results SF-TDDFT
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@ -230,3 +230,395 @@ $end
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---------------------------------------------------
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1 0 8 0.002515 0.000438
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2 0 8 0.000871 0.000165
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3 0 8 0.001730 0.001464
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4 1 7 0.000428 0.000314
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5 3 5 0.000090 0.000053
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6 4 4 0.000052 0.000037
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7 5 3 0.000765 0.000423
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8 6 2 0.000254 0.000213
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9 6 2 0.000040 0.000032
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10 6 2 0.000010 0.000006
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11 7 1 0.000004 0.000001
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12 8 0 0.000003 0.000001 Roots Converged
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---------------------------------------------------
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---------------------------------------------------
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SF-DFT Excitation Energies
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(The first "excited" state might be the ground state)
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---------------------------------------------------
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Excited state 1: excitation energy (eV) = -1.0365
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Total energy for state 1: -154.68287894 au
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<S**2> : 0.0147
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S( 2) --> S( 1) amplitude = 0.9881 alpha
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Excited state 2: excitation energy (eV) = 0.7603
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Total energy for state 2: -154.61684600 au
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<S**2> : 1.9866
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S( 1) --> S( 1) amplitude = 0.6245 alpha
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S( 2) --> V( 3) amplitude = 0.7461 alpha
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S( 2) --> V( 11) amplitude = 0.1998 alpha
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Excited state 3: excitation energy (eV) = 1.3148
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Total energy for state 3: -154.59647045 au
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<S**2> : 0.0344
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S( 1) --> S( 1) amplitude = 0.7704 alpha
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S( 2) --> V( 3) amplitude = -0.6097 alpha
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Excited state 4: excitation energy (eV) = 3.1764
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Total energy for state 4: -154.52805530 au
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<S**2> : 0.0239
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S( 1) --> V( 3) amplitude = 0.9544 alpha
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S( 1) --> V( 11) amplitude = 0.2545 alpha
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Excited state 5: excitation energy (eV) = 3.8625
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Total energy for state 5: -154.50284144 au
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<S**2> : 1.0084
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S( 2) --> S( 2) amplitude = 0.8948 alpha
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S( 2) --> V( 9) amplitude = 0.1941 alpha
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S( 2) --> V( 13) amplitude = -0.3829 alpha
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Excited state 6: excitation energy (eV) = 4.0372
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Total energy for state 6: -154.49642360 au
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<S**2> : 1.0127
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D( 13) --> S( 1) amplitude = 0.9776
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Excited state 7: excitation energy (eV) = 4.2100
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Total energy for state 7: -154.49007233 au
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<S**2> : 1.0074
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S( 2) --> V( 1) amplitude = 0.7899 alpha
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S( 2) --> V( 7) amplitude = 0.5039 alpha
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S( 2) --> V( 18) amplitude = -0.2204 alpha
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S( 2) --> V( 19) amplitude = -0.1713 alpha
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Excited state 8: excitation energy (eV) = 4.3230
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Total energy for state 8: -154.48591924 au
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<S**2> : 1.0102
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S( 2) --> V( 2) amplitude = 0.8475 alpha
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S( 2) --> V( 8) amplitude = -0.4783 alpha
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---------------------------------------------------
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SETman timing summary (seconds)
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CPU time 13872.89s
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System time 0.00s
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Wall time 13899.57s
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-10.292 -10.292 -10.291 -10.291 -1.020 -0.819 -0.746 -0.641
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.639 -0.510 -0.509 -0.506 -0.426 -0.323 -0.238
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2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.028 0.033 0.033 0.046 0.076 0.086 0.094 0.095
