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26
D4h/spin-flip/EOM-SF-CCSD/6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp Normal file
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@ -0,0 +1,26 @@
$comment
EOM-SF-CCSD
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-ccsd
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end

25
D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp Normal file
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@ -0,0 +1,25 @@
$comment
EOM-SF-CCSD
$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 = eom-ccsd
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end

669
D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log Normal file
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Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp
qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/
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 Mon Feb 8 11:30:41 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem32997//
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
Core orbitals will be frozen
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CCSD
$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 = eom-ccsd
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
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 5000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 4808 MB
Warning: actual memory use might exceed 5000 MB
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) 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-14 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
-----------------------------------------------------------------------
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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1272444610 2.75e-02
2 -153.5858978649 1.86e-03
3 -153.6286839895 4.87e-04
4 -153.6322968740 1.29e-04
5 -153.6324879919 4.28e-05
6 -153.6325264875 1.94e-05
7 -153.6325378061 6.36e-06
8 -153.6325391742 1.13e-06
9 -153.6325392120 2.55e-07
10 -153.6325392146 6.10e-08
11 -153.6325392181 1.46e-08
12 -153.6325392170 2.62e-09
13 -153.6325392180 4.72e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 6.02s wall 6.00s
<S^2> = 2.017753801
SCF energy in the final basis set = -153.6325392180
Total energy in the final basis set = -153.6325392180
------------------------------------------------------------------------------
CCMAN2: suite of methods based on coupled cluster
and equation of motion theories.
Components:
* libvmm-1.3-trunk
by Evgeny Epifanovsky, Ilya Kaliman.
* libtensor-2.5-trunk
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
Ilya Kaliman.
* libcc-2.5-trunk
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
CCMAN original authors:
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
Edward F. C. Byrd (2000)
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
Ana-Maria C. Cristian (2003)
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
Prashant Manohar (2009)
------------------------------------------------------------------------------
Allocating and initializing 4808MB of RAM...
Calculation will run on 1 core.
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
Occupation and symmetry of molecular orbitals
Point group: D2h (8 irreducible representations).
Ag B1g B2g B3g Au B1u B2u B3u All
------------------------------------------------------------------------
All molecular orbitals:
- Alpha 23 23 9 9 9 9 23 23 128
- Beta 23 23 9 9 9 9 23 23 128
------------------------------------------------------------------------
Alpha orbitals:
- Frozen occupied 1 1 0 0 0 0 1 1 4
- Active occupied 3 1 1 1 0 1 2 2 11
- Active virtual 19 21 8 8 9 8 20 20 113
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Beta orbitals:
- Frozen occupied 1 1 0 0 0 0 1 1 4
- Active occupied 3 1 0 0 0 1 2 2 9
- Active virtual 19 21 9 9 9 8 20 20 115
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 19.80 s wall 29.19 s
MP2 amplitudes: CPU 1.39 s wall 2.29 s
Running a double precision version
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 100 1.00e-06 1.00e-04
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
-154.15301304
1 -154.16567505 1.27e-02 7.54e-01
2 -154.18070123 1.50e-02 9.35e-02
3 -154.18255010 1.85e-03 3.20e-02
4 -154.18446879 1.92e-03 1.36e-02 Switched to DIIS steps.
5 -154.18499424 5.25e-04 8.08e-03
6 -154.18500988 1.56e-05 2.40e-03
7 -154.18500658 3.30e-06 5.73e-04
8 -154.18500803 1.45e-06 2.54e-04
9 -154.18500846 4.39e-07 6.51e-05
------------------------------------------------------------------------------
-154.18500846 CCSD T converged.
End of double precision
SCF energy = -153.63253922
MP2 energy = -154.15301304
CCSD correlation energy = -0.55246925
CCSD total energy = -154.18500846
CCSD T1^2 = 0.0050 T2^2 = 0.2403 Leading amplitudes:
Amplitude Orbitals with energies
0.0353 1 (B1u) B -> 6 (B1u) B
-0.3824 0.8751
-0.0251 1 (B1u) B -> 2 (B1u) B
-0.3824 0.1243
-0.0139 1 (B3g) A -> 6 (B3g) A
-0.2403 1.0450
-0.0123 1 (B3g) A -> 4 (B3g) A
-0.2403 0.6235
Amplitude Orbitals with energies
-0.0759 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B
-0.2403 -0.3824 0.2125 0.0466
0.0759 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A
-0.2403 -0.3824 0.0466 0.2125
0.0759 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B2g) B
-0.3824 -0.2403 0.2125 0.0466
-0.0759 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 2 (Au) A
-0.3824 -0.2403 0.0466 0.2125
Computing CCSD intermediates for later calculations in double precision
Finished.
CCSD calculation: CPU 72.18 s wall 74.97 s
Solving for EOMSF-CCSD Ag transitions.
Running a double precision version
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
2 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 4 1.86e-01 3.3817 5.4213
1 0 6 4.67e-02 1.0862 2.7918
2 0 8 6.65e-03 0.1989 1.8678
3 0 10 9.80e-04 0.0357 1.7319
4 0 12 9.08e-05 0.0236 1.7253
5 1 14 9.29e-06 0.0205 1.7242*
6 2 15 4.67e-06 0.0201* 1.7242*
Davidson procedure converged
EOMSF transition 1/Ag
Total energy = -154.18427083 a.u. Excitation energy = 0.0201 eV.
R1^2 = 0.9393 R2^2 = 0.0607 Res^2 = 1.26e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.6324 1 (B2g) A -> 1 (B2g) B
0.5451 1 (B3g) A -> 1 (B3g) B
0.4025 1 (B3g) A -> 2 (B3g) B
-0.2448 1 (B2g) A -> 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3427
15 Occ Alpha 1 (B3g) -0.2403
17 Vir Beta 1 (B2g) 0.0466
27 Vir Beta 2 (B2g) 0.1643
19 Vir Beta 1 (B3g) 0.0923
32 Vir Beta 2 (B3g) 0.1989
EOMSF transition 2/Ag
Total energy = -154.12164493 a.u. Excitation energy = 1.7242 eV.
R1^2 = 0.9343 R2^2 = 0.0657 Res^2 = 8.08e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.6405 1 (B2g) A -> 1 (B2g) B
-0.5857 1 (B3g) A -> 1 (B3g) B
-0.3511 1 (B3g) A -> 2 (B3g) B
-0.2172 1 (B2g) A -> 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3427
15 Occ Alpha 1 (B3g) -0.2403
17 Vir Beta 1 (B2g) 0.0466
27 Vir Beta 2 (B2g) 0.1643
19 Vir Beta 1 (B3g) 0.0923
32 Vir Beta 2 (B3g) 0.1989
Solving for EOMSF-CCSD B1g transitions.
Running a double precision version
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
2 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 4 1.81e-01 1.9286 7.7655
1 0 6 5.12e-02 -0.6430 5.1313
2 0 8 1.49e-02 -1.4873 3.3806
3 0 10 2.57e-03 -1.5841 2.6992
4 0 12 2.80e-04 -1.5888 2.6389
5 1 14 2.92e-05 -1.5905* 2.6275
6 2 15 4.81e-06 -1.5905* 2.6254*
Davidson procedure converged
EOMSF transition 1/B1g
Total energy = -154.24345808 a.u. Excitation energy = -1.5905 eV.
R1^2 = 0.9494 R2^2 = 0.0506 Res^2 = 3.64e-06
Conv-d = yes
Amplitude Transitions between orbitals
0.8781 1 (B3g) A -> 1 (B2g) B
0.3276 1 (B3g) A -> 2 (B2g) B
-0.1526 1 (B2g) A -> 1 (B3g) B
-0.1361 1 (B2g) A -> 2 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3427
15 Occ Alpha 1 (B3g) -0.2403
17 Vir Beta 1 (B2g) 0.0466
27 Vir Beta 2 (B2g) 0.1643
19 Vir Beta 1 (B3g) 0.0923
32 Vir Beta 2 (B3g) 0.1989
EOMSF transition 2/B1g
Total energy = -154.08852648 a.u. Excitation energy = 2.6254 eV.
R1^2 = 0.9084 R2^2 = 0.0916 Res^2 = 5.99e-06
Conv-d = yes
Amplitude Transitions between orbitals
0.7478 1 (B2g) A -> 1 (B3g) B
0.5280 1 (B2g) A -> 2 (B3g) B
0.2041 1 (B3g) A -> 1 (B2g) B
-0.0846 1 (B2g) A -> 4 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3427
15 Occ Alpha 1 (B3g) -0.2403
17 Vir Beta 1 (B2g) 0.0466
19 Vir Beta 1 (B3g) 0.0923
32 Vir Beta 2 (B3g) 0.1989
60 Vir Beta 4 (B3g) 0.6553
EOMSF-CCSD calculation: CPU 87.31 s wall 90.14 s
Total ccman2 time: CPU 183.13 s wall 199.15 s
--------------------------------------------------------------
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 0.579517
2 C 0.205349 0.579517
3 C 0.205349 0.579517
4 C 0.205349 0.579517
5 H -0.205349 -0.079517
6 H -0.205349 -0.079517
7 H -0.205349 -0.079517
8 H -0.205349 -0.079517
--------------------------------------------------------
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:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb811:34:082021MonFeb811:34:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
Total job time: 206.87s(wall), 190.57s(cpu)
Mon Feb 8 11:34:08 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

