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EnzoMonino 2021-03-02 16:38:46 +01:00
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SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log
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@ -230,3 +230,395 @@ $end
--------------------------------------------------- ---------------------------------------------------
1 0 8 0.002515 0.000438 1 0 8 0.002515 0.000438
2 0 8 0.000871 0.000165 2 0 8 0.000871 0.000165
3 0 8 0.001730 0.001464
4 1 7 0.000428 0.000314
5 3 5 0.000090 0.000053
6 4 4 0.000052 0.000037
7 5 3 0.000765 0.000423
8 6 2 0.000254 0.000213
9 6 2 0.000040 0.000032
10 6 2 0.000010 0.000006
11 7 1 0.000004 0.000001
12 8 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.0365
Total energy for state 1: -154.68287894 au
<S**2> : 0.0147
S( 2) --> S( 1) amplitude = 0.9881 alpha
Excited state 2: excitation energy (eV) = 0.7603
Total energy for state 2: -154.61684600 au
<S**2> : 1.9866
S( 1) --> S( 1) amplitude = 0.6245 alpha
S( 2) --> V( 3) amplitude = 0.7461 alpha
S( 2) --> V( 11) amplitude = 0.1998 alpha
Excited state 3: excitation energy (eV) = 1.3148
Total energy for state 3: -154.59647045 au
<S**2> : 0.0344
S( 1) --> S( 1) amplitude = 0.7704 alpha
S( 2) --> V( 3) amplitude = -0.6097 alpha
Excited state 4: excitation energy (eV) = 3.1764
Total energy for state 4: -154.52805530 au
<S**2> : 0.0239
S( 1) --> V( 3) amplitude = 0.9544 alpha
S( 1) --> V( 11) amplitude = 0.2545 alpha
Excited state 5: excitation energy (eV) = 3.8625
Total energy for state 5: -154.50284144 au
<S**2> : 1.0084
S( 2) --> S( 2) amplitude = 0.8948 alpha
S( 2) --> V( 9) amplitude = 0.1941 alpha
S( 2) --> V( 13) amplitude = -0.3829 alpha
Excited state 6: excitation energy (eV) = 4.0372
Total energy for state 6: -154.49642360 au
<S**2> : 1.0127
D( 13) --> S( 1) amplitude = 0.9776
Excited state 7: excitation energy (eV) = 4.2100
Total energy for state 7: -154.49007233 au
<S**2> : 1.0074
S( 2) --> V( 1) amplitude = 0.7899 alpha
S( 2) --> V( 7) amplitude = 0.5039 alpha
S( 2) --> V( 18) amplitude = -0.2204 alpha
S( 2) --> V( 19) amplitude = -0.1713 alpha
Excited state 8: excitation energy (eV) = 4.3230
Total energy for state 8: -154.48591924 au
<S**2> : 1.0102
S( 2) --> V( 2) amplitude = 0.8475 alpha
S( 2) --> V( 8) amplitude = -0.4783 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 13872.89s
System time 0.00s
Wall time 13899.57s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.292 -10.292 -10.291 -10.291 -1.020 -0.819 -0.746 -0.641
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.639 -0.510 -0.509 -0.506 -0.426 -0.323 -0.238
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.028 0.033 0.033 0.046 0.076 0.086 0.094 0.095
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 2 B2g
0.095 0.095 0.096 0.103 0.116 0.116 0.119 0.120
5 B2u 2 B3g 7 Ag 1 Au 4 B1g 8 Ag 6 B3u 6 B2u
0.141 0.144 0.184 0.188 0.201 0.207 0.222 0.223
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 3 B1u
0.229 0.233 0.256 0.260 0.262 0.263 0.265 0.269
6 B1g 10 Ag 11 Ag 9 B3u 7 B1g 3 B2g 4 B1u 3 B3g
0.270 0.297 0.300 0.304 0.309 0.310 0.316 0.336
9 B2u 4 B3g 4 B2g 8 B1g 10 B3u 12 Ag 3 Au 5 B1u
0.352 0.353 0.354 0.369 0.386 0.387 0.390 0.390
13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 9 B1g 4 Au 11 B2u
0.400 0.407 0.410 0.411 0.415 0.429 0.439 0.461
12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 11 B1g
0.462 0.464 0.480 0.485 0.493 0.501 0.520 0.531
6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.544 0.555 0.557 0.575 0.600 0.613 0.626 0.631
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
0.642 0.643 0.650 0.661 0.674 0.688 0.701 0.714
14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
0.715 0.717 0.733 0.748 0.757 0.764 0.768 0.783
17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 18 B2u
0.786 0.815 0.815 0.817 0.823 0.826 0.827 0.864
21 Ag 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au
0.883 0.893 0.908 0.916 0.936 0.945 0.949 0.950
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 11 B1u 10 B3g
0.951 0.967 0.989 0.994 1.019 1.028 1.041 1.066
10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
1.074 1.083 1.093 1.105 1.108 1.114 1.119 1.123
9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au
1.133 1.162 1.164 1.190 1.204 1.211 1.214 1.237
24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 11 Au 12 B2g
1.238 1.249 1.259 1.286 1.293 1.314 1.315 1.335
25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g
1.348 1.350 1.390 1.400 1.438 1.451 1.467 1.470
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
1.472 1.525 1.548 1.556 1.562 1.571 1.582 1.596
14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag
1.624 1.631 1.657 1.674 1.681 1.723 1.729 1.737
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
1.742 1.751 1.773 1.779 1.796 1.805 1.812 1.829
30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u
1.830 1.887 1.916 1.943 1.961 1.962 1.969 1.989
15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
1.995 2.000 2.010 2.017 2.022 2.023 2.034 2.039
17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag
2.048 2.051 2.053 2.064 2.100 2.106 2.111 2.136
33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
2.152 2.154 2.178 2.189 2.192 2.219 2.230 2.231
18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 34 B2u 19 B2g
2.241 2.253 2.294 2.298 2.304 2.310 2.332 2.341
21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag
2.343 2.344 2.346 2.362 2.364 2.370 2.377 2.389
37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u
2.439 2.446 2.464 2.469 2.480 2.493 2.506 2.541
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
2.555 2.581 2.583 2.621 2.632 2.639 2.653 2.680
39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
2.689 2.707 2.710 2.735 2.740 2.750 2.756 2.764
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
2.821 2.828 2.886 2.933 2.946 2.964 2.985 2.997
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
3.000 3.022 3.035 3.052 3.063 3.104 3.114 3.137
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
3.154 3.183 3.264 3.290 3.340 3.361 3.390 3.405
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
3.420 3.451 3.466 3.477 3.497 3.499 3.500 3.536
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u
3.584 3.635 3.644 3.670 3.671 3.734 3.737 3.765
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
3.766 3.817 3.820 3.855 3.855 3.865 3.901 3.909
29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u
3.931 3.975 3.996 4.082 4.083 4.086 4.120 4.177
26 Au 50 B3u 46 B1g 47 B1g 28 B3g 28 B2g 29 B2g 27 Au
4.196 4.199 4.204 4.237 4.246 4.312 4.346 4.350
29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
4.410 4.445 4.476 4.479 4.488 4.516 4.531 4.640
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
4.728 4.742 4.827 4.860 4.861 4.865 5.033 5.077
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
5.087 5.198 5.233 5.385 5.444 5.453 5.536 5.566
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.617 5.646 5.701 5.760 5.770 5.793 5.899 5.914
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
5.928 5.945 5.958 5.973 6.019 6.080 6.092 6.105
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 36 B1u
6.107 6.133 6.159 6.218 6.229 6.233 6.265 6.295
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
6.307 6.337 6.343 6.348 6.368 6.389 6.430 6.439
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
6.465 6.468 6.501 6.505 6.511 6.545 6.586 6.589
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
6.611 6.625 6.648 6.659 6.699 6.726 6.746 6.773
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
6.797 6.824 6.836 6.858 6.870 6.902 6.919 6.960
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
6.982 7.009 7.025 7.062 7.098 7.161 7.202 7.220
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.225 7.290 7.309 7.336 7.348 7.378 7.441 7.488
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.536 7.575 7.594 7.610 7.615 7.677 7.697 7.732
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
7.790 7.834 7.858 7.876 7.956 8.005 8.050 8.053
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
8.071 8.193 8.233 8.238 8.307 8.313 8.343 8.416
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
8.432 8.497 8.508 8.512 8.529 8.610 8.637 8.719
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
8.769 8.781 8.837 8.862 8.886 8.993 9.001 9.026
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
9.035 9.204 9.223 9.234 9.238 9.282 9.309 9.323
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
9.384 9.407 9.420 9.473 9.520 9.562 9.610 9.659
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.688 9.800 9.851 9.884 9.905 9.945 9.966 10.099
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.282 10.347 10.354 10.416 10.430 10.523 10.539 10.704
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
10.860 10.939 11.095 11.202 11.370 11.400 11.452 12.303
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.462 12.961 13.089 13.841 25.163 25.324 25.430 25.651
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-10.286 -10.286 -10.285 -10.285 -0.997 -0.790 -0.721 -0.632
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.624 -0.501 -0.494 -0.420 -0.417
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.027 0.030 0.034 0.035 0.037 0.046 0.081 0.088
1 B2g 5 Ag 4 B3u 4 B2u 1 B3g 3 B1g 2 B1u 6 Ag
0.095 0.097 0.099 0.102 0.108 0.117 0.118 0.118
5 B3u 5 B2u 7 Ag 2 B2g 2 B3g 1 Au 8 Ag 4 B1g
0.121 0.122 0.145 0.187 0.196 0.202 0.204 0.211
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.226 0.227 0.233 0.234 0.258 0.263 0.267 0.270
8 B2u 3 B1u 10 Ag 6 B1g 11 Ag 9 B3u 7 B1g 4 B1u
0.271 0.271 0.281 0.300 0.303 0.305 0.312 0.319
3 B2g 9 B2u 3 B3g 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u
0.337 0.342 0.354 0.355 0.356 0.370 0.390 0.392
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u
0.395 0.397 0.407 0.409 0.414 0.414 0.418 0.435
4 Au 9 B1g 12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u
0.444 0.463 0.468 0.469 0.484 0.491 0.496 0.503
10 B1g 11 B1g 14 B3u 6 B1u 12 B1g 13 B1g 14 B2u 15 Ag
0.521 0.536 0.550 0.558 0.566 0.587 0.603 0.623
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
0.640 0.645 0.647 0.650 0.654 0.664 0.678 0.696
6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
0.704 0.716 0.716 0.720 0.734 0.752 0.762 0.763
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag
0.776 0.786 0.786 0.816 0.816 0.818 0.826 0.827
9 B1u 18 B2u 21 Ag 10 B1u 19 B3u 19 B2u 22 Ag 7 Au
0.829 0.865 0.883 0.894 0.915 0.923 0.935 0.944
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
0.949 0.951 0.953 0.969 0.994 0.996 1.018 1.026
10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
1.041 1.069 1.076 1.085 1.097 1.107 1.110 1.127
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
1.129 1.135 1.138 1.165 1.172 1.193 1.206 1.212
11 B2g 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
1.218 1.238 1.241 1.252 1.269 1.290 1.296 1.314
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
1.318 1.339 1.353 1.355 1.391 1.404 1.443 1.453
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.467 1.474 1.475 1.531 1.550 1.563 1.571 1.575
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u
1.581 1.598 1.626 1.635 1.661 1.677 1.681 1.729
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g
1.729 1.742 1.744 1.752 1.779 1.784 1.797 1.811
30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
1.813 1.830 1.836 1.894 1.923 1.943 1.966 1.966
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g
1.971 1.992 2.001 2.002 2.013 2.024 2.025 2.026
32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 30 B1g 15 Au
2.039 2.046 2.051 2.051 2.059 2.066 2.102 2.112
19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g
2.124 2.137 2.159 2.169 2.179 2.195 2.202 2.225
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
2.237 2.249 2.252 2.259 2.295 2.309 2.311 2.319
34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g
2.336 2.347 2.347 2.355 2.360 2.367 2.371 2.382
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
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