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EnzoMonino 2021-02-01 07:22:00 +01:00
parent 82eb0e4b59
commit c5b9b7804f
20 changed files with 2975 additions and 705 deletions
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EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log
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@ -796,3 +796,493 @@ CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.6E-01 | 2 |
1| 0 |2.6E-02 | 4 |
2| 0 |4.3E-03 | 6 |
3| 0 |1.4E-02 | 8 |Matrix::Gen_Diag() : eigenvalue of 3.19E+00+1.66E-02i for root 8
Matrix::Gen_Diag() : eigenvalue of 3.19E+00-1.66E-02i for root 9
2 complex roots ( 8, 9,)
4| 0 |2.6E-02 | 10 |
5| 0 |4.8E-03 | 12 |
6| 0 |1.6E-03 | 14 |
7| 0 |6.0E-04 | 16 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.13E-07; ||Res||=2.06E-06
8| 1 |2.0E-04 | 18 |
9| 1 |5.3E-05 | 19 |
10| 1 |1.6E-05 | 20 |
11| 1 |5.8E-06 | 21 |
12| 1 |2.5E-06 | 22 |
13| 1 |9.7E-07 | 23 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.65E-07; ||Res||=1.69E-06
14| 2 |3.8E-07 | 24 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 14 ITERATIONS
Excitation energies, hartree
0
0 -0.064633
1 0.084596
2 lowest LOWSPIN roots of symmetry B1g :
Root 1 Conv-d yes Tot Ene= -154.198361376 hartree (Ex Ene -1.7587 eV), U0^2=0.000000, U1^2=0.929652, U2^2=0.065117 ||Res||=2.4E-07
Right U1:
Value i -> a
0.8767 5( B3g ) A -> 24( B2g ) B
0.3286 5( B3g ) A -> 25( B2g ) B
0.1398 4( B2g ) A -> 29( B3g ) B
0.1170 4( B2g ) A -> 30( B3g ) B
Root 2 Conv-d yes Tot Ene= -154.049132811 hartree (Ex Ene 2.3020 eV), U0^2=0.000000, U1^2=0.851951, U2^2=0.137599 ||Res||=5.2E-07
Right U1:
Value i -> a
-0.7553 4( B2g ) A -> 29( B3g ) B
-0.4864 4( B2g ) A -> 30( B3g ) B
0.1646 5( B3g ) A -> 24( B2g ) B
-0.0922 4( B2g ) A -> 31( B3g ) B
Singles guess formation using Slater determinants:
State 1: 5 -> 76 ( 0.4043)
1 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B2g IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |9.9E-02 | 1 |
1| 0 |1.9E-02 | 2 |
2| 0 |4.0E-03 | 3 |
3| 0 |1.6E-03 | 4 |
4| 0 |5.1E-04 | 5 |
5| 0 |1.7E-04 | 6 |
6| 0 |8.0E-05 | 7 |
7| 0 |4.8E-05 | 8 |
8| 0 |2.6E-05 | 9 |
9| 0 |1.7E-05 | 10 |
10| 0 |1.0E-05 | 11 |
11| 0 |6.4E-06 | 12 |
12| 0 |4.9E-06 | 13 |
13| 0 |4.2E-06 | 14 |
14| 0 |4.1E-06 | 15 |
15| 0 |4.1E-06 | 16 |
16| 0 |4.2E-06 | 17 |
17| 0 |3.4E-06 | 18 |
18| 0 |2.4E-06 | 19 |
19| 0 |1.7E-06 | 20 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.83E-07; ||Res||=1.68E-06
20| 0 |1.5E-06 | 21 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.86E-07; ||Res||=1.55E-06
21| 0 |1.2E-06 | 22 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.93E-07; ||Res||=1.21E-06
22| 1 |8.6E-07 | 23 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 22 ITERATIONS
Excitation energies, hartree
0
0 0.177719
1 lowest LOWSPIN roots of symmetry B2g :
Root 1 Conv-d yes Tot Ene= -153.956009617 hartree (Ex Ene 4.8360 eV), U0^2=0.000000, U1^2=0.910863, U2^2=0.082799 ||Res||=8.6E-07
Right U1:
Value i -> a
-0.9008 5( B3g ) A -> 11( B1g ) B
0.2082 5( B3g ) A -> 13( B1g ) B
-0.1734 5( B3g ) A -> 14( B1g ) B
0.1260 4( B2g ) A -> 0( Ag ) B
