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SF-ADC(3)

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This commit is contained in:
EnzoMonino 2021-02-03 22:00:21 +01:00
parent 67a96a04e5
commit df807238bb
13 changed files with 2273 additions and 1047 deletions
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28
SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0
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@ -1,28 +0,0 @@
$comment
SF-ADC3
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

359
SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log
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@ -424,3 +424,362 @@ $end
10 6 0 4.301e-05 6.753e-05 -0.0062 n n
11 8 0 1.746e-05 2.956e-05 -0.0062 n n
12 10 0 7.150e-06 1.228e-05 -0.0062 n n
13 4 0 3.258e-06 5.770e-06 -0.0062 n n Subspace collapsed.
14 6 0 1.707e-06 3.060e-06 -0.0062 n n
15 8 1 6.783e-07 1.273e-06 -0.0062 y n
16 10 2 3.674e-07 6.990e-07 -0.0062 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0062 a.u. (converged)
State 1: excitation energy = 0.0579 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.174e-01 5.452e-01 0.0805 n n Guess.
1 4 0 1.090e-01 1.557e-01 -0.0457 n n
2 6 0 4.696e-02 7.975e-02 -0.0566 n n
3 8 0 1.187e-01 2.366e-01 -0.0581 n n
4 10 0 5.623e-02 1.123e-01 -0.0583 n n
5 4 0 2.284e-02 4.561e-02 -0.0583 n n Subspace collapsed.
6 6 0 2.274e-02 4.548e-02 -0.0583 n n
7 8 0 1.291e-02 2.582e-02 -0.0583 n n
8 10 0 5.585e-03 1.117e-02 -0.0583 n n
9 4 0 2.501e-03 5.001e-03 -0.0583 n n Subspace collapsed.
10 6 0 2.607e-03 5.214e-03 -0.0583 n n
11 8 0 1.355e-03 2.711e-03 -0.0583 n n
12 10 0 7.206e-04 1.441e-03 -0.0583 n n
13 4 1 3.081e-04 6.163e-04 -0.0583 y n Subspace collapsed.
14 6 1 1.837e-04 3.674e-04 -0.0583 y n
15 8 1 1.591e-04 3.182e-04 -0.0583 y n
16 10 1 8.820e-05 1.764e-04 -0.0583 y n
17 4 1 4.368e-05 8.737e-05 -0.0583 y n Subspace collapsed.
18 6 1 4.536e-05 9.073e-05 -0.0583 y n
19 8 1 2.277e-05 4.553e-05 -0.0583 y n
20 10 1 1.418e-05 2.835e-05 -0.0583 y n
21 4 1 6.247e-06 1.249e-05 -0.0583 y n Subspace collapsed.
22 6 1 4.087e-06 8.175e-06 -0.0583 y n
23 8 1 3.275e-06 6.550e-06 -0.0583 y n
24 10 1 1.907e-06 3.814e-06 -0.0583 y n
25 4 1 9.802e-07 1.960e-06 -0.0583 y n Subspace collapsed.
26 6 1 9.217e-07 1.843e-06 -0.0583 y n
27 8 1 5.028e-07 1.006e-06 -0.0583 y n
28 9 2 3.200e-07 6.400e-07 -0.0583 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0583 a.u. (converged)
State 1: excitation energy = 0.0969 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 8.37859e-12
Total energy: -154.4449428950 a.u.
Excitation energy: -1.587260 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9345, V2^2 = 0.0655
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.8600
1 (B3g) A 2 (B2g) B 0.3484
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 2.26472e-07
Total energy: -154.3928012398 a.u.
Excitation energy: -0.168414 eV
Osc. strength: -0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9229, V2^2 = 0.0771
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6136
1 (B3g) A 1 (B3g) B -0.4687
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 6.98960e-07
Total energy: -154.3287440267 a.u.
Excitation energy: 1.574672 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.9210, V2^2 = 0.0790
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6263
1 (B3g) A 1 (B3g) B 0.5107
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 6.39999e-07
Total energy: -154.2897319027 a.u.
Excitation energy: 2.636246 eV
Osc. strength: 0.000000
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
V1^2 = 0.8681, V2^2 = 0.1319
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.6418
1 (B2g) A 2 (B3g) B -0.6118
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 13624.33 s wall 312223.50 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.705 14.797 17.069 17.531 17.566
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.692 -0.556 -0.535 -0.452 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.958 6.983 7.707 14.806 17.076 17.539 17.575
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.560237 0.559616
2 C -0.560237 0.559616
3 C -0.560237 0.559616
4 C -0.560237 0.559616
5 H 0.560237 -0.059616
6 H 0.560237 -0.059616
7 H 0.560237 -0.059616
8 H 0.560237 -0.059616
--------------------------------------------------------
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 -20.6961 XY -0.0000 YY -22.7421
XZ 0.0000 YZ -0.0000 ZZ -27.9466
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 -133.4626 XXXY -0.0000 XXYY -32.2192
XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedFeb321:12:032021WedFeb321:12:032021\0\\#,HF,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\\HF=-153.66897\\@
Total job time: 312299.92s(wall), 13699.55s(cpu)
Wed Feb 3 21:12:03 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

16
SF-CIS/AVQZ/CBD_sf_cis_avqz.inp
View File

@ -3,7 +3,7 @@ SCF_GUESS
$end
$molecule
0 3
0 1
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
@ -17,10 +17,10 @@ $end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = aug-cc-pVDZ
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_SCF_CYCLES = 1
UNRESTRICTED = TRUE
RPA = FALSE
$end
@ -32,7 +32,15 @@ SF-CIS
$end
$molecule
read
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem

1056
SF-CIS/AVQZ/CBD_sf_cis_avqz.log
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File diff suppressed because it is too large Load Diff

14
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp
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@ -17,10 +17,10 @@ $end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = aug-cc-pVDZ
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_SCF_CYCLES = 200
UNRESTRICTED = TRUE
RPA = FALSE
$end
@ -32,7 +32,15 @@ SF-B3LYP
$end
$molecule
read
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem

540
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.0 /mnt/beegfs/tmpdir/qchem39726/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.0 /mnt/beegfs/tmpdir/qchem39726/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Fri Jan 29 11:19:59 2021
Q-Chem begins on Wed Feb 3 17:00:04 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39181//
Scratch files written to /mnt/beegfs/tmpdir/qchem39726//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -110,10 +110,10 @@ $end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = aug-cc-pVDZ
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_SCF_CYCLES = 200
UNRESTRICTED = TRUE
RPA = FALSE
$end
@ -136,8 +136,8 @@ $end
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
@ -155,9 +155,9 @@ $end
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 1534 shell pairs
There are 8094 function pairs ( 9178 Cartesian)
Smallest overlap matrix eigenvalue = 5.52E-04
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
@ -183,106 +183,206 @@ $end
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -152.8965266604 2.80e-03
2 -153.4464255484 2.47e-03
3 -153.3271550364 3.54e-03
4 -153.5413851567 4.08e-04
5 -153.5442068809 9.60e-05
6 -153.5446616104 5.63e-05
7 -153.5449670522 5.72e-05
8 -153.5444805457 5.50e-05
9 -153.5401877240 7.61e-05
10 -153.5403063224 7.89e-05
11 -153.5407542942 7.56e-05
12 -153.5441442714 7.43e-05
13 -153.5428666491 4.61e-05
14 -153.5419138442 5.23e-05
15 -153.5414168835 5.41e-05
16 -153.5411034620 5.36e-05
17 -153.5409391937 5.14e-05
18 -153.5409391942 5.16e-05
19 -153.5406570616 5.42e-05
20 -153.5406021806 5.29e-05
21 -153.5406092381 5.37e-05
22 -153.5404478194 5.37e-05
23 -153.5409496787 4.69e-05
24 -153.5413905150 4.68e-05
25 -153.5410431233 4.37e-05
26 -153.5403483436 4.48e-05
27 -153.5407459366 3.95e-05
28 -153.5408390176 3.90e-05
29 -153.5409376830 3.79e-05
30 -153.5410544752 3.81e-05
31 -153.5408991188 3.81e-05
32 -153.5408380010 3.83e-05
33 -153.5409934030 3.81e-05
34 -153.5409243841 3.81e-05
35 -153.5411343754 3.79e-05
36 -153.5411482958 3.80e-05
37 -153.5411646743 3.78e-05
38 -153.5418997292 4.09e-05
39 -153.5410545671 3.82e-05
40 -153.5405786880 4.10e-05
41 -153.5406423136 3.93e-05
42 -153.5408930844 3.89e-05
43 -153.5406770545 3.94e-05
44 -153.5409087474 3.88e-05
45 -153.5407029485 3.95e-05
46 -153.5409805035 3.88e-05
47 -153.5406176786 3.87e-05
48 -153.5410238566 3.87e-05
49 -153.5402676322 3.86e-05
50 -153.5413273095 3.91e-05
51 -153.5413218228 3.86e-05
52 -153.5412267024 3.87e-05
53 -153.5414766873 3.86e-05
54 -153.5423322128 4.18e-05
55 -153.5416961939 3.92e-05
56 -153.5401645053 3.89e-05
57 -153.5407804171 3.91e-05
58 -153.5419409812 4.12e-05
59 -153.5422899327 5.56e-05
60 -153.5403975214 4.52e-05
61 -153.5383601068 4.96e-05
62 -153.5402541486 4.51e-05
63 -153.5382636515 5.22e-05
64 -153.5385784274 5.16e-05
65 -153.5402580235 4.86e-05
66 -153.5400062191 4.75e-05
67 -153.5397975846 4.75e-05
68 -153.5398139045 3.97e-05
69 -153.5401916846 4.13e-05
70 -153.5405558852 3.87e-05
71 -153.5430233293 4.08e-05
72 -153.5409503432 4.67e-05
73 -153.5401795818 4.80e-05
74 -153.5402829682 4.44e-05
75 -153.5421211375 4.27e-05
76 -153.5410857404 4.26e-05
77 -153.5392801550 4.80e-05
78 -153.5395769029 4.10e-05
79 -153.5398068618 4.10e-05
80 -153.5384754880 4.17e-05
81 -153.5391948322 4.22e-05
82 -153.5399890055 4.37e-05
83 -153.5403888690 4.63e-05
84 -153.5390851914 4.65e-05
85 -153.5377596956 4.68e-05
86 -153.5385763263 4.27e-05
87 -153.5376277465 3.82e-05
88 -153.5417741600 4.15e-05
89 -153.5401316145 4.07e-05
90 -153.5395610380 4.08e-05
91 -153.5388720629 4.03e-05
92 -153.5383623520 4.06e-05
93 -153.5401463929 3.91e-05
94 -153.5416236278 3.85e-05
95 -153.5415551987 3.97e-05
96 -153.5388902682 4.01e-05
97 -153.5398270201 4.01e-05
98 -153.5466075668 3.79e-05
99 -153.5462456442 3.79e-05
100 -153.5456151364 3.81e-05
1 -152.9069661080 8.16e-04
2 -153.4726504697 6.57e-04
3 -153.2876330115 1.06e-03
4 -153.5706770808 1.09e-04
5 -153.5735259097 2.93e-05
6 -153.5739424303 1.42e-05
7 -153.5742426865 1.43e-05
8 -153.5740333874 1.40e-05
9 -153.5709303302 1.25e-05
10 -153.5708902817 1.12e-05
11 -153.5688517058 1.70e-05
12 -153.5706041762 7.46e-06
13 -153.5711289070 8.83e-06
14 -153.5718566012 1.18e-05
15 -153.5713270262 9.62e-06
16 -153.5708052182 9.31e-06
17 -153.5703770253 9.30e-06
18 -153.5702803436 9.59e-06
19 -153.5703035076 9.60e-06
20 -153.5703185386 9.44e-06
21 -153.5702147618 9.65e-06
22 -153.5702679113 9.46e-06
23 -153.5703088177 9.29e-06
24 -153.5704129608 8.85e-06
25 -153.5703105047 9.02e-06
26 -153.5701351415 9.47e-06
27 -153.5705118208 8.81e-06
28 -153.5704419358 8.91e-06
29 -153.5703753335 8.97e-06
30 -153.5700796504 9.68e-06
31 -153.5703133128 8.61e-06
32 -153.5703304175 8.43e-06
33 -153.5703571364 8.17e-06
34 -153.5702510243 8.52e-06
35 -153.5699984195 9.45e-06
36 -153.5700359563 9.16e-06
37 -153.5702274992 8.60e-06
38 -153.5713129354 8.32e-06
39 -153.5698849884 1.06e-05
40 -153.5698348970 1.09e-05
41 -153.5697714314 1.09e-05
42 -153.5698097451 1.10e-05
43 -153.5699688224 1.03e-05
44 -153.5699993579 1.01e-05
45 -153.5697210809 1.08e-05
46 -153.5696397590 1.16e-05
47 -153.5696300406 1.14e-05
48 -153.5696479396 1.16e-05
49 -153.5696689068 1.16e-05
50 -153.5694982838 1.24e-05
51 -153.5693254878 1.43e-05
52 -153.5687444894 1.72e-05
53 -153.5684216195 1.96e-05
54 -153.5713062798 9.75e-06
55 -153.5695103993 1.21e-05
56 -153.5693568875 1.17e-05
57 -153.5693210712 1.18e-05
58 -153.5695135150 9.88e-06
59 -153.5697138552 9.76e-06
60 -153.5697822578 9.35e-06
61 -153.5697951121 9.54e-06
62 -153.5697728715 9.94e-06
63 -153.5696900023 1.03e-05
64 -153.5688510734 1.39e-05
65 -153.5697065627 1.12e-05
66 -153.5698857163 1.11e-05
67 -153.5700479955 9.14e-06
68 -153.5699921653 9.80e-06
69 -153.5694161311 1.21e-05
70 -153.5708278490 8.08e-06
71 -153.5707173985 7.69e-06
72 -153.5702627750 8.23e-06
73 -153.5705101490 8.01e-06
74 -153.5706322879 7.79e-06
75 -153.5690434842 1.52e-05
76 -153.5695641663 1.18e-05
77 -153.5691172345 1.31e-05
78 -153.5687751751 1.56e-05
79 -153.5686349784 1.64e-05
80 -153.5692721044 1.31e-05
81 -153.5694992769 1.16e-05
82 -153.5694229710 1.24e-05
83 -153.5694190370 1.14e-05
84 -153.5690114752 1.30e-05
85 -153.5690930225 1.21e-05
86 -153.5691755590 1.17e-05
87 -153.5690579239 1.20e-05
88 -153.5699988112 8.38e-06
89 -153.5712486195 7.82e-06
90 -153.5703673274 8.27e-06
91 -153.5695130145 1.02e-05
92 -153.5695303945 1.00e-05
93 -153.5694154972 1.09e-05
94 -153.5692429857 1.22e-05
95 -153.5692240202 1.43e-05
96 -153.5690694656 1.36e-05
97 -153.5689387400 1.28e-05
98 -153.5696694104 9.10e-06
99 -153.5700086869 8.17e-06
100 -153.5695280851 1.01e-05
101 -153.5696821973 9.93e-06
102 -153.5694645668 9.78e-06
103 -153.5696648128 9.39e-06
104 -153.5695236567 9.92e-06
105 -153.5704409579 7.81e-06
106 -153.5701734858 7.85e-06
107 -153.5704861379 8.28e-06
108 -153.5695368602 1.04e-05
109 -153.5695944464 1.30e-05
110 -153.5698136283 1.21e-05
111 -153.5700096299 1.15e-05
112 -153.5697926952 1.27e-05
113 -153.5697851686 1.24e-05
114 -153.5698017407 1.21e-05
115 -153.5693512710 1.41e-05
116 -153.5693646620 1.31e-05
117 -153.5695424117 1.33e-05
118 -153.5694460728 1.30e-05
119 -153.5687700396 1.55e-05
120 -153.5686979195 1.56e-05
121 -153.5687990532 1.54e-05
122 -153.5690287984 1.37e-05
123 -153.5710867448 9.08e-06
124 -153.5683997425 2.02e-05
125 -153.5679417285 2.25e-05
126 -153.5676656926 2.35e-05
127 -153.5672963931 2.45e-05
128 -153.5670186915 2.36e-05
129 -153.5665507807 2.53e-05
130 -153.5671255362 2.15e-05
131 -153.5670058108 2.46e-05
132 -153.5669817390 2.52e-05
133 -153.5661681417 3.05e-05
134 -153.5667280238 2.56e-05
135 -153.5665857208 2.51e-05
136 -153.5671000959 2.24e-05
137 -153.5663587562 2.67e-05
138 -153.5705975135 8.01e-06
139 -153.5725157671 1.17e-05
140 -153.5704126350 1.02e-05
141 -153.5689887637 1.40e-05
142 -153.5694408079 1.27e-05
143 -153.5693825067 1.31e-05
144 -153.5692385116 1.42e-05
145 -153.5693961622 1.28e-05
146 -153.5694988546 1.25e-05
147 -153.5690728443 1.43e-05