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5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 2 B2g
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0.095 0.095 0.096 0.103 0.116 0.116 0.119 0.120
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5 B2u 2 B3g 7 Ag 1 Au 4 B1g 8 Ag 6 B3u 6 B2u
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0.141 0.144 0.184 0.188 0.201 0.207 0.222 0.223
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2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 3 B1u
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0.229 0.233 0.256 0.260 0.262 0.263 0.265 0.269
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6 B1g 10 Ag 11 Ag 9 B3u 7 B1g 3 B2g 4 B1u 3 B3g
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0.270 0.297 0.300 0.304 0.309 0.310 0.316 0.336
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9 B2u 4 B3g 4 B2g 8 B1g 10 B3u 12 Ag 3 Au 5 B1u
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0.352 0.353 0.354 0.369 0.386 0.387 0.390 0.390
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13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 9 B1g 4 Au 11 B2u
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0.400 0.407 0.410 0.411 0.415 0.429 0.439 0.461
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12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 11 B1g
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0.462 0.464 0.480 0.485 0.493 0.501 0.520 0.531
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6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
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0.544 0.555 0.557 0.575 0.600 0.613 0.626 0.631
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15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
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0.642 0.643 0.650 0.661 0.674 0.688 0.701 0.714
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14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
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0.715 0.717 0.733 0.748 0.757 0.764 0.768 0.783
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17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 18 B2u
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0.786 0.815 0.815 0.817 0.823 0.826 0.827 0.864
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21 Ag 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au
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0.883 0.893 0.908 0.916 0.936 0.945 0.949 0.950
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20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 11 B1u 10 B3g
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0.951 0.967 0.989 0.994 1.019 1.028 1.041 1.066
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10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
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1.074 1.083 1.093 1.105 1.108 1.114 1.119 1.123
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9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au
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1.133 1.162 1.164 1.190 1.204 1.211 1.214 1.237
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24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 11 Au 12 B2g
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1.238 1.249 1.259 1.286 1.293 1.314 1.315 1.335
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25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
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1.348 1.350 1.390 1.400 1.438 1.451 1.467 1.470
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13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
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1.472 1.525 1.548 1.556 1.562 1.571 1.582 1.596
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14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
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1.624 1.631 1.657 1.674 1.681 1.723 1.729 1.737
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29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
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1.742 1.751 1.773 1.779 1.796 1.805 1.812 1.829
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30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u
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1.830 1.887 1.916 1.943 1.961 1.962 1.969 1.989
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15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
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1.995 2.000 2.010 2.017 2.022 2.023 2.034 2.039
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17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag
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2.048 2.051 2.053 2.064 2.100 2.106 2.111 2.136
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33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
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2.152 2.154 2.178 2.189 2.192 2.219 2.230 2.231
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18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 34 B2u 19 B2g
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2.241 2.253 2.294 2.298 2.304 2.310 2.332 2.341
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21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag
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2.343 2.344 2.346 2.362 2.364 2.370 2.377 2.389
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37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u
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2.439 2.446 2.464 2.469 2.480 2.493 2.506 2.541
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22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
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2.555 2.581 2.583 2.621 2.632 2.639 2.653 2.680
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39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
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2.689 2.707 2.710 2.735 2.740 2.750 2.756 2.764