Singles guess formation using Slater determinants:
State 1: 5 -> 65 ( 0.3912)
1 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B3g IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.1E-01 | 1 |
1| 0 |1.9E-02 | 2 |
2| 0 |3.2E-03 | 3 |
3| 0 |9.8E-04 | 4 |
4| 0 |2.9E-04 | 5 |
5| 0 |1.1E-04 | 6 |
6| 0 |5.2E-05 | 7 |
7| 0 |3.2E-05 | 8 |
8| 0 |1.5E-05 | 9 |
9| 0 |9.7E-06 | 10 |
10| 0 |9.7E-06 | 11 |
11| 0 |1.2E-05 | 12 |
12| 0 |1.2E-05 | 13 |
13| 0 |1.3E-05 | 14 |
14| 0 |1.1E-05 | 15 |
15| 0 |7.8E-06 | 16 |
16| 0 |4.4E-06 | 17 |
17| 0 |2.6E-06 | 18 |
18| 0 |2.2E-06 | 19 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 4.42E-07; ||Res||=2.15E-06
19| 0 |1.7E-06 | 20 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.34E-07; ||Res||=1.73E-06
20| 1 |1.0E-06 | 21 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 20 ITERATIONS
Excitation energies, hartree
0
0 0.141558
1 lowest LOWSPIN roots of symmetry B3g :
Root 1 Conv-d yes Tot Ene= -153.992170221 hartree (Ex Ene 3.8520 eV), U0^2=0.000000, U1^2=0.909206, U2^2=0.084379 ||Res||=1.0E-06
Right U1:
Value i -> a
0.9182 5( B3g ) A -> 0( Ag ) B
0.1916 5( B3g ) A -> 2( Ag ) B
0.1474 5( B3g ) A -> 3( Ag ) B
-0.0392 4( B2g ) A -> 11( B1g ) B
Singles guess formation using Slater determinants:
State 1: 5 ->120 ( 0.3860)
1 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Au IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.0E-01 | 1 |
1| 0 |2.0E-02 | 2 |
2| 0 |4.4E-03 | 3 |
3| 0 |2.1E-03 | 4 |
4| 0 |9.6E-04 | 5 |
5| 0 |4.8E-04 | 6 |
6| 0 |2.5E-04 | 7 |
7| 0 |1.6E-04 | 8 |
8| 0 |1.6E-04 | 9 |
9| 0 |2.6E-04 | 10 |
10| 0 |2.2E-04 | 11 |
11| 0 |1.3E-04 | 12 |
12| 0 |7.8E-05 | 13 |
13| 0 |5.5E-05 | 14 |
14| 0 |4.3E-05 | 15 |
15| 0 |3.9E-05 | 16 |
16| 0 |3.6E-05 | 17 |
17| 0 |3.1E-05 | 18 |
18| 0 |2.5E-05 | 19 |
19| 0 |1.8E-05 | 20 |
20| 0 |1.3E-05 | 21 |
21| 0 |1.1E-05 | 22 |
22| 0 |1.1E-05 | 23 |
23| 0 |6.6E-06 | 24 |
24| 0 |3.2E-06 | 25 |
25| 0 |1.4E-06 | 26 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.72E-07; ||Res||=1.39E-06
26| 1 |6.7E-07 | 27 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 26 ITERATIONS
Excitation energies, hartree
0
0 0.140873
1 lowest LOWSPIN roots of symmetry Au :
Root 1 Conv-d yes Tot Ene= -153.992856023 hartree (Ex Ene 3.8333 eV), U0^2=0.000000, U1^2=0.881351, U2^2=0.110063 ||Res||=6.7E-07
Right U1:
Value i -> a
0.7954 5( B3g ) A -> 55( B3u ) B
0.3075 8( B2u ) A -> 24( B2g ) B
-0.2780 5( B3g ) A -> 58( B3u ) B
0.1668 5( B3g ) A -> 56( B3u ) B
Singles guess formation using Slater determinants:
State 1: 5 ->108 ( 0.3879)
1 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1u IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.0E-01 | 1 |
1| 0 |1.8E-02 | 2 |
2| 0 |3.1E-03 | 3 |
3| 0 |9.0E-04 | 4 |
4| 0 |2.2E-04 | 5 |
5| 0 |6.2E-05 | 6 |
6| 0 |2.1E-05 | 7 |
7| 0 |1.2E-05 | 8 |
8| 0 |7.7E-06 | 9 |
9| 0 |7.9E-06 | 10 |
10| 0 |1.1E-05 | 11 |
11| 0 |1.3E-05 | 12 |
12| 0 |1.0E-05 | 13 |
13| 0 |7.1E-06 | 14 |
14| 0 |6.3E-06 | 15 |
15| 0 |5.8E-06 | 16 |
16| 0 |4.1E-06 | 17 |
17| 0 |1.8E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 3.98E-07; ||Res||=1.84E-06
