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SF-TDDFT D4h

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EnzoMonino 2021-03-22 16:57:11 +01:00
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commit b4d0c86196
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31
D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.inp Normal file
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$comment
SF-BHHLYP
$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 = BHHLYP
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

404
D4h/spin-flip/SF-TDDFT/BHHLYP/6-31+G_d/CBD_sf_td_BHHLYP_6_31G_d.log Normal file
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Running Job 1 of 1 CBD_sf_td_BHHLYP_6_31G_d.inp
qchem CBD_sf_td_BHHLYP_6_31G_d.inp_31959.0 /mnt/beegfs/tmpdir/qchem31959/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_6_31G_d.inp_31959.0 /mnt/beegfs/tmpdir/qchem31959/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 14:44:21 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem31959//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 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 -155.6447401533 4.10e-02
2 -154.5441168557 2.69e-03
3 -154.5614424612 1.85e-03
4 -154.5734470201 2.68e-04
5 -154.5737393715 3.23e-05
6 -154.5737470446 1.21e-05
7 -154.5737485256 2.26e-06
8 -154.5737485797 2.80e-07
9 -154.5737485803 4.23e-08
10 -154.5737485804 4.33e-09
11 -154.5737485803 5.50e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 3.73s wall 4.00s
<S^2> = 2.007529609
SCF energy in the final basis set = -154.5737485803
Total energy in the final basis set = -154.5737485803
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 0.009027 0.001894
2 0 10 0.001571 0.000201
3 0 10 0.000349 0.000086
4 2 8 0.000083 0.000023
5 5 5 0.000027 0.000009
6 5 5 0.000011 0.000002
7 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.4734
Total energy for state 1: -154.55635062 au
<S**2> : 0.0418
S( 1) --> S( 1) amplitude = 0.6866 alpha
S( 2) --> S( 2) amplitude = 0.6866 alpha
Excited state 2: excitation energy (eV) = 0.5370
Total energy for state 2: -154.55401489 au
<S**2> : 2.0169
S( 1) --> S( 1) amplitude = -0.6927 alpha
S( 2) --> S( 2) amplitude = 0.6927 alpha
Excited state 3: excitation energy (eV) = 1.7788
Total energy for state 3: -154.50837944 au
<S**2> : 0.0179
S( 1) --> S( 2) amplitude = 0.7006 alpha
S( 2) --> S( 1) amplitude = -0.7006 alpha
Excited state 4: excitation energy (eV) = 1.9315
Total energy for state 4: -154.50276790 au
<S**2> : 0.0177
S( 1) --> S( 2) amplitude = 0.7010 alpha
S( 2) --> S( 1) amplitude = 0.7010 alpha
Excited state 5: excitation energy (eV) = 5.1324
Total energy for state 5: -154.38513649 au
<S**2> : 1.0119
S( 2) --> V( 1) amplitude = 0.9754 alpha
Excited state 6: excitation energy (eV) = 5.1324
Total energy for state 6: -154.38513649 au
<S**2> : 1.0119
S( 1) --> V( 1) amplitude = 0.9754 alpha
Excited state 7: excitation energy (eV) = 5.2455
Total energy for state 7: -154.38098021 au
<S**2> : 1.0141
S( 1) --> V( 2) amplitude = 0.6963 alpha
S( 2) --> V( 3) amplitude = 0.6963 alpha
Excited state 8: excitation energy (eV) = 5.2996
Total energy for state 8: -154.37899041 au
<S**2> : 1.0114
S( 1) --> V( 2) amplitude = 0.6972 alpha
S( 2) --> V( 3) amplitude = -0.6972 alpha
Excited state 9: excitation energy (eV) = 5.4315
Total energy for state 9: -154.37414285 au
<S**2> : 1.0095
S( 1) --> V( 3) amplitude = 0.6952 alpha
S( 2) --> V( 2) amplitude = 0.6952 alpha
Excited state 10: excitation energy (eV) = 5.4819
Total energy for state 10: -154.37229127 au
<S**2> : 1.0084
S( 1) --> V( 3) amplitude = -0.6964 alpha
S( 2) --> V( 2) amplitude = 0.6964 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 2.50s
System time 0.00s
Wall time 2.88s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.611 -10.611 -10.611 -10.610 -1.014 -0.753 -0.753 -0.605
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.604 -0.465 -0.465 -0.433 -0.433 -0.232 -0.232
3 A1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.044 0.047 0.047 0.068 0.077 0.085 0.098 0.113
4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g
0.122 0.122 0.131 0.131 0.183 0.188 0.200 0.200
2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu
0.235 0.255 0.275 0.275 0.310 0.352 0.352 0.397
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.657 0.661 0.750 0.751 0.765 0.765 0.790 0.790
3 B2g 6 B1g 7 A1g 3 A2u 3 Eg 3 Eg 9 Eu 9 Eu
0.815 0.885 0.916 0.970 0.970 0.988 1.090 1.112
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.112 1.303 1.319 1.319 1.376 1.395 1.609 1.609
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.709 1.727 1.957 2.075 2.083 2.083 2.274 2.274
10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.408 2.515 2.526 2.526 2.764 2.764 2.776 3.050
1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
3.174
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.603 -10.602 -10.602 -10.602 -0.984 -0.720 -0.720 -0.595
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.587 -0.453 -0.425 -0.425 -0.357
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.023 -0.023 0.043 0.046 0.046 0.068 0.088 0.097
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.115 0.123 0.129 0.129 0.136 0.136 0.186 0.202
5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu
0.202 0.237 0.243 0.257 0.293 0.293 0.320 0.355
6 Eu 4 B1g 2 B2u 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu
0.355 0.406 0.661 0.688 0.753 0.787 0.798 0.798
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.806 0.806 0.856 0.896 0.920 0.978 0.978 0.995
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
1.095 1.124 1.124 1.309 1.328 1.328 1.416 1.443
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.651 1.651 1.714 1.741 1.962 2.108 2.108 2.119
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
2.311 2.311 2.447 2.536 2.536 2.550 2.781 2.781
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
2.809 3.056 3.181
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.209942 0.532300
2 C -0.209942 0.532300
3 C -0.209942 0.532300
4 C -0.209942 0.532300
5 H 0.209942 -0.032300
6 H 0.209942 -0.032300
7 H 0.209942 -0.032300
8 H 0.209942 -0.032300
--------------------------------------------------------
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 -21.7579 XY -0.0000 YY -21.7579
XZ 0.0000 YZ 0.0000 ZZ -27.5661
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 -111.1925 XXXY 0.0000 XXYY -45.7260
XYYY -0.0000 YYYY -111.1925 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -31.4535 XYZZ 0.0000 YYZZ -31.4535
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.0266
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonMar2214:44:282021MonMar2214:44:282021\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: 6.92s(wall), 6.35s(cpu)
Mon Mar 22 14:44:28 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-BHHLYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_BHHLYP_6_31G_d.inp CBD_sf_td_BHHLYP_6_31G_d.log

49
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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/BHHLYP/6-31+G_d
input file: CBD_sf_td_BHHLYP_6_31G_d.inp
output file: CBD_sf_td_BHHLYP_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: qchem31959
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem31959
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem31959
workdir0: /mnt/beegfs/tmpdir/qchem31959
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem31959/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem31959.0 -- /mnt/beegfs/tmpdir/qchem31959.-1
rm -rf /mnt/beegfs/tmpdir/qchem31959

30
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$comment
SF-BHHLYP
$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 = BHHLYP
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

430
D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/CBD_sf_td_BHHLYP_avdz.log Normal file
View File

@ -0,0 +1,430 @@
Running Job 1 of 1 CBD_sf_td_BHHLYP_avdz.inp
qchem CBD_sf_td_BHHLYP_avdz.inp_31648.0 /mnt/beegfs/tmpdir/qchem31648/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avdz.inp_31648.0 /mnt/beegfs/tmpdir/qchem31648/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 14:44:19 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem31648//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 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 -155.6828493180 2.66e-02
2 -154.5465720423 2.02e-03
3 -154.5650192166 1.54e-03
4 -154.5864117372 1.65e-04
5 -154.5866993430 2.05e-05
6 -154.5867068415 7.86e-06
7 -154.5867084761 1.44e-06
8 -154.5867085317 1.60e-07
9 -154.5867085358 2.66e-08
10 -154.5867085373 2.98e-09
11 -154.5867085369 3.75e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 8.95s wall 9.00s
<S^2> = 2.007951543
SCF energy in the final basis set = -154.5867085369
Total energy in the final basis set = -154.5867085369
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 0.006483 0.001429
2 0 10 0.001091 0.000146
3 0 10 0.000236 0.000036
4 2 8 0.000049 0.000012
5 5 5 0.000015 0.000005
6 9 1 0.000007 0.000002
7 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.4759
Total energy for state 1: -154.56921916 au
<S**2> : 0.0421
S( 1) --> S( 1) amplitude = 0.6874 alpha
S( 2) --> S( 2) amplitude = 0.6874 alpha
Excited state 2: excitation energy (eV) = 0.5269
Total energy for state 2: -154.56734525 au
<S**2> : 2.0182
S( 1) --> S( 1) amplitude = -0.6934 alpha
S( 2) --> S( 2) amplitude = 0.6934 alpha
Excited state 3: excitation energy (eV) = 1.7364
Total energy for state 3: -154.52289800 au
<S**2> : 0.0200
S( 1) --> S( 2) amplitude = 0.7003 alpha
S( 2) --> S( 1) amplitude = -0.7003 alpha
Excited state 4: excitation energy (eV) = 1.9131
Total energy for state 4: -154.51640467 au
<S**2> : 0.0175
S( 1) --> S( 2) amplitude = 0.7012 alpha
S( 2) --> S( 1) amplitude = 0.7012 alpha
Excited state 5: excitation energy (eV) = 4.7042
Total energy for state 5: -154.41383204 au
<S**2> : 1.0105
S( 2) --> V( 1) amplitude = 0.9742 alpha
S( 2) --> V( 16) amplitude = 0.1871 alpha
Excited state 6: excitation energy (eV) = 4.7042
Total energy for state 6: -154.41383204 au
<S**2> : 1.0105
S( 1) --> V( 1) amplitude = 0.9742 alpha
S( 1) --> V( 16) amplitude = 0.1871 alpha
Excited state 7: excitation energy (eV) = 5.0327
Total energy for state 7: -154.40175905 au
<S**2> : 1.0131
S( 1) --> V( 2) amplitude = -0.6766 alpha
S( 1) --> V( 8) amplitude = 0.1632 alpha
S( 2) --> V( 3) amplitude = 0.6766 alpha
S( 2) --> V( 9) amplitude = 0.1632 alpha
Excited state 8: excitation energy (eV) = 5.0786
Total energy for state 8: -154.40007173 au
<S**2> : 1.0108
S( 1) --> V( 2) amplitude = 0.6797 alpha
S( 2) --> V( 3) amplitude = 0.6797 alpha
Excited state 9: excitation energy (eV) = 5.1846
Total energy for state 9: -154.39617880 au
<S**2> : 1.0094
S( 1) --> V( 3) amplitude = 0.6803 alpha
S( 1) --> V( 9) amplitude = 0.1743 alpha
S( 2) --> V( 2) amplitude = -0.6803 alpha
S( 2) --> V( 8) amplitude = 0.1743 alpha
Excited state 10: excitation energy (eV) = 5.2257
Total energy for state 10: -154.39466633 au
<S**2> : 1.0085
S( 1) --> V( 3) amplitude = 0.6834 alpha
S( 1) --> V( 9) amplitude = 0.1598 alpha
S( 2) --> V( 2) amplitude = 0.6834 alpha
S( 2) --> V( 8) amplitude = -0.1598 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 14.85s
System time 0.00s
Wall time 15.55s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.614 -10.614 -10.614 -10.613 -1.014 -0.753 -0.753 -0.604
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233
3 A1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.014 0.024 0.024 0.042 0.073 0.075 0.089 0.095
4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g
0.101 0.101 0.110 0.110 0.123 0.133 0.133 0.135
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.162 0.171 0.212 0.212 0.240 0.249 0.249 0.286
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.304 0.312 0.341 0.342 0.342 0.350 0.381 0.381
6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 3 Eg 3 Eg
0.390 0.391 0.440 0.457 0.466 0.466 0.509 0.509
8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
0.530 0.530 0.532 0.544 0.557 0.573 0.573 0.601
4 Eg 4 Eg 3 A2g 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
0.637 0.640 0.664 0.664 0.687 0.750 0.750 0.752
8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 1 A1u
0.757 0.778 0.906 0.906 0.916 0.918 0.918 0.939
9 B1g 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g
0.977 0.977 1.052 1.154 1.179 1.210 1.246 1.273
15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.319 1.358 1.358 1.415 1.475 1.475 1.476 1.560
6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g
1.571 1.573 1.573 1.582 1.688 1.688 1.701 1.701
12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
1.753 1.855 1.872 1.872 1.963 2.038 2.074 2.101
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.101 2.117 2.140 2.140 2.188 2.435 2.519 2.540
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.540 2.553 2.631 2.631 2.822 3.261 3.450 3.450
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.215
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.606 -10.605 -10.605 -10.605 -0.985 -0.720 -0.720 -0.594
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.586 -0.454 -0.424 -0.424 -0.360
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.026 -0.026 0.013 0.024 0.024 0.042 0.078 0.088
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.096 0.101 0.101 0.117 0.122 0.122 0.125 0.133
5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu
0.133 0.135 0.169 0.214 0.214 0.214 0.242 0.259
6 Eu 6 A1g 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.259 0.291 0.308 0.317 0.344 0.344 0.345 0.349
8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g
0.387 0.387 0.396 0.410 0.456 0.458 0.474 0.474
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
0.512 0.512 0.536 0.545 0.545 0.545 0.577 0.580
11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu
0.580 0.609 0.638 0.640 0.667 0.667 0.721 0.754
12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u
0.760 0.766 0.766 0.800 0.908 0.908 0.918 0.942
9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg
0.942 0.954 0.980 0.980 1.059 1.156 1.180 1.220
6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
1.263 1.306 1.336 1.361 1.361 1.424 1.477 1.486
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
1.486 1.570 1.576 1.588 1.594 1.594 1.708 1.708
17 Eu 12 B1g 14 A1g 5 A2g 7 Eg 7 Eg 18 Eu 18 Eu
1.725 1.725 1.768 1.863 1.875 1.875 1.963 2.062
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.104 2.104 2.106 2.134 2.157 2.157 2.191 2.437
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.539 2.544 2.544 2.555 2.642 2.642 2.825 3.271
7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
3.461 3.461 4.224
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.384115 0.562337
2 C 0.384115 0.562337
3 C 0.384115 0.562337
4 C 0.384115 0.562337
5 H -0.384115 -0.062337
6 H -0.384115 -0.062337
7 H -0.384115 -0.062337
8 H -0.384115 -0.062337
--------------------------------------------------------
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 -21.8233 XY -0.0000 YY -21.8233
XZ -0.0000 YZ -0.0000 ZZ -27.3325
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 -110.5270 XXXY 0.0000 XXYY -46.2118
XYYY -0.0000 YYYY -110.5270 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.7624 XYZZ -0.0000 YYZZ -30.7624
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.2064
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2214:44:442021MonMar2214:44:442021\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: 24.94s(wall), 23.98s(cpu)
Mon Mar 22 14:44:44 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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