26
D4h/spin-flip/EOM-SF-CCSD/AVQZ/CBD_eom_sf_ccsd_avqz.inp Normal file
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@ -0,0 +1,26 @@
$comment
EOM-SF-CCSD
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-ccsd
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
MAX_SCF_CYCLES = 100
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end

26
D4h/spin-flip/EOM-SF-CCSD/AVQZ/CBD_eom_sf_ccsd_avqz.inp_42832.0 Normal file
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@ -0,0 +1,26 @@
$comment
EOM-SF-CCSD
$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 = eom-ccsd
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
MAX_SCF_CYCLES = 100
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end

26
D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp Normal file
View File

@ -0,0 +1,26 @@
$comment
EOM-SF-CCSD
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-ccsd
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
MAX_SCF_CYCLES = 100
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end

11
D4h/spin-flip/EOM-SF-CCSD/q_chem Executable file
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@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=EOM-SF-CCSD
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_eom_sf_ccsd_avqz.inp AVQZ/CBD_eom_sf_ccsd_avqz.log

26
D4h/spin-flip/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp Normal file
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@ -0,0 +1,26 @@
$comment
EOM-SF-CC(2,3)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end

25
D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp Normal file
View File

@ -0,0 +1,25 @@
$comment
EOM-SF-CC(2,3)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end

28
D4h/spin-flip/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.inp Normal file
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@ -0,0 +1,28 @@
$comment
EOM-SF-CC(2,3)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
MAX_SCF_CYCLES = 100
MEM_TOTAL = 4000
MEM_STATIC = 1000
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end

11
D4h/spin-flip/EOM-SF-CC_2_3/q_chem Executable file
View File

@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=EOM-CC(2,3)
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVTZ/CBD_eom_sf_cc2_3_avtz.inp AVTZ/CBD_eom_sf_cc2_3_avtz.log

28
D4h/spin-flip/SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp Normal file
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@ -0,0 +1,28 @@
$comment
SF-ADC2-X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

27
D4h/spin-flip/SF-ADC/sf-adc2-x/AVDZ/CBD_sf_adc2_x_avdz.inp Normal file
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@ -0,0 +1,27 @@
$comment
SF-ADC2-X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

27
D4h/spin-flip/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp Normal file
View File

@ -0,0 +1,27 @@
$comment
SF-ADC2-X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

28
D4h/spin-flip/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp_33686.0 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-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