18| 1 |7.8E-07 | 19 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 18 ITERATIONS
Excitation energies, hartree
0
0 0.150685
1 lowest LOWSPIN roots of symmetry B1u :
Root 1 Conv-d yes Tot Ene= -153.983043759 hartree (Ex Ene 4.1003 eV), U0^2=0.000000, U1^2=0.914756, U2^2=0.079097 ||Res||=7.8E-07
Right U1:
Value i -> a
-0.9241 5( B3g ) A -> 43( B2u ) B
-0.1769 5( B3g ) A -> 45( B2u ) B
-0.1298 5( B3g ) A -> 46( B2u ) B
-0.0768 5( B3g ) A -> 44( B2u ) B
Singles guess formation using Slater determinants:
State 1: 5 ->104 ( 0.4412)
1 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B2u IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.0E-01 | 1 |
1| 0 |1.6E-02 | 2 |
2| 0 |2.4E-03 | 3 |
3| 0 |6.1E-04 | 4 |
4| 0 |1.7E-04 | 5 |
5| 0 |8.4E-05 | 6 |
6| 0 |5.4E-05 | 7 |
7| 0 |5.2E-05 | 8 |
8| 0 |6.7E-05 | 9 |
9| 0 |1.2E-04 | 10 |
10| 0 |1.5E-04 | 11 |
11| 0 |1.1E-04 | 12 |
12| 0 |5.8E-05 | 13 |
13| 0 |3.2E-05 | 14 |
14| 0 |1.4E-05 | 15 |
15| 0 |4.1E-06 | 16 |
16| 0 |1.5E-06 | 17 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.92E-07; ||Res||=1.50E-06
17| 1 |8.7E-07 | 18 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 17 ITERATIONS
Excitation energies, hartree
0
0 0.174522
1 lowest LOWSPIN roots of symmetry B2u :
Root 1 Conv-d yes Tot Ene= -153.959206277 hartree (Ex Ene 4.7490 eV), U0^2=0.000000, U1^2=0.869261, U2^2=0.121642 ||Res||=8.7E-07
Right U1:
Value i -> a
0.9146 5( B3g ) A -> 39( B1u ) B
0.0975 4( B2g ) A -> 35( Au ) B
0.0912 6( B1u ) A -> 30( B3g ) B
-0.0764 5( B3g ) A -> 40( B1u ) B
Singles guess formation using Slater determinants:
State 1: 5 -> 99 ( 0.4743)
1 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B3u IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 1 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |9.9E-02 | 1 |
1| 0 |2.5E-02 | 2 |
2| 0 |3.1E-02 | 3 |
3| 0 |2.6E-02 | 4 |
4| 0 |1.1E-02 | 5 |
5| 0 |9.8E-03 | 6 |
6| 0 |7.2E-03 | 7 |
7| 0 |2.3E-03 | 8 |
8| 0 |9.9E-04 | 9 |
9| 0 |4.1E-04 | 10 |
10| 0 |1.6E-04 | 11 |
11| 0 |4.4E-05 | 12 |
12| 0 |1.0E-05 | 13 |
13| 0 |3.3E-06 | 14 |
14| 0 |1.3E-06 | 15 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.27E-07; ||Res||=1.31E-06
15| 1 |4.7E-07 | 16 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 15 ITERATIONS
Excitation energies, hartree
0
0 0.112164
1 lowest LOWSPIN roots of symmetry B3u :
Root 1 Conv-d yes Tot Ene= -154.021564995 hartree (Ex Ene 3.0521 eV), U0^2=0.000000, U1^2=0.504459, U2^2=0.467727 ||Res||=4.7E-07
Right U1:
Value i -> a
0.4454 5( B3g ) A -> 35( Au ) B
0.4319 6( B1u ) A -> 24( B2g ) B
0.2763 5( B3g ) A -> 34( Au ) B
0.1737 6( B1u ) A -> 25( B2g ) B
Right U2:
Value i j -> a b
0.3773 4( B2g ) A, 5( B3g ) A -> 32( Au ) A, 24( B2g ) B
-0.3266 5( B3g ) A, 4( B1u ) B -> 24( B2g ) B, 29( B3g ) B
-0.2426 5( B3g ) A, 4( B1u ) B -> 24( B2g ) B, 30( B3g ) B
-0.2400 4( B2g ) A, 5( B3g ) A -> 33( Au ) A, 24( B2g ) B
EOM(2,3) CPU 53097.70 s wall 264188.99 s
CCMAN JOB: ALL CPU 53123.77 s wall 264341.60 s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.257 -11.257 -11.256 -11.255 -1.193 -0.709 -0.552 -0.721
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 3 Ag 4 Ag 2 B1g
