4285420   8.4042854   8.4004175   8.4191880   8.4568602
   8.4542320   8.4585805   8.4536277   8.4636447   8.4235146   8.4530948
   8.4619729   8.4339176   8.4472691   8.4435920   8.4244537   8.4638699
   8.4551519   8.4632222   8.3853446   8.4035860   8.4002509   8.3879229
   8.4056592   8.4480777   8.4190023   8.4167912   8.4467188   8.4706387
   8.4495007   8.4707902   8.4757010   8.4865696   8.4402837   8.4715951
   8.4753667   8.4419277   8.4547638   8.4423480   8.4429546   8.4917638
   8.4962186   8.4838043   8.4111173   8.4156014   8.4167019   8.4108737
   8.4662217   8.4997818   8.4789114   8.4777144   8.4875103   8.5211281
   8.4971796   8.5180182   8.5266559   8.5278915   8.4906668   8.5310969
   8.5176108   8.4868065   8.4871238   8.4859700   8.4991867   8.5380431
   8.5349229   8.5269942   8.4604274   8.4639887   8.4837358   8.4715552
   8.4369469   8.4767360   8.4576322   8.4450704   8.4723906   8.4985317
   8.4723567   8.5013550   8.5016209   8.5052865   8.4646111   8.4940815
   8.4982894   8.4727271   8.4948102   8.4716455   8.4647217   8.5086944
   8.5033272   8.5015201   8.4436007   8.4546638   8.4627588   8.4472348
   8.3508577   8.3549757   8.1132520   8.1841180   9.4488895   9.4503928
   9.4641159   9.4774863   9.4253231   9.4120204   9.3970523   9.4122575
   5.4436852   5.4723051   5.4613870   5.4612869   6.2485327   6.2449688
   6.2470707   6.2481154   6.2432791   6.2419286   6.2433707   6.2447907
   6.2347179   6.2435630   6.2405203   6.2378280   6.2388911   6.2455926
   6.2430129   6.2483895   6.2443580   6.2433191   6.2391902   6.2402902
   5.4518088   5.4511391   5.4661764   5.4687598   5.4524962   5.4703503
   5.4356491   5.4428739   5.4594599   5.4508868   5.4580384   5.4387734
   5.4540430   5.4685484   5.4584031   5.4619569   5.8955485   5.8587759
   5.8943268   5.8662301   5.8549821   5.8513473   5.8557643   5.8572030
   5.8913155   5.8830133   5.8898160   5.8763328   5.8718578   5.8528242
   5.8759512   5.8513897   5.8780164   5.8981007   5.8875372   5.8873518
   5.8598417   5.8936836   5.8586029   5.8964695   5.9317353   5.8929049
   5.9209392   5.8931593   5.9095642   5.9170580   5.9150547   5.9195165
   5.8824130   5.9040699   5.8868675   5.9128817   5.9069648   5.9264498
   5.9133775   5.9280946   5.8904836   5.8968342   5.8879980   5.8934859
   5.9067250   5.9306954   5.8906162   5.9195038   6.2597533   6.2514593
   6.2511035   6.2558619   6.2457149   6.2432371   6.2504038   6.2463313
   6.2481490   6.2494623   6.2504045   6.2499997   6.2420365   6.2514381
   6.2470082   6.2504434   6.2549003   6.2508593   6.2452270   6.2536385
   6.2584721   6.2521096   6.2598322   6.2575517   5.4559100   5.4622529
   5.4741520   5.4565576   5.4648198   5.4520907   5.4519136   5.4646657
   5.4577612   5.4322127   5.4769330   5.4477757   5.4597392   5.4602675
   5.4615700   5.4467139   5.4601180   5.4423724   5.4552570   5.4322736
   5.4626240   5.4613265   5.4739329   5.4519775   5.4740411   5.4567524
   5.4362515   5.4607100   6.2560240   6.2439614   6.2510909   6.2506674
   5.9229073   5.8758417   5.9212912   5.8699297   5.8860641   5.8778468
   5.9006173   5.8903438   5.9295386   5.9020014   5.9319670   5.9130669
   5.9163850   5.8772076   5.9209422   5.8808180   5.9165567   5.9253244
   5.9097038   5.9180094
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1243939  -0.0002374  -0.1610986   0.0017256  -0.0029590  -0.0597590
  -0.0037266  -0.0654014  -0.0601761  -0.0620262  -0.0184650  -0.0543110
  -0.0011768  -0.0204074  -0.0027211  -0.0139951  -0.0126409  -0.0737171
  -0.0076438  -0.0552878  -0.0158313   0.0013532  -0.0217620  -0.0007598
  -0.0466146  -0.0013993  -0.0972503  -0.0012646  -0.0004271   0.0003333
  -0.0004095   0.0004448   0.0018886   0.0009877   0.0013007   0.0012361
  -0.0000478   0.0016532   0.0003441   0.0023054  -0.0003380   0.0013147
  -0.0000669   0.0018129  -0.0002312   0.0005005  -0.0004155   0.0002326
   0.0011650  -0.0000736   0.0010318  -0.0005359  -0.0001740   0.0008054
  -0.0002900   0.0012008  -0.0002668  -0.0004560  -0.0005553  -0.0003720
   0.0014124  -0.0002821   0.0013078  -0.0005661   0.0009680  -0.0000814
   0.0005052  -0.0005567   0.0004943   0.0013683   0.0012092   0.0011025
   0.0012597  -0.0003664   0.0011474  -0.0002878   0.0003249   0.0067099
   0.0004780   0.0063858   0.0051685   0.0058707   0.0038258   0.0056119
   0.0001913   0.0028933   0.0004737   0.0027496   0.0002993   0.0070324
   0.0002907   0.0064063   0.0013320  -0.0001835   0.0013280  -0.0001987
   0.0063886   0.0003435   0.0078516   0.0000461   1.4043610   3.2780154
   1.2778298   1.3056762   0.7437097   1.7387036   1.3941987   1.7280489
   1.8267711   4.2082662   0.8336498   1.8111883   1.6098864   0.8309647
   1.5319283   1.3557339   0.8409170   4.2086616   3.7231084   4.2088865
   1.3724377   1.2856544  -1.3363732   1.3377563  -0.0165103  -0.2284298
  -0.0146336  -0.2264933  -0.1907605  -0.2658782  -0.2225030  -0.2762404
  -0.0104611  -0.1103132  -0.0083531  -0.1192655  -0.0846555  -0.2461050
  -0.0954161  -0.2587992  -0.1113448  -0.0007248  -0.1103371   0.0010854
  -0.2473460  -0.0021774  -0.2051662  -0.0027911   0.1733017  -0.2316592
  -0.3978565  -0.4374085  -0.2950515   0.2232641   0.2235721   0.1884949
  -0.0176205   0.0010991  -0.0066977  -0.0181663  -0.0223125  -0.0238453
  -0.0232307  -0.0099700  -0.0237019   0.0615883  -0.0270861  -0.0236184
  -0.0254292  -0.0179530  -0.0406667  -0.0251327  -0.0147247   0.0798617
   0.0112785   0.0676133  -0.0126475  -0.0255528   0.0164726  -0.0126074
  -0.0190370   0.0162592  -0.0223696  -0.0257998   0.0001509  -0.0230473
  -0.0287718  -0.0179795  -0.0218516   0.1070554  -0.0122381  -0.0397040
  -0.0255683  -0.0045033  -0.0179131  -0.0359819  -0.0216320   0.0863883
   0.0145553   0.0852161  -0.0151996  -0.0150575   0.0235668  -0.0119518
  -0.0414324  -0.0169506  -0.0347523  -0.0142461  -0.0255411  -0.0359671
  -0.0589619  -0.0372617  -0.0498202   0.1404303  -0.0005285  -0.0294908
  -0.0560146  -0.0144584  -0.0848707  -0.0760993  -0.0032763   0.1152474
  -0.0219001   0.1436377  -0.0601800  -0.0538623   0.0642323  -0.0262240
   0.0020253  -0.0068478  -0.0229561  -0.0507422  -0.0116923  -0.0321261
  -0.0579839  -0.0177394  -0.0209504   0.0850916  -0.0192202  -0.0376768
  -0.0351239  -0.0137045  -0.0192032  -0.0388375  -0.0074556   0.0858382
   0.0113523   0.0929747   0.0070459  -0.0012332   0.0227665  -0.0146576
   1.2886915   1.2316207   1.6588550   1.5527357   0.1964382  -0.2108366
  -0.1727196  -0.1315633  -0.3166653  -0.2396628  -0.3041557  -0.2686996
  -0.0066837   0.0052853  -0.0040488  -0.0055734   0.0031383   0.0219418
  -0.0084798   0.0145561   0.0095615   0.0180405   0.0152027   0.0204742
  -0.0006821   0.0123460  -0.0038638   0.0116739  -0.0076406   0.0294820
  -0.0092406   0.0211757   0.0014059  -0.0007006   0.0004973  -0.0012460
   0.0005964  -0.0090924   0.0026065   0.0064375  -0.0021609  -0.0047977
  -0.0035772  -0.0019676   0.0004804  -0.0083367  -0.0030979  -0.0031748
  -0.0028240   0.0002698   0.0001306  -0.0013536  -0.0000869  -0.0443537
   0.0005485  -0.0489636  -0.0301348  -0.0509736  -0.0442215  -0.0571715
  -0.0006050  -0.0254624  -0.0011896  -0.0243913  -0.0076056  -0.0590258
  -0.0072592  -0.0625672  -0.0173057  -0.0010613  -0.0151260   0.0019179
  -0.0615615   0.0007937  -0.0536530   0.0011999   0.0012900  -0.0488386
   0.0021923  -0.0571512   0.0038304  -0.0133337   0.0026994  -0.0101171
  -0.0540602  -0.0048967  -0.0523572  -0.0014726  -0.0169955   0.0005232
  -0.0222597  -0.0005715  -0.0532115  -0.0425943  -0.0504021  -0.0380788
  -0.0593521   0.0011669  -0.0529040   0.0020993  -0.0125579   0.0292333
  -0.0056087   0.0287782  -0.0054202   0.0008359   0.0008292   0.0001357
   0.0285755   0.0074426   0.0294187  -0.0111666   0.0149310  -0.0042921
   0.0178100   0.0027043   0.0304999   0.0304773   0.0308776   0.0250005
   0.0224623  -0.0080393   0.0320233  -0.0089187  -0.0055654  -0.0030107
   0.0029050  -0.0022299   0.0039223   0.0001953   0.0025419  -0.0049969
   0.0080656   0.0035511   0.0052166   0.0082002   0.0056748  -0.0080936
   0.0064449  -0.0003438   0.0001093   0.0044688   0.0045253   0.0047578
   0.0004013   0.0021352   0.0034928   0.0002535  -0.0023301   0.0001347
  -0.0016692   0.0071531   0.0302084  -0.0078129   0.0214182   0.0054654
   0.0011057  -0.1260525  -0.0010162  -0.1289594  -0.0933932  -0.1167617
  -0.0737943  -0.1126185  -0.0006999  -0.0505654  -0.0005739  -0.0452996
  -0.0091950  -0.1391928  -0.0078730  -0.1216129  -0.0253267   0.0032155
  -0.0308839   0.0031218
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2152.74 TCPU     2125.31
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2162.24 TCPU     2134.72
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2164.52 TCPU     2136.99
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980331153   1455.9980046313
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2169.30 TCPU     2141.74
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  88 ETOT(AU) -4.791874042561E+04 DETOT -5.01E-04 tst  1.25E-03 PX  9.56E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2170.45 TCPU     2142.88
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2175.57 TCPU     2147.91
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2129084E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4025897E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7442 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1990060E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1598898E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4621 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2175.58 TCPU     2147.92
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2175.73 TCPU     2148.06
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2176.90 TCPU     2149.22
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2176.90 TCPU     2149.22
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8676223   5.9207724   5.8684886   5.9271647   5.9938074   5.9709918
   6.0007698   5.9756591   5.9802796   5.9763097   5.9836789   5.9789044
   5.9984388   5.9862938   6.0028828   5.9823625   5.9973456   5.9742470
   5.9919851   5.9781231   5.9864386   6.0012952   5.9900317   5.9922501
   5.9753058   5.9972506   5.9685067   6.0015516   0.9111959   0.8651055
   0.9023824   0.8848593   0.8694350   0.8573046   0.8637477   0.8653070
   0.8999218   0.8969420   0.8952685   0.8879338   0.8736852   0.8641997
   0.8801413   0.8602797   0.8887098   0.9068219   0.8947764   0.8968951
   0.8818037   0.9014506   0.8732892   0.9149764   0.9093401   0.8602518
   0.8933744   0.8671108   0.8790747   0.8852629   0.8968652   0.8855833
   0.8442441   0.8603637   0.8505991   0.8713508   0.8803270   0.8919673
   0.8898988   0.8964034   0.8521643   0.8535572   0.8425108   0.8526251
   0.8796189   0.9060181   0.8565485   0.8943169   0.8573693   0.8401254
   0.8535660   0.8367079   0.8686738   0.8702867   0.8898730   0.8817184
   0.8945696   0.8866579   0.8794319   0.8870695   0.8971316   0.8704720
   0.9023721   0.8657421   0.8842178   0.8863709   0.8874571   0.8947108
   0.8369094   0.8554664   0.8362605   0.8565014  24.8903173  24.8170969
  24.8741093  24.8856393  24.9318762  24.9346669  24.8816999  24.9251640
  24.9397266  24.7123059  24.9310246  24.9370121  24.9191478  24.9502584
  24.8945058  24.8720035  24.9427401  24.7091418  24.8802157  24.7104982
  24.8879830  24.8797939  24.8681406  24.8807316   7.1849188   7.1292136
   7.1842794   7.1141445   7.1225225   7.1064520   7.1226411   7.0974576
   7.1837426   7.1576249   7.1808367   7.1658826   7.1522977   7.1052197
   7.1508752   7.1064473   7.1551934   7.1802137   7.1502717   7.1920919
   7.1193050   7.1926384   7.1252043   7.1845342   8.6668043   8.6732581
   8.6197591   8.6133754   8.6493776   8.6446964   8.6784779   8.6673321
   8.3896584   8.4285358   8.4042690   8.4004547   8.4192643   8.4568733
   8.4541769   8.4585494   8.4536353   8.4636719   8.4234846   8.4531965
   8.4620036   8.4339695   8.4473758   8.4436112   8.4244867   8.4639616
   8.4550578   8.4632153   8.3854219   8.4035643   8.4002409   8.3879328
   8.4056967   8.4480859   8.4189828   8.4168142   8.4467232   8.4706299
   8.4495200   8.4708014   8.4757411   8.4866215   8.4402780   8.4717171
   8.4753725   8.4419387   8.4547805   8.4423864   8.4429972   8.4917649
   8.4961619   8.4837944   8.4111941   8.4156012   8.4166786   8.4108547
   8.4662096   8.4997246   8.4789021   8.4777257   8.4875125   8.5211340
   8.4970128   8.5180276   8.5266402   8.5279182   8.4906931   8.5310970
   8.5177042   8.4869349   8.4873198   8.4859751   8.4992399   8.5381437
   8.5348633   8.5270030   8.4605909   8.4640353   8.4836964   8.4715842
   8.4370191   8.4767423   8.4576218   8.4451629   8.4724034   8.4985669
   8.4724275   8.5014314   8.5016430   8.5053045   8.4645963   8.4941776
   8.4982478   8.4727350   8.4949223   8.4716871   8.4647570   8.5086739
   8.5033098   8.5015096   8.4436299   8.4546677   8.4627033   8.4472059
   8.3503591   8.3547087   8.1133952   8.1839038   9.4488559   9.4507652
   9.4640609   9.4774333   9.4249369   9.4120618   9.3971564   9.4124710
   5.4437004   5.4722974   5.4614102   5.4612531   6.2485675   6.2449995
   6.2470992   6.2481296   6.2432996   6.2419356   6.2433858   6.2447960
   6.2347392   6.2435248   6.2405427   6.2377816   6.2389170   6.2455834
   6.2430121   6.2483807   6.2444001   6.2432524   6.2392206   6.2402944
   5.4518348   5.4511059   5.4661544   5.4687599   5.4526544   5.4703331
   5.4357935   5.4428259   5.4594455   5.4509067   5.4579834   5.4388600
   5.4540619   5.4684984   5.4584328   5.4619354   5.8954399   5.8588106
   5.8942567   5.8662308   5.8551121   5.8513324   5.8558873   5.8571256
   5.8912459   5.8832307   5.8897067   5.8765845   5.8717786   5.8528450
   5.8758397   5.8513898   5.8778368   5.8981510   5.8873451   5.8874229
   5.8598874   5.8937110   5.8586552   5.8964640   5.9317036   5.8929079
   5.9209911   5.8932503   5.9096657   5.9169042   5.9151031   5.9193599
   5.8824536   5.9040135   5.8868661   5.9127919   5.9071759   5.9263891
   5.9135588   5.9279942   5.8904530   5.8969298   5.8879768   5.8936580
   5.9066710   5.9305974   5.8906835   5.9194772   6.2597186   6.2514637
   6.2510898   6.2558124   6.2457402   6.2432735   6.2503781   6.2463267
   6.2481465   6.2494820   6.2504146   6.2499718   6.2420330   6.2514499
   6.2469582   6.2504491   6.2549101   6.2508442   6.2452596   6.2536290
   6.2584690   6.2521547   6.2598542   6.2575667   5.4558587   5.4622588
   5.4741291   5.4565873   5.4648753   5.4520867   5.4519452   5.4646214
   5.4577792   5.4323134   5.4768768   5.4479468   5.4597407   5.4602828
   5.4615430   5.4467089   5.4600339   5.4424057   5.4551028   5.4322998
   5.4625984   5.4613026   5.4739497   5.4520511   5.4740641   5.4566383
   5.4362438   5.4605797   6.2559565   6.2439594   6.2510769   6.2506507
   5.9227848   5.8758369   5.9212152   5.8700172   5.8863785   5.8778742
   5.9007172   5.8902042   5.9294962   5.9024140   5.9318762   5.9134321
   5.9162818   5.8773079   5.9207454   5.8807883   5.9162235   5.9253468
   5.9093690   5.9180454
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1245084  -0.0002194  -0.1611594   0.0017457  -0.0029952  -0.0597955
  -0.0038003  -0.0652593  -0.0595933  -0.0619498  -0.0183697  -0.0543925
  -0.0012428  -0.0199056  -0.0027759  -0.0136811  -0.0128643  -0.0735587
  -0.0077960  -0.0552927  -0.0160580   0.0013253  -0.0221653  -0.0007583
  -0.0467513  -0.0014258  -0.0971237  -0.0012973  -0.0004253   0.0003370
  -0.0004102   0.0004469   0.0019030   0.0009899   0.0012944   0.0012348
  -0.0000512   0.0016355   0.0003490   0.0022780  -0.0003346   0.0013126
  -0.0000585   0.0018094  -0.0002042   0.0004974  -0.0004067   0.0002335
   0.0011669  -0.0000691   0.0010353  -0.0005371  -0.0001754   0.0008124
  -0.0002914   0.0012022  -0.0002650  -0.0004477  -0.0005544  -0.0003608
   0.0014111  -0.0002822   0.0013030  -0.0005704   0.0009623  -0.0000849
   0.0004911  -0.0005610   0.0004979   0.0013576   0.0012091   0.0010919
   0.0012594  -0.0003680   0.0011493  -0.0002883   0.0003285   0.0067115
   0.0004819   0.0063827   0.0051259   0.0058731   0.0037990   0.0056121
   0.0001914   0.0028385   0.0004767   0.0027005   0.0003115   0.0070226
   0.0003020   0.0063995   0.0013655  -0.0001805   0.0013652  -0.0001977
   0.0063942   0.0003424   0.0078572   0.0000436   1.4042784   3.2784739
   1.2773468   1.3055429   0.7427441   1.7386773   1.3942414   1.7282541
   1.8267171   4.2083216   0.8329319   1.8116071   1.6099906   0.8310740
   1.5335939   1.3557032   0.8407832   4.2085824   3.7226527   4.2089007
   1.3722572   1.2856717  -1.3360232   1.3376405  -0.0169566  -0.2282204
  -0.0150457  -0.2263902  -0.1902835  -0.2659407  -0.2216158  -0.2761142
  -0.0108256  -0.1085273  -0.0087791  -0.1173121  -0.0862441  -0.2464009
  -0.0971070  -0.2589512  -0.1132701  -0.0007330  -0.1121045   0.0010542
  -0.2470632  -0.0022609  -0.2051650  -0.0028590   0.1734919  -0.2340896
  -0.3977751  -0.4368948  -0.2952208   0.2229537   0.2250721   0.1884556
  -0.0176141   0.0011785  -0.0066688  -0.0181350  -0.0221999  -0.0238490
  -0.0232366  -0.0099944  -0.0237256   0.0617749  -0.0271611  -0.0235126
  -0.0254030  -0.0179290  -0.0405435  -0.0251264  -0.0147091   0.0797158
   0.0110830   0.0676036  -0.0126810  -0.0255532   0.0164780  -0.0126338
  -0.0190478   0.0162770  -0.0223784  -0.0257709   0.0002050  -0.0229890
  -0.0287220  -0.0178997  -0.0218300   0.1068554  -0.0122280  -0.0395366
  -0.0255896  -0.0045061  -0.0179613  -0.0359680  -0.0216560   0.0863717
   0.0144984   0.0853420  -0.0152068  -0.0150782   0.0235439  -0.0119227
  -0.0415460  -0.0171407  -0.0347582  -0.0142473  -0.0255660  -0.0359680
  -0.0592430  -0.0373643  -0.0498582   0.1403447  -0.0004611  -0.0294600
  -0.0557797  -0.0143810  -0.0845669  -0.0761375  -0.0032331   0.1149871
  -0.0222081   0.1436040  -0.0600154  -0.0538207   0.0641457  -0.0261861
   0.0020553  -0.0068514  -0.0229439  -0.0505504  -0.0116960  -0.0321074
  -0.0578729  -0.0176840  -0.0208741   0.0850982  -0.0192823  -0.0375294
  -0.0351575  -0.0137722  -0.0190569  -0.0387943  -0.0074097   0.0859539
   0.0111775   0.0929408   0.0069968  -0.0012265   0.0227152  -0.0147162
   1.2894417   1.2322378   1.6586653   1.5530463   0.1963186  -0.2101891
  -0.1728007  -0.1312634  -0.3171923  -0.2395535  -0.3040069  -0.2686000
  -0.0066625   0.0053160  -0.0040558  -0.0055618   0.0031448   0.0219321
  -0.0084709   0.0145906   0.0094958   0.0180650   0.0150438   0.0204660
  -0.0006962   0.0121388  -0.0038633   0.0114671  -0.0075892   0.0294688
  -0.0091575   0.0211581   0.0015704  -0.0007033   0.0006047  -0.0012425
   0.0005899  -0.0090777   0.0026154   0.0064224  -0.0021188  -0.0048064
  -0.0035768  -0.0019649   0.0004936  -0.0083219  -0.0030848  -0.0031712
  -0.0028440   0.0002748   0.0001490  -0.0013631  -0.0001427  -0.0443433
   0.0004963  -0.0489588  -0.0300415  -0.0510020  -0.0439618  -0.0571424
  -0.0006257  -0.0250062  -0.0012463  -0.0240172  -0.0077710  -0.0590112
  -0.0074360  -0.0625320  -0.0176482  -0.0010322  -0.0153718   0.0019063
  -0.0615398   0.0007969  -0.0537061   0.0012098   0.0013056  -0.0489214
   0.0022075  -0.0571557   0.0037808  -0.0135872   0.0026875  -0.0104088
  -0.0540530  -0.0050374  -0.0523021  -0.0015710  -0.0167158   0.0004954
  -0.0218262  -0.0005744  -0.0532640  -0.0422746  -0.0503923  -0.0377551
  -0.0593093   0.0011333  -0.0529248   0.0020556  -0.0125604   0.0293089
  -0.0056273   0.0287790  -0.0053913   0.0010000   0.0008394   0.0003288
   0.0285674   0.0074833   0.0293842  -0.0110833   0.0146557  -0.0042859
   0.0175595   0.0026886   0.0305312   0.0302993   0.0308443   0.0248392
   0.0224974  -0.0080317   0.0320235  -0.0088986  -0.0055611  -0.0030055
   0.0028966  -0.0022381   0.0039336   0.0001979   0.0025606  -0.0049966
   0.0080743   0.0035708   0.0052282   0.0082299   0.0056659  -0.0080968
   0.0064250  -0.0003496   0.0000876   0.0044739   0.0045212   0.0047611
   0.0004075   0.0021423   0.0034956   0.0002450  -0.0023263   0.0001185
  -0.0016743   0.0071304   0.0302037  -0.0078588   0.0214669   0.0054431
   0.0010370  -0.1260630  -0.0011091  -0.1288687  -0.0925482  -0.1167887
  -0.0732774  -0.1126443  -0.0007137  -0.0495749  -0.0006382  -0.0444455
  -0.0094552  -0.1389905  -0.0081073  -0.1214957  -0.0259379   0.0031545
  -0.0315594   0.0031019
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2176.97 TCPU     2149.28
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2186.46 TCPU     2158.69
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2188.75 TCPU     2160.96
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980331039   1455.9980046507
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2193.53 TCPU     2165.71
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  89 ETOT(AU) -4.791874091512E+04 DETOT -4.90E-04 tst  1.21E-03 PX  9.20E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2194.68 TCPU     2166.85
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2199.80 TCPU     2171.89
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2129762E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4023430E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7417 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1991581E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1609246E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4608 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2199.81 TCPU     2171.89
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2199.96 TCPU     2172.04
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2200.89 TCPU     2172.97
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2200.89 TCPU     2172.97
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8676701   5.9207868   5.8685392   5.9271539   5.9937812   5.9710280
   6.0007089   5.9756956   5.9804177   5.9763047   5.9837505   5.9788796
   5.9983841   5.9864804   6.0028074   5.9825728   5.9972032   5.9742580
   5.9918999   5.9781154   5.9862994   6.0013255   5.9898213   5.9922735
   5.9752984   5.9972478   5.9685463   6.0015313   0.9111042   0.8651629
   0.9023569   0.8848158   0.8695355   0.8573193   0.8638528   0.8652863
   0.8998883   0.8970981   0.8952041   0.8881321   0.8735885   0.8641866
   0.8800094   0.8602729   0.8885619   0.9068198   0.8945967   0.8969339
   0.8817894   0.9015005   0.8733351   0.9149408   0.9092847   0.8602410
   0.8934264   0.8671630   0.8791401   0.8850748   0.8968703   0.8854019
   0.8442365   0.8602720   0.8505915   0.8711757   0.8805462   0.8919370
   0.8900865   0.8963180   0.8521421   0.8536574   0.8425448   0.8527460
   0.8795586   0.9059100   0.8566138   0.8943122   0.8573346   0.8401433
   0.8535557   0.8367335   0.8688230   0.8703177   0.8899278   0.8816785
   0.8945737   0.8868881   0.8794238   0.8872708   0.8970519   0.8705054
   0.9022463   0.8657391   0.8840374   0.8863693   0.8872601   0.8946990
   0.8368933   0.8554626   0.8362783   0.8564874  24.8902874  24.8171086
  24.8740669  24.8855373  24.9318696  24.9345959  24.8816468  24.9252052
  24.9396981  24.7122885  24.9310761  24.9370584  24.9191215  24.9501231
  24.8946378  24.8719988  24.9426333  24.7092198  24.8801768  24.7104909
  24.8878689  24.8797699  24.8681942  24.8806743   7.1848015   7.1292294
