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CBD/SF-ADC/sf-adc2-x/AVDZ/CBD_sf_adc2_x_avdz.log

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input and output SF-ADC
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D4h outputs
2021-03-23 15:00:29 +01:00
Running Job 1 of 1 AVDZ/CBD_sf_adc2_x_avdz.inp
qchem AVDZ/CBD_sf_adc2_x_avdz.inp_41443.0 /mnt/beegfs/tmpdir/qchem41443/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_x_avdz.inp_41443.0 /mnt/beegfs/tmpdir/qchem41443/
input and output SF-ADC
2021-01-26 18:30:12 +01:00
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/
D4h outputs
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Q-Chem begins on Tue Mar 23 10:26:19 2021
input and output SF-ADC
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Host:
0
D4h outputs
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Scratch files written to /mnt/beegfs/tmpdir/qchem41443//
input and output SF-ADC
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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-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
D4h outputs
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SF_STATES = [2,2,0,0,0,0,0,0]
input and output SF-ADC
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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-pVDZ
There are 56 shells and 128 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 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.04E-05
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 -155.1272444610 5.50E-02
2 -153.5858978626 3.46E-03
3 -153.6286938828 8.60E-04
4 -153.6322892345 2.19E-04
5 -153.6324849382 3.94E-05
6 -153.6325226830 8.51E-06
7 -153.6325336843 3.10E-06
8 -153.6325382341 1.20E-06
9 -153.6325391486 2.87E-07
10 -153.6325392118 5.63E-08
11 -153.6325392171 1.42E-08
12 -153.6325392165 3.17E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0178
D4h outputs
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SCF time: CPU 4.99 s wall 5.18 s
input and output SF-ADC
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SCF energy in the final basis set = -153.63253922
Total energy in the final basis set = -153.63253922
================================================================================
| |
| 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 --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6325392165 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.860240, 85.028933, 20.919621]
Total <r^2> [a.u.]: 207.808794
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.5315795968 a.u.
Total energy: -154.1641188133 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 102.267870, 85.281360, 20.763356]
Total <r^2> [a.u.]: 208.312586
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.233e-01 4.648e-01 0.1575 n n Guess.
1 4 0 1.503e-01 2.204e-01 0.0134 n n
2 6 0 4.967e-02 7.347e-02 -0.0127 n n
3 8 0 2.294e-02 3.356e-02 -0.0178 n n
4 10 0 6.468e-03 9.341e-03 -0.0184 n n
5 4 0 2.264e-03 3.396e-03 -0.0184 n n Subspace collapsed.
6 6 0 9.414e-04 1.468e-03 -0.0184 n n
7 8 0 3.677e-04 5.571e-04 -0.0184 n n
8 10 0 1.249e-04 1.837e-04 -0.0184 n n
9 4 0 5.042e-05 7.324e-05 -0.0184 n n Subspace collapsed.
10 6 0 2.404e-05 3.514e-05 -0.0184 n n
11 8 0 9.664e-06 1.517e-05 -0.0184 n n
12 10 0 4.000e-06 6.232e-06 -0.0184 n n
13 4 0 1.595e-06 2.513e-06 -0.0184 n n Subspace collapsed.
14 6 1 7.412e-07 1.190e-06 -0.0184 y n
15 8 2 2.770e-07 4.657e-07 -0.0184 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0184 a.u. (converged)
State 1: excitation energy = 0.0373 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.341e-01 4.810e-01 0.0936 n n Guess.
1 4 0 1.614e-01 2.803e-01 -0.0535 n n
2 6 0 7.217e-02 1.325e-01 -0.0719 n n
3 8 0 3.391e-02 6.542e-02 -0.0742 n n
4 10 0 1.110e-02 2.136e-02 -0.0744 n n
5 4 0 4.222e-03 8.091e-03 -0.0744 n n Subspace collapsed.
6 6 0 2.342e-03 4.522e-03 -0.0744 n n
7 8 0 1.718e-03 3.421e-03 -0.0744 n n
8 10 0 6.800e-04 1.356e-03 -0.0744 n n
9 4 0 3.660e-04 7.312e-04 -0.0744 n n Subspace collapsed.
