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Pierre-Francois Loos 2021-03-22 15:29:53 +01:00
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D4h/spin-flip/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log Normal file
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Running Job 1 of 1 6-31+G_d/CBD_sf_cis_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp_8929.0 /mnt/beegfs/tmpdir/qchem8929/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_cis_6_31G_d.inp_8929.0 /mnt/beegfs/tmpdir/qchem8929/
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 Mar 19 12:02:42 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem8929//
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 0.000000 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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is 6-31+G(d)
There are 28 shells and 80 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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.37E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
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 -155.1157473766 4.26e-02
2 -153.6116685759 2.93e-03
3 -153.6528956902 7.51e-04
4 -153.6562312229 1.18e-04
5 -153.6563409597 5.80e-05
6 -153.6563678973 2.82e-05
7 -153.6563766074 8.92e-06
8 -153.6563776252 1.68e-06
9 -153.6563776618 2.84e-07
10 -153.6563776628 6.39e-08
11 -153.6563776625 9.98e-09
12 -153.6563776627 1.51e-09
13 -153.6563776625 2.65e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.72s wall 1.00s
<S^2> = 2.015622841
SCF energy in the final basis set = -153.6563776625
Total energy in the final basis set = -153.6563776625
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 10 0.016633 0.003490
2 0 10 0.005549 0.001008
3 0 10 0.001506 0.000268
4 0 10 0.000522 0.000110
5 1 9 0.000185 0.000048
6 3 7 0.000135 0.000040
7 5 5 0.000051 0.000014
8 7 3 0.000021 0.000006
9 7 3 0.000014 0.000004
10 8 2 0.000009 0.000002
11 10 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) = -0.1874
Total energy for state 1: -153.66326565 au
<S**2> : 0.1087
D( 10) --> V( 18) amplitude = 0.1812
S( 1) --> S( 1) amplitude = 0.6033 alpha
S( 1) --> V( 11) amplitude = -0.3294 alpha
S( 2) --> S( 2) amplitude = -0.6033 alpha
S( 2) --> V( 12) amplitude = 0.3294 alpha
Excited state 2: excitation energy (eV) = 0.1675
Total energy for state 2: -153.65022279 au
<S**2> : 2.0439
S( 1) --> S( 1) amplitude = 0.6207 alpha
S( 1) --> V( 11) amplitude = -0.3292 alpha
S( 2) --> S( 2) amplitude = 0.6207 alpha
S( 2) --> V( 12) amplitude = -0.3292 alpha
Excited state 3: excitation energy (eV) = 2.5542
Total energy for state 3: -153.56251155 au
<S**2> : 0.0370
S( 1) --> S( 2) amplitude = 0.6560 alpha
S( 1) --> V( 12) amplitude = -0.2609 alpha
S( 2) --> S( 1) amplitude = 0.6560 alpha
S( 2) --> V( 11) amplitude = -0.2609 alpha
Excited state 4: excitation energy (eV) = 2.9140
Total energy for state 4: -153.54929094 au
<S**2> : 0.0365
S( 1) --> S( 2) amplitude = -0.6597 alpha
S( 1) --> V( 12) amplitude = 0.2528 alpha
S( 2) --> S( 1) amplitude = 0.6597 alpha
S( 2) --> V( 11) amplitude = -0.2528 alpha
Excited state 5: excitation energy (eV) = 5.6696
Total energy for state 5: -153.44802440 au
<S**2> : 1.0295
S( 2) --> V( 3) amplitude = 0.9159 alpha
S( 2) --> V( 4) amplitude = -0.2123 alpha
S( 2) --> V( 10) amplitude = 0.2442 alpha
Excited state 6: excitation energy (eV) = 5.6696
Total energy for state 6: -153.44802440 au
<S**2> : 1.0295
S( 1) --> V( 3) amplitude = 0.9159 alpha
S( 1) --> V( 4) amplitude = 0.2123 alpha
S( 1) --> V( 10) amplitude = 0.2442 alpha
Excited state 7: excitation energy (eV) = 5.7237
Total energy for state 7: -153.44603513 au
<S**2> : 1.0332
S( 1) --> V( 1) amplitude = 0.6750 alpha
S( 2) --> V( 2) amplitude = 0.6750 alpha
Excited state 8: excitation energy (eV) = 5.8509
Total energy for state 8: -153.44136233 au
<S**2> : 1.0271
S( 1) --> V( 1) amplitude = 0.6773 alpha
S( 2) --> V( 2) amplitude = -0.6773 alpha
Excited state 9: excitation energy (eV) = 6.0578
Total energy for state 9: -153.43375735 au
<S**2> : 1.0229
S( 1) --> V( 2) amplitude = 0.6677 alpha
S( 1) --> V( 8) amplitude = -0.1567 alpha
S( 2) --> V( 1) amplitude = 0.6677 alpha
S( 2) --> V( 7) amplitude = -0.1567 alpha
Excited state 10: excitation energy (eV) = 6.1856
Total energy for state 10: -153.42906083 au
<S**2> : 1.0197
S( 1) --> V( 2) amplitude = -0.6715 alpha
S( 2) --> V( 1) amplitude = 0.6715 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 4.01s
System time 0.00s
Wall time 12.06s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162
4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 1 B2u 2 B2g 2 Eg
0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248
2 Eg 5 Eu 5 Eu 5 A1g 1 A2g 2 B2u 6 Eu 6 Eu
0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951
3 B2g 6 B1g 7 A1g 3 A2u 3 Eg 3 Eg 9 Eu 9 Eu
0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787
11 Eu 12 Eu 12 Eu 8 B1g 4 A2u 1 B1u 4 Eg 4 Eg
1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477
9 B1g 10 A1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288
1 A1u 4 B2u 14 Eu 14 Eu 10 B1g 15 Eu 15 Eu 4 A2g
3.415
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.692 -0.536 -0.509 -0.509 -0.380
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141
1 Eg 1 Eg 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 2 B2g
0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256
5 Eu 5 Eu 1 B2u 5 A1g 2 Eg 2 Eg 1 A2g 6 Eu
0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462
6 Eu 4 B1g 6 A1g 2 B2u 7 Eu 7 Eu 5 B1g 8 Eu
0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625
9 A1g 11 Eu 11 Eu 12 Eu 12 Eu 8 B1g 4 A2u 1 B1u
1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326
4 Eg 4 Eg 9 B1g 10 A1g 4 B2g 13 Eu 13 Eu 11 A1g
2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
3.018 3.295 3.423
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.242093 0.550633
2 C -0.242093 0.550633
3 C -0.242093 0.550633
4 C -0.242093 0.550633
5 H 0.242093 -0.050633
6 H 0.242093 -0.050633
7 H 0.242093 -0.050633
8 H 0.242093 -0.050633
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.8160 XY -0.0000 YY -21.8160
XZ 0.0000 YZ 0.0000 ZZ -28.0295
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 -109.5969 XXXY -0.0000 XXYY -45.6336
XYYY -0.0000 YYYY -109.5969 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -31.5652 XYZZ 0.0000 YYZZ -31.5652
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\FriMar1912:02:582021FriMar1912:02:582021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@
Total job time: 15.39s(wall), 4.86s(cpu)
Fri Mar 19 12:02:58 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

468
D4h/spin-flip/SF-CIS/AVDZ/CBD_sf_cis_avdz.log Normal file
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@ -0,0 +1,468 @@
Running Job 1 of 1 AVDZ/CBD_sf_cis_avdz.inp
qchem AVDZ/CBD_sf_cis_avdz.inp_9358.0 /mnt/beegfs/tmpdir/qchem9358/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_avdz.inp_9358.0 /mnt/beegfs/tmpdir/qchem9358/
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 Mar 19 12:03:20 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem9358//
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 0.000000 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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
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 -155.1837102405 2.76e-02
2 -153.6253389510 1.86e-03
3 -153.6672710113 4.83e-04
4 -153.6707407395 1.39e-04
5 -153.6709495451 4.22e-05
6 -153.6709880136 1.91e-05
7 -153.6709992279 5.81e-06
8 -153.6710003747 9.87e-07
9 -153.6710004063 1.90e-07
10 -153.6710004044 3.37e-08
11 -153.6710004050 7.09e-09
12 -153.6710004067 1.32e-09
13 -153.6710004048 2.90e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 4.41s wall 5.00s
<S^2> = 2.017345498
SCF energy in the final basis set = -153.6710004048
Total energy in the final basis set = -153.6710004048
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 10 --> 12
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 12 0.012733 0.002633
2 0 12 0.004734 0.000799
3 0 12 0.001705 0.000268
4 0 12 0.001157 0.000398
5 1 11 0.000432 0.000155
6 4 8 0.000256 0.000103
7 4 8 0.000205 0.000089
8 7 5 0.000060 0.000024
9 9 3 0.000020 0.000006
10 10 2 0.000010 0.000002
11 12 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) = -0.1342
Total energy for state 1: -153.67593114 au
<S**2> : 0.1114
D( 10) --> V( 21) amplitude = -0.1652
S( 1) --> V( 3) amplitude = 0.5918 alpha
S( 1) --> V( 15) amplitude = -0.3412 alpha
S( 2) --> V( 4) amplitude = 0.5918 alpha
S( 2) --> V( 16) amplitude = 0.3412 alpha
Excited state 2: excitation energy (eV) = 0.1837
Total energy for state 2: -153.66424970 au
<S**2> : 2.0490
S( 1) --> V( 3) amplitude = -0.6091 alpha
S( 1) --> V( 15) amplitude = 0.3426 alpha
S( 2) --> V( 4) amplitude = 0.6091 alpha
S( 2) --> V( 16) amplitude = 0.3426 alpha
Excited state 3: excitation energy (eV) = 2.4587
Total energy for state 3: -153.58064361 au
<S**2> : 0.0475
S( 1) --> V( 4) amplitude = 0.6428 alpha
S( 1) --> V( 16) amplitude = 0.2831 alpha
S( 2) --> V( 3) amplitude = -0.6428 alpha
S( 2) --> V( 15) amplitude = 0.2831 alpha
Excited state 4: excitation energy (eV) = 2.9182
Total energy for state 4: -153.56375991 au
<S**2> : 0.0373
S( 1) --> V( 4) amplitude = 0.6490 alpha
S( 1) --> V( 16) amplitude = 0.2751 alpha
S( 2) --> V( 3) amplitude = 0.6490 alpha
S( 2) --> V( 15) amplitude = -0.2751 alpha
Excited state 5: excitation energy (eV) = 5.1316
Total energy for state 5: -153.48241634 au
<S**2> : 1.0251
S( 2) --> S( 1) amplitude = 0.9179 alpha
S( 2) --> V( 14) amplitude = 0.3373 alpha
Excited state 6: excitation energy (eV) = 5.1316
Total energy for state 6: -153.48241634 au
<S**2> : 1.0251
S( 1) --> S( 1) amplitude = 0.9179 alpha
S( 1) --> V( 14) amplitude = 0.3373 alpha
Excited state 7: excitation energy (eV) = 5.4532
Total energy for state 7: -153.47059755 au
<S**2> : 1.0312
S( 1) --> S( 2) amplitude = -0.6253 alpha
S( 1) --> V( 7) amplitude = -0.2372 alpha
S( 1) --> V( 12) amplitude = -0.1778 alpha
S( 2) --> V( 1) amplitude = 0.6253 alpha
S( 2) --> V( 8) amplitude = -0.2372 alpha
S( 2) --> V( 13) amplitude = 0.1778 alpha
Excited state 8: excitation energy (eV) = 5.5638
Total energy for state 8: -153.46653429 au
<S**2> : 1.0255
S( 1) --> S( 2) amplitude = 0.6359 alpha
S( 1) --> V( 7) amplitude = 0.2054 alpha
S( 1) --> V( 12) amplitude = 0.1892 alpha
S( 2) --> V( 1) amplitude = 0.6359 alpha
S( 2) --> V( 8) amplitude = -0.2054 alpha
S( 2) --> V( 13) amplitude = 0.1892 alpha
Excited state 9: excitation energy (eV) = 5.7295
Total energy for state 9: -153.46044336 au
<S**2> : 1.0226
S( 1) --> V( 1) amplitude = 0.6332 alpha
S( 1) --> V( 8) amplitude = -0.2698 alpha
S( 2) --> S( 2) amplitude = -0.6332 alpha
S( 2) --> V( 7) amplitude = -0.2698 alpha
Excited state 10: excitation energy (eV) = 5.8331
Total energy for state 10: -153.45663832 au
<S**2> : 1.0196
S( 1) --> V( 1) amplitude = 0.6452 alpha
S( 1) --> V( 8) amplitude = -0.2372 alpha
S( 2) --> S( 2) amplitude = 0.6452 alpha
S( 2) --> V( 7) amplitude = 0.2372 alpha
Excited state 11: excitation energy (eV) = 6.3504
Total energy for state 11: -153.43762579 au
<S**2> : 1.0273
S( 2) --> V( 2) amplitude = 0.6729 alpha
S( 2) --> V( 9) amplitude = 0.5949 alpha
S( 2) --> V( 11) amplitude = 0.3031 alpha
S( 2) --> V( 14) amplitude = -0.1726 alpha
S( 2) --> V( 20) amplitude = 0.1662 alpha
Excited state 12: excitation energy (eV) = 6.3504
Total energy for state 12: -153.43762579 au
<S**2> : 1.0273
S( 1) --> V( 2) amplitude = 0.6729 alpha
S( 1) --> V( 9) amplitude = -0.5949 alpha
S( 1) --> V( 11) amplitude = 0.3031 alpha
S( 1) --> V( 14) amplitude = 0.1726 alpha
S( 1) --> V( 20) amplitude = -0.1662 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 25.84s
System time 0.00s
Wall time 40.34s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
1 B2u 5 A1g 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
6 B1g 3 A2u 9 Eu 9 Eu 3 B2g 2 A2g 3 Eg 3 Eg
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 Eg 4 Eg 10 A1g 3 A2g 12 Eu 12 Eu 7 B1g 4 A2u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u 9 B1g 5 Eg
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 15 Eu
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 Eu 10 B1g 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
5 A2g 7 Eg 7 Eg 12 B1g 18 Eu 18 Eu 8 Eg 8 Eg
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.440
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.690 -0.536 -0.507 -0.507 -0.385
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 Eu 5 Eu 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 Eg 2 Eg 1 A2g 7 Eu 7 Eu 7 A1g 2 B2u 5 B1g
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 Eu 8 Eu 6 B1g 3 A2u 9 Eu 9 Eu 3 B2g 2 A2g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 Eg 3 Eg 8 A1g 1 B1u 9 A1g 3 B2u 10 Eu 10 Eu
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 Eu 11 Eu 10 A1g 3 A2g 4 Eg 4 Eg 12 Eu 12 Eu
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
7 B1g 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 1 A1u 9 B1g
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 Eg 5 Eg 5 A2u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 Eg 15 Eu 15 Eu 10 B1g 11 A1g 12 A1g 11 B1g 5 B2g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 Eu 12 B1g 5 A2g 14 A1g 7 Eg 7 Eg 18 Eu 18 Eu
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
3.681 3.681 4.449
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.206717 0.581046
2 C 0.206717 0.581046
3 C 0.206717 0.581046
4 C 0.206717 0.581046
5 H -0.206717 -0.081046
6 H -0.206717 -0.081046
7 H -0.206717 -0.081046
8 H -0.206717 -0.081046
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.7353 XY -0.0000 YY -21.7353
XZ -0.0000 YZ -0.0000 ZZ -27.9234
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY -0.0000 XYY 0.0000
YYY -0.0000 XXZ -0.0000 XYZ -0.0000
YYZ 0.0000 XZZ 0.0000 YZZ -0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -108.7160 XXXY -0.0000 XXYY -45.7452
XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1912:04:082021FriMar1912:04:082021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.671\\@
Total job time: 47.76s(wall), 30.43s(cpu)
Fri Mar 19 12:04:08 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