   7.1841556   7.1142326   7.1227439   7.1064299   7.1228998   7.0974847
   7.1836002   7.1580509   7.1807227   7.1662479   7.1518973   7.1051689
   7.1504676   7.1064060   7.1548622   7.1802342   7.1499841   7.1920963
   7.1193617   7.1925926   7.1252050   7.1845368   8.6668130   8.6727648
   8.6197618   8.6135294   8.6493096   8.6446990   8.6786321   8.6673380
   8.3896499   8.4285308   8.4042528   8.4004913   8.4193405   8.4568864
   8.4541225   8.4585195   8.4536425   8.4636978   8.4234543   8.4532955
   8.4620328   8.4340200   8.4474813   8.4436301   8.4245208   8.4640522
   8.4549679   8.4632086   8.3854977   8.4035435   8.4002313   8.3879424
   8.4057336   8.4480946   8.4189638   8.4168370   8.4467276   8.4706219
   8.4495388   8.4708131   8.4757797   8.4866726   8.4402724   8.4718371
   8.4753773   8.4419497   8.4547967   8.4424246   8.4430403   8.4917665
   8.4961065   8.4837842   8.4112694   8.4156010   8.4166560   8.4108359
   8.4661966   8.4996677   8.4788932   8.4777367   8.4875155   8.5211403
   8.4968477   8.5180376   8.5266252   8.5279454   8.4907191   8.5310977
   8.5177953   8.4870611   8.4875141   8.4859797   8.4992925   8.5382423
   8.5348051   8.5270117   8.4607522   8.4640818   8.4836578   8.4716126
   8.4370902   8.4767491   8.4576119   8.4452546   8.4724166   8.4986011
   8.4724973   8.5015064   8.5016642   8.5053219   8.4645814   8.4942721
   8.4982079   8.4727435   8.4950334   8.4717289   8.4647932   8.5086540
   8.5032920   8.5014998   8.4436577   8.4546714   8.4626486   8.4471768
   8.3498640   8.3544439   8.1135379   8.1836924   9.4488231   9.4511336
   9.4640075   9.4773812   9.4245519   9.4121031   9.3972588   9.4126831
   5.4437154   5.4722897   5.4614328   5.4612195   6.2486020   6.2450297
   6.2471273   6.2481434   6.2433192   6.2419421   6.2434005   6.2448009
   6.2347603   6.2434878   6.2405655   6.2377359   6.2389431   6.2455745
   6.2430112   6.2483722   6.2444400   6.2431860   6.2392493   6.2402983
   5.4518602   5.4510728   5.4661330   5.4687593   5.4528087   5.4703148
   5.4359345   5.4427780   5.4594316   5.4509270   5.4579295   5.4389463
   5.4540817   5.4684491   5.4584627   5.4619135   5.8953316   5.8588456
   5.8941864   5.8662329   5.8552417   5.8513184   5.8560102   5.8570494
   5.8911761   5.8834430   5.8895980   5.8768305   5.8716988   5.8528653
   5.8757281   5.8513898   5.8776643   5.8982001   5.8871608   5.8874921
   5.8599324   5.8937370   5.8587066   5.8964583   5.9316727   5.8929118
   5.9210411   5.8933391   5.9097650   5.9167556   5.9151506   5.9192088
   5.8824936   5.9039567   5.8868646   5.9127017   5.9073815   5.9263283
   5.9137348   5.9278946   5.8904230   5.8970251   5.8879563   5.8938293
   5.9066192   5.9305003   5.8907509   5.9194498   6.2596843   6.2514680
   6.2510766   6.2557636   6.2457652   6.2433089   6.2503527   6.2463213
   6.2481444   6.2495017   6.2504246   6.2499444   6.2420295   6.2514614
   6.2469097   6.2504552   6.2549195   6.2508289   6.2452916   6.2536191
   6.2584659   6.2521990   6.2598756   6.2575816   5.4558080   5.4622653
   5.4741061   5.4566175   5.4649307   5.4520833   5.4519772   5.4645782
   5.4577959   5.4324112   5.4768209   5.4481136   5.4597412   5.4602975
   5.4615160   5.4467041   5.4599532   5.4424396   5.4549538   5.4323257
   5.4625731   5.4612795   5.4739655   5.4521232   5.4740868   5.4565281
   5.4362366   5.4604545   6.2558901   6.2439576   6.2510632   6.2506345
   5.9226617   5.8758335   5.9211381   5.8701052   5.8866910   5.8779020
   5.9008187   5.8900676   5.9294526   5.9028161   5.9317839   5.9137868
   5.9161765   5.8774051   5.9205498   5.8807596   5.9159023   5.9253689
   5.9090471   5.9180809
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1246230  -0.0002026  -0.1612149   0.0017641  -0.0030320  -0.0598303
  -0.0038755  -0.0651177  -0.0590156  -0.0618725  -0.0182759  -0.0544748
  -0.0013088  -0.0194195  -0.0028321  -0.0133801  -0.0130861  -0.0734027
  -0.0079469  -0.0552988  -0.0162771   0.0012984  -0.0225554  -0.0007566
  -0.0468893  -0.0014517  -0.0969950  -0.0013291  -0.0004236   0.0003407
  -0.0004110   0.0004488   0.0019171   0.0009921   0.0012879   0.0012335
  -0.0000546   0.0016174   0.0003541   0.0022503  -0.0003311   0.0013104
  -0.0000501   0.0018059  -0.0001774   0.0004944  -0.0003976   0.0002345
   0.0011687  -0.0000645   0.0010388  -0.0005382  -0.0001768   0.0008192
  -0.0002927   0.0012036  -0.0002632  -0.0004392  -0.0005536  -0.0003492
   0.0014098  -0.0002821   0.0012983  -0.0005744   0.0009563  -0.0000883
   0.0004769  -0.0005653   0.0005015   0.0013469   0.0012089   0.0010812
   0.0012590  -0.0003696   0.0011511  -0.0002887   0.0003322   0.0067128
   0.0004860   0.0063794   0.0050832   0.0058754   0.0037723   0.0056124
   0.0001916   0.0027843   0.0004797   0.0026521   0.0003237   0.0070129
   0.0003134   0.0063928   0.0013989  -0.0001775   0.0014021  -0.0001968
   0.0063998   0.0003413   0.0078624   0.0000411   1.4041949   3.2789357
   1.2768745   1.3053878   0.7417793   1.7386521   1.3942771   1.7284587
   1.8266633   4.2083754   0.8322194   1.8120249   1.6100965   0.8311754
   1.5352610   1.3556764   0.8406483   4.2085037   3.7222072   4.2089145
   1.3720642   1.2856893  -1.3356800   1.3375234  -0.0174090  -0.2280100
  -0.0154631  -0.2262851  -0.1898030  -0.2660048  -0.2207287  -0.2759889
  -0.0112014  -0.1067855  -0.0092145  -0.1154035  -0.0878194  -0.2466932
  -0.0987832  -0.2591006  -0.1151270  -0.0007405  -0.1138069   0.0010240
  -0.2467817  -0.0023457  -0.2051661  -0.0029285   0.1736824  -0.2365075
  -0.3976944  -0.4363870  -0.2953890   0.2226507   0.2265360   0.1884129
  -0.0176072   0.0012613  -0.0066405  -0.0181042  -0.0220867  -0.0238523
  -0.0232432  -0.0100190  -0.0237490   0.0619585  -0.0272362  -0.0234091
  -0.0253772  -0.0179050  -0.0404204  -0.0251206  -0.0146934   0.0795724
   0.0108933   0.0675939  -0.0127144  -0.0255534   0.0164842  -0.0126598
  -0.0190584   0.0162966  -0.0223878  -0.0257422   0.0002584  -0.0229314
  -0.0286729  -0.0178203  -0.0218090   0.1066575  -0.0122186  -0.0393686
  -0.0256113  -0.0045086  -0.0180089  -0.0359534  -0.0216797   0.0863552
   0.0144428   0.0854680  -0.0152142  -0.0150988   0.0235217  -0.0118933
  -0.0416598  -0.0173301  -0.0347641  -0.0142472  -0.0255902  -0.0359681
  -0.0595240  -0.0374650  -0.0498955   0.1402594  -0.0003943  -0.0294290
  -0.0555473  -0.0143028  -0.0842632  -0.0761760  -0.0031903   0.1147293
  -0.0225083   0.1435704  -0.0598512  -0.0537791   0.0640603  -0.0261484
   0.0020858  -0.0068534  -0.0229322  -0.0503583  -0.0116991  -0.0320890
  -0.0577585  -0.0176286  -0.0207985   0.0851052  -0.0193439  -0.0373823
  -0.0351899  -0.0138396  -0.0189138  -0.0387511  -0.0073639   0.0860680
   0.0110042   0.0929063   0.0069484  -0.0012200   0.0226643  -0.0147750
   1.2901950   1.2328523   1.6584753   1.5533548   0.1962031  -0.2095333
  -0.1728807  -0.1309708  -0.3177216  -0.2394427  -0.3038576  -0.2684902
  -0.0066410   0.0053463  -0.0040628  -0.0055503   0.0031517   0.0219221
  -0.0084620   0.0146238   0.0094285   0.0180892   0.0148841   0.0204578
  -0.0007093   0.0119312  -0.0038623   0.0112607  -0.0075373   0.0294550
  -0.0090734   0.0211397   0.0017349  -0.0007051   0.0007140  -0.0012391
   0.0005837  -0.0090632   0.0026243   0.0064061  -0.0020766  -0.0048151
  -0.0035765  -0.0019623   0.0005069  -0.0083070  -0.0030718  -0.0031676
  -0.0028636   0.0002799   0.0001674  -0.0013725  -0.0001994  -0.0443322
   0.0004435  -0.0489525  -0.0299467  -0.0510306  -0.0437017  -0.0571129
  -0.0006484  -0.0245574  -0.0013041  -0.0236478  -0.0079359  -0.0589960
  -0.0076136  -0.0624962  -0.0179830  -0.0010037  -0.0156121   0.0018948
  -0.0615174   0.0007991  -0.0537584   0.0012187   0.0013204  -0.0490035
   0.0022216  -0.0571589   0.0037320  -0.0138369   0.0026758  -0.0106974
  -0.0540450  -0.0051793  -0.0522470  -0.0016718  -0.0164403   0.0004670
  -0.0213999  -0.0005789  -0.0533157  -0.0419556  -0.0503827  -0.0374314
  -0.0592650   0.0010991  -0.0529439   0.0020110  -0.0125618   0.0293834
  -0.0056448   0.0287791  -0.0053627   0.0011647   0.0008496   0.0005227
   0.0285582   0.0075258   0.0293495  -0.0109977   0.0143808  -0.0042793
   0.0173104   0.0026740   0.0305620   0.0301211   0.0308114   0.0246766
   0.0225310  -0.0080237   0.0320227  -0.0088779  -0.0055568  -0.0030006
   0.0028884  -0.0022463   0.0039449   0.0002005   0.0025796  -0.0049963
   0.0080828   0.0035906   0.0052394   0.0082591   0.0056570  -0.0081000
   0.0064049  -0.0003552   0.0000660   0.0044781   0.0045170   0.0047645
   0.0004132   0.0021490   0.0034983   0.0002366  -0.0023223   0.0001019
  -0.0016793   0.0071068   0.0301979  -0.0079032   0.0215150   0.0054218
   0.0009667  -0.1260703  -0.0012038  -0.1287755  -0.0917054  -0.1168131
  -0.0727619  -0.1126711  -0.0007300  -0.0486008  -0.0007040  -0.0436068
  -0.0097174  -0.1387890  -0.0083445  -0.1213797  -0.0265416   0.0030947
  -0.0322254   0.0030823
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2200.95 TCPU     2173.01
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2210.44 TCPU     2182.42
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2212.73 TCPU     2184.69
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330930   1455.9980046698
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2217.51 TCPU     2189.44
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  90 ETOT(AU) -4.791874139367E+04 DETOT -4.79E-04 tst  1.15E-03 PX  8.84E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2218.65 TCPU     2190.57
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2223.77 TCPU     2195.61
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2130417E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4020924E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7393 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1993082E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1619269E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4595 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2223.78 TCPU     2195.61
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2223.92 TCPU     2195.76
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2224.86 TCPU     2196.68
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2224.86 TCPU     2196.68
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8677175   5.9208011   5.8685895   5.9271426   5.9937545   5.9710646
   6.0006474   5.9757324   5.9805550   5.9763000   5.9838220   5.9788549
   5.9983291   5.9866619   6.0027320   5.9827789   5.9970619   5.9742690
   5.9918148   5.9781079   5.9861647   6.0013550   5.9896178   5.9922958
   5.9752910   5.9972446   5.9685858   6.0015111   0.9110131   0.8652200
   0.9023306   0.8847739   0.8696355   0.8573342   0.8639575   0.8652653
   0.8998537   0.8972502   0.8951394   0.8883262   0.8734929   0.8641738
   0.8798786   0.8602662   0.8884195   0.9068178   0.8944238   0.8969719
   0.8817755   0.9015488   0.8733803   0.9149059   0.9092304   0.8602312
   0.8934767   0.8672137   0.8792045   0.8848932   0.8968755   0.8852272
   0.8442294   0.8601808   0.8505839   0.8710024   0.8807601   0.8919055
   0.8902696   0.8962322   0.8521201   0.8537569   0.8425783   0.8528667
   0.8795000   0.9058026   0.8566786   0.8943063   0.8572993   0.8401613
   0.8535447   0.8367590   0.8689717   0.8703485   0.8899832   0.8816393
   0.8945766   0.8871130   0.8794143   0.8874669   0.8969717   0.8705378
   0.9021213   0.8657361   0.8838625   0.8863680   0.8870693   0.8946876
   0.8368773   0.8554589   0.8362964   0.8564736  24.8902581  24.8171204
  24.8740249  24.8854358  24.9318643  24.9345263  24.8815945  24.9252455
  24.9396702  24.7122714  24.9311283  24.9371033  24.9190964  24.9499881
  24.8947687  24.8719941  24.9425264  24.7092970  24.8801385  24.7104841
  24.8877563  24.8797459  24.8682471  24.8806175   7.1846825   7.1292469
   7.1840308   7.1143210   7.1229650   7.1064076   7.1231577   7.0975116
   7.1834557   7.1584661   7.1806057   7.1666029   7.1515009   7.1051191
   7.1500643   7.1063654   7.1545468   7.1802540   7.1497112   7.1921007
   7.1194177   7.1925471   7.1252060   7.1845381   8.6668214   8.6722738
   8.6197645   8.6136801   8.6492423   8.6447008   8.6787815   8.6673436
   8.3896411   8.4285271   8.4042368   8.4005273   8.4194167   8.4568996
   8.4540687   8.4584906   8.4536495   8.4637223   8.4234235   8.4533917
   8.4620604   8.4340690   8.4475856   8.4436487   8.4245560   8.4641418
   8.4548820   8.4632021   8.3855719   8.4035236   8.4002221   8.3879516
   8.4057696   8.4481037   8.4189452   8.4168595   8.4467321   8.4706146
   8.4495572   8.4708253   8.4758169   8.4867228   8.4402669   8.4719550
   8.4753811   8.4419608   8.4548124   8.4424625   8.4430840   8.4917684
   8.4960524   8.4837738   8.4113433   8.4156009   8.4166340   8.4108171
   8.4661828   8.4996113   8.4788847   8.4777473   8.4875194   8.5211470
   8.4966845   8.5180482   8.5266109   8.5279731   8.4907449   8.5310992
   8.5178840   8.4871851   8.4877066   8.4859837   8.4993444   8.5383389
   8.5347483   8.5270204   8.4609114   8.4641281   8.4836201   8.4716403
   8.4371603   8.4767564   8.4576025   8.4453453   8.4724302   8.4986343
   8.4725659   8.5015800   8.5016847   8.5053387   8.4645663   8.4943651
   8.4981697   8.4727527   8.4951435   8.4717708   8.4648302   8.5086348
   8.5032737   8.5014906   8.4436842   8.4546750   8.4625946   8.4471474
   8.3493724   8.3541813   8.1136800   8.1834839   9.4487910   9.4514977
   9.4639555   9.4773302   9.4241682   9.4121441   9.3973595   9.4128936
   5.4437301   5.4722819   5.4614549   5.4611862   6.2486363   6.2450593
   6.2471550   6.2481566   6.2433380   6.2419484   6.2434145   6.2448055
   6.2347812   6.2434521   6.2405888   6.2376910   6.2389695   6.2455659
   6.2430103   6.2483642   6.2444779   6.2431200   6.2392764   6.2403021
   5.4518851   5.4510399   5.4661121   5.4687578   5.4529589   5.4702954
   5.4360721   5.4427302   5.4594182   5.4509479   5.4578768   5.4390324
   5.4541022   5.4684006   5.4584928   5.4618913   5.8952237   5.8588810
   5.8941158   5.8662365   5.8553709   5.8513052   5.8561331   5.8569745
   5.8911062   5.8836501   5.8894898   5.8770710   5.8716183   5.8528850
   5.8756165   5.8513898   5.8774987   5.8982481   5.8869840   5.8875597
   5.8599769   5.8937615   5.8587572   5.8964525   5.9316425   5.8929164
   5.9210890   5.8934259   5.9098621   5.9166122   5.9151972   5.9190631
   5.8825329   5.9038997   5.8868630   5.9126112   5.9075818   5.9262673
   5.9139057   5.9277960   5.8903936   5.8971200   5.8879367   5.8939999
   5.9065696   5.9304041   5.8908183   5.9194217   6.2596505   6.2514723
   6.2510639   6.2557158   6.2457898   6.2433434   6.2503275   6.2463151
   6.2481428   6.2495215   6.2504346   6.2499174   6.2420261   6.2514727
   6.2468626   6.2504616   6.2549284   6.2508135   6.2453229   6.2536090
   6.2584627   6.2522425   6.2598963   6.2575965   5.4557578   5.4622722
   5.4740829   5.4566482   5.4649861   5.4520804   5.4520097   5.4645361
   5.4578116   5.4325062   5.4767653   5.4482763   5.4597410   5.4603115
   5.4614891   5.4466997   5.4598758   5.4424740   5.4548098   5.4323512
   5.4625482   5.4612572   5.4739805   5.4521940   5.4741091   5.4564217
   5.4362300   5.4603343   6.2558248   6.2439560   6.2510500   6.2506185
   5.9225380   5.8758316   5.9210599   5.8701937   5.8870015   5.8779300
   5.9009218   5.8899339   5.9294078   5.9032081   5.9316901   5.9141315
   5.9160689   5.8774991   5.9203554   5.8807316   5.9155927   5.9253906
   5.9087378   5.9181161
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1247377  -0.0001871  -0.1612653   0.0017809  -0.0030693  -0.0598633
  -0.0039523  -0.0649766  -0.0584431  -0.0617944  -0.0181833  -0.0545575
  -0.0013748  -0.0189487  -0.0028898  -0.0130917  -0.0133065  -0.0732489
  -0.0080964  -0.0553058  -0.0164885   0.0012725  -0.0229325  -0.0007546
  -0.0470283  -0.0014772  -0.0968646  -0.0013602  -0.0004218   0.0003444
  -0.0004118   0.0004507   0.0019310   0.0009943   0.0012814   0.0012322
  -0.0000579   0.0015991   0.0003592   0.0022226  -0.0003275   0.0013083
  -0.0000417   0.0018024  -0.0001509   0.0004913  -0.0003882   0.0002354
   0.0011705  -0.0000599   0.0010423  -0.0005392  -0.0001782   0.0008260
  -0.0002940   0.0012048  -0.0002615  -0.0004303  -0.0005528  -0.0003373
   0.0014085  -0.0002818   0.0012935  -0.0005782   0.0009499  -0.0000917
   0.0004625  -0.0005695   0.0005050   0.0013363   0.0012087   0.0010705
   0.0012585  -0.0003712   0.0011529  -0.0002891   0.0003359   0.0067140
   0.0004901   0.0063760   0.0050405   0.0058776   0.0037456   0.0056127
   0.0001920   0.0027308   0.0004829   0.0026044   0.0003361   0.0070031
   0.0003250   0.0063862   0.0014319  -0.0001746   0.0014386  -0.0001958
   0.0064054   0.0003404   0.0078674   0.0000388   1.4041107   3.2794004
   1.2764124   1.3052118   0.7408152   1.7386280   1.3943058   1.7286625
   1.8266096   4.2084277   0.8315121   1.8124415   1.6102041   0.8312690
   1.5369286   1.3556533   0.8405124   4.2084256   3.7217718   4.2089281
   1.3718592   1.2857071  -1.3353434   1.3374049  -0.0178676  -0.2277984
  -0.0158857  -0.2261780  -0.1893190  -0.2660703  -0.2198420  -0.2758645
  -0.0115884  -0.1050869  -0.0096594  -0.1135390  -0.0893811  -0.2469818
  -0.1004443  -0.2592476  -0.1169161  -0.0007473  -0.1154451   0.0009946
  -0.2465015  -0.0024318  -0.2051694  -0.0029996   0.1738732  -0.2389125
  -0.3976146  -0.4358853  -0.2955560   0.2223552   0.2279644   0.1883670
  -0.0175999   0.0013473  -0.0066128  -0.0180738  -0.0219730  -0.0238550
  -0.0232505  -0.0100436  -0.0237722   0.0621389  -0.0273112  -0.0233080
  -0.0253519  -0.0178812  -0.0402976  -0.0251155  -0.0146776   0.0794314
   0.0107094   0.0675843  -0.0127476  -0.0255535   0.0164911  -0.0126855
  -0.0190687   0.0163179  -0.0223978  -0.0257135   0.0003112  -0.0228746
  -0.0286244  -0.0177415  -0.0217885   0.1064617  -0.0122098  -0.0392004
  -0.0256334  -0.0045108  -0.0180559  -0.0359383  -0.0217030   0.0863391
   0.0143882   0.0855941  -0.0152217  -0.0151192   0.0235004  -0.0118638
  -0.0417737  -0.0175185  -0.0347702  -0.0142459  -0.0256136  -0.0359674
  -0.0598048  -0.0375639  -0.0499323   0.1401744  -0.0003283  -0.0293979
  -0.0553177  -0.0142240  -0.0839597  -0.0762148  -0.0031477   0.1144741
  -0.0228007   0.1435369  -0.0596876  -0.0537375   0.0639760  -0.0261110
   0.0021167  -0.0068537  -0.0229211  -0.0501662  -0.0117019  -0.0320710
  -0.0576409  -0.0175732  -0.0207239   0.0851127  -0.0194050  -0.0372357
  -0.0352213  -0.0139068  -0.0187739  -0.0387079  -0.0073181   0.0861805
   0.0108326   0.0928712   0.0069007  -0.0012135   0.0226140  -0.0148340
   1.2909512   1.2334643   1.6582851   1.5536611   0.1960914  -0.2088701
  -0.1729595  -0.1306852  -0.3182529  -0.2393304  -0.3037080  -0.2683708
  -0.0066194   0.0053759  -0.0040700  -0.0055389   0.0031591   0.0219121
  -0.0084530   0.0146558   0.0093596   0.0181133   0.0147238   0.0204495
  -0.0007213   0.0117234  -0.0038608   0.0110550  -0.0074849   0.0294406
  -0.0089882   0.0211206   0.0018992  -0.0007059   0.0008250  -0.0012357
   0.0005777  -0.0090488   0.0026332   0.0063888  -0.0020342  -0.0048238
  -0.0035763  -0.0019598   0.0005201  -0.0082921  -0.0030589  -0.0031638
  -0.0028828   0.0002850   0.0001859  -0.0013818  -0.0002571  -0.0443207
   0.0003902  -0.0489447  -0.0298506  -0.0510593  -0.0434412  -0.0570832
  -0.0006731  -0.0241160  -0.0013631  -0.0232833  -0.0081002  -0.0589802
  -0.0077919  -0.0624599  -0.0183101  -0.0009756  -0.0158469   0.0018834
  -0.0614943   0.0008004  -0.0538100   0.0012267   0.0013345  -0.0490848
   0.0022346  -0.0571607   0.0036839  -0.0140828   0.0026643  -0.0109828
  -0.0540363  -0.0053222  -0.0521920  -0.0017752  -0.0161689   0.0004381
  -0.0209808  -0.0005849  -0.0533665  -0.0416372  -0.0503731  -0.0371078
  -0.0592192   0.0010642  -0.0529613   0.0019654  -0.0125621   0.0294569
  -0.0056614   0.0287789  -0.0053345   0.0013298   0.0008597   0.0007173
   0.0285478   0.0075701   0.0293147  -0.0109100   0.0141066  -0.0042723
   0.0170629   0.0026603   0.0305923   0.0299425   0.0307789   0.0245128
   0.0225634  -0.0080153   0.0320209  -0.0088568  -0.0055525  -0.0029960
   0.0028803  -0.0022545   0.0039564   0.0002030   0.0025989  -0.0049961
   0.0080910   0.0036106   0.0052503   0.0082880   0.0056479  -0.0081031
   0.0063844  -0.0003607   0.0000445   0.0044816   0.0045125   0.0047678
   0.0004182   0.0021553   0.0035011   0.0002281  -0.0023183   0.0000851
  -0.0016844   0.0070826   0.0301913  -0.0079460   0.0215624   0.0054012
   0.0008946  -0.1260744  -0.0013002  -0.1286798  -0.0908652  -0.1168352
  -0.0722480  -0.1126989  -0.0007488  -0.0476432  -0.0007713  -0.0427835
  -0.0099815  -0.1385884  -0.0085843  -0.1212650  -0.0271373   0.0030360
  -0.0328815   0.0030631
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2224.92 TCPU     2196.73
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2234.42 TCPU     2206.14
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2236.70 TCPU     2208.41
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330825   1455.9980046885
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2241.49 TCPU     2213.16
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  91 ETOT(AU) -4.791874186161E+04 DETOT -4.68E-04 tst  1.09E-03 PX  8.60E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2242.63 TCPU     2214.30
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2247.73 TCPU     2219.32
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2131050E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4018381E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7369 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1994564E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1628975E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4581 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2247.73 TCPU     2219.33
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2247.88 TCPU     2219.47
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2248.82 TCPU     2220.40
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2248.82 TCPU     2220.40
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8677645   5.9208153   5.8686396   5.9271306   5.9937273   5.9711017
   6.0005854   5.9757696   5.9806915   5.9762955   5.9838933   5.9788302
   5.9982738   5.9868385   6.0026565   5.9829809   5.9969218   5.9742799
   5.9917298   5.9781006   5.9860345   6.0013837   5.9894211   5.9923171
   5.9752835   5.9972409   5.9686253   6.0014911   0.9109225   0.8652769
   0.9023035   0.8847334   0.8697349   0.8573493   0.8640617   0.8652443
   0.8998179   0.8973984   0.8950745   0.8885160   0.8733985   0.8641613
   0.8797490   0.8602596   0.8882826   0.9068158   0.8942577   0.8970092
   0.8817620   0.9015954   0.8734246   0.9148716   0.9091770   0.8602222
   0.8935252   0.8672628   0.8792677   0.8847181   0.8968808   0.8850591
   0.8442228   0.8600902   0.8505762   0.8708309   0.8809687   0.8918730
   0.8904482   0.8961462   0.8520983   0.8538557   0.8426114   0.8529872
   0.8794432   0.9056960   0.8567430   0.8942992   0.8572635   0.8401795
   0.8535328   0.8367847   0.8691198   0.8703791   0.8900393   0.8816006
   0.8945783   0.8873326   0.8794034   0.8876576   0.8968911   0.8705691