577
D4h/spin-flip/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log Normal file
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@ -0,0 +1,577 @@
Running Job 1 of 1 AVQZ/CBD_sf_adc2_x_avqz.inp
qchem AVQZ/CBD_sf_adc2_x_avqz.inp_33686.0 /mnt/beegfs/tmpdir/qchem33686/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_33686.0 /mnt/beegfs/tmpdir/qchem33686/
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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 Mar 5 08:16:37 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem33686//
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-pVQZ
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-pVQZ
There are 136 shells and 504 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 9084 shell pairs
There are 125812 function pairs ( 203784 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Q-Chem warning in module stvman/mkSTV.C, line 318:
Overlap eigenvalue is smaller than square root of threshold
Use THRESH >= 12 to get rid of this warning
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
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 -155.1299375990 1.41E-02
2 -153.6296355944 9.16E-04
3 -153.6736460798 2.35E-04
4 -153.6775298641 7.22E-05
5 -153.6777998782 1.09E-05
6 -153.6778421368 2.62E-06
7 -153.6778541480 9.36E-07
8 -153.6778589670 3.72E-07
9 -153.6778600439 8.86E-08
10 -153.6778601278 1.99E-08
11 -153.6778601363 5.88E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0193
SCF time: CPU 862.03 s wall 863.59 s
SCF energy in the final basis set = -153.67786014
Total energy in the final basis set = -153.67786014
================================================================================
| |
| 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 --
-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -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 --
0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g
0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g
0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356
9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u
0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412
5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au
0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479
5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g
0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670
6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u
0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743
7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u
0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814
8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u
0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890
9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au
0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982
20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102
11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au
1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185
24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u
1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286
11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g
1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394
25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g
1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u
1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813
29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag
1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053
31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g
2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128
18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au
2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236
19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u
2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334
18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u
2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440
21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u
2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526
37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u
2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665
22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g
2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806
39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901
23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u
2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126
38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au
3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g
3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548
44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g
3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698
45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u
3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920
43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u
3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069
29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u
4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343
26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g
4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537
27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865
30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u
4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u
5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815
52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag
6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g
6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705
34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u
6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au
6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042
57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u
7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225
65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496
59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035
66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u
8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u
8.353 8.450 8.493 8.503 8.551 8.594 8.602 8.649
40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g
8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284
70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g
9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595
73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g
9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.243 -11.242 -11.241 -11.241 -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 --
0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085
5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag
0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g
0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u
0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283
8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u
0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355
4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u
0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397
10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u
0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470
4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g
0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534
13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag
0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663
16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u
0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741
7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag
0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799
16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag
0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855
21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag
0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g
0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u
1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176
9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au
1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271
24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u
1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag
1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u
1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885
30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g
1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037
31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u
2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g
2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213
33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g
2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319
17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u
2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442
35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u
2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509
20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g
2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626
18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g
2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754
41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u
2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895
23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au
2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102
41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag
3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531
24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677
25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g
3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884
46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g
3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052
28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag
4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272
45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g
4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508
29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au
4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712
30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g
4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707
51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337
32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u
6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678
61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g
6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828
59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995
36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag
7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186
61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687
61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u
7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268
66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u
8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594
64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag
8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902
69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250
67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u
9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820
73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag
10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
26.430 26.656
79 B1g 80 B3u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6778601363 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840382, 84.992596, 20.747863]
Total <r^2> [a.u.]: 207.580841
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.7691395495 a.u.
Total energy: -154.4469996858 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.739333, 84.720857, 20.320490]
Total <r^2> [a.u.]: 206.780680
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.970e-01 5.628e-01 0.1930 n n Guess.
1 4 0 3.082e-01 5.634e-01 0.0222 n n
2 6 0 1.871e-01 3.637e-01 -0.0109 n n
3 8 0 7.001e-02 1.351e-01 -0.0167 n n
4 10 0 2.293e-02 4.434e-02 -0.0173 n n
5 4 0 8.058e-03 1.544e-02 -0.0173 n n Subspace collapsed.
6 6 0 3.302e-03 6.190e-03 -0.0173 n n
7 8 0 1.470e-03 2.839e-03 -0.0173 n n
8 10 0 5.999e-04 1.173e-03 -0.0173 n n
9 4 0 2.661e-04 5.236e-04 -0.0173 n n Subspace collapsed.
10 6 0 1.673e-04 3.295e-04 -0.0173 n n
11 8 0 6.154e-05 1.216e-04 -0.0173 n n
12 10 0 2.931e-05 5.805e-05 -0.0173 n n
13 4 0 1.099e-05 2.181e-05 -0.0173 n n Subspace collapsed.
14 6 0 5.867e-06 1.164e-05 -0.0173 n n
15 8 1 2.721e-06 5.422e-06 -0.0173 y n
16 10 1 1.546e-06 3.080e-06 -0.0173 y n
17 4 1 7.421e-07 1.481e-06 -0.0173 y n Subspace collapsed.
18 6 2 4.066e-07 8.111e-07 -0.0173 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0173 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 3.647e-01 6.260e-01 0.1002 n n Guess.
1 4 0 1.143e-01 1.842e-01 -0.0565 n n
2 6 0 4.550e-02 6.642e-02 -0.0714 n n
3 8 0 5.581e-02 1.084e-01 -0.0739 n n
4 10 0 1.164e-01 2.327e-01 -0.0742 n n
5 4 0 5.560e-02 1.111e-01 -0.0743 n n Subspace collapsed.
6 6 0 3.758e-02 7.513e-02 -0.0743 n n
7 8 0 2.007e-02 4.014e-02 -0.0743 n n
8 10 0 9.161e-03 1.832e-02 -0.0743 n n
9 4 0 3.431e-03 6.861e-03 -0.0743 n n Subspace collapsed.
10 6 0 2.719e-03 5.438e-03 -0.0743 n n
11 8 0 1.287e-03 2.573e-03 -0.0743 n n
12 10 0 7.018e-04 1.404e-03 -0.0743 n n
13 4 0 2.956e-04 5.913e-04 -0.0743 n n Subspace collapsed.
14 6 0 2.223e-04 4.446e-04 -0.0743 n n
15 8 1 1.153e-04 2.307e-04 -0.0743 y n
16 10 1 6.895e-05 1.379e-04 -0.0743 y n

28
D4h/spin-flip/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
D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log Normal file
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@ -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. *
* *
*************************************************************

11
D4h/spin-flip/SF-ADC/sf-adc2-x/q_chem Executable file
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@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC2-X
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_adc2_x_avqz.inp AVQZ/CBD_sf_adc2_x_avqz.log

28
D4h/spin-flip/SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp Normal file
View File

@ -0,0 +1,28 @@
$comment
SF-ADC2
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

27
D4h/spin-flip/SF-ADC/sf-adc2/AVDZ/CBD_sf_adc2_avdz.inp Normal file
View File

@ -0,0 +1,27 @@
$comment
SF-ADC2
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

27
D4h/spin-flip/SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.inp Normal file
View File

@ -0,0 +1,27 @@
$comment
SF-ADC2
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

27
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp Normal file
View File

@ -0,0 +1,27 @@
$comment
SF-ADC2
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
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