10 6 0 2.297e-04 4.591e-04 -0.0744 n n
11 8 0 1.217e-04 2.434e-04 -0.0744 n n
12 10 0 5.741e-05 1.148e-04 -0.0744 n n
13 4 1 2.356e-05 4.711e-05 -0.0744 y n Subspace collapsed.
14 6 1 1.276e-05 2.551e-05 -0.0744 y n
15 8 1 8.285e-06 1.657e-05 -0.0744 y n
16 10 1 3.844e-06 7.689e-06 -0.0744 y n
17 4 1 1.974e-06 3.948e-06 -0.0744 y n Subspace collapsed.
18 6 1 1.307e-06 2.613e-06 -0.0744 y n
19 8 1 6.500e-07 1.300e-06 -0.0744 y n
20 10 2 3.074e-07 6.148e-07 -0.0744 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0744 a.u. (converged)
State 1: excitation energy = 0.0608 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
D4h outputs
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Excited state 1 (B1g) [converged]
input and output SF-ADC
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----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 1.05968e-09
Total energy: -154.2385316773 a.u.
Excitation energy: -2.024877 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 = 0.9071, V2^2 = 0.0929
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.8705
1 (B3g) A 2 (B2g) B -0.3249
-------------------------------------------------------------
----------------------------------------------------------------------------
D4h outputs
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Excited state 2 (Ag) [converged]
input and output SF-ADC
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----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 3.00235e-07
Total energy: -154.1825303978 a.u.
Excitation energy: -0.501005 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 = 0.9018, V2^2 = 0.0982
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6274
1 (B3g) A 1 (B3g) B -0.5278
-------------------------------------------------------------
----------------------------------------------------------------------------
D4h outputs
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Excited state 3 (Ag) [converged]
input and output SF-ADC
2021-01-26 18:30:12 +01:00
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 4.65669e-07
Total energy: -154.1268417543 a.u.
Excitation energy: 1.014360 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 = 0.8996, V2^2 = 0.1004
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6236
1 (B3g) A 1 (B3g) B 0.5714
-------------------------------------------------------------
----------------------------------------------------------------------------
D4h outputs
2021-03-23 15:00:29 +01:00
Excited state 4 (B1g) [converged]
input and output SF-ADC
2021-01-26 18:30:12 +01:00
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 6.14847e-07
Total energy: -154.1032722765 a.u.
Excitation energy: 1.655718 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 = 0.8287, V2^2 = 0.1713
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.7218
1 (B2g) A 2 (B3g) B 0.5212
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
D4h outputs
2021-03-23 15:00:29 +01:00
Time of ADC calculation: CPU 311.40 s wall 2863.85 s
input and output SF-ADC
2021-01-26 18:30:12 +01:00
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.205349 0.579516
2 C 0.205349 0.579516
3 C 0.205349 0.579516
4 C 0.205349 0.579516
5 H -0.205349 -0.079516
6 H -0.205349 -0.079516
7 H -0.205349 -0.079516
8 H -0.205349 -0.079516
--------------------------------------------------------
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 -20.7234 XY -0.0000 YY -22.7866
XZ 0.0000 YZ 0.0000 ZZ -28.1376
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 -134.1328 XXXY 0.0000 XXYY -32.2292
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
-----------------------------------------------------------------
Archival summary:
D4h outputs
2021-03-23 15:00:29 +01:00
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueMar2311:14:102021TueMar2311:14:102021\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=-153.632539\\@
input and output SF-ADC
2021-01-26 18:30:12 +01:00
D4h outputs
2021-03-23 15:00:29 +01:00
Total job time: 2870.66s(wall), 317.49s(cpu)
Tue Mar 23 11:14:10 2021
input and output SF-ADC
2021-01-26 18:30:12 +01:00
*************************************************************
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* Thank you very much for using Q-Chem. Have a nice day. *
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