   0.9019971   0.8657333   0.8836931   0.8863671   0.8868846   0.8946767
   0.8368615   0.8554553   0.8363146   0.8564598  24.8902292  24.8171324
  24.8739833  24.8853347  24.9318603  24.9344581  24.8815430  24.9252851
  24.9396427  24.7122548  24.9311813  24.9371469  24.9190723  24.9498535
  24.8948987  24.8719894  24.9424194  24.7093735  24.8801009  24.7104777
  24.8876452  24.8797219  24.8682993  24.8805614   7.1845619   7.1292662
   7.1839049   7.1144098   7.1231858   7.1063852   7.1234146   7.0975382
   7.1833092   7.1588709   7.1804859   7.1669481   7.1511086   7.1050703
   7.1496653   7.1063254   7.1542467   7.1802731   7.1494524   7.1921051
   7.1194729   7.1925019   7.1252074   7.1845383   8.6668296   8.6717850
   8.6197673   8.6138274   8.6491756   8.6447018   8.6789263   8.6673487
   8.3896318   8.4285246   8.4042210   8.4005629   8.4194927   8.4569128
   8.4540156   8.4584628   8.4536562   8.4637456   8.4233924   8.4534853
   8.4620864   8.4341166   8.4476887   8.4436670   8.4245921   8.4642305
   8.4548000   8.4631959   8.3856446   8.4035044   8.4002132   8.3879604
   8.4058050   8.4481134   8.4189271   8.4168818   8.4467367   8.4706081
   8.4495751   8.4708379   8.4758527   8.4867722   8.4402616   8.4720708
   8.4753841   8.4419721   8.4548276   8.4425002   8.4431281   8.4917706
   8.4959997   8.4837632   8.4114159   8.4156008   8.4166126   8.4107985
   8.4661682   8.4995553   8.4788764   8.4777577   8.4875239   8.5211540
   8.4965232   8.5180593   8.5265973   8.5280012   8.4907705   8.5311013
   8.5179703   8.4873068   8.4878973   8.4859871   8.4993956   8.5384336
   8.5346930   8.5270290   8.4610684   8.4641743   8.4835831   8.4716673
   8.4372293   8.4767641   8.4575935   8.4454351   8.4724440   8.4986665
   8.4726335   8.5016522   8.5017044   8.5053550   8.4645511   8.4944563
   8.4981334   8.4727626   8.4952527   8.4718129   8.4648680   8.5086162
   8.5032550   8.5014819   8.4437093   8.4546786   8.4625414   8.4471177
   8.3488844   8.3539207   8.1138214   8.1832784   9.4487597   9.4518575
   9.4639050   9.4772802   9.4237859   9.4121849   9.3974585   9.4131027
   5.4437446   5.4722742   5.4614764   5.4611532   6.2486704   6.2450884
   6.2471823   6.2481694   6.2433559   6.2419542   6.2434280   6.2448098
   6.2348019   6.2434175   6.2406125   6.2376469   6.2389961   6.2455577
   6.2430092   6.2483565   6.2445138   6.2430544   6.2393018   6.2403058
   5.4519094   5.4510070   5.4660917   5.4687554   5.4531053   5.4702750
   5.4362064   5.4426825   5.4594053   5.4509693   5.4578252   5.4391181
   5.4541235   5.4683528   5.4585232   5.4618689   5.8951161   5.8589169
   5.8940449   5.8662415   5.8554995   5.8512929   5.8562559   5.8569008
   5.8910361   5.8838524   5.8893822   5.8773060   5.8715374   5.8529041
   5.8755049   5.8513899   5.8773399   5.8982951   5.8868148   5.8876255
   5.8600207   5.8937847   5.8588068   5.8964464   5.9316130   5.8929218
   5.9211351   5.8935106   5.9099569   5.9164739   5.9152430   5.9189226
   5.8825716   5.9038424   5.8868612   5.9125203   5.9077770   5.9262060
   5.9140716   5.9276982   5.8903649   5.8972144   5.8879178   5.8941697
   5.9065222   5.9303088   5.8908859   5.9193929   6.2596172   6.2514764
   6.2510518   6.2556688   6.2458141   6.2433768   6.2503027   6.2463080
   6.2481417   6.2495413   6.2504446   6.2498910   6.2420227   6.2514838
   6.2468169   6.2504683   6.2549369   6.2507979   6.2453535   6.2535987
   6.2584594   6.2522851   6.2599165   6.2576112   5.4557082   5.4622798
   5.4740595   5.4566795   5.4650415   5.4520780   5.4520426   5.4644950
   5.4578260   5.4325983   5.4767101   5.4484348   5.4597399   5.4603248
   5.4614623   5.4466956   5.4598017   5.4425089   5.4546708   5.4323763
   5.4625237   5.4612357   5.4739947   5.4522633   5.4741312   5.4563192
   5.4362239   5.4602189   6.2557605   6.2439545   6.2510372   6.2506030
   5.9224136   5.8758311   5.9209807   5.8702828   5.8873100   5.8779584
   5.9010263   5.8898030   5.9293617   5.9035904   5.9315948   5.9144664
   5.9159592   5.8775901   5.9201623   5.8807046   5.9152946   5.9254119
   5.9084408   5.9181509
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1248523  -0.0001728  -0.1613106   0.0017962  -0.0031071  -0.0598944
  -0.0040305  -0.0648360  -0.0578760  -0.0617156  -0.0180919  -0.0546406
  -0.0014409  -0.0184929  -0.0029488  -0.0128153  -0.0135253  -0.0730975
  -0.0082448  -0.0553136  -0.0166925   0.0012476  -0.0232967  -0.0007523
  -0.0471681  -0.0015022  -0.0967325  -0.0013906  -0.0004201   0.0003481
  -0.0004125   0.0004525   0.0019445   0.0009965   0.0012749   0.0012308
  -0.0000612   0.0015806   0.0003645   0.0021947  -0.0003238   0.0013061
  -0.0000334   0.0017988  -0.0001247   0.0004882  -0.0003786   0.0002364
   0.0011722  -0.0000552   0.0010457  -0.0005402  -0.0001795   0.0008327
  -0.0002952   0.0012059  -0.0002597  -0.0004212  -0.0005520  -0.0003253
   0.0014072  -0.0002814   0.0012888  -0.0005817   0.0009431  -0.0000951
   0.0004479  -0.0005736   0.0005085   0.0013256   0.0012085   0.0010599
   0.0012580  -0.0003728   0.0011547  -0.0002895   0.0003397   0.0067150
   0.0004944   0.0063725   0.0049979   0.0058796   0.0037190   0.0056132
   0.0001925   0.0026779   0.0004861   0.0025574   0.0003486   0.0069934
   0.0003368   0.0063796   0.0014646  -0.0001718   0.0014747  -0.0001948
   0.0064110   0.0003395   0.0078721   0.0000366   1.4040257   3.2798678
   1.2759602   1.3050159   0.7398521   1.7386050   1.3943278   1.7288651
   1.8265561   4.2084784   0.8308098   1.8128565   1.6103135   0.8313550
   1.5385956   1.3556338   0.8403754   4.2083481   3.7213464   4.2089414
   1.3716431   1.2857250  -1.3350132   1.3372850  -0.0183323  -0.2275855
  -0.0163136  -0.2260687  -0.1888317  -0.2661372  -0.2189560  -0.2757412
  -0.0119866  -0.1034304  -0.0101137  -0.1117179  -0.0909288  -0.2472668
  -0.1020903  -0.2593923  -0.1186383  -0.0007533  -0.1170200   0.0009661
  -0.2462228  -0.0025193  -0.2051746  -0.0030724   0.1740641  -0.2413041
  -0.3975356  -0.4353899  -0.2957219   0.2220670   0.2293582   0.1883179
  -0.0175921   0.0014365  -0.0065857  -0.0180438  -0.0218590  -0.0238573
  -0.0232585  -0.0100684  -0.0237951   0.0623163  -0.0273862  -0.0232091
  -0.0253270  -0.0178576  -0.0401751  -0.0251109  -0.0146617   0.0792928
   0.0105312   0.0675747  -0.0127806  -0.0255535   0.0164987  -0.0127110
  -0.0190787   0.0163408  -0.0224082  -0.0256850   0.0003633  -0.0228186
  -0.0285766  -0.0176633  -0.0217685   0.1062681  -0.0122016  -0.0390321
  -0.0256558  -0.0045126  -0.0181020  -0.0359225  -0.0217260   0.0863233
   0.0143348   0.0857202  -0.0152294  -0.0151395   0.0234797  -0.0118340
  -0.0418877  -0.0177059  -0.0347763  -0.0142433  -0.0256362  -0.0359659
  -0.0600851  -0.0376609  -0.0499683   0.1400898  -0.0002628  -0.0293666
  -0.0550911  -0.0141447  -0.0836568  -0.0762539  -0.0031055   0.1142216
  -0.0230854   0.1435036  -0.0595247  -0.0536960   0.0638929  -0.0260738
   0.0021480  -0.0068526  -0.0229105  -0.0499742  -0.0117042  -0.0320532
  -0.0575205  -0.0175181  -0.0206502   0.0851206  -0.0194656  -0.0370899
  -0.0352515  -0.0139735  -0.0186372  -0.0386647  -0.0072724   0.0862912
   0.0106627   0.0928355   0.0068538  -0.0012072   0.0225641  -0.0148931
   1.2917101   1.2340739   1.6580949   1.5539650   0.1959834  -0.2082004
  -0.1730372  -0.1304064  -0.3187858  -0.2392169  -0.3035582  -0.2682422
  -0.0065976   0.0054050  -0.0040773  -0.0055275   0.0031669   0.0219020
  -0.0084438   0.0146866   0.0092892   0.0181371   0.0145629   0.0204413
  -0.0007324   0.0115158  -0.0038587   0.0108503  -0.0074321   0.0294256
  -0.0089021   0.0211009   0.0020630  -0.0007060   0.0009375  -0.0012324
   0.0005721  -0.0090347   0.0026420   0.0063705  -0.0019918  -0.0048325
  -0.0035762  -0.0019573   0.0005334  -0.0082772  -0.0030462  -0.0031600
  -0.0029015   0.0002901   0.0002043  -0.0013911  -0.0003156  -0.0443085
   0.0003362  -0.0489354  -0.0297531  -0.0510882  -0.0431805  -0.0570533
  -0.0006997  -0.0236821  -0.0014232  -0.0229237  -0.0082638  -0.0589639
  -0.0079708  -0.0624231  -0.0186294  -0.0009480  -0.0160763   0.0018721
  -0.0614705   0.0008008  -0.0538608   0.0012337   0.0013479  -0.0491653
   0.0022466  -0.0571612   0.0036366  -0.0143248   0.0026531  -0.0112647
  -0.0540269  -0.0054663  -0.0521370  -0.0018809  -0.0159017   0.0004088
  -0.0205689  -0.0005926  -0.0534165  -0.0413197  -0.0503636  -0.0367844
  -0.0591719   0.0010287  -0.0529770   0.0019188  -0.0125614   0.0295293
  -0.0056771   0.0287782  -0.0053066   0.0014952   0.0008697   0.0009121
   0.0285363   0.0076160   0.0292798  -0.0108203   0.0138334  -0.0042649
   0.0168174   0.0026477   0.0306222   0.0297638   0.0307468   0.0243478
   0.0225944  -0.0080066   0.0320181  -0.0088350  -0.0055484  -0.0029916
   0.0028724  -0.0022625   0.0039679   0.0002055   0.0026186  -0.0049960
   0.0080989   0.0036306   0.0052608   0.0083164   0.0056388  -0.0081062
   0.0063637  -0.0003659   0.0000232   0.0044843   0.0045079   0.0047711
   0.0004226   0.0021614   0.0035038   0.0002195  -0.0023142   0.0000679
  -0.0016894   0.0070578   0.0301837  -0.0079874   0.0216092   0.0053815
   0.0008209  -0.1260751  -0.0013984  -0.1285816  -0.0900279  -0.1168549
  -0.0717357  -0.1127277  -0.0007701  -0.0467024  -0.0008401  -0.0419757
  -0.0102474  -0.1383888  -0.0088267  -0.1211515  -0.0277247   0.0029785
  -0.0335273   0.0030443
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2248.89 TCPU     2220.45
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2258.38 TCPU     2229.86
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2260.67 TCPU     2232.13
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330725   1455.9980047069
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2265.45 TCPU     2236.88
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  92 ETOT(AU) -4.791874231932E+04 DETOT -4.58E-04 tst  1.05E-03 PX  8.44E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2266.59 TCPU     2238.02
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2276.55 TCPU     2247.85
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2131666E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4015801E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7345 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1996029E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1638371E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4566 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2276.56 TCPU     2247.85
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2276.71 TCPU     2248.00
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2277.64 TCPU     2248.92
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2277.64 TCPU     2248.92
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8678111   5.9208292   5.8686895   5.9271181   5.9936996   5.9711392
   6.0005228   5.9758071   5.9808272   5.9762913   5.9839644   5.9788056
   5.9982180   5.9870103   6.0025810   5.9831788   5.9967828   5.9742909
   5.9916449   5.9780934   5.9859087   6.0014115   5.9892312   5.9923374
   5.9752760   5.9972368   5.9686648   6.0014713   0.9108325   0.8653336
   0.9022756   0.8846944   0.8698338   0.8573646   0.8641655   0.8652231
   0.8997811   0.8975427   0.8950094   0.8887017   0.8733051   0.8641492
   0.8796206   0.8602532   0.8881511   0.9068138   0.8940982   0.8970456
   0.8817489   0.9016403   0.8734681   0.9148379   0.9091245   0.8602141
   0.8935721   0.8673105   0.8793299   0.8845494   0.8968861   0.8848975
   0.8442167   0.8600001   0.8505685   0.8706612   0.8811721   0.8918394
   0.8906224   0.8960599   0.8520767   0.8539537   0.8426441   0.8531074
   0.8793883   0.9055902   0.8568071   0.8942909   0.8572272   0.8401979
   0.8535202   0.8368103   0.8692673   0.8704094   0.8900960   0.8815626
   0.8945789   0.8875469   0.8793911   0.8878431   0.8968102   0.8705994
   0.9018738   0.8657307   0.8835291   0.8863665   0.8867059   0.8946663
   0.8368458   0.8554519   0.8363331   0.8564462  24.8902009  24.8171446
  24.8739421  24.8852342  24.9318577  24.9343912  24.8814923  24.9253239
  24.9396158  24.7122386  24.9312350  24.9371893  24.9190493  24.9497192
  24.8950277  24.8719847  24.9423123  24.7094493  24.8800640  24.7104716
  24.8875355  24.8796979  24.8683510  24.8805057   7.1844396   7.1292872
   7.1837781   7.1144991   7.1234061   7.1063627   7.1236705   7.0975645
   7.1831606   7.1592656   7.1803633   7.1672838   7.1507205   7.1050224
   7.1492708   7.1062860   7.1539613   7.1802917   7.1492073   7.1921094
   7.1195274   7.1924569   7.1252092   7.1845372   8.6668377   8.6712985
   8.6197701   8.6139713   8.6491096   8.6447021   8.6790666   8.6673534
   8.3896222   8.4285233   8.4042053   8.4005980   8.4195686   8.4569261
   8.4539630   8.4584360   8.4536625   8.4637678   8.4233608   8.4535764
   8.4621109   8.4341630   8.4477905   8.4436850   8.4246291   8.4643181
   8.4547217   8.4631898   8.3857159   8.4034861   8.4002048   8.3879687
   8.4058395   8.4481235   8.4189094   8.4169038   8.4467413   8.4706023
   8.4495925   8.4708508   8.4758871   8.4868208   8.4402565   8.4721845
   8.4753862   8.4419835   8.4548425   8.4425375   8.4431727   8.4917731
   8.4959483   8.4837524   8.4114871   8.4156007   8.4165918   8.4107801
   8.4661529   8.4994998   8.4788686   8.4777677   8.4875292   8.5211614
   8.4963639   8.5180710   8.5265845   8.5280297   8.4907959   8.5311039
   8.5180543   8.4874264   8.4880861   8.4859901   8.4994462   8.5385263
   8.5346391   8.5270374   8.4612233   8.4642203   8.4835469   8.4716937
   8.4372973   8.4767723   8.4575851   8.4455238   8.4724582   8.4986978
   8.4726999   8.5017230   8.5017233   8.5053708   8.4645358   8.4945459
   8.4980987   8.4727731   8.4953608   8.4718552   8.4649066   8.5085984
   8.5032360   8.5014738   8.4437333   8.4546822   8.4624890   8.4470877
   8.3483998   8.3536620   8.1139621   8.1830759   9.4487293   9.4522129
   9.4638561   9.4772312   9.4234050   9.4122254   9.3975558   9.4133102
   5.4437589   5.4722664   5.4614973   5.4611204   6.2487042   6.2451170
   6.2472091   6.2481817   6.2433731   6.2419598   6.2434410   6.2448138
   6.2348224   6.2433842   6.2406367   6.2376037   6.2390228   6.2455498
   6.2430082   6.2483492   6.2445478   6.2429892   6.2393257   6.2403093
   5.4519332   5.4509744   5.4660718   5.4687522   5.4532478   5.4702536
   5.4363374   5.4426350   5.4593929   5.4509912   5.4577747   5.4392036
   5.4541455   5.4683058   5.4585538   5.4618462   5.8950088   5.8589532
   5.8939738   5.8662479   5.8556277   5.8512813   5.8563786   5.8568284
   5.8909658   5.8840498   5.8892751   5.8775358   5.8714559   5.8529226
   5.8753934   5.8513900   5.8771879   5.8983410   5.8866527   5.8876897
   5.8600640   5.8938065   5.8588556   5.8964400   5.9315842   5.8929279
   5.9211792   5.8935934   5.9100495   5.9163407   5.9152879   5.9187874
   5.8826097   5.9037849   5.8868594   5.9124291   5.9079672   5.9261445
   5.9142327   5.9276013   5.8903367   5.8973085   5.8878997   5.8943388
   5.9064770   5.9302143   5.8909536   5.9193634   6.2595843   6.2514806
   6.2510402   6.2556227   6.2458380   6.2434092   6.2502782   6.2463002
   6.2481410   6.2495611   6.2504545   6.2498651   6.2420194   6.2514946
   6.2467727   6.2504753   6.2549450   6.2507821   6.2453834   6.2535881
   6.2584562   6.2523269   6.2599362   6.2576258   5.4556590   5.4622878
   5.4740360   5.4567112   5.4650968   5.4520762   5.4520758   5.4644550
   5.4578393   5.4326878   5.4766553   5.4485892   5.4597379   5.4603375
   5.4614356   5.4466918   5.4597308   5.4425441   5.4545366   5.4324009
   5.4624994   5.4612150   5.4740080   5.4523312   5.4741529   5.4562205
   5.4362183   5.4601084   6.2556972   6.2439532   6.2510248   6.2505878
   5.9222887   5.8758322   5.9209004   5.8703725   5.8876165   5.8779871
   5.9011322   5.8896749   5.9293144   5.9039632   5.9314980   5.9147918
   5.9158474   5.8776781   5.9199704   5.8806784   5.9150077   5.9254328
   5.9081558   5.9181853
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1249669  -0.0001597  -0.1613511   0.0018100  -0.0031454  -0.0599235
  -0.0041103  -0.0646959  -0.0573144  -0.0616363  -0.0180016  -0.0547239
  -0.0015071  -0.0180517  -0.0030092  -0.0125505  -0.0137426  -0.0729486
  -0.0083918  -0.0553221  -0.0168892   0.0012237  -0.0236481  -0.0007498
  -0.0473086  -0.0015267  -0.0965990  -0.0014203  -0.0004184   0.0003518
  -0.0004133   0.0004543   0.0019577   0.0009987   0.0012682   0.0012295
  -0.0000643   0.0015619   0.0003698   0.0021669  -0.0003201   0.0013040
  -0.0000251   0.0017953  -0.0000989   0.0004851  -0.0003689   0.0002374
   0.0011739  -0.0000505   0.0010492  -0.0005412  -0.0001809   0.0008394
  -0.0002963   0.0012070  -0.0002580  -0.0004119  -0.0005512  -0.0003131
   0.0014058  -0.0002809   0.0012840  -0.0005850   0.0009361  -0.0000985
   0.0004334  -0.0005777   0.0005120   0.0013150   0.0012083   0.0010492
   0.0012575  -0.0003744   0.0011564  -0.0002898   0.0003436   0.0067159
   0.0004987   0.0063688   0.0049553   0.0058815   0.0036924   0.0056137
   0.0001932   0.0026257   0.0004895   0.0025111   0.0003611   0.0069836
   0.0003487   0.0063731   0.0014970  -0.0001689   0.0015105  -0.0001939
   0.0064166   0.0003386   0.0078764   0.0000345   1.4039402   3.2803375
   1.2755178   1.3048008   0.7388900   1.7385830   1.3943431   1.7290664
   1.8265026   4.2085277   0.8301121   1.8132696   1.6104245   0.8314335
   1.5402612   1.3556179   0.8402371   4.2082713   3.7209311   4.2089543
   1.3714162   1.2857432  -1.3346894   1.3371639  -0.0188030  -0.2273711
  -0.0167466  -0.2259570  -0.1883413  -0.2662052  -0.2180709  -0.2756190
  -0.0123959  -0.1018151  -0.0105775  -0.1099394  -0.0924623  -0.2475480
  -0.1037207  -0.2595349  -0.1202946  -0.0007587  -0.1185326   0.0009386
  -0.2459458  -0.0026082  -0.2051816  -0.0031468   0.1742553  -0.2436821
  -0.3974574  -0.4349009  -0.2958867   0.2217861   0.2307181   0.1882658
  -0.0175840   0.0015288  -0.0065590  -0.0180142  -0.0217448  -0.0238592
  -0.0232672  -0.0100933  -0.0238176   0.0624906  -0.0274611  -0.0231124
  -0.0253026  -0.0178341  -0.0400530  -0.0251069  -0.0146457   0.0791565
   0.0103589   0.0675651  -0.0128136  -0.0255534   0.0165068  -0.0127361
  -0.0190886   0.0163653  -0.0224192  -0.0256566   0.0004148  -0.0227635
  -0.0285295  -0.0175859  -0.0217491   0.1060768  -0.0121939  -0.0388640
  -0.0256784  -0.0045140  -0.0181474  -0.0359061  -0.0217485   0.0863079
   0.0142827   0.0858462  -0.0152372  -0.0151597   0.0234598  -0.0118041
  -0.0420019  -0.0178922  -0.0347825  -0.0142396  -0.0256581  -0.0359636
  -0.0603646  -0.0377562  -0.0500035   0.1400055  -0.0001980  -0.0293352
  -0.0548678  -0.0140649  -0.0833547  -0.0762932  -0.0030636   0.1139720
  -0.0233624   0.1434705  -0.0593624  -0.0536545   0.0638109  -0.0260368
   0.0021797  -0.0068499  -0.0229004  -0.0497825  -0.0117062  -0.0320356
  -0.0573975  -0.0174632  -0.0205775   0.0851289  -0.0195257  -0.0369452
  -0.0352804  -0.0140399  -0.0185036  -0.0386214  -0.0072268   0.0864003
   0.0104948   0.0927991   0.0068076  -0.0012009   0.0225148  -0.0149523
   1.2924715   1.2346813   1.6579048   1.5542664   0.1958789  -0.2075249
  -0.1731135  -0.1301343  -0.3193200  -0.2391020  -0.3034083  -0.2681049
  -0.0065758   0.0054335  -0.0040847  -0.0055161   0.0031751   0.0218918
  -0.0084344   0.0147162   0.0092173   0.0181607   0.0144015   0.0204330
  -0.0007425   0.0113086  -0.0038561   0.0106467  -0.0073788   0.0294101
  -0.0088152   0.0210807   0.0022262  -0.0007053   0.0010513  -0.0012290
   0.0005667  -0.0090207   0.0026509   0.0063512  -0.0019494  -0.0048411
  -0.0035762  -0.0019549   0.0005466  -0.0082622  -0.0030335  -0.0031561
  -0.0029199   0.0002952   0.0002227  -0.0014004  -0.0003752  -0.0442957
   0.0002816  -0.0489246  -0.0296543  -0.0511172  -0.0429196  -0.0570232
  -0.0007283  -0.0232557  -0.0014845  -0.0225692  -0.0084268  -0.0589471
  -0.0081502  -0.0623859  -0.0189411  -0.0009210  -0.0163003   0.0018610
  -0.0614463   0.0008002  -0.0539108   0.0012398   0.0013606  -0.0492448
   0.0022575  -0.0571606   0.0035901  -0.0145628   0.0026421  -0.0115430
  -0.0540169  -0.0056113  -0.0520822  -0.0019890  -0.0156386   0.0003789
  -0.0201643  -0.0006018  -0.0534656  -0.0410030  -0.0503542  -0.0364613
  -0.0591231   0.0009926  -0.0529910   0.0018712  -0.0125598   0.0296006
  -0.0056920   0.0287771  -0.0052792   0.0016605   0.0008796   0.0011069
   0.0285239   0.0076636   0.0292450  -0.0107288   0.0135615  -0.0042570
   0.0165740   0.0026360   0.0306516   0.0295851   0.0307152   0.0241817
   0.0226240  -0.0079975   0.0320145  -0.0088128  -0.0055443  -0.0029875
   0.0028646  -0.0022705   0.0039796   0.0002080   0.0026384  -0.0049959
   0.0081065   0.0036508   0.0052710   0.0083445   0.0056296  -0.0081093
   0.0063427  -0.0003709   0.0000021   0.0044863   0.0045031   0.0047745
   0.0004265   0.0021671   0.0035066   0.0002110  -0.0023101   0.0000504
  -0.0016944   0.0070324   0.0301754  -0.0080273   0.0216554   0.0053626
   0.0007455  -0.1260725  -0.0014984  -0.1284810  -0.0891937  -0.1168724
  -0.0712250  -0.1127574  -0.0007939  -0.0457785  -0.0009104  -0.0411833
  -0.0105149  -0.1381902  -0.0090715  -0.1210393  -0.0283035   0.0029221
  -0.0341625   0.0030259
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2277.71 TCPU     2248.97
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2287.21 TCPU     2258.37
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2289.50 TCPU     2260.65
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330628   1455.9980047250
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2294.28 TCPU     2265.40
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  93 ETOT(AU) -4.791874276715E+04 DETOT -4.48E-04 tst  1.12E-03 PX  8.28E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2295.43 TCPU     2266.54
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2300.62 TCPU     2271.64
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2132265E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4013187E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7321 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1997476E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1647462E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4552 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2300.62 TCPU     2271.64
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2300.77 TCPU     2271.79
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2301.70 TCPU     2272.72
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2301.70 TCPU     2272.72
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8678575   5.9208430   5.8687392   5.9271050   5.9936713   5.9711772
   6.0004597   5.9758451   5.9809620   5.9762873   5.9840352   5.9787811
   5.9981618   5.9871775   6.0025053   5.9833727   5.9966449   5.9743017
   5.9915602   5.9780864   5.9857874   6.0014384   5.9890480   5.9923567
   5.9752684   5.9972323   5.9687041   6.0014518   0.9107431   0.8653901
   0.9022468   0.8846570   0.8699320   0.8573800   0.8642688   0.8652018
   0.8997432   0.8976833   0.8949441   0.8888833   0.8732129   0.8641374
   0.8794933   0.8602468   0.8880247   0.9068119   0.8939451   0.8970813
   0.8817361   0.9016836   0.8735107   0.9148048   0.9090730   0.8602068
   0.8936173   0.8673567   0.8793911   0.8843869   0.8968915   0.8847423