148 -153.5687500973 1.69e-05
149 -153.5675987240 2.28e-05
150 -153.5671789351 2.60e-05
151 -153.5685945214 1.72e-05
152 -153.5687844259 1.59e-05
153 -153.5682697230 1.93e-05
154 -153.5686511303 1.66e-05
155 -153.5712986834 1.10e-05
156 -153.5694412948 1.13e-05
157 -153.5701667718 9.00e-06
158 -153.5701895152 8.97e-06
159 -153.5692518183 1.37e-05
160 -153.5676220311 2.21e-05
161 -153.5684288695 1.76e-05
162 -153.5684420225 1.81e-05
163 -153.5687010654 1.62e-05
164 -153.5686566663 1.59e-05
165 -153.5676648186 2.13e-05
166 -153.5680622273 1.89e-05
167 -153.5685899319 1.55e-05
168 -153.5693407531 1.10e-05
169 -153.5688931990 1.41e-05
170 -153.5694164265 1.14e-05
171 -153.5729430445 1.94e-05
172 -153.5701711609 9.10e-06
173 -153.5704020060 9.09e-06
174 -153.5700434453 9.48e-06
175 -153.5703287001 9.16e-06
176 -153.5704770830 9.26e-06
177 -153.5709608020 9.92e-06
178 -153.5701432034 9.60e-06
179 -153.5699981196 9.99e-06
180 -153.5701666808 8.89e-06
181 -153.5698250066 1.00e-05
182 -153.5708558294 8.53e-06
183 -153.5704778012 8.81e-06
184 -153.5706422038 8.78e-06
185 -153.5708492306 8.71e-06
186 -153.5711001879 9.02e-06
187 -153.5708292307 8.72e-06
188 -153.5705659626 8.48e-06
189 -153.5706410827 8.50e-06
190 -153.5706089370 8.46e-06
191 -153.5701363354 9.68e-06
192 -153.5702464604 9.21e-06
193 -153.5702373988 9.67e-06
194 -153.5702448948 9.86e-06
195 -153.5702485364 9.86e-06
196 -153.5700878280 1.02e-05
197 -153.5703244070 9.40e-06
198 -153.5701029113 1.04e-05
199 -153.5701310539 1.02e-05
200 -153.5699282357 1.10e-05
gen_scfman_exception: SCF failed to converge
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
@ -295,8 +395,8 @@ gen_scfman_exception: SCF failed to converge
Running Job 2 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.1 /mnt/beegfs/tmpdir/qchem39726/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.1 /mnt/beegfs/tmpdir/qchem39726/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -368,19 +468,18 @@ qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Fri Jan 29 11:21:19 2021
Q-Chem begins on Wed Feb 3 20:32:12 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39181//
Scratch files written to /mnt/beegfs/tmpdir/qchem39726//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
The previous job contains 0 fragments, simply inherited here
Checking the input file for inconsistencies... ...done.
@ -393,7 +492,15 @@ SF-B3LYP
$end
$molecule
read
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
@ -469,125 +576,92 @@ $end
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual).
Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397:
Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting.
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 15.1392927890 3.38e-02
2 -79.9177946669 4.97e-02
3 -82.0201472784 4.60e-02
4 -81.9905617882 5.42e-02
5 -81.6288198399 6.00e-02
6 -80.9747474946 6.03e-02
7 -80.0479912068 6.98e-02
8 -79.1984587803 7.27e-02
9 -79.3842329294 7.69e-02
10 -81.3007219733 5.71e-02
11 -82.3500534763 5.95e-02
12 -81.9386138217 5.74e-02
13 -82.3008184102 5.56e-02
14 -166.5107283252 3.58e-01
15 -111.5137712951 3.15e-01
16 -200.7783866909 5.69e-01
17 578.0071267410 8.24e-01
18 364.4395445276 8.00e-01
19 -110.0717506035 6.62e-02
20 -278.1461505296 3.94e-02
21 -110.4839486564 1.69e-01
22 -165.5286452297 7.44e-02
23 -124.0542694772 1.00e-01
24 -169.2968401877 2.73e-02
25 -405.2232883728 4.48e-01
26 -591.9933426440 6.22e-01
27 -699.6664995676 7.64e-01
28 -297.2829736874 1.80e-01
29 -455.4195905735 3.07e-01
30 -223.2881425028 3.73e-02
31 -270.0081899508 1.29e-01
32 -231.4368287738 7.65e-02
33 -165.5507261840 6.89e-03
34 -158.0459353671 4.54e-03
35 -161.1796538229 4.00e-03
36 -156.7249127364 4.18e-03
37 -158.8765758410 2.36e-03
38 -156.5445803447 2.18e-03
39 -155.4707656803 1.42e-03
40 -194.0460108636 3.99e-02
41 -196.1738099324 4.18e-02
42 -268.2439199929 1.35e-01
43 -178.4989104151 2.51e-02
44 -192.0505408529 3.87e-02
45 -191.9918501459 3.81e-02
46 -176.3177359647 2.27e-02
47 -171.4107287703 1.98e-02
48 -172.4567146555 2.08e-02
49 -174.3598016685 2.27e-02
50 -176.0049388131 2.42e-02
51 -176.0222322632 2.26e-02
52 -181.5620300672 2.83e-02
53 -152.0441702949 2.97e-03
54 -154.3096609300 1.98e-03
55 -154.2097450977 1.22e-03
56 -153.4638651678 1.68e-03
57 -153.4737110807 1.68e-03
58 -153.2992376061 1.74e-03
59 -152.9124307434 1.83e-03
60 -153.4800280243 1.48e-03
61 -151.3883783693 2.65e-03
62 -157.3674002676 7.72e-03
63 -155.4842858006 1.05e-03
64 -152.7284106810 2.05e-03
65 -151.3035353722 2.76e-03
66 -150.6969715932 3.89e-03
67 -151.7481932518 3.94e-03
68 -154.8225966252 9.93e-04
69 -154.7058134828 1.03e-03
70 -154.9328689900 8.85e-04
71 -157.1945279336 1.18e-03
72 -155.2254126706 5.74e-04
73 -156.5189682944 1.10e-03
74 -154.7208631091 6.91e-04
75 -153.4419116030 1.43e-03
76 -152.9706926131 1.68e-03
77 -154.7647729483 6.37e-04
78 -150.3979473246 3.10e-03
79 -150.3750527278 3.10e-03
80 -150.3910694228 3.18e-03
81 -154.6322564721 1.19e-03
82 -155.9229089438 1.00e-03
83 -148.9341222615 4.75e-03
84 -154.3131919861 1.48e-03
85 -153.8417966377 1.43e-03
86 -155.0594249930 9.21e-04
87 -153.6112325894 1.72e-03
88 -154.0246155763 1.41e-03
89 -154.0726628351 1.33e-03
90 -153.9503900334 1.42e-03
91 -154.4048817385 1.38e-03
92 -154.0834537839 1.52e-03
93 -154.0796551913 1.42e-03
94 -154.4945336302 1.10e-03
95 -154.1150662768 1.19e-03
96 -154.4758398748 1.06e-03
97 -153.9674222242 1.43e-03
98 -153.9407279194 1.49e-03
99 -153.9728607548 1.46e-03
100 -154.7126637479 1.05e-03
gen_scfman_exception: SCF failed to converge
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
Error in gen_scfman
Please submit a crash report at q-chem.com/reporter
1 -153.5704285338 7.42e-06
2 -153.5705430825 8.03e-06
3 -153.5705968992 7.27e-06
4 -153.5707274317 6.56e-06
5 -153.5715277528 7.04e-06
6 -153.5705023837 6.79e-06
7 -153.5703029064 6.81e-06
8 -153.5700138082 7.89e-06
9 -153.5712071698 8.64e-06
10 -153.5726009196 1.47e-05
11 -153.5738662827 2.45e-05
12 -153.5709945960 1.13e-05
13 -153.5709874762 1.13e-05
14 -153.5710435148 1.13e-05
15 -153.5710467678 1.13e-05
16 -153.5712628304 1.21e-05
17 -153.5707577653 1.01e-05
18 -153.5706107724 8.77e-06
19 -153.5703323446 9.36e-06
20 -153.5719761223 1.47e-05
21 -153.5721798800 1.51e-05
22 -153.5722887302 1.68e-05
23 -153.5706259866 9.23e-06
24 -153.5703857015 9.06e-06
25 -153.5705462771 9.02e-06
26 -153.5715971108 1.17e-05
27 -153.5714606563 1.11e-05
28 -153.5717668404 1.24e-05
29 -153.5721701898 1.47e-05
30 -153.5718606554 1.29e-05
31 -153.5713679080 1.07e-05
32 -153.5716271431 1.16e-05
33 -153.5715422006 1.12e-05
34 -153.5715723002 1.13e-05
35 -153.5708255097 8.37e-06
36 -153.5707897134 8.40e-06
37 -153.5712950950 1.01e-05
38 -153.5711309744 9.61e-06
39 -153.5713016382 1.04e-05
40 -153.5704355236 9.14e-06
41 -153.5689000757 1.47e-05
42 -153.5703349472 8.89e-06
43 -153.5703069295 8.91e-06
44 -153.5704233935 8.89e-06
45 -153.5703221102 9.01e-06
46 -153.5706265661 8.71e-06
47 -153.5705245611 8.69e-06
48 -153.5705280069 8.70e-06
49 -153.5705666195 8.69e-06
50 -153.5703698269 8.79e-06
51 -153.5707116367 8.57e-06
52 -153.5698876240 1.07e-05
53 -153.5703896567 8.84e-06
54 -153.5704337256 8.67e-06
55 -153.5702617720 9.33e-06
56 -153.5707251790 8.03e-06
57 -153.5703964504 8.44e-06
58 -153.5705068721 8.20e-06
59 -153.5704944490 8.23e-06
60 -153.5699593923 9.77e-06
61 -153.5697729488 1.05e-05
62 -153.5708151699 8.02e-06
63 -153.5701412746 9.53e-06
64 -153.5703944284 8.73e-06
65 -153.5699267410 1.13e-05
66 -153.5694833905 1.23e-05
67 -153.5697049296 1.11e-05
68 -153.5698156163 1.16e-05
69 -153.5700297104 1.02e-05
70 -153.5697986747 1.15e-05
71 -153.5703014471 9.08e-06
72 -153.5713689629 8.83e-06
73 -153.5697963014 1.08e-05
74 -153.5696470603 1.14e-05
75 -153.5698202845 1.09e-05
76 -153.5703851125 9.24e-06
77 -153.5699686340 1.10e-05
78 -153.5698070586 1.21e-05
79 -153.5697731726 1.15e-05
80 -153.5694554281 1.19e-05
81 -153.5694152117 1.18e-05
82 -153.5691783726 1.24e-05
83 -153.5693913557 1.17e-05