49
D4h/spin-flip/SF-TDDFT/BHHLYP/AVDZ/slurm-1157647.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/BHHLYP/AVDZ
input file: CBD_sf_td_BHHLYP_avdz.inp
output file: CBD_sf_td_BHHLYP_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: qchem31648
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem31648
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem31648
workdir0: /mnt/beegfs/tmpdir/qchem31648
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem31648/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem31648.0 -- /mnt/beegfs/tmpdir/qchem31648.-1
rm -rf /mnt/beegfs/tmpdir/qchem31648

30
D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.inp Normal file
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@ -0,0 +1,30 @@
$comment
SF-BHHLYP
$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 = BHHLYP
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

622
D4h/spin-flip/SF-TDDFT/BHHLYP/AVQZ/CBD_sf_td_BHHLYP_avqz.log Normal file
View File

@ -0,0 +1,622 @@
Running Job 1 of 1 CBD_sf_td_BHHLYP_avqz.inp
qchem CBD_sf_td_BHHLYP_avqz.inp_31967.0 /mnt/beegfs/tmpdir/qchem31967/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avqz.inp_31967.0 /mnt/beegfs/tmpdir/qchem31967/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 14:44:21 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem31967//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 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 -155.6962891349 6.83e-03
2 -154.5914247926 5.53e-04
3 -154.6100329687 4.29e-04
4 -154.6338049546 4.92e-05
5 -154.6341525705 6.41e-06
6 -154.6341612518 2.19e-06
7 -154.6341630458 5.25e-07
8 -154.6341631583 6.64e-08
9 -154.6341631598 1.00e-08
10 -154.6341631583 1.25e-09
11 -154.6341631592 1.95e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 809.99s wall 811.00s
<S^2> = 2.008584864
SCF energy in the final basis set = -154.6341631592
Total energy in the final basis set = -154.6341631592
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 0.003135 0.000706
2 0 10 0.000563 0.000073
3 0 10 0.000124 0.000019
4 3 7 0.000027 0.000005
5 8 2 0.000009 0.000003
6 10 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.4975
Total energy for state 1: -154.61588194 au
<S**2> : 0.0429
S( 1) --> S( 1) amplitude = 0.6863 alpha
S( 2) --> S( 2) amplitude = 0.6863 alpha
Excited state 2: excitation energy (eV) = 0.5431
Total energy for state 2: -154.61420507 au
<S**2> : 2.0196
S( 1) --> S( 1) amplitude = -0.6922 alpha
S( 2) --> S( 2) amplitude = 0.6922 alpha
Excited state 3: excitation energy (eV) = 1.7476
Total energy for state 3: -154.56994105 au
<S**2> : 0.0209
S( 1) --> S( 2) amplitude = 0.6992 alpha
S( 2) --> S( 1) amplitude = -0.6992 alpha
Excited state 4: excitation energy (eV) = 1.9300
Total energy for state 4: -154.56323746 au
<S**2> : 0.0183
S( 1) --> S( 2) amplitude = 0.7002 alpha
S( 2) --> S( 1) amplitude = 0.7002 alpha
Excited state 5: excitation energy (eV) = 4.6864
Total energy for state 5: -154.46193997 au
<S**2> : 1.0110
S( 2) --> V( 1) amplitude = 0.9566 alpha
S( 2) --> V( 12) amplitude = 0.2463 alpha
Excited state 6: excitation energy (eV) = 4.6864
Total energy for state 6: -154.46193997 au
<S**2> : 1.0110
S( 1) --> V( 1) amplitude = 0.9566 alpha
S( 1) --> V( 12) amplitude = 0.2463 alpha
Excited state 7: excitation energy (eV) = 5.0139
Total energy for state 7: -154.44990467 au
<S**2> : 1.0134
S( 1) --> V( 2) amplitude = 0.6552 alpha
S( 1) --> V( 8) amplitude = 0.2350 alpha
S( 2) --> V( 3) amplitude = 0.6552 alpha
S( 2) --> V( 9) amplitude = -0.2350 alpha
Excited state 8: excitation energy (eV) = 5.0579
Total energy for state 8: -154.44829029 au
<S**2> : 1.0112
S( 1) --> V( 2) amplitude = 0.6598 alpha
S( 1) --> V( 8) amplitude = 0.2221 alpha
S( 2) --> V( 3) amplitude = -0.6598 alpha
S( 2) --> V( 9) amplitude = 0.2221 alpha
Excited state 9: excitation energy (eV) = 5.1543
Total energy for state 9: -154.44474785 au
<S**2> : 1.0099
S( 1) --> V( 3) amplitude = 0.6638 alpha
S( 1) --> V( 9) amplitude = -0.2253 alpha
S( 2) --> V( 2) amplitude = 0.6638 alpha
S( 2) --> V( 8) amplitude = 0.2253 alpha
Excited state 10: excitation energy (eV) = 5.1933
Total energy for state 10: -154.44331360 au
<S**2> : 1.0091
S( 1) --> V( 3) amplitude = -0.6681 alpha
S( 1) --> V( 9) amplitude = 0.2123 alpha
S( 2) --> V( 2) amplitude = 0.6681 alpha
S( 2) --> V( 8) amplitude = 0.2123 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 4231.27s
System time 0.00s
Wall time 4239.24s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.603 -10.602 -10.602 -10.601 -1.011 -0.751 -0.751 -0.603
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.009 0.018 0.018 0.034 0.051 0.065 0.070 0.071
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 1 B2u 5 A1g
0.074 0.074 0.075 0.075 0.091 0.093 0.099 0.099
5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu
0.115 0.130 0.169 0.169 0.174 0.180 0.180 0.190
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
0.199 0.202 0.226 0.227 0.231 0.231 0.232 0.232
3 B2g 5 B1g 8 A1g 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg
0.237 0.268 0.268 0.272 0.280 0.283 0.299 0.318
6 B1g 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 4 A2u 10 Eu
0.318 0.322 0.338 0.338 0.339 0.360 0.360 0.364
10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 4 B2u
0.371 0.377 0.377 0.380 0.384 0.384 0.409 0.426
7 B1g 5 Eg 5 Eg 1 A1u 13 Eu 13 Eu 3 A2g 5 A2u
0.430 0.447 0.447 0.456 0.457 0.465 0.487 0.506
8 B1g 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g 5 B2g 15 Eu
0.506 0.517 0.531 0.531 0.581 0.584 0.588 0.605
15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u 5 B2u 16 Eu
0.605 0.606 0.606 0.613 0.626 0.642 0.669 0.674
16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu
0.674 0.683 0.683 0.703 0.716 0.731 0.738 0.738
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu
0.743 0.772 0.772 0.774 0.778 0.786 0.789 0.815
15 A1g 19 Eu 19 Eu 3 B1u 7 B2g 12 B1g 6 B2u 2 A1u
0.852 0.852 0.869 0.869 0.898 0.901 0.901 0.905
20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 21 Eu 21 Eu 10 Eg
0.905 0.930 0.958 0.966 0.971 0.989 0.989 1.039
10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu 22 Eu 8 B2g
1.044 1.049 1.053 1.057 1.082 1.082 1.083 1.083
17 A1g 7 A2g 3 A1u 7 B2u 23 Eu 23 Eu 11 Eg 11 Eg
1.098 1.098 1.141 1.152 1.166 1.170 1.171 1.200
24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 15 B1g 8 B2u 10 A2u
1.203 1.203 1.223 1.223 1.263 1.265 1.276 1.299
25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 8 A2g 13 Eg
1.299 1.309 1.348 1.391 1.391 1.422 1.422 1.434
13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.434 1.489 1.510 1.525 1.539 1.539 1.541 1.557
14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu 4 A1u 20 A1g
1.567 1.616 1.616 1.639 1.651 1.686 1.712 1.729
10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u
1.733 1.733 1.734 1.738 1.746 1.746 1.780 1.780
30 Eu 30 Eu 19 B1g 10 A2g 31 Eu 31 Eu 15 Eg 15 Eg
1.807 1.832 1.914 1.914 1.920 1.920 1.928 1.939
11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 17 Eg
1.939 1.968 1.975 1.977 1.984 1.996 1.996 2.000
17 Eg 12 B2g 11 B2u 13 A2u 6 B1u 33 Eu 33 Eu 20 B1g
2.008 2.012 2.017 2.030 2.044 2.088 2.102 2.102
24 A1g 11 A2g 5 A1u 25 A1g 21 B1g 14 A2u 18 Eg 18 Eg
2.107 2.137 2.166 2.166 2.177 2.186 2.186 2.211
13 B2g 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu 34 Eu 35 Eu
2.211 2.236 2.259 2.259 2.276 2.297 2.308 2.308
35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g 20 Eg 20 Eg
2.312 2.322 2.322 2.325 2.325 2.327 2.359 2.407
26 A1g 37 Eu 37 Eu 21 Eg 21 Eg 16 A2u 13 B2u 38 Eu
2.407 2.431 2.432 2.432 2.487 2.512 2.514 2.524
38 Eu 12 A2g 22 Eg 22 Eg 14 B2u 27 A1g 23 B1g 39 Eu
2.524 2.548 2.583 2.583 2.621 2.622 2.644 2.644
39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u 23 Eg 23 Eg
2.659 2.660 2.710 2.716 2.716 2.736 2.738 2.754
15 B2u 15 B2g 7 A1u 41 Eu 41 Eu 17 A2u 24 B1g 28 A1g
2.764 2.782 2.930 2.933 2.938 2.959 2.964 2.964
14 A2g 16 B2g 15 A2g 29 A1g 25 B1g 17 B2g 42 Eu 42 Eu
2.983 2.983 2.984 3.049 3.061 3.101 3.101 3.119
43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.157 3.157 3.328 3.328 3.331 3.339 3.339 3.355
44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g
3.411 3.466 3.492 3.492 3.502 3.530 3.530 3.582
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
3.582 3.617 3.617 3.643 3.644 3.655 3.749 3.767
47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u
3.800 3.800 3.826 3.832 3.870 3.870 3.889 3.894
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 29 B1g 50 Eu
3.894 3.952 3.999 4.078 4.091 4.091 4.132 4.132
50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
4.163 4.213 4.215 4.253 4.253 4.298 4.338 4.357
33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 10 A1u 34 A1g
4.444 4.444 4.482 4.487 4.513 4.546 4.546 4.688
30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu
4.688 4.700 4.830 4.879 4.879 4.887 5.025 5.058
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
5.166 5.166 5.270 5.362 5.438 5.448 5.537 5.545
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
5.662 5.690 5.715 5.837 5.837 5.859 5.859 5.897
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
5.897 5.952 6.006 6.084 6.119 6.122 6.154 6.154
32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 24 A2u 57 Eu 57 Eu
6.165 6.165 6.168 6.222 6.222 6.250 6.272 6.272
33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
6.328 6.333 6.367 6.414 6.414 6.420 6.453 6.483