   0.8442111   0.8599107   0.8505607   0.8704933   0.8813706   0.8918046
   0.8907922   0.8959734   0.8520552   0.8540509   0.8426764   0.8532273
   0.8793351   0.9054851   0.8568708   0.8942815   0.8571904   0.8402164
   0.8535068   0.8368361   0.8694142   0.8704396   0.8901533   0.8815251
   0.8945782   0.8877563   0.8793774   0.8880236   0.8967288   0.8706287
   0.9017514   0.8657282   0.8833705   0.8863663   0.8865333   0.8946564
   0.8368302   0.8554486   0.8363517   0.8564327  24.8901730  24.8171569
  24.8739013  24.8851344  24.9318563  24.9343256  24.8814423  24.9253619
  24.9395893  24.7122228  24.9312892  24.9372305  24.9190273  24.9495853
  24.8951556  24.8719799  24.9422051  24.7095243  24.8800278  24.7104658
  24.8874273  24.8796739  24.8684019  24.8804506   7.1843157   7.1293100
   7.1836503   7.1145888   7.1236260   7.1063401   7.1239253   7.0975907
   7.1830100   7.1596507   7.1802379   7.1676104   7.1503364   7.1049755
   7.1488807   7.1062471   7.1536900   7.1803096   7.1489752   7.1921137
   7.1195811   7.1924123   7.1252114   7.1845350   8.6668455   8.6708142
   8.6197729   8.6141120   8.6490442   8.6447016   8.6792026   8.6673578
   8.3896123   8.4285231   8.4041899   8.4006326   8.4196443   8.4569394
   8.4539111   8.4584101   8.4536686   8.4637889   8.4233290   8.4536650
   8.4621340   8.4342080   8.4478911   8.4437027   8.4246669   8.4644047
   8.4546472   8.4631840   8.3857856   8.4034686   8.4001967   8.3879767
   8.4058733   8.4481339   8.4188921   8.4169257   8.4467460   8.4705971
   8.4496095   8.4708639   8.4759202   8.4868685   8.4402515   8.4722961
   8.4753877   8.4419950   8.4548570   8.4425747   8.4432179   8.4917758
   8.4958983   8.4837414   8.4115570   8.4156007   8.4165716   8.4107617
   8.4661369   8.4994446   8.4788610   8.4777774   8.4875353   8.5211691
   8.4962064   8.5180831   8.5265724   8.5280587   8.4908211   8.5311071
   8.5181360   8.4875437   8.4882730   8.4859925   8.4994962   8.5386171
   8.5345866   8.5270457   8.4613762   8.4642661   8.4835114   8.4717195
   8.4373643   8.4767808   8.4575770   8.4456116   8.4724727   8.4987282
   8.4727652   8.5017924   8.5017414   8.5053860   8.4645204   8.4946337
   8.4980658   8.4727843   8.4954677   8.4718976   8.4649460   8.5085812
   8.5032168   8.5014663   8.4437559   8.4546857   8.4624373   8.4470576
   8.3479187   8.3534051   8.1141019   8.1828765   9.4486997   9.4525639
   9.4638087   9.4771833   9.4230257   9.4122658   9.3976515   9.4135160
   5.4437730   5.4722586   5.4615176   5.4610879   6.2487377   6.2451450
   6.2472354   6.2481936   6.2433896   6.2419651   6.2434535   6.2448175
   6.2348428   6.2433519   6.2406614   6.2375614   6.2390498   6.2455423
   6.2430070   6.2483423   6.2445798   6.2429244   6.2393480   6.2403126
   5.4519563   5.4509419   5.4660524   5.4687481   5.4533865   5.4702312
   5.4364653   5.4425876   5.4593810   5.4510135   5.4577253   5.4392887
   5.4541682   5.4682595   5.4585846   5.4618232   5.8949018   5.8589900
   5.8939024   5.8662556   5.8557553   5.8512705   5.8565012   5.8567572
   5.8908954   5.8842427   5.8891685   5.8777604   5.8713739   5.8529406
   5.8752818   5.8513902   5.8770424   5.8983857   5.8864978   5.8877522
   5.8601067   5.8938270   5.8589035   5.8964335   5.9315561   5.8929347
   5.9212215   5.8936742   5.9101400   5.9162123   5.9153319   5.9186572
   5.8826472   5.9037273   5.8868575   5.9123375   5.9081526   5.9260828
   5.9143893   5.9275052   5.8903091   5.8974021   5.8878824   5.8945070
   5.9064339   5.9301206   5.8910215   5.9193332   6.2595519   6.2514846
   6.2510291   6.2555774   6.2458615   6.2434406   6.2502540   6.2462917
   6.2481408   6.2495810   6.2504643   6.2498397   6.2420161   6.2515053
   6.2467298   6.2504826   6.2549527   6.2507662   6.2454126   6.2535773
   6.2584529   6.2523679   6.2599551   6.2576403   5.4556104   5.4622964
   5.4740123   5.4567434   5.4651519   5.4520748   5.4521094   5.4644160
   5.4578514   5.4327745   5.4766007   5.4487396   5.4597351   5.4603496
   5.4614089   5.4466882   5.4596630   5.4425798   5.4544072   5.4324252
   5.4624755   5.4611951   5.4740204   5.4523977   5.4741743   5.4561255
   5.4362131   5.4600024   6.2556350   6.2439520   6.2510128   6.2505729
   5.9221632   5.8758348   5.9208191   5.8704628   5.8879208   5.8780162
   5.9012394   5.8895496   5.9292658   5.9043269   5.9313997   5.9151081
   5.9157337   5.8777630   5.9197798   5.8806530   5.9147316   5.9254533
   5.9078825   5.9182193
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1250813  -0.0001477  -0.1613868   0.0018223  -0.0031843  -0.0599506
  -0.0041915  -0.0645561  -0.0567582  -0.0615565  -0.0179123  -0.0548075
  -0.0015734  -0.0176246  -0.0030710  -0.0122966  -0.0139584  -0.0728020
  -0.0085376  -0.0553312  -0.0170787   0.0012007  -0.0239870  -0.0007471
  -0.0474495  -0.0015508  -0.0964640  -0.0014494  -0.0004167   0.0003555
  -0.0004140   0.0004561   0.0019706   0.0010009   0.0012615   0.0012282
  -0.0000674   0.0015431   0.0003752   0.0021392  -0.0003162   0.0013018
  -0.0000168   0.0017917  -0.0000734   0.0004820  -0.0003591   0.0002383
   0.0011756  -0.0000457   0.0010525  -0.0005421  -0.0001822   0.0008459
  -0.0002974   0.0012079  -0.0002564  -0.0004024  -0.0005504  -0.0003007
   0.0014044  -0.0002803   0.0012793  -0.0005880   0.0009288  -0.0001019
   0.0004188  -0.0005817   0.0005154   0.0013044   0.0012081   0.0010385
   0.0012570  -0.0003759   0.0011580  -0.0002901   0.0003476   0.0067166
   0.0005031   0.0063650   0.0049127   0.0058832   0.0036660   0.0056143
   0.0001940   0.0025742   0.0004930   0.0024655   0.0003738   0.0069739
   0.0003608   0.0063667   0.0015290  -0.0001662   0.0015458  -0.0001930
   0.0064222   0.0003379   0.0078805   0.0000325   1.4038543   3.2808091
   1.2750847   1.3045675   0.7379289   1.7385621   1.3943519   1.7292661
   1.8264492   4.2085756   0.8294188   1.8136805   1.6105373   0.8315048
   1.5419242   1.3556054   0.8400975   4.2081950   3.7205257   4.2089670
   1.3711794   1.2857614  -1.3343717   1.3370416  -0.0192796  -0.2271553
  -0.0171848  -0.2258427  -0.1878479  -0.2662742  -0.2171871  -0.2754980
  -0.0128163  -0.1002401  -0.0110505  -0.1082025  -0.0939814  -0.2478254
  -0.1053353  -0.2596753  -0.1218859  -0.0007634  -0.1199841   0.0009119
  -0.2456704  -0.0026984  -0.2051900  -0.0032229   0.1744467  -0.2460462
  -0.3973800  -0.4344186  -0.2960505   0.2215123   0.2320449   0.1882108
  -0.0175754   0.0016240  -0.0065329  -0.0179850  -0.0216305  -0.0238606
  -0.0232765  -0.0101183  -0.0238399   0.0626618  -0.0275359  -0.0230178
  -0.0252786  -0.0178107  -0.0399313  -0.0251035  -0.0146297   0.0790226
   0.0101922   0.0675555  -0.0128463  -0.0255531   0.0165156  -0.0127610
  -0.0190982   0.0163912  -0.0224307  -0.0256284   0.0004657  -0.0227093
  -0.0284830  -0.0175095  -0.0217302   0.1058877  -0.0121868  -0.0386962
  -0.0257013  -0.0045152  -0.0181918  -0.0358892  -0.0217706   0.0862929
   0.0142317   0.0859722  -0.0152451  -0.0151797   0.0234405  -0.0117739
  -0.0421160  -0.0180774  -0.0347887  -0.0142346  -0.0256792  -0.0359604
  -0.0606431  -0.0378498  -0.0500379   0.1399216  -0.0001337  -0.0293037
  -0.0546480  -0.0139847  -0.0830536  -0.0763329  -0.0030219   0.1137254
  -0.0236317   0.1434378  -0.0592009  -0.0536132   0.0637300  -0.0260000
   0.0022118  -0.0068458  -0.0228908  -0.0495915  -0.0117077  -0.0320184
  -0.0572720  -0.0174086  -0.0205059   0.0851376  -0.0195850  -0.0368018
  -0.0353081  -0.0141058  -0.0183732  -0.0385782  -0.0071812   0.0865075
   0.0103289   0.0927622   0.0067621  -0.0011948   0.0224659  -0.0150117
   1.2932352   1.2352866   1.6577151   1.5545652   0.1957777  -0.2068445
  -0.1731885  -0.1298685  -0.3198553  -0.2389858  -0.3032586  -0.2679594
  -0.0065539   0.0054614  -0.0040921  -0.0055049   0.0031838   0.0218815
  -0.0084249   0.0147446   0.0091440   0.0181840   0.0142398   0.0204248
  -0.0007517   0.0111021  -0.0038530   0.0104444  -0.0073252   0.0293941
  -0.0087274   0.0210599   0.0023887  -0.0007038   0.0011662  -0.0012258
   0.0005616  -0.0090070   0.0026597   0.0063312  -0.0019070  -0.0048498
  -0.0035763  -0.0019525   0.0005599  -0.0082473  -0.0030209  -0.0031521
  -0.0029378   0.0003004   0.0002411  -0.0014097  -0.0004356  -0.0442824
   0.0002264  -0.0489123  -0.0295543  -0.0511462  -0.0426587  -0.0569930
  -0.0007588  -0.0228367  -0.0015468  -0.0222196  -0.0085892  -0.0589298
  -0.0083300  -0.0623483  -0.0192450  -0.0008945  -0.0165189   0.0018501
  -0.0614215   0.0007988  -0.0539599   0.0012450   0.0013727  -0.0493235
   0.0022676  -0.0571588   0.0035444  -0.0147968   0.0026313  -0.0118176
  -0.0540062  -0.0057573  -0.0520276  -0.0020993  -0.0153796   0.0003485
  -0.0197669  -0.0006125  -0.0535138  -0.0406873  -0.0503449  -0.0361387
  -0.0590729   0.0009558  -0.0530033   0.0018227  -0.0125573   0.0296709
  -0.0057060   0.0287757  -0.0052521   0.0018256   0.0008894   0.0013015
   0.0285105   0.0077127   0.0292103  -0.0106355   0.0132913  -0.0042488
   0.0163329   0.0026253   0.0306804   0.0294063   0.0306842   0.0240147
   0.0226524  -0.0079881   0.0320100  -0.0087900  -0.0055402  -0.0029838
   0.0028569  -0.0022784   0.0039913   0.0002104   0.0026586  -0.0049959
   0.0081138   0.0036711   0.0052809   0.0083721   0.0056204  -0.0081123
   0.0063215  -0.0003758  -0.0000188   0.0044877   0.0044983   0.0047778
   0.0004298   0.0021724   0.0035093   0.0002025  -0.0023059   0.0000327
  -0.0016994   0.0070065   0.0301664  -0.0080658   0.0217010   0.0053445
   0.0006684  -0.1260664  -0.0016003  -0.1283778  -0.0883629  -0.1168877
  -0.0707161  -0.1127880  -0.0008201  -0.0448717  -0.0009822  -0.0404062
  -0.0107839  -0.1379928  -0.0093186  -0.1209283  -0.0288735   0.0028669
  -0.0347868   0.0030079
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2301.77 TCPU     2272.77
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2311.26 TCPU     2282.17
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2313.54 TCPU     2284.44
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330536   1455.9980047428
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2318.32 TCPU     2289.19
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  94 ETOT(AU) -4.791874320546E+04 DETOT -4.38E-04 tst  1.20E-03 PX  8.12E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2319.47 TCPU     2290.33
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2324.58 TCPU     2295.36
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2132851E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4010538E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7298 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.1998906E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1656256E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4537 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2324.58 TCPU     2295.36
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2324.73 TCPU     2295.51
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2325.66 TCPU     2296.43
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2325.66 TCPU     2296.43
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8679035   5.9208565   5.8687885   5.9270914   5.9936426   5.9712157
   6.0003960   5.9758834   5.9810959   5.9762836   5.9841058   5.9787567
   5.9981052   5.9873402   6.0024296   5.9835628   5.9965083   5.9743125
   5.9914757   5.9780796   5.9856704   6.0014645   5.9888714   5.9923751
   5.9752609   5.9972274   5.9687434   6.0014324   0.9106541   0.8654463
   0.9022173   0.8846210   0.8700296   0.8573956   0.8643717   0.8651804
   0.8997042   0.8978202   0.8948786   0.8890609   0.8731218   0.8641259
   0.8793672   0.8602405   0.8879034   0.9068100   0.8937983   0.8971163
   0.8817238   0.9017252   0.8735525   0.9147723   0.9090224   0.8602003
   0.8936608   0.8674014   0.8794511   0.8842305   0.8968969   0.8845933
   0.8442060   0.8598219   0.8505529   0.8703273   0.8815640   0.8917688
   0.8909578   0.8958866   0.8520339   0.8541474   0.8427083   0.8533469
   0.8792838   0.9053807   0.8569342   0.8942709   0.8571532   0.8402352
   0.8534925   0.8368620   0.8695605   0.8704695   0.8902112   0.8814883
   0.8945763   0.8879606   0.8793624   0.8881991   0.8966472   0.8706570
   0.9016299   0.8657259   0.8832172   0.8863664   0.8863666   0.8946469
   0.8368149   0.8554454   0.8363705   0.8564193  24.8901457  24.8171693
  24.8738609  24.8850352  24.9318563  24.9342613  24.8813930  24.9253991
  24.9395633  24.7122073  24.9313441  24.9372705  24.9190063  24.9494517
  24.8952825  24.8719751  24.9420978  24.7095986  24.8799923  24.7104604
  24.8873206  24.8796499  24.8684522  24.8803959   7.1841903   7.1293345
   7.1835214   7.1146792   7.1238453   7.1063174   7.1241789   7.0976166
   7.1828574   7.1600264   7.1801099   7.1679282   7.1499564   7.1049295
   7.1484949   7.1062089   7.1534325   7.1803270   7.1487558   7.1921179
   7.1196342   7.1923678   7.1252139   7.1845316   8.6668531   8.6703321
   8.6197758   8.6142495   8.6489793   8.6447004   8.6793344   8.6673617
   8.3896020   8.4285240   8.4041746   8.4006667   8.4197198   8.4569528
   8.4538596   8.4583851   8.4536744   8.4638091   8.4232968   8.4537511
   8.4621557   8.4342518   8.4479904   8.4437200   8.4247055   8.4644903
   8.4545763   8.4631783   8.3858540   8.4034520   8.4001891   8.3879843
   8.4059064   8.4481448   8.4188752   8.4169473   8.4467508   8.4705925
   8.4496261   8.4708773   8.4759519   8.4869153   8.4402468   8.4724055
   8.4753886   8.4420067   8.4548712   8.4426115   8.4432635   8.4917788
   8.4958495   8.4837303   8.4116256   8.4156008   8.4165520   8.4107435
   8.4661203   8.4993899   8.4788538   8.4777868   8.4875421   8.5211772
   8.4960510   8.5180958   8.5265610   8.5280880   8.4908462   8.5311108
   8.5182153   8.4876590   8.4884579   8.4859944   8.4995456   8.5387061
   8.5345355   8.5270539   8.4615269   8.4643118   8.4834766   8.4717447
   8.4374303   8.4767897   8.4575695   8.4456983   8.4724875   8.4987577
   8.4728294   8.5018604   8.5017587   8.5054007   8.4645051   8.4947198
   8.4980347   8.4727963   8.4955736   8.4719402   8.4649861   8.5085648
   8.5031973   8.5014594   8.4437774   8.4546891   8.4623864   8.4470272
   8.3474409   8.3531500   8.1142408   8.1826801   9.4486710   9.4529105
   9.4637628   9.4771364   9.4226481   9.4123059   9.3977455   9.4137202
   5.4437868   5.4722508   5.4615374   5.4610557   6.2487710   6.2451725
   6.2472614   6.2482051   6.2434052   6.2419700   6.2434654   6.2448209
   6.2348629   6.2433209   6.2406864   6.2375199   6.2390770   6.2455351
   6.2430059   6.2483357   6.2446100   6.2428601   6.2393688   6.2403158
   5.4519789   5.4509096   5.4660335   5.4687431   5.4535215   5.4702078
   5.4365900   5.4425403   5.4593695   5.4510362   5.4576770   5.4393735
   5.4541916   5.4682140   5.4586158   5.4618000   5.8947951   5.8590273
   5.8938308   5.8662646   5.8558823   5.8512605   5.8566235   5.8566872
   5.8908248   5.8844310   5.8890624   5.8779799   5.8712914   5.8529579
   5.8751704   5.8513904   5.8769034   5.8984294   5.8863498   5.8878131
   5.8601488   5.8938461   5.8589505   5.8964267   5.9315286   5.8929422
   5.9212619   5.8937531   5.9102284   5.9160889   5.9153750   5.9185320
   5.8826840   5.9036694   5.8868555   5.9122456   5.9083333   5.9260208
   5.9145414   5.9274098   5.8902821   5.8974952   5.8878660   5.8946743
   5.9063930   5.9300277   5.8910897   5.9193024   6.2595200   6.2514886
   6.2510186   6.2555330   6.2458848   6.2434711   6.2502301   6.2462825
   6.2481411   6.2496010   6.2504741   6.2498150   6.2420128   6.2515157
   6.2466882   6.2504901   6.2549600   6.2507501   6.2454411   6.2535663
   6.2584496   6.2524080   6.2599735   6.2576546   5.4555622   5.4623056
   5.4739885   5.4567760   5.4652070   5.4520739   5.4521434   5.4643779
   5.4578624   5.4328588   5.4765465   5.4488861   5.4597316   5.4603610
   5.4613823   5.4466850   5.4595984   5.4426157   5.4542825   5.4324491
   5.4624520   5.4611759   5.4740321   5.4524627   5.4741953   5.4560343
   5.4362084   5.4599011   6.2555738   6.2439510   6.2510012   6.2505585
   5.9220372   5.8758390   5.9207367   5.8705538   5.8882231   5.8780455
   5.9013477   5.8894269   5.9292161   5.9046817   5.9312999   5.9154154
   5.9156180   5.8778451   5.9195905   5.8806286   5.9144663   5.9254734
   5.9076205   5.9182528
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1251955  -0.0001368  -0.1614179   0.0018333  -0.0032236  -0.0599755
  -0.0042743  -0.0644166  -0.0562077  -0.0614763  -0.0178241  -0.0548911
  -0.0016398  -0.0172113  -0.0031342  -0.0120533  -0.0141728  -0.0726579
  -0.0086822  -0.0553407  -0.0172611   0.0011786  -0.0243133  -0.0007442
  -0.0475906  -0.0015745  -0.0963279  -0.0014779  -0.0004150   0.0003592
  -0.0004147   0.0004577   0.0019833   0.0010031   0.0012547   0.0012268
  -0.0000704   0.0015242   0.0003807   0.0021115  -0.0003124   0.0012996
  -0.0000086   0.0017881  -0.0000484   0.0004789  -0.0003492   0.0002393
   0.0011772  -0.0000409   0.0010559  -0.0005430  -0.0001835   0.0008524
  -0.0002984   0.0012088  -0.0002547  -0.0003927  -0.0005496  -0.0002882
   0.0014030  -0.0002795   0.0012746  -0.0005909   0.0009213  -0.0001054
   0.0004042  -0.0005856   0.0005187   0.0012938   0.0012078   0.0010278
   0.0012565  -0.0003775   0.0011596  -0.0002904   0.0003516   0.0067171
   0.0005076   0.0063610   0.0048702   0.0058848   0.0036396   0.0056149
   0.0001949   0.0025234   0.0004965   0.0024207   0.0003866   0.0069642
   0.0003729   0.0063603   0.0015606  -0.0001635   0.0015806  -0.0001921
   0.0064278   0.0003372   0.0078843   0.0000306   1.4037680   3.2812824
   1.2746607   1.3043169   0.7369689   1.7385422   1.3943544   1.7294640
   1.8263958   4.2086221   0.8287299   1.8140888   1.6106517   0.8315689
   1.5435840   1.3555964   0.8399566   4.2081194   3.7201301   4.2089794
   1.3709330   1.2857797  -1.3340601   1.3369180  -0.0197622  -0.2269378
  -0.0176280  -0.2257256  -0.1873517  -0.2663440  -0.2163049  -0.2753782
  -0.0132478  -0.0987042  -0.0115329  -0.1065064  -0.0954858  -0.2480989
  -0.1069340  -0.2598137  -0.1234136  -0.0007674  -0.1213758   0.0008861
  -0.2453968  -0.0027900  -0.2051998  -0.0033007   0.1746381  -0.2483962
  -0.3973035  -0.4339429  -0.2962133   0.2212455   0.2333395   0.1881529
  -0.0175665   0.0017221  -0.0065073  -0.0179561  -0.0215161  -0.0238615
  -0.0232864  -0.0101433  -0.0238619   0.0628299  -0.0276106  -0.0229254
  -0.0252550  -0.0177875  -0.0398102  -0.0251005  -0.0146137   0.0788911
   0.0100313   0.0675459  -0.0128789  -0.0255528   0.0165249  -0.0127856
  -0.0191076   0.0164185  -0.0224426  -0.0256005   0.0005160  -0.0226560
  -0.0284372  -0.0174340  -0.0217118   0.1057010  -0.0121802  -0.0385289
  -0.0257245  -0.0045160  -0.0182354  -0.0358717  -0.0217923   0.0862784
   0.0141819   0.0860981  -0.0152532  -0.0151996   0.0234219  -0.0117435
  -0.0422302  -0.0182614  -0.0347949  -0.0142286  -0.0256997  -0.0359564
  -0.0609204  -0.0379416  -0.0500714   0.1398381  -0.0000700  -0.0292721
  -0.0544318  -0.0139043  -0.0827538  -0.0763728  -0.0029806   0.1134818
  -0.0238935   0.1434054  -0.0590403  -0.0535721   0.0636503  -0.0259635
   0.0022442  -0.0068402  -0.0228817  -0.0494012  -0.0117088  -0.0320014
  -0.0571442  -0.0173543  -0.0204354   0.0851467  -0.0196437  -0.0366598
  -0.0353344  -0.0141712  -0.0182459  -0.0385350  -0.0071358   0.0866128
   0.0101651   0.0927247   0.0067173  -0.0011887   0.0224176  -0.0150711
   1.2940011   1.2358900   1.6575257   1.5548612   0.1956798  -0.2061598
  -0.1732621  -0.1296089  -0.3203913  -0.2388684  -0.3031089  -0.2678061
  -0.0065320   0.0054888  -0.0040997  -0.0054937   0.0031929   0.0218713
  -0.0084152   0.0147718   0.0090694   0.0182070   0.0140778   0.0204166
  -0.0007599   0.0108966  -0.0038494   0.0102437  -0.0072712   0.0293777
  -0.0086388   0.0210388   0.0025502  -0.0007016   0.0012820  -0.0012225
   0.0005567  -0.0089935   0.0026685   0.0063104  -0.0018647  -0.0048583
  -0.0035766  -0.0019501   0.0005731  -0.0082324  -0.0030085  -0.0031481
  -0.0029553   0.0003055   0.0002594  -0.0014189  -0.0004970  -0.0442685
   0.0001706  -0.0488986  -0.0294530  -0.0511752  -0.0423979  -0.0569626
  -0.0007911  -0.0224253  -0.0016103  -0.0218752  -0.0087509  -0.0589120
  -0.0085103  -0.0623105  -0.0195414  -0.0008685  -0.0167322   0.0018392
  -0.0613963   0.0007966  -0.0540082   0.0012494   0.0013842  -0.0494012
   0.0022767  -0.0571560   0.0034994  -0.0150268   0.0026208  -0.0120883
  -0.0539949  -0.0059041  -0.0519733  -0.0022117  -0.0151247   0.0003177
  -0.0193767  -0.0006247  -0.0535611  -0.0403727  -0.0503357  -0.0358167
  -0.0590213   0.0009184  -0.0530138   0.0017732  -0.0125540   0.0297401
  -0.0057192   0.0287740  -0.0052254   0.0019903   0.0008991   0.0014956
   0.0284962   0.0077634   0.0291757  -0.0105407   0.0130229  -0.0042402
   0.0160943   0.0026155   0.0307088   0.0292276   0.0306536   0.0238469
   0.0226796  -0.0079782   0.0320047  -0.0087666  -0.0055363  -0.0029803
   0.0028493  -0.0022863   0.0040030   0.0002128   0.0026789  -0.0049960
   0.0081208   0.0036915   0.0052905   0.0083994   0.0056111  -0.0081153
   0.0063001  -0.0003805  -0.0000395   0.0044884   0.0044933   0.0047812
   0.0004326   0.0021775   0.0035120   0.0001940  -0.0023016   0.0000148
  -0.0017044   0.0069801   0.0301567  -0.0081029   0.0217459   0.0053272
   0.0005896  -0.1260569  -0.0017040  -0.1282722  -0.0875357  -0.1169009
  -0.0702090  -0.1128193  -0.0008488  -0.0439820  -0.0010554  -0.0396443
  -0.0110545  -0.1377966  -0.0095679  -0.1208186  -0.0294344   0.0028129
  -0.0353999   0.0029904
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2325.73 TCPU     2296.49
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2335.28 TCPU     2305.94
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2337.56 TCPU     2308.22
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330447   1455.9980047602
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2342.35 TCPU     2312.97
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  95 ETOT(AU) -4.791874363460E+04 DETOT -4.29E-04 tst  1.24E-03 PX  7.97E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2343.49 TCPU     2314.11
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2348.91 TCPU     2319.43
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2133423E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4007856E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7275 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.2000319E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1664760E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4521 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2348.92 TCPU     2319.44
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2349.07 TCPU     2319.58
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2350.00 TCPU     2320.51
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2350.00 TCPU     2320.51
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8679493   5.9208699   5.8688377   5.9270773   5.9936133   5.9712548
   6.0003317   5.9759221   5.9812288   5.9762801   5.9841761   5.9787323
   5.9980482   5.9874985   6.0023538   5.9837490   5.9963728   5.9743232
   5.9913914   5.9780729   5.9855578   6.0014898   5.9887014   5.9923926