-0.343 -0.241 -0.565 -0.856 -0.467 -0.951 -0.568
1 B2g 1 B3g 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u
-- Virtual --
0.086 0.139 0.173 0.346 0.767 0.889 1.045 1.247
5 Ag 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag
1.900 2.033 2.380 0.101 0.219 0.288 0.385 0.516
13 Ag 14 Ag 15 Ag 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g
0.783 1.095 1.158 1.492 1.878 2.967 3.300 3.393
8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 15 B1g
0.157 0.892 1.765 2.313 0.168 0.925 1.830 2.611
2 B2g 3 B2g 4 B2g 5 B2g 2 B3g 3 B3g 4 B3g 5 B3g
0.137 0.243 0.966 2.562 2.753 0.128 0.887 1.526
1 Au 2 Au 3 Au 4 Au 5 Au 2 B1u 3 B1u 4 B1u
1.601 0.084 0.172 0.249 0.405 0.494 1.009 1.180
5 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 9 B2u 10 B2u
1.285 1.535 2.194 2.816 3.079 0.082 0.165 0.247
11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u 5 B3u 6 B3u
0.318 0.423 0.893 1.084 1.223 1.430 2.321 2.711
7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 13 B3u 14 B3u
2.886
15 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.246 -11.245 -11.245 -11.244 -1.144 -0.696 -0.535 -0.694
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 3 Ag 4 Ag 2 B1g
-0.378 -0.807 -0.455 -0.894 -0.558
1 B1u 2 B2u 3 B2u 2 B3u 3 B3u
-- Virtual --
0.088 0.141 0.181 0.351 0.774 0.895 1.063 1.255
5 Ag 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag
1.913 2.050 2.416 0.103 0.219 0.293 0.403 0.527
13 Ag 14 Ag 15 Ag 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g
0.819 1.103 1.172 1.500 1.894 3.000 3.308 3.402
8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 15 B1g
0.047 0.187 0.955 1.825 2.360 0.095 0.225 0.995
1 B2g 2 B2g 3 B2g 4 B2g 5 B2g 1 B3g 2 B3g 3 B3g
1.884 2.655 0.173 0.376 1.032 2.605 2.794 0.139
4 B3g 5 B3g 1 Au 2 Au 3 Au 4 Au 5 Au 2 B1u
0.945 1.582 1.670 0.086 0.173 0.259 0.425 0.506
3 B1u 4 B1u 5 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u
1.027 1.190 1.304 1.546 2.230 2.825 3.096 0.083
9 B2u 10 B2u 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u
0.167 0.254 0.347 0.429 0.904 1.103 1.238 1.444
5 B3u 6 B3u 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u
2.342 2.729 2.905
13 B3u 14 B3u 15 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.243205 0.550599
2 C -0.243205 0.550599
3 C -0.243205 0.550599
4 C -0.243205 0.550599
5 H 0.243205 -0.050599
6 H 0.243205 -0.050599
7 H 0.243205 -0.050599
8 H 0.243205 -0.050599
--------------------------------------------------------
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 -20.8207 XY -0.0000 YY -22.8336
XZ -0.0000 YZ 0.0000 ZZ -28.2679
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 -134.3734 XXXY -0.0000 XXYY -32.7026
XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.7125 XYZZ 0.0000 YYZZ -31.4025
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\SunJan3118:59:222021SunJan3118:59:222021\0\\#,ProcedureUnspecified,6-31+G*,\\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=-153.617984\\@
Total job time: 264343.18s(wall), 53124.86s(cpu)
Sun Jan 31 18:59:22 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