35 B1g 13 B1u 22 B2u 59 Eu 59 Eu 24 B2g 21 A2g 25 A2u
6.483 6.496 6.496 6.522 6.522 6.532 6.532 6.622
39 A1g 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 23 B2u
6.622 6.664 6.685 6.685 6.729 6.767 6.767 6.798
36 B1g 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.830 6.833 6.839 6.839 6.915 6.936 6.936 7.026
41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u
7.046 7.057 7.057 7.097 7.144 7.144 7.244 7.281
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.281 7.290 7.293 7.300 7.432 7.432 7.557 7.557
39 Eg 27 A2u 42 A1g 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu
7.575 7.642 7.646 7.646 7.699 7.708 7.780 7.809
25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g
7.876 7.897 7.897 8.001 8.033 8.037 8.037 8.112
26 B2u 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu 68 Eu 41 Eg
8.112 8.116 8.306 8.326 8.368 8.405 8.439 8.439
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.514 8.514 8.549 8.568 8.652 8.668 8.668 8.723
69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 42 B1g
8.737 8.766 8.809 8.809 8.950 8.950 9.018 9.045
45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
9.183 9.216 9.274 9.276 9.276 9.283 9.283 9.288
46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 72 Eu 72 Eu 15 A1u
9.405 9.409 9.409 9.493 9.563 9.563 9.724 9.762
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
9.877 9.900 9.911 9.951 9.951 9.958 9.993 10.235
29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu
10.235 10.374 10.374 10.497 10.497 10.551 10.626 10.779
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
10.930 11.057 11.057 11.301 11.401 11.525 11.525 12.383
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.516 13.106 13.106 13.979 25.388 25.553 25.579 25.579
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.594 -10.594 -10.594 -10.593 -0.982 -0.719 -0.719 -0.594
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.585 -0.454 -0.424 -0.424 -0.360
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.026 -0.026 0.008 0.017 0.017 0.034 0.052 0.063
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.070 0.074 0.074 0.080 0.080 0.091 0.093 0.094
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 1 B2u
0.098 0.098 0.129 0.169 0.169 0.171 0.176 0.183
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.183 0.191 0.198 0.206 0.225 0.230 0.232 0.232
8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 1 B1u 9 Eu 9 Eu
0.236 0.242 0.242 0.268 0.268 0.272 0.280 0.303
6 B1g 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 4 A2u
0.307 0.322 0.322 0.322 0.337 0.344 0.344 0.360
3 B2u 10 A1g 10 Eu 10 Eu 4 B2g 11 Eu 11 Eu 12 Eu
0.360 0.364 0.377 0.377 0.377 0.383 0.386 0.386
12 Eu 4 B2u 5 Eg 5 Eg 1 A1u 7 B1g 13 Eu 13 Eu
0.413 0.432 0.433 0.447 0.447 0.454 0.456 0.465
3 A2g 8 B1g 5 A2u 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g
0.486 0.508 0.508 0.518 0.543 0.543 0.585 0.605
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u
0.605 0.609 0.609 0.610 0.610 0.623 0.627 0.645
5 B2u 16 Eu 16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g
0.670 0.674 0.674 0.684 0.684 0.708 0.719 0.740
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u
0.742 0.743 0.743 0.772 0.772 0.776 0.777 0.791
15 A1g 18 Eu 18 Eu 19 Eu 19 Eu 3 B1u 7 B2g 6 B2u
0.792 0.815 0.852 0.852 0.878 0.878 0.900 0.900
12 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
0.906 0.906 0.906 0.932 0.956 0.964 0.982 0.989
8 A2u 10 Eg 10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu
0.989 1.039 1.047 1.050 1.053 1.064 1.085 1.085
22 Eu 8 B2g 17 A1g 7 A2g 3 A1u 7 B2u 23 Eu 23 Eu
1.099 1.099 1.101 1.101 1.152 1.154 1.169 1.169
24 Eu 24 Eu 11 Eg 11 Eg 4 B1u 18 A1g 15 B1g 9 A2u
1.180 1.209 1.209 1.213 1.227 1.227 1.263 1.272
8 B2u 25 Eu 25 Eu 10 A2u 12 Eg 12 Eg 9 B2g 19 A1g
1.277 1.309 1.309 1.312 1.351 1.395 1.395 1.423
8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu
1.423 1.439 1.439 1.496 1.512 1.539 1.539 1.539
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu
1.551 1.558 1.570 1.618 1.618 1.642 1.649 1.685
4 A1u 20 A1g 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g
1.719 1.735 1.735 1.735 1.736 1.738 1.752 1.752
5 B1u 30 Eu 30 Eu 19 B1g 12 A2u 10 A2g 31 Eu 31 Eu
1.782 1.782 1.815 1.836 1.913 1.913 1.929 1.929
15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg
1.930 1.943 1.943 1.970 1.978 1.985 1.992 1.997
23 A1g 17 Eg 17 Eg 12 B2g 13 A2u 11 B2u 6 B1u 33 Eu
1.997 2.002 2.012 2.015 2.021 2.033 2.047 2.102
33 Eu 20 B1g 11 A2g 24 A1g 5 A1u 25 A1g 21 B1g 14 A2u
2.106 2.111 2.111 2.139 2.181 2.185 2.185 2.195
13 B2g 18 Eg 18 Eg 12 B2u 14 B2g 19 Eg 19 Eg 34 Eu
2.195 2.217 2.217 2.248 2.260 2.260 2.287 2.301
34 Eu 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g
2.319 2.327 2.327 2.327 2.327 2.336 2.336 2.336
26 A1g 20 Eg 20 Eg 37 Eu 37 Eu 16 A2u 21 Eg 21 Eg
2.381 2.411 2.411 2.435 2.439 2.439 2.499 2.526
13 B2u 38 Eu 38 Eu 12 A2g 22 Eg 22 Eg 14 B2u 27 A1g
2.528 2.530 2.530 2.555 2.593 2.593 2.626 2.634
23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u
2.652 2.652 2.665 2.665 2.723 2.723 2.725 2.742
23 Eg 23 Eg 15 B2u 15 B2g 41 Eu 41 Eu 7 A1u 24 B1g
2.744 2.761 2.765 2.785 2.931 2.935 2.944 2.962
17 A2u 28 A1g 14 A2g 16 B2g 15 A2g 29 A1g 25 B1g 17 B2g
2.968 2.968 2.987 2.987 2.992 3.053 3.072 3.107
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg
3.107 3.122 3.165 3.165 3.337 3.337 3.344 3.344
24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 45 Eu 45 Eu
3.345 3.361 3.424 3.469 3.496 3.496 3.508 3.546
9 B1u 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg
3.546 3.591 3.591 3.633 3.633 3.646 3.652 3.664
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
3.756 3.773 3.802 3.802 3.830 3.833 3.877 3.877
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
3.898 3.899 3.899 3.974 4.005 4.086 4.104 4.104
29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
4.139 4.139 4.169 4.221 4.228 4.256 4.256 4.308
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
4.348 4.365 4.453 4.453 4.486 4.500 4.516 4.548
10 A1u 34 A1g 30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu
4.548 4.690 4.690 4.700 4.838 4.888 4.888 4.902
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
5.026 5.061 5.170 5.170 5.275 5.364 5.449 5.464
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.545 5.562 5.671 5.702 5.736 5.854 5.854 5.875
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
5.875 5.912 5.912 5.963 6.029 6.098 6.135 6.145
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 24 A2u
6.161 6.161 6.188 6.188 6.190 6.238 6.238 6.252
57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g
6.297 6.297 6.342 6.348 6.395 6.434 6.434 6.436
34 Eg 34 Eg 35 B1g 13 B1u 22 B2u 59 Eu 59 Eu 24 B2g
6.466 6.491 6.494 6.506 6.506 6.531 6.531 6.544
21 A2g 25 A2u 39 A1g 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
6.544 6.625 6.637 6.684 6.694 6.694 6.742 6.773
36 Eg 23 B2u 36 B1g 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg
6.773 6.802 6.833 6.839 6.850 6.850 6.928 6.950
37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu
6.950 7.038 7.063 7.073 7.073 7.110 7.157 7.157
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
7.261 7.296 7.301 7.301 7.313 7.321 7.451 7.451
38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
7.561 7.561 7.588 7.650 7.650 7.660 7.710 7.715
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 24 A2g 39 B1g
7.779 7.813 7.890 7.898 7.898 8.015 8.037 8.037
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu
8.042 8.125 8.126 8.126 8.306 8.327 8.367 8.405
15 B1u 40 B1g 41 Eg 41 Eg 27 B2g 28 A2u 44 A1g 25 A2g
8.441 8.441 8.515 8.515 8.552 8.572 8.672 8.682
42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg
8.682 8.730 8.741 8.766 8.810 8.810 8.949 8.949
43 Eg 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
9.017 9.044 9.184 9.217 9.273 9.275 9.275 9.284
16 B1u 43 B1g 46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 72 Eu
9.284 9.292 9.406 9.409 9.409 9.502 9.565 9.565
72 Eu 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
9.723 9.763 9.879 9.902 9.918 9.952 9.952 9.956
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g
9.995 10.234 10.234 10.382 10.382 10.497 10.497 10.552
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.625 10.778 10.929 11.058 11.058 11.310 11.402 11.526
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.526 12.383 12.514 13.105 13.105 13.978 25.396 25.561
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
25.587 25.587
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.618523 0.515948
2 C -0.618523 0.515948
3 C -0.618523 0.515948
4 C -0.618523 0.515948
5 H 0.618523 -0.015948
6 H 0.618523 -0.015948
7 H 0.618523 -0.015948
8 H 0.618523 -0.015948
--------------------------------------------------------
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 -21.7563 XY 0.0000 YY -21.7563
XZ 0.0000 YZ -0.0000 ZZ -27.2531
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 -109.9910 XXXY 0.0000 XXYY -45.6264
XYYY 0.0000 YYYY -109.9910 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -30.7029 XYZZ -0.0000 YYZZ -30.7029
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.6254
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2216:08:372021MonMar2216:08:372021\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: 5056.14s(wall), 5046.68s(cpu)
Mon Mar 22 16:08:37 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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

49
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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/BHHLYP/AVQZ
input file: CBD_sf_td_BHHLYP_avqz.inp
output file: CBD_sf_td_BHHLYP_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: qchem31967
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem31967
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem31967
workdir0: /mnt/beegfs/tmpdir/qchem31967
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem31967/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem31967.0 -- /mnt/beegfs/tmpdir/qchem31967.-1
rm -rf /mnt/beegfs/tmpdir/qchem31967

30
D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/CBD_sf_td_BHHLYP_avtz.inp Normal file
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$comment
SF-BHHLYP
$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 = BHHLYP
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

506
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Running Job 1 of 1 CBD_sf_td_BHHLYP_avtz.inp
qchem CBD_sf_td_BHHLYP_avtz.inp_31823.0 /mnt/beegfs/tmpdir/qchem31823/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avtz.inp_31823.0 /mnt/beegfs/tmpdir/qchem31823/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 14:44:20 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem31823//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 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 -155.6908640642 1.24e-02
2 -154.5818805908 9.99e-04
3 -154.6004332601 7.77e-04
4 -154.6241191463 8.59e-05
5 -154.6244504833 1.11e-05
6 -154.6244587132 3.91e-06
7 -154.6244604173 9.05e-07
8 -154.6244605551 1.09e-07
9 -154.6244604832 1.75e-08
10 -154.6244605583 6.44e-09
11 -154.6244605218 1.98e-09
12 -154.6244605851 2.07e-09
13 -154.6244605646 6.04e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 80.97s wall 81.00s
<S^2> = 2.008535358
SCF energy in the final basis set = -154.6244605646
Total energy in the final basis set = -154.6244605646
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 0.004300 0.000959
2 0 10 0.000750 0.000099
3 0 10 0.000166 0.000025
4 2 8 0.000037 0.000007
5 6 4 0.000011 0.000004
6 9 1 0.000005 0.000001
7 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) = 0.4955
Total energy for state 1: -154.60625180 au
<S**2> : 0.0428
S( 1) --> S( 1) amplitude = 0.6869 alpha
S( 2) --> S( 2) amplitude = 0.6869 alpha
Excited state 2: excitation energy (eV) = 0.5409
Total energy for state 2: -154.60458177 au
<S**2> : 2.0195
S( 1) --> S( 1) amplitude = -0.6928 alpha
S( 2) --> S( 2) amplitude = 0.6928 alpha
Excited state 3: excitation energy (eV) = 1.7447
Total energy for state 3: -154.56034381 au
<S**2> : 0.0208
S( 1) --> S( 2) amplitude = 0.6996 alpha
S( 2) --> S( 1) amplitude = -0.6996 alpha
Excited state 4: excitation energy (eV) = 1.9269
Total energy for state 4: -154.55364808 au
<S**2> : 0.0182
S( 1) --> S( 2) amplitude = 0.7006 alpha
S( 2) --> S( 1) amplitude = 0.7006 alpha
Excited state 5: excitation energy (eV) = 4.6906
Total energy for state 5: -154.45208508 au
<S**2> : 1.0110
S( 2) --> V( 1) amplitude = 0.9650 alpha
S( 2) --> V( 14) amplitude = 0.2280 alpha
Excited state 6: excitation energy (eV) = 4.6906
Total energy for state 6: -154.45208508 au
<S**2> : 1.0110
S( 1) --> V( 1) amplitude = 0.9650 alpha
S( 1) --> V( 14) amplitude = 0.2280 alpha
Excited state 7: excitation energy (eV) = 5.0203
Total energy for state 7: -154.43996647 au
<S**2> : 1.0135
S( 1) --> V( 2) amplitude = 0.6657 alpha
S( 1) --> V( 8) amplitude = -0.2046 alpha
S( 2) --> V( 3) amplitude = 0.6657 alpha
S( 2) --> V( 9) amplitude = 0.2046 alpha
Excited state 8: excitation energy (eV) = 5.0649
Total energy for state 8: -154.43832716 au
<S**2> : 1.0112
S( 1) --> V( 2) amplitude = 0.6697 alpha
S( 1) --> V( 8) amplitude = -0.1908 alpha
S( 2) --> V( 3) amplitude = -0.6697 alpha
S( 2) --> V( 9) amplitude = -0.1908 alpha
Excited state 9: excitation energy (eV) = 5.1649
Total energy for state 9: -154.43465538 au
<S**2> : 1.0099
S( 1) --> V( 3) amplitude = 0.6720 alpha
S( 1) --> V( 9) amplitude = 0.2026 alpha
S( 2) --> V( 2) amplitude = 0.6720 alpha
S( 2) --> V( 8) amplitude = -0.2026 alpha
Excited state 10: excitation energy (eV) = 5.2046
Total energy for state 10: -154.43319423 au
<S**2> : 1.0091
S( 1) --> V( 3) amplitude = -0.6758 alpha
S( 1) --> V( 9) amplitude = -0.1888 alpha
S( 2) --> V( 2) amplitude = 0.6758 alpha
S( 2) --> V( 8) amplitude = -0.1888 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 303.62s
System time 0.00s
Wall time 306.20s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.605 -10.604 -10.604 -10.603 -1.011 -0.752 -0.752 -0.603
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.011 0.020 0.020 0.037 0.062 0.071 0.075 0.082
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g
0.085 0.085 0.091 0.091 0.102 0.106 0.114 0.114
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
0.134 0.150 0.182 0.182 0.201 0.206 0.206 0.228
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.230 0.247 0.267 0.275 0.275 0.283 0.283 0.284
3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g
0.285 0.306 0.338 0.339 0.339 0.343 0.366 0.366
1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
0.383 0.401 0.401 0.421 0.421 0.424 0.429 0.435
10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g 4 A2u 4 B2g
0.447 0.454 0.458 0.458 0.480 0.500 0.515 0.519
4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg
0.519 0.541 0.594 0.611 0.611 0.614 0.655 0.663
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu
0.663 0.665 0.679 0.679 0.711 0.760 0.776 0.776
15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
0.792 0.794 0.835 0.844 0.844 0.848 0.848 0.858
2 B1u 6 A2u 11 B1g 7 Eg 7 Eg 13 A1g 5 A2g 17 Eu
0.858 0.896 0.904 0.928 0.933 0.933 0.961 0.961
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
0.970 1.010 1.010 1.018 1.026 1.044 1.044 1.085
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
1.087 1.087 1.095 1.118 1.118 1.153 1.153 1.164
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 10 Eg 10 Eg 14 B1g
1.181 1.181 1.229 1.233 1.280 1.290 1.325 1.325
21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g 22 Eu 22 Eu
1.326 1.330 1.404 1.404 1.418 1.420 1.454 1.476
17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
1.476 1.541 1.577 1.590 1.590 1.598 1.658 1.676
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.676 1.706 1.719 1.719 1.737 1.743 1.814 1.834
25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 13 Eg
1.834 1.839 1.839 1.854 1.925 1.925 1.934 1.953
13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 9 B2u
1.960 2.044 2.064 2.064 2.117 2.117 2.202 2.241
18 B1g 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 9 A2g
2.241 2.252 2.252 2.435 2.450 2.485 2.553 2.691
4 A1u 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
2.691 2.746 2.765 2.919 2.919 2.925 2.934 2.999
30 Eu 20 B1g 21 A1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
3.019 3.024 3.034 3.072 3.072 3.160 3.185 3.185
13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.272 3.272 3.314 3.335 3.350 3.365 3.368 3.368
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 17 Eg 17 Eg
3.391 3.409 3.409 3.514 3.549 3.549 3.596 3.596
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
3.603 3.641 3.703 3.712 3.721 3.721 3.730 3.730
24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu
3.741 3.804 3.804 3.835 3.890 3.904 3.968 3.972
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
3.972 4.024 4.024 4.086 4.086 4.104 4.146 4.150
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
4.257 4.342 4.342 4.365 4.365 4.407 4.438 4.447
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.542 4.542 4.582 4.633 4.758 4.758 4.775 4.844
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 15 B2u
4.844 4.856 4.914 4.922 4.922 5.146 5.149 5.249
26 B1g 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g 27 B1g 14 A2g
5.300 5.300 5.433 5.433 5.555 5.655 5.681 5.681
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.756 5.984 6.041 6.041 6.210 6.659 6.659 6.895
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.425 14.433 15.242 16.654 16.654
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.596 -10.596 -10.596 -10.595 -0.982 -0.719 -0.719 -0.594
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.585 -0.454 -0.424 -0.424 -0.360
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.026 -0.026 0.010 0.020 0.020 0.036 0.063 0.074
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.081 0.085 0.085 0.098 0.098 0.103 0.104 0.106
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g
0.113 0.113 0.148 0.182 0.182 0.187 0.203 0.212
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.212 0.231 0.233 0.246 0.267 0.277 0.277 0.285
8 Eu 3 A2u 5 B1g 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g
0.288 0.288 0.292 0.307 0.339 0.345 0.345 0.363
3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
0.372 0.372 0.382 0.406 0.406 0.424 0.424 0.434
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g
0.436 0.438 0.450 0.458 0.459 0.459 0.490 0.497
7 B1g 4 A2u 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u
0.519 0.526 0.526 0.542 0.593 0.611 0.611 0.613
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
0.655 0.664 0.664 0.668 0.691 0.691 0.716 0.776
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
0.779 0.779 0.803 0.819 0.847 0.847 0.848 0.849
16 Eu 16 Eu 6 A2u 2 B1u 7 Eg 7 Eg 11 B1g 5 A2g
0.852 0.858 0.858 0.898 0.910 0.938 0.942 0.942
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
0.969 0.969 0.974 1.016 1.016 1.019 1.028 1.047
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
1.052 1.084 1.089 1.089 1.098 1.134 1.134 1.160
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 10 Eg
1.160 1.170 1.181 1.181 1.229 1.243 1.282 1.291
10 Eg 14 B1g 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g
1.329 1.329 1.331 1.340 1.408 1.408 1.421 1.426
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
1.462 1.499 1.499 1.542 1.588 1.597 1.597 1.605
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.672 1.683 1.683 1.707 1.728 1.728 1.743 1.761
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
1.824 1.841 1.841 1.849 1.849 1.862 1.935 1.935
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 27 Eu 27 Eu
1.939 1.958 1.967 2.051 2.074 2.074 2.120 2.120
19 A1g 9 B2u 18 B1g 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
2.215 2.240 2.258 2.258 2.265 2.455 2.455 2.485
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
2.579 2.702 2.702 2.752 2.769 2.943 2.945 2.949
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg
2.949 3.012 3.034 3.053 3.055 3.077 3.077 3.169
15 Eg 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
3.198 3.198 3.290 3.290 3.318 3.336 3.370 3.373
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
3.385 3.385 3.407 3.427 3.427 3.522 3.563 3.563
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.606 3.606 3.612 3.659 3.721 3.724 3.739 3.739
34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg
3.743 3.743 3.747 3.812 3.812 3.839 3.900 3.907
35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g
3.987 3.992 3.992 4.025 4.025 4.089 4.089 4.113
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
4.168 4.170 4.271 4.343 4.343 4.375 4.375 4.411
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.448 4.461 4.556 4.556 4.588 4.636 4.761 4.761
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.775 4.845 4.847 4.867 4.921 4.921 4.930 5.149
15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
5.159 5.246 5.311 5.311 5.436 5.436 5.556 5.658
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.682 5.682 5.758 5.996 6.045 6.045 6.211 6.660
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.660 6.897 7.427 14.441 15.251 16.661 16.661
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 -0.515338 0.531216
2 C -0.515338 0.531216
3 C -0.515338 0.531216
4 C -0.515338 0.531216
5 H 0.515338 -0.031216
6 H 0.515338 -0.031216
7 H 0.515338 -0.031216
8 H 0.515338 -0.031216
--------------------------------------------------------
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 -21.7554 XY -0.0000 YY -21.7554
XZ 0.0000 YZ 0.0000 ZZ -27.2931
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 -109.9998 XXXY 0.0000 XXYY -45.6191
XYYY -0.0000 YYYY -109.9998 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.7669 XYZZ -0.0000 YYZZ -30.7669
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.7709
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2214:50:482021MonMar2214:50:482021\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: 388.65s(wall), 385.48s(cpu)
Mon Mar 22 14:50:48 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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

49
D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/slurm-1157648.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/BHHLYP/AVTZ
input file: CBD_sf_td_BHHLYP_avtz.inp
output file: CBD_sf_td_BHHLYP_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: qchem31823
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem31823
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem31823
workdir0: /mnt/beegfs/tmpdir/qchem31823
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem31823/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem31823.0 -- /mnt/beegfs/tmpdir/qchem31823.-1
rm -rf /mnt/beegfs/tmpdir/qchem31823

31
D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.inp Normal file
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$comment
SF-CAMB3LYP
$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 = CAMB3LYP
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

404
D4h/spin-flip/SF-TDDFT/CAMB3LYP/6-31+G_d/CBD_sf_td_CAMB3LYP_6_31G_d.log Normal file
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@ -0,0 +1,404 @@
Running Job 1 of 1 CBD_sf_td_CAMB3LYP_6_31G_d.inp
qchem CBD_sf_td_CAMB3LYP_6_31G_d.inp_29032.0 /mnt/beegfs/tmpdir/qchem29032/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_6_31G_d.inp_29032.0 /mnt/beegfs/tmpdir/qchem29032/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 07:10:05 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem29032//
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-CAMB3LYP
$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 = CAMB3LYP
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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
Correlation: 0.1900 VWN5 + 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 -155.6033168401 4.01e-02
2 -154.5457089888 2.75e-03
3 -154.5595538204 2.14e-03
4 -154.5754157358 1.76e-04
5 -154.5755546253 3.01e-05
6 -154.5755604110 9.83e-06
7 -154.5755614043 1.62e-06
8 -154.5755614324 1.81e-07
9 -154.5755614327 2.32e-08
10 -154.5755614335 2.82e-09
11 -154.5755614333 4.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 4.70s wall 4.00s
<S^2> = 2.004903537
SCF energy in the final basis set = -154.5755614333
Total energy in the final basis set = -154.5755614333
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 0.007387 0.001206
2 0 10 0.001390 0.000179
3 0 10 0.000369 0.000097
4 3 7 0.000087 0.000023
5 5 5 0.000026 0.000008
6 5 5 0.000016 0.000003
7 10 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.8952
Total energy for state 1: -154.54266469 au
<S**2> : 0.0219
S( 1) --> S( 1) amplitude = 0.6966 alpha
S( 2) --> S( 2) amplitude = 0.6966 alpha
Excited state 2: excitation energy (eV) = 0.9158
Total energy for state 2: -154.54190647 au
<S**2> : 2.0061
S( 1) --> S( 1) amplitude = 0.6993 alpha
S( 2) --> S( 2) amplitude = -0.6993 alpha
Excited state 3: excitation energy (eV) = 1.4983
Total energy for state 3: -154.52050041 au
<S**2> : 0.0114
S( 1) --> S( 2) amplitude = 0.7018 alpha
S( 2) --> S( 1) amplitude = -0.7018 alpha
Excited state 4: excitation energy (eV) = 1.5669
Total energy for state 4: -154.51797755 au
<S**2> : 0.0111
S( 1) --> S( 2) amplitude = 0.7019 alpha
S( 2) --> S( 1) amplitude = 0.7019 alpha
Excited state 5: excitation energy (eV) = 5.0729
Total energy for state 5: -154.38913538 au
<S**2> : 1.0095
S( 2) --> V( 1) amplitude = 0.9782 alpha
Excited state 6: excitation energy (eV) = 5.0729
Total energy for state 6: -154.38913538 au
<S**2> : 1.0095
S( 1) --> V( 1) amplitude = 0.9782 alpha
Excited state 7: excitation energy (eV) = 5.1937
Total energy for state 7: -154.38469622 au
<S**2> : 1.0125
S( 1) --> V( 2) amplitude = -0.6959 alpha
S( 2) --> V( 3) amplitude = 0.6959 alpha
Excited state 8: excitation energy (eV) = 5.2608
Total energy for state 8: -154.38222894 au
<S**2> : 1.0083
S( 1) --> V( 2) amplitude = 0.6978 alpha
S( 2) --> V( 3) amplitude = 0.6978 alpha
Excited state 9: excitation energy (eV) = 5.3400
Total energy for state 9: -154.37931823 au
<S**2> : 1.0078
S( 1) --> V( 3) amplitude = 0.6938 alpha
S( 2) --> V( 2) amplitude = -0.6938 alpha
Excited state 10: excitation energy (eV) = 5.4054
Total energy for state 10: -154.37691566 au
<S**2> : 1.0053
S( 1) --> V( 3) amplitude = 0.6962 alpha
S( 2) --> V( 2) amplitude = 0.6962 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 5.23s
System time 0.00s
Wall time 5.53s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.277 -10.276 -10.276 -10.276 -0.976 -0.732 -0.732 -0.599
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.595 -0.467 -0.466 -0.433 -0.433 -0.244 -0.244
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.049 0.052 0.052 0.073 0.083 0.091 0.104 0.119
4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g
0.128 0.128 0.136 0.136 0.187 0.193 0.206 0.206
2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu
0.239 0.256 0.274 0.274 0.313 0.350 0.350 0.389
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.648 0.651 0.733 0.741 0.748 0.748 0.768 0.768
3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
0.797 0.871 0.890 0.949 0.949 0.962 1.075 1.100
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.100 1.275 1.298 1.298 1.354 1.377 1.585 1.585
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.677 1.707 1.920 2.037 2.045 2.045 2.236 2.236
10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.366 2.472 2.478 2.478 2.714 2.714 2.732 2.993
1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
3.117
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.269 -10.269 -10.269 -10.269 -0.952 -0.705 -0.705 -0.590
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.580 -0.454 -0.424 -0.424 -0.379
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.025 -0.025 0.049 0.051 0.051 0.073 0.092 0.102
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.121 0.125 0.134 0.134 0.138 0.138 0.191 0.207
5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu
0.207 0.233 0.241 0.258 0.291 0.291 0.322 0.354
6 Eu 2 B2u 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu
0.354 0.398 0.653 0.675 0.745 0.764 0.776 0.776
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.783 0.783 0.831 0.883 0.896 0.958 0.958 0.969
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
1.082 1.112 1.112 1.281 1.308 1.308 1.392 1.421
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.623 1.623 1.682 1.724 1.927 2.072 2.072 2.082
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
2.274 2.274 2.407 2.490 2.490 2.509 2.735 2.735
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
2.769 3.002 3.126
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.193869 0.528868
2 C -0.193869 0.528868
3 C -0.193869 0.528868
4 C -0.193869 0.528868
5 H 0.193869 -0.028868
6 H 0.193869 -0.028868
7 H 0.193869 -0.028868
8 H 0.193869 -0.028868
--------------------------------------------------------
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 -21.9359 XY -0.0000 YY -21.9359
XZ -0.0000 YZ -0.0000 ZZ -27.5114
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 -113.7367 XXXY -0.0000 XXYY -46.2577
XYYY -0.0000 YYYY -113.7367 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -31.7642 XYZZ -0.0000 YYZZ -31.7642
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -37.3616
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonMar2207:10:162021MonMar2207:10:162021\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: 10.59s(wall), 10.05s(cpu)
Mon Mar 22 07:10:16 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-CAMB3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_CAMB3LYP_6_31G_d.inp CBD_sf_td_CAMB3LYP_6_31G_d.log

49
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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/CAMB3LYP/6-31+G_d
input file: CBD_sf_td_CAMB3LYP_6_31G_d.inp
output file: CBD_sf_td_CAMB3LYP_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: qchem29032
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem29032
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem29032
workdir0: /mnt/beegfs/tmpdir/qchem29032
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem29032/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem29032.0 -- /mnt/beegfs/tmpdir/qchem29032.-1
rm -rf /mnt/beegfs/tmpdir/qchem29032

30
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$comment
SF-CAMB3LYP
$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 = CAMB3LYP
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

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Running Job 1 of 1 CBD_sf_td_CAMB3LYP_avdz.inp
qchem CBD_sf_td_CAMB3LYP_avdz.inp_28874.0 /mnt/beegfs/tmpdir/qchem28874/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_avdz.inp_28874.0 /mnt/beegfs/tmpdir/qchem28874/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 07:10:04 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem28874//
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-CAMB3LYP
$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 = CAMB3LYP
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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
Correlation: 0.1900 VWN5 + 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 -155.6509442971 2.60e-02
2 -154.5472355743 2.07e-03
3 -154.5621448411 1.72e-03
4 -154.5884400705 1.15e-04
5 -154.5885899921 1.98e-05
6 -154.5885959106 6.27e-06
7 -154.5885969628 1.08e-06
8 -154.5885969958 1.01e-07
9 -154.5885969961 1.31e-08
10 -154.5885969968 1.85e-09
11 -154.5885969966 5.59e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 13.98s wall 14.00s
<S^2> = 2.005314548
SCF energy in the final basis set = -154.5885969966
Total energy in the final basis set = -154.5885969966
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 0.005463 0.000909
2 0 10 0.001063 0.000149
3 0 10 0.000257 0.000046
4 3 7 0.000059 0.000013
5 4 6 0.000018 0.000005
6 8 2 0.000008 0.000002
7 9 1 0.000006 0.000001
8 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.8839
Total energy for state 1: -154.55611569 au
<S**2> : 0.0222
S( 1) --> S( 1) amplitude = -0.6971 alpha
S( 2) --> S( 2) amplitude = 0.6971 alpha
Excited state 2: excitation energy (eV) = 0.8964
Total energy for state 2: -154.55565415 au
<S**2> : 2.0075
S( 1) --> S( 1) amplitude = 0.6997 alpha
S( 2) --> S( 2) amplitude = 0.6997 alpha
Excited state 3: excitation energy (eV) = 1.4691
Total energy for state 3: -154.53460737 au
<S**2> : 0.0126
S( 1) --> S( 2) amplitude = 0.7019 alpha
S( 2) --> S( 1) amplitude = 0.7019 alpha
Excited state 4: excitation energy (eV) = 1.5504
Total energy for state 4: -154.53162056 au
<S**2> : 0.0111
S( 1) --> S( 2) amplitude = -0.7021 alpha
S( 2) --> S( 1) amplitude = 0.7021 alpha
Excited state 5: excitation energy (eV) = 4.6472
Total energy for state 5: -154.41781483 au
<S**2> : 1.0081
S( 2) --> V( 1) amplitude = 0.9714 alpha
S( 2) --> V( 16) amplitude = 0.2084 alpha
Excited state 6: excitation energy (eV) = 4.6472
Total energy for state 6: -154.41781483 au
<S**2> : 1.0081
S( 1) --> V( 1) amplitude = 0.9714 alpha
S( 1) --> V( 16) amplitude = 0.2084 alpha
Excited state 7: excitation energy (eV) = 4.9963
Total energy for state 7: -154.40498615 au
<S**2> : 1.0114
S( 1) --> V( 2) amplitude = -0.6714 alpha
S( 1) --> V( 8) amplitude = 0.1803 alpha
S( 2) --> V( 3) amplitude = 0.6714 alpha
S( 2) --> V( 9) amplitude = -0.1803 alpha
Excited state 8: excitation energy (eV) = 5.0514
Total energy for state 8: -154.40296108 au
<S**2> : 1.0080
S( 1) --> V( 2) amplitude = 0.6758 alpha
S( 1) --> V( 8) amplitude = -0.1643 alpha
S( 2) --> V( 3) amplitude = 0.6758 alpha
S( 2) --> V( 9) amplitude = -0.1643 alpha
Excited state 9: excitation energy (eV) = 5.1234
Total energy for state 9: -154.40031518 au
<S**2> : 1.0074
S( 1) --> V( 3) amplitude = 0.6723 alpha
S( 1) --> V( 9) amplitude = -0.1984 alpha
S( 2) --> V( 2) amplitude = -0.6723 alpha
S( 2) --> V( 8) amplitude = 0.1984 alpha
Excited state 10: excitation energy (eV) = 5.1757
Total energy for state 10: -154.39839176 au
<S**2> : 1.0056
S( 1) --> V( 3) amplitude = 0.6769 alpha
S( 1) --> V( 9) amplitude = -0.1823 alpha
S( 2) --> V( 2) amplitude = 0.6769 alpha
S( 2) --> V( 8) amplitude = -0.1823 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 39.07s
System time 0.00s
Wall time 39.75s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.279 -10.279 -10.279 -10.279 -0.977 -0.733 -0.733 -0.598
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.594 -0.468 -0.467 -0.432 -0.432 -0.245 -0.245
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.018 0.028 0.028 0.045 0.078 0.081 0.094 0.100
4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g
0.105 0.105 0.115 0.115 0.127 0.137 0.137 0.140
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.165 0.174 0.218 0.218 0.243 0.250 0.250 0.288
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.309 0.318 0.340 0.342 0.342 0.354 0.387 0.387
6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 3 Eg 3 Eg
0.394 0.396 0.443 0.460 0.465 0.465 0.514 0.514
8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
0.525 0.531 0.531 0.546 0.555 0.574 0.574 0.603
3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
0.641 0.643 0.662 0.662 0.672 0.750 0.750 0.756
8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 1 A1u
0.759 0.774 0.893 0.893 0.907 0.907 0.907 0.911
9 B1g 4 B2u 14 Eu 14 Eu 6 Eg 6 Eg 4 A2g 10 B1g
0.970 0.970 1.036 1.144 1.171 1.195 1.236 1.261
15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.304 1.340 1.340 1.396 1.456 1.456 1.457 1.540
6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g
1.549 1.557 1.557 1.565 1.665 1.665 1.677 1.677
12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
1.730 1.830 1.847 1.847 1.940 2.005 2.044 2.072
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.072 2.086 2.112 2.112 2.153 2.398 2.485 2.499
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.499 2.507 2.596 2.596 2.779 3.222 3.400 3.400
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.159
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.272 -10.271 -10.271 -10.271 -0.954 -0.706 -0.706 -0.589
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.578 -0.455 -0.423 -0.423 -0.382
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.027 -0.027 0.016 0.027 0.027 0.045 0.081 0.093
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.100 0.105 0.105 0.119 0.123 0.123 0.129 0.137
5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu
0.137 0.140 0.173 0.206 0.218 0.218 0.245 0.260
6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.260 0.293 0.311 0.323 0.344 0.345 0.345 0.354
8 Eu 5 B1g 6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g
0.392 0.392 0.400 0.414 0.455 0.462 0.473 0.473
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
0.516 0.516 0.530 0.545 0.545 0.547 0.572 0.582
11 Eu 11 Eu 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu
0.582 0.612 0.643 0.644 0.665 0.665 0.700 0.759
12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u
0.762 0.765 0.765 0.792 0.896 0.896 0.910 0.926
9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 10 B1g
0.928 0.928 0.974 0.974 1.044 1.147 1.172 1.206
6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
1.253 1.291 1.322 1.343 1.343 1.405 1.459 1.468
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
1.468 1.550 1.557 1.573 1.577 1.577 1.687 1.687
17 Eu 12 B1g 14 A1g 5 A2g 7 Eg 7 Eg 18 Eu 18 Eu
1.701 1.701 1.745 1.839 1.851 1.851 1.941 2.032
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.077 2.077 2.078 2.104 2.130 2.130 2.157 2.402
20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.504 2.504 2.508 2.510 2.608 2.608 2.784 3.235
21 Eu 21 Eu 7 B2u 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
3.414 3.414 4.172
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.471506 0.557248
2 C 0.471506 0.557248
3 C 0.471506 0.557248
4 C 0.471506 0.557248
5 H -0.471506 -0.057248
6 H -0.471506 -0.057248
7 H -0.471506 -0.057248
8 H -0.471506 -0.057248
--------------------------------------------------------
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 -22.0358 XY -0.0000 YY -22.0358
XZ 0.0000 YZ -0.0000 ZZ -27.2386
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 -112.8977 XXXY -0.0000 XXYY -46.9280
XYYY -0.0000 YYYY -112.8977 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -30.9965 XYZZ -0.0000 YYZZ -30.9965
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2167
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2207:10:592021MonMar2207:10:592021\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: 54.38s(wall), 53.23s(cpu)
Mon Mar 22 07:10:59 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-CAMB3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_CAMB3LYP_avdz.inp CBD_sf_td_CAMB3LYP_avdz.log

49
D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVDZ/slurm-1157526.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/CAMB3LYP/AVDZ
input file: CBD_sf_td_CAMB3LYP_avdz.inp
output file: CBD_sf_td_CAMB3LYP_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: qchem28874
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem28874
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem28874
workdir0: /mnt/beegfs/tmpdir/qchem28874
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem28874/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem28874.0 -- /mnt/beegfs/tmpdir/qchem28874.-1
rm -rf /mnt/beegfs/tmpdir/qchem28874

30
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$comment
SF-CAMB3LYP
$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 = CAMB3LYP
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

622
D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/CBD_sf_td_CAMB3LYP_avqz.log Normal file
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@ -0,0 +1,622 @@
Running Job 1 of 1 CBD_sf_td_CAMB3LYP_avqz.inp
qchem CBD_sf_td_CAMB3LYP_avqz.inp_29023.0 /mnt/beegfs/tmpdir/qchem29023/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_avqz.inp_29023.0 /mnt/beegfs/tmpdir/qchem29023/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 07:10:05 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem29023//
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-CAMB3LYP
$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 = CAMB3LYP
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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
Correlation: 0.1900 VWN5 + 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 -155.6639632444 6.67e-03
2 -154.5951699146 5.81e-04
3 -154.6100321275 4.90e-04
4 -154.6400912949 3.69e-05
5 -154.6402875096 6.77e-06
6 -154.6402951817 1.75e-06
7 -154.6402963243 4.34e-07
8 -154.6402964007 4.99e-08
9 -154.6402964020 5.39e-09
10 -154.6402964022 8.25e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 908.64s wall 909.00s
<S^2> = 2.005787038
SCF energy in the final basis set = -154.6402964022
Total energy in the final basis set = -154.6402964022
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 0.002627 0.000446
2 0 10 0.000578 0.000086
3 0 10 0.000141 0.000026
4 4 6 0.000038 0.000008
5 5 5 0.000011 0.000002
6 6 4 0.000008 0.000001
7 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.9004
Total energy for state 1: -154.60720887 au
<S**2> : 0.0228
S( 1) --> S( 1) amplitude = -0.6963 alpha
S( 2) --> S( 2) amplitude = 0.6963 alpha
Excited state 2: excitation energy (eV) = 0.9107
Total energy for state 2: -154.60682781 au
<S**2> : 2.0083
S( 1) --> S( 1) amplitude = 0.6990 alpha
S( 2) --> S( 2) amplitude = 0.6990 alpha
Excited state 3: excitation energy (eV) = 1.4808
Total energy for state 3: -154.58587707 au
<S**2> : 0.0132
S( 1) --> S( 2) amplitude = 0.7011 alpha
S( 2) --> S( 1) amplitude = 0.7011 alpha
Excited state 4: excitation energy (eV) = 1.5642
Total energy for state 4: -154.58281464 au
<S**2> : 0.0116
S( 1) --> S( 2) amplitude = -0.7014 alpha
S( 2) --> S( 1) amplitude = 0.7014 alpha
Excited state 5: excitation energy (eV) = 4.6384
Total energy for state 5: -154.46983845 au
<S**2> : 1.0085
S( 2) --> V( 1) amplitude = 0.9470 alpha
S( 2) --> V( 12) amplitude = 0.2776 alpha
Excited state 6: excitation energy (eV) = 4.6384
Total energy for state 6: -154.46983845 au
<S**2> : 1.0085
S( 1) --> V( 1) amplitude = 0.9470 alpha
S( 1) --> V( 12) amplitude = 0.2776 alpha
Excited state 7: excitation energy (eV) = 4.9860
Total energy for state 7: -154.45706373 au
<S**2> : 1.0115
S( 1) --> V( 2) amplitude = -0.6442 alpha
S( 1) --> V( 8) amplitude = 0.2599 alpha
S( 2) --> V( 3) amplitude = 0.6442 alpha
S( 2) --> V( 9) amplitude = -0.2599 alpha
Excited state 8: excitation energy (eV) = 5.0392
Total energy for state 8: -154.45510985 au
<S**2> : 1.0083
S( 1) --> V( 2) amplitude = 0.6503 alpha
S( 1) --> V( 8) amplitude = -0.2459 alpha
S( 2) --> V( 3) amplitude = 0.6503 alpha
S( 2) --> V( 9) amplitude = -0.2459 alpha
Excited state 9: excitation energy (eV) = 5.1051
Total energy for state 9: -154.45268629 au
<S**2> : 1.0079
S( 1) --> V( 3) amplitude = 0.6486 alpha
S( 1) --> V( 9) amplitude = -0.2606 alpha
S( 2) --> V( 2) amplitude = -0.6486 alpha
S( 2) --> V( 8) amplitude = 0.2606 alpha
Excited state 10: excitation energy (eV) = 5.1553
Total energy for state 10: -154.45084085 au
<S**2> : 1.0061
S( 1) --> V( 3) amplitude = 0.6549 alpha
S( 1) --> V( 9) amplitude = -0.2466 alpha
S( 2) --> V( 2) amplitude = 0.6549 alpha
S( 2) --> V( 8) amplitude = -0.2466 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 9747.30s
System time 0.00s
Wall time 9756.55s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.265 -10.265 -10.265 -10.264 -0.974 -0.731 -0.731 -0.598
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.593 -0.469 -0.467 -0.432 -0.432 -0.246 -0.246
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.012 0.021 0.021 0.036 0.056 0.068 0.075 0.075
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 1 B2u 5 A1g
0.078 0.078 0.079 0.079 0.094 0.096 0.102 0.102
5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu
0.118 0.132 0.173 0.173 0.177 0.184 0.184 0.195
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
0.204 0.205 0.230 0.234 0.235 0.235 0.237 0.237
3 B2g 5 B1g 8 A1g 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg
0.242 0.273 0.273 0.276 0.283 0.286 0.303 0.319
6 B1g 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 4 A2u 10 Eu
0.319 0.325 0.339 0.339 0.343 0.365 0.365 0.369
10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 4 B2u
0.371 0.382 0.382 0.385 0.387 0.387 0.402 0.430
7 B1g 5 Eg 5 Eg 1 A1u 13 Eu 13 Eu 3 A2g 5 A2u
0.435 0.449 0.449 0.460 0.461 0.468 0.489 0.507
8 B1g 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g 5 B2g 15 Eu
0.507 0.521 0.533 0.533 0.584 0.587 0.588 0.600
15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u 5 B2u 16 Eu
0.600 0.610 0.610 0.612 0.627 0.636 0.671 0.678
16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu
0.678 0.687 0.687 0.706 0.719 0.732 0.739 0.739
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu
0.748 0.776 0.776 0.781 0.783 0.784 0.794 0.820
15 A1g 19 Eu 19 Eu 3 B1u 12 B1g 7 B2g 6 B2u 2 A1u
0.851 0.851 0.873 0.873 0.900 0.906 0.906 0.910
20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 21 Eu 21 Eu 10 Eg
0.910 0.928 0.951 0.963 0.971 0.992 0.992 1.036
10 Eg 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g
1.042 1.045 1.055 1.059 1.075 1.075 1.083 1.083
7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu
1.089 1.089 1.142 1.148 1.165 1.170 1.171 1.190
24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 15 B1g 8 B2u 10 A2u
1.202 1.202 1.224 1.224 1.260 1.261 1.281 1.297
25 Eu 25 Eu 12 Eg 12 Eg 19 A1g 9 B2g 8 A2g 13 Eg
1.297 1.302 1.349 1.385 1.385 1.419 1.419 1.432
13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.432 1.481 1.508 1.513 1.536 1.538 1.538 1.555
14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g
1.566 1.611 1.611 1.617 1.644 1.685 1.707 1.718
10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u
1.728 1.731 1.731 1.732 1.733 1.733 1.779 1.779
19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu 15 Eg 15 Eg
1.792 1.810 1.911 1.911 1.914 1.914 1.927 1.936
11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
1.936 1.964 1.965 1.971 1.974 1.980 1.980 1.995
17 Eg 12 B2g 11 B2u 6 B1u 13 A2u 33 Eu 33 Eu 20 B1g
1.996 2.013 2.015 2.017 2.040 2.070 2.090 2.095
24 A1g 11 A2g 5 A1u 25 A1g 21 B1g 14 A2u 13 B2g 18 Eg
2.095 2.137 2.144 2.144 2.161 2.174 2.174 2.199
18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu 34 Eu 35 Eu
2.199 2.219 2.255 2.255 2.255 2.285 2.290 2.290
35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g 20 Eg 20 Eg
2.298 2.308 2.308 2.316 2.316 2.317 2.337 2.386
26 A1g 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u 13 B2u 38 Eu
2.386 2.420 2.420 2.424 2.473 2.485 2.493 2.504
38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu
2.504 2.533 2.568 2.568 2.607 2.614 2.625 2.625
39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 23 Eg 23 Eg
2.637 2.646 2.688 2.688 2.690 2.709 2.726 2.732
15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 24 B1g 28 A1g
2.740 2.774 2.910 2.911 2.915 2.924 2.946 2.946
14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g 42 Eu 42 Eu
2.959 2.959 2.964 3.023 3.034 3.082 3.082 3.100
43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.135 3.135 3.302 3.302 3.303 3.318 3.318 3.323
44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g
3.388 3.430 3.454 3.454 3.484 3.498 3.498 3.551
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
3.551 3.583 3.583 3.621 3.621 3.630 3.726 3.740
47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u
3.760 3.760 3.785 3.802 3.843 3.843 3.852 3.852
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu
3.858 3.908 3.964 4.051 4.059 4.059 4.108 4.108
29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
4.123 4.173 4.177 4.212 4.212 4.260 4.312 4.314
33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u
4.409 4.409 4.436 4.454 4.463 4.510 4.510 4.642
30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu
4.642 4.662 4.798 4.831 4.831 4.844 4.993 5.012
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
5.128 5.128 5.229 5.320 5.383 5.394 5.482 5.490
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
5.605 5.630 5.655 5.782 5.782 5.801 5.801 5.837
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
5.837 5.889 5.936 6.028 6.034 6.055 6.087 6.087
32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 33 Eg 33 Eg
6.092 6.092 6.105 6.168 6.168 6.181 6.203 6.203
57 Eu 57 Eu 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
6.268 6.270 6.272 6.347 6.347 6.348 6.400 6.419
22 B2u 13 B1u 35 B1g 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g
6.429 6.434 6.434 6.456 6.456 6.474 6.474 6.554
25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g
6.580 6.591 6.617 6.617 6.653 6.717 6.717 6.736
23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.763 6.785 6.788 6.788 6.858 6.862 6.862 6.969
41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u
6.979 6.989 6.989 7.035 7.080 7.080 7.172 7.201
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.201 7.210 7.210 7.230 7.356 7.356 7.485 7.485
39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu
7.514 7.566 7.577 7.577 7.621 7.625 7.701 7.747
25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g
7.804 7.825 7.825 7.936 7.960 7.960 7.975 8.045
26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg
8.045 8.062 8.241 8.273 8.311 8.348 8.389 8.389
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.437 8.437 8.494 8.496 8.574 8.599 8.599 8.653
69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 43 Eg 45 A1g
8.654 8.687 8.752 8.752 8.893 8.893 8.962 8.988
42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
9.111 9.134 9.202 9.202 9.218 9.219 9.219 9.231
46 A1g 28 B2g 72 Eu 72 Eu 27 A2g 44 Eg 44 Eg 15 A1u
9.339 9.346 9.346 9.425 9.498 9.498 9.645 9.686
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
9.812 9.829 9.839 9.858 9.858 9.884 9.895 10.158
29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu
10.158 10.300 10.300 10.405 10.405 10.477 10.552 10.705
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
10.830 10.979 10.979 11.226 11.307 11.443 11.443 12.306
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.406 12.994 12.994 13.870 25.054 25.215 25.243 25.243
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.257 -10.257 -10.257 -10.257 -0.951 -0.704 -0.704 -0.590
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.578 -0.456 -0.424 -0.424 -0.383
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.028 -0.028 0.011 0.020 0.020 0.036 0.055 0.066
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.074 0.077 0.077 0.082 0.082 0.094 0.096 0.097
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 1 B2u 4 B1g
0.101 0.101 0.131 0.167 0.172 0.172 0.180 0.187
6 Eu 6 Eu 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.187 0.196 0.203 0.208 0.229 0.235 0.236 0.236
8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 1 B1u 9 Eu 9 Eu
0.239 0.244 0.244 0.272 0.272 0.276 0.283 0.303
6 B1g 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u
0.306 0.324 0.325 0.325 0.341 0.343 0.343 0.364
4 A2u 10 A1g 10 Eu 10 Eu 4 B2g 11 Eu 11 Eu 12 Eu
0.364 0.367 0.381 0.381 0.381 0.381 0.389 0.389
12 Eu 4 B2u 5 Eg 5 Eg 7 B1g 1 A1u 13 Eu 13 Eu
0.408 0.436 0.436 0.449 0.449 0.457 0.459 0.469
3 A2g 8 B1g 5 A2u 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g
0.489 0.508 0.508 0.521 0.542 0.542 0.588 0.601
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u
0.604 0.604 0.606 0.614 0.614 0.622 0.629 0.639
16 Eu 16 Eu 2 B1u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g
0.672 0.679 0.679 0.689 0.689 0.710 0.723 0.740
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u
0.744 0.744 0.748 0.777 0.777 0.782 0.783 0.789
18 Eu 18 Eu 15 A1g 19 Eu 19 Eu 3 B1u 7 B2g 12 B1g
0.795 0.821 0.852 0.852 0.881 0.881 0.905 0.905
6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
0.908 0.912 0.912 0.931 0.961 0.962 0.970 0.993
8 A2u 10 Eg 10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu
0.993 1.038 1.044 1.048 1.059 1.063 1.086 1.086
22 Eu 8 B2g 7 A2g 17 A1g 3 A1u 7 B2u 23 Eu 23 Eu
1.091 1.091 1.092 1.092 1.150 1.153 1.170 1.170
24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g
1.179 1.203 1.208 1.208 1.229 1.229 1.262 1.268
8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g
1.282 1.306 1.307 1.307 1.352 1.390 1.390 1.421
8 A2g 16 B1g 13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 27 Eu
1.421 1.438 1.438 1.490 1.512 1.527 1.539 1.539
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu
1.546 1.557 1.569 1.613 1.613 1.621 1.643 1.685
4 A1u 20 A1g 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g
1.716 1.726 1.729 1.732 1.732 1.734 1.742 1.742
5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu
1.782 1.782 1.801 1.817 1.914 1.914 1.921 1.921
15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg
1.929 1.942 1.942 1.968 1.975 1.976 1.981 1.982
23 A1g 17 Eg 17 Eg 12 B2g 13 A2u 11 B2u 6 B1u 33 Eu
1.982 1.998 2.005 2.014 2.020 2.023 2.044 2.087
33 Eu 20 B1g 24 A1g 11 A2g 5 A1u 25 A1g 21 B1g 14 A2u
2.091 2.105 2.105 2.141 2.163 2.163 2.166 2.185
13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu
2.185 2.206 2.206 2.232 2.258 2.258 2.269 2.291
34 Eu 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g
2.308 2.311 2.311 2.321 2.321 2.321 2.321 2.327
26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
2.361 2.392 2.392 2.430 2.430 2.431 2.486 2.501
13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g
2.511 2.513 2.513 2.542 2.580 2.580 2.619 2.623
23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u
2.635 2.635 2.645 2.654 2.697 2.697 2.707 2.720
23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u
2.732 2.742 2.743 2.780 2.914 2.917 2.918 2.929
24 B1g 28 A1g 14 A2g 16 B2g 29 A1g 15 A2g 25 B1g 17 B2g
2.953 2.953 2.965 2.965 2.975 3.028 3.048 3.090
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg
3.090 3.105 3.146 3.146 3.313 3.313 3.321 3.326
24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu
3.326 3.332 3.406 3.434 3.460 3.460 3.493 3.518
45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg
3.518 3.564 3.564 3.603 3.603 3.625 3.632 3.642
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
3.735 3.749 3.764 3.764 3.791 3.805 3.855 3.855
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
3.859 3.859 3.871 3.935 3.973 4.062 4.076 4.076
50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
4.119 4.119 4.130 4.182 4.199 4.217 4.217 4.274
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
4.325 4.327 4.422 4.422 4.442 4.468 4.473 4.513
34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu
4.513 4.646 4.646 4.664 4.810 4.844 4.844 4.864
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
4.996 5.018 5.136 5.136 5.235 5.325 5.400 5.416
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.495 5.514 5.618 5.647 5.683 5.805 5.805 5.825
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
5.825 5.859 5.859 5.903 5.967 6.048 6.061 6.077
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g
6.102 6.102 6.122 6.122 6.135 6.184 6.190 6.190
57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu
6.232 6.232 6.292 6.292 6.302 6.372 6.373 6.373
34 Eg 34 Eg 13 B1u 35 B1g 22 B2u 24 B2g 59 Eu 59 Eu
6.418 6.435 6.441 6.450 6.450 6.469 6.469 6.488
21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
6.488 6.575 6.584 6.619 6.632 6.632 6.672 6.726
36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg
6.726 6.742 6.769 6.793 6.802 6.802 6.877 6.881
37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu
6.881 6.986 7.002 7.011 7.011 7.054 7.099 7.099
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
7.196 7.216 7.229 7.229 7.241 7.259 7.383 7.383
38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
7.492 7.492 7.534 7.583 7.583 7.591 7.636 7.639
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g
7.702 7.753 7.823 7.828 7.828 7.958 7.963 7.963
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu
7.989 8.066 8.066 8.076 8.242 8.277 8.311 8.350
15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g
8.392 8.392 8.440 8.440 8.501 8.501 8.601 8.619
42 Eg 42 Eg 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg
8.619 8.659 8.665 8.688 8.755 8.755 8.894 8.894
43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
8.962 8.989 9.114 9.137 9.205 9.205 9.219 9.219
16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 27 A2g 44 Eg
9.219 9.239 9.343 9.348 9.348 9.438 9.501 9.501
44 Eg 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
9.645 9.689 9.815 9.833 9.850 9.862 9.862 9.883
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g
9.898 10.159 10.159 10.312 10.312 10.406 10.406 10.480
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.552 10.705 10.830 10.981 10.981 11.240 11.311 11.445
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.445 12.307 12.406 12.994 12.994 13.871 25.065 25.227
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
25.254 25.254
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.576575 0.509812
2 C -0.576575 0.509812
3 C -0.576575 0.509812
4 C -0.576575 0.509812
5 H 0.576575 -0.009812
6 H 0.576575 -0.009812
7 H 0.576575 -0.009812
8 H 0.576575 -0.009812
--------------------------------------------------------
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 -21.9406 XY 0.0000 YY -21.9406
XZ 0.0000 YZ 0.0000 ZZ -27.2331
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 -112.1297 XXXY 0.0000 XXYY -46.1906
XYYY 0.0000 YYYY -112.1297 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.9428 XYZZ -0.0000 YYZZ -30.9428
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -34.7222
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2210:07:572021MonMar2210:07:572021\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: 10671.62s(wall), 10661.35s(cpu)
Mon Mar 22 10:07:57 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-CAMB3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_CAMB3LYP_avqz.inp CBD_sf_td_CAMB3LYP_avqz.log

49
D4h/spin-flip/SF-TDDFT/CAMB3LYP/AVQZ/slurm-1157528.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/CAMB3LYP/AVQZ
input file: CBD_sf_td_CAMB3LYP_avqz.inp
output file: CBD_sf_td_CAMB3LYP_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: qchem29023
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem29023
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem29023
workdir0: /mnt/beegfs/tmpdir/qchem29023
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem29023/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem29023.0 -- /mnt/beegfs/tmpdir/qchem29023.-1
rm -rf /mnt/beegfs/tmpdir/qchem29023

30
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$comment
SF-CAMB3LYP
$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 = CAMB3LYP
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

508
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Running Job 1 of 1 CBD_sf_td_CAMB3LYP_avtz.inp
qchem CBD_sf_td_CAMB3LYP_avtz.inp_28875.0 /mnt/beegfs/tmpdir/qchem28875/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_CAMB3LYP_avtz.inp_28875.0 /mnt/beegfs/tmpdir/qchem28875/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 22 07:10:04 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem28875//
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-CAMB3LYP
$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 = CAMB3LYP
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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
Correlation: 0.1900 VWN5 + 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 -155.6585886427 1.21e-02
2 -154.5848329502 1.05e-03
3 -154.5996751952 8.86e-04
4 -154.6295632467 6.35e-05
5 -154.6297479885 1.16e-05
6 -154.6297552578 3.11e-06
7 -154.6297563352 7.37e-07
8 -154.6297564203 7.98e-08
9 -154.6297564312 8.73e-09
10 -154.6297564420 8.76e-09
11 -154.6297564219 2.41e-09
12 -154.6297564151 1.28e-09
13 -154.6297564278 1.60e-09
14 -154.6297564165 2.44e-09
15 -154.6297564249 5.78e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 129.29s wall 130.00s
<S^2> = 2.005752598
SCF energy in the final basis set = -154.6297564249
Total energy in the final basis set = -154.6297564249
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 0.003600 0.000605
2 0 10 0.000758 0.000110
3 0 10 0.000187 0.000034
4 4 6 0.000051 0.000012
5 5 5 0.000016 0.000003
6 6 4 0.000010 0.000002
7 10 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.8986
Total energy for state 1: -154.59673447 au
<S**2> : 0.0227
S( 1) --> S( 1) amplitude = -0.6967 alpha
S( 2) --> S( 2) amplitude = 0.6967 alpha
Excited state 2: excitation energy (eV) = 0.9089
Total energy for state 2: -154.59635612 au
<S**2> : 2.0082
S( 1) --> S( 1) amplitude = 0.6993 alpha
S( 2) --> S( 2) amplitude = 0.6993 alpha
Excited state 3: excitation energy (eV) = 1.4787
Total energy for state 3: -154.57541388 au
<S**2> : 0.0132
S( 1) --> S( 2) amplitude = 0.7015 alpha
S( 2) --> S( 1) amplitude = 0.7015 alpha
Excited state 4: excitation energy (eV) = 1.5621
Total energy for state 4: -154.57235200 au
<S**2> : 0.0116
S( 1) --> S( 2) amplitude = -0.7018 alpha
S( 2) --> S( 1) amplitude = 0.7018 alpha
Excited state 5: excitation energy (eV) = 4.6410
Total energy for state 5: -154.45920372 au
<S**2> : 1.0085
S( 2) --> V( 1) amplitude = 0.9587 alpha
S( 2) --> V( 14) amplitude = -0.2572 alpha
Excited state 6: excitation energy (eV) = 4.6410
Total energy for state 6: -154.45920372 au
<S**2> : 1.0085
S( 1) --> V( 1) amplitude = 0.9587 alpha
S( 1) --> V( 14) amplitude = -0.2572 alpha
Excited state 7: excitation energy (eV) = 4.9903
Total energy for state 7: -154.44636808 au
<S**2> : 1.0116
S( 1) --> V( 2) amplitude = 0.6576 alpha
S( 1) --> V( 8) amplitude = 0.2261 alpha
S( 2) --> V( 3) amplitude = 0.6576 alpha
S( 2) --> V( 9) amplitude = 0.2261 alpha
Excited state 8: excitation energy (eV) = 5.0441
Total energy for state 8: -154.44439059 au
<S**2> : 1.0083
S( 1) --> V( 2) amplitude = 0.6629 alpha
S( 1) --> V( 8) amplitude = 0.2110 alpha
S( 2) --> V( 3) amplitude = -0.6629 alpha
S( 2) --> V( 9) amplitude = -0.2110 alpha
Excited state 9: excitation energy (eV) = 5.1122
Total energy for state 9: -154.44188469 au
<S**2> : 1.0078
S( 1) --> V( 3) amplitude = 0.6603 alpha
S( 1) --> V( 9) amplitude = 0.2333 alpha
S( 2) --> V( 2) amplitude = 0.6603 alpha
S( 2) --> V( 8) amplitude = 0.2333 alpha
Excited state 10: excitation energy (eV) = 5.1632
Total energy for state 10: -154.44001321 au
<S**2> : 1.0061
S( 1) --> V( 3) amplitude = -0.6658 alpha
S( 1) --> V( 9) amplitude = -0.2182 alpha
S( 2) --> V( 2) amplitude = 0.6658 alpha
S( 2) --> V( 8) amplitude = 0.2182 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 665.03s
System time 0.00s
Wall time 668.31s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.268 -10.267 -10.267 -10.267 -0.974 -0.731 -0.731 -0.598
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.593 -0.469 -0.467 -0.432 -0.432 -0.246 -0.246
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.014 0.023 0.023 0.039 0.067 0.076 0.079 0.086
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g
0.088 0.088 0.095 0.095 0.106 0.110 0.118 0.118
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
0.136 0.152 0.187 0.187 0.204 0.209 0.209 0.231
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.235 0.252 0.272 0.278 0.278 0.289 0.289 0.289
3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g
0.291 0.308 0.341 0.344 0.344 0.346 0.366 0.366
1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
0.386 0.404 0.404 0.424 0.425 0.425 0.430 0.439
10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 A2u 4 B2g
0.447 0.452 0.460 0.460 0.482 0.507 0.519 0.523
3 A2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg
0.523 0.546 0.596 0.609 0.609 0.616 0.657 0.664
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu
0.664 0.668 0.680 0.680 0.711 0.757 0.770 0.770
15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
0.791 0.794 0.819 0.841 0.846 0.846 0.848 0.859
2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu
0.859 0.893 0.903 0.925 0.932 0.932 0.959 0.959
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
0.969 1.010 1.010 1.017 1.029 1.044 1.047 1.083
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
1.086 1.086 1.095 1.115 1.115 1.149 1.154 1.154
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
1.183 1.183 1.229 1.229 1.266 1.291 1.319 1.319
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
1.322 1.325 1.397 1.397 1.410 1.420 1.442 1.458
17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
1.458 1.530 1.569 1.576 1.576 1.586 1.647 1.664
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.664 1.693 1.710 1.710 1.721 1.730 1.801 1.820
25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
1.820 1.824 1.824 1.841 1.911 1.911 1.911 1.943
13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g
1.948 2.018 2.052 2.052 2.096 2.096 2.184 2.220
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
2.226 2.231 2.231 2.402 2.428 2.472 2.509 2.661
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
2.661 2.721 2.725 2.868 2.868 2.883 2.894 2.957
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
2.975 2.982 2.993 3.028 3.028 3.112 3.138 3.138
11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.232 3.232 3.270 3.290 3.305 3.318 3.318 3.320
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
3.349 3.363 3.363 3.471 3.508 3.508 3.547 3.547
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu
3.547 3.587 3.651 3.670 3.674 3.674 3.675 3.675
34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu 19 Eg 19 Eg
3.705 3.752 3.752 3.785 3.841 3.848 3.916 3.923
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
3.923 3.968 3.968 4.044 4.044 4.064 4.095 4.097
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
4.210 4.294 4.294 4.309 4.309 4.364 4.381 4.388
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.492 4.492 4.528 4.589 4.715 4.715 4.733 4.792
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
4.805 4.808 4.862 4.880 4.880 5.083 5.087 5.204
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
5.250 5.250 5.366 5.366 5.496 5.584 5.621 5.621
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.688 5.925 5.976 5.976 6.153 6.588 6.588 6.825
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.338 14.229 15.012 16.413 16.413
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.260 -10.260 -10.260 -10.259 -0.951 -0.705 -0.705 -0.590
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.578 -0.456 -0.424 -0.424 -0.383
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.028 -0.028 0.013 0.023 0.023 0.038 0.066 0.078
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.085 0.088 0.088 0.099 0.099 0.107 0.107 0.110
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g
0.117 0.117 0.151 0.181 0.186 0.186 0.206 0.215
6 Eu 6 Eu 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.215 0.235 0.237 0.251 0.271 0.280 0.280 0.291
8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g
0.293 0.293 0.299 0.310 0.342 0.348 0.348 0.361
3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
0.373 0.373 0.385 0.406 0.406 0.429 0.429 0.435
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g
0.439 0.439 0.452 0.453 0.461 0.461 0.492 0.504
4 A2u 4 B2g 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u
0.522 0.530 0.530 0.546 0.594 0.609 0.609 0.616
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
0.658 0.666 0.666 0.670 0.690 0.690 0.716 0.770
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
0.772 0.772 0.803 0.815 0.832 0.843 0.850 0.850
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
0.853 0.860 0.860 0.896 0.910 0.935 0.941 0.941
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
0.967 0.967 0.974 1.016 1.016 1.019 1.032 1.049
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
1.052 1.083 1.088 1.088 1.099 1.130 1.130 1.155
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
1.161 1.161 1.183 1.183 1.231 1.240 1.270 1.292
10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g
1.323 1.323 1.329 1.335 1.402 1.402 1.415 1.427
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
1.451 1.481 1.481 1.532 1.582 1.585 1.585 1.595
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.663 1.674 1.674 1.696 1.722 1.722 1.740 1.740
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
1.813 1.827 1.827 1.837 1.837 1.852 1.917 1.923
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
1.923 1.951 1.955 2.026 2.064 2.064 2.100 2.100
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
2.199 2.226 2.239 2.239 2.246 2.424 2.437 2.474
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
2.536 2.674 2.674 2.728 2.733 2.901 2.901 2.904
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u
2.909 2.973 2.998 3.008 3.016 3.034 3.034 3.125
22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
3.154 3.154 3.253 3.253 3.277 3.293 3.327 3.332
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u
3.338 3.338 3.368 3.385 3.385 3.482 3.526 3.526
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.559 3.560 3.560 3.610 3.676 3.682 3.691 3.691
24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu
3.697 3.697 3.715 3.763 3.763 3.792 3.852 3.855
19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
3.941 3.948 3.948 3.971 3.971 4.049 4.049 4.075
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
4.119 4.123 4.228 4.297 4.297 4.323 4.323 4.372
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.391 4.410 4.510 4.510 4.537 4.593 4.720 4.720
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.735 4.796 4.808 4.822 4.880 4.880 4.884 5.091
15 B2g 26 B1g 15 B2u 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
5.097 5.202 5.264 5.264 5.372 5.372 5.498 5.589
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.624 5.624 5.691 5.943 5.982 5.982 6.156 6.592
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.592 6.829 7.342 14.239 15.024 16.423 16.423
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 -0.467759 0.527750
2 C -0.467759 0.527750
3 C -0.467759 0.527750
4 C -0.467759 0.527750
5 H 0.467759 -0.027750
6 H 0.467759 -0.027750
7 H 0.467759 -0.027750
8 H 0.467759 -0.027750
--------------------------------------------------------
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 -21.9425 XY -0.0000 YY -21.9425
XZ 0.0000 YZ -0.0000 ZZ -27.2717
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 -112.1669 XXXY -0.0000 XXYY -46.1920
XYYY -0.0000 YYYY -112.1669 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -31.0118 XYZZ -0.0000 YYZZ -31.0118
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.8600
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2207:23:242021MonMar2207:23:242021\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: 799.18s(wall), 795.21s(cpu)
Mon Mar 22 07:23:24 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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#!/bin/bash
#SBATCH --job-name=SF-CAMB3LYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_CAMB3LYP_avtz.inp CBD_sf_td_CAMB3LYP_avtz.log

49
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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/CAMB3LYP/AVTZ
input file: CBD_sf_td_CAMB3LYP_avtz.inp
output file: CBD_sf_td_CAMB3LYP_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: qchem28875
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem28875
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem28875
workdir0: /mnt/beegfs/tmpdir/qchem28875
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem28875/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem28875.0 -- /mnt/beegfs/tmpdir/qchem28875.-1
rm -rf /mnt/beegfs/tmpdir/qchem28875