   5.9752534   5.9972220   5.9687826   6.0014132   0.9105657   0.8655025
   0.9021871   0.8845865   0.8701266   0.8574113   0.8644741   0.8651590
   0.8996641   0.8979535   0.8948129   0.8892347   0.8730318   0.8641147
   0.8792423   0.8602344   0.8877871   0.9068082   0.8936577   0.8971505
   0.8817119   0.9017652   0.8735934   0.9147403   0.9089727   0.8601947
   0.8937026   0.8674448   0.8795102   0.8840801   0.8969023   0.8844504
   0.8442014   0.8597338   0.8505450   0.8701630   0.8817527   0.8917318
   0.8911193   0.8957996   0.8520128   0.8542432   0.8427399   0.8534661
   0.8792342   0.9052769   0.8569973   0.8942592   0.8571154   0.8402541
   0.8534776   0.8368879   0.8697060   0.8704992   0.8902696   0.8814521
   0.8945733   0.8881600   0.8793460   0.8883698   0.8965652   0.8706842
   0.9015093   0.8657237   0.8830691   0.8863668   0.8862057   0.8946378
   0.8367997   0.8554424   0.8363894   0.8564060  24.8901188  24.8171819
  24.8738208  24.8849367  24.9318574  24.9341982  24.8813445  24.9254355
  24.9395377  24.7121922  24.9313995  24.9373093  24.9189862  24.9493185
  24.8954084  24.8719703  24.9419904  24.7096721  24.8799576  24.7104553
  24.8872153  24.8796259  24.8685019  24.8803418   7.1840633   7.1293608
   7.1833915   7.1147701   7.1240641   7.1062945   7.1244312   7.0976423
   7.1827029   7.1603931   7.1799792   7.1682375   7.1495806   7.1048845
   7.1481136   7.1061712   7.1531881   7.1803438   7.1485484   7.1921221
   7.1196866   7.1923236   7.1252169   7.1845270   8.6668605   8.6698522
   8.6197787   8.6143837   8.6489151   8.6446985   8.6794622   8.6673653
   8.3895914   8.4285261   8.4041595   8.4007004   8.4197952   8.4569662
   8.4538087   8.4583610   8.4536799   8.4638283   8.4232642   8.4538350
   8.4621761   8.4342944   8.4480884   8.4437371   8.4247447   8.4645749
   8.4545090   8.4631729   8.3859209   8.4034361   8.4001818   8.3879915
   8.4059388   8.4481560   8.4188587   8.4169686   8.4467556   8.4705884
   8.4496423   8.4708907   8.4759824   8.4869613   8.4402421   8.4725127
   8.4753889   8.4420185   8.4548851   8.4426481   8.4433096   8.4917821
   8.4958020   8.4837191   8.4116929   8.4156010   8.4165330   8.4107255
   8.4661030   8.4993355   8.4788469   8.4777959   8.4875495   8.5211856
   8.4958976   8.5181090   8.5265504   8.5281177   8.4908711   8.5311149
   8.5182924   8.4877721   8.4886409   8.4859958   8.4995944   8.5387933
   8.5344859   8.5270619   8.4616755   8.4643574   8.4834426   8.4717692
   8.4374952   8.4767990   8.4575623   8.4457840   8.4725026   8.4987863
   8.4728925   8.5019270   8.5017753   8.5054148   8.4644897   8.4948042
   8.4980052   8.4728089   8.4956783   8.4719830   8.4650271   8.5085490
   8.5031776   8.5014529   8.4437977   8.4546926   8.4623361   8.4469965
   8.3469665   8.3528965   8.1143788   8.1824868   9.4486432   9.4532526
   9.4637185   9.4770906   9.4222721   9.4123458   9.3978378   9.4139227
   5.4438004   5.4722430   5.4615566   5.4610237   6.2488041   6.2451996
   6.2472869   6.2482161   6.2434202   6.2419746   6.2434768   6.2448241
   6.2348829   6.2432909   6.2407119   6.2374793   6.2391043   6.2455282
   6.2430047   6.2483294   6.2446384   6.2427963   6.2393881   6.2403189
   5.4520009   5.4508774   5.4660151   5.4687372   5.4536529   5.4701834
   5.4367117   5.4424931   5.4593586   5.4510593   5.4576298   5.4394579
   5.4542156   5.4681691   5.4586471   5.4617765   5.8946886   5.8590651
   5.8937590   5.8662750   5.8560087   5.8512512   5.8567457   5.8566185
   5.8907540   5.8846149   5.8889567   5.8781946   5.8712086   5.8529747
   5.8750592   5.8513907   5.8767706   5.8984721   5.8862085   5.8878725
   5.8601905   5.8938640   5.8589966   5.8964197   5.9315018   5.8929503
   5.9213005   5.8938302   5.9103147   5.9159701   5.9154172   5.9184116
   5.8827203   5.9036114   5.8868535   5.9121535   5.9085095   5.9259586
   5.9146891   5.9273153   5.8902556   5.8975878   5.8878503   5.8948408
   5.9063541   5.9299355   5.8911581   5.9192710   6.2594886   6.2514926
   6.2510085   6.2554895   6.2459077   6.2435007   6.2502065   6.2462727
   6.2481417   6.2496210   6.2504838   6.2497909   6.2420096   6.2515260
   6.2466480   6.2504980   6.2549669   6.2507339   6.2454689   6.2535550
   6.2584463   6.2524473   6.2599913   6.2576689   5.4555145   5.4623152
   5.4739645   5.4568091   5.4652619   5.4520735   5.4521776   5.4643409
   5.4578722   5.4329405   5.4764926   5.4490287   5.4597272   5.4603717
   5.4613558   5.4466821   5.4595367   5.4426519   5.4541624   5.4324726
   5.4624287   5.4611575   5.4740429   5.4525264   5.4742160   5.4559467
   5.4362041   5.4598042   6.2555136   6.2439501   6.2509900   6.2505444
   5.9219106   5.8758447   5.9206533   5.8706455   5.8885232   5.8780752
   5.9014572   5.8893069   5.9291652   5.9050280   5.9311987   5.9157141
   5.9155005   5.8779243   5.9194024   5.8806049   5.9142113   5.9254930
   5.9073697   5.9182859
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1253094  -0.0001270  -0.1614446   0.0018430  -0.0032635  -0.0599982
  -0.0043585  -0.0642775  -0.0556629  -0.0613959  -0.0177369  -0.0549748
  -0.0017063  -0.0168113  -0.0031988  -0.0118201  -0.0143857  -0.0725162
  -0.0088255  -0.0553506  -0.0174366   0.0011574  -0.0246274  -0.0007411
  -0.0477319  -0.0015979  -0.0961907  -0.0015058  -0.0004133   0.0003628
  -0.0004154   0.0004594   0.0019956   0.0010053   0.0012479   0.0012255
  -0.0000733   0.0015053   0.0003863   0.0020839  -0.0003085   0.0012974
  -0.0000005   0.0017844  -0.0000239   0.0004758  -0.0003392   0.0002403
   0.0011788  -0.0000361   0.0010593  -0.0005438  -0.0001848   0.0008588
  -0.0002993   0.0012096  -0.0002531  -0.0003829  -0.0005488  -0.0002756
   0.0014016  -0.0002787   0.0012700  -0.0005935   0.0009136  -0.0001088
   0.0003896  -0.0005895   0.0005220   0.0012833   0.0012076   0.0010171
   0.0012560  -0.0003791   0.0011612  -0.0002907   0.0003557   0.0067175
   0.0005122   0.0063570   0.0048277   0.0058863   0.0036132   0.0056156
   0.0001960   0.0024735   0.0005002   0.0023767   0.0003994   0.0069545
   0.0003853   0.0063540   0.0015918  -0.0001608   0.0016149  -0.0001912
   0.0064334   0.0003366   0.0078878   0.0000288   1.4036815   3.2817571
   1.2742455   1.3040496   0.7360101   1.7385233   1.3943506   1.7296598
   1.8263423   4.2086671   0.8280449   1.8144945   1.6107679   0.8316261
   1.5452397   1.3555906   0.8398143   4.2080444   3.7197443   4.2089914
   1.3706777   1.2857979  -1.3337544   1.3367933  -0.0202507  -0.2267186
  -0.0180762  -0.2256056  -0.1868530  -0.2664146  -0.2154245  -0.2752596
  -0.0136901  -0.0972065  -0.0120244  -0.1048503  -0.0969753  -0.2483686
  -0.1085165  -0.2599503  -0.1248787  -0.0007709  -0.1227090   0.0008611
  -0.2451250  -0.0028831  -0.2052108  -0.0033802   0.1748297  -0.2507316
  -0.3972278  -0.4334740  -0.2963752   0.2209856   0.2346025   0.1880922
  -0.0175572   0.0018229  -0.0064821  -0.0179277  -0.0214017  -0.0238621
  -0.0232970  -0.0101683  -0.0238835   0.0629949  -0.0276852  -0.0228350
  -0.0252319  -0.0177644  -0.0396896  -0.0250981  -0.0145975   0.0787618
   0.0098760   0.0675364  -0.0129113  -0.0255524   0.0165347  -0.0128099
  -0.0191168   0.0164472  -0.0224550  -0.0255728   0.0005657  -0.0226038
  -0.0283920  -0.0173595  -0.0216939   0.1055167  -0.0121741  -0.0383623
  -0.0257478  -0.0045165  -0.0182779  -0.0358537  -0.0218135   0.0862644
   0.0141333   0.0862239  -0.0152613  -0.0152193   0.0234040  -0.0117129
  -0.0423443  -0.0184441  -0.0348012  -0.0142213  -0.0257195  -0.0359515
  -0.0611963  -0.0380319  -0.0501039   0.1397550  -0.0000068  -0.0292405
  -0.0542193  -0.0138236  -0.0824555  -0.0764130  -0.0029395   0.1132413
  -0.0241477   0.1433733  -0.0588807  -0.0535311   0.0635717  -0.0259272
   0.0022769  -0.0068332  -0.0228730  -0.0492118  -0.0117095  -0.0319847
  -0.0570145  -0.0173004  -0.0203660   0.0851562  -0.0197017  -0.0365194
  -0.0353593  -0.0142361  -0.0181216  -0.0384918  -0.0070905   0.0867164
   0.0100036   0.0926866   0.0066733  -0.0011826   0.0223696  -0.0151306
   1.2947691   1.2364916   1.6573369   1.5551543   0.1955849  -0.2054714
  -0.1733342  -0.1293552  -0.3209279  -0.2387498  -0.3029596  -0.2676455
  -0.0065100   0.0055156  -0.0041073  -0.0054826   0.0032025   0.0218610
  -0.0084053   0.0147979   0.0089934   0.0182297   0.0139155   0.0204085
  -0.0007671   0.0106922  -0.0038453   0.0100447  -0.0072170   0.0293608
  -0.0085496   0.0210172   0.0027108  -0.0006988   0.0013984  -0.0012193
   0.0005521  -0.0089803   0.0026772   0.0062889  -0.0018226  -0.0048669
  -0.0035769  -0.0019478   0.0005864  -0.0082175  -0.0029962  -0.0031440
  -0.0029724   0.0003106   0.0002777  -0.0014281  -0.0005594  -0.0442539
   0.0001142  -0.0488834  -0.0293506  -0.0512043  -0.0421373  -0.0569322
  -0.0008253  -0.0220214  -0.0016749  -0.0215358  -0.0089119  -0.0588937
  -0.0086908  -0.0622725  -0.0198301  -0.0008431  -0.0169401   0.0018286
  -0.0613707   0.0007936  -0.0540557   0.0012530   0.0013951  -0.0494780
   0.0022849  -0.0571521   0.0034552  -0.0152526   0.0026105  -0.0123550
  -0.0539830  -0.0060517  -0.0519192  -0.0023262  -0.0148738   0.0002864
  -0.0189937  -0.0006384  -0.0536075  -0.0400593  -0.0503267  -0.0354954
  -0.0589683   0.0008803  -0.0530226   0.0017227  -0.0125498   0.0298082
  -0.0057317   0.0287721  -0.0051990   0.0021544   0.0009087   0.0016890
   0.0284810   0.0078155   0.0291413  -0.0104444   0.0127566  -0.0042312
   0.0158584   0.0026067   0.0307366   0.0290490   0.0306235   0.0236784
   0.0227055  -0.0079679   0.0319985  -0.0087426  -0.0055324  -0.0029771
   0.0028419  -0.0022940   0.0040149   0.0002152   0.0026995  -0.0049961
   0.0081275   0.0037119   0.0052997   0.0084263   0.0056018  -0.0081183
   0.0062785  -0.0003851  -0.0000599   0.0044884   0.0044882   0.0047846
   0.0004349   0.0021823   0.0035147   0.0001855  -0.0022973  -0.0000033
  -0.0017094   0.0069533   0.0301464  -0.0081386   0.0217901   0.0053106
   0.0005091  -0.1260440  -0.0018096  -0.1281641  -0.0867125  -0.1169121
  -0.0697038  -0.1128514  -0.0008799  -0.0431094  -0.0011302  -0.0388976
  -0.0113264  -0.1376016  -0.0098192  -0.1207100  -0.0299860   0.0027601
  -0.0360015   0.0029732
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2350.06 TCPU     2320.55
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2359.56 TCPU     2329.96
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2361.85 TCPU     2332.23
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330361   1455.9980047774
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2366.66 TCPU     2337.01
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  96 ETOT(AU) -4.791874405490E+04 DETOT -4.20E-04 tst  1.30E-03 PX  7.81E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2367.80 TCPU     2338.15
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2372.98 TCPU     2343.25
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2133984E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4005142E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7253 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.2001716E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1672980E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4506 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2372.99 TCPU     2343.25
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2373.14 TCPU     2343.40
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2374.07 TCPU     2344.32
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2374.07 TCPU     2344.32
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8679947   5.9208829   5.8688866   5.9270626   5.9935835   5.9712943
   6.0002670   5.9759613   5.9813608   5.9762768   5.9842461   5.9787081
   5.9979907   5.9876525   6.0022779   5.9839315   5.9962385   5.9743338
   5.9913074   5.9780664   5.9854496   6.0015142   5.9885378   5.9924092
   5.9752459   5.9972163   5.9688217   6.0013941   0.9104776   0.8655585
   0.9021561   0.8845534   0.8702228   0.8574271   0.8645761   0.8651375
   0.8996230   0.8980834   0.8947471   0.8894047   0.8729428   0.8641037
   0.8791185   0.8602283   0.8876757   0.9068064   0.8935231   0.8971840
   0.8817003   0.9018036   0.8736335   0.9147089   0.9089239   0.8601898
   0.8937427   0.8674867   0.8795681   0.8839355   0.8969078   0.8843135
   0.8441971   0.8596462   0.8505371   0.8700005   0.8819366   0.8916938
   0.8912768   0.8957124   0.8519918   0.8543382   0.8427711   0.8535849
   0.8791864   0.9051738   0.8570602   0.8942464   0.8570772   0.8402733
   0.8534618   0.8369140   0.8698509   0.8705286   0.8903285   0.8814165
   0.8945691   0.8883547   0.8793284   0.8885358   0.8964829   0.8707105
   0.9013896   0.8657218   0.8829262   0.8863675   0.8860506   0.8946291
   0.8367848   0.8554395   0.8364084   0.8563929  24.8900924  24.8171946
  24.8737810  24.8848390  24.9318599  24.9341363  24.8812965  24.9254712
  24.9395125  24.7121774  24.9314554  24.9373470  24.9189670  24.9491856
  24.8955332  24.8719654  24.9418830  24.7097449  24.8799236  24.7104506
  24.8871115  24.8796018  24.8685509  24.8802882   7.1839349   7.1293889
   7.1832607   7.1148617   7.1242821   7.1062717   7.1246822   7.0976678
   7.1825465   7.1607511   7.1798459   7.1685388   7.1492088   7.1048404
   7.1477367   7.1061340   7.1529563   7.1803600   7.1483528   7.1921262
   7.1197384   7.1922796   7.1252203   7.1845213   8.6668678   8.6693745
   8.6197816   8.6145149   8.6488514   8.6446959   8.6795861   8.6673686
   8.3895806   8.4285291   8.4041445   8.4007336   8.4198704   8.4569796
   8.4537582   8.4583377   8.4536852   8.4638467   8.4232314   8.4539165
   8.4621951   8.4343359   8.4481852   8.4437538   8.4247845   8.4646585
   8.4544450   8.4631677   8.3859865   8.4034210   8.4001748   8.3879982
   8.4059704   8.4481675   8.4188427   8.4169898   8.4467605   8.4705849
   8.4496580   8.4709043   8.4760116   8.4870065   8.4402377   8.4726178
   8.4753888   8.4420306   8.4548988   8.4426845   8.4433561   8.4917855
   8.4957557   8.4837077   8.4117590   8.4156012   8.4165146   8.4107076
   8.4660851   8.4992815   8.4788403   8.4778047   8.4875577   8.5211944
   8.4957461   8.5181226   8.5265406   8.5281477   8.4908959   8.5311195
   8.5183672   8.4878831   8.4888219   8.4859967   8.4996427   8.5388786
   8.5344377   8.5270698   8.4618221   8.4644027   8.4834092   8.4717931
   8.4375592   8.4768086   8.4575555   8.4458686   8.4725179   8.4988141
   8.4729545   8.5019923   8.5017912   8.5054285   8.4644743   8.4948867
   8.4979773   8.4728223   8.4957818   8.4720258   8.4650687   8.5085340
   8.5031577   8.5014471   8.4438169   8.4546962   8.4622866   8.4469657
   8.3464954   8.3526444   8.1145158   8.1822966   9.4486163   9.4535903
   9.4636758   9.4770458   9.4218978   9.4123854   9.3979285   9.4141235
   5.4438138   5.4722352   5.4615754   5.4609920   6.2488369   6.2452262
   6.2473120   6.2482267   6.2434344   6.2419789   6.2434877   6.2448270
   6.2349027   6.2432619   6.2407378   6.2374395   6.2391318   6.2455217
   6.2430034   6.2483235   6.2446650   6.2427329   6.2394060   6.2403219
   5.4520224   5.4508454   5.4659972   5.4687304   5.4537808   5.4701580
   5.4368304   5.4424461   5.4593480   5.4510828   5.4575836   5.4395420
   5.4542403   5.4681248   5.4586788   5.4617528   5.8945825   5.8591035
   5.8936869   5.8662868   5.8561344   5.8512426   5.8568677   5.8565509
   5.8906830   5.8847946   5.8888515   5.8784045   5.8711253   5.8529909
   5.8749480   5.8513910   5.8766440   5.8985137   5.8860737   5.8879302
   5.8602316   5.8938806   5.8590419   5.8964124   5.9314756   5.8929591
   5.9213373   5.8939054   5.9103990   5.9158560   5.9154586   5.9182959
   5.8827559   5.9035533   5.8868513   5.9120611   5.9086813   5.9258961
   5.9148328   5.9272215   5.8902296   5.8976798   5.8878354   5.8950063
   5.9063173   5.9298439   5.8912268   5.9192389   6.2594577   6.2514965
   6.2509990   6.2554469   6.2459302   6.2435293   6.2501832   6.2462622
   6.2481429   6.2496410   6.2504935   6.2497673   6.2420064   6.2515360
   6.2466090   6.2505061   6.2549734   6.2507176   6.2454961   6.2535436
   6.2584430   6.2524858   6.2600085   6.2576830   5.4554672   5.4623254
   5.4739405   5.4568425   5.4653167   5.4520735   5.4522122   5.4643047
   5.4578809   5.4330198   5.4764390   5.4491675   5.4597221   5.4603817
   5.4613294   5.4466795   5.4594781   5.4426882   5.4540468   5.4324957
   5.4624057   5.4611398   5.4740529   5.4525886   5.4742365   5.4558626
   5.4362002   5.4597116   6.2554544   6.2439493   6.2509791   6.2505306
   5.9217834   5.8758522   5.9205688   5.8707379   5.8888211   5.8781052
   5.9015675   5.8891895   5.9291131   5.9053660   5.9310960   5.9160045
   5.9153813   5.8780006   5.9192157   5.8805821   5.9139664   5.9255122
   5.9071297   5.9183187
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1254229  -0.0001181  -0.1614670   0.0018514  -0.0033038  -0.0600185
  -0.0044443  -0.0641386  -0.0551238  -0.0613154  -0.0176505  -0.0550583
  -0.0017729  -0.0164243  -0.0032647  -0.0115965  -0.0145971  -0.0723770
  -0.0089677  -0.0553607  -0.0176053   0.0011371  -0.0249295  -0.0007378
  -0.0478731  -0.0016209  -0.0960526  -0.0015332  -0.0004117   0.0003665
  -0.0004161   0.0004610   0.0020076   0.0010075   0.0012409   0.0012241
  -0.0000761   0.0014865   0.0003920   0.0020564  -0.0003045   0.0012953
   0.0000076   0.0017808   0.0000002   0.0004727  -0.0003293   0.0002412
   0.0011804  -0.0000312   0.0010626  -0.0005446  -0.0001861   0.0008651
  -0.0003002   0.0012104  -0.0002515  -0.0003730  -0.0005480  -0.0002629
   0.0014002  -0.0002777   0.0012653  -0.0005959   0.0009057  -0.0001122
   0.0003750  -0.0005933   0.0005252   0.0012728   0.0012073   0.0010065
   0.0012554  -0.0003806   0.0011627  -0.0002909   0.0003599   0.0067176
   0.0005169   0.0063527   0.0047854   0.0058877   0.0035870   0.0056164
   0.0001972   0.0024243   0.0005039   0.0023335   0.0004124   0.0069449
   0.0003977   0.0063478   0.0016226  -0.0001582   0.0016486  -0.0001903
   0.0064391   0.0003360   0.0078911   0.0000270   1.4035948   3.2822329
   1.2738389   1.3037667   0.7350525   1.7385053   1.3943407   1.7298535
   1.8262887   4.2087108   0.8273638   1.8148971   1.6108856   0.8316766
   1.5468904   1.3555880   0.8396704   4.2079701   3.7193682   4.2090031
   1.3704141   1.2858162  -1.3334545   1.3366675  -0.0207449  -0.2264975
  -0.0185293  -0.2254826  -0.1863518  -0.2664858  -0.2145461  -0.2751424
  -0.0141432  -0.0957459  -0.0125250  -0.1032331  -0.0984498  -0.2486344
  -0.1100828  -0.2600850  -0.1262827  -0.0007737  -0.1239849   0.0008370
  -0.2448551  -0.0029776  -0.2052227  -0.0034614   0.1750212  -0.2530525
  -0.3971529  -0.4330118  -0.2965361   0.2207326   0.2358347   0.1880287
  -0.0175475   0.0019265  -0.0064575  -0.0178996  -0.0212875  -0.0238623
  -0.0233081  -0.0101934  -0.0239049   0.0631568  -0.0277597  -0.0227466
  -0.0252092  -0.0177414  -0.0395697  -0.0250962  -0.0145813   0.0786349
   0.0097263   0.0675268  -0.0129436  -0.0255519   0.0165450  -0.0128341
  -0.0191259   0.0164771  -0.0224679  -0.0255453   0.0006148  -0.0225525
  -0.0283474  -0.0172862  -0.0216764   0.1053347  -0.0121684  -0.0381966
  -0.0257713  -0.0045168  -0.0183195  -0.0358352  -0.0218343   0.0862508
   0.0140859   0.0863494  -0.0152695  -0.0152389   0.0233867  -0.0116821
  -0.0424583  -0.0186255  -0.0348075  -0.0142130  -0.0257385  -0.0359458
  -0.0614707  -0.0381205  -0.0501355   0.1396722   0.0000559  -0.0292089
  -0.0540108  -0.0137428  -0.0821587  -0.0764534  -0.0028987   0.1130040
  -0.0243945   0.1433417  -0.0587220  -0.0534903   0.0634943  -0.0258912
   0.0023100  -0.0068249  -0.0228648  -0.0490235  -0.0117098  -0.0319682
  -0.0568829  -0.0172470  -0.0202978   0.0851661  -0.0197588  -0.0363808
  -0.0353828  -0.0143004  -0.0180003  -0.0384485  -0.0070453   0.0868180
   0.0098444   0.0926480   0.0066300  -0.0011767   0.0223222  -0.0151902
   1.2955389   1.2370917   1.6571487   1.5554445   0.1954930  -0.2047800
  -0.1734049  -0.1291073  -0.3214648  -0.2386301  -0.3028106  -0.2674780
  -0.0064881   0.0055417  -0.0041151  -0.0054716   0.0032125   0.0218507
  -0.0083952   0.0148229   0.0089162   0.0182521   0.0137531   0.0204004
  -0.0007735   0.0104892  -0.0038407   0.0098476  -0.0071624   0.0293435
  -0.0084596   0.0209953   0.0028702  -0.0006954   0.0015153  -0.0012162
   0.0005477  -0.0089672   0.0026859   0.0062668  -0.0017807  -0.0048754
  -0.0035773  -0.0019456   0.0005997  -0.0082027  -0.0029840  -0.0031398
  -0.0029892   0.0003157   0.0002959  -0.0014372  -0.0006227  -0.0442388
   0.0000571  -0.0488668  -0.0292470  -0.0512333  -0.0418769  -0.0569018
  -0.0008614  -0.0216250  -0.0017405  -0.0212016  -0.0090723  -0.0588750
  -0.0088715  -0.0622344  -0.0201114  -0.0008182  -0.0171429   0.0018181
  -0.0613447   0.0007898  -0.0541022   0.0012557   0.0014054  -0.0495537
   0.0022924  -0.0571473   0.0034118  -0.0154743   0.0026004  -0.0126176
  -0.0539705  -0.0062001  -0.0518655  -0.0024426  -0.0146269   0.0002546
  -0.0186179  -0.0006536  -0.0536530  -0.0397471  -0.0503178  -0.0351748
  -0.0589139   0.0008415  -0.0530296   0.0016712  -0.0125450   0.0298752
  -0.0057434   0.0287699  -0.0051731   0.0023178   0.0009182   0.0018815
   0.0284649   0.0078690   0.0291070  -0.0103467   0.0124926  -0.0042219
   0.0156253   0.0025987   0.0307639   0.0288706   0.0305940   0.0235092
   0.0227302  -0.0079572   0.0319915  -0.0087181  -0.0055286  -0.0029741
   0.0028345  -0.0023016   0.0040268   0.0002176   0.0027203  -0.0049963
   0.0081339   0.0037323   0.0053087   0.0084528   0.0055925  -0.0081213
   0.0062568  -0.0003895  -0.0000802   0.0044879   0.0044830   0.0047880
   0.0004367   0.0021867   0.0035174   0.0001770  -0.0022930  -0.0000216
  -0.0017143   0.0069262   0.0301356  -0.0081731   0.0218338   0.0052946
   0.0004268  -0.1260274  -0.0019171  -0.1280535  -0.0858933  -0.1169213
  -0.0692005  -0.1128842  -0.0009133  -0.0422540  -0.0012063  -0.0381659
  -0.0115996  -0.1374080  -0.0100725  -0.1206027  -0.0305281   0.0027084
  -0.0365916   0.0029564
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2374.14 TCPU     2344.38
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2383.64 TCPU     2353.79
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2385.93 TCPU     2356.06
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330278   1455.9980047943
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2390.71 TCPU     2360.81
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  97 ETOT(AU) -4.791874446669E+04 DETOT -4.12E-04 tst  1.36E-03 PX  7.66E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2391.85 TCPU     2361.94
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2396.95 TCPU     2366.96
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2134535E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.4002396E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7230 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.2003098E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1680924E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4490 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2396.95 TCPU     2366.96
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2397.10 TCPU     2367.11
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2398.03 TCPU     2368.03