2
EOM-SF-CC_2_3/slurm-1152032.out
View File

@ -45,3 +45,5 @@ QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33283/hostfile
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem33283.0 -- /mnt/beegfs/tmpdir/qchem33283.-1
rm -rf /mnt/beegfs/tmpdir/qchem33283

28
SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp Normal file
View File

@ -0,0 +1,28 @@
$comment
SF-ADC2-X
$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(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

774
SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log Normal file
View File

@ -0,0 +1,774 @@
Running Job 1 of 1 AVTZ/CBD_sf_adc2_x_avtz.inp
qchem AVTZ/CBD_sf_adc2_x_avtz.inp_41096.0 /mnt/beegfs/tmpdir/qchem41096/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc2_x_avtz.inp_41096.0 /mnt/beegfs/tmpdir/qchem41096/
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 Fri Jan 29 16:14:47 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem41096//
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-ADC2-X
$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(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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 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) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-11 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.19E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 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 -155.1267750153 2.56E-02
2 -153.6210268922 1.66E-03
3 -153.6648050807 4.22E-04
4 -153.6686470796 1.28E-04
5 -153.6689108919 1.98E-05
6 -153.6689525176 4.59E-06
7 -153.6689642905 1.66E-06
8 -153.6689690780 6.55E-07
9 -153.6689701375 1.53E-07
10 -153.6689702010 3.44E-08
11 -153.6689701919 1.03E-08
12 -153.6689701680 4.63E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0192
SCF time: CPU 73.93 s wall 74.48 s
SCF energy in the final basis set = -153.66897017
Total energy in the final basis set = -153.66897017
================================================================================
| |
| 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 --
-11.255 -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
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6689701680 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840003, 84.995848, 20.777626]
Total <r^2> [a.u.]: 207.613477
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.6925097413 a.u.
Total energy: -154.3614799093 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.883653, 84.871923, 20.444900]
Total <r^2> [a.u.]: 207.200476
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.528e-01 5.134e-01 0.1840 n n Guess.
1 4 0 2.271e-01 3.875e-01 0.0245 n n
2 6 0 6.573e-02 9.394e-02 -0.0099 n n
3 8 0 3.138e-02 4.682e-02 -0.0168 n n
4 10 0 9.607e-03 1.439e-02 -0.0178 n n
5 4 0 3.182e-03 4.549e-03 -0.0178 n n Subspace collapsed.
6 6 0 1.510e-03 2.159e-03 -0.0179 n n
7 8 0 5.539e-04 7.913e-04 -0.0179 n n
8 10 0 2.067e-04 3.026e-04 -0.0179 n n
9 4 0 7.992e-05 1.132e-04 -0.0179 n n Subspace collapsed.
10 6 0 4.320e-05 6.257e-05 -0.0179 n n
11 8 0 1.725e-05 2.813e-05 -0.0179 n n
12 10 0 8.008e-06 1.254e-05 -0.0179 n n
13 4 0 2.940e-06 4.806e-06 -0.0179 n n Subspace collapsed.
14 6 0 1.637e-06 2.661e-06 -0.0179 n n
15 8 1 5.941e-07 1.022e-06 -0.0179 y n
16 10 2 3.650e-07 6.533e-07 -0.0179 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0179 a.u. (converged)
State 1: excitation energy = 0.0370 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.487e-01 5.889e-01 0.0941 n n Guess.
1 4 0 1.236e-01 1.794e-01 -0.0582 n n
2 6 0 5.111e-02 8.435e-02 -0.0721 n n
3 8 0 1.254e-01 2.498e-01 -0.0741 n n
4 10 0 7.495e-02 1.497e-01 -0.0744 n n
5 4 0 3.095e-02 6.178e-02 -0.0744 n n Subspace collapsed.
6 6 0 1.745e-02 3.486e-02 -0.0744 n n
7 8 0 9.712e-03 1.942e-02 -0.0744 n n
8 10 0 5.511e-03 1.102e-02 -0.0744 n n
9 4 0 2.284e-03 4.568e-03 -0.0744 n n Subspace collapsed.
10 6 0 2.089e-03 4.178e-03 -0.0744 n n
11 8 0 8.970e-04 1.794e-03 -0.0744 n n
12 10 0 4.269e-04 8.537e-04 -0.0744 n n
13 4 0 1.950e-04 3.901e-04 -0.0744 n n Subspace collapsed.
14 6 1 1.117e-04 2.234e-04 -0.0744 y n
15 8 1 6.610e-05 1.322e-04 -0.0744 y n
16 10 1 4.168e-05 8.337e-05 -0.0744 y n
17 4 1 1.832e-05 3.664e-05 -0.0744 y n Subspace collapsed.
18 6 1 1.564e-05 3.128e-05 -0.0744 y n
19 8 1 6.894e-06 1.379e-05 -0.0744 y n
20 10 1 3.900e-06 7.800e-06 -0.0744 y n
21 4 1 1.854e-06 3.707e-06 -0.0744 y n Subspace collapsed.
22 6 1 1.050e-06 2.100e-06 -0.0744 y n
23 8 1 6.418e-07 1.284e-06 -0.0744 y n
24 10 2 4.250e-07 8.499e-07 -0.0744 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0744 a.u. (converged)
State 1: excitation energy = 0.0617 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 7.51878e-11
Total energy: -154.4359204311 a.u.
Excitation energy: -2.025630 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 = 0.9053, V2^2 = 0.0947
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B -0.8521
1 (B3g) A 2 (B2g) B -0.3506
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 3.25487e-07
Total energy: -154.3793491269 a.u.
Excitation energy: -0.486246 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 = 0.9004, V2^2 = 0.0996
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6145
1 (B3g) A 2 (B3g) B 0.4553
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 6.53347e-07
Total energy: -154.3245219091 a.u.
Excitation energy: 1.005678 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 = 0.8978, V2^2 = 0.1022
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B -0.6094
1 (B3g) A 1 (B3g) B -0.4986
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 8.49947e-07
Total energy: -154.2998246663 a.u.
Excitation energy: 1.677724 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 = 0.8271, V2^2 = 0.1729
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.6246
1 (B2g) A 2 (B3g) B -0.6118
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 7538.75 s wall 137433.06 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\SunJan3106:26:372021SunJan3106:26:372021\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: 137509.36s(wall), 7614.12s(cpu)
Sun Jan 31 06:26:37 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