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23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
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2.821 2.828 2.886 2.933 2.946 2.964 2.985 2.997
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38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
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3.000 3.022 3.035 3.052 3.063 3.104 3.114 3.137
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43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
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3.154 3.183 3.264 3.290 3.340 3.361 3.390 3.405
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41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
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3.420 3.451 3.466 3.477 3.497 3.499 3.500 3.536
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45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u
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3.584 3.635 3.644 3.670 3.671 3.734 3.737 3.765
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43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
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3.766 3.817 3.820 3.855 3.855 3.865 3.901 3.909
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29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
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3.931 3.975 3.996 4.082 4.083 4.086 4.120 4.177
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26 Au 50 B3u 46 B1g 47 B1g 28 B3g 28 B2g 29 B2g 27 Au
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4.196 4.199 4.204 4.237 4.246 4.312 4.346 4.350
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29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
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4.410 4.445 4.476 4.479 4.488 4.516 4.531 4.640
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30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
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4.728 4.742 4.827 4.860 4.861 4.865 5.033 5.077
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55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
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5.087 5.198 5.233 5.385 5.444 5.453 5.536 5.566
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55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
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5.617 5.646 5.701 5.760 5.770 5.793 5.899 5.914
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33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
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5.928 5.945 5.958 5.973 6.019 6.080 6.092 6.105
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32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 36 B1u
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6.107 6.133 6.159 6.218 6.229 6.233 6.265 6.295
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33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
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6.307 6.337 6.343 6.348 6.368 6.389 6.430 6.439
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55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
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6.465 6.468 6.501 6.505 6.511 6.545 6.586 6.589
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38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
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6.611 6.625 6.648 6.659 6.699 6.726 6.746 6.773
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39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
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6.797 6.824 6.836 6.858 6.870 6.902 6.919 6.960
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58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
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6.982 7.009 7.025 7.062 7.098 7.161 7.202 7.220
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59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
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7.225 7.290 7.309 7.336 7.348 7.378 7.441 7.488
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67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
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7.536 7.575 7.594 7.610 7.615 7.677 7.697 7.732
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66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
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7.790 7.834 7.858 7.876 7.956 8.005 8.050 8.053
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39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
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8.071 8.193 8.233 8.238 8.307 8.313 8.343 8.416
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40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
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8.432 8.497 8.508 8.512 8.529 8.610 8.637 8.719
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42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
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8.769 8.781 8.837 8.862 8.886 8.993 9.001 9.026
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70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
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9.035 9.204 9.223 9.234 9.238 9.282 9.309 9.323
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73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
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9.384 9.407 9.420 9.473 9.520 9.562 9.610 9.659
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45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
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9.688 9.800 9.851 9.884 9.905 9.945 9.966 10.099
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75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
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10.282 10.347 10.354 10.416 10.430 10.523 10.539 10.704
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46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