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2398.03 TCPU     2368.03
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8680399   5.9208958   5.8689352   5.9270474   5.9935531   5.9713345
   6.0002017   5.9760009   5.9814918   5.9762737   5.9843159   5.9786840
   5.9979328   5.9878024   6.0022018   5.9841103   5.9961055   5.9743444
   5.9912237   5.9780601   5.9853455   6.0015379   5.9883805   5.9924250
   5.9752385   5.9972102   5.9688607   6.0013753   0.9103901   0.8656143
   0.9021244   0.8845218   0.8703183   0.8574431   0.8646776   0.8651160
   0.8995808   0.8982099   0.8946810   0.8895710   0.8728549   0.8640931
   0.8789960   0.8602224   0.8875690   0.9068046   0.8933943   0.8972167
   0.8816892   0.9018404   0.8736727   0.9146780   0.9088760   0.8601857
   0.8937811   0.8675273   0.8796251   0.8837967   0.8969132   0.8841825
   0.8441934   0.8595593   0.8505291   0.8698398   0.8821159   0.8916547
   0.8914304   0.8956249   0.8519709   0.8544324   0.8428021   0.8537033
   0.8791404   0.9050712   0.8571228   0.8942326   0.8570386   0.8402928
   0.8534453   0.8369403   0.8699950   0.8705578   0.8903879   0.8813815
   0.8945638   0.8885448   0.8793094   0.8886972   0.8964003   0.8707359
   0.9012708   0.8657201   0.8827884   0.8863685   0.8859011   0.8946209
   0.8367701   0.8554367   0.8364276   0.8563798  24.8900665  24.8172074
  24.8737415  24.8847421  24.9318636  24.9340756  24.8812493  24.9255060
  24.9394877  24.7121629  24.9315117  24.9373836  24.9189488  24.9490531
  24.8956569  24.8719606  24.9417755  24.7098170  24.8798904  24.7104461
  24.8870091  24.8795778  24.8685993  24.8802350   7.1838050   7.1294188
   7.1831288   7.1149540   7.1244994   7.1062487   7.1249318   7.0976930
   7.1823883   7.1611007   7.1797100   7.1688323   7.1488412   7.1047972
   7.1473642   7.1060974   7.1527369   7.1803758   7.1481684   7.1921303
   7.1197896   7.1922357   7.1252241   7.1845145   8.6668749   8.6688989
   8.6197845   8.6146429   8.6487883   8.6446928   8.6797062   8.6673715
   8.3895695   8.4285332   8.4041297   8.4007665   8.4199453   8.4569931
   8.4537082   8.4583152   8.4536902   8.4638643   8.4231983   8.4539958
   8.4622129   8.4343762   8.4482807   8.4437703   8.4248249   8.4647410
   8.4543843   8.4631626   8.3860507   8.4034066   8.4001683   8.3880047
   8.4060013   8.4481793   8.4188270   8.4170107   8.4467654   8.4705818
   8.4496734   8.4709178   8.4760396   8.4870508   8.4402334   8.4727208
   8.4753883   8.4420428   8.4549123   8.4427205   8.4434031   8.4917891
   8.4957107   8.4836961   8.4118238   8.4156015   8.4164968   8.4106898
   8.4660666   8.4992279   8.4788340   8.4778132   8.4875665   8.5212034
   8.4955967   8.5181366   8.5265316   8.5281781   8.4909205   8.5311244
   8.5184398   8.4879920   8.4890008   8.4859972   8.4996903   8.5389621
   8.5343910   8.5270774   8.4619666   8.4644479   8.4833765   8.4718164
   8.4376223   8.4768185   8.4575492   8.4459521   8.4725335   8.4988409
   8.4730153   8.5020561   8.5018063   8.5054417   8.4644589   8.4949676
   8.4979512   8.4728365   8.4958841   8.4720689   8.4651111   8.5085197
   8.5031377   8.5014417   8.4438350   8.4546997   8.4622378   8.4469348
   8.3460275   8.3523937   8.1146518   8.1821095   9.4485903   9.4539234
   9.4636346   9.4770020   9.4215254   9.4124248   9.3980175   9.4143226
   5.4438270   5.4722274   5.4615936   5.4609605   6.2488695   6.2452522
   6.2473367   6.2482370   6.2434479   6.2419829   6.2434981   6.2448297
   6.2349223   6.2432341   6.2407640   6.2374006   6.2391594   6.2455154
   6.2430022   6.2483179   6.2446900   6.2426701   6.2394226   6.2403247
   5.4520432   5.4508136   5.4659797   5.4687227   5.4539053   5.4701316
   5.4369463   5.4423992   5.4593380   5.4511066   5.4575385   5.4396257
   5.4542656   5.4680813   5.4587107   5.4617288   5.8944765   5.8591425
   5.8936146   5.8662998   5.8562594   5.8512347   5.8569894   5.8564845
   5.8906117   5.8849702   5.8887468   5.8786098   5.8710417   5.8530065
   5.8748371   5.8513914   5.8765234   5.8985542   5.8859452   5.8879865
   5.8602723   5.8938960   5.8590864   5.8964049   5.9314500   5.8929685
   5.9213724   5.8939790   5.9104814   5.9157465   5.9154991   5.9181849
   5.8827908   5.9034950   5.8868491   5.9119685   5.9088488   5.9258333
   5.9149724   5.9271285   5.8902042   5.8977713   5.8878213   5.8951708
   5.9062825   5.9297530   5.8912958   5.9192063   6.2594272   6.2515004
   6.2509899   6.2554052   6.2459525   6.2435570   6.2501602   6.2462511
   6.2481444   6.2496610   6.2505030   6.2497444   6.2420032   6.2515458
   6.2465713   6.2505144   6.2549795   6.2507011   6.2455225   6.2535319
   6.2584397   6.2525235   6.2600251   6.2576970   5.4554203   5.4623361
   5.4739163   5.4568764   5.4653714   5.4520740   5.4522470   5.4642694
   5.4578885   5.4330969   5.4763857   5.4493026   5.4597162   5.4603912
   5.4613030   5.4466772   5.4594223   5.4427248   5.4539356   5.4325184
   5.4623830   5.4611228   5.4740621   5.4526496   5.4742565   5.4557821
   5.4361966   5.4596232   6.2553963   6.2439487   6.2509686   6.2505173
   5.9216558   5.8758612   5.9204833   5.8708311   5.8891168   5.8781355
   5.9016788   5.8890746   5.9290599   5.9056961   5.9309919   5.9162868
   5.9152604   5.8780742   5.9190303   5.8805601   5.9137313   5.9255310
   5.9069002   5.9183509
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1255360  -0.0001102  -0.1614851   0.0018585  -0.0033447  -0.0600364
  -0.0045315  -0.0639999  -0.0545906  -0.0612347  -0.0175650  -0.0551417
  -0.0018396  -0.0160498  -0.0033320  -0.0113821  -0.0148070  -0.0722402
  -0.0091086  -0.0553710  -0.0177674   0.0011176  -0.0252196  -0.0007344
  -0.0480141  -0.0016436  -0.0959136  -0.0015601  -0.0004100   0.0003701
  -0.0004168   0.0004626   0.0020193   0.0010097   0.0012339   0.0012228
  -0.0000789   0.0014676   0.0003978   0.0020292  -0.0003005   0.0012931
   0.0000156   0.0017772   0.0000238   0.0004697  -0.0003193   0.0002422
   0.0011820  -0.0000263   0.0010659  -0.0005453  -0.0001873   0.0008713
  -0.0003011   0.0012110  -0.0002500  -0.0003630  -0.0005473  -0.0002502
   0.0013988  -0.0002767   0.0012607  -0.0005982   0.0008976  -0.0001155
   0.0003606  -0.0005970   0.0005284   0.0012623   0.0012070   0.0009958
   0.0012549  -0.0003821   0.0011641  -0.0002911   0.0003642   0.0067176
   0.0005217   0.0063484   0.0047432   0.0058890   0.0035609   0.0056172
   0.0001985   0.0023759   0.0005078   0.0022910   0.0004254   0.0069352
   0.0004102   0.0063417   0.0016529  -0.0001557   0.0016819  -0.0001895
   0.0064447   0.0003355   0.0078941   0.0000254   1.4035081   3.2827096
   1.2734405   1.3034689   0.7340963   1.7384884   1.3943248   1.7300450
   1.8262351   4.2087532   0.8266864   1.8152965   1.6110050   0.8317204
   1.5485355   1.3555885   0.8395250   4.2078965   3.7190017   4.2090144
   1.3701425   1.2858343  -1.3331602   1.3365406  -0.0212449  -0.2262745
  -0.0189873  -0.2253564  -0.1858484  -0.2665575  -0.2136702  -0.2750266
  -0.0146070  -0.0943215  -0.0130346  -0.1016541  -0.0999091  -0.2488963
  -0.1116326  -0.2602180  -0.1276269  -0.0007759  -0.1252049   0.0008138
  -0.2445871  -0.0030736  -0.2052353  -0.0035442   0.1752128  -0.2553586
  -0.3970788  -0.4325565  -0.2966963   0.2204863   0.2370369   0.1879627
  -0.0175374   0.0020327  -0.0064333  -0.0178718  -0.0211736  -0.0238620
  -0.0233199  -0.0102185  -0.0239259   0.0633157  -0.0278339  -0.0226602
  -0.0251869  -0.0177186  -0.0394505  -0.0250948  -0.0145651   0.0785101
   0.0095821   0.0675173  -0.0129756  -0.0255513   0.0165557  -0.0128579
  -0.0191347   0.0165083  -0.0224812  -0.0255180   0.0006633  -0.0225022
  -0.0283035  -0.0172140  -0.0216594   0.1051552  -0.0121632  -0.0380318
  -0.0257949  -0.0045168  -0.0183600  -0.0358162  -0.0218545   0.0862379
   0.0140398   0.0864747  -0.0152779  -0.0152584   0.0233699  -0.0116511
  -0.0425722  -0.0188055  -0.0348137  -0.0142036  -0.0257570  -0.0359392
  -0.0617433  -0.0382076  -0.0501660   0.1395898   0.0001182  -0.0291772
  -0.0538062  -0.0136619  -0.0818638  -0.0764940  -0.0028582   0.1127698
  -0.0246338   0.1433106  -0.0585643  -0.0534498   0.0634179  -0.0258554
   0.0023432  -0.0068152  -0.0228571  -0.0488363  -0.0117098  -0.0319519
  -0.0567496  -0.0171940  -0.0202309   0.0851763  -0.0198152  -0.0362442
  -0.0354048  -0.0143642  -0.0178821  -0.0384053  -0.0070002   0.0869178
   0.0096876   0.0926088   0.0065874  -0.0011708   0.0222752  -0.0152498
   1.2963104   1.2376902   1.6569613   1.5557317   0.1954039  -0.2040862
  -0.1734739  -0.1288650  -0.3220018  -0.2385092  -0.3026621  -0.2673039
  -0.0064662   0.0055673  -0.0041229  -0.0054607   0.0032230   0.0218405
  -0.0083848   0.0148468   0.0088379   0.0182743   0.0135905   0.0203924
  -0.0007789   0.0102878  -0.0038356   0.0096524  -0.0071076   0.0293257
  -0.0083691   0.0209732   0.0030283  -0.0006914   0.0016326  -0.0012132
   0.0005435  -0.0089545   0.0026945   0.0062441  -0.0017389  -0.0048839
  -0.0035778  -0.0019434   0.0006130  -0.0081880  -0.0029719  -0.0031356
  -0.0030055   0.0003207   0.0003141  -0.0014464  -0.0006870  -0.0442230
  -0.0000006  -0.0488488  -0.0291423  -0.0512622  -0.0416169  -0.0568714
  -0.0008992  -0.0212359  -0.0018071  -0.0208725  -0.0092319  -0.0588558
  -0.0090524  -0.0621962  -0.0203852  -0.0007938  -0.0173404   0.0018077
  -0.0613184   0.0007852  -0.0541479   0.0012578   0.0014151  -0.0496285
   0.0022990  -0.0571417   0.0033691  -0.0156919   0.0025905  -0.0128760
  -0.0539575  -0.0063492  -0.0518121  -0.0025609  -0.0143839   0.0002223
  -0.0182492  -0.0006702  -0.0536975  -0.0394362  -0.0503091  -0.0348551
  -0.0588581   0.0008020  -0.0530347   0.0016188  -0.0125394   0.0299411
  -0.0057544   0.0287675  -0.0051476   0.0024802   0.0009276   0.0020730
   0.0284481   0.0079239   0.0290730  -0.0102477   0.0122312  -0.0042122
   0.0153951   0.0025917   0.0307907   0.0286924   0.0305650   0.0233394
   0.0227536  -0.0079460   0.0319838  -0.0086930  -0.0055250  -0.0029715
   0.0028272  -0.0023091   0.0040387   0.0002199   0.0027412  -0.0049965
   0.0081401   0.0037528   0.0053173   0.0084790   0.0055831  -0.0081243
   0.0062349  -0.0003937  -0.0001002   0.0044869   0.0044778   0.0047914
   0.0004381   0.0021909   0.0035201   0.0001686  -0.0022887  -0.0000400
  -0.0017193   0.0068988   0.0301244  -0.0082062   0.0218768   0.0052794
   0.0003428  -0.1260072  -0.0020265  -0.1279404  -0.0850785  -0.1169287
  -0.0686993  -0.1129177  -0.0009491  -0.0414157  -0.0012839  -0.0374491
  -0.0118740  -0.1372157  -0.0103276  -0.1204966  -0.0310605   0.0026579
  -0.0371699   0.0029400
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2398.10 TCPU     2368.09
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2407.65 TCPU     2377.53
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2409.93 TCPU     2379.81
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330198   1455.9980048109
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2414.71 TCPU     2384.55
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  98 ETOT(AU) -4.791874487029E+04 DETOT -4.04E-04 tst  1.43E-03 PX  7.51E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2415.86 TCPU     2385.69
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2421.02 TCPU     2390.78
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2135076E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.3999618E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7208 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.2004465E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1688598E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4473 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2421.02 TCPU     2390.78
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2421.17 TCPU     2390.92
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2422.11 TCPU     2391.85
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2422.11 TCPU     2391.85
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8680849   5.9209084   5.8689836   5.9270316   5.9935223   5.9713751
   6.0001359   5.9760409   5.9816217   5.9762709   5.9843853   5.9786600
   5.9978745   5.9879483   6.0021256   5.9842855   5.9959737   5.9743548
   5.9911403   5.9780540   5.9852457   6.0015608   5.9882295   5.9924399
   5.9752311   5.9972037   5.9688996   6.0013566   0.9103029   0.8656701
   0.9020920   0.8844916   0.8704131   0.8574591   0.8647786   0.8650944
   0.8995376   0.8983331   0.8946148   0.8897337   0.8727681   0.8640827
   0.8788746   0.8602167   0.8874669   0.9068028   0.8932712   0.8972487
   0.8816785   0.9018756   0.8737111   0.9146476   0.9088290   0.8601823
   0.8938179   0.8675666   0.8796810   0.8836636   0.8969186   0.8840572
   0.8441900   0.8594731   0.8505212   0.8696809   0.8822907   0.8916145
   0.8915802   0.8955372   0.8519502   0.8545258   0.8428327   0.8538213
   0.8790962   0.9049693   0.8571852   0.8942177   0.8569995   0.8403125
   0.8534280   0.8369667   0.8701384   0.8705867   0.8904478   0.8813472
   0.8945574   0.8887303   0.8792892   0.8888541   0.8963176   0.8707602
   0.9011530   0.8657186   0.8826556   0.8863698   0.8857571   0.8946130
   0.8367557   0.8554340   0.8364468   0.8563668  24.8900411  24.8172203
  24.8737024  24.8846460  24.9318685  24.9340161  24.8812026  24.9255401
  24.9394632  24.7121486  24.9315685  24.9374192  24.9189315  24.9489208
  24.8957796  24.8719556  24.9416680  24.7098883  24.8798579  24.7104420
  24.8869081  24.8795537  24.8686470  24.8801824   7.1836738   7.1294504
   7.1829959   7.1150471   7.1247159   7.1062257   7.1251799   7.0977181
   7.1822283   7.1614421   7.1795717   7.1691182   7.1484777   7.1047549
   7.1469961   7.1060612   7.1525292   7.1803911   7.1479948   7.1921343
   7.1198402   7.1921921   7.1252284   7.1845065   8.6668818   8.6684254
   8.6197874   8.6147679   8.6487257   8.6446890   8.6798226   8.6673741
   8.3895581   8.4285383   8.4041151   8.4007989   8.4200200   8.4570067
   8.4536586   8.4582934   8.4536950   8.4638812   8.4231648   8.4540730
   8.4622294   8.4344154   8.4483749   8.4437864   8.4248658   8.4648225
   8.4543269   8.4631578   8.3861136   8.4033931   8.4001621   8.3880107
   8.4060316   8.4481914   8.4188117   8.4170314   8.4467704   8.4705792
   8.4496883   8.4709314   8.4760664   8.4870944   8.4402293   8.4728217
   8.4753874   8.4420553   8.4549255   8.4427564   8.4434506   8.4917928
   8.4956669   8.4836845   8.4118874   8.4156019   8.4164796   8.4106722
   8.4660476   8.4991747   8.4788279   8.4778214   8.4875760   8.5212128
   8.4954493   8.5181510   8.5265232   8.5282088   8.4909450   8.5311297
   8.5185102   8.4880990   8.4891778   8.4859972   8.4997374   8.5390439
   8.5343457   8.5270849   8.4621090   8.4644929   8.4833444   8.4718391
   8.4376844   8.4768287   8.4575432   8.4460346   8.4725493   8.4988670
   8.4730750   8.5021186   8.5018207   8.5054544   8.4644437   8.4950466
   8.4979266   8.4728513   8.4959851   8.4721121   8.4651542   8.5085061
   8.5031177   8.5014368   8.4438521   8.4547034   8.4621896   8.4469036
   8.3455627   8.3521442   8.1147867   8.1819255   9.4485652   9.4542521
   9.4635950   9.4769593   9.4211548   9.4124639   9.3981049   9.4145199
   5.4438400   5.4722196   5.4616114   5.4609292   6.2489019   6.2452779
   6.2473609   6.2482469   6.2434607   6.2419867   6.2435080   6.2448321
   6.2349417   6.2432072   6.2407907   6.2373625   6.2391872   6.2455095
   6.2430009   6.2483126   6.2447133   6.2426078   6.2394377   6.2403275
   5.4520636   5.4507820   5.4659627   5.4687140   5.4540264   5.4701042
   5.4370593   5.4423523   5.4593283   5.4511307   5.4574944   5.4397090
   5.4542914   5.4680383   5.4587429   5.4617047   5.8943708   5.8591821
   5.8935421   5.8663141   5.8563837   5.8512276   5.8571108   5.8564193
   5.8905403   5.8851417   5.8886425   5.8788105   5.8709578   5.8530215
   5.8747265   5.8513918   5.8764087   5.8985938   5.8858229   5.8880412
   5.8603125   5.8939102   5.8591301   5.8963972   5.9314250   5.8929786
   5.9214058   5.8940508   5.9105618   5.9156414   5.9155388   5.9180784
   5.8828252   5.9034367   5.8868469   5.9118757   5.9090123   5.9257702
   5.9151081   5.9270361   5.8901792   5.8978622   5.8878080   5.8953344
   5.9062498   5.9296627   5.8913652   5.9191731   6.2593972   6.2515042
   6.2509814   6.2553643   6.2459745   6.2435839   6.2501375   6.2462395
   6.2481464   6.2496811   6.2505125   6.2497221   6.2420000   6.2515554
   6.2465347   6.2505231   6.2549852   6.2506845   6.2455483   6.2535201
   6.2584364   6.2525604   6.2600410   6.2577109   5.4553738   5.4623473
   5.4738920   5.4569106   5.4654258   5.4520750   5.4522821   5.4642350
   5.4578949   5.4331716   5.4763326   5.4494341   5.4597096   5.4603999
   5.4612767   5.4466752   5.4593694   5.4427614   5.4538287   5.4325408
   5.4623606   5.4611066   5.4740706   5.4527091   5.4742763   5.4557050
   5.4361934   5.4595388   6.2553390   6.2439482   6.2509585   6.2505043
   5.9215276   5.8758720   5.9203969   5.8709251   5.8894103   5.8781661
   5.9017908   5.8889622   5.9290056   5.9060185   5.9308863   5.9165613
   5.9151379   5.8781451   5.9188463   5.8805389   5.9135058   5.9255493
   5.9066809   5.9183828
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1256486  -0.0001033  -0.1614992   0.0018645  -0.0033860  -0.0600518
  -0.0046202  -0.0638613  -0.0540632  -0.0611541  -0.0174804  -0.0552249
  -0.0019064  -0.0156874  -0.0034007  -0.0111765  -0.0150155  -0.0721060
  -0.0092484  -0.0553814  -0.0179231   0.0010989  -0.0254981  -0.0007308
  -0.0481548  -0.0016660  -0.0957739  -0.0015864  -0.0004084   0.0003738
  -0.0004175   0.0004641   0.0020307   0.0010118   0.0012269   0.0012215
  -0.0000815   0.0014489   0.0004036   0.0020021  -0.0002965   0.0012909
   0.0000235   0.0017736   0.0000468   0.0004667  -0.0003093   0.0002431
   0.0011835  -0.0000214   0.0010691  -0.0005460  -0.0001886   0.0008774
  -0.0003019   0.0012117  -0.0002485  -0.0003530  -0.0005465  -0.0002374
   0.0013974  -0.0002755   0.0012561  -0.0006002   0.0008894  -0.0001189
   0.0003462  -0.0006007   0.0005315   0.0012519   0.0012067   0.0009852
   0.0012543  -0.0003837   0.0011655  -0.0002912   0.0003685   0.0067175
   0.0005266   0.0063439   0.0047011   0.0058901   0.0035348   0.0056181
   0.0002000   0.0023283   0.0005117   0.0022493   0.0004385   0.0069257
   0.0004229   0.0063356   0.0016828  -0.0001532   0.0017146  -0.0001886
   0.0064503   0.0003351   0.0078968   0.0000238   1.4034215   3.2831869
   1.2730502   1.3031569   0.7331413   1.7384723   1.3943031   1.7302339
   1.8261813   4.2087943   0.8260125   1.8156926   1.6111260   0.8317578
   1.5501741   1.3555921   0.8393780   4.2078235   3.7186446   4.2090254
   1.3698636   1.2858524  -1.3328714   1.3364127  -0.0217505  -0.2260495
  -0.0194500  -0.2252268  -0.1853431  -0.2666296  -0.2127969  -0.2749122
  -0.0150814  -0.0929322  -0.0135531  -0.1001121  -0.1013530  -0.2491543
  -0.1131659  -0.2603494  -0.1289126  -0.0007776  -0.1263705   0.0007913
  -0.2443211  -0.0031710  -0.2052486  -0.0036288   0.1754043  -0.2576497
  -0.3970055  -0.4321079  -0.2968556   0.2202467   0.2382098   0.1878941
  -0.0175270   0.0021414  -0.0064096  -0.0178444  -0.0210599  -0.0238615
  -0.0233323  -0.0102436  -0.0239466   0.0634715  -0.0279080  -0.0225757
  -0.0251651  -0.0176958  -0.0393320  -0.0250938  -0.0145488   0.0783876
   0.0094434   0.0675078  -0.0130075  -0.0255507   0.0165668  -0.0128816
  -0.0191434   0.0165406  -0.0224949  -0.0254911   0.0007113  -0.0224530
  -0.0282602  -0.0171431  -0.0216429   0.1049781  -0.0121585  -0.0378682
  -0.0258187  -0.0045165  -0.0183995  -0.0357968  -0.0218743   0.0862254
   0.0139950   0.0865997  -0.0152863  -0.0152777   0.0233538  -0.0116199
  -0.0426860  -0.0189842  -0.0348199  -0.0141931  -0.0257747  -0.0359317
  -0.0620141  -0.0382931  -0.0501955   0.1395078   0.0001799  -0.0291455
  -0.0536058  -0.0135809  -0.0815708  -0.0765349  -0.0028180   0.1125389
  -0.0248658   0.1432799  -0.0584077  -0.0534095   0.0633427  -0.0258199
   0.0023768  -0.0068042  -0.0228498  -0.0486505  -0.0117094  -0.0319359
  -0.0566149  -0.0171416  -0.0201652   0.0851869  -0.0198706  -0.0361095
  -0.0354253  -0.0144273  -0.0177667  -0.0383620  -0.0069552   0.0870157
   0.0095333   0.0925692   0.0065456  -0.0011649   0.0222286  -0.0153093
   1.2970835   1.2382875   1.6567747   1.5560157   0.1953175  -0.2033904
  -0.1735414  -0.1286280  -0.3225386  -0.2383873  -0.3025141  -0.2671236
  -0.0064443   0.0055923  -0.0041307  -0.0054498   0.0032340   0.0218303
  -0.0083743   0.0148695   0.0087583   0.0182960   0.0134279   0.0203845
  -0.0007834   0.0100881  -0.0038301   0.0094594  -0.0070525   0.0293076
  -0.0082781   0.0209507   0.0031850  -0.0006868   0.0017500  -0.0012102
   0.0005396  -0.0089420   0.0027030   0.0062210  -0.0016975  -0.0048924
  -0.0035783  -0.0019412   0.0006262  -0.0081733  -0.0029600  -0.0031313
  -0.0030214   0.0003257   0.0003322  -0.0014555  -0.0007523  -0.0442067
  -0.0000589  -0.0488293  -0.0290366  -0.0512911  -0.0413574  -0.0568410
  -0.0009389  -0.0208543  -0.0018747  -0.0205485  -0.0093908  -0.0588362
  -0.0092334  -0.0621579  -0.0206516  -0.0007700  -0.0175328   0.0017975
  -0.0612919   0.0007799  -0.0541926   0.0012591   0.0014244  -0.0497023
   0.0023048  -0.0571352   0.0033272  -0.0159053   0.0025809  -0.0131302
  -0.0539439  -0.0064990  -0.0517591  -0.0026810  -0.0141447   0.0001896
  -0.0178875  -0.0006883  -0.0537410  -0.0391266  -0.0503005  -0.0345364
  -0.0588009   0.0007619  -0.0530381   0.0015653  -0.0125332   0.0300059
  -0.0057648   0.0287649  -0.0051224   0.0026416   0.0009369   0.0022631
   0.0284305   0.0079801   0.0290392  -0.0101476   0.0119724  -0.0042021
   0.0151680   0.0025856   0.0308170   0.0285146   0.0305366   0.0231692
   0.0227759  -0.0079344   0.0319753  -0.0086673  -0.0055214  -0.0029691
   0.0028201  -0.0023165   0.0040507   0.0002222   0.0027623  -0.0049968
   0.0081459   0.0037732   0.0053256   0.0085047   0.0055738  -0.0081272
   0.0062129  -0.0003978  -0.0001200   0.0044853   0.0044726   0.0047948
   0.0004390   0.0021947   0.0035228   0.0001602  -0.0022843  -0.0000585
  -0.0017242   0.0068712   0.0301126  -0.0082381   0.0219192   0.0052648
   0.0002570  -0.1259834  -0.0021378  -0.1278247  -0.0842683  -0.1169342
  -0.0682002  -0.1129517  -0.0009872  -0.0405943  -0.0013629  -0.0367469
  -0.0121495  -0.1370249  -0.0105844  -0.1203916  -0.0315831   0.0026085
  -0.0377362   0.0029240
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2422.18 TCPU     2391.91
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2431.66 TCPU     2401.30
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2433.95 TCPU     2403.58
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330120   1455.9980048273
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2438.72 TCPU     2408.32
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42739.00
 CYC  99 ETOT(AU) -4.791874526599E+04 DETOT -3.96E-04 tst  1.49E-03 PX  7.44E-04
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE     2439.87 TCPU     2409.46
 MMMMM MPP_TRAF    USED MEM(MB)    115.01 MAX MEM    167.04 TOT MEM     29418.37
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG    TELAPSE     2444.98 TCPU     2414.49
 MMMMM MPP_DIAG    USED MEM(MB)    114.78 MAX MEM    328.80 TOT MEM     29359.23