29
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_16177.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_26982.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_27609.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_28669.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_29538.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_9066.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

10
D4h/spin-flip/SF-ADC/sf-adc2/q_chem Executable file
View File

@ -0,0 +1,10 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC2
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_adc2_avqz.inp AVQZ/CBD_sf_adc2_avqz.log

28
D4h/spin-flip/SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp Normal file
View File

@ -0,0 +1,28 @@
$comment
SF-ADC3
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

27
D4h/spin-flip/SF-ADC/sf-adc3/AVDZ/CBD_sf_adc3_avdz.inp Normal file
View File

@ -0,0 +1,27 @@
$comment
SF-ADC3
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

27
D4h/spin-flip/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.inp Normal file
View File

@ -0,0 +1,27 @@
$comment
SF-ADC3
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

28
D4h/spin-flip/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.inp_26694.0 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-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

28
D4h/spin-flip/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.inp_32584.0 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-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

539
D4h/spin-flip/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.log Normal file
View File

@ -0,0 +1,539 @@
Running Job 1 of 1 AVQZ/CBD_sf_adc3_avqz.inp
qchem AVQZ/CBD_sf_adc3_avqz.inp_32584.0 /mnt/beegfs/tmpdir/qchem32584/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc3_avqz.inp_32584.0 /mnt/beegfs/tmpdir/qchem32584/
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 Mon Feb 8 11:27:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem32584//
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-pVQZ
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-pVQZ
There are 136 shells and 504 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 9084 shell pairs
There are 125812 function pairs ( 203784 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Q-Chem warning in module stvman/mkSTV.C, line 318:
Overlap eigenvalue is smaller than square root of threshold
Use THRESH >= 12 to get rid of this warning
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
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 -155.1299375990 1.41E-02
2 -153.6296355944 9.16E-04
3 -153.6736460798 2.35E-04
4 -153.6775298641 7.22E-05
5 -153.6777998782 1.09E-05
6 -153.6778421368 2.62E-06
7 -153.6778541480 9.36E-07
8 -153.6778589670 3.72E-07
9 -153.6778600439 8.86E-08
10 -153.6778601278 1.99E-08
11 -153.6778601363 5.88E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0193
SCF time: CPU 1084.89 s wall 1086.29 s
SCF energy in the final basis set = -153.67786014
Total energy in the final basis set = -153.67786014
================================================================================
| |
| 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 --
-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -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 --
0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g
0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g
0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356
9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u
0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412
5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au
0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479
5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g
0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670
6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u
0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743
7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u
0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814
8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u
0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890
9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au
0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982
20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102
11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au
1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185
24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u
1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286
11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g
1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394
25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g
1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u
1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813
29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag
1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053
31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g
2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128
18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au
2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236
19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u
2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334
18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u
2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440
21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u
2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526
37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u
2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665
22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g
2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806
39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901
23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u
2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126
38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au
3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g
3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548
44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g
3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698
45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u
3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920
43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u
3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069
29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u
4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343
26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g
4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537
27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865
30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u
4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u
5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815
52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag
6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g
6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705
34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u
6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au
6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042
57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u
7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225
65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496
59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035
66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u
8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u
8.353 8.450 8.493 8.503 8.551 8.594 8.602 8.649
40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g
8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284
70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g
9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595
73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g
9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.243 -11.242 -11.241 -11.241 -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 --
0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085
5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag
0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g
0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u
0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283
8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u
0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355
4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u
0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397
10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u
0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470
4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g
0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534
13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag
0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663
16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u
0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741
7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag
0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799
16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag
0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855
21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag
0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g
0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u
1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176
9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au
1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271
24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u
1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag
1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u
1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885
30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g
1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037
31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u
2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g
2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213
33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g
2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319
17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u
2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442
35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u
2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509
20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g
2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626
18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g
2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754
41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u
2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895
23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au
2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102
41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag
3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531
24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677
25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g
3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884
46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g
3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052
28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag
4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272
45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g
4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508
29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au
4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712
30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g
4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707
51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337
32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u
6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678
61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g
6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828
59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995
36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag
7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186
61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687
61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u
7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268
66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u
8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594
64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag
8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902
69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250
67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u
9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820
73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag
10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
26.430 26.656
79 B1g 80 B3u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6778601363 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840382, 84.992596, 20.747863]
Total <r^2> [a.u.]: 207.580841
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.7691395495 a.u.
Total energy: -154.4469996858 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.739333, 84.720857, 20.320490]
Total <r^2> [a.u.]: 206.780680
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(3) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.0211825855 a.u.
Total energy: -154.4681822713 a.u.
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.305e-01 5.173e-01 0.1850 n n Guess.
1 4 0 2.955e-01 5.386e-01 0.0359 n n

27
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@ -0,0 +1,27 @@
$comment
SF-ADC3
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

11
D4h/spin-flip/SF-ADC/sf-adc3/q_chem Executable file
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@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC3
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_adc3_avqz.inp AVQZ/CBD_sf_adc3_avqz.log

31
D4h/spin-flip/SF-CIS-D/6-31+G_d/CBD_sf_cis_d_6_31G_d.inp Normal file
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@ -0,0 +1,31 @@
$comment
SF-CIS(D)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = CIS(D)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
SPIN_FLIP = TRUE
CIS_N_ROOTS = 8
UNRESTRICTED = TRUE
RPA = FALSE
MEM_TOTAL = 10000
MEM_STATIC = 5000
AO2MO_DISK = 4000
$end

30
D4h/spin-flip/SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.inp Normal file
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@ -0,0 +1,30 @@
$comment
SF-CIS(D)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = CIS(D)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
SPIN_FLIP = TRUE
CIS_N_ROOTS = 8
UNRESTRICTED = TRUE
RPA = FALSE
MEM_TOTAL = 10000
MEM_STATIC = 5000
AO2MO_DISK = 4000
$end

26
D4h/spin-flip/SF-CIS-D/AVQZ/CBD_sf_cis_d_avqz.inp Normal file
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@ -0,0 +1,26 @@
$comment
SF-CIS(D)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = CIS(D)
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

26
D4h/spin-flip/SF-CIS-D/AVTZ/CBD_sf_cis_d_avtz.inp Normal file
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@ -0,0 +1,26 @@
$comment
SF-CIS(D)
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = CIS(D)
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