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10.860 10.939 11.095 11.202 11.370 11.400 11.452 12.303
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77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
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12.462 12.961 13.089 13.841 25.163 25.324 25.430 25.651
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79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
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Beta MOs, Unrestricted
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-- Occupied --
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-10.286 -10.286 -10.285 -10.285 -0.997 -0.790 -0.721 -0.632
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1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
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-0.624 -0.501 -0.494 -0.420 -0.417
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2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
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-- Virtual --
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-0.027 0.030 0.034 0.035 0.037 0.046 0.081 0.088
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1 B2g 5 Ag 4 B3u 4 B2u 1 B3g 3 B1g 2 B1u 6 Ag
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0.095 0.097 0.099 0.102 0.108 0.117 0.118 0.118
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5 B3u 5 B2u 7 Ag 2 B2g 2 B3g 1 Au 8 Ag 4 B1g
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0.121 0.122 0.145 0.187 0.196 0.202 0.204 0.211
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6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
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0.226 0.227 0.233 0.234 0.258 0.263 0.267 0.270
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8 B2u 3 B1u 10 Ag 6 B1g 11 Ag 9 B3u 7 B1g 4 B1u
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0.271 0.271 0.281 0.300 0.303 0.305 0.312 0.319
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3 B2g 9 B2u 3 B3g 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u
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0.337 0.342 0.354 0.355 0.356 0.370 0.390 0.392
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3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u
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0.395 0.397 0.407 0.409 0.414 0.414 0.418 0.435
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4 Au 9 B1g 12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u
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0.444 0.463 0.468 0.469 0.484 0.491 0.496 0.503
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10 B1g 11 B1g 14 B3u 6 B1u 12 B1g 13 B1g 14 B2u 15 Ag
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0.521 0.536 0.550 0.558 0.566 0.587 0.603 0.623
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16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
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0.640 0.645 0.647 0.650 0.654 0.664 0.678 0.696
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6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
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0.704 0.716 0.716 0.720 0.734 0.752 0.762 0.763
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19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag
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0.776 0.786 0.786 0.816 0.816 0.818 0.826 0.827
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9 B1u 18 B2u 21 Ag 10 B1u 19 B3u 19 B2u 22 Ag 7 Au
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0.829 0.865 0.883 0.894 0.915 0.923 0.935 0.944
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17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
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0.949 0.951 0.953 0.969 0.994 0.996 1.018 1.026
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10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
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1.041 1.069 1.076 1.085 1.097 1.107 1.110 1.127
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22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
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1.129 1.135 1.138 1.165 1.172 1.193 1.206 1.212
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11 B2g 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
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1.218 1.238 1.241 1.252 1.269 1.290 1.296 1.314
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11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
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1.318 1.339 1.353 1.355 1.391 1.404 1.443 1.453
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28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
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1.467 1.474 1.475 1.531 1.550 1.563 1.571 1.575
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27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u
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1.581 1.598 1.626 1.635 1.661 1.677 1.681 1.729
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28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g
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1.729 1.742 1.744 1.752 1.779 1.784 1.797 1.811
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30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
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1.813 1.830 1.836 1.894 1.923 1.943 1.966 1.966
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31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
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1.971 1.992 2.001 2.002 2.013 2.024 2.025 2.026
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32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 30 B1g 15 Au
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2.039 2.046 2.051 2.051 2.059 2.066 2.102 2.112
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19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
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2.124 2.137 2.159 2.169 2.179 2.195 2.202 2.225