2
SF-TDDFT/b3lyp/q_chem
View File

@ -1,5 +1,5 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --job-name=SF-B3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem

16
SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp
View File

@ -14,6 +14,21 @@ H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
UNRESTRICTED = TRUE
$end
@@@@
$molecule
read
$end
$rem
JOBTYPE = sp
METHOD = BLYP
@ -27,5 +42,6 @@ UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
SCF_GUESS = READ
RPA = FALSE
$end

770
SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp
qchem AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/
Running Job 1 of 2 AVQZ/CBD_sf_td_blyp_avqz.inp
qchem AVQZ/CBD_sf_td_blyp_avqz.inp_35793.0 /mnt/beegfs/tmpdir/qchem35793/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_35793.0 /mnt/beegfs/tmpdir/qchem35793/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Sun Jan 24 16:02:24 2021
Q-Chem begins on Wed Feb 3 08:19:42 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem30144//
Scratch files written to /mnt/beegfs/tmpdir/qchem35793//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -113,15 +113,9 @@ METHOD = BLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
@ -206,130 +200,11 @@ $end
18 -153.6093763595 1.94e-09
19 -153.6093766246 1.09e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 379.13s wall 379.00s
SCF time: CPU 382.06s wall 382.00s
<S^2> = 2.186755313
SCF energy in the final basis set = -153.6093766246
Total energy in the final basis set = -153.6093766246
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.8664
Total energy for state 1: -153.57753874 au
<S**2> : 2.1284
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 0.8832
Total energy for state 2: -153.57691930 au
<S**2> : 1.1552
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.0115
Total energy for state 3: -153.57220622 au
<S**2> : 1.1655
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.0283
Total energy for state 4: -153.57158678 au
<S**2> : 0.1924
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 1.3724
Total energy for state 5: -153.55894301 au
<S**2> : 1.1536
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 1.3974
Total energy for state 6: -153.55802252 au
<S**2> : 1.1655
D( 13) --> S( 1) amplitude = 1.0000
Excited state 7: excitation energy (eV) = 1.4143
Total energy for state 7: -153.55740308 au
<S**2> : 1.1868
D( 13) --> S( 2) amplitude = 1.0000
Excited state 8: excitation energy (eV) = 1.4247
Total energy for state 8: -153.55702032 au
<S**2> : 2.1645
D( 12) --> S( 1) amplitude = 1.0000
Excited state 9: excitation energy (eV) = 1.4415
Total energy for state 9: -153.55640088 au
<S**2> : 1.1914
D( 12) --> S( 2) amplitude = 1.0000
Excited state 10: excitation energy (eV) = 1.4479
Total energy for state 10: -153.55616547 au
<S**2> : 2.1118
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 1.5175
Total energy for state 11: -153.55361049 au
<S**2> : 1.1868
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 1.5222
Total energy for state 12: -153.55343618 au
<S**2> : 2.1073
D( 11) --> S( 1) amplitude = 1.0000
Excited state 13: excitation energy (eV) = 1.5391
Total energy for state 13: -153.55281674 au
<S**2> : 1.1342
D( 11) --> S( 2) amplitude = 1.0000
Excited state 14: excitation energy (eV) = 1.5931
Total energy for state 14: -153.55083295 au
<S**2> : 1.1489
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 1.7810
Total energy for state 15: -153.54392583 au
<S**2> : 2.1496
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 1.9034
Total energy for state 16: -153.53942679 au
<S**2> : 0.1907
D( 13) --> V( 1) amplitude = 1.0000
Excited state 17: excitation energy (eV) = 1.9261
Total energy for state 17: -153.53859331 au
<S**2> : 1.1868
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 1.9307
Total energy for state 18: -153.53842459 au
<S**2> : 1.1898
D( 12) --> V( 1) amplitude = 1.0000
Excited state 19: excitation energy (eV) = 1.9790
Total energy for state 19: -153.53664925 au
<S**2> : 1.1489
D( 13) --> V( 2) amplitude = 1.0000
Excited state 20: excitation energy (eV) = 2.0045
Total energy for state 20: -153.53571341 au
<S**2> : 2.1386
D( 10) --> S( 1) amplitude = 1.0000
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.88s
System time 0.00s
Wall time 2.23s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
@ -639,10 +514,635 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2416:08:492021SunJan2416:08:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedFeb308:26:072021WedFeb308:26:072021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
Total job time: 384.61s(wall), 383.60s(cpu)
Sun Jan 24 16:08:49 2021
Total job time: 385.53s(wall), 384.64s(cpu)
Wed Feb 3 08:26:07 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Running Job 2 of 2 AVQZ/CBD_sf_td_blyp_avqz.inp
qchem AVQZ/CBD_sf_td_blyp_avqz.inp_35793.1 /mnt/beegfs/tmpdir/qchem35793/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_35793.1 /mnt/beegfs/tmpdir/qchem35793/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Wed Feb 3 08:26:07 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem35793//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
The previous job contains 0 fragments, simply inherited here
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
read
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
SCF_GUESS = READ
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Guess MOs from SCF MO coefficient file
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: B88 Correlation: LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -153.6093766219 6.49e-11
2 -153.6093766352 2.37e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 40.97s wall 41.00s
<S^2> = 2.186755496
SCF energy in the final basis set = -153.6093766352
Total energy in the final basis set = -153.6093766352
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.8664
Total energy for state 1: -153.57753878 au
<S**2> : 2.1284
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 0.8832
Total energy for state 2: -153.57691934 au
<S**2> : 1.1552
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.0115
Total energy for state 3: -153.57220622 au
<S**2> : 1.1655
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.0283
Total energy for state 4: -153.57158679 au
<S**2> : 0.1924
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 1.3724
Total energy for state 5: -153.55894306 au
<S**2> : 1.1536
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 1.3974
Total energy for state 6: -153.55802252 au
<S**2> : 1.1655
D( 13) --> S( 1) amplitude = 1.0000
Excited state 7: excitation energy (eV) = 1.4143
Total energy for state 7: -153.55740309 au
<S**2> : 1.1868
D( 13) --> S( 2) amplitude = 1.0000
Excited state 8: excitation energy (eV) = 1.4247
Total energy for state 8: -153.55702032 au
<S**2> : 2.1645
D( 12) --> S( 1) amplitude = 1.0000
Excited state 9: excitation energy (eV) = 1.4415
Total energy for state 9: -153.55640089 au
<S**2> : 1.1914
D( 12) --> S( 2) amplitude = 1.0000
Excited state 10: excitation energy (eV) = 1.4479
Total energy for state 10: -153.55616551 au
<S**2> : 2.1118
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 1.5175
Total energy for state 11: -153.55361050 au
<S**2> : 1.1868
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 1.5222
Total energy for state 12: -153.55343621 au
<S**2> : 2.1073
D( 11) --> S( 1) amplitude = 1.0000
Excited state 13: excitation energy (eV) = 1.5391
Total energy for state 13: -153.55281677 au
<S**2> : 1.1342
D( 11) --> S( 2) amplitude = 1.0000
Excited state 14: excitation energy (eV) = 1.5931
Total energy for state 14: -153.55083296 au
<S**2> : 1.1489
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 1.7810