11
D4h/spin-flip/SF-CIS-D/q_chem Executable file
View File

@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=SF-CIS(D)
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_cis_d_avqz.inp AVQZ/CBD_sf_cis_d_avqz.log

32
D4h/spin-flip/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.inp Normal file
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@ -0,0 +1,32 @@
$comment
SF-CIS
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
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
$end

31
D4h/spin-flip/SF-CIS/AVDZ/CBD_sf_cis_avdz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-CIS
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = aug-cc-pVDZ
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
$end

31
D4h/spin-flip/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp Normal file
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@ -0,0 +1,31 @@
$comment
SF-CIS
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = HF
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
$end

714
D4h/spin-flip/SF-CIS/AVQZ/CBD_sf_cis_avqz.log Normal file
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@ -0,0 +1,714 @@
Running Job 1 of 1 AVQZ/CBD_sf_cis_avqz.inp
qchem AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/
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,
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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 Mon Feb 8 11:28:22 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem32769//
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-CIS
$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 = HF
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
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-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 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-12 yielded 9126 shell pairs
There are 126486 function pairs ( 204852 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
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
-----------------------------------------------------------------------
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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1299375991 7.07e-03
2 -153.6296355923 4.97e-04
3 -153.6736336845 1.34e-04
4 -153.6775396488 4.16e-05
5 -153.6778039657 1.16e-05
6 -153.6778461173 5.23e-06
7 -153.6778580863 1.96e-06
8 -153.6778600556 4.07e-07
9 -153.6778601306 9.16e-08
10 -153.6778601346 2.23e-08
11 -153.6778601334 5.48e-09
12 -153.6778601351 1.19e-09
13 -153.6778601344 2.60e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1487.97s wall 1488.00s
<S^2> = 2.019348030
SCF energy in the final basis set = -153.6778601344
Total energy in the final basis set = -153.6778601344
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.007183 0.000997
2 0 20 0.004542 0.000591
3 0 20 0.004286 0.001093
4 0 20 0.001707 0.000366
5 0 20 0.001801 0.000762
6 4 16 0.000502 0.000204
7 6 14 0.000160 0.000050
8 15 5 0.000045 0.000022
9 17 3 0.000016 0.000007
10 19 1 0.000008 0.000002
11 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.2673
Total energy for state 1: -153.72443385 au
<S**2> : 0.0855
S( 1) --> V( 16) amplitude = 0.2185 alpha
S( 2) --> V( 3) amplitude = 0.8476 alpha
S( 2) --> V( 10) amplitude = -0.3706 alpha
Excited state 2: excitation energy (eV) = 0.2039
Total energy for state 2: -153.67036516 au
<S**2> : 2.0541
S( 1) --> V( 3) amplitude = -0.6160 alpha
S( 1) --> V( 10) amplitude = 0.2843 alpha
S( 2) --> V( 4) amplitude = 0.4121 alpha
S( 2) --> V( 16) amplitude = -0.5446 alpha
S( 2) --> V( 35) amplitude = -0.1662 alpha
Excited state 3: excitation energy (eV) = 2.4342
Total energy for state 3: -153.58840503 au
<S**2> : 0.0579
S( 1) --> V( 3) amplitude = -0.6447 alpha
S( 1) --> V( 10) amplitude = 0.2689 alpha
S( 2) --> V( 4) amplitude = -0.4787 alpha
S( 2) --> V( 16) amplitude = 0.4976 alpha
Excited state 4: excitation energy (eV) = 3.8405
Total energy for state 4: -153.53672485 au
<S**2> : 1.0238
S( 2) --> S( 1) amplitude = 0.8759 alpha
S( 2) --> V( 9) amplitude = -0.2034 alpha
S( 2) --> V( 15) amplitude = 0.4029 alpha
Excited state 5: excitation energy (eV) = 4.0750
Total energy for state 5: -153.52810770 au
<S**2> : 0.1001
S( 1) --> V( 4) amplitude = -0.5628 alpha
S( 1) --> V( 16) amplitude = 0.6950 alpha
S( 1) --> V( 35) amplitude = 0.1921 alpha
S( 2) --> V( 3) amplitude = -0.3403 alpha
Excited state 6: excitation energy (eV) = 4.2365
Total energy for state 6: -153.52217151 au
<S**2> : 1.0263
S( 2) --> S( 2) amplitude = 0.7869 alpha
S( 2) --> V( 7) amplitude = 0.4515 alpha
S( 2) --> V( 12) amplitude = -0.1738 alpha
S( 2) --> V( 20) amplitude = -0.2557 alpha
Excited state 7: excitation energy (eV) = 4.3176
Total energy for state 7: -153.51918998 au
<S**2> : 1.0254
S( 2) --> V( 1) amplitude = 0.8458 alpha
S( 2) --> V( 8) amplitude = 0.4513 alpha
S( 2) --> V( 13) amplitude = -0.1642 alpha
Excited state 8: excitation energy (eV) = 4.6208
Total energy for state 8: -153.50805042 au
<S**2> : 1.0221
S( 2) --> V( 5) amplitude = 0.9694 alpha
Excited state 9: excitation energy (eV) = 4.8286
Total energy for state 9: -153.50041195 au
<S**2> : 1.0266
D( 11) --> V( 3) amplitude = 0.5495
D( 11) --> V( 10) amplitude = -0.2596
S( 2) --> V( 11) amplitude = 0.2953 alpha
S( 2) --> V( 26) amplitude = 0.5410 alpha
S( 2) --> V( 43) amplitude = 0.2308 alpha
S( 2) --> V( 47) amplitude = 0.2906 alpha
S( 2) --> V( 48) amplitude = 0.1803 alpha
Excited state 10: excitation energy (eV) = 4.9974
Total energy for state 10: -153.49421033 au
<S**2> : 1.0497
D( 13) --> V( 3) amplitude = 0.7973
D( 13) --> V( 10) amplitude = -0.3448
S( 2) --> S( 2) amplitude = -0.2980 alpha
S( 2) --> V( 20) amplitude = -0.2100 alpha
S( 2) --> V( 42) amplitude = 0.1559 alpha
Excited state 11: excitation energy (eV) = 5.0345
Total energy for state 11: -153.49284680 au
<S**2> : 1.0237
S( 2) --> S( 1) amplitude = 0.2517 alpha
S( 2) --> V( 9) amplitude = 0.8693 alpha
S( 2) --> V( 21) amplitude = 0.3247 alpha
S( 2) --> V( 28) amplitude = -0.2172 alpha
Excited state 12: excitation energy (eV) = 5.0594
Total energy for state 12: -153.49193208 au
<S**2> : 1.0249
S( 2) --> V( 2) amplitude = 0.8689 alpha
S( 2) --> V( 14) amplitude = -0.4320 alpha
S( 2) --> V( 25) amplitude = 0.1662 alpha
Excited state 13: excitation energy (eV) = 5.3537
Total energy for state 13: -153.48111557 au
<S**2> : 1.0231
S( 2) --> V( 6) amplitude = 0.9656 alpha
S( 2) --> V( 24) amplitude = 0.2376 alpha
Excited state 14: excitation energy (eV) = 5.6503
Total energy for state 14: -153.47021643 au
<S**2> : 1.0291
D( 13) --> V( 3) amplitude = -0.3375
S( 2) --> S( 2) amplitude = -0.4640 alpha
S( 2) --> V( 7) amplitude = 0.5627 alpha
S( 2) --> V( 20) amplitude = -0.4735 alpha
S( 2) --> V( 42) amplitude = 0.2424 alpha
Excited state 15: excitation energy (eV) = 5.8074
Total energy for state 15: -153.46444039 au
<S**2> : 0.9989
S( 2) --> V( 3) amplitude = 0.3870 alpha
S( 2) --> V( 10) amplitude = 0.8871 alpha
Excited state 16: excitation energy (eV) = 5.8681
Total energy for state 16: -153.46221054 au
<S**2> : 1.0136
S( 2) --> V( 4) amplitude = 0.7703 alpha
S( 2) --> V( 16) amplitude = 0.5807 alpha
S( 2) --> V( 35) amplitude = 0.2043 alpha
Excited state 17: excitation energy (eV) = 6.0001
Total energy for state 17: -153.45736157 au
<S**2> : 1.0242
S( 2) --> V( 1) amplitude = -0.5004 alpha
S( 2) --> V( 8) amplitude = 0.7909 alpha
S( 2) --> V( 19) amplitude = -0.1820 alpha
S( 2) --> V( 23) amplitude = -0.2616 alpha
Excited state 18: excitation energy (eV) = 6.2937
Total energy for state 18: -153.44657200 au
<S**2> : 1.0249
S( 2) --> S( 1) amplitude = -0.4066 alpha
S( 2) --> V( 15) amplitude = 0.8586 alpha
S( 2) --> V( 37) amplitude = 0.1980 alpha
Excited state 19: excitation energy (eV) = 6.4206
Total energy for state 19: -153.44190702 au
<S**2> : 1.0379
D( 12) --> V( 3) amplitude = 0.1945
S( 1) --> S( 1) amplitude = 0.5735 alpha
S( 1) --> V( 15) amplitude = 0.3128 alpha
S( 2) --> V( 2) amplitude = -0.4091 alpha
S( 2) --> V( 14) amplitude = -0.4836 alpha
S( 2) --> V( 25) amplitude = 0.2454 alpha
Excited state 20: excitation energy (eV) = 6.5497
Total energy for state 20: -153.43716247 au
<S**2> : 1.0261
S( 1) --> V( 1) amplitude = -0.1889 alpha
S( 2) --> S( 2) amplitude = 0.2402 alpha
S( 2) --> V( 12) amplitude = 0.8951 alpha
S( 2) --> V( 29) amplitude = 0.2173 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 11576.08s
System time 0.02s
Wall time 11588.75s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -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 --
0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g
0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g
0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356
9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u
0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412
5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au
0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479
5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g
0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670
6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u
0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743
7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u
0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814
8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u
0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890
9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au
0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982
20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102
11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au
1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185