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20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
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2.237 2.249 2.252 2.259 2.295 2.309 2.311 2.319
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34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g
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2.336 2.347 2.347 2.355 2.360 2.367 2.371 2.382
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33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
|
||||
2.394 2.396 2.443 2.451 2.470 2.481 2.490 2.503
|
||||
38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
|
||||
2.513 2.554 2.561 2.588 2.589 2.627 2.640 2.647
|
||||
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
|
||||
2.657 2.695 2.696 2.714 2.718 2.737 2.748 2.760
|
||||
36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u
|
||||
2.760 2.771 2.826 2.834 2.889 2.939 2.954 2.969
|
||||
41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
|
||||
2.989 3.004 3.005 3.027 3.040 3.065 3.068 3.110
|
||||
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
||||
3.120 3.145 3.158 3.192 3.274 3.294 3.355 3.367
|
||||
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
|
||||
3.401 3.418 3.428 3.456 3.472 3.496 3.502 3.506
|
||||
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
|
||||
3.513 3.544 3.591 3.653 3.659 3.679 3.687 3.741
|
||||
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
|
||||
3.742 3.772 3.774 3.823 3.825 3.859 3.861 3.871
|
||||
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u
|
||||
3.912 3.918 3.954 3.982 4.003 4.092 4.094 4.098
|
||||
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B2g 28 B3g
|
||||
4.131 4.194 4.205 4.209 4.211 4.242 4.250 4.324
|
||||
29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u
|
||||
4.353 4.359 4.422 4.453 4.490 4.491 4.494 4.519
|
||||
53 Ag 28 Au 30 B3g 54 Ag 30 B2g 29 Au 49 B1g 52 B2u
|
||||
4.535 4.645 4.732 4.748 4.837 4.871 4.878 4.882
|
||||
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
||||
5.036 5.085 5.093 5.205 5.237 5.391 5.463 5.468
|
||||
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
||||
5.558 5.580 5.631 5.659 5.724 5.778 5.792 5.817
|
||||
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
||||
5.913 5.933 5.943 5.964 5.977 5.996 6.029 6.099
|
||||
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
|
||||
6.102 6.123 6.129 6.164 6.194 6.241 6.246 6.253
|
||||
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
|
||||
6.285 6.317 6.324 6.357 6.366 6.366 6.394 6.403
|
||||
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
|
||||
6.448 6.456 6.478 6.486 6.517 6.521 6.526 6.558
|
||||
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
|
||||
6.602 6.603 6.629 6.636 6.658 6.670 6.718 6.745
|
||||
36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u
|
||||
6.756 6.789 6.807 6.830 6.851 6.866 6.887 6.920
|
||||
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
|
||||
6.930 6.973 7.000 7.032 7.042 7.080 7.114 7.183
|
||||
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
|
||||
7.223 7.232 7.244 7.317 7.329 7.361 7.372 7.385
|
||||
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
|
||||
7.458 7.513 7.541 7.585 7.604 7.619 7.631 7.698
|
||||
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
|
||||
7.708 7.737 7.812 7.859 7.864 7.881 7.961 8.019
|
||||
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
||||
8.056 8.057 8.091 8.207 8.236 8.247 8.313 8.316
|
||||
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
||||
8.344 8.420 8.435 8.501 8.516 8.528 8.536 8.630
|
||||
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
|
||||
8.642 8.724 8.773 8.783 8.847 8.881 8.887 8.993
|
||||
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
|
||||
9.002 9.028 9.038 9.204 9.228 9.239 9.241 9.289
|
||||
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au
|
||||
9.310 9.329 9.388 9.412 9.423 9.486 9.523 9.565
|
||||
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
||||
9.617 9.664 9.690 9.807 9.854 9.894 9.905 9.949
|
||||
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
||||
9.971 10.098 10.293 10.351 10.364 10.418 10.431 10.527
|
||||
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
|
||||
10.539 10.706 10.863 10.940 11.099 11.215 11.373 11.403
|
||||
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
||||
11.456 12.306 12.463 12.962 13.090 13.843 25.173 25.332
|
||||
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
||||
25.438 25.661
|
||||
79 B1g 80 B3u
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C -0.657510 0.513728
|
||||
2 C -0.657510 0.513728
|
||||
3 C -0.657510 0.513728
|
||||
4 C -0.657510 0.513728
|
||||
5 H 0.657510 -0.013728
|
||||
6 H 0.657510 -0.013728
|
||||
7 H 0.657510 -0.013728
|
||||
8 H 0.657510 -0.013728
|
||||
--------------------------------------------------------
|
||||
Sum of atomic charges = -0.000000
|
||||
Sum of spin charges = 2.000000
|
||||
|
||||
-----------------------------------------------------------------
|
||||
Cartesian Multipole Moments
|
||||
-----------------------------------------------------------------
|
||||
Charge (ESU x 10^10)
|
||||
0.0000
|
||||
Dipole Moment (Debye)
|
||||
X 0.0000 Y -0.0000 Z 0.0000
|
||||
Tot 0.0000
|
||||
Quadrupole Moments (Debye-Ang)
|
||||
XX -20.8431 XY -0.0000 YY -22.7238
|
||||
XZ -0.0000 YZ -0.0000 ZZ -27.3695
|
||||
Octopole Moments (Debye-Ang^2)
|
||||
XXX 0.0000 XXY -0.0000 XYY 0.0000
|
||||
YYY -0.0000 XXZ 0.0000 XYZ -0.0000
|
||||
YYZ -0.0000 XZZ 0.0000 YZZ -0.0000
|
||||
ZZZ -0.0000
|
||||
Hexadecapole Moments (Debye-Ang^3)
|
||||
XXXX -135.2812 XXXY -0.0000 XXYY -32.8903
|
||||
XYYY -0.0000 YYYY -117.5303 XXXZ -0.0000
|
||||
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
||||
XXZZ -32.7524 XYZZ -0.0000 YYZZ -30.0121
|
||||
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.0597
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar119:00:192021MonMar119:00:192021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
|
||||
|
||||
Total job time: 15285.24s(wall), 15252.16s(cpu)
|
||||
Mon Mar 1 19:00:19 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user