6
SF-ADC/sf-adc2-x/q_chem
View File

@ -1,11 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --job-name=SF-ADC2-X
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_x_6_31G_d.log
qchem AVTZ/CBD_sf_adc2_x_avtz.inp AVTZ/CBD_sf_adc2_x_avtz.log

28
SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp Normal file
View File

@ -0,0 +1,28 @@
$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

14
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 → SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0
View File

@ -1,5 +1,5 @@
$comment
EOM-SF-CC(2,3)
SF-ADC3
$end
$molecule
@ -12,15 +12,17 @@ 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 = eom-cc(2,3)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
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

421
SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log Normal file
View File

@ -0,0 +1,421 @@
Running Job 1 of 1 AVTZ/CBD_sf_adc3_avtz.inp
qchem AVTZ/CBD_sf_adc3_avtz.inp_5725.0 /mnt/beegfs/tmpdir/qchem5725/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc3_avtz.inp_5725.0 /mnt/beegfs/tmpdir/qchem5725/
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 Sun Jan 31 06:27:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem5725//
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 -0.78248546 -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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 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) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-11 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.19E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 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 -155.1267750153 2.56E-02
2 -153.6210268922 1.66E-03
3 -153.6648050807 4.22E-04
4 -153.6686470796 1.28E-04
5 -153.6689108919 1.98E-05
6 -153.6689525176 4.59E-06
7 -153.6689642905 1.66E-06
8 -153.6689690780 6.55E-07
9 -153.6689701375 1.53E-07
10 -153.6689702010 3.44E-08
11 -153.6689701919 1.03E-08
12 -153.6689701680 4.63E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0192
SCF time: CPU 73.75 s wall 74.40 s
SCF energy in the final basis set = -153.66897017
Total energy in the final basis set = -153.66897017
================================================================================
| |
| 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 --
-11.255 -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
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6689701680 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840003, 84.995848, 20.777626]
Total <r^2> [a.u.]: 207.613477
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.6925097413 a.u.
Total energy: -154.3614799093 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.883653, 84.871923, 20.444900]
Total <r^2> [a.u.]: 207.200476
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(3) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.0251322435 a.u.
Total energy: -154.3866121527 a.u.
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.218e-01 4.733e-01 0.1701 n n Guess.
1 4 0 2.075e-01 3.467e-01 0.0309 n n
2 6 0 5.753e-02 8.266e-02 -0.0006 n n
3 8 0 2.338e-02 3.401e-02 -0.0056 n n
4 10 0 7.060e-03 1.016e-02 -0.0061 n n
5 4 0 2.525e-03 3.998e-03 -0.0062 n n Subspace collapsed.
6 6 0 1.264e-03 1.920e-03 -0.0062 n n
7 8 0 4.378e-04 6.569e-04 -0.0062 n n