24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u
1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286
11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g
1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394
25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g
1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u
1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813
29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag
1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053
31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g
2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128
18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au
2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236
19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u
2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334
18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u
2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440
21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u
2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526
37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u
2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665
22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g
2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806
39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901
23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u
2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126
38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au
3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g
3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548
44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g
3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698
45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u
3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920
43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u
3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069
29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u
4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343
26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g
4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537
27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865
30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u
4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u
5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815
52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag
6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g
6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705
34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u
6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au
6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042
57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u
7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225
65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496
59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035
66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u
8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u
8.353 8.449 8.493 8.503 8.551 8.594 8.602 8.649
40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g
8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284
70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g
9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595
73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g
9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.243 -11.242 -11.241 -11.241 -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 --
0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085
5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag
0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g
0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u
0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283
8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u
0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355
4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u
0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397
10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u
0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470
4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g
0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534
13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag
0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663
16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u
0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741
7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag
0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799
16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag
0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855
21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag
0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g
0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u
1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176
9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au
1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271
24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u
1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag
1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u
1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885
30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g
1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037
31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u
2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g
2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213
33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g
2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319
17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u
2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442
35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u
2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509
20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g
2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626
18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g
2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754
41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u
2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895
23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au
2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102
41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag
3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531
24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677
25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g
3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884
46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g
3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052
28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag
4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272
45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g
4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508
29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au
4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712
30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g
4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707
51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337
32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u
6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678
61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g
6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828
59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995
36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag
7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186
61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687
61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u
7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268
66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u
8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594
64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag
8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902
69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250
67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u
9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820
73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag
10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
26.430 26.656
79 B1g 80 B3u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.628544 0.538170
2 C -0.628544 0.538170
3 C -0.628544 0.538170
4 C -0.628544 0.538170
5 H 0.628544 -0.038170
6 H 0.628544 -0.038170
7 H 0.628544 -0.038170
8 H 0.628544 -0.038170
--------------------------------------------------------
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 -20.6967 XY 0.0000 YY -22.7377
XZ -0.0000 YZ -0.0000 ZZ -27.9066
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 -133.4632 XXXY 0.0000 XXYY -32.1813
XYYY 0.0000 YYYY -116.3453 XXXZ -0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9789 XYZZ 0.0000 YYZZ -30.4983
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.8771
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonFeb815:06:232021MonFeb815:06:232021\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=-153.67786\\@
Total job time: 13080.20s(wall), 13066.95s(cpu)
Mon Feb 8 15:06:23 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
D4h/spin-flip/SF-CIS/AVTZ/CBD_sf_cis_avtz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-CIS
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = aug-cc-pVTZ
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
$end

11
D4h/spin-flip/SF-CIS/q_chem Executable file
View File

@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=SF-CIS
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_cis_avqz.inp AVQZ/CBD_sf_cis_avqz.log

187
D4h/spin-flip/SF-TDDFT/functional.sh Executable file
View File

@ -0,0 +1,187 @@
#!/bin/bash
mkdir $1
cd $1
mkdir 6-31+G_d AVDZ AVQZ AVTZ
cd 6-31+G_d
echo -e '$comment' > CBD_sf_td_$1_6_31G_d.inp
echo -e "SF-$1" >> CBD_sf_td_$1_6_31G_d.inp
echo -e '$end\n' >> CBD_sf_td_$1_6_31G_d.inp
echo '$molecule' >> CBD_sf_td_$1_6_31G_d.inp
echo '0 3' >> CBD_sf_td_$1_6_31G_d.inp
echo 'C 0.000000 1.017702 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
echo "C 1.017702 -0.000000 0.000000" >> CBD_sf_td_$1_6_31G_d.inp
echo 'C -1.017702 0.000000 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
echo 'C -0.000000 -1.017702 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
echo 'H 0.000000 2.092429 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
echo 'H 2.092429 -0.000000 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
echo 'H -0.000000 -2.092429 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
echo 'H -2.092429 0.000000 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
echo -e '$end' >> CBD_sf_td_$1_6_31G_d.inp
echo '$rem' >> CBD_sf_td_$1_6_31G_d.inp
echo 'JOBTYPE = sp' >> CBD_sf_td_$1_6_31G_d.inp
echo "METHOD = $1" >> CBD_sf_td_$1_6_31G_d.inp
echo 'BASIS = 6-31+G*' >> CBD_sf_td_$1_6_31G_d.inp
echo 'PURECART = 1111' >> CBD_sf_td_$1_6_31G_d.inp
echo 'SCF_CONVERGENCE = 9' >> CBD_sf_td_$1_6_31G_d.inp
echo 'THRESH = 12' >> CBD_sf_td_$1_6_31G_d.inp
echo 'MAX_SCF_CYCLES = 100' >> CBD_sf_td_$1_6_31G_d.inp
echo 'MAX_CIS_CYCLES = 100' >> CBD_sf_td_$1_6_31G_d.inp
echo 'SPIN_FLIP = TRUE' >> CBD_sf_td_$1_6_31G_d.inp
echo 'UNRESTRICTED = TRUE' >> CBD_sf_td_$1_6_31G_d.inp
echo 'CIS_N_ROOTS = 8' >> CBD_sf_td_$1_6_31G_d.inp
echo 'CIS_SINGLETS = TRUE' >> CBD_sf_td_$1_6_31G_d.inp
echo 'CIS_TRIPLETS = TRUE' >> CBD_sf_td_$1_6_31G_d.inp
echo 'RPA = FALSE' >> CBD_sf_td_$1_6_31G_d.inp
echo '$end' >> CBD_sf_td_$1_6_31G_d.inp
echo -e '#!/bin/bash' > q_chem
echo -e "#SBATCH --job-name=SF-$1" >> q_chem
echo -e '#SBATCH --nodes=1' >> q_chem
echo -e '#SBATCH -n 16' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem
echo -e "qchem CBD_sf_td_$1_6_31G_d.inp CBD_sf_td_$1_6_31G_d.log" >> q_chem
sbatch q_chem
cd ..
cd AVDZ
echo -e '$comment' > CBD_sf_td_$1_avdz.inp
echo -e "SF-$1" >> CBD_sf_td_$1_avdz.inp
echo -e '$end\n' >> CBD_sf_td_$1_avdz.inp
echo '$molecule' >> CBD_sf_td_$1_avdz.inp
echo '0 3' >> CBD_sf_td_$1_avdz.inp
echo 'C 0.000000 1.017702 0.000000' >> CBD_sf_td_$1_avdz.inp
echo "C 1.017702 -0.000000 0.000000" >> CBD_sf_td_$1_avdz.inp
echo 'C -1.017702 0.000000 0.000000' >> CBD_sf_td_$1_avdz.inp
echo 'C -0.000000 -1.017702 0.000000' >> CBD_sf_td_$1_avdz.inp
echo 'H 0.000000 2.092429 0.000000' >> CBD_sf_td_$1_avdz.inp
echo 'H 2.092429 -0.000000 0.000000' >> CBD_sf_td_$1_avdz.inp
echo 'H -0.000000 -2.092429 0.000000' >> CBD_sf_td_$1_avdz.inp
echo 'H -2.092429 0.000000 0.000000' >> CBD_sf_td_$1_avdz.inp
echo -e '$end' >> CBD_sf_td_$1_avdz.inp
echo '$rem' >> CBD_sf_td_$1_avdz.inp
echo 'JOBTYPE = sp' >> CBD_sf_td_$1_avdz.inp
echo "METHOD = $1" >> CBD_sf_td_$1_avdz.inp
echo 'BASIS = aug-cc-pVDZ' >> CBD_sf_td_$1_avdz.inp
echo 'SCF_CONVERGENCE = 9' >> CBD_sf_td_$1_avdz.inp
echo 'THRESH = 12' >> CBD_sf_td_$1_avdz.inp
echo 'MAX_SCF_CYCLES = 100' >> CBD_sf_td_$1_avdz.inp
echo 'MAX_CIS_CYCLES = 100' >> CBD_sf_td_$1_avdz.inp
echo 'SPIN_FLIP = TRUE' >> CBD_sf_td_$1_avdz.inp
echo 'UNRESTRICTED = TRUE' >> CBD_sf_td_$1_avdz.inp
echo 'CIS_N_ROOTS = 8' >> CBD_sf_td_$1_avdz.inp
echo 'CIS_SINGLETS = TRUE' >> CBD_sf_td_$1_avdz.inp
echo 'CIS_TRIPLETS = TRUE' >> CBD_sf_td_$1_avdz.inp
echo 'RPA = FALSE' >> CBD_sf_td_$1_avdz.inp
echo '$end' >> CBD_sf_td_$1_avdz.inp
echo -e '#!/bin/bash' > q_chem
echo -e "#SBATCH --job-name=SF-$1" >> q_chem
echo -e '#SBATCH --nodes=1' >> q_chem
echo -e '#SBATCH -n 16' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem
echo -e "qchem CBD_sf_td_$1_avdz.inp CBD_sf_td_$1_avdz.log" >> q_chem
sbatch q_chem
cd ..
cd AVTZ
echo -e '$comment' > CBD_sf_td_$1_avtz.inp
echo -e "SF-$1" >> CBD_sf_td_$1_avtz.inp
echo -e '$end\n' >> CBD_sf_td_$1_avtz.inp
echo '$molecule' >> CBD_sf_td_$1_avtz.inp
echo '0 3' >> CBD_sf_td_$1_avtz.inp
echo 'C 0.000000 1.017702 0.000000' >> CBD_sf_td_$1_avtz.inp
echo "C 1.017702 -0.000000 0.000000" >> CBD_sf_td_$1_avtz.inp
echo 'C -1.017702 0.000000 0.000000' >> CBD_sf_td_$1_avtz.inp
echo 'C -0.000000 -1.017702 0.000000' >> CBD_sf_td_$1_avtz.inp
echo 'H 0.000000 2.092429 0.000000' >> CBD_sf_td_$1_avtz.inp
echo 'H 2.092429 -0.000000 0.000000' >> CBD_sf_td_$1_avtz.inp
echo 'H -0.000000 -2.092429 0.000000' >> CBD_sf_td_$1_avtz.inp
echo 'H -2.092429 0.000000 0.000000' >> CBD_sf_td_$1_avtz.inp
echo -e '$end' >> CBD_sf_td_$1_avtz.inp
echo '$rem' >> CBD_sf_td_$1_avtz.inp
echo 'JOBTYPE = sp' >> CBD_sf_td_$1_avtz.inp
echo "METHOD = $1" >> CBD_sf_td_$1_avtz.inp
echo 'BASIS = aug-cc-pVTZ' >> CBD_sf_td_$1_avtz.inp
echo 'SCF_CONVERGENCE = 9' >> CBD_sf_td_$1_avtz.inp
echo 'THRESH = 12' >> CBD_sf_td_$1_avtz.inp
echo 'MAX_SCF_CYCLES = 100' >> CBD_sf_td_$1_avtz.inp
echo 'MAX_CIS_CYCLES = 100' >> CBD_sf_td_$1_avtz.inp
echo 'SPIN_FLIP = TRUE' >> CBD_sf_td_$1_avtz.inp
echo 'UNRESTRICTED = TRUE' >> CBD_sf_td_$1_avtz.inp
echo 'CIS_N_ROOTS = 8' >> CBD_sf_td_$1_avtz.inp
echo 'CIS_SINGLETS = TRUE' >> CBD_sf_td_$1_avtz.inp
echo 'CIS_TRIPLETS = TRUE' >> CBD_sf_td_$1_avtz.inp
echo 'RPA = FALSE' >> CBD_sf_td_$1_avtz.inp
echo '$end' >> CBD_sf_td_$1_avtz.inp
echo -e '#!/bin/bash' > q_chem
echo -e "#SBATCH --job-name=SF-$1" >> q_chem
echo -e '#SBATCH --nodes=1' >> q_chem
echo -e '#SBATCH -n 16' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem
echo -e "qchem CBD_sf_td_$1_avtz.inp CBD_sf_td_$1_avtz.log" >> q_chem
sbatch q_chem
cd ..
cd AVQZ
echo -e '$comment' > CBD_sf_td_$1_avqz.inp
echo -e "SF-$1" >> CBD_sf_td_$1_avqz.inp
echo -e '$end\n' >> CBD_sf_td_$1_avqz.inp
echo '$molecule' >> CBD_sf_td_$1_avqz.inp
echo '0 3' >> CBD_sf_td_$1_avqz.inp
echo 'C 0.000000 1.017702 0.000000' >> CBD_sf_td_$1_avqz.inp
echo "C 1.017702 -0.000000 0.000000" >> CBD_sf_td_$1_avqz.inp
echo 'C -1.017702 0.000000 0.000000' >> CBD_sf_td_$1_avqz.inp
echo 'C -0.000000 -1.017702 0.000000' >> CBD_sf_td_$1_avqz.inp
echo 'H 0.000000 2.092429 0.000000' >> CBD_sf_td_$1_avqz.inp
echo 'H 2.092429 -0.000000 0.000000' >> CBD_sf_td_$1_avqz.inp
echo 'H -0.000000 -2.092429 0.000000' >> CBD_sf_td_$1_avqz.inp
echo 'H -2.092429 0.000000 0.000000' >> CBD_sf_td_$1_avqz.inp
echo -e '$end' >> CBD_sf_td_$1_avqz.inp
echo '$rem' >> CBD_sf_td_$1_avqz.inp
echo 'JOBTYPE = sp' >> CBD_sf_td_$1_avqz.inp
echo "METHOD = $1" >> CBD_sf_td_$1_avqz.inp
echo 'BASIS = aug-cc-pVQZ' >> CBD_sf_td_$1_avqz.inp
echo 'SCF_CONVERGENCE = 9' >> CBD_sf_td_$1_avqz.inp
echo 'THRESH = 12' >> CBD_sf_td_$1_avqz.inp
echo 'MAX_SCF_CYCLES = 100' >> CBD_sf_td_$1_avqz.inp
echo 'MAX_CIS_CYCLES = 100' >> CBD_sf_td_$1_avqz.inp
echo 'SPIN_FLIP = TRUE' >> CBD_sf_td_$1_avqz.inp
echo 'UNRESTRICTED = TRUE' >> CBD_sf_td_$1_avqz.inp
echo 'CIS_N_ROOTS = 8' >> CBD_sf_td_$1_avqz.inp
echo 'CIS_SINGLETS = TRUE' >> CBD_sf_td_$1_avqz.inp
echo 'CIS_TRIPLETS = TRUE' >> CBD_sf_td_$1_avqz.inp
echo 'RPA = FALSE' >> CBD_sf_td_$1_avqz.inp
echo '$end' >> CBD_sf_td_$1_avqz.inp
echo -e '#!/bin/bash' > q_chem
echo -e "#SBATCH --job-name=SF-$1" >> q_chem
echo -e '#SBATCH --nodes=1' >> q_chem
echo -e '#SBATCH -n 16' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem
echo -e "qchem CBD_sf_td_$1_avqz.inp CBD_sf_td_$1_avqz.log" >> q_chem
sbatch q_chem
cd ..