    ALPHA      ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1496; K    1; EIG -1.2135609E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1497; K    1; EIG -2.3996810E-01 AU
 DIRECT ENERGY BAND GAP:  -0.7186 eV

    BETA       ELECTRONS
 INSULATING STATE - LEVEL SHIFTER    1.00 au
 TOP OF VALENCE BANDS -    BAND   1456; K    1; EIG -1.2005817E+00 AU
 BOTTOM OF VIRTUAL BANDS - BAND   1457; K    1; EIG -2.1696009E-01 AU
 DIRECT ENERGY BAND GAP:  -0.4457 eV
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI       TELAPSE     2444.98 TCPU     2414.49
 MMMMM FERMI       USED MEM(MB)    114.78 MAX MEM    114.78 TOT MEM     29359.23
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG    TELAPSE     2445.13 TCPU     2414.64
 MMMMM MPP_PDIG    USED MEM(MB)    115.46 MAX MEM    147.28 TOT MEM     29514.73
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT    TELAPSE     2446.07 TCPU     2415.56
 MMMMM MPP_PROT    USED MEM(MB)    151.16 MAX MEM    151.84 TOT MEM     38673.79
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA    TELAPSE     2446.07 TCPU     2415.56
 MMMMM MPP_KSPA    USED MEM(MB)    151.16 MAX MEM    151.16 TOT MEM     38673.79
 CHARGE NORMALIZATION FACTOR   1.00000000
 TOTAL ATOMIC CHARGES:
   5.8681297   5.9209207   5.8690318   5.9270154   5.9934909   5.9714164
   6.0000697   5.9760813   5.9817506   5.9762682   5.9844544   5.9786362
   5.9978157   5.9880903   6.0020492   5.9844573   5.9958432   5.9743651
   5.9910572   5.9780480   5.9851500   6.0015830   5.9880845   5.9924540
   5.9752239   5.9971968   5.9689384   6.0013380   0.9102161   0.8657259
   0.9020589   0.8844629   0.8705071   0.8574753   0.8648791   0.8650729
   0.8994934   0.8984531   0.8945485   0.8898928   0.8726822   0.8640725
   0.8787544   0.8602110   0.8873693   0.9068011   0.8931536   0.8972801
   0.8816682   0.9019092   0.8737487   0.9146177   0.9087828   0.8601797
   0.8938531   0.8676047   0.8797359   0.8835359   0.8969240   0.8839374
   0.8441871   0.8593875   0.8505132   0.8695238   0.8824612   0.8915732
   0.8917263   0.8954494   0.8519296   0.8546184   0.8428630   0.8539388
   0.8790536   0.9048679   0.8572474   0.8942018   0.8569600   0.8403325
   0.8534099   0.8369933   0.8702810   0.8706154   0.8905080   0.8813134
   0.8945499   0.8889114   0.8792678   0.8890067   0.8962346   0.8707837
   0.9010361   0.8657173   0.8825276   0.8863713   0.8856186   0.8946055
   0.8367415   0.8554313   0.8364661   0.8563539  24.8900161  24.8172334
  24.8736635  24.8845508  24.9318746  24.9339576  24.8811566  24.9255733
  24.9394392  24.7121347  24.9316256  24.9374537  24.9189150  24.9487890
  24.8959013  24.8719507  24.9415605  24.7099589  24.8798262  24.7104382
  24.8868085  24.8795296  24.8686940  24.8801302   7.1835412   7.1294839
   7.1828621   7.1151410   7.1249315   7.1062026   7.1254264   7.0977430
   7.1820665   7.1617757   7.1794311   7.1693969   7.1481182   7.1047134
   7.1466324   7.1060256   7.1523329   7.1804060   7.1478316   7.1921382
   7.1198901   7.1921486   7.1252331   7.1844974   8.6668886   8.6679540
   8.6197904   8.6148900   8.6486636   8.6446846   8.6799355   8.6673763
   8.3895465   8.4285444   8.4041006   8.4008310   8.4200944   8.4570203
   8.4536095   8.4582724   8.4536995   8.4638974   8.4231312   8.4541481
   8.4622448   8.4344535   8.4484679   8.4438022   8.4249072   8.4649030
   8.4542727   8.4631531   8.3861753   8.4033803   8.4001562   8.3880164
   8.4060611   8.4482038   8.4187968   8.4170519   8.4467755   8.4705770
   8.4497029   8.4709450   8.4760920   8.4871371   8.4402254   8.4729204
   8.4753863   8.4420679   8.4549386   8.4427920   8.4434985   8.4917967
   8.4956243   8.4836728   8.4119499   8.4156024   8.4164629   8.4106547
   8.4660281   8.4991218   8.4788222   8.4778293   8.4875862   8.5212225
   8.4953039   8.5181658   8.5265157   8.5282398   8.4909694   8.5311354
   8.5185784   8.4882040   8.4893528   8.4859968   8.4997840   8.5391240
   8.5343019   8.5270922   8.4622495   8.4645377   8.4833129   8.4718612
   8.4377455   8.4768392   8.4575376   8.4461159   8.4725653   8.4988922
   8.4731336   8.5021798   8.5018344   8.5054666   8.4644285   8.4951240
   8.4979036   8.4728669   8.4960849   8.4721554   8.4651980   8.5084931
   8.5030977   8.5014325   8.4438681   8.4547071   8.4621421   8.4468723
   8.3451010   8.3518959   8.1149205   8.1817446   9.4485410   9.4545763
   9.4635570   9.4769175   9.4207861   9.4125028   9.3981907   9.4147155
   5.4438528   5.4722118   5.4616287   5.4608982   6.2489340   6.2453030
   6.2473848   6.2482564   6.2434729   6.2419902   6.2435175   6.2448343
   6.2349610   6.2431813   6.2408177   6.2373252   6.2392151   6.2455038
   6.2429995   6.2483077   6.2447351   6.2425460   6.2394516   6.2403302
   5.4520833   5.4507507   5.4659461   5.4687045   5.4541443   5.4700759
   5.4371696   5.4423056   5.4593191   5.4511550   5.4574514   5.4397919
   5.4543178   5.4679959   5.4587754   5.4616802   5.8942652   5.8592223
   5.8934694   5.8663297   5.8565071   5.8512211   5.8572319   5.8563553
   5.8904686   5.8853095   5.8885386   5.8790069   5.8708737   5.8530359
   5.8746160   5.8513924   5.8762996   5.8986323   5.8857066   5.8880945
   5.8603523   5.8939232   5.8591730   5.8963891   5.9314006   5.8929892
   5.9214375   5.8941210   5.9106404   5.9155407   5.9155776   5.9179763
   5.8828590   5.9033784   5.8868445   5.9117828   5.9091718   5.9257069
   5.9152402   5.9269445   5.8901546   5.8979524   5.8877954   5.8954969
   5.9062190   5.9295729   5.8914349   5.9191394   6.2593677   6.2515080
   6.2509733   6.2553243   6.2459962   6.2436100   6.2501151   6.2462274
   6.2481487   6.2497012   6.2505218   6.2497005   6.2419969   6.2515647
   6.2464994   6.2505320   6.2549905   6.2506679   6.2455735   6.2535080
   6.2584332   6.2525965   6.2600564   6.2577247   5.4553277   5.4623590
   5.4738675   5.4569453   5.4654801   5.4520764   5.4523174   5.4642015
   5.4579003   5.4332443   5.4762798   5.4495620   5.4597024   5.4604081
   5.4612505   5.4466734   5.4593193   5.4427982   5.4537259   5.4325628
   5.4623384   5.4610911   5.4740782   5.4527673   5.4742958   5.4556313
   5.4361905   5.4594584   6.2552828   6.2439479   6.2509487   6.2504917
   5.9213989   5.8758845   5.9203094   5.8710198   5.8897016   5.8781971
   5.9019035   5.8888522   5.9289501   5.9063334   5.9307794   5.9168282
   5.9150139   5.8782133   5.9186636   5.8805184   5.9132897   5.9255672
   5.9064716   5.9184142
 SUMMED SPIN DENSITY          40.00000000
 TOTAL ATOMIC SPINS  :
  -0.1257606  -0.0000973  -0.1615093   0.0018693  -0.0034278  -0.0600647
  -0.0047103  -0.0637228  -0.0535417  -0.0610735  -0.0173966  -0.0553078
  -0.0019733  -0.0153367  -0.0034707  -0.0109792  -0.0152226  -0.0719742
  -0.0093870  -0.0553918  -0.0180724   0.0010810  -0.0257652  -0.0007271
  -0.0482949  -0.0016882  -0.0956335  -0.0016124  -0.0004068   0.0003774
  -0.0004182   0.0004657   0.0020418   0.0010140   0.0012198   0.0012201
  -0.0000840   0.0014302   0.0004096   0.0019753  -0.0002924   0.0012887
   0.0000313   0.0017700   0.0000694   0.0004636  -0.0002994   0.0002441
   0.0011850  -0.0000164   0.0010723  -0.0005467  -0.0001899   0.0008835
  -0.0003027   0.0012122  -0.0002470  -0.0003429  -0.0005458  -0.0002247
   0.0013960  -0.0002743   0.0012515  -0.0006020   0.0008811  -0.0001222
   0.0003319  -0.0006043   0.0005346   0.0012415   0.0012064   0.0009746
   0.0012538  -0.0003852   0.0011669  -0.0002913   0.0003729   0.0067171
   0.0005316   0.0063393   0.0046591   0.0058912   0.0035088   0.0056190
   0.0002015   0.0022816   0.0005157   0.0022083   0.0004516   0.0069161
   0.0004356   0.0063296   0.0017122  -0.0001508   0.0017467  -0.0001878
   0.0064559   0.0003347   0.0078993   0.0000223   1.4033350   3.2836646
   1.2726677   1.3028316   0.7321878   1.7384572   1.3942757   1.7304203
   1.8261274   4.2088342   0.8253420   1.8160852   1.6112485   0.8317889
   1.5518058   1.3555987   0.8392293   4.2077511   3.7182969   4.2090361
   1.3695777   1.2858702  -1.3325881   1.3362837  -0.0222617  -0.2258224
  -0.0199175  -0.2250937  -0.1848359  -0.2667021  -0.2119265  -0.2747992
  -0.0155661  -0.0915770  -0.0140802  -0.0986064  -0.1027815  -0.2494083
  -0.1146826  -0.2604792  -0.1301413  -0.0007787  -0.1274830   0.0007697
  -0.2440572  -0.0032698  -0.2052624  -0.0037152   0.1755958  -0.2599258
  -0.3969330  -0.4316662  -0.2970142   0.2200136   0.2393541   0.1878230
  -0.0175162   0.0022526  -0.0063863  -0.0178173  -0.0209466  -0.0238605
  -0.0233452  -0.0102687  -0.0239669   0.0636244  -0.0279818  -0.0224930
  -0.0251436  -0.0176732  -0.0392142  -0.0250933  -0.0145325   0.0782672
   0.0093102   0.0674982  -0.0130391  -0.0255499   0.0165783  -0.0129051
  -0.0191520   0.0165740  -0.0225090  -0.0254644   0.0007586  -0.0224049
  -0.0282175  -0.0170735  -0.0216268   0.1048034  -0.0121542  -0.0377057
  -0.0258425  -0.0045159  -0.0184378  -0.0357769  -0.0218936   0.0862136
   0.0139514   0.0867245  -0.0152948  -0.0152969   0.0233383  -0.0115884
  -0.0427996  -0.0191614  -0.0348261  -0.0141816  -0.0257919  -0.0359234
  -0.0622829  -0.0383772  -0.0502240   0.1394262   0.0002413  -0.0291139
  -0.0534096  -0.0135001  -0.0812799  -0.0765761  -0.0027780   0.1123113
  -0.0250904   0.1432498  -0.0582523  -0.0533694   0.0632686  -0.0257847
   0.0024106  -0.0067919  -0.0228429  -0.0484662  -0.0117087  -0.0319201
  -0.0564788  -0.0170897  -0.0201008   0.0851978  -0.0199252  -0.0359771
  -0.0354443  -0.0144897  -0.0176543  -0.0383187  -0.0069104   0.0871117
   0.0093816   0.0925290   0.0065045  -0.0011592   0.0221824  -0.0153689
   1.2978581   1.2388837   1.6565891   1.5562965   0.1952336  -0.2026932
  -0.1736073  -0.1283962  -0.3230751  -0.2382644  -0.3023668  -0.2669376
  -0.0064225   0.0056167  -0.0041387  -0.0054391   0.0032455   0.0218201
  -0.0083635   0.0148912   0.0086777   0.0183175   0.0132654   0.0203766
  -0.0007870   0.0098903  -0.0038241   0.0092686  -0.0069972   0.0292891
  -0.0081865   0.0209281   0.0033401  -0.0006818   0.0018674  -0.0012073
   0.0005358  -0.0089297   0.0027114   0.0061974  -0.0016563  -0.0049008
  -0.0035790  -0.0019391   0.0006395  -0.0081586  -0.0029483  -0.0031270
  -0.0030370   0.0003307   0.0003503  -0.0014646  -0.0008185  -0.0441896
  -0.0001178  -0.0488085  -0.0289300  -0.0513199  -0.0410984  -0.0568107
  -0.0009803  -0.0204800  -0.0019433  -0.0202296  -0.0095491  -0.0588161
  -0.0094144  -0.0621197  -0.0209107  -0.0007468  -0.0177201   0.0017875
  -0.0612651   0.0007739  -0.0542364   0.0012596   0.0014331  -0.0497750
   0.0023099  -0.0571279   0.0032861  -0.0161144   0.0025715  -0.0133799
  -0.0539298  -0.0066494  -0.0517066  -0.0028028  -0.0139095   0.0001565
  -0.0175328  -0.0007078  -0.0537836  -0.0388186  -0.0502921  -0.0342188
  -0.0587424   0.0007210  -0.0530397   0.0015109  -0.0125264   0.0300696
  -0.0057745   0.0287622  -0.0050976   0.0028017   0.0009460   0.0024517
   0.0284123   0.0080376   0.0290057  -0.0100464   0.0117166  -0.0041917
   0.0149439   0.0025804   0.0308428   0.0283372   0.0305087   0.0229987
   0.0227970  -0.0079223   0.0319660  -0.0086411  -0.0055179  -0.0029670
   0.0028129  -0.0023238   0.0040628   0.0002245   0.0027835  -0.0049972
   0.0081514   0.0037937   0.0053336   0.0085301   0.0055645  -0.0081301
   0.0061909  -0.0004018  -0.0001395   0.0044833   0.0044673   0.0047983
   0.0004395   0.0021983   0.0035255   0.0001519  -0.0022800  -0.0000771
  -0.0017291   0.0068433   0.0301006  -0.0082688   0.0219609   0.0052509
   0.0001694  -0.1259559  -0.0022510  -0.1277066  -0.0834629  -0.1169380
  -0.0677033  -0.1129864  -0.0010276  -0.0397899  -0.0014433  -0.0360593
  -0.0124261  -0.1368357  -0.0108428  -0.1202879  -0.0320957   0.0025604
  -0.0382905   0.0029083
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD      TELAPSE     2446.12 TCPU     2415.61
 MMMMM MOQGAD      USED MEM(MB)    151.68 MAX MEM    152.18 TOT MEM     38806.21
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN     TELAPSE     2455.61 TCPU     2425.01
 MMMMM SHELLXN     USED MEM(MB)    167.04 MAX MEM    439.20 TOT MEM     42739.00
 +++ ENERGIES IN A.U. +++
 ::: EXT EL-POLE                                  -1.7509938600431E+04
 ::: EXT EL-SPHEROPOLE                             1.7731513290797E+02
 ::: BIELET ZONE E-E                               4.2944373353759E+04
 ::: TOTAL E-E                                     2.5611749886236E+04
 ::: TOTAL E-N + N-E                              -1.2310767973965E+05
 ::: TOTAL N-N                                     4.6484638407465E+03
 ::: KINETIC ENERGY                                4.7815022297569E+04
 ::: PSEUDO TOTAL   ENERGY                        -4.5032443715094E+04
 ::: VIRIAL COEFFICIENT                            1.0299693540596E+00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3      TELAPSE     2457.90 TCPU     2427.28
 MMMMM MONMO3      USED MEM(MB)    167.04 MAX MEM    167.04 TOT MEM     42739.00
 NUMERICALLY INTEGRATED DENSITY   1495.9980330045   1455.9980048434
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE     2462.68 TCPU     2432.03
 MMMMM NUMDFT      USED MEM(MB)    167.04 MAX MEM    201.69 TOT MEM     42738.17
 CYC 100 ETOT(AU) -4.791874565409E+04 DETOT -3.88E-04 tst  1.54E-03 PX  7.44E-04

 == SCF ENDED - TOO MANY CYCLES            E(AU) -4.7918745654089E+04 CYCLES 100


 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.20000+(BECKE      EXCH)*0.80000+LYP        CORR


 TOTAL ENERGY(DFT)(AU)(100) -4.7918745654089E+04 DE-3.9E-04 tester 1.5E-03
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT        TELAPSE     2463.05 TCPU     2432.38
 MMMMM EDFT        USED MEM(MB)    130.00 MAX MEM    167.04 TOT MEM     33256.31
 
 INFORMATION **** DFTD3 ENERGY **** CALCULATE DFTD3 ENERGY

           DFT-D V3(BJ)
 DF                                         b3-lyp    
 parameters
 s6       :    1.0000
 s8       :    1.9889
 a1       :    0.3981
 a2       :    4.4211
 k1 k3    :   16.0000   -4.0000
 Cutoff   :   50.2022
 CN-Cutoff:   21.1671
 ABC-Cutoff:   21.1671
 
 Edisp /kcal,au:  -969.8044 -1.54548150

 E6    /kcal :  -441.2514
 E8    /kcal :  -528.5530
 
 INFORMATION **** DFTD3 ENERGY **** NORMAL TERMINATION OF DFTD3 MODULE

 *******************************************************************************

 DFT-D3 DISPERSION ENERGY CORRECTION

 D3 DISPERSION ENERGY (AU)       -1.5454815044603E+00
 TOTAL ENERGY + DISP (AU)        -4.7920291135594E+04

 *******************************************************************************

 EIGENVECTORS IN FORTRAN UNIT  8
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END         TELAPSE     2468.61 TCPU     2437.67
 MMMMM END         USED MEM(MB)      9.31 MAX MEM    169.88 TOT MEM      2383.48
 EEEEEEEEEE TERMINATION  DATE 06 11 2025 TIME 07:33:38.8