917
D4h/spin-flip/SF-CIS/AVQZ/CBD_sf_cis_avqz.log
View File

File diff suppressed because it is too large Load Diff

541
D4h/spin-flip/SF-CIS/AVTZ/CBD_sf_cis_avtz.log Normal file
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@ -0,0 +1,541 @@
Running Job 1 of 1 AVTZ/CBD_sf_cis_avtz.inp
qchem AVTZ/CBD_sf_cis_avtz.inp_9543.0 /mnt/beegfs/tmpdir/qchem9543/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_avtz.inp_9543.0 /mnt/beegfs/tmpdir/qchem9543/
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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 19 12:03:52 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem9543//
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 0.000000 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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total 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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
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 -155.1839420079 1.29e-02
2 -153.6595138658 8.93e-04
3 -153.7023335400 2.39e-04
4 -153.7060405837 7.83e-05
5 -153.7063173238 2.06e-05
6 -153.7063580389 9.30e-06
7 -153.7063697457 3.28e-06
8 -153.7063713410 6.24e-07
9 -153.7063714516 1.23e-07
10 -153.7063714154 2.30e-08
11 -153.7063714439 5.66e-09
12 -153.7063714496 1.74e-09
13 -153.7063714240 1.73e-09
14 -153.7063714433 1.45e-09
15 -153.7063714734 8.93e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 76.89s wall 77.00s
<S^2> = 2.018787153
SCF energy in the final basis set = -153.7063714734
Total energy in the final basis set = -153.7063714734
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 10 --> 12
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 12 0.008310 0.001728
2 0 12 0.003517 0.000643
3 0 12 0.001219 0.000153
4 0 12 0.000987 0.000340
5 1 11 0.000387 0.000141
6 4 8 0.000197 0.000076
7 4 8 0.000168 0.000073
8 7 5 0.000088 0.000039
9 9 3 0.000031 0.000012
10 10 2 0.000010 0.000003
11 12 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.1037
Total energy for state 1: -153.71018192 au
<S**2> : 0.1138
S( 1) --> V( 3) amplitude = 0.5521 alpha
S( 1) --> V( 15) amplitude = 0.3873 alpha
S( 2) --> V( 4) amplitude = 0.5521 alpha
S( 2) --> V( 16) amplitude = -0.3873 alpha
Excited state 2: excitation energy (eV) = 0.2018
Total energy for state 2: -153.69895678 au
<S**2> : 2.0530
S( 1) --> V( 3) amplitude = 0.5685 alpha
S( 1) --> V( 15) amplitude = 0.3924 alpha
S( 2) --> V( 4) amplitude = -0.5685 alpha
S( 2) --> V( 16) amplitude = 0.3924 alpha
Excited state 3: excitation energy (eV) = 2.4721
Total energy for state 3: -153.61552425 au
<S**2> : 0.0500
S( 1) --> V( 4) amplitude = 0.6053 alpha
S( 1) --> V( 16) amplitude = -0.3495 alpha
S( 2) --> V( 3) amplitude = -0.6053 alpha
S( 2) --> V( 15) amplitude = -0.3495 alpha
Excited state 4: excitation energy (eV) = 2.9492
Total energy for state 4: -153.59799191 au
<S**2> : 0.0391
S( 1) --> V( 4) amplitude = 0.6132 alpha
S( 1) --> V( 16) amplitude = -0.3414 alpha
S( 2) --> V( 3) amplitude = 0.6132 alpha
S( 2) --> V( 15) amplitude = 0.3414 alpha
Excited state 5: excitation energy (eV) = 5.1227
Total energy for state 5: -153.51811396 au
<S**2> : 1.0263
S( 2) --> S( 1) amplitude = 0.8886 alpha
S( 2) --> V( 14) amplitude = 0.3990 alpha
Excited state 6: excitation energy (eV) = 5.1227
Total energy for state 6: -153.51811396 au
<S**2> : 1.0263
S( 1) --> S( 1) amplitude = 0.8886 alpha
S( 1) --> V( 14) amplitude = 0.3990 alpha
Excited state 7: excitation energy (eV) = 5.4527
Total energy for state 7: -153.50598670 au
<S**2> : 1.0322
S( 1) --> S( 2) amplitude = -0.5996 alpha
S( 1) --> V( 7) amplitude = -0.2887 alpha
S( 1) --> V( 12) amplitude = 0.1610 alpha
S( 2) --> V( 1) amplitude = 0.5996 alpha
S( 2) --> V( 8) amplitude = 0.2887 alpha
S( 2) --> V( 13) amplitude = 0.1610 alpha
Excited state 8: excitation energy (eV) = 5.5604
Total energy for state 8: -153.50203064 au
<S**2> : 1.0266
S( 1) --> S( 2) amplitude = 0.6128 alpha
S( 1) --> V( 7) amplitude = 0.2594 alpha
S( 1) --> V( 12) amplitude = -0.1756 alpha
S( 2) --> V( 1) amplitude = 0.6128 alpha
S( 2) --> V( 8) amplitude = 0.2594 alpha
S( 2) --> V( 13) amplitude = 0.1756 alpha
Excited state 9: excitation energy (eV) = 5.7153
Total energy for state 9: -153.49633709 au
<S**2> : 1.0239
S( 1) --> V( 1) amplitude = 0.6138 alpha
S( 1) --> V( 8) amplitude = 0.3038 alpha
S( 2) --> S( 2) amplitude = -0.6138 alpha
S( 2) --> V( 7) amplitude = -0.3038 alpha
Excited state 10: excitation energy (eV) = 5.8149
Total energy for state 10: -153.49267831 au
<S**2> : 1.0210
S( 1) --> V( 1) amplitude = 0.6282 alpha
S( 1) --> V( 8) amplitude = 0.2733 alpha
S( 2) --> S( 2) amplitude = 0.6282 alpha
S( 2) --> V( 7) amplitude = 0.2733 alpha
Excited state 11: excitation energy (eV) = 6.2741
Total energy for state 11: -153.47580198 au
<S**2> : 1.0285
S( 2) --> V( 2) amplitude = 0.5419 alpha
S( 2) --> V( 9) amplitude = 0.6846 alpha
S( 2) --> V( 10) amplitude = -0.2954 alpha
S( 2) --> V( 20) amplitude = -0.2368 alpha
S( 2) --> V( 32) amplitude = -0.1705 alpha
Excited state 12: excitation energy (eV) = 6.2741
Total energy for state 12: -153.47580198 au
<S**2> : 1.0285
S( 1) --> V( 2) amplitude = 0.5419 alpha
S( 1) --> V( 9) amplitude = -0.6846 alpha
S( 1) --> V( 10) amplitude = -0.2954 alpha
S( 1) --> V( 20) amplitude = 0.2368 alpha
S( 1) --> V( 32) amplitude = 0.1705 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 540.27s
System time 0.00s
Wall time 562.75s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu
0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
2 Eg 2 Eg 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
3 A2u 3 B2g 6 B1g 3 Eg 3 Eg 9 Eu 9 Eu 8 A1g
0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
1 B1u 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u 10 Eu 10 Eu
0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 4 B2u 7 B1g
0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
4 A2u 13 Eu 13 Eu 3 A2g 1 A1u 5 A2u 8 B1g 5 Eg
0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
6 A2u 2 B1u 7 Eg 7 Eg 13 A1g 17 Eu 17 Eu 5 A2g
0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.053
11 B1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u 18 Eu 18 Eu
1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
12 B1g 19 Eu 19 Eu 3 B1u 7 B2g 15 A1g 6 B2u 20 Eu
1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 10 Eg 10 Eg 21 Eu
1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
21 Eu 14 B1g 6 A2g 8 A2u 15 B1g 16 A1g 17 A1g 22 Eu
1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
22 Eu 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g 9 A2u 11 Eg
1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 13 Eg
1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
13 Eg 17 B1g 26 Eu 26 Eu 27 Eu 27 Eu 9 B2u 19 A1g
2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu 10 B2u 9 A2g
2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
4 A1u 29 Eu 29 Eu 19 B1g 10 A2g 20 A1g 11 A2u 30 Eu
2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg 15 Eg 11 B2g
3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 17 Eg 17 Eg
3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
24 A1g 22 B1g 25 A1g 12 B2u 5 A1u 19 Eg 19 Eg 35 Eu
3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 15 B2u
5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g 27 B1g 14 A2g
5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.718 14.913 15.774 17.200 17.200
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.690 -0.536 -0.507 -0.507 -0.385
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g
0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
5 Eu 5 Eu 5 A1g 4 B1g 1 B2u 6 Eu 6 Eu 6 A1g
0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
2 Eg 2 Eg 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu
0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
5 B1g 3 A2u 2 B2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg
0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
3 Eg 8 A1g 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 10 Eu
0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
10 Eu 3 B2u 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu
0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
7 B1g 4 B2u 13 Eu 13 Eu 4 A2u 3 A2g 1 A1u 8 B1g
0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
5 A2u 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
5 B2g 10 B1g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u
0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
16 Eu 16 Eu 6 A2u 7 Eg 7 Eg 2 B1u 13 A1g 17 Eu
0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
17 Eu 5 A2g 11 B1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u
1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
12 B1g 18 Eu 18 Eu 19 Eu 19 Eu 3 B1u 7 B2g 15 A1g
1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 10 Eg
1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
10 Eg 21 Eu 21 Eu 14 B1g 6 A2g 8 A2u 15 B1g 16 A1g
1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
17 A1g 22 Eu 22 Eu 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g
1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
16 B1g 26 Eu 26 Eu 17 B1g 13 Eg 13 Eg 27 Eu 27 Eu
2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
9 B2u 19 A1g 18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 19 B1g 10 A2g 20 A1g
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 22 A1g 12 A2u 15 Eg
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
15 Eg 11 B2g 13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 5 A1u 12 B2u 19 Eg
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
19 Eg 35 Eu 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
6 A1u 13 B2u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.923 7.160 7.721 14.921 15.783 17.208 17.208
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.566987 0.558906
2 C -0.566987 0.558906
3 C -0.566987 0.558906
4 C -0.566987 0.558906
5 H 0.566987 -0.058906
6 H 0.566987 -0.058906
7 H 0.566987 -0.058906
8 H 0.566987 -0.058906
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.7042 XY -0.0000 YY -21.7042
XZ 0.0000 YZ 0.0000 ZZ -27.7380
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -0.0000 XYZ -0.0000
YYZ -0.0000 XZZ 0.0000 YZZ 0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -108.4122 XXXY 0.0000 XXYY -45.3815
XYYY 0.0000 YYYY -108.4122 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.9184 XYZZ -0.0000 YYZZ -30.9184
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1912:14:362021FriMar1912:14:362021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@
Total job time: 643.14s(wall), 618.03s(cpu)
Fri Mar 19 12:14:36 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

3
D4h/spin-flip/SF-CIS/q_chem
View File

@ -1,8 +1,9 @@
#!/bin/bash
#SBATCH --job-name=SF-CIS
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
#g09 cbutadiene_opt.com

31
D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/CBD_sf_td_B3LYP_6_31G_d.inp Normal file
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@ -0,0 +1,31 @@
$comment
SF-B3LYP
$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 = B3LYP
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

402
D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/CBD_sf_td_B3LYP_6_31G_d.log Normal file
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@ -0,0 +1,402 @@
Running Job 1 of 1 CBD_sf_td_B3LYP_6_31G_d.inp
qchem CBD_sf_td_B3LYP_6_31G_d.inp_12337.0 /mnt/beegfs/tmpdir/qchem12337/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_6_31G_d.inp_12337.0 /mnt/beegfs/tmpdir/qchem12337/
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 Mar 19 15:04:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem12337//
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-B3LYP
$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 = B3LYP
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is 6-31+G(d)
There are 28 shells and 80 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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.37E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.5068904219 4.00e-02
2 -154.6173398576 3.82e-03
3 -154.6030538404 4.39e-03
4 -154.6734307892 1.89e-04
5 -154.6735440649 4.24e-05
6 -154.6735523621 7.53e-06
7 -154.6735528731 1.13e-06
8 -154.6735528839 1.38e-07
9 -154.6735528839 1.69e-08
10 -154.6735528838 1.57e-09
11 -154.6735528838 1.34e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 3.79s wall 4.00s
<S^2> = 2.004678197
SCF energy in the final basis set = -154.6735528838
Total energy in the final basis set = -154.6735528838
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.003738 0.000771
2 0 10 0.000301 0.000042
3 2 8 0.000043 0.000013
4 6 4 0.000007 0.000002
5 10 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.0028
Total energy for state 1: -154.63669988 au
<S**2> : 2.0056
S( 1) --> S( 1) amplitude = 0.7051 alpha
S( 2) --> S( 2) amplitude = 0.7051 alpha
Excited state 2: excitation energy (eV) = 1.0185
Total energy for state 2: -154.63612319 au
<S**2> : 0.0139
S( 1) --> S( 1) amplitude = 0.7039 alpha
S( 2) --> S( 2) amplitude = -0.7039 alpha
Excited state 3: excitation energy (eV) = 1.5059
Total energy for state 3: -154.61821332 au
<S**2> : 0.0110
S( 1) --> S( 2) amplitude = 0.7064 alpha
S( 2) --> S( 1) amplitude = 0.7064 alpha
Excited state 4: excitation energy (eV) = 1.5604
Total energy for state 4: -154.61620926 au
<S**2> : 0.0110
S( 1) --> S( 2) amplitude = -0.7064 alpha
S( 2) --> S( 1) amplitude = 0.7064 alpha
Excited state 5: excitation energy (eV) = 4.7596
Total energy for state 5: -154.49864094 au
<S**2> : 1.0054
S( 1) --> V( 1) amplitude = 0.9957 alpha
Excited state 6: excitation energy (eV) = 4.7596
Total energy for state 6: -154.49864094 au
<S**2> : 1.0054
S( 2) --> V( 1) amplitude = 0.9957 alpha
Excited state 7: excitation energy (eV) = 4.9102
Total energy for state 7: -154.49310768 au
<S**2> : 1.0060
S( 1) --> V( 2) amplitude = -0.7051 alpha
S( 2) --> V( 3) amplitude = 0.7051 alpha
Excited state 8: excitation energy (eV) = 4.9280
Total energy for state 8: -154.49245059 au
<S**2> : 1.0054
S( 1) --> V( 2) amplitude = 0.7053 alpha
S( 2) --> V( 3) amplitude = 0.7053 alpha
Excited state 9: excitation energy (eV) = 4.9853
Total energy for state 9: -154.49034651 au
<S**2> : 1.0049
S( 1) --> V( 3) amplitude = 0.7052 alpha
S( 2) --> V( 2) amplitude = -0.7052 alpha
Excited state 10: excitation energy (eV) = 5.0021
Total energy for state 10: -154.48972922 au
<S**2> : 1.0047
S( 1) --> V( 3) amplitude = 0.7054 alpha
S( 2) --> V( 2) amplitude = 0.7054 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.78s
System time 0.00s
Wall time 4.24s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.204 -10.204 -10.204 -10.204 -0.894 -0.655 -0.655 -0.529
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.526 -0.402 -0.396 -0.371 -0.371 -0.189 -0.189
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.020 0.026 0.026 0.040 0.048 0.061 0.077 0.081
4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 2 B2g 5 A1g
0.100 0.100 0.108 0.108 0.154 0.170 0.175 0.175
2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu
0.204 0.209 0.221 0.221 0.268 0.299 0.299 0.330
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.589 0.592 0.673 0.682 0.687 0.687 0.706 0.706
6 B1g 3 B2g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
0.734 0.811 0.827 0.886 0.886 0.899 1.013 1.039
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.039 1.205 1.229 1.229 1.284 1.308 1.511 1.511
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.602 1.639 1.845 1.964 1.970 1.970 2.160 2.160
10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.289 2.396 2.402 2.402 2.640 2.640 2.660 2.918
1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
3.040
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.197 -10.197 -10.197 -10.196 -0.871 -0.631 -0.631 -0.521
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.512 -0.390 -0.363 -0.363 -0.326
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.075 -0.075 0.021 0.026 0.026 0.048 0.066 0.076
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.086 0.088 0.108 0.108 0.110 0.110 0.169 0.179
5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu
0.179 0.184 0.209 0.211 0.237 0.237 0.278 0.302
6 Eu 2 B2u 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu
0.302 0.339 0.597 0.613 0.686 0.706 0.714 0.714
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.724 0.724 0.771 0.823 0.832 0.894 0.894 0.906
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
1.020 1.052 1.052 1.212 1.240 1.240 1.320 1.348
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.549 1.549 1.607 1.659 1.852 1.997 1.997 2.010
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
2.199 2.199 2.331 2.414 2.414 2.435 2.661 2.661
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
2.699 2.926 3.048
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.185248 0.528846
2 C -0.185248 0.528846
3 C -0.185248 0.528846
4 C -0.185248 0.528846
5 H 0.185248 -0.028846
6 H 0.185248 -0.028846
7 H 0.185248 -0.028846
8 H 0.185248 -0.028846
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.9948 XY 0.0000 YY -21.9948
XZ 0.0000 YZ 0.0000 ZZ -27.4561
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 -114.3935 XXXY -0.0000 XXYY -46.1780
XYYY 0.0000 YYYY -114.3935 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -31.8000 XYZZ 0.0000 YYZZ -31.8000
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5077
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\FriMar1915:04:402021FriMar1915:04:402021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 10.42s(wall), 5.68s(cpu)
Fri Mar 19 15:04:40 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/q_chem Normal file
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#!/bin/bash
#SBATCH --job-name=SF-B3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_B3LYP_6_31G_d.inp CBD_sf_td_B3LYP_6_31G_d.log

49
D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/slurm-1157355.out Normal file
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@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d
input file: CBD_sf_td_B3LYP_6_31G_d.inp
output file: CBD_sf_td_B3LYP_6_31G_d.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem12337
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem12337
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem12337
workdir0: /mnt/beegfs/tmpdir/qchem12337
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem12337/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem12337.0 -- /mnt/beegfs/tmpdir/qchem12337.-1
rm -rf /mnt/beegfs/tmpdir/qchem12337

30
D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/CBD_sf_td_B3LYP_avdz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-B3LYP
$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 = B3LYP
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

420
D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/CBD_sf_td_B3LYP_avdz.log Normal file
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@ -0,0 +1,420 @@
Running Job 1 of 1 CBD_sf_td_B3LYP_avdz.inp
qchem CBD_sf_td_B3LYP_avdz.inp_11695.0 /mnt/beegfs/tmpdir/qchem11695/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avdz.inp_11695.0 /mnt/beegfs/tmpdir/qchem11695/
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 Mar 19 14:54:24 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem11695//
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-B3LYP
$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 = B3LYP
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.5276433422 2.59e-02
2 -154.6092379135 2.82e-03
3 -154.5783931830 3.41e-03
4 -154.6863497567 1.41e-04
5 -154.6865137652 3.05e-05
6 -154.6865242688 5.28e-06
7 -154.6865248906 1.12e-06
8 -154.6865249153 1.28e-07
9 -154.6865249143 1.91e-08
10 -154.6865249177 1.52e-09
11 -154.6865249181 1.24e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 9.09s wall 9.00s
<S^2> = 2.004782226
SCF energy in the final basis set = -154.6865249181
Total energy in the final basis set = -154.6865249181
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.002724 0.000581
2 0 10 0.000198 0.000025
3 3 7 0.000024 0.000005
4 9 1 0.000005 0.000001
5 10 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.9796
Total energy for state 1: -154.65052513 au
<S**2> : 2.0059
S( 1) --> S( 1) amplitude = -0.7052 alpha
S( 2) --> S( 2) amplitude = 0.7052 alpha
Excited state 2: excitation energy (eV) = 0.9983
Total energy for state 2: -154.64983891 au
<S**2> : 0.0138
S( 1) --> S( 1) amplitude = 0.7041 alpha
S( 2) --> S( 2) amplitude = 0.7041 alpha
Excited state 3: excitation energy (eV) = 1.4751
Total energy for state 3: -154.63231779 au
<S**2> : 0.0110
S( 1) --> S( 2) amplitude = 0.7063 alpha
S( 2) --> S( 1) amplitude = -0.7063 alpha
Excited state 4: excitation energy (eV) = 1.5340
Total energy for state 4: -154.63015136 au
<S**2> : 0.0107
S( 1) --> S( 2) amplitude = 0.7064 alpha
S( 2) --> S( 1) amplitude = 0.7064 alpha
Excited state 5: excitation energy (eV) = 4.3354
Total energy for state 5: -154.52720324 au
<S**2> : 1.0052
S( 1) --> V( 1) amplitude = 0.9957 alpha
Excited state 6: excitation energy (eV) = 4.3354
Total energy for state 6: -154.52720324 au
<S**2> : 1.0052
S( 2) --> V( 1) amplitude = 0.9957 alpha
Excited state 7: excitation energy (eV) = 4.6778
Total energy for state 7: -154.51461713 au
<S**2> : 1.0057
S( 1) --> V( 2) amplitude = 0.7016 alpha
S( 2) --> V( 3) amplitude = 0.7016 alpha
Excited state 8: excitation energy (eV) = 4.6921
Total energy for state 8: -154.51409367 au
<S**2> : 1.0053
S( 1) --> V( 2) amplitude = 0.7021 alpha
S( 2) --> V( 3) amplitude = -0.7021 alpha
Excited state 9: excitation energy (eV) = 4.7369
Total energy for state 9: -154.51244872 au
<S**2> : 1.0050
S( 1) --> V( 3) amplitude = 0.7024 alpha
S( 2) --> V( 2) amplitude = 0.7024 alpha
Excited state 10: excitation energy (eV) = 4.7500
Total energy for state 10: -154.51196474 au
<S**2> : 1.0048
S( 1) --> V( 3) amplitude = -0.7029 alpha
S( 2) --> V( 2) amplitude = 0.7029 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 10.64s
System time 0.00s
Wall time 12.61s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.207 -10.207 -10.207 -10.206 -0.895 -0.656 -0.656 -0.528
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.525 -0.403 -0.397 -0.370 -0.370 -0.191 -0.191
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.002 0.010 0.010 0.030 0.035 0.052 0.068 0.070
4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g
0.082 0.082 0.090 0.090 0.103 0.113 0.113 0.114
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.138 0.157 0.187 0.187 0.202 0.207 0.207 0.251
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.276 0.278 0.289 0.301 0.301 0.314 0.346 0.346
3 A2u 6 B1g 2 A2g 9 Eu 9 Eu 3 B2g 3 Eg 3 Eg
0.348 0.351 0.400 0.419 0.419 0.422 0.472 0.472
1 B1u 8 A1g 3 B2u 10 Eu 10 Eu 9 A1g 11 Eu 11 Eu
0.478 0.481 0.481 0.499 0.502 0.528 0.528 0.554
3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
0.599 0.602 0.614 0.614 0.614 0.698 0.698 0.706
4 B2g 8 B1g 5 A2u 13 Eu 13 Eu 5 Eg 5 Eg 1 A1u
0.712 0.722 0.838 0.838 0.844 0.847 0.847 0.857
9 B1g 4 B2u 14 Eu 14 Eu 10 B1g 6 Eg 6 Eg 4 A2g
0.915 0.915 0.977 1.084 1.119 1.135 1.174 1.194
15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.240 1.280 1.280 1.329 1.387 1.392 1.392 1.475
6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g
1.486 1.491 1.491 1.508 1.598 1.598 1.606 1.606
12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
1.663 1.759 1.779 1.779 1.872 1.934 1.970 2.002
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.002 2.019 2.039 2.039 2.079 2.325 2.411 2.426
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.426 2.433 2.526 2.526 2.707 3.156 3.330 3.330
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.091
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.200 -10.199 -10.199 -10.199 -0.873 -0.631 -0.631 -0.520
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.510 -0.392 -0.362 -0.362 -0.329
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.079 -0.079 -0.002 0.010 0.010 0.030 0.057 0.070
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.070 0.083 0.084 0.084 0.099 0.099 0.105 0.114
5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu
0.114 0.116 0.156 0.162 0.192 0.192 0.203 0.216
6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.216 0.259 0.280 0.281 0.294 0.304 0.304 0.314
8 Eu 5 B1g 3 A2u 6 B1g 2 A2g 9 Eu 9 Eu 3 B2g
0.351 0.351 0.358 0.366 0.413 0.425 0.426 0.426
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
0.476 0.476 0.482 0.497 0.497 0.500 0.520 0.537
11 Eu 11 Eu 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu
0.537 0.564 0.600 0.606 0.618 0.618 0.642 0.713
12 Eu 4 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 1 A1u
0.715 0.715 0.718 0.743 0.841 0.841 0.860 0.860
5 Eg 5 Eg 9 B1g 4 B2u 14 Eu 14 Eu 4 A2g 10 B1g
0.871 0.871 0.920 0.920 0.986 1.089 1.121 1.148
6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
1.197 1.224 1.257 1.284 1.284 1.339 1.389 1.406
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
1.406 1.488 1.493 1.513 1.513 1.519 1.622 1.622
17 Eu 12 B1g 14 A1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu
1.631 1.631 1.679 1.769 1.783 1.783 1.873 1.963
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.007 2.007 2.007 2.038 2.058 2.058 2.083 2.329
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.431 2.431 2.435 2.436 2.539 2.539 2.712 3.170
21 Eu 21 Eu 7 B2u 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
3.345 3.345 4.105
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.481234 0.558404
2 C 0.481234 0.558404
3 C 0.481234 0.558404
4 C 0.481234 0.558404
5 H -0.481234 -0.058404
6 H -0.481234 -0.058404
7 H -0.481234 -0.058404
8 H -0.481234 -0.058404
--------------------------------------------------------
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 -22.1270 XY 0.0000 YY -22.1270
XZ -0.0000 YZ -0.0000 ZZ -27.1481
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 -113.7472 XXXY 0.0000 XXYY -46.7982
XYYY 0.0000 YYYY -113.7472 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.9970 XYZZ 0.0000 YYZZ -30.9970
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.1422
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1914:54:472021FriMar1914:54:472021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 22.73s(wall), 19.91s(cpu)
Fri Mar 19 14:54:47 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/q_chem Normal file
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@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-B3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_B3LYP_avdz.inp CBD_sf_td_B3LYP_avdz.log

49
D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/slurm-1157349.out Normal file
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@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ
input file: CBD_sf_td_B3LYP_avdz.inp
output file: CBD_sf_td_B3LYP_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem11695
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem11695
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem11695
workdir0: /mnt/beegfs/tmpdir/qchem11695
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem11695/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem11695.0 -- /mnt/beegfs/tmpdir/qchem11695.-1
rm -rf /mnt/beegfs/tmpdir/qchem11695

30
D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/CBD_sf_td_B3LYP_avqz.inp Normal file
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@ -0,0 +1,30 @@
$comment
SF-B3LYP
$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 = B3LYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

609
D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/CBD_sf_td_B3LYP_avqz.log Normal file
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@ -0,0 +1,609 @@
Running Job 1 of 1 CBD_sf_td_B3LYP_avqz.inp
qchem CBD_sf_td_B3LYP_avqz.inp_11839.0 /mnt/beegfs/tmpdir/qchem11839/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avqz.inp_11839.0 /mnt/beegfs/tmpdir/qchem11839/
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 Mar 19 14:54:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem11839//
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-B3LYP
$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 = B3LYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 9128 shell pairs
There are 126416 function pairs ( 204748 Cartesian)
Smallest overlap matrix eigenvalue = 5.72E-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 = 3.302E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.5466273263 6.66e-03
2 -154.6554100358 7.79e-04
3 -154.6199639963 9.35e-04
4 -154.7376270940 5.06e-05
5 -154.7379094107 1.10e-05
6 -154.7379247127 1.56e-06
7 -154.7379253905 4.06e-07
8 -154.7379254377 6.98e-08
9 -154.7379254376 8.56e-09
10 -154.7379254379 9.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 740.60s wall 742.00s
<S^2> = 2.005261501
SCF energy in the final basis set = -154.7379254379
Total energy in the final basis set = -154.7379254379
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.001331 0.000288
2 0 10 0.000098 0.000012
3 4 6 0.000012 0.000002
4 10 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.9976
Total energy for state 1: -154.70126427 au
<S**2> : 2.0065
S( 1) --> S( 1) amplitude = -0.7052 alpha
S( 2) --> S( 2) amplitude = 0.7052 alpha
Excited state 2: excitation energy (eV) = 1.0180
Total energy for state 2: -154.70051522 au
<S**2> : 0.0144
S( 1) --> S( 1) amplitude = 0.7041 alpha
S( 2) --> S( 2) amplitude = 0.7041 alpha
Excited state 3: excitation energy (eV) = 1.4907
Total energy for state 3: -154.68314444 au
<S**2> : 0.0117
S( 1) --> S( 2) amplitude = 0.7063 alpha
S( 2) --> S( 1) amplitude = -0.7063 alpha
Excited state 4: excitation energy (eV) = 1.5513
Total energy for state 4: -154.68091783 au
<S**2> : 0.0113
S( 1) --> S( 2) amplitude = 0.7064 alpha
S( 2) --> S( 1) amplitude = 0.7064 alpha
Excited state 5: excitation energy (eV) = 4.3150
Total energy for state 5: -154.57935335 au
<S**2> : 1.0057
S( 1) --> V( 1) amplitude = 0.9929 alpha
Excited state 6: excitation energy (eV) = 4.3150
Total energy for state 6: -154.57935335 au
<S**2> : 1.0057
S( 2) --> V( 1) amplitude = 0.9929 alpha
Excited state 7: excitation energy (eV) = 4.6492
Total energy for state 7: -154.56707010 au
<S**2> : 1.0061
S( 1) --> V( 2) amplitude = 0.6975 alpha
S( 2) --> V( 3) amplitude = 0.6975 alpha
Excited state 8: excitation energy (eV) = 4.6624
Total energy for state 8: -154.56658359 au
<S**2> : 1.0057
S( 1) --> V( 2) amplitude = 0.6983 alpha
S( 2) --> V( 3) amplitude = -0.6983 alpha
Excited state 9: excitation energy (eV) = 4.7026
Total energy for state 9: -154.56510828 au
<S**2> : 1.0054
S( 1) --> V( 3) amplitude = 0.6994 alpha
S( 2) --> V( 2) amplitude = 0.6994 alpha
Excited state 10: excitation energy (eV) = 4.7148
Total energy for state 10: -154.56466000 au
<S**2> : 1.0053
S( 1) --> V( 3) amplitude = -0.7000 alpha
S( 2) --> V( 2) amplitude = 0.7000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 2881.99s
System time 0.00s
Wall time 2887.95s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.194 -10.193 -10.193 -10.193 -0.892 -0.654 -0.654 -0.528
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.524 -0.403 -0.398 -0.371 -0.371 -0.191 -0.191
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.005 0.006 0.006 0.025 0.034 0.034 0.051 0.052
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g
0.061 0.061 0.062 0.062 0.075 0.077 0.086 0.086
5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu
0.098 0.122 0.145 0.151 0.151 0.153 0.153 0.169
2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 3 A2u
0.178 0.178 0.202 0.204 0.204 0.205 0.209 0.209
3 B2g 5 B1g 1 B1u 9 Eu 9 Eu 8 A1g 3 Eg 3 Eg
0.221 0.241 0.249 0.249 0.256 0.256 0.268 0.283
6 B1g 2 A2g 4 Eg 4 Eg 3 B2u 9 A1g 4 A2u 10 Eu
0.283 0.292 0.314 0.314 0.321 0.333 0.339 0.339
10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 7 B1g 12 Eu 12 Eu
0.347 0.354 0.354 0.357 0.360 0.360 0.361 0.393
4 B2u 5 Eg 5 Eg 3 A2g 13 Eu 13 Eu 1 A1u 5 A2u
0.407 0.417 0.417 0.431 0.440 0.442 0.457 0.474
8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g 5 B2g 15 Eu
0.474 0.483 0.497 0.497 0.540 0.543 0.546 0.557
15 Eu 12 A1g 6 Eg 6 Eg 2 B1u 6 A2u 5 B2u 16 Eu
0.557 0.566 0.566 0.570 0.592 0.595 0.632 0.639
16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu
0.639 0.647 0.647 0.668 0.672 0.687 0.702 0.702
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu
0.711 0.736 0.736 0.740 0.741 0.744 0.755 0.778
15 A1g 19 Eu 19 Eu 12 B1g 3 B1u 7 B2g 6 B2u 2 A1u
0.806 0.806 0.828 0.828 0.851 0.865 0.865 0.869
20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg 10 Eg 21 Eu
0.869 0.880 0.894 0.928 0.932 0.949 0.949 0.990
21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g
0.998 1.002 1.009 1.020 1.025 1.025 1.039 1.039
7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu
1.042 1.042 1.092 1.096 1.114 1.123 1.126 1.135
24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 8 B2u 15 B1g 10 A2u
1.153 1.153 1.173 1.173 1.211 1.212 1.237 1.245
25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 8 A2g 13 Eg
1.245 1.255 1.302 1.335 1.335 1.369 1.369 1.379
13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.379 1.426 1.454 1.457 1.481 1.488 1.488 1.506
14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g
1.515 1.553 1.557 1.557 1.596 1.638 1.651 1.658
10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g 5 B1u 12 A2u
1.673 1.673 1.675 1.680 1.680 1.680 1.725 1.725
30 Eu 30 Eu 19 B1g 31 Eu 31 Eu 10 A2g 15 Eg 15 Eg
1.730 1.749 1.853 1.853 1.863 1.863 1.876 1.884
11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
1.884 1.906 1.910 1.910 1.921 1.924 1.924 1.939
17 Eg 11 B2u 6 B1u 12 B2g 13 A2u 33 Eu 33 Eu 24 A1g
1.940 1.957 1.961 1.962 1.986 2.006 2.032 2.038
20 B1g 25 A1g 11 A2g 5 A1u 21 B1g 14 A2u 13 B2g 18 Eg
2.038 2.082 2.082 2.085 2.103 2.115 2.115 2.141
18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu 34 Eu 35 Eu
2.141 2.157 2.191 2.201 2.201 2.228 2.228 2.230
35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 20 Eg 20 Eg 22 B1g
2.236 2.245 2.245 2.259 2.262 2.262 2.275 2.324
26 A1g 21 Eg 21 Eg 16 A2u 37 Eu 37 Eu 13 B2u 38 Eu
2.324 2.359 2.359 2.369 2.413 2.421 2.431 2.442
38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu
2.442 2.469 2.508 2.508 2.543 2.558 2.561 2.561
39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 23 Eg 23 Eg
2.573 2.585 2.624 2.624 2.625 2.643 2.667 2.667
15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 24 B1g 28 A1g
2.680 2.718 2.843 2.850 2.857 2.857 2.885 2.885
14 A2g 16 B2g 25 B1g 29 A1g 17 B2g 15 A2g 42 Eu 42 Eu
2.898 2.898 2.900 2.961 2.970 3.018 3.018 3.040
43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.070 3.070 3.235 3.235 3.236 3.254 3.254 3.256
44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g
3.322 3.362 3.386 3.386 3.420 3.429 3.429 3.483
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
3.483 3.514 3.514 3.555 3.556 3.564 3.659 3.673
47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u
3.692 3.692 3.715 3.737 3.777 3.777 3.784 3.784
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu
3.792 3.837 3.896 3.984 3.991 3.991 4.042 4.042
29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
4.057 4.103 4.108 4.144 4.144 4.191 4.243 4.249
33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u
4.340 4.340 4.366 4.386 4.394 4.442 4.442 4.571
30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu
4.571 4.594 4.729 4.762 4.762 4.775 4.928 4.942
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
5.059 5.059 5.160 5.251 5.311 5.320 5.410 5.416
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
5.532 5.556 5.581 5.708 5.708 5.727 5.727 5.763
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
5.763 5.815 5.861 5.954 5.960 5.981 6.013 6.013
32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 33 Eg 33 Eg
6.019 6.019 6.030 6.095 6.095 6.106 6.129 6.129
57 Eu 57 Eu 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
6.193 6.196 6.199 6.273 6.273 6.274 6.327 6.346
22 B2u 13 B1u 35 B1g 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g
6.356 6.360 6.360 6.383 6.383 6.400 6.400 6.480
25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g
6.508 6.517 6.544 6.544 6.579 6.644 6.644 6.662
23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.690 6.712 6.714 6.714 6.783 6.787 6.787 6.895
41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u
6.904 6.914 6.914 6.961 7.005 7.005 7.098 7.126
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.126 7.135 7.136 7.155 7.282 7.282 7.411 7.411
39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu
7.441 7.491 7.503 7.503 7.546 7.550 7.626 7.673
25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g
7.728 7.749 7.749 7.862 7.886 7.886 7.900 7.970
26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg
7.970 7.988 8.167 8.198 8.236 8.275 8.314 8.314
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.362 8.362 8.420 8.420 8.499 8.524 8.524 8.578
69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 43 Eg 45 A1g
8.579 8.612 8.678 8.678 8.819 8.819 8.886 8.913
42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
9.035 9.060 9.128 9.128 9.143 9.143 9.146 9.156
46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u
9.263 9.271 9.271 9.348 9.422 9.422 9.566 9.612
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
9.736 9.753 9.762 9.782 9.782 9.808 9.819 10.082
29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu
10.082 10.223 10.223 10.325 10.325 10.401 10.476 10.629
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
10.750 10.902 10.902 11.149 11.230 11.366 11.366 12.229
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.324 12.913 12.913 13.789 24.989 25.150 25.178 25.178
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.186 -10.186 -10.186 -10.185 -0.870 -0.630 -0.630 -0.521
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.510 -0.392 -0.363 -0.363 -0.329
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.079 -0.079 -0.005 0.007 0.007 0.025 0.036 0.051
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.053 0.062 0.062 0.067 0.067 0.075 0.076 0.079
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 6 A1g 4 B1g
0.086 0.086 0.121 0.122 0.148 0.154 0.154 0.157
6 Eu 6 Eu 1 A2g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu
0.157 0.171 0.178 0.183 0.206 0.206 0.206 0.207
8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 9 Eu 9 Eu 1 B1u
0.217 0.217 0.223 0.242 0.250 0.250 0.258 0.270
3 Eg 3 Eg 6 B1g 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u
0.272 0.292 0.293 0.293 0.314 0.314 0.321 0.341
4 A2u 10 A1g 10 Eu 10 Eu 11 Eu 11 Eu 4 B2g 12 Eu
0.341 0.344 0.349 0.356 0.356 0.361 0.363 0.363
12 Eu 7 B1g 4 B2u 5 Eg 5 Eg 1 A1u 3 A2g 13 Eu
0.363 0.401 0.411 0.418 0.418 0.432 0.440 0.442
13 Eu 5 A2u 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g
0.457 0.476 0.476 0.486 0.509 0.509 0.548 0.558
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u
0.561 0.561 0.561 0.572 0.572 0.580 0.594 0.598
16 Eu 16 Eu 5 B2u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g
0.634 0.640 0.640 0.652 0.652 0.673 0.680 0.694
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u
0.709 0.709 0.711 0.738 0.738 0.743 0.744 0.747
18 Eu 18 Eu 15 A1g 19 Eu 19 Eu 7 B2g 3 B1u 12 B1g
0.760 0.781 0.809 0.809 0.837 0.837 0.862 0.870
6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg
0.870 0.871 0.871 0.885 0.905 0.928 0.934 0.952
10 Eg 21 Eu 21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu
0.952 0.991 0.999 1.005 1.018 1.024 1.043 1.043
22 Eu 8 B2g 7 A2g 17 A1g 7 B2u 3 A1u 23 Eu 23 Eu
1.045 1.045 1.045 1.045 1.098 1.104 1.119 1.125
24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g
1.136 1.152 1.162 1.162 1.181 1.181 1.213 1.221
8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g
1.241 1.257 1.257 1.261 1.308 1.341 1.341 1.373
8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu
1.373 1.386 1.386 1.440 1.459 1.472 1.491 1.491
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu
1.495 1.509 1.521 1.557 1.561 1.561 1.596 1.639
4 A1u 20 A1g 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g
1.661 1.667 1.678 1.678 1.678 1.682 1.688 1.688
5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu
1.730 1.730 1.741 1.756 1.863 1.863 1.865 1.865
15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg
1.878 1.891 1.891 1.914 1.920 1.921 1.923 1.927
23 A1g 17 Eg 17 Eg 12 B2g 11 B2u 6 B1u 13 A2u 33 Eu
1.927 1.946 1.949 1.964 1.965 1.968 1.990 2.025
33 Eu 20 B1g 24 A1g 11 A2g 25 A1g 5 A1u 21 B1g 14 A2u
2.034 2.049 2.049 2.093 2.104 2.104 2.108 2.129
13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu
2.129 2.149 2.149 2.171 2.205 2.206 2.206 2.237
34 Eu 35 Eu 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g
2.249 2.252 2.252 2.260 2.260 2.268 2.268 2.272
26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
2.303 2.330 2.330 2.372 2.372 2.378 2.428 2.438
13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g
2.451 2.453 2.453 2.480 2.522 2.522 2.562 2.564
23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g
2.573 2.573 2.581 2.595 2.633 2.633 2.646 2.655
23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u
2.676 2.677 2.682 2.725 2.853 2.854 2.861 2.862
24 B1g 28 A1g 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g
2.893 2.893 2.905 2.905 2.913 2.967 2.985 3.027
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg
3.027 3.046 3.083 3.083 3.248 3.248 3.256 3.263
24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu
3.263 3.266 3.343 3.366 3.392 3.392 3.432 3.451
45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg
3.451 3.497 3.497 3.537 3.537 3.561 3.568 3.578
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
3.670 3.682 3.696 3.696 3.722 3.740 3.790 3.790
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
3.791 3.791 3.808 3.866 3.906 3.996 4.010 4.010
50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
4.054 4.054 4.065 4.114 4.131 4.149 4.149 4.205
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
4.257 4.263 4.354 4.354 4.370 4.398 4.407 4.445
34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu
4.445 4.575 4.575 4.595 4.743 4.775 4.775 4.797
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
4.931 4.949 5.067 5.067 5.167 5.255 5.328 5.343
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.423 5.441 5.544 5.573 5.610 5.733 5.733 5.752
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
5.752 5.787 5.787 5.830 5.894 5.977 5.987 6.005
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g
6.029 6.029 6.050 6.050 6.062 6.108 6.119 6.119
57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu
6.160 6.160 6.219 6.220 6.229 6.299 6.301 6.301
34 Eg 34 Eg 13 B1u 35 B1g 22 B2u 24 B2g 59 Eu 59 Eu
6.346 6.362 6.368 6.378 6.378 6.397 6.397 6.415
21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
6.415 6.502 6.512 6.546 6.559 6.559 6.599 6.653
36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg
6.653 6.668 6.695 6.720 6.729 6.729 6.804 6.808
37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu
6.808 6.912 6.928 6.937 6.937 6.981 7.025 7.025
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
7.123 7.141 7.155 7.155 7.168 7.187 7.310 7.310
38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
7.418 7.418 7.462 7.509 7.509 7.516 7.561 7.565
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g
7.626 7.680 7.747 7.751 7.751 7.884 7.888 7.888
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu
7.914 7.991 7.991 8.003 8.167 8.202 8.235 8.277
15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g
8.318 8.318 8.364 8.364 8.426 8.427 8.528 8.545
42 Eg 42 Eg 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg
8.545 8.585 8.591 8.612 8.682 8.682 8.819 8.819
43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
8.885 8.914 9.037 9.062 9.130 9.130 9.143 9.143
16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg
9.147 9.165 9.266 9.272 9.272 9.362 9.425 9.425
27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
9.566 9.614 9.739 9.758 9.773 9.786 9.786 9.806
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g
9.822 10.082 10.082 10.235 10.235 10.325 10.325 10.403
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.475 10.628 10.750 10.904 10.904 11.163 11.233 11.367
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.367 12.230 12.323 12.912 12.912 13.790 24.999 25.161
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
25.189 25.189
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.601963 0.501531
2 C -0.601963 0.501531
3 C -0.601963 0.501531
4 C -0.601963 0.501531
5 H 0.601963 -0.001531
6 H 0.601963 -0.001531
7 H 0.601963 -0.001531
8 H 0.601963 -0.001531
--------------------------------------------------------
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 -22.0317 XY 0.0000 YY -22.0317
XZ -0.0000 YZ -0.0000 ZZ -27.1399
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 -113.0206 XXXY 0.0000 XXYY -46.0390
XYYY -0.0000 YYYY -113.0206 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.9525 XYZZ -0.0000 YYZZ -30.9525
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.6394
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:55:032021FriMar1915:55:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 3637.61s(wall), 3628.00s(cpu)
Fri Mar 19 15:55:03 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-B3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_B3LYP_avqz.inp CBD_sf_td_B3LYP_avqz.log

49
D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/slurm-1157351.out Normal file
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ
input file: CBD_sf_td_B3LYP_avqz.inp
output file: CBD_sf_td_B3LYP_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem11839
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem11839
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem11839
workdir0: /mnt/beegfs/tmpdir/qchem11839
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem11839/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem11839.0 -- /mnt/beegfs/tmpdir/qchem11839.-1
rm -rf /mnt/beegfs/tmpdir/qchem11839

30
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$comment
SF-B3LYP
$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 = B3LYP
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

491
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Running Job 1 of 1 CBD_sf_td_B3LYP_avtz.inp
qchem CBD_sf_td_B3LYP_avtz.inp_11832.0 /mnt/beegfs/tmpdir/qchem11832/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avtz.inp_11832.0 /mnt/beegfs/tmpdir/qchem11832/
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 Mar 19 14:54:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem11832//
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-B3LYP
$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 = B3LYP
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total 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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.5401357568 1.20e-02
2 -154.6451001883 1.41e-03
3 -154.6099141100 1.70e-03
4 -154.7271403867 8.67e-05
5 -154.7274018121 1.87e-05
6 -154.7274160506 2.76e-06
7 -154.7274166900 7.17e-07
8 -154.7274167371 1.18e-07
9 -154.7274167419 1.47e-08
10 -154.7274167301 1.70e-09
11 -154.7274167252 8.29e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 68.80s wall 70.00s
<S^2> = 2.005228109
SCF energy in the final basis set = -154.7274167252
Total energy in the final basis set = -154.7274167252
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.001820 0.000391
2 0 10 0.000134 0.000016
3 4 6 0.000016 0.000003
4 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.9954
Total energy for state 1: -154.69083677 au
<S**2> : 2.0065
S( 1) --> S( 1) amplitude = -0.7052 alpha
S( 2) --> S( 2) amplitude = 0.7052 alpha
Excited state 2: excitation energy (eV) = 1.0158
Total energy for state 2: -154.69008595 au
<S**2> : 0.0144
S( 1) --> S( 1) amplitude = 0.7041 alpha
S( 2) --> S( 2) amplitude = 0.7041 alpha
Excited state 3: excitation energy (eV) = 1.4882
Total energy for state 3: -154.67272624 au
<S**2> : 0.0116
S( 1) --> S( 2) amplitude = 0.7063 alpha
S( 2) --> S( 1) amplitude = -0.7063 alpha
Excited state 4: excitation energy (eV) = 1.5488
Total energy for state 4: -154.67049996 au
<S**2> : 0.0112
S( 1) --> S( 2) amplitude = 0.7064 alpha
S( 2) --> S( 1) amplitude = 0.7064 alpha
Excited state 5: excitation energy (eV) = 4.3230
Total energy for state 5: -154.56854898 au
<S**2> : 1.0056
S( 1) --> V( 1) amplitude = 0.9942 alpha
Excited state 6: excitation energy (eV) = 4.3230
Total energy for state 6: -154.56854898 au
<S**2> : 1.0056
S( 2) --> V( 1) amplitude = 0.9942 alpha
Excited state 7: excitation energy (eV) = 4.6625
Total energy for state 7: -154.55607329 au
<S**2> : 1.0061
S( 1) --> V( 2) amplitude = 0.6995 alpha
S( 2) --> V( 3) amplitude = 0.6995 alpha
Excited state 8: excitation energy (eV) = 4.6761
Total energy for state 8: -154.55557405 au
<S**2> : 1.0057
S( 1) --> V( 2) amplitude = 0.7002 alpha
S( 2) --> V( 3) amplitude = -0.7002 alpha
Excited state 9: excitation energy (eV) = 4.7182
Total energy for state 9: -154.55402789 au
<S**2> : 1.0054
S( 1) --> V( 3) amplitude = 0.7009 alpha
S( 2) --> V( 2) amplitude = 0.7009 alpha
Excited state 10: excitation energy (eV) = 4.7307
Total energy for state 10: -154.55356737 au
<S**2> : 1.0053
S( 1) --> V( 3) amplitude = -0.7015 alpha
S( 2) --> V( 2) amplitude = 0.7015 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 193.24s
System time 0.00s
Wall time 198.47s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.196 -10.196 -10.196 -10.195 -0.893 -0.655 -0.655 -0.528
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.524 -0.403 -0.398 -0.371 -0.371 -0.191 -0.191
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.004 0.008 0.008 0.027 0.034 0.042 0.059 0.059
4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g
0.070 0.070 0.075 0.075 0.085 0.088 0.098 0.098
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
0.115 0.139 0.163 0.163 0.169 0.173 0.173 0.202
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.204 0.221 0.243 0.243 0.245 0.252 0.256 0.257
3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 1 B1u 8 A1g 3 Eg
0.257 0.264 0.310 0.310 0.310 0.310 0.328 0.328
3 Eg 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u 10 Eu 10 Eu
0.349 0.372 0.372 0.385 0.385 0.390 0.390 0.404
10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu 12 Eu 3 A2g
0.410 0.422 0.428 0.428 0.441 0.473 0.482 0.482
4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 5 Eg 5 Eg
0.483 0.516 0.565 0.566 0.566 0.571 0.621 0.624
8 B1g 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu
0.624 0.632 0.634 0.634 0.664 0.710 0.724 0.724
15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
0.735 0.743 0.763 0.794 0.797 0.797 0.801 0.812
2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu
0.812 0.843 0.846 0.872 0.881 0.881 0.912 0.912
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
0.925 0.957 0.957 0.966 0.979 0.992 0.998 1.032
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
1.039 1.039 1.043 1.059 1.059 1.094 1.099 1.099
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
1.135 1.135 1.171 1.183 1.208 1.242 1.262 1.262
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
1.268 1.269 1.342 1.342 1.353 1.366 1.383 1.398
7 B2u 17 A1g 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
1.398 1.474 1.510 1.518 1.518 1.528 1.589 1.605
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.605 1.634 1.650 1.650 1.659 1.674 1.742 1.758
25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
1.758 1.763 1.763 1.784 1.849 1.853 1.853 1.883
13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g
1.889 1.950 1.990 1.990 2.034 2.034 2.119 2.154
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
2.165 2.166 2.166 2.335 2.366 2.416 2.440 2.595
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
2.595 2.655 2.662 2.797 2.797 2.812 2.824 2.888
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
2.902 2.911 2.919 2.955 2.955 3.040 3.067 3.067
11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.159 3.159 3.198 3.219 3.232 3.245 3.245 3.247
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
3.276 3.292 3.292 3.399 3.436 3.436 3.475 3.476
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu
3.476 3.515 3.580 3.599 3.602 3.602 3.603 3.603
34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu 19 Eg 19 Eg
3.634 3.680 3.680 3.711 3.770 3.774 3.844 3.849
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
3.849 3.895 3.895 3.973 3.973 3.990 4.022 4.023
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
4.138 4.221 4.221 4.237 4.237 4.294 4.306 4.315
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.417 4.417 4.455 4.515 4.641 4.641 4.660 4.719
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
4.731 4.734 4.787 4.807 4.807 5.010 5.012 5.131
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
5.176 5.176 5.292 5.292 5.421 5.509 5.546 5.546
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.613 5.850 5.901 5.901 6.080 6.514 6.514 6.750
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.261 14.166 14.945 16.348 16.348
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.189 -10.188 -10.188 -10.188 -0.871 -0.631 -0.631 -0.521
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.510 -0.392 -0.363 -0.363 -0.329
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.079 -0.079 -0.004 0.008 0.008 0.027 0.045 0.059
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.060 0.071 0.071 0.079 0.081 0.081 0.087 0.090
5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 A1g
0.098 0.098 0.138 0.138 0.165 0.165 0.171 0.179
6 Eu 6 Eu 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu
0.179 0.206 0.207 0.221 0.245 0.245 0.248 0.259
8 Eu 3 A2u 5 B1g 3 B2g 9 Eu 9 Eu 6 B1g 8 A1g
0.261 0.263 0.263 0.267 0.312 0.317 0.317 0.325
1 B1u 3 Eg 3 Eg 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
0.335 0.335 0.349 0.373 0.373 0.394 0.396 0.396
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 4 A2u 12 Eu 12 Eu
0.397 0.409 0.410 0.427 0.431 0.431 0.452 0.474
7 B1g 3 A2g 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u
0.491 0.492 0.492 0.516 0.566 0.567 0.567 0.572
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
0.622 0.626 0.626 0.638 0.647 0.647 0.670 0.725
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
0.727 0.727 0.751 0.759 0.775 0.795 0.802 0.802
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
0.806 0.814 0.814 0.846 0.856 0.881 0.892 0.892
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
0.923 0.923 0.931 0.965 0.965 0.967 0.983 1.001
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
1.004 1.032 1.042 1.042 1.049 1.074 1.074 1.102
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
1.109 1.109 1.137 1.137 1.185 1.186 1.211 1.246
10 Eg 10 Eg 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g
1.268 1.268 1.275 1.280 1.347 1.347 1.359 1.376
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
1.393 1.423 1.423 1.477 1.524 1.528 1.528 1.539
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.609 1.617 1.617 1.637 1.664 1.664 1.680 1.687
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g
1.756 1.766 1.766 1.776 1.776 1.797 1.855 1.867
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
1.867 1.891 1.900 1.958 2.005 2.005 2.039 2.039
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
2.137 2.166 2.174 2.174 2.183 2.359 2.375 2.419
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
2.469 2.609 2.609 2.661 2.672 2.833 2.833 2.834
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u
2.840 2.905 2.928 2.938 2.944 2.962 2.962 3.053
22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
3.085 3.085 3.183 3.183 3.206 3.221 3.254 3.260
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
3.266 3.266 3.297 3.315 3.315 3.411 3.455 3.455
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.487 3.489 3.489 3.540 3.607 3.612 3.620 3.620
24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu
3.625 3.625 3.644 3.692 3.692 3.718 3.779 3.785
19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
3.870 3.875 3.875 3.897 3.897 3.978 3.978 4.002
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
4.046 4.053 4.156 4.224 4.224 4.251 4.251 4.302
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.317 4.337 4.436 4.436 4.463 4.520 4.647 4.647
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.662 4.723 4.735 4.748 4.807 4.807 4.810 5.016
15 B2g 26 B1g 15 B2u 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
5.025 5.129 5.190 5.190 5.298 5.298 5.422 5.514
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.548 5.548 5.616 5.868 5.907 5.907 6.083 6.517
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.517 6.753 7.265 14.176 14.957 16.358 16.358
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.472691 0.525441
2 C -0.472691 0.525441
3 C -0.472691 0.525441
4 C -0.472691 0.525441
5 H 0.472691 -0.025441
6 H 0.472691 -0.025441
7 H 0.472691 -0.025441
8 H 0.472691 -0.025441
--------------------------------------------------------
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 -22.0331 XY -0.0000 YY -22.0331
XZ 0.0000 YZ 0.0000 ZZ -27.1780
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 -113.0395 XXXY -0.0000 XXYY -46.0441
XYYY 0.0000 YYYY -113.0395 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -31.0162 XYZZ -0.0000 YYZZ -31.0162
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.7730
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1914:58:562021FriMar1914:58:562021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 270.98s(wall), 262.96s(cpu)
Fri Mar 19 14:58:56 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-B3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_B3LYP_avtz.inp CBD_sf_td_B3LYP_avtz.log

49
D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/slurm-1157350.out Normal file
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ
input file: CBD_sf_td_B3LYP_avtz.inp
output file: CBD_sf_td_B3LYP_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem11832
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem11832
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem11832
workdir0: /mnt/beegfs/tmpdir/qchem11832
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem11832/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem11832.0 -- /mnt/beegfs/tmpdir/qchem11832.-1
rm -rf /mnt/beegfs/tmpdir/qchem11832

31
D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/CBD_sf_td_BLYP_6_31G_d.inp Normal file
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@ -0,0 +1,31 @@
$comment
SF-BLYP
$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 = BLYP
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

389
D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/CBD_sf_td_BLYP_6_31G_d.log Normal file
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@ -0,0 +1,389 @@
Running Job 1 of 1 CBD_sf_td_BLYP_6_31G_d.inp
qchem CBD_sf_td_BLYP_6_31G_d.inp_13014.0 /mnt/beegfs/tmpdir/qchem13014/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_6_31G_d.inp_13014.0 /mnt/beegfs/tmpdir/qchem13014/
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 Mar 19 15:57:17 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem13014//
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-BLYP
$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 = BLYP
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is 6-31+G(d)
There are 28 shells and 80 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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.37E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: B88 Correlation: LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.2701409070 3.93e-02
2 -154.5005262621 4.97e-03
3 -154.3844688085 7.53e-03
4 -154.5979140411 3.37e-04
5 -154.5982677339 6.39e-05
6 -154.5982837080 1.05e-05
7 -154.5982842775 1.95e-06
8 -154.5982843017 3.55e-07
9 -154.5982843021 3.77e-08
10 -154.5982843023 1.73e-09
11 -154.5982843024 8.77e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 3.58s wall 4.00s
<S^2> = 2.003457269
SCF energy in the final basis set = -154.5982843024
Total energy in the final basis set = -154.5982843024
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 10 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.3368
Total energy for state 1: -154.54915957 au
<S**2> : 0.0084
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.3368
Total energy for state 2: -154.54915957 au
<S**2> : 1.0035
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3368
Total energy for state 3: -154.54915957 au
<S**2> : 1.0035
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.3368
Total energy for state 4: -154.54915957 au
<S**2> : 0.0084
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 4.3435
Total energy for state 5: -154.43866216 au
<S**2> : 1.0034
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 4.3435
Total energy for state 6: -154.43866216 au
<S**2> : 1.0034
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 4.5221
Total energy for state 7: -154.43209910 au
<S**2> : 1.0034
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 4.5221
Total energy for state 8: -154.43209910 au
<S**2> : 1.0034
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 4.5221
Total energy for state 9: -154.43209910 au
<S**2> : 1.0034
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 4.5221
Total energy for state 10: -154.43209910 au
<S**2> : 1.0034
S( 2) --> V( 2) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.06s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.939 -9.939 -9.939 -9.939 -0.805 -0.581 -0.581 -0.470
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.464 -0.349 -0.340 -0.320 -0.320 -0.151 -0.151
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.008 0.015 0.015 0.022 0.036 0.050 0.065 0.067
4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g
0.089 0.089 0.097 0.097 0.140 0.161 0.164 0.164
2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu
0.186 0.187 0.193 0.193 0.248 0.271 0.271 0.293
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.547 0.557 0.630 0.644 0.644 0.645 0.659 0.659
6 B1g 3 B2g 3 A2u 3 Eg 3 Eg 7 A1g 9 Eu 9 Eu
0.690 0.771 0.778 0.839 0.839 0.848 0.971 0.998
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
0.998 1.148 1.179 1.179 1.233 1.259 1.455 1.455
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.540 1.589 1.781 1.899 1.905 1.905 2.094 2.094
10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.220 2.327 2.330 2.330 2.567 2.567 2.591 2.841
1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
2.960
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-9.932 -9.932 -9.932 -9.932 -0.787 -0.562 -0.562 -0.463
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.452 -0.339 -0.313 -0.313 -0.295
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.102 -0.102 0.009 0.015 0.015 0.037 0.055 0.064
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u
0.067 0.071 0.097 0.097 0.098 0.098 0.159 0.160
2 B2g 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 2 B2u 1 A2g
0.169 0.169 0.189 0.192 0.208 0.208 0.258 0.274
6 Eu 6 Eu 6 A1g 4 B1g 7 Eu 7 Eu 5 B1g 8 Eu
0.274 0.303 0.563 0.571 0.650 0.662 0.667 0.667
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.680 0.680 0.726 0.782 0.784 0.846 0.846 0.854
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
0.978 1.013 1.013 1.157 1.191 1.191 1.267 1.295
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.492 1.492 1.545 1.613 1.787 1.933 1.933 1.949
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
2.135 2.135 2.266 2.342 2.342 2.368 2.591 2.591
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
2.637 2.849 2.969
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.163343 0.527331
2 C -0.163343 0.527331
3 C -0.163343 0.527331
4 C -0.163343 0.527331
5 H 0.163343 -0.027331
6 H 0.163343 -0.027331
7 H 0.163343 -0.027331
8 H 0.163343 -0.027331
--------------------------------------------------------
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 -22.3270 XY 0.0000 YY -22.3270
XZ 0.0000 YZ 0.0000 ZZ -27.4909
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 -118.3682 XXXY 0.0000 XXYY -46.8093
XYYY 0.0000 YYYY -118.3682 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -32.4238 XYZZ 0.0000 YYZZ -32.4238
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -38.6679
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\FriMar1915:57:222021FriMar1915:57:222021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 5.10s(wall), 3.72s(cpu)
Fri Mar 19 15:57:22 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
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@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-BLYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_BLYP_6_31G_d.inp CBD_sf_td_BLYP_6_31G_d.log

49
D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/slurm-1157380.out Normal file
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@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d
input file: CBD_sf_td_BLYP_6_31G_d.inp
output file: CBD_sf_td_BLYP_6_31G_d.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem13014
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem13014
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem13014
workdir0: /mnt/beegfs/tmpdir/qchem13014
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem13014/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem13014.0 -- /mnt/beegfs/tmpdir/qchem13014.-1
rm -rf /mnt/beegfs/tmpdir/qchem13014

30
D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/CBD_sf_td_BLYP_avdz.inp Normal file
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@ -0,0 +1,30 @@
$comment
SF-BLYP
$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 = BLYP
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

407
D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/CBD_sf_td_BLYP_avdz.log Normal file
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@ -0,0 +1,407 @@
Running Job 1 of 1 CBD_sf_td_BLYP_avdz.inp
qchem CBD_sf_td_BLYP_avdz.inp_13562.0 /mnt/beegfs/tmpdir/qchem13562/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_avdz.inp_13562.0 /mnt/beegfs/tmpdir/qchem13562/
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 Mar 19 15:57:22 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem13562//
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-BLYP
$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 = BLYP
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: B88 Correlation: LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.2801455948 2.54e-02
2 -154.4820546603 3.58e-03
3 -154.2997589748 5.71e-03
4 -154.6109185988 2.45e-04
5 -154.6114283430 5.47e-05
6 -154.6114562853 8.53e-06
7 -154.6114572043 1.51e-06
8 -154.6114572430 3.04e-07
9 -154.6114572448 2.88e-08
10 -154.6114572443 1.93e-09
11 -154.6114572430 1.85e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 8.20s wall 9.00s
<S^2> = 2.003470672
SCF energy in the final basis set = -154.6114572430
Total energy in the final basis set = -154.6114572430
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 10 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.3036
Total energy for state 1: -154.56355220 au
<S**2> : 0.0081
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.3036
Total energy for state 2: -154.56355220 au
<S**2> : 1.0035
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3036
Total energy for state 3: -154.56355220 au
<S**2> : 1.0035
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.3036
Total energy for state 4: -154.56355220 au
<S**2> : 0.0081
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.9024
Total energy for state 5: -154.46804621 au
<S**2> : 1.0034
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 3.9024
Total energy for state 6: -154.46804621 au
<S**2> : 1.0034
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 4.2507
Total energy for state 7: -154.45524524 au
<S**2> : 1.0034
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 4.2507
Total energy for state 8: -154.45524524 au
<S**2> : 1.0034
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 4.2507
Total energy for state 9: -154.45524524 au
<S**2> : 1.0034
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 4.2507
Total energy for state 10: -154.45524524 au
<S**2> : 1.0034
S( 2) --> V( 2) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.06s
System time 0.00s
Wall time 0.10s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.942 -9.941 -9.941 -9.941 -0.807 -0.581 -0.581 -0.469
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.463 -0.351 -0.342 -0.320 -0.320 -0.153 -0.153
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.011 0.002 0.002 0.017 0.023 0.042 0.054 0.061
4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g
0.073 0.073 0.081 0.081 0.092 0.103 0.103 0.104
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.127 0.150 0.174 0.174 0.183 0.186 0.186 0.231
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.258 0.260 0.266 0.280 0.280 0.297 0.327 0.328
3 A2u 2 A2g 6 B1g 9 Eu 9 Eu 3 B2g 1 B1u 3 Eg
0.328 0.332 0.379 0.394 0.394 0.404 0.449 0.453
3 Eg 8 A1g 3 B2u 10 Eu 10 Eu 9 A1g 3 A2g 11 Eu
0.453 0.456 0.456 0.471 0.475 0.505 0.505 0.530
11 Eu 4 Eg 4 Eg 7 B1g 10 A1g 12 Eu 12 Eu 4 A2u
0.575 0.578 0.584 0.588 0.588 0.670 0.670 0.682
5 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 1 A1u
0.689 0.693 0.790 0.800 0.800 0.810 0.810 0.825
9 B1g 4 B2u 10 B1g 14 Eu 14 Eu 6 Eg 6 Eg 4 A2g
0.883 0.883 0.937 1.045 1.087 1.094 1.136 1.151
15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.198 1.235 1.235 1.282 1.339 1.345 1.345 1.427
6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g
1.437 1.445 1.445 1.467 1.548 1.548 1.553 1.553
12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
1.612 1.706 1.727 1.727 1.821 1.874 1.911 1.945
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
1.945 1.964 1.982 1.982 2.018 2.262 2.349 2.360
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.360 2.363 2.466 2.466 2.641 3.094 3.258 3.258
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.016
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-9.935 -9.935 -9.935 -9.935 -0.789 -0.563 -0.563 -0.462
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.450 -0.341 -0.313 -0.313 -0.298
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.105 -0.105 -0.010 0.003 0.003 0.023 0.047 0.057
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 5 A1g
0.058 0.061 0.075 0.075 0.088 0.088 0.094 0.103
1 B2u 2 B2g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu
0.103 0.107 0.142 0.148 0.181 0.181 0.184 0.194
6 Eu 6 A1g 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu
0.194 0.239 0.262 0.266 0.271 0.282 0.282 0.297
8 Eu 5 B1g 3 A2u 2 A2g 6 B1g 9 Eu 9 Eu 3 B2g
0.332 0.332 0.339 0.344 0.389 0.400 0.400 0.408
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 10 Eu 10 Eu 9 A1g
0.452 0.457 0.457 0.473 0.473 0.476 0.488 0.515
3 A2g 11 Eu 11 Eu 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu
0.515 0.542 0.579 0.589 0.591 0.591 0.600 0.688
12 Eu 4 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 5 Eg
0.688 0.692 0.695 0.712 0.803 0.803 0.806 0.828
5 Eg 1 A1u 9 B1g 4 B2u 14 Eu 14 Eu 10 B1g 4 A2g
0.834 0.834 0.889 0.889 0.946 1.051 1.090 1.108
6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
1.162 1.179 1.214 1.240 1.240 1.292 1.340 1.361
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
1.361 1.440 1.447 1.468 1.468 1.481 1.575 1.575
17 Eu 12 B1g 14 A1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu
1.578 1.578 1.630 1.716 1.731 1.731 1.824 1.907
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
1.951 1.951 1.951 1.985 2.003 2.003 2.021 2.266
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.365 2.365 2.366 2.377 2.479 2.479 2.647 3.110
21 Eu 21 Eu 16 A1g 7 B2u 22 Eu 22 Eu 7 A2g 15 B1g
3.277 3.277 4.033
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.579933 0.560277
2 C 0.579933 0.560277
3 C 0.579933 0.560277
4 C 0.579933 0.560277
5 H -0.579933 -0.060277
6 H -0.579933 -0.060277
7 H -0.579933 -0.060277
8 H -0.579933 -0.060277
--------------------------------------------------------
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 -22.4971 XY -0.0000 YY -22.4971
XZ -0.0000 YZ -0.0000 ZZ -27.1117
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 -117.5974 XXXY -0.0000 XXYY -47.5206
XYYY -0.0000 YYYY -117.5974 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -31.4795 XYZZ -0.0000 YYZZ -31.4795
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.7281
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:57:322021FriMar1915:57:322021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 9.82s(wall), 8.44s(cpu)
Fri Mar 19 15:57:32 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/q_chem Normal file
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@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-BLYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_BLYP_avdz.inp CBD_sf_td_BLYP_avdz.log

49
D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/slurm-1157381.out Normal file
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@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ
input file: CBD_sf_td_BLYP_avdz.inp
output file: CBD_sf_td_BLYP_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem13562
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem13562
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem13562
workdir0: /mnt/beegfs/tmpdir/qchem13562
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem13562/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem13562.0 -- /mnt/beegfs/tmpdir/qchem13562.-1
rm -rf /mnt/beegfs/tmpdir/qchem13562

30
D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/CBD_sf_td_BLYP_avqz.inp Normal file
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@ -0,0 +1,30 @@
$comment
SF-BLYP
$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 = BLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

598
D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/CBD_sf_td_BLYP_avqz.log Normal file
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Running Job 1 of 1 CBD_sf_td_BLYP_avqz.inp
qchem CBD_sf_td_BLYP_avqz.inp_13555.0 /mnt/beegfs/tmpdir/qchem13555/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_avqz.inp_13555.0 /mnt/beegfs/tmpdir/qchem13555/
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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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 19 15:57:22 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem13555//
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-BLYP
$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 = BLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 9128 shell pairs
There are 126416 function pairs ( 204748 Cartesian)
Smallest overlap matrix eigenvalue = 5.72E-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 = 3.302E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: B88 Correlation: LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.3027382047 6.55e-03
2 -154.5287322381 9.95e-04
3 -154.3289125328 1.55e-03
4 -154.6660093286 9.07e-05
5 -154.6669951456 2.01e-05
6 -154.6670408349 3.17e-06
7 -154.6670424654 5.44e-07
8 -154.6670425177 1.06e-07
9 -154.6670425192 2.04e-08
10 -154.6670425218 1.46e-09
11 -154.6670425222 1.14e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 261.18s wall 262.00s
<S^2> = 2.003937586
SCF energy in the final basis set = -154.6670425222
Total energy in the final basis set = -154.6670425222
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 10 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.3227
Total energy for state 1: -154.61843598 au
<S**2> : 0.0088
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.3227
Total energy for state 2: -154.61843598 au
<S**2> : 1.0039
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3227
Total energy for state 3: -154.61843598 au
<S**2> : 1.0039
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.3227
Total energy for state 4: -154.61843598 au
<S**2> : 0.0088
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.8670
Total energy for state 5: -154.52493316 au
<S**2> : 1.0039
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 3.8670
Total energy for state 6: -154.52493316 au
<S**2> : 1.0039
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 4.1977
Total energy for state 7: -154.51278113 au
<S**2> : 1.0039
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 4.1977
Total energy for state 8: -154.51278113 au
<S**2> : 1.0039
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 4.1977
Total energy for state 9: -154.51278113 au
<S**2> : 1.0039
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 4.1977
Total energy for state 10: -154.51278113 au
<S**2> : 1.0039
S( 2) --> V( 2) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.99s
System time 0.00s
Wall time 1.33s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.925 -9.925 -9.925 -9.924 -0.804 -0.580 -0.580 -0.469
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.463 -0.352 -0.343 -0.320 -0.320 -0.154 -0.154
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.013 -0.001 -0.001 0.016 0.019 0.025 0.041 0.045
4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g
0.053 0.053 0.056 0.056 0.067 0.068 0.079 0.079
5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu
0.091 0.118 0.132 0.136 0.136 0.144 0.144 0.158
2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 3 A2u
0.165 0.167 0.189 0.189 0.190 0.195 0.197 0.197
5 B1g 3 B2g 9 Eu 9 Eu 1 B1u 8 A1g 3 Eg 3 Eg
0.213 0.221 0.239 0.239 0.241 0.244 0.253 0.263
6 B1g 2 A2g 4 Eg 4 Eg 3 B2u 9 A1g 4 A2u 10 Eu
0.263 0.278 0.304 0.304 0.312 0.312 0.328 0.328
10 Eu 10 A1g 11 Eu 11 Eu 7 B1g 4 B2g 12 Eu 12 Eu
0.331 0.339 0.342 0.342 0.348 0.348 0.352 0.377
3 A2g 4 B2u 5 Eg 5 Eg 13 Eu 13 Eu 1 A1u 5 A2u
0.395 0.401 0.401 0.414 0.432 0.435 0.442 0.460
8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g 5 B2g 15 Eu
0.460 0.466 0.479 0.479 0.518 0.524 0.525 0.532
15 Eu 12 A1g 6 Eg 6 Eg 2 B1u 6 A2u 5 B2u 16 Eu
0.532 0.544 0.545 0.545 0.570 0.575 0.614 0.620
16 Eu 10 B1g 7 Eg 7 Eg 5 A2g 13 A1g 14 A1g 17 Eu
0.620 0.630 0.630 0.649 0.650 0.664 0.684 0.684
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu
0.694 0.712 0.716 0.716 0.724 0.726 0.737 0.759
15 A1g 12 B1g 19 Eu 19 Eu 3 B1u 7 B2g 6 B2u 2 A1u
0.782 0.782 0.806 0.806 0.828 0.845 0.845 0.852
20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg 10 Eg 21 Eu
0.852 0.853 0.854 0.912 0.914 0.928 0.928 0.964
21 Eu 13 B1g 16 A1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g
0.970 0.980 0.983 0.993 0.993 1.003 1.012 1.012
7 A2g 17 A1g 7 B2u 11 Eg 11 Eg 3 A1u 23 Eu 23 Eu
1.017 1.017 1.066 1.066 1.086 1.097 1.100 1.102
24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 8 B2u 10 A2u 15 B1g
1.127 1.127 1.146 1.146 1.183 1.184 1.216 1.216
25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 13 Eg 13 Eg
1.216 1.226 1.278 1.304 1.304 1.340 1.340 1.349
8 A2g 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.349 1.391 1.420 1.423 1.449 1.461 1.461 1.479
14 Eg 17 B1g 11 A2u 10 B2g 4 A1u 28 Eu 28 Eu 20 A1g
1.486 1.504 1.525 1.525 1.565 1.613 1.617 1.620
10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g 5 B1u 12 A2u
1.632 1.632 1.642 1.650 1.650 1.650 1.688 1.695
30 Eu 30 Eu 19 B1g 10 A2g 31 Eu 31 Eu 11 B2g 15 Eg
1.695 1.704 1.816 1.816 1.836 1.836 1.847 1.853
15 Eg 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
1.853 1.868 1.870 1.877 1.885 1.885 1.891 1.900
17 Eg 11 B2u 6 B1u 12 B2g 33 Eu 33 Eu 13 A2u 24 A1g
1.906 1.919 1.933 1.934 1.956 1.962 1.992 2.003
20 B1g 25 A1g 5 A1u 11 A2g 21 B1g 14 A2u 13 B2g 18 Eg
2.003 2.035 2.035 2.056 2.064 2.074 2.074 2.101
18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu 34 Eu 35 Eu
2.101 2.114 2.143 2.169 2.169 2.183 2.183 2.192
35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 20 Eg 20 Eg 22 B1g
2.195 2.201 2.201 2.222 2.228 2.229 2.229 2.280
26 A1g 21 Eg 21 Eg 16 A2u 13 B2u 37 Eu 37 Eu 38 Eu
2.280 2.320 2.320 2.335 2.370 2.371 2.384 2.395
38 Eu 22 Eg 22 Eg 12 A2g 27 A1g 14 B2u 23 B1g 39 Eu
2.395 2.426 2.467 2.467 2.500 2.515 2.515 2.524
39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 23 Eg 23 Eg 15 B2g
2.524 2.545 2.572 2.572 2.578 2.592 2.619 2.629
13 A2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 28 A1g 24 B1g
2.632 2.683 2.788 2.799 2.803 2.817 2.840 2.840
14 A2g 16 B2g 25 B1g 17 B2g 29 A1g 15 A2g 42 Eu 42 Eu
2.851 2.851 2.852 2.911 2.920 2.971 2.971 2.996
43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.021 3.021 3.183 3.184 3.184 3.200 3.207 3.207
44 Eu 44 Eu 9 B1u 25 Eg 25 Eg 31 A1g 45 Eu 45 Eu
3.272 3.304 3.325 3.325 3.372 3.372 3.375 3.426
27 B1g 18 B2g 46 Eu 46 Eu 26 Eg 26 Eg 8 A1u 47 Eu
3.426 3.456 3.456 3.505 3.507 3.513 3.609 3.621
47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u
3.630 3.630 3.650 3.684 3.718 3.718 3.727 3.727
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu
3.738 3.770 3.837 3.931 3.935 3.935 3.991 3.991
29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
3.995 4.037 4.046 4.081 4.081 4.129 4.176 4.200
33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u
4.281 4.281 4.299 4.324 4.328 4.382 4.382 4.503
30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu 52 Eu 53 Eu
4.503 4.533 4.672 4.694 4.694 4.710 4.872 4.873
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
4.998 4.998 5.099 5.187 5.237 5.245 5.335 5.339
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
5.455 5.476 5.501 5.632 5.632 5.649 5.649 5.683
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
5.683 5.733 5.772 5.863 5.878 5.899 5.917 5.917
32 Eg 22 B2g 23 A2u 24 A2u 11 A1u 38 A1g 33 Eg 33 Eg
5.939 5.939 5.946 6.020 6.021 6.021 6.046 6.046
57 Eu 57 Eu 21 B2u 23 B2g 58 Eu 58 Eu 34 Eg 34 Eg
6.086 6.114 6.122 6.186 6.188 6.188 6.252 6.264
22 B2u 13 B1u 35 B1g 24 B2g 59 Eu 59 Eu 21 A2g 39 A1g
6.278 6.278 6.281 6.299 6.299 6.325 6.325 6.395
35 Eg 35 Eg 25 A2u 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g
6.430 6.443 6.460 6.460 6.489 6.573 6.573 6.581
14 B1u 23 B2u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.607 6.641 6.641 6.643 6.698 6.698 6.706 6.819
41 A1g 62 Eu 62 Eu 25 B2g 63 Eu 63 Eu 12 A1u 26 A2u
6.821 6.829 6.829 6.879 6.924 6.924 7.010 7.033
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.033 7.039 7.043 7.068 7.191 7.191 7.323 7.323
39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu
7.361 7.399 7.417 7.417 7.454 7.455 7.533 7.593
25 B2u 13 A1u 66 Eu 66 Eu 39 B1g 24 A2g 26 B2g 43 A1g
7.640 7.660 7.660 7.779 7.796 7.796 7.822 7.886
26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg
7.886 7.913 8.084 8.122 8.157 8.199 8.240 8.240
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.271 8.271 8.331 8.342 8.410 8.438 8.438 8.482
69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 43 Eg 45 A1g
8.493 8.520 8.601 8.601 8.742 8.742 8.808 8.835
42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
8.946 8.965 9.034 9.034 9.064 9.064 9.071 9.079
46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u
9.178 9.190 9.190 9.262 9.336 9.336 9.469 9.521
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
9.650 9.666 9.672 9.678 9.678 9.712 9.717 9.990
29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 28 A2g 29 B2g 75 Eu
9.990 10.132 10.132 10.216 10.216 10.310 10.385 10.539
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
10.634 10.807 10.807 11.058 11.125 11.270 11.270 12.136
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.201 12.789 12.789 13.669 24.711 24.870 24.898 24.898
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-9.918 -9.918 -9.918 -9.917 -0.786 -0.562 -0.562 -0.463
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.450 -0.342 -0.314 -0.314 -0.298
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.106 -0.106 -0.012 0.000 0.000 0.019 0.029 0.043
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 5 A1g
0.044 0.055 0.055 0.055 0.060 0.060 0.068 0.070
2 B2g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 6 A1g 4 B1g
0.079 0.079 0.103 0.117 0.134 0.142 0.142 0.147
6 Eu 6 Eu 2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu
0.147 0.160 0.167 0.170 0.191 0.191 0.196 0.196
8 Eu 3 A2u 3 B2g 5 B1g 9 Eu 9 Eu 1 B1u 8 A1g
0.205 0.205 0.216 0.224 0.241 0.241 0.246 0.253
3 Eg 3 Eg 6 B1g 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u
0.257 0.271 0.271 0.278 0.304 0.304 0.313 0.323
4 A2u 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 7 B1g
0.331 0.331 0.336 0.342 0.347 0.347 0.352 0.352
12 Eu 12 Eu 3 A2g 4 B2u 5 Eg 5 Eg 13 Eu 13 Eu
0.353 0.385 0.400 0.403 0.403 0.416 0.433 0.436
1 A1u 5 A2u 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g
0.443 0.462 0.462 0.469 0.492 0.492 0.529 0.535
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u
0.535 0.535 0.539 0.553 0.553 0.555 0.572 0.578
16 Eu 16 Eu 5 B2u 7 Eg 7 Eg 10 B1g 5 A2g 13 A1g
0.616 0.621 0.621 0.635 0.635 0.654 0.660 0.670
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u
0.691 0.691 0.695 0.719 0.719 0.719 0.725 0.727
18 Eu 18 Eu 15 A1g 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u
0.744 0.763 0.786 0.786 0.816 0.816 0.839 0.852
6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg
0.852 0.855 0.855 0.861 0.865 0.914 0.919 0.932
10 Eg 21 Eu 21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu
0.932 0.966 0.971 0.983 0.993 1.009 1.015 1.015
22 Eu 8 B2g 7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg
1.015 1.015 1.021 1.021 1.068 1.079 1.093 1.102
23 Eu 23 Eu 24 Eu 24 Eu 18 A1g 4 B1u 9 A2u 15 B1g
1.114 1.119 1.138 1.138 1.157 1.157 1.186 1.194
8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g
1.223 1.230 1.230 1.232 1.286 1.311 1.311 1.346
8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu
1.346 1.358 1.358 1.409 1.430 1.436 1.465 1.465
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu
1.465 1.482 1.495 1.509 1.530 1.530 1.566 1.615
28 Eu 20 A1g 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g
1.629 1.630 1.641 1.641 1.647 1.652 1.658 1.658
5 B1u 12 A2u 30 Eu 30 Eu 19 B1g 10 A2g 31 Eu 31 Eu
1.700 1.701 1.701 1.711 1.830 1.830 1.836 1.836
11 B2g 15 Eg 15 Eg 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu
1.850 1.863 1.863 1.882 1.883 1.884 1.887 1.887
23 A1g 17 Eg 17 Eg 12 B2g 6 B1u 11 B2u 33 Eu 33 Eu
1.894 1.911 1.915 1.931 1.939 1.940 1.960 1.983
13 A2u 24 A1g 20 B1g 25 A1g 11 A2g 5 A1u 21 B1g 14 A2u
1.993 2.017 2.017 2.059 2.059 2.068 2.069 2.092
13 B2g 18 Eg 18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu
2.092 2.112 2.112 2.128 2.159 2.177 2.177 2.201
34 Eu 35 Eu 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g
2.211 2.211 2.211 2.219 2.219 2.236 2.236 2.238
20 Eg 20 Eg 26 A1g 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
2.261 2.286 2.286 2.336 2.336 2.347 2.389 2.389
13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 27 A1g 14 B2u
2.408 2.409 2.409 2.440 2.485 2.485 2.522 2.530
23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 23 Eg
2.530 2.532 2.534 2.558 2.582 2.582 2.604 2.605
23 Eg 13 A2g 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u
2.630 2.635 2.641 2.693 2.800 2.805 2.808 2.822
28 A1g 14 A2g 24 B1g 16 B2g 25 B1g 17 B2g 29 A1g 15 A2g
2.851 2.851 2.860 2.860 2.870 2.919 2.937 2.983
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg
2.983 3.004 3.037 3.037 3.199 3.199 3.206 3.212
24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 31 A1g
3.219 3.219 3.298 3.308 3.332 3.332 3.391 3.398
45 Eu 45 Eu 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg
3.398 3.444 3.444 3.483 3.483 3.514 3.522 3.531
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
3.622 3.632 3.634 3.634 3.659 3.687 3.729 3.729
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
3.742 3.742 3.757 3.805 3.848 3.946 3.958 3.958
50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
4.004 4.007 4.007 4.052 4.076 4.087 4.087 4.147
33 A1g 29 Eg 29 Eg 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
4.193 4.218 4.299 4.299 4.304 4.329 4.355 4.386
34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu
4.386 4.508 4.508 4.535 4.689 4.709 4.709 4.737
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
4.876 4.883 5.008 5.008 5.107 5.193 5.259 5.273
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.352 5.370 5.470 5.497 5.537 5.661 5.661 5.681
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
5.681 5.713 5.713 5.750 5.814 5.892 5.906 5.928
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 24 A2u 11 A1u 38 A1g
5.951 5.951 5.966 5.966 5.987 6.022 6.050 6.050
57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu
6.081 6.081 6.127 6.143 6.149 6.218 6.222 6.222
34 Eg 34 Eg 22 B2u 13 B1u 35 B1g 24 B2g 59 Eu 59 Eu
6.277 6.283 6.297 6.301 6.301 6.317 6.317 6.342
21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
6.342 6.421 6.448 6.464 6.478 6.478 6.513 6.584
36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg
6.584 6.588 6.613 6.653 6.658 6.658 6.723 6.723
37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 63 Eu 63 Eu
6.732 6.839 6.850 6.857 6.857 6.905 6.948 6.948
12 A1u 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
7.042 7.046 7.068 7.068 7.081 7.108 7.226 7.226
38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
7.331 7.331 7.388 7.425 7.425 7.430 7.468 7.478
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g
7.533 7.601 7.662 7.662 7.663 7.799 7.799 7.807
26 B2g 43 A1g 67 Eu 67 Eu 26 B2u 68 Eu 68 Eu 14 A1u
7.840 7.912 7.912 7.933 8.084 8.127 8.156 8.201
15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g
8.245 8.245 8.273 8.273 8.339 8.352 8.443 8.464
42 Eg 42 Eg 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg
8.464 8.490 8.508 8.519 8.605 8.605 8.742 8.742
43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
8.808 8.836 8.949 8.968 9.037 9.037 9.065 9.065
16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg
9.072 9.090 9.183 9.192 9.192 9.278 9.341 9.341
27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
9.469 9.524 9.655 9.672 9.683 9.683 9.686 9.715
47 A1g 44 B1g 29 B2u 45 B1g 74 Eu 74 Eu 30 A2u 29 B2g
9.716 9.990 9.990 10.147 10.147 10.217 10.217 10.314
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.384 10.537 10.635 10.810 10.810 11.076 11.129 11.271
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.271 12.137 12.201 12.789 12.789 13.670 24.723 24.883
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
24.911 24.911
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.590669 0.494391
2 C -0.590669 0.494391
3 C -0.590669 0.494391
4 C -0.590669 0.494391
5 H 0.590669 0.005609
6 H 0.590669 0.005609
7 H 0.590669 0.005609
8 H 0.590669 0.005609
--------------------------------------------------------
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 -22.3764 XY 0.0000 YY -22.3764
XZ 0.0000 YZ -0.0000 ZZ -27.1579
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 -116.6811 XXXY 0.0000 XXYY -46.5953
XYYY 0.0000 YYYY -116.6811 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -31.4329 XYZZ -0.0000 YYZZ -31.4329
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2554
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1916:01:522021FriMar1916:01:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 269.73s(wall), 267.59s(cpu)
Fri Mar 19 16:01:52 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-BLYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_BLYP_avqz.inp CBD_sf_td_BLYP_avqz.log

49
D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/slurm-1157383.out Normal file
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ
input file: CBD_sf_td_BLYP_avqz.inp
output file: CBD_sf_td_BLYP_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem13555
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem13555
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem13555
workdir0: /mnt/beegfs/tmpdir/qchem13555
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem13555/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem13555.0 -- /mnt/beegfs/tmpdir/qchem13555.-1
rm -rf /mnt/beegfs/tmpdir/qchem13555

30
D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/CBD_sf_td_BLYP_avtz.inp Normal file
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$comment
SF-BLYP
$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 = BLYP
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

480
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Running Job 1 of 1 CBD_sf_td_BLYP_avtz.inp
qchem CBD_sf_td_BLYP_avtz.inp_13416.0 /mnt/beegfs/tmpdir/qchem13416/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_avtz.inp_13416.0 /mnt/beegfs/tmpdir/qchem13416/
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 Mar 19 15:57:22 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem13416//
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-BLYP
$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 = BLYP
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 = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total 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) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: B88 Correlation: LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.2955466501 1.18e-02
2 -154.5176689831 1.80e-03
3 -154.3195837676 2.82e-03
4 -154.6546880649 1.57e-04
5 -154.6556087621 3.45e-05
6 -154.6556514349 5.47e-06
7 -154.6556529845 9.23e-07
8 -154.6556530279 1.89e-07
9 -154.6556530097 3.41e-08
10 -154.6556530299 4.74e-09
11 -154.6556530117 1.47e-09
12 -154.6556530163 8.93e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 38.81s wall 39.00s
<S^2> = 2.003905564
SCF energy in the final basis set = -154.6556530163
Total energy in the final basis set = -154.6556530163
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 10 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.3201
Total energy for state 1: -154.60713863 au
<S**2> : 0.0087
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.3201
Total energy for state 2: -154.60713863 au
<S**2> : 1.0039
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3201
Total energy for state 3: -154.60713863 au
<S**2> : 1.0039
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.3201
Total energy for state 4: -154.60713863 au
<S**2> : 0.0087
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.8817
Total energy for state 5: -154.51300351 au
<S**2> : 1.0039
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 3.8817
Total energy for state 6: -154.51300351 au
<S**2> : 1.0039
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 4.2214
Total energy for state 7: -154.50052019 au
<S**2> : 1.0039
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 4.2214
Total energy for state 8: -154.50052019 au
<S**2> : 1.0039
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 4.2214
Total energy for state 9: -154.50052019 au
<S**2> : 1.0039
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 4.2214
Total energy for state 10: -154.50052019 au
<S**2> : 1.0039
S( 2) --> V( 2) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.28s
System time 0.00s
Wall time 0.65s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.928 -9.928 -9.928 -9.927 -0.804 -0.580 -0.580 -0.469
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.463 -0.352 -0.343 -0.320 -0.320 -0.154 -0.154
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.012 0.000 0.000 0.016 0.020 0.033 0.047 0.052
4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g
0.062 0.062 0.067 0.067 0.075 0.080 0.089 0.089
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
0.106 0.134 0.151 0.151 0.154 0.157 0.157 0.187
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.191 0.209 0.225 0.225 0.235 0.236 0.240 0.243
3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 1 B1u 2 A2g 8 A1g
0.244 0.244 0.293 0.296 0.296 0.296 0.306 0.306
3 Eg 3 Eg 3 B2u 4 Eg 4 Eg 9 A1g 10 Eu 10 Eu
0.332 0.359 0.359 0.362 0.363 0.376 0.376 0.379
10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu 12 Eu 3 A2g
0.397 0.410 0.413 0.413 0.423 0.459 0.464 0.464
4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 5 Eg 5 Eg
0.466 0.503 0.541 0.541 0.549 0.550 0.603 0.603
8 B1g 9 B1g 14 Eu 14 Eu 11 A1g 4 A2g 15 Eu 15 Eu
0.604 0.611 0.611 0.613 0.639 0.684 0.698 0.698
5 B2g 6 Eg 6 Eg 10 B1g 12 A1g 5 B2u 16 Eu 16 Eu
0.707 0.716 0.721 0.765 0.773 0.773 0.776 0.788
2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu
0.788 0.815 0.816 0.844 0.855 0.855 0.886 0.886
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
0.900 0.929 0.929 0.939 0.955 0.964 0.974 1.003
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
1.013 1.013 1.016 1.028 1.028 1.056 1.071 1.071
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
1.111 1.111 1.139 1.158 1.168 1.217 1.228 1.228
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
1.234 1.239 1.309 1.309 1.319 1.338 1.344 1.355
7 B2u 17 A1g 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
1.355 1.438 1.474 1.479 1.479 1.490 1.551 1.566
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.566 1.595 1.612 1.612 1.612 1.641 1.702 1.715
25 Eu 9 B2g 10 A2u 12 Eg 12 Eg 8 A2g 16 B1g 13 Eg
1.715 1.720 1.720 1.745 1.801 1.814 1.814 1.840
13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g
1.855 1.897 1.950 1.950 1.987 1.987 2.073 2.104
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
2.117 2.117 2.123 2.276 2.318 2.374 2.378 2.540
29 Eu 29 Eu 9 A2g 20 A1g 19 B1g 11 A2u 10 A2g 30 Eu
2.540 2.591 2.615 2.725 2.725 2.747 2.761 2.824
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
2.830 2.849 2.853 2.885 2.885 2.970 2.999 2.999
11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.095 3.095 3.130 3.152 3.163 3.173 3.173 3.176
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
3.210 3.224 3.224 3.332 3.370 3.370 3.400 3.405
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu
3.405 3.440 3.507 3.527 3.527 3.533 3.533 3.534
34 Eu 22 B1g 12 B2u 35 Eu 35 Eu 19 Eg 19 Eg 25 A1g
3.573 3.608 3.608 3.639 3.698 3.699 3.772 3.778
5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g 12 A2g 20 Eg
3.778 3.819 3.819 3.907 3.907 3.925 3.948 3.949
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u
4.068 4.150 4.150 4.162 4.162 4.228 4.229 4.238
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 14 B2u 25 B1g 13 A2g
4.345 4.345 4.380 4.446 4.572 4.572 4.593 4.645
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
4.663 4.666 4.714 4.740 4.740 4.927 4.932 5.062
16 A2u 15 B2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
5.103 5.103 5.209 5.209 5.342 5.423 5.465 5.465
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.527 5.771 5.817 5.817 6.003 6.427 6.427 6.663
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.159 13.984 14.743 16.139 16.139
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-9.921 -9.921 -9.921 -9.921 -0.787 -0.562 -0.562 -0.462
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.450 -0.342 -0.314 -0.314 -0.298
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.105 -0.105 -0.011 0.001 0.001 0.021 0.037 0.049
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 5 A1g
0.051 0.056 0.063 0.063 0.073 0.073 0.077 0.082
2 B2g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g
0.089 0.089 0.118 0.132 0.155 0.157 0.157 0.162
6 Eu 6 Eu 2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu
0.162 0.193 0.193 0.209 0.227 0.227 0.239 0.244
8 Eu 5 B1g 3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 2 A2g
0.246 0.246 0.249 0.249 0.299 0.303 0.303 0.305
8 A1g 1 B1u 3 Eg 3 Eg 9 A1g 4 Eg 4 Eg 3 B2u
0.313 0.313 0.332 0.360 0.360 0.371 0.375 0.382
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu
0.382 0.382 0.398 0.416 0.416 0.416 0.433 0.462
12 Eu 3 A2g 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u
0.474 0.474 0.475 0.503 0.542 0.542 0.551 0.552
5 Eg 5 Eg 8 B1g 9 B1g 14 Eu 14 Eu 11 A1g 4 A2g
0.606 0.606 0.606 0.620 0.625 0.625 0.646 0.698
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
0.700 0.700 0.724 0.729 0.732 0.766 0.779 0.779
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
0.782 0.791 0.791 0.819 0.827 0.851 0.866 0.866
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
0.899 0.899 0.909 0.938 0.938 0.939 0.959 0.977
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
0.979 1.003 1.016 1.016 1.023 1.043 1.043 1.066
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
1.082 1.082 1.114 1.114 1.155 1.162 1.172 1.223
10 Eg 10 Eg 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g
1.236 1.236 1.246 1.248 1.315 1.315 1.326 1.350
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
1.355 1.382 1.382 1.443 1.490 1.491 1.491 1.503
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.576 1.581 1.581 1.598 1.630 1.630 1.635 1.657
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g
1.718 1.724 1.724 1.736 1.736 1.761 1.807 1.830
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
1.830 1.849 1.870 1.905 1.968 1.968 1.993 1.993
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
2.094 2.124 2.127 2.127 2.138 2.304 2.330 2.383
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
2.407 2.556 2.556 2.598 2.627 2.766 2.766 2.772
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u
2.779 2.843 2.867 2.872 2.880 2.893 2.893 2.985
22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
3.019 3.019 3.122 3.122 3.140 3.154 3.185 3.196
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
3.197 3.197 3.233 3.251 3.251 3.346 3.393 3.393
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.414 3.420 3.420 3.470 3.539 3.547 3.547 3.550
24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 35 Eu 35 Eu 25 A1g
3.560 3.560 3.586 3.623 3.623 3.647 3.704 3.718
19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
3.803 3.808 3.808 3.821 3.821 3.913 3.913 3.938
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
3.975 3.985 4.090 4.154 4.154 4.179 4.179 4.239
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 13 A2g
4.240 4.265 4.367 4.367 4.390 4.453 4.580 4.580
25 B1g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.596 4.650 4.671 4.679 4.740 4.740 4.740 4.937
15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g
4.944 5.059 5.121 5.121 5.215 5.215 5.343 5.428
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.468 5.468 5.530 5.793 5.824 5.824 6.006 6.430
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.430 6.667 7.165 13.996 14.756 16.151 16.151
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.454483 0.523632
2 C -0.454483 0.523632
3 C -0.454483 0.523632
4 C -0.454483 0.523632
5 H 0.454483 -0.023632
6 H 0.454483 -0.023632
7 H 0.454483 -0.023632
8 H 0.454483 -0.023632
--------------------------------------------------------
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 -22.3797 XY -0.0000 YY -22.3797
XZ 0.0000 YZ 0.0000 ZZ -27.1934
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 -116.7038 XXXY -0.0000 XXYY -46.6097
XYYY -0.0000 YYYY -116.7038 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -31.4960 XYZZ -0.0000 YYZZ -31.4960
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.3750
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:58:052021FriMar1915:58:052021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 43.03s(wall), 39.98s(cpu)
Fri Mar 19 15:58:05 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/q_chem Normal file
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@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-BLYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_BLYP_avtz.inp CBD_sf_td_BLYP_avtz.log

49
D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/slurm-1157382.out Normal file
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@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ
input file: CBD_sf_td_BLYP_avtz.inp
output file: CBD_sf_td_BLYP_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem13416
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem13416
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem13416
workdir0: /mnt/beegfs/tmpdir/qchem13416
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem13416/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem13416.0 -- /mnt/beegfs/tmpdir/qchem13416.-1
rm -rf /mnt/beegfs/tmpdir/qchem13416

12
D4h/spin-flip/SF-TDDFT/functional.sh
View File

@ -42,8 +42,9 @@ 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 -n 8' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem
echo -e '#SBATCH --mem=20000' >> q_chem
echo -e "qchem CBD_sf_td_$1_6_31G_d.inp CBD_sf_td_$1_6_31G_d.log" >> q_chem
@ -87,8 +88,9 @@ echo '$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 -n 8' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem
echo -e '#SBATCH --mem=20000' >> q_chem
echo -e "qchem CBD_sf_td_$1_avdz.inp CBD_sf_td_$1_avdz.log" >> q_chem
@ -132,8 +134,9 @@ echo '$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 -n 8' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem
echo -e '#SBATCH --mem=20000' >> q_chem
echo -e "qchem CBD_sf_td_$1_avtz.inp CBD_sf_td_$1_avtz.log" >> q_chem
@ -177,8 +180,9 @@ echo '$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 -n 8' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem
echo -e '#SBATCH --mem=20000' >> q_chem
echo -e "qchem CBD_sf_td_$1_avqz.inp CBD_sf_td_$1_avqz.log" >> q_chem