Total energy for state 15: -153.54392587 au
<S**2> : 2.1496
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 1.9034
Total energy for state 16: -153.53942680 au
<S**2> : 0.1907
D( 13) --> V( 1) amplitude = 1.0000
Excited state 17: excitation energy (eV) = 1.9261
Total energy for state 17: -153.53859332 au
<S**2> : 1.1868
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 1.9307
Total energy for state 18: -153.53842460 au
<S**2> : 1.1898
D( 12) --> V( 1) amplitude = 1.0000
Excited state 19: excitation energy (eV) = 1.9790
Total energy for state 19: -153.53664925 au
<S**2> : 1.1489
D( 13) --> V( 2) amplitude = 1.0000
Excited state 20: excitation energy (eV) = 2.0045
Total energy for state 20: -153.53571343 au
<S**2> : 2.1386
D( 10) --> S( 1) amplitude = 1.0000
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.88s
System time 0.00s
Wall time 2.14s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.095 -10.095 -10.095 -10.095 -0.560 -0.543 -0.521 -0.505
1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
-0.288 -0.273 -0.255 -0.251 -0.250 -0.236 -0.231
3 Ag 3 B3u 3 B2u 4 Ag 1 B1u 1 B2g 3 B1g
-- Virtual --
-0.222 -0.211 -0.208 -0.185 -0.155 -0.146 -0.129 -0.111
1 B3g 1 Au 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
-0.100 0.003 0.013 0.014 0.025 0.025 0.036 0.043
5 B1g 6 Ag 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 2 B2g
0.045 0.045 0.046 0.049 0.061 0.080 0.089 0.092
2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 8 B3u 9 Ag
0.097 0.102 0.109 0.138 0.143 0.144 0.145 0.147
8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 4 B1u 3 B3g 3 B2g
0.158 0.163 0.163 0.167 0.190 0.190 0.197 0.200
10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 5 B1u
0.204 0.208 0.208 0.209 0.210 0.215 0.219 0.229
3 Au 4 B3g 12 Ag 4 B2g 10 B1g 12 B2u 11 B1g 12 B3u
0.233 0.253 0.267 0.285 0.290 0.293 0.295 0.298
13 Ag 4 Au 14 Ag 6 B1u 5 Au 13 B2u 5 B2g 13 B3u
0.299 0.299 0.313 0.325 0.331 0.332 0.336 0.366
5 B3g 12 B1g 6 B2g 15 Ag 14 B3u 13 B1g 6 B3g 14 B2u
0.388 0.391 0.405 0.406 0.432 0.452 0.465 0.465
14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g 16 B2u 16 B3u
0.465 0.485 0.493 0.494 0.496 0.499 0.500 0.514
18 Ag 16 B1g 7 B1u 6 Au 17 B2u 17 B3u 8 B1u 19 Ag
0.518 0.530 0.540 0.544 0.550 0.551 0.556 0.558
18 B2u 18 B3u 19 B2u 7 B2g 20 Ag 19 B3u 7 B3g 9 B1u
0.558 0.570 0.572 0.591 0.592 0.611 0.614 0.615
17 B1g 10 B1u 21 Ag 8 B3g 8 B2g 9 B2g 7 Au 22 Ag
0.616 0.632 0.633 0.635 0.640 0.644 0.647 0.647
9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 20 B3u 10 B2g
0.666 0.668 0.668 0.670 0.695 0.695 0.697 0.698
10 B3g 21 B3u 21 B2u 9 Au 22 B3u 10 Au 12 B1u 19 B1g
0.698 0.707 0.726 0.730 0.738 0.746 0.746 0.757
24 Ag 23 B3u 22 B2u 20 B1g 21 B1g 25 Ag 11 B2g 11 B3g
0.757 0.775 0.776 0.785 0.787 0.802 0.807 0.816
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 13 B1u
0.817 0.833 0.841 0.849 0.864 0.877 0.879 0.906
25 B3u 23 B1g 27 Ag 25 B2u 11 Au 24 B1g 26 B3u 26 B2u
0.922 0.932 0.952 0.955 0.961 0.974 0.978 1.019
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 27 B3u 25 B1g 13 B3g
1.032 1.074 1.084 1.103 1.115 1.115 1.120 1.127
26 B1g 13 Au 28 B3u 14 B2g 27 B1g 14 B3g 29 Ag 28 B2u
1.199 1.210 1.243 1.243 1.251 1.253 1.265 1.279
30 Ag 15 B1u 29 B2u 29 B3u 15 B2g 28 B1g 15 B3g 30 B2u
1.284 1.296 1.326 1.326 1.375 1.382 1.399 1.407
14 Au 30 B3u 29 B1g 31 Ag 15 Au 30 B1g 31 B3u 16 B1u
1.410 1.415 1.425 1.429 1.448 1.448 1.466 1.466
32 Ag 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 31 B1g 16 Au
1.470 1.489 1.498 1.527 1.536 1.544 1.607 1.611
32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 34 B3u 35 Ag
1.620 1.622 1.642 1.679 1.687 1.708 1.710 1.730
17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 36 Ag 35 B2u
1.737 1.739 1.752 1.757 1.761 1.771 1.776 1.791
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 35 B1g
1.792 1.797 1.797 1.800 1.802 1.812 1.829 1.832
36 B2u 18 Au 38 Ag 37 B2u 20 B1u 37 B3u 19 B2g 38 B3u
1.833 1.848 1.872 1.875 1.875 1.886 1.889 1.899
39 Ag 21 B1u 36 B1g 19 B3g 37 B1g 22 B1u 40 Ag 20 B2g
1.906 1.908 1.915 1.927 1.931 1.950 1.976 1.979
38 B2u 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
1.980 1.984 2.003 2.013 2.014 2.024 2.033 2.042
39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 23 B2g
2.042 2.055 2.061 2.062 2.065 2.066 2.068 2.091
24 B1u 38 B1g 41 B3u 42 B3u 40 B2u 45 Ag 22 B3g 43 B3u
2.093 2.097 2.100 2.102 2.111 2.118 2.120 2.142
23 B3g 25 B1u 39 B1g 21 Au 41 B2u 40 B1g 42 B2u 44 B3u
2.147 2.165 2.170 2.171 2.175 2.187 2.188 2.199
24 B2g 46 Ag 22 Au 43 B2u 41 B1g 24 B3g 26 B1u 47 Ag
2.200 2.203 2.213 2.231 2.238 2.246 2.254 2.268
44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
2.275 2.278 2.283 2.297 2.307 2.321 2.326 2.337
43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
2.348 2.357 2.359 2.370 2.384 2.387 2.393 2.396
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
2.406 2.435 2.440 2.448 2.458 2.484 2.515 2.552
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
2.552 2.582 2.590 2.601 2.603 2.607 2.621 2.642
29 B2g 28 B3g 27 Au 49 B2u 49 B3u 48 B1g 51 Ag 49 B1g
2.654 2.654 2.691 2.748 2.768 2.802 2.819 2.825
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
2.853 2.862 2.886 2.899 2.906 2.949 2.963 2.965
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 52 B1g 53 Ag
2.998 3.005 3.012 3.047 3.091 3.117 3.217 3.234
53 B3u 30 B3g 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.313 3.350 3.398 3.425 3.653 5.156 5.180 5.201
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.263 5.286 5.389 5.421 5.449 5.459 5.506 5.516
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
5.522 5.538 5.545 5.549 5.554 5.554 5.588 5.592
58 Ag 57 B3u 56 B1g 32 B2g 58 B3u 57 B2u 59 Ag 58 B2u
5.613 5.614 5.617 5.627 5.629 5.641 5.644 5.659
60 Ag 57 B1g 34 B1u 32 Au 33 B3g 33 B2g 59 B3u 35 B1u
5.660 5.667 5.687 5.692 5.694 5.697 5.710 5.742
60 B3u 58 B1g 33 Au 59 B2u 61 Ag 34 B3g 34 B2g 60 B2u
5.743 5.745 5.766 5.768 5.796 5.806 5.844 5.850
35 B2g 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
5.863 5.904 5.921 5.927 5.931 5.934 5.939 5.973
61 B3u 63 Ag 62 B2u 36 B2g 36 B3g 35 Au 37 B1u 62 B3u
5.984 5.991 5.994 6.017 6.017 6.026 6.027 6.030
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 37 B3g 38 B2g 63 B3u
6.037 6.049 6.054 6.059 6.071 6.072 6.083 6.086
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
6.096 6.098 6.115 6.116 6.129 6.142 6.150 6.151
38 Au 40 B1u 64 B2u 66 Ag 65 B2u 63 B1g 39 B3g 40 B2g
6.166 6.183 6.219 6.226 6.246 6.247 6.250 6.265
65 B3u 64 B1g 39 Au 66 B3u 67 Ag 65 B1g 40 B3g 41 B1u
6.265 6.266 6.267 6.269 6.272 6.273 6.274 6.282
68 Ag 66 B2u 67 B3u 41 B2g 68 B3u 40 Au 67 B2u 66 B1g
6.288 6.297 6.302 6.317 6.326 6.345 6.355 6.357
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 69 B2u 70 Ag
6.361 6.364 6.371 6.380 6.403 6.422 6.427 6.443
69 B3u 42 B2g 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
6.458 6.464 6.473 6.506 6.513 6.530 6.560 6.566
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 70 B1g 71 B2u
6.567 6.689 6.751 6.756 6.782 6.815 6.839 6.854
72 Ag 72 B3u 72 B2u 71 B1g 73 Ag 72 B1g 73 B3u 73 B2u
7.007 7.225 7.271 7.275 7.308 7.676 7.735 7.745
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
7.747 7.796 7.816 7.823 7.901 8.048 8.061 8.061
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
8.062 8.072 8.079 8.087 8.131 8.133 8.174 8.193
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
8.227 8.251 8.260 8.269 8.280 8.300 8.301 8.332
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
8.384 8.863 8.868 8.877 8.996 19.889 20.015 20.163
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
20.274
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.085 -10.085 -10.085 -10.085 -0.528 -0.509 -0.487 -0.470
1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
-0.286 -0.273 -0.259 -0.243 -0.239
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.199 -0.198 -0.181 -0.178 -0.166 -0.154 -0.151 -0.140
4 B3u 1 B1u 1 B2g 4 B2u 1 B3g 5 Ag 1 Au 4 B1g
-0.126 -0.102 -0.087 0.002 0.011 0.012 0.023 0.032
5 B3u 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u
0.035 0.045 0.046 0.047 0.048 0.053 0.061 0.078
7 Ag 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.091 0.092 0.097 0.099 0.109 0.138 0.141 0.143
8 B3u 9 Ag 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g
0.147 0.148 0.155 0.160 0.163 0.164 0.191 0.192
3 B2g 4 B1u 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u
0.194 0.201 0.207 0.208 0.209 0.212 0.212 0.215
11 Ag 3 Au 5 B1u 10 B1g 12 Ag 12 B2u 4 B3g 4 B2g
0.218 0.227 0.234 0.261 0.274 0.292 0.296 0.298
11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 12 B1g 13 B2u
0.300 0.302 0.302 0.304 0.331 0.332 0.332 0.335
6 B1u 5 B2g 13 B3u 5 B3g 13 B1g 6 B2g 15 Ag 14 B3u
0.349 0.367 0.396 0.396 0.399 0.404 0.427 0.450
6 B3g 14 B2u 16 Ag 14 B1g 17 Ag 15 B2u 15 B3u 15 B1g
0.464 0.467 0.467 0.482 0.499 0.499 0.501 0.509
18 Ag 16 B2u 16 B3u 16 B1g 17 B2u 7 B1u 17 B3u 8 B1u
0.511 0.519 0.521 0.536 0.537 0.547 0.551 0.554
6 Au 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 19 B3u 20 Ag
0.555 0.559 0.559 0.572 0.573 0.585 0.589 0.611
7 B3g 17 B1g 9 B1u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au
0.620 0.620 0.627 0.630 0.633 0.637 0.643 0.643
22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g
0.651 0.657 0.667 0.667 0.673 0.674 0.692 0.693
20 B3u 10 B2g 21 B2u 21 B3u 9 Au 10 B3g 19 B1g 24 Ag
0.699 0.700 0.701 0.718 0.735 0.740 0.744 0.746
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g
0.747 0.760 0.762 0.774 0.777 0.784 0.797 0.809
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
0.813 0.819 0.824 0.835 0.847 0.855 0.870 0.880
22 B1g 25 B3u 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u
0.883 0.904 0.923 0.946 0.958 0.959 0.967 0.972
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 27 B3u
0.978 1.035 1.037 1.090 1.096 1.110 1.119 1.120
25 B1g 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag
1.125 1.136 1.194 1.244 1.244 1.248 1.257 1.272
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u
1.289 1.292 1.293 1.305 1.329 1.335 1.386 1.395
15 B2g 30 B3u 14 Au 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u
1.401 1.407 1.407 1.408 1.418 1.423 1.445 1.446
16 B1u 32 Ag 15 Au 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag
1.459 1.463 1.472 1.495 1.495 1.526 1.538 1.543
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag
1.609 1.610 1.619 1.623 1.645 1.691 1.702 1.708
35 Ag 34 B3u 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au
1.723 1.728 1.735 1.750 1.759 1.761 1.765 1.776
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 19 B1u 18 B2g 36 B3u
1.786 1.788 1.795 1.796 1.800 1.803 1.816 1.823
37 Ag 36 B2u 35 B1g 18 Au 38 Ag 37 B2u 37 B3u 20 B1u
1.840 1.846 1.849 1.868 1.870 1.875 1.891 1.894
38 B3u 19 B2g 39 Ag 36 B1g 21 B1u 37 B1g 40 Ag 19 B3g
1.916 1.919 1.920 1.931 1.941 1.952 1.960 1.980
22 B1u 41 Ag 38 B2u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.000 2.003 2.005 2.009 2.010 2.023 2.028 2.039
39 B3u 21 B3g 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g
2.047 2.053 2.064 2.069 2.072 2.075 2.078 2.080
24 B1u 44 Ag 23 B2g 38 B1g 40 B2u 22 B3g 41 B3u 45 Ag
2.083 2.096 2.113 2.118 2.119 2.124 2.128 2.131
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u
2.136 2.154 2.154 2.169 2.174 2.194 2.194 2.196
40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g
2.201 2.202 2.204 2.216 2.232 2.236 2.237 2.252
47 Ag 26 B1u 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g
2.256 2.267 2.273 2.281 2.282 2.287 2.289 2.320
45 B3u 45 B2u 26 B2g 46 B3u 43 B1g 48 Ag 24 Au 47 B3u
2.328 2.342 2.368 2.369 2.370 2.380 2.383 2.388
26 B3g 25 Au 28 B1u 26 Au 46 B2u 44 B1g 27 B2g 47 B2u
2.389 2.401 2.416 2.437 2.438 2.443 2.450 2.477
48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 48 B2u 46 B1g 47 B1g
2.525 2.545 2.551 2.568 2.604 2.607 2.608 2.609
28 B2g 29 B2g 50 Ag 28 B3g 49 B2u 51 Ag 49 B3u 27 Au
2.609 2.637 2.642 2.664 2.681 2.748 2.787 2.794
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
2.831 2.847 2.855 2.860 2.883 2.902 2.904 2.970
52 Ag 29 Au 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 53 Ag
2.974 2.985 2.991 3.002 3.007 3.039 3.098 3.117
52 B3u 52 B1g 53 B3u 53 B2u 30 B3g 54 Ag 30 Au 54 B3u
3.210 3.231 3.302 3.342 3.399 3.420 3.653 5.202
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.226 5.247 5.277 5.333 5.404 5.450 5.487 5.495
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
5.549 5.550 5.554 5.563 5.565 5.580 5.584 5.590
32 B3g 33 B1u 58 Ag 56 B1g 57 B3u 57 B2u 32 B2g 58 B3u
5.627 5.629 5.647 5.651 5.663 5.666 5.669 5.683
58 B2u 59 Ag 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 59 B3u
5.690 5.695 5.699 5.700 5.713 5.733 5.734 5.737
33 B2g 35 B1u 58 B1g 60 B3u 61 Ag 33 Au 34 B3g 59 B2u
5.748 5.773 5.775 5.787 5.803 5.806 5.817 5.843
34 B2g 60 B2u 35 B2g 59 B1g 60 B1g 35 B3g 62 Ag 34 Au
5.866 5.891 5.898 5.940 5.952 5.964 5.978 5.979
61 B2u 61 B3u 36 B1u 63 Ag 62 B2u 35 Au 36 B3g 36 B2g
5.997 6.003 6.018 6.036 6.038 6.058 6.060 6.066
37 B1u 62 B3u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
6.073 6.078 6.085 6.087 6.094 6.097 6.100 6.116
37 B3g 38 B2g 64 B3u 36 Au 62 B1g 39 B1u 65 Ag 38 B3g
6.124 6.128 6.129 6.133 6.134 6.147 6.151 6.160
66 Ag 39 B2g 37 Au 64 B2u 38 Au 40 B1u 63 B1g 65 B2u
6.174 6.194 6.195 6.206 6.230 6.230 6.232 6.234
65 B3u 40 B2g 39 B3g 64 B1g 67 Ag 41 B1u 40 B3g 66 B3u
6.235 6.237 6.245 6.247 6.250 6.252 6.256 6.262
41 B2g 66 B2u 67 B3u 39 Au 40 Au 65 B1g 68 Ag 66 B1g
6.273 6.277 6.312 6.316 6.320 6.320 6.333 6.335
68 B3u 67 B2u 42 B1u 41 B3g 69 Ag 67 B1g 42 B2g 68 B2u
6.335 6.338 6.342 6.342 6.355 6.369 6.377 6.399
69 B3u 70 Ag 41 Au 42 B3g 69 B2u 70 B2u 42 Au 43 B1u
6.403 6.436 6.443 6.462 6.464 6.502 6.508 6.521
68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au
6.556 6.579 6.579 6.699 6.763 6.765 6.768 6.833
71 B2u 70 B1g 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g
6.836 6.851 7.011 7.165 7.209 7.213 7.246 7.624
73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
7.683 7.693 7.695 7.744 7.764 7.771 7.850 8.000
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.013 8.014 8.014 8.025 8.032 8.039 8.083 8.087
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.128 8.148 8.182 8.207 8.214 8.224 8.237 8.255
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
8.256 8.287 8.340 8.821 8.826 8.835 8.955 19.905
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
20.031 20.180 20.291
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.004589 0.710971
2 C 0.004589 0.710971
3 C 0.004589 0.710971
4 C 0.004589 0.710971
5 H -0.004589 -0.210971
6 H -0.004589 -0.210971
7 H -0.004589 -0.210971
8 H -0.004589 -0.210971
--------------------------------------------------------
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 -33.4380 XY 0.0000 YY -32.8250
XZ -0.0000 YZ -0.0000 ZZ -30.1991
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 -696.2976 XXXY 0.0000 XXYY -206.9603
XYYY 0.0000 YYYY -553.8397 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5747
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedFeb308:26:552021WedFeb308:26:552021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
Total job time: 47.33s(wall), 45.39s(cpu)
Wed Feb 3 08:26:55 2021
*************************************************************
* *

6
SF-TDDFT/blyp/q_chem
View File

@ -1,11 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --job-name=SF-BLYP
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp 6-31+G_d/CBD_sf_td_blyp_6_31G_d.log
qchem AVQZ/CBD_sf_td_blyp_avqz.inp AVQZ/CBD_sf_td_blyp_avqz.log

31
SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0
View File

@ -1,31 +0,0 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

480
SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log
View File

@ -232,3 +232,483 @@ $end
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.007391 0.000487
2 0 20 0.002985 0.000301
3 0 20 0.001107 0.000160
4 0 20 0.001620 0.000396
5 1 19 0.001921 0.000783
6 5 15 0.000845 0.000408
7 10 10 0.000196 0.000104
8 15 5 0.000036 0.000017
9 19 1 0.000009 0.000003
10 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.0954
Total energy for state 1: -153.39123154 au
<S**2> : 2.0782
S( 2) --> S( 1) amplitude = 0.9795 alpha
Excited state 2: excitation energy (eV) = 0.4950
Total energy for state 2: -153.37654519 au
<S**2> : 1.1024
S( 1) --> S( 1) amplitude = 0.9888 alpha
Excited state 3: excitation energy (eV) = 0.5169
Total energy for state 3: -153.37574223 au
<S**2> : 0.1307
D( 13) --> V( 2) amplitude = -0.5516
S( 1) --> V( 1) amplitude = 0.8187 alpha
Excited state 4: excitation energy (eV) = 0.6193
Total energy for state 4: -153.37197819 au
<S**2> : 2.0898
D( 13) --> V( 1) amplitude = 0.7122
S( 1) --> V( 2) amplitude = -0.6917 alpha
Excited state 5: excitation energy (eV) = 1.0006
Total energy for state 5: -153.35796758 au
<S**2> : 1.0946
D( 13) --> V( 7) amplitude = 0.4290
S( 1) --> S( 2) amplitude = 0.8708 alpha
S( 1) --> V( 8) amplitude = -0.1870 alpha
Excited state 6: excitation energy (eV) = 1.0206
Total energy for state 6: -153.35723237 au
<S**2> : 1.1025
D( 13) --> S( 1) amplitude = 0.9879
Excited state 7: excitation energy (eV) = 1.1606
Total energy for state 7: -153.35208772 au
<S**2> : 1.1230
S( 2) --> V( 1) amplitude = 0.9863 alpha
Excited state 8: excitation energy (eV) = 1.2568
Total energy for state 8: -153.34855258 au
<S**2> : 1.0979
D( 13) --> S( 2) amplitude = 0.7938
D( 13) --> V( 8) amplitude = -0.1785
S( 1) --> V( 7) amplitude = 0.5521 alpha
Excited state 9: excitation energy (eV) = 1.2668
Total energy for state 9: -153.34818300 au
<S**2> : 2.0733
S( 2) --> S( 2) amplitude = 0.9600 alpha
S( 2) --> V( 8) amplitude = -0.1809 alpha
Excited state 10: excitation energy (eV) = 1.5410
Total energy for state 10: -153.33810822 au
<S**2> : 1.1077
D( 13) --> V( 5) amplitude = 0.5741
S( 1) --> V( 4) amplitude = 0.8069 alpha
Excited state 11: excitation energy (eV) = 1.6309
Total energy for state 11: -153.33480463 au
<S**2> : 1.1661
D( 12) --> S( 1) amplitude = -0.2193
D( 13) --> V( 4) amplitude = -0.6711
S( 1) --> V( 5) amplitude = -0.6866 alpha
Excited state 12: excitation energy (eV) = 1.6893
Total energy for state 12: -153.33265801 au
<S**2> : 2.0322
D( 11) --> V( 3) amplitude = -0.1675
D( 12) --> S( 1) amplitude = 0.9093
S( 1) --> V( 5) amplitude = -0.1512 alpha
Excited state 13: excitation energy (eV) = 1.7865
Total energy for state 13: -153.32908549 au
<S**2> : 1.1153
S( 2) --> V( 2) amplitude = 0.9832 alpha
Excited state 14: excitation energy (eV) = 1.8768
Total energy for state 14: -153.32576658 au
<S**2> : 1.2858
D( 9) --> V( 5) amplitude = -0.2708
D( 10) --> V( 4) amplitude = -0.3302
D( 11) --> V( 2) amplitude = 0.4917
D( 12) --> V( 1) amplitude = 0.7389
Excited state 15: excitation energy (eV) = 1.9192
Total energy for state 15: -153.32420973 au
<S**2> : 1.4118
D( 9) --> V( 4) amplitude = 0.2766
D( 10) --> V( 5) amplitude = 0.2504
D( 11) --> V( 1) amplitude = 0.5979
D( 12) --> V( 2) amplitude = 0.5522
S( 2) --> V( 4) amplitude = 0.4284 alpha
Excited state 16: excitation energy (eV) = 2.0746
Total energy for state 16: -153.31849637 au
<S**2> : 2.0670
D( 9) --> V( 9) amplitude = -0.1787
D( 10) --> V( 8) amplitude = -0.1896
D( 11) --> S( 1) amplitude = 0.8211
D( 12) --> V( 3) amplitude = -0.3532
S( 2) --> V( 7) amplitude = 0.2787 alpha
Excited state 17: excitation energy (eV) = 2.1624
Total energy for state 17: -153.31527099 au
<S**2> : 2.0601
D( 9) --> S( 1) amplitude = -0.1956
D( 9) --> V( 6) amplitude = 0.2566
D( 10) --> V( 3) amplitude = 0.2817
D( 11) --> V( 7) amplitude = -0.3803
D( 12) --> S( 2) amplitude = 0.7901
Excited state 18: excitation energy (eV) = 2.2080
Total energy for state 18: -153.31359500 au
<S**2> : 1.5711
D( 9) --> V( 2) amplitude = 0.4232
D( 10) --> V( 1) amplitude = -0.5659
D( 11) --> V( 5) amplitude = -0.4110
D( 12) --> V( 4) amplitude = 0.5618
Excited state 19: excitation energy (eV) = 2.2794
Total energy for state 19: -153.31097149 au
<S**2> : 1.5596
D( 9) --> V( 1) amplitude = 0.5160
D( 10) --> V( 2) amplitude = -0.4937
D( 11) --> V( 4) amplitude = 0.4799
D( 12) --> V( 5) amplitude = -0.4933
Excited state 20: excitation energy (eV) = 2.3229
Total energy for state 20: -153.30937211 au
<S**2> : 1.9769
D( 9) --> V( 4) amplitude = -0.1850
D( 10) --> V( 5) amplitude = -0.2315
D( 11) --> V( 1) amplitude = -0.1832
D( 12) --> V( 2) amplitude = -0.2909
S( 2) --> V( 4) amplitude = 0.8826 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 13313.21s
System time 0.00s
Wall time 13331.03s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.484 -10.484 -10.484 -10.484 -0.753 -0.730 -0.699 -0.674
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.418 -0.401 -0.380 -0.353 -0.353 -0.334 -0.323
3 Ag 3 B3u 3 B2u 3 B1g 1 B1u 1 B2g 4 Ag
-- Virtual --
-0.131 -0.125 -0.115 -0.091 -0.060 -0.020 -0.020 0.007
1 B3g 4 B3u 1 Au 4 B2u 5 Ag 5 B3u 4 B1g 5 B2u
0.022 0.040 0.048 0.050 0.060 0.075 0.088 0.090
5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u
0.094 0.094 0.094 0.110 0.114 0.132 0.142 0.148
7 B3u 2 B3g 2 B2g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
0.148 0.155 0.187 0.191 0.197 0.219 0.219 0.222
8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g
0.225 0.230 0.232 0.233 0.256 0.260 0.267 0.269
10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 10 B1g
0.271 0.278 0.279 0.281 0.283 0.284 0.289 0.299
3 Au 12 Ag 4 B3g 5 B1u 12 B2u 4 B2g 11 B1g 12 B3u
0.313 0.334 0.366 0.368 0.374 0.375 0.378 0.381
13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 13 B3u 5 B2g
0.382 0.382 0.405 0.409 0.419 0.420 0.436 0.450
5 B3g 6 B1u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u
0.472 0.493 0.498 0.499 0.521 0.541 0.566 0.569
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u
0.569 0.580 0.593 0.601 0.602 0.606 0.606 0.621
16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag
0.624 0.639 0.639 0.650 0.653 0.657 0.657 0.658
18 B2u 18 B3u 19 B2u 7 B2g 17 B1g 7 B3g 9 B1u 20 Ag
0.658 0.672 0.675 0.691 0.693 0.712 0.716 0.717
19 B3u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au 22 Ag 9 B2g
0.725 0.736 0.742 0.749 0.752 0.754 0.759 0.762
9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g 10 B2g 20 B3u
0.763 0.765 0.776 0.777 0.797 0.799 0.801 0.803
21 B2u 21 B3u 9 Au 10 B3g 10 Au 24 Ag 12 B1u 22 B3u
0.804 0.823 0.836 0.836 0.840 0.851 0.854 0.864
19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g
0.867 0.882 0.883 0.889 0.903 0.916 0.924 0.930
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u
0.931 0.933 0.965 0.971 0.981 0.996 0.999 1.014
13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u
1.040 1.057 1.069 1.075 1.080 1.087 1.099 1.142
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g
1.154 1.200 1.218 1.226 1.232 1.241 1.257 1.258
26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u
1.318 1.366 1.367 1.371 1.387 1.402 1.408 1.410
30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u 14 Au 15 B2g
1.422 1.427 1.462 1.464 1.513 1.526 1.526 1.531
30 B3u 15 B3g 29 B1g 31 Ag 30 B1g 16 B1u 31 B3u 15 Au
1.534 1.543 1.547 1.552 1.577 1.582 1.586 1.589
31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g
1.611 1.637 1.648 1.651 1.675 1.677 1.745 1.748
32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u 17 B2g 34 B3u
1.748 1.748 1.783 1.816 1.832 1.840 1.851 1.873
35 Ag 17 B3g 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u
1.875 1.881 1.885 1.888 1.893 1.910 1.917 1.920
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 36 B2u
1.925 1.932 1.939 1.942 1.947 1.947 1.969 1.971
18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u
1.980 1.995 2.005 2.009 2.016 2.025 2.043 2.047
39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u
2.053 2.054 2.067 2.080 2.084 2.106 2.128 2.131
41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 39 B3u 21 B3g
2.135 2.137 2.150 2.151 2.158 2.171 2.181 2.186
39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 24 B1u 44 Ag
2.191 2.198 2.206 2.208 2.210 2.211 2.217 2.233
23 B2g 38 B1g 45 Ag 22 B3g 41 B3u 40 B2u 42 B3u 43 B3u
2.240 2.243 2.248 2.253 2.258 2.268 2.274 2.285
23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g
2.292 2.306 2.309 2.322 2.325 2.332 2.335 2.344
44 B3u 46 Ag 43 B2u 22 Au 41 B1g 24 B3g 26 B1u 47 Ag
2.351 2.351 2.363 2.374 2.375 2.388 2.402 2.412
25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
2.415 2.417 2.424 2.435 2.439 2.467 2.469 2.479
26 B2g 43 B1g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
2.499 2.504 2.510 2.514 2.527 2.529 2.537 2.539
26 Au 28 B1u 46 B2u 27 B2g 44 B1g 47 B2u 48 B3u 27 B3g
2.554 2.583 2.584 2.597 2.604 2.619 2.664 2.693
45 B1g 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g 28 B2g 29 B2g
2.698 2.723 2.740 2.740 2.753 2.762 2.763 2.791
50 Ag 28 B3g 27 Au 49 B3u 49 B2u 51 Ag 48 B1g 49 B1g
2.794 2.804 2.836 2.900 2.920 2.946 2.973 2.979
28 Au 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
3.014 3.018 3.029 3.049 3.054 3.113 3.119 3.127
50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 52 B3u 53 Ag 52 B1g
3.150 3.152 3.165 3.196 3.240 3.269 3.372 3.386
30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.470 3.510 3.556 3.579 3.815 5.395 5.420 5.438
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.494 5.524 5.621 5.624 5.630 5.643 5.685 5.698
56 Ag 31 Au 56 B3u 32 B1u 56 B2u 57 Ag 32 B3g 33 B1u
5.715 5.722 5.732 5.746 5.747 5.766 5.777 5.779
58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u
5.801 5.804 5.810 5.811 5.835 5.836 5.839 5.847
57 B1g 32 Au 34 B1u 33 B3g 33 B2g 60 Ag 59 B3u 35 B1u
5.858 5.859 5.879 5.887 5.888 5.890 5.903 5.930
60 B3u 58 B1g 33 Au 34 B3g 61 Ag 59 B2u 34 B2g 35 B2g
5.936 5.937 5.962 5.969 5.984 5.999 6.041 6.063
59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 61 B3u
6.065 6.114 6.118 6.121 6.141 6.143 6.159 6.161
36 B1u 63 Ag 35 Au 62 B2u 36 B2g 36 B3g 37 B1u 62 B3u
6.180 6.184 6.188 6.207 6.212 6.219 6.225 6.231
38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au
6.237 6.249 6.249 6.251 6.261 6.280 6.287 6.288
38 B2g 64 B3u 62 B1g 39 B1u 65 Ag 38 B3g 39 B2g 37 Au
6.298 6.302 6.303 6.323 6.325 6.332 6.351 6.351
38 Au 40 B1u 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g
6.353 6.384 6.411 6.411 6.411 6.415 6.415 6.415
65 B3u 64 B1g 40 B3g 41 B1u 67 Ag 66 B3u 41 B2g 39 Au
6.418 6.426 6.432 6.434 6.437 6.442 6.451 6.455
66 B2u 40 Au 65 B1g 68 Ag 66 B1g 67 B3u 68 B3u 67 B2u
6.473 6.494 6.499 6.506 6.510 6.514 6.516 6.519
41 B3g 42 B1u 41 Au 69 Ag 67 B1g 42 B2g 69 B3u 68 B2u
6.523 6.527 6.539 6.554 6.557 6.580 6.585 6.615
42 B3g 70 Ag 69 B2u 70 B2u 42 Au 43 B1u 68 B1g 43 B2g
6.621 6.635 6.646 6.686 6.690 6.695 6.742 6.766
43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au 71 B2u 72 Ag
6.768 6.889 6.948 6.955 6.960 7.025 7.030 7.049
70 B1g 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u
7.208 7.419 7.464 7.467 7.501 7.841 7.900 7.910
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
7.912 7.961 7.981 7.988 8.066 8.205 8.218 8.218
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 76 Ag 45 B2g
8.219 8.229 8.235 8.244 8.286 8.308 8.350 8.369
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
8.387 8.411 8.419 8.429 8.457 8.460 8.460 8.491
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
8.543 9.032 9.037 9.046 9.165 20.257 20.384 20.532
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
20.643
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.480 -10.480 -10.480 -10.480 -0.731 -0.707 -0.681 -0.656
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.418 -0.394 -0.372 -0.332 -0.322
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.118 -0.082 -0.081 -0.057 -0.046 -0.040 -0.021 -0.018
4 B3u 4 B2u 1 B1u 1 B2g 5 Ag 1 B3g 1 Au 5 B3u
-0.017 0.006 0.018 0.044 0.051 0.052 0.062 0.086
4 B1g 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u
0.089 0.091 0.094 0.101 0.102 0.113 0.119 0.133
7 Ag 7 B2u 7 B3u 2 B3g 2 B2g 8 Ag 2 Au 7 B1g
0.143 0.152 0.153 0.158 0.188 0.195 0.199 0.220
9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g
0.220 0.224 0.228 0.232 0.234 0.235 0.257 0.260
4 B1u 3 B2g 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u
0.268 0.272 0.274 0.278 0.282 0.283 0.284 0.286
11 Ag 10 B1g 3 Au 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g
0.290 0.300 0.313 0.338 0.360 0.368 0.373 0.377
11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g
0.379 0.381 0.382 0.394 0.405 0.409 0.420 0.428
13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g
0.443 0.451 0.473 0.497 0.499 0.502 0.525 0.543
6 B3g 14 B2u 14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g
0.567 0.568 0.569 0.583 0.594 0.603 0.607 0.607
16 B2u 18 Ag 16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u
0.612 0.622 0.625 0.639 0.639 0.653 0.654 0.657
8 B1u 19 Ag 18 B2u 18 B3u 19 B2u 7 B2g 17 B1g 7 B3g
0.658 0.658 0.658 0.675 0.675 0.694 0.697 0.718
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au
0.721 0.724 0.730 0.736 0.741 0.751 0.753 0.756
22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g
0.761 0.763 0.764 0.767 0.779 0.779 0.801 0.801
20 B3u 21 B2u 10 B2g 21 B3u 9 Au 10 B3g 24 Ag 12 B1u
0.801 0.807 0.807 0.825 0.837 0.841 0.843 0.850
10 Au 19 B1g 22 B3u 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g
0.853 0.864 0.865 0.881 0.883 0.889 0.904 0.916
25 Ag 23 B2u 11 B3g 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
0.925 0.929 0.929 0.933 0.965 0.970 0.982 0.995
22 B1g 13 B1u 25 B3u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u
1.000 1.014 1.043 1.060 1.070 1.074 1.082 1.087
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g
1.101 1.147 1.157 1.205 1.222 1.227 1.232 1.241
27 B3u 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag
1.255 1.261 1.322 1.366 1.367 1.392 1.393 1.408
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 28 B1g 15 B1u 30 B2u
1.409 1.427 1.432 1.451 1.465 1.468 1.513 1.526
14 Au 30 B3u 15 B2g 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u
1.526 1.534 1.543 1.548 1.550 1.557 1.579 1.585
16 B1u 31 B2u 16 B3g 16 B2g 15 Au 32 Ag 33 Ag 32 B3u
1.589 1.591 1.615 1.639 1.651 1.654 1.678 1.681
31 B1g 16 Au 32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u
1.746 1.748 1.750 1.752 1.784 1.821 1.834 1.844
17 B2g 34 B3u 17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u
1.857 1.879 1.880 1.887 1.890 1.892 1.899 1.918
36 Ag 35 B2u 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u
1.920 1.921 1.930 1.935 1.945 1.947 1.949 1.956
37 Ag 36 B2u 18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u
1.973 1.976 1.984 2.004 2.009 2.011 2.023 2.028
19 B2g 38 B3u 39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag
2.049 2.049 2.058 2.067 2.075 2.089 2.094 2.114
22 B1u 38 B2u 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.137 2.137 2.143 2.143 2.154 2.157 2.158 2.181
21 B3g 39 B3u 20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g
2.191 2.192 2.201 2.203 2.210 2.216 2.217 2.218
44 Ag 24 B1u 23 B2g 38 B1g 45 Ag 40 B2u 22 B3g 41 B3u
2.222 2.236 2.251 2.251 2.256 2.261 2.266 2.272
42 B3u 43 B3u 25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u
2.279 2.290 2.294 2.308 2.314 2.329 2.331 2.338
40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g
2.341 2.346 2.351 2.357 2.370 2.382 2.382 2.394
26 B1u 47 Ag 44 B2u 25 B2g 42 B1g 27 B1u 23 Au 25 B3g
2.407 2.418 2.420 2.421 2.426 2.441 2.446 2.472
45 B3u 45 B2u 43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g
2.473 2.485 2.508 2.510 2.511 2.520 2.532 2.533
47 B3u 25 Au 26 Au 28 B1u 46 B2u 27 B2g 47 B2u 44 B1g
2.541 2.545 2.557 2.586 2.594 2.603 2.607 2.623
48 B3u 27 B3g 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g
2.671 2.701 2.703 2.732 2.740 2.744 2.758 2.769
28 B2g 50 Ag 29 B2g 28 B3g 49 B3u 27 Au 49 B2u 48 B1g
2.771 2.796 2.804 2.806 2.842 2.904 2.929 2.953
51 Ag 49 B1g 50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u
2.982 2.988 3.020 3.021 3.038 3.056 3.059 3.125
52 Ag 29 Au 52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 53 Ag
3.127 3.136 3.159 3.160 3.172 3.202 3.249 3.272
52 B3u 52 B1g 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u
3.382 3.393 3.477 3.515 3.558 3.583 3.818 5.424
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.449 5.467 5.499 5.554 5.627 5.642 5.643 5.660
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
5.703 5.708 5.726 5.741 5.750 5.754 5.755 5.773
32 B3g 33 B1u 58 Ag 32 B2g 57 B3u 57 B2u 58 B3u 56 B1g
5.791 5.793 5.818 5.822 5.825 5.828 5.842 5.850
59 Ag 58 B2u 57 B1g 34 B1u 32 Au 33 B3g 60 Ag 33 B2g
5.852 5.862 5.867 5.869 5.890 5.895 5.900 5.905
59 B3u 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u
5.915 5.941 5.946 5.947 5.972 5.980 5.987 6.009
34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au
6.042 6.071 6.094 6.125 6.129 6.132 6.166 6.167
61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g
6.176 6.182 6.193 6.207 6.210 6.233 6.234 6.235
62 B3u 37 B1u 61 B1g 38 B1u 64 Ag 63 B3u 63 B2u 37 B2g
6.245 6.256 6.260 6.262 6.266 6.267 6.272 6.302
37 B3g 38 B2g 36 Au 64 B3u 62 B1g 39 B1u 65 Ag 38 B3g
6.305 6.306 6.307 6.318 6.322 6.327 6.329 6.350
37 Au 39 B2g 66 Ag 40 B1u 38 Au 64 B2u 63 B1g 65 B2u
6.355 6.367 6.367 6.399 6.426 6.426 6.426 6.430
65 B3u 39 B3g 40 B2g 64 B1g 41 B1u 67 Ag 40 B3g 66 B3u
6.430 6.432 6.433 6.440 6.441 6.441 6.447 6.450
41 B2g 39 Au 66 B2u 67 B3u 68 Ag 40 Au 65 B1g 66 B1g
6.460 6.467 6.493 6.508 6.509 6.514 6.519 6.526
68 B3u 67 B2u 41 B3g 42 B1u 67 B1g 69 Ag 41 Au 68 B2u
6.528 6.529 6.532 6.537 6.550 6.553 6.572 6.594
42 B2g 69 B3u 70 Ag 42 B3g 69 B2u 70 B2u 42 Au 43 B1u
6.598 6.629 6.636 6.652 6.657 6.695 6.698 6.710
68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au
6.749 6.770 6.775 6.891 6.952 6.955 6.969 7.024
71 B2u 72 Ag 70 B1g 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g
7.036 7.057 7.214 7.453 7.499 7.502 7.536 7.869
73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
7.928 7.937 7.940 7.988 8.008 8.015 8.093 8.229
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.241 8.241 8.242 8.252 8.259 8.268 8.310 8.334
76 Ag 45 B2g 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.375 8.395 8.410 8.434 8.442 8.452 8.482 8.483
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 78 B3u
8.483 8.514 8.566 9.055 9.059 9.068 9.186 20.263
46 Au 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
20.390 20.538 20.649
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.034100 0.343835
2 C -0.034100 0.343835
3 C -0.034100 0.343835
4 C -0.034100 0.343835
5 H 0.034100 0.156165
6 H 0.034100 0.156165
7 H 0.034100 0.156165
8 H 0.034100 0.156165
--------------------------------------------------------
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 -32.5574 XY -0.0000 YY -31.4229
XZ 0.0000 YZ -0.0000 ZZ -31.2773
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 -678.0530 XXXY -0.0000 XXYY -178.3864
XYYY -0.0000 YYYY -533.1403 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -123.6980 XYZZ -0.0000 YYZZ -99.6376
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -43.5023
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb118:19:582021MonFeb118:19:582021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
Total job time: 14908.87s(wall), 14889.18s(cpu)
Mon Feb 1 18:19:58 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

2
SF-TDDFT/wB97X-V/slurm-1152205.out
View File

@ -45,3 +45,5 @@ QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem20134/hostfile
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem20134.0 -- /mnt/beegfs/tmpdir/qchem20134.-1
rm -rf /mnt/beegfs/tmpdir/qchem20134