6
SF-ADC/sf-adc3/q_chem
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@ -1,11 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --job-name=SF-ADC3
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp 6-31+G_d/CBD_sf_adc3_6_31G_d.log
qchem AVTZ/CBD_sf_adc3_avtz.inp AVTZ/CBD_sf_adc3_avtz.log

49
SF-ADC/sf-adc3/slurm-1151682.out
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@ -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_Denis/SF-ADC/sf-adc3
input file: 6-31+G_d/CBD_sf_adc3_6_31G_d.inp
output file: 6-31+G_d/CBD_sf_adc3_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: qchem47449
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem47449
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem47449
workdir0: /mnt/beegfs/tmpdir/qchem47449
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem47449/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem47449.0 -- /mnt/beegfs/tmpdir/qchem47449.-1
rm -rf /mnt/beegfs/tmpdir/qchem47449

26
SF-CIS/AVQZ/CBD_sf_cis_avqz.inp
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@ -1,5 +1,5 @@
$comment
SF-CIS
SCF_GUESS
$end
$molecule
@ -14,6 +14,27 @@ H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
UNRESTRICTED = TRUE
RPA = FALSE
$end
@@@@@
$comment
SF-CIS
$end
$molecule
read
$end
$rem
JOBTYPE = sp
METHOD = HF
@ -24,8 +45,9 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
SCF_GUESS = READ
$end

1263
SF-CIS/AVQZ/CBD_sf_cis_avqz.log
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File diff suppressed because it is too large Load Diff

6
SF-CIS/q_chem
View File

@ -1,11 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --job-name=SF-CIS
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp 6-31+G_d/CBD_sf_cis_6_31G_d.log
qchem AVQZ/CBD_sf_cis_avqz.inp AVQZ/CBD_sf_cis_avqz.log

2
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp
View File

@ -17,7 +17,7 @@ $end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = aug-cc-pVQZ
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100

31
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_37862.0
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@ -1,31 +0,0 @@
$comment
SF-B3LYP
$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 = B3LYP
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

27
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0
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@ -1,27 +0,0 @@
$comment
SCF_GUESS
$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 = B3LYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
UNRESTRICTED = TRUE
RPA = FALSE
$end

25
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.1
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@ -1,25 +0,0 @@
$comment
SF-B3LYP
$end
$molecule
read
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
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
SCF_GUESS = READ
$end

431
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log
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@ -1,7 +1,7 @@
Running Job 1 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/
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/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Jan 25 17:25:16 2021
Q-Chem begins on Fri Jan 29 11:19:59 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem48689//
Scratch files written to /mnt/beegfs/tmpdir/qchem39181//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -110,7 +110,7 @@ $end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = aug-cc-pVQZ
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
@ -118,6 +118,300 @@ UNRESTRICTED = TRUE
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-pVDZ
There are 56 shells and 128 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 1534 shell pairs
There are 8094 function pairs ( 9178 Cartesian)
Smallest overlap matrix eigenvalue = 5.52E-04
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 from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 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 -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
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
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/
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 Fri Jan 29 11:21:19 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39181//
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:
--------------------------------------------------------------
$comment
SF-B3LYP
$end
$molecule
read
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
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 = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
SCF_GUESS = READ
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
@ -163,9 +457,7 @@ $end
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
Guess MOs from SCF MO coefficient file
-----------------------------------------------------------------------
General SCF calculation program by
@ -177,16 +469,125 @@ $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 -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
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

2
SF-TDDFT/b3lyp/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

47
SF-TDDFT/b3lyp/slurm-1151687.out
View File

@ -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_Denis/SF-TDDFT/b3lyp
input file: AVQZ/CBD_sf_td_b3lyp_avqz.inp
output file: AVQZ/CBD_sf_td_b3lyp_avqz.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: qchem48689
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem48689
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem48689
workdir0: /mnt/beegfs/tmpdir/qchem48689
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem48689/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE