Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD
This commit is contained in:
commit
5f8fe6fa6a
7979
CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out
Normal file
7979
CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out
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File diff suppressed because it is too large
Load Diff
@ -1,27 +0,0 @@
|
||||
$comment
|
||||
SF-ADC2-X
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 3
|
||||
C 0.000000 1.017702 0.000000
|
||||
C 1.017702 -0.000000 0.000000
|
||||
C -1.017702 0.000000 0.000000
|
||||
C -0.000000 -1.017702 0.000000
|
||||
H 0.000000 2.092429 0.000000
|
||||
H 2.092429 -0.000000 0.000000
|
||||
H -0.000000 -2.092429 0.000000
|
||||
H -2.092429 0.000000 0.000000
|
||||
$end
|
||||
|
||||
$rem
|
||||
JOBTYPE = sp
|
||||
METHOD = ADC(2)-X
|
||||
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
|
||||
@ -441,3 +441,329 @@ $end
|
||||
2 6 0 7.010e-02 1.088e-01 0.0292 n n
|
||||
3 8 0 3.723e-02 5.733e-02 0.0170 n n
|
||||
4 10 0 1.105e-02 1.792e-02 0.0152 n n
|
||||
5 4 0 3.892e-03 6.542e-03 0.0151 n n Subspace collapsed.
|
||||
6 6 0 1.784e-03 3.153e-03 0.0150 n n
|
||||
7 8 0 6.732e-04 1.175e-03 0.0150 n n
|
||||
8 10 0 2.597e-04 4.550e-04 0.0150 n n
|
||||
9 4 0 8.542e-05 1.499e-04 0.0150 n n Subspace collapsed.
|
||||
10 6 0 4.474e-05 7.712e-05 0.0150 n n
|
||||
11 8 0 1.645e-05 2.818e-05 0.0150 n n
|
||||
12 10 0 6.871e-06 1.179e-05 0.0150 n n
|
||||
13 4 0 2.761e-06 4.892e-06 0.0150 n n Subspace collapsed.
|
||||
14 6 0 1.445e-06 2.570e-06 0.0150 n n
|
||||
15 8 2 4.406e-07 7.808e-07 0.0150 y y Converged.
|
||||
--------------------------------------------------------------------------------
|
||||
Davidson Summary:
|
||||
------------------------------------------------------------
|
||||
State 0: excitation energy = 0.0150 a.u. (converged)
|
||||
State 1: excitation energy = 0.0386 a.u. (converged)
|
||||
------------------------------------------------------------
|
||||
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
Excited State Summary
|
||||
--------------------------------------------------------------------------------
|
||||
Performing a spin-flip ADC calculation
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
Excited state 1 (Ag) [converged]
|
||||
----------------------------------------------------------------------------
|
||||
Term symbol: 1 (-) B1g R^2 = 7.53944e-07
|
||||
|
||||
Total energy: -154.4193422119 a.u.
|
||||
Excitation energy: -0.681740 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 = 0.9176, V2^2 = 0.0824
|
||||
|
||||
Important amplitudes:
|
||||
occ i occ j vir a vir b v
|
||||
-------------------------------------------------------------
|
||||
1 (B2g) A 1 (B2g) B 0.5361
|
||||
1 (B3g) A 1 (B3g) B -0.5361
|
||||
-------------------------------------------------------------
|
||||
----------------------------------------------------------------------------
|
||||
|
||||
|
||||
Excited state 2 (Ag) [converged]
|
||||
----------------------------------------------------------------------------
|
||||
Term symbol: 2 (-) B1g R^2 = 1.80250e-07
|
||||
|
||||
Total energy: -154.4115690738 a.u.
|
||||
Excitation energy: -0.470222 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 = 0.9075, V2^2 = 0.0925
|
||||
|
||||
Important amplitudes:
|
||||
occ i occ j vir a vir b v
|
||||
-------------------------------------------------------------
|
||||
1 (B3g) A 1 (B3g) B -0.5395
|
||||
1 (B2g) A 1 (B2g) B -0.5395
|
||||
-------------------------------------------------------------
|
||||
----------------------------------------------------------------------------
|
||||
|
||||
|
||||
Excited state 3 (B1g) [converged]
|
||||
----------------------------------------------------------------------------
|
||||
Term symbol: 2 (-) Ag R^2 = 7.80755e-07
|
||||
|
||||
Total energy: -154.3792502061 a.u.
|
||||
Excitation energy: 0.409219 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 = 0.8323, V2^2 = 0.1677
|
||||
|
||||
Important amplitudes:
|
||||
occ i occ j vir a vir b v
|
||||
-------------------------------------------------------------
|
||||
1 (B3g) A 1 (B2g) B 0.5286
|
||||
1 (B2g) A 1 (B3g) B -0.5286
|
||||
-------------------------------------------------------------
|
||||
----------------------------------------------------------------------------
|
||||
|
||||
|
||||
Excited state 4 (B1g) [converged]
|
||||
----------------------------------------------------------------------------
|
||||
Term symbol: 3 (-) Ag R^2 = 4.08610e-07
|
||||
|
||||
Total energy: -154.3557353038 a.u.
|
||||
Excitation energy: 1.049092 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 = 0.9043, V2^2 = 0.0957
|
||||
|
||||
Important amplitudes:
|
||||
occ i occ j vir a vir b v
|
||||
-------------------------------------------------------------
|
||||
1 (B2g) A 1 (B3g) B 0.5590
|
||||
1 (B3g) A 1 (B2g) B 0.5590
|
||||
-------------------------------------------------------------
|
||||
----------------------------------------------------------------------------
|
||||
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
Time of ADC calculation: CPU 5783.90 s wall 236678.83 s
|
||||
================================================================================
|
||||
|
||||
--------------------------------------------------------------
|
||||
Orbital Energies (a.u.) and Symmetries
|
||||
--------------------------------------------------------------
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
|
||||
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||||
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
|
||||
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
|
||||
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
|
||||
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
|
||||
2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
|
||||
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
|
||||
3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
|
||||
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
|
||||
5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag
|
||||
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
|
||||
1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
|
||||
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
|
||||
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
|
||||
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
|
||||
8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
|
||||
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
|
||||
5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
|
||||
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
|
||||
15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
|
||||
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
|
||||
11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
|
||||
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054
|
||||
24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
|
||||
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
|
||||
26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
|
||||
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
|
||||
20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
|
||||
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
|
||||
21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
|
||||
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
|
||||
22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
|
||||
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
|
||||
11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u
|
||||
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
|
||||
25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
|
||||
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
|
||||
13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
|
||||
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
|
||||
37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g
|
||||
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
|
||||
8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
|
||||
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
|
||||
30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
|
||||
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
|
||||
23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
|
||||
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
|
||||
16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
|
||||
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
|
||||
10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
|
||||
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
|
||||
45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
|
||||
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
|
||||
35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
|
||||
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
|
||||
20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
|
||||
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
|
||||
50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
|
||||
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
|
||||
21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
|
||||
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
|
||||
53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
|
||||
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
|
||||
23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
|
||||
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
|
||||
56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
|
||||
7.718 14.913 15.774 17.200 17.200
|
||||
58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
|
||||
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||||
-0.690 -0.536 -0.507 -0.507 -0.385
|
||||
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
|
||||
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
|
||||
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
|
||||
5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
|
||||
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
|
||||
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
|
||||
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
|
||||
12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
|
||||
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
|
||||
3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u
|
||||
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
|
||||
10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
|
||||
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
|
||||
17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
|
||||
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
|
||||
9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
|
||||
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
|
||||
9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
|
||||
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
|
||||
16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
|
||||
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
|
||||
17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
|
||||
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
|
||||
26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
|
||||
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
|
||||
13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
|
||||
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
|
||||
10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
|
||||
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
|
||||
32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
|
||||
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
|
||||
16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
|
||||
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
|
||||
17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
|
||||
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
|
||||
34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
|
||||
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
|
||||
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
|
||||
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
|
||||
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
|
||||
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
|
||||
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
|
||||
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
|
||||
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
|
||||
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
|
||||
32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
|
||||
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
|
||||
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
|
||||
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
|
||||
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
|
||||
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
|
||||
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
|
||||
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
|
||||
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
|
||||
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
|
||||
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
|
||||
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
|
||||
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
|
||||
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
|
||||
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
|
||||
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
|
||||
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
|
||||
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
|
||||
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u
|
||||
6.923 7.160 7.721 14.921 15.783 17.208 17.208
|
||||
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C -0.566995 0.558938
|
||||
2 C -0.566977 0.558856
|
||||
3 C -0.566977 0.558856
|
||||
4 C -0.566995 0.558938
|
||||
5 H 0.566989 -0.058910
|
||||
6 H 0.566983 -0.058884
|
||||
7 H 0.566989 -0.058910
|
||||
8 H 0.566983 -0.058884
|
||||
--------------------------------------------------------
|
||||
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 -21.7042 XY -0.0000 YY -21.7042
|
||||
XZ -0.0000 YZ 0.0000 ZZ -27.7380
|
||||
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 -108.4122 XXXY -0.0000 XXYY -45.3815
|
||||
XYYY -0.0000 YYYY -108.4122 XXXZ -0.0000
|
||||
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184
|
||||
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar2603:52:162021FriMar2603:52:162021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@
|
||||
|
||||
Total job time: 236786.19s(wall), 5889.81s(cpu)
|
||||
Fri Mar 26 03:52:16 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
|
||||
@ -1,49 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2-x
|
||||
input file: 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
|
||||
output file: 6-31+G_d/CBD_sf_adc2_x_6_31G_d.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem40176
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40176
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem40176
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem40176
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40176/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem40176.0 -- /mnt/beegfs/tmpdir/qchem40176.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem40176
|
||||
@ -1,49 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2-x
|
||||
input file: AVDZ/CBD_sf_adc2_x_avdz.inp
|
||||
output file: AVDZ/CBD_sf_adc2_x_avdz.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem40362
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40362
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem40362
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem40362
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40362/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem40362.0 -- /mnt/beegfs/tmpdir/qchem40362.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem40362
|
||||
@ -1,47 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2-x
|
||||
input file: AVTZ/CBD_sf_adc2_x_avtz.inp
|
||||
output file: AVTZ/CBD_sf_adc2_x_avtz.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem40567
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40567
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem40567
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem40567
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40567/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
425
D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log
Normal file
425
D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log
Normal file
@ -0,0 +1,425 @@
|
||||
|
||||
Running Job 1 of 1 AVTZ/CBD_sf_adc3_avtz.inp
|
||||
qchem AVTZ/CBD_sf_adc3_avtz.inp_11779.0 /mnt/beegfs/tmpdir/qchem11779/ 0
|
||||
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc3_avtz.inp_11779.0 /mnt/beegfs/tmpdir/qchem11779/
|
||||
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 Thu Mar 25 07:24:56 2021
|
||||
|
||||
Host:
|
||||
0
|
||||
|
||||
Scratch files written to /mnt/beegfs/tmpdir/qchem11779//
|
||||
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
|
||||
|
||||
Checking the input file for inconsistencies... ...done.
|
||||
|
||||
--------------------------------------------------------------
|
||||
User input:
|
||||
--------------------------------------------------------------
|
||||
$comment
|
||||
SF-ADC3
|
||||
$end
|
||||
|
||||
$molecule
|
||||
0 3
|
||||
C 0.000000 1.017702 0.000000
|
||||
C 1.017702 -0.000000 0.000000
|
||||
C -1.017702 0.000000 0.000000
|
||||
C -0.000000 -1.017702 0.000000
|
||||
H 0.000000 2.092429 0.000000
|
||||
H 2.092429 -0.000000 0.000000
|
||||
H -0.000000 -2.092429 0.000000
|
||||
H -2.092429 0.000000 0.000000
|
||||
$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
|
||||
--------------------------------------------------------------
|
||||
----------------------------------------------------------------
|
||||
Standard Nuclear Orientation (Angstroms)
|
||||
I Atom X Y Z
|
||||
----------------------------------------------------------------
|
||||
1 C 1.0177020000 -0.0000000000 0.0000000000
|
||||
2 C 0.0000000000 1.0177020000 -0.0000000000
|
||||
3 C -0.0000000000 -1.0177020000 0.0000000000
|
||||
4 C -1.0177020000 0.0000000000 -0.0000000000
|
||||
5 H 2.0924290000 -0.0000000000 0.0000000000
|
||||
6 H 0.0000000000 2.0924290000 -0.0000000000
|
||||
7 H -2.0924290000 0.0000000000 -0.0000000000
|
||||
8 H -0.0000000000 -2.0924290000 0.0000000000
|
||||
----------------------------------------------------------------
|
||||
Molecular Point Group D2h NOp = 8
|
||||
Largest Abelian Subgroup D2h NOp = 8
|
||||
Nuclear Repulsion Energy = 99.44981958 hartrees
|
||||
There are 15 alpha and 13 beta electrons
|
||||
Requested basis set is aug-cc-pVTZ
|
||||
There are 92 shells and 276 basis functions
|
||||
Total memory of 4000 MB is distributed as follows:
|
||||
MEM_STATIC is set to 100 MB
|
||||
QALLOC/CCMAN JOB total memory use is 3900 MB
|
||||
Warning: actual memory use might exceed 4000 MB
|
||||
|
||||
Total QAlloc Memory Limit 4000 MB
|
||||
Mega-Array Size 98 MB
|
||||
MEM_STATIC part 100 MB
|
||||
|
||||
Distance Matrix (Angstroms)
|
||||
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
||||
C ( 2) 1.439248
|
||||
C ( 3) 1.439248 2.035404
|
||||
C ( 4) 2.035404 1.439248 1.439248
|
||||
H ( 5) 1.074727 2.326795 2.326795 3.110131
|
||||
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
|
||||
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
|
||||
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
|
||||
H ( 7)
|
||||
H ( 8) 2.959141
|
||||
|
||||
A cutoff of 1.0D-11 yielded 4260 shell pairs
|
||||
There are 38516 function pairs ( 51904 Cartesian)
|
||||
Smallest overlap matrix eigenvalue = 3.12E-06
|
||||
|
||||
Q-Chem warning in module stvman/mkSTV.C, line 318:
|
||||
|
||||
Overlap eigenvalue is smaller than square root of threshold
|
||||
Use THRESH >= 12 to get rid of this warning
|
||||
|
||||
|
||||
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||||
|
||||
Standard Electronic Orientation quadrupole field applied
|
||||
Nucleus-field energy = 0.0000000023 hartrees
|
||||
Guess from superposition of atomic densities
|
||||
Warning: Energy on first SCF cycle will be non-variational
|
||||
SAD guess density has 28.000000 electrons
|
||||
An unrestricted Hartree-Fock SCF calculation will be
|
||||
performed using Pulay DIIS extrapolation
|
||||
SCF converges when DIIS error is below 1.0E-08
|
||||
---------------------------------------
|
||||
Cycle Energy DIIS Error
|
||||
---------------------------------------
|
||||
1 -155.1839420078 2.57E-02
|
||||
2 -153.6595138417 1.65E-03
|
||||
3 -153.7023451289 4.17E-04
|
||||
4 -153.7060328069 1.37E-04
|
||||
5 -153.7063133700 1.81E-05
|
||||
6 -153.7063541118 4.09E-06
|
||||
7 -153.7063657432 1.53E-06
|
||||
8 -153.7063705185 5.63E-07
|
||||
9 -153.7063714258 1.00E-07
|
||||
10 -153.7063714565 2.15E-08
|
||||
11 -153.7063714673 8.02E-09 Convergence criterion met
|
||||
---------------------------------------
|
||||
<S^2> = 2.0188
|
||||
SCF time: CPU 100.28 s wall 101.62 s
|
||||
SCF energy in the final basis set = -153.70637147
|
||||
Total energy in the final basis set = -153.70637147
|
||||
================================================================================
|
||||
| |
|
||||
| A D C M A N |
|
||||
| |
|
||||
------------------------------------------------------------------------------
|
||||
| |
|
||||
| Components: |
|
||||
| |
|
||||
| - libvmm - 1.3-trunk |
|
||||
| Authors: |
|
||||
| Evgeny Epifanovsky, Ilya Kaliman |
|
||||
| |
|
||||
| - libtensor - 2.5-trunk |
|
||||
| Authors: |
|
||||
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
|
||||
| Ilya Kaliman |
|
||||
| |
|
||||
| - libwfa - 1.1-beta |
|
||||
| Authors: |
|
||||
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
|
||||
| |
|
||||
| - libadc - 1.1-trunk |
|
||||
| Authors: |
|
||||
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
||||
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
|
||||
| |
|
||||
| - adcman - 2.6-trunk |
|
||||
| Authors: |
|
||||
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
||||
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
|
||||
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
|
||||
| |
|
||||
| Authors of earlier versions of ADCMAN: |
|
||||
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
|
||||
| |
|
||||
================================================================================
|
||||
|
||||
|
||||
Alpha MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
|
||||
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||||
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
|
||||
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
||||
-- Virtual --
|
||||
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
|
||||
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
|
||||
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
|
||||
2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
|
||||
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
|
||||
3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
|
||||
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
|
||||
5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag
|
||||
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
|
||||
1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
|
||||
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
|
||||
16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
|
||||
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
|
||||
8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
|
||||
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
|
||||
5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
|
||||
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
|
||||
15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
|
||||
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
|
||||
11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
|
||||
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054
|
||||
24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
|
||||
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
|
||||
26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
|
||||
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
|
||||
20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
|
||||
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
|
||||
21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
|
||||
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
|
||||
22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
|
||||
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
|
||||
11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u
|
||||
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
|
||||
25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
|
||||
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
|
||||
13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
|
||||
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
|
||||
37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g
|
||||
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
|
||||
8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
|
||||
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
|
||||
30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
|
||||
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
|
||||
23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
|
||||
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
|
||||
16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
|
||||
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
|
||||
10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
|
||||
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
|
||||
45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
|
||||
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
|
||||
35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
|
||||
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
|
||||
20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
|
||||
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
|
||||
50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
|
||||
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
|
||||
21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
|
||||
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
|
||||
53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
|
||||
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
|
||||
23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
|
||||
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
|
||||
56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
|
||||
7.718 14.913 15.774 17.200 17.200
|
||||
58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
|
||||
|
||||
Beta MOs, Unrestricted
|
||||
-- Occupied --
|
||||
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
|
||||
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
||||
-0.690 -0.536 -0.507 -0.507 -0.385
|
||||
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
||||
-- Virtual --
|
||||
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
|
||||
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
|
||||
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
|
||||
5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
|
||||
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
|
||||
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
|
||||
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
|
||||
12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
|
||||
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
|
||||
3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u
|
||||
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
|
||||
10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
|
||||
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
|
||||
17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
|
||||
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
|
||||
9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
|
||||
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
|
||||
9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
|
||||
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
|
||||
16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
|
||||
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
|
||||
17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
|
||||
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
|
||||
26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
|
||||
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
|
||||
13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
|
||||
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
|
||||
10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
|
||||
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
|
||||
32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
|
||||
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
|
||||
16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
|
||||
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
|
||||
17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
|
||||
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
|
||||
34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
|
||||
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
|
||||
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
|
||||
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
|
||||
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
|
||||
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
|
||||
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
|
||||
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
|
||||
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
|
||||
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
|
||||
32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
|
||||
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
|
||||
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
|
||||
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
|
||||
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
|
||||
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
|
||||
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
|
||||
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
|
||||
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
|
||||
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
|
||||
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
|
||||
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
|
||||
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
|
||||
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
|
||||
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
|
||||
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
|
||||
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
|
||||
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
|
||||
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u
|
||||
6.923 7.160 7.721 14.921 15.783 17.208 17.208
|
||||
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
HF Summary
|
||||
--------------------------------------------------------------------------------
|
||||
Energy: -153.7063714673 a.u.
|
||||
Dip. moment [a.u.]: [ -0.000000, 0.000000, -0.000000]
|
||||
Total dipole [Debye]: 0.000000
|
||||
<r^2> [a.u.]: [ 91.790013, 91.790013, 20.622508]
|
||||
Total <r^2> [a.u.]: 204.202534
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
MP(2) Summary
|
||||
--------------------------------------------------------------------------------
|
||||
MP energy contribution: -0.6879172519 a.u.
|
||||
Total energy: -154.3942887193 a.u.
|
||||
Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000]
|
||||
Total dipole [Debye]: 0.000000
|
||||
<r^2> [a.u.]: [ 91.778018, 91.778018, 20.347761]
|
||||
Total <r^2> [a.u.]: 203.903796
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
MP(3) Summary
|
||||
--------------------------------------------------------------------------------
|
||||
MP energy contribution: -0.0267700503 a.u.
|
||||
Total energy: -154.4210587696 a.u.
|
||||
--------------------------------------------------------------------------------
|
||||
Starting Davidson for excited states of irrep Ag ...
|
||||
--------------------------------------------------------------------------------
|
||||
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||||
--------------------------------------------------------------------------------
|
||||
2 0 3.153e-01 4.477e-01 0.1773 n n Guess.
|
||||
1 4 0 2.137e-01 3.043e-01 0.0401 n n
|
||||
2 6 0 6.588e-02 9.794e-02 -0.0025 n n
|
||||
3 8 0 2.482e-02 3.675e-02 -0.0079 n n
|
||||
4 10 0 7.124e-03 1.036e-02 -0.0086 n n
|
||||
5 4 0 2.449e-03 3.684e-03 -0.0086 n n Subspace collapsed.
|
||||
6 6 0 9.960e-04 1.419e-03 -0.0086 n n
|
||||
7 8 0 3.471e-04 5.155e-04 -0.0086 n n
|
||||
199
Notebooks/CBD.nb
199
Notebooks/CBD.nb
@ -10,10 +10,10 @@
|
||||
NotebookFileLineBreakTest
|
||||
NotebookFileLineBreakTest
|
||||
NotebookDataPosition[ 158, 7]
|
||||
NotebookDataLength[ 235777, 5718]
|
||||
NotebookOptionsPosition[ 230973, 5623]
|
||||
NotebookOutlinePosition[ 231367, 5639]
|
||||
CellTagsIndexPosition[ 231324, 5636]
|
||||
NotebookDataLength[ 237978, 5767]
|
||||
NotebookOptionsPosition[ 233174, 5672]
|
||||
NotebookOutlinePosition[ 233568, 5688]
|
||||
CellTagsIndexPosition[ 233525, 5685]
|
||||
WindowFrame->Normal*)
|
||||
|
||||
(* Beginning of Notebook Content *)
|
||||
@ -166,7 +166,7 @@ Cell[BoxData[
|
||||
RowBox[{"{",
|
||||
RowBox[{
|
||||
"\"\<CC4\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "\"\<\>\"", ",",
|
||||
"\"\<\>\"", ",", "4.041"}], "}"}], ",", "\[IndentingNewLine]",
|
||||
"3.164", ",", "4.041"}], "}"}], ",", "\[IndentingNewLine]",
|
||||
RowBox[{"(*", " ", "CCSDTQ", " ", "*)"}], "\[IndentingNewLine]", " ",
|
||||
RowBox[{"{",
|
||||
RowBox[{
|
||||
@ -483,9 +483,10 @@ Cell[BoxData[
|
||||
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||||
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|
||||
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||||
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||||
CellLabel->"In[4]:=",ExpressionUUID->"283f461f-fa73-44be-9b2e-3fccbe85020e"]
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||||
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||||
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||||
CellLabel->"In[3]:=",ExpressionUUID->"283f461f-fa73-44be-9b2e-3fccbe85020e"]
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||||
}, Closed]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
@ -1391,7 +1392,7 @@ Cell[BoxData[
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||||
CellLabel->
|
||||
"In[209]:=",ExpressionUUID->"1f47c0ab-65f0-4e3d-b3bf-78a937e27006"]
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||||
}, Closed]]
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||||
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|
||||
}, Closed]],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
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||||
Cell[190720, 4739, 152, 3, 38, "Subsection",ExpressionUUID->"0b0b3775-588f-4d6e-8521-a48a2543bc88"],
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||||
Cell[190875, 4744, 15491, 345, 1501, "Input",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"]
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||||
}, Open ]],
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||||
Cell[CellGroupData[{
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||||
Cell[206403, 5094, 271, 4, 54, "Subsection",ExpressionUUID->"29d9a581-07ec-4f13-a8a0-7566f2d2f79d"],
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||||
Cell[CellGroupData[{
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Cell[206699, 5102, 3156, 50, 56, "Input",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"],
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Cell[209858, 5154, 13306, 291, 966, "Output",ExpressionUUID->"e2124d33-2d89-4e1c-8d3a-3faa59b02399"]
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||||
}, Open ]],
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Cell[223179, 5448, 147, 3, 52, "Input",ExpressionUUID->"91058d2c-e268-4c8b-8ff4-d01b8a02c12e"]
|
||||
}, Open ]]
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||||
}, Open ]],
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||||
Cell[CellGroupData[{
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||||
Cell[223375, 5457, 164, 3, 67, "Section",ExpressionUUID->"5e574607-3b56-4320-867c-484c37c5330b"],
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Cell[CellGroupData[{
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Cell[223564, 5464, 152, 3, 54, "Subsection",ExpressionUUID->"1c76f8e7-0977-47de-b4f9-95febd6ffe98"],
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||||
Cell[223719, 5469, 2921, 65, 241, "Input",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"],
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||||
Cell[CellGroupData[{
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||||
Cell[226665, 5538, 3030, 47, 52, "Input",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"],
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||||
Cell[229698, 5587, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a633-c9de5012fcd2"]
|
||||
}, Open ]]
|
||||
}, Open ]]
|
||||
}, Open ]]
|
||||
|
||||
Loading…
Reference in New Issue
Block a user