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$comment
SF-CAM-B3LYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
N_FROZEN_CORE = 0
$end

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Running Job 1 of 1 be_cam_b3lyp.inp
qchem be_cam_b3lyp.inp_20662.0 /mnt/beegfs/tmpdir/qchem20662/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_cam_b3lyp.inp_20662.0 /mnt/beegfs/tmpdir/qchem20662/
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 Tue Feb 23 09:06:24 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem20662//
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: 6
NElect 4
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CAM-B3LYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
N_FROZEN_CORE = 0
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Be 0.0000000000 0.0000000000 0.0000000000
----------------------------------------------------------------
Molecular Point Group Kh NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 3 alpha and 1 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 6-31G
There are 3 shells and 9 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-12 yielded 6 shell pairs
There are 57 function pairs
Smallest overlap matrix eigenvalue = 1.29E-01
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 4.000000 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 -14.6442709570 5.36e-03
2 -14.5450795886 5.84e-03
3 -14.5497652022 3.29e-03
4 -14.5519449588 2.43e-04
5 -14.5519535984 6.67e-05
6 -14.5519544963 2.67e-06
7 -14.5519544977 2.71e-08
8 -14.5519544977 3.75e-09
9 -14.5519544977 1.15e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 0.12s wall 0.00s
<S^2> = 2.000000107
SCF energy in the final basis set = -14.5519544977
Total energy in the final basis set = -14.5519544977
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 16 4 0.037936 0.008732
2 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -2.2319
Total energy for state 1: -14.63397498 au
<S**2> : 0.0014
S( 2) --> S( 1) amplitude = 0.9950 alpha
Excited state 2: excitation energy (eV) = 0.9546
Total energy for state 2: -14.51687236 au
<S**2> : 1.9597
S( 1) --> S( 1) amplitude = 0.7955 alpha
S( 2) --> V( 2) amplitude = -0.6001 alpha
Excited state 3: excitation energy (eV) = 1.2202
Total energy for state 3: -14.50711271 au
<S**2> : 1.0000
S( 2) --> V( 1) amplitude = 0.9956 alpha
Excited state 4: excitation energy (eV) = 1.2202
Total energy for state 4: -14.50711271 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = 0.9956 alpha
Excited state 5: excitation energy (eV) = 2.3221
Total energy for state 5: -14.46661970 au
<S**2> : 0.0432
S( 1) --> S( 1) amplitude = 0.6027 alpha
S( 2) --> V( 2) amplitude = 0.7941 alpha
Excited state 6: excitation energy (eV) = 4.7882
Total energy for state 6: -14.37599133 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 0.9947 alpha
Excited state 7: excitation energy (eV) = 4.7882
Total energy for state 7: -14.37599133 au
<S**2> : 1.0000
S( 1) --> S( 2) amplitude = 0.9947 alpha
Excited state 8: excitation energy (eV) = 5.7016
Total energy for state 8: -14.34242556 au
<S**2> : 0.0081
S( 1) --> V( 2) amplitude = 0.9912 alpha
Excited state 9: excitation energy (eV) = 9.5378
Total energy for state 9: -14.20144681 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9956 alpha
Excited state 10: excitation energy (eV) = 9.5378
Total energy for state 10: -14.20144681 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9956 alpha
Excited state 11: excitation energy (eV) = 9.9622
Total energy for state 11: -14.18584942 au
<S**2> : 0.9976
S( 2) --> V( 5) amplitude = 0.9878 alpha
Excited state 12: excitation energy (eV) = 10.6507
Total energy for state 12: -14.16054719 au
<S**2> : 0.9982
S( 1) --> V( 5) amplitude = 0.1712 alpha
S( 2) --> V( 6) amplitude = 0.9836 alpha
Excited state 13: excitation energy (eV) = 13.1320
Total energy for state 13: -14.06936223 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.9947 alpha
Excited state 14: excitation energy (eV) = 13.1320
Total energy for state 14: -14.06936223 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9947 alpha
Excited state 15: excitation energy (eV) = 13.9190
Total energy for state 15: -14.04044059 au
<S**2> : 0.9924
S( 1) --> V( 5) amplitude = 0.9798 alpha
S( 2) --> V( 6) amplitude = -0.1713 alpha
Excited state 16: excitation energy (eV) = 14.4877
Total energy for state 16: -14.01954043 au
<S**2> : 0.9995
S( 1) --> V( 6) amplitude = 0.9907 alpha
Excited state 17: excitation energy (eV) = 104.9796
Total energy for state 17: -10.69402351 au
<S**2> : 1.0008
D( 1) --> S( 1) amplitude = 0.9928
Excited state 18: excitation energy (eV) = 108.5118
Total energy for state 18: -10.56421928 au
<S**2> : 2.0000
D( 1) --> V( 1) amplitude = 0.9784
D( 1) --> V( 4) amplitude = -0.2069
Excited state 19: excitation energy (eV) = 108.5118
Total energy for state 19: -10.56421927 au
<S**2> : 2.0000
D( 1) --> S( 2) amplitude = 0.9784
D( 1) --> V( 3) amplitude = -0.2069
Excited state 20: excitation energy (eV) = 109.4347
Total energy for state 20: -10.53030466 au
<S**2> : 1.0004
D( 1) --> V( 2) amplitude = 0.9777
D( 1) --> V( 5) amplitude = 0.2099
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.06s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-4.1706 -0.3201 -0.1809
-- Virtual --
-0.0060 -0.0060 0.3108 0.3302 0.3302 0.3486
Beta MOs
-- Occupied --
-4.1493
-- Virtual --
-0.0808 0.0328 0.0328 0.0619 0.3369 0.3369 0.3647 0.3785
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 Be -0.000000 2.000000
--------------------------------------------------------
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 -5.7905 XY -0.0000 YY -10.4667
XZ 0.0000 YZ 0.0000 ZZ -5.7905
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 -11.1269 XXXY -0.0000 XXYY -6.5910
XYYY -0.0000 YYYY -28.4191 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -3.7090 XYZZ -0.0000 YYZZ -6.5910
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.1269
-----------------------------------------------------------------
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.000 kcal/mol
Vibrational Enthalpy: 0.000 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 32.544 cal/mol.K
Rotational Entropy: 0.000 cal/mol.K
Vibrational Entropy: 0.000 cal/mol.K
Total Enthalpy: 1.481 kcal/mol
Total Entropy: 32.544 cal/mol.K
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31G\e1(3)\emonino\TueFeb2309:06:242021TueFeb2309:06:242021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@
Total job time: 0.47s(wall), 0.21s(cpu)
Tue Feb 23 09:06:24 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

42
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.inp Normal file
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$comment
SF-CAM-B3LYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

549
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.log Normal file
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@ -0,0 +1,549 @@
Running Job 1 of 1 cbutadiene_rect_sf_cam_b3lyp.inp
qchem cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/
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 Tue Feb 23 08:23:25 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem27249//
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-CAM-B3LYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 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 cc-pVTZ
There are 64 shells and 200 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) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 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 -39.6080643619 2.23e-02
2 -341.1311255826 3.47e+00
3 -340.1216276170 3.47e+00
4 -339.7838206977 3.47e+00
5 -340.4374181545 3.47e+00
6 -339.9295340114 3.47e+00
7 -341.7856889121 3.47e+00
8 -341.9512189539 3.47e+00
9 -341.8917202326 3.47e+00
10 -344.8744481450 3.47e+00
11 -344.0386604062 3.47e+00
12 -345.1320252932 3.47e+00
13 -345.0765649124 3.47e+00
14 -335.5233900683 3.47e+00
15 -337.7260825286 3.46e+00
16 -336.6449706965 3.47e+00
17 -23.8405685031 1.55e-01
18 -145.7419332630 3.57e-02
19 -147.0404199252 1.68e-02
20 -151.8228589606 1.12e-02
21 -154.5508728413 1.25e-03
22 -154.5945005744 2.71e-04
23 -154.5957558131 4.07e-05
24 -154.5958079278 9.32e-06
25 -154.5958114292 2.41e-06
26 -154.5958116537 6.45e-07
27 -154.5958116820 2.07e-07
28 -154.5958116900 3.45e-08
29 -154.5958116895 5.08e-09
30 -154.5958116893 5.41e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 85.97s wall 87.00s
<S^2> = 2.005560789
SCF energy in the final basis set = -154.5958116893
Total energy in the final basis set = -154.5958116893
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.009842 0.000599
2 0 20 0.001484 0.000288
3 0 20 0.000376 0.000083
4 4 16 0.000150 0.000037
5 12 8 0.000934 0.000868
6 17 3 0.000251 0.000233
7 18 2 0.000059 0.000052
8 19 1 0.000013 0.000008
9 19 1 0.000007 0.000001
10 20 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) = -0.8728
Total energy for state 1: -154.62788799 au
<S**2> : 0.0133
S( 2) --> S( 1) amplitude = 0.9942 alpha
Excited state 2: excitation energy (eV) = 0.9177
Total energy for state 2: -154.56208570 au
<S**2> : 1.9977
S( 1) --> S( 1) amplitude = 0.6514 alpha
S( 2) --> S( 2) amplitude = 0.7558 alpha
Excited state 3: excitation energy (eV) = 1.5061
Total energy for state 3: -154.54046195 au
<S**2> : 0.0213
S( 1) --> S( 1) amplitude = 0.7564 alpha
S( 2) --> S( 2) amplitude = -0.6520 alpha
Excited state 4: excitation energy (eV) = 3.3649
Total energy for state 4: -154.47215386 au
<S**2> : 0.0206
S( 1) --> S( 2) amplitude = 0.9914 alpha
Excited state 5: excitation energy (eV) = 4.0934
Total energy for state 5: -154.44538343 au
<S**2> : 1.0113
D( 13) --> S( 1) amplitude = 0.9929
Excited state 6: excitation energy (eV) = 4.9619
Total energy for state 6: -154.41346507 au
<S**2> : 1.0087
S( 2) --> V( 2) amplitude = 0.9198 alpha
S( 2) --> V( 6) amplitude = -0.3695 alpha
Excited state 7: excitation energy (eV) = 5.1413
Total energy for state 7: -154.40687108 au
<S**2> : 1.0057
D( 11) --> S( 1) amplitude = -0.5820
S( 2) --> V( 5) amplitude = 0.8071 alpha
Excited state 8: excitation energy (eV) = 5.1507
Total energy for state 8: -154.40652606 au
<S**2> : 1.0087
S( 2) --> V( 1) amplitude = 0.9921 alpha
Excited state 9: excitation energy (eV) = 5.6969
Total energy for state 9: -154.38645592 au
<S**2> : 1.0103
S( 2) --> V( 3) amplitude = 0.9867 alpha
Excited state 10: excitation energy (eV) = 5.9239
Total energy for state 10: -154.37811332 au
<S**2> : 1.0125
D( 12) --> S( 1) amplitude = 0.3899
S( 2) --> V( 4) amplitude = 0.8999 alpha
Excited state 11: excitation energy (eV) = 5.9827
Total energy for state 11: -154.37595082 au
<S**2> : 1.0146
D( 12) --> S( 1) amplitude = 0.9135
S( 2) --> V( 4) amplitude = -0.3854 alpha
Excited state 12: excitation energy (eV) = 6.0360
Total energy for state 12: -154.37399107 au
<S**2> : 1.0118
D( 10) --> S( 1) amplitude = -0.4126
D( 13) --> S( 2) amplitude = 0.9056
Excited state 13: excitation energy (eV) = 6.4529
Total energy for state 13: -154.35867140 au
<S**2> : 1.0090
D( 10) --> S( 1) amplitude = 0.9050
D( 13) --> S( 2) amplitude = 0.4132
Excited state 14: excitation energy (eV) = 6.4598
Total energy for state 14: -154.35841928 au
<S**2> : 1.0054
D( 11) --> S( 1) amplitude = 0.8096
S( 2) --> V( 5) amplitude = 0.5840 alpha
Excited state 15: excitation energy (eV) = 6.5657
Total energy for state 15: -154.35452488 au
<S**2> : 1.0091
S( 2) --> V( 2) amplitude = 0.3705 alpha
S( 2) --> V( 6) amplitude = 0.9123 alpha
Excited state 16: excitation energy (eV) = 7.1308
Total energy for state 16: -154.33375785 au
<S**2> : 1.0108
S( 1) --> V( 2) amplitude = 0.9108 alpha
S( 1) --> V( 6) amplitude = -0.3877 alpha
Excited state 17: excitation energy (eV) = 7.3932
Total energy for state 17: -154.32411788 au
<S**2> : 1.0124
S( 1) --> V( 1) amplitude = 0.9807 alpha
Excited state 18: excitation energy (eV) = 7.5571
Total energy for state 18: -154.31809507 au
<S**2> : 1.0078
S( 2) --> V( 7) amplitude = 0.9906 alpha
Excited state 19: excitation energy (eV) = 7.9862
Total energy for state 19: -154.30232252 au
<S**2> : 1.0116
S( 1) --> V( 3) amplitude = 0.9814 alpha
Excited state 20: excitation energy (eV) = 8.0400
Total energy for state 20: -154.30034628 au
<S**2> : 1.0172
D( 12) --> S( 2) amplitude = -0.9862
---------------------------------------------------
SETman timing summary (seconds)
CPU time 182.30s
System time 0.00s
Wall time 185.11s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.269 -10.268 -10.268 -10.268 -0.967 -0.769 -0.696 -0.596
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.594 -0.470 -0.466 -0.465 -0.387 -0.288 -0.204
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.088 0.101 0.104 0.120 0.123 0.172 0.218 0.243
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.282 0.297 0.306 0.340 0.357 0.384 0.385 0.401
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
0.408 0.455 0.460 0.489 0.490 0.498 0.522 0.567
8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g
0.576 0.582 0.668 0.715 0.756 0.761 0.774 0.802
8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.893 0.934 0.950 0.971 0.994 1.020 1.034 1.047
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
1.057 1.073 1.103 1.143 1.163 1.199 1.218 1.241
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.296 1.329 1.334 1.355 1.357 1.365 1.372 1.453
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.480 1.589 1.607 1.628 1.649 1.692 1.763 1.797
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.874 1.893 1.992 2.160 2.193 2.346 2.389 2.410
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.424 2.427 2.428 2.476 2.531 2.571 2.584 2.657
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.669 2.710 2.758 2.765 2.782 2.791 2.939 2.941
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
2.962 2.968 3.002 3.023 3.024 3.033 3.061 3.106
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.117 3.152 3.181 3.201 3.204 3.210 3.240 3.249
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.325 3.340 3.362 3.394 3.429 3.473 3.512 3.526
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.542 3.549 3.600 3.613 3.639 3.650 3.651 3.654
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.666 3.758 3.812 3.864 3.868 3.876 3.928 3.939
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
3.996 4.010 4.012 4.040 4.057 4.089 4.093 4.219
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
4.224 4.248 4.345 4.395 4.434 4.464 4.465 4.525
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
4.595 4.732 4.749 4.757 4.837 4.882 4.910 4.919
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
4.942 4.981 5.070 5.100 5.113 5.172 5.185 5.220
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.264 5.331 5.727 5.738 5.760 5.775 6.087 6.228
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.362 6.373 6.817 7.017 7.643 7.673 7.807 8.196
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.335 8.393 8.461 9.444 9.595 11.478 14.694 19.544
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.620
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.261 -10.261 -10.260 -10.260 -0.944 -0.741 -0.672 -0.588
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.579 -0.462 -0.453 -0.378 -0.378
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.059 0.012 0.103 0.110 0.123 0.127 0.166 0.179
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
0.225 0.245 0.284 0.312 0.313 0.354 0.380 0.399
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.408 0.412 0.417 0.467 0.484 0.494 0.495 0.506
8 Ag 2 B3g 6 B2u 7 B3u 2 Au 9 Ag 8 B3u 7 B2u
0.528 0.574 0.584 0.606 0.701 0.718 0.765 0.773
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g
0.791 0.819 0.898 0.939 0.959 0.977 1.000 1.043
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
1.043 1.051 1.068 1.095 1.108 1.147 1.177 1.203
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.220 1.254 1.317 1.335 1.342 1.362 1.370 1.373
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g
1.390 1.465 1.504 1.595 1.612 1.654 1.659 1.697
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g
1.778 1.826 1.900 1.904 2.008 2.164 2.202 2.360
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.412 2.422 2.436 2.453 2.462 2.492 2.545 2.592
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.600 2.663 2.696 2.734 2.770 2.778 2.796 2.801
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
2.951 2.971 2.973 2.987 3.024 3.038 3.041 3.051
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u
3.089 3.134 3.144 3.170 3.188 3.224 3.228 3.234
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.260 3.267 3.330 3.367 3.377 3.408 3.436 3.480
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.517 3.548 3.550 3.556 3.619 3.633 3.653 3.671
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 21 B1g
3.671 3.671 3.675 3.761 3.826 3.871 3.877 3.889
10 Au 11 B3g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
3.933 3.945 4.012 4.026 4.032 4.040 4.061 4.104
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
4.106 4.227 4.241 4.265 4.349 4.396 4.434 4.470
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.473 4.526 4.622 4.760 4.764 4.765 4.852 4.883
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
4.920 4.921 4.968 4.985 5.074 5.102 5.129 5.187
30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.208 5.232 5.269 5.334 5.731 5.741 5.777 5.780
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
6.098 6.233 6.366 6.384 6.823 7.023 7.651 7.690
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.816 8.211 8.341 8.410 8.476 9.452 9.602 11.485
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.703 19.550 29.629
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.159298 0.513201
2 C -0.159298 0.513201
3 C -0.159298 0.513201
4 C -0.159298 0.513201
5 H 0.159298 -0.013201
6 H 0.159298 -0.013201
7 H 0.159298 -0.013201
8 H 0.159298 -0.013201
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.8553 XY 0.0000 YY -22.5570
XZ -0.0000 YZ 0.0000 ZZ -27.0790
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 -135.1984 XXXY -0.0000 XXYY -32.7406
XYYY 0.0000 YYYY -115.5712 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -32.0165 XYZZ -0.0000 YYZZ -28.5219
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6941
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:27:572021TueFeb2308:27:572021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
Total job time: 271.76s(wall), 268.52s(cpu)
Tue Feb 23 08:27:57 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

39
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$comment
SF-CAM-B3LYP
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

672
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Running Job 1 of 1 cbutadiene_square_sf_cam_b3lyp.inp
qchem cbutadiene_square_sf_cam_b3lyp.inp_27063.0 /mnt/beegfs/tmpdir/qchem27063/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_cam_b3lyp.inp_27063.0 /mnt/beegfs/tmpdir/qchem27063/
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 Tue Feb 23 08:22:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem27063//
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-CAM-B3LYP
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0175266581 -0.0000000000 -0.0000000000
2 C -0.0000000000 1.0175266581 0.0000000000
3 C -1.0175266581 0.0000000000 0.0000000000
4 C -0.0000000000 -1.0175266581 -0.0000000000
5 H 2.0905266581 -0.0000000000 -0.0000000000
6 H -0.0000000000 2.0905266581 -0.0000000000
7 H -2.0905266581 -0.0000000000 0.0000000000
8 H 0.0000000000 -2.0905266581 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.49319151 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 cc-pVTZ
There are 64 shells and 200 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) 1.439000
C ( 3) 2.035053 1.439000
C ( 4) 1.439000 2.035053 1.439000
H ( 5) 1.073000 2.325008 3.108053 2.325008
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
H ( 7)
H ( 8) 2.956451
A cutoff of 1.0D-12 yielded 2054 shell pairs
There are 20304 function pairs
Smallest overlap matrix eigenvalue = 3.56E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
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 10.376820 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 -39.4123028969 2.16e-02
2 -446.2006625555 2.72e+00
3 -441.0605269512 2.72e+00
4 -441.4962586389 2.72e+00
5 -440.3236850489 2.72e+00
6 -438.0106603094 2.72e+00
7 -428.6750842426 2.72e+00
8 -429.8692355434 2.72e+00
9 -419.8410597881 2.72e+00
10 -411.7009598710 2.72e+00
11 -411.9678742295 2.72e+00
12 -400.1088375752 2.71e+00
13 -407.8950998667 2.71e+00
14 -408.4985228733 2.71e+00
15 -402.3218323623 2.71e+00
16 -399.5575683825 2.71e+00
17 126.3190210371 1.30e-01
18 -7306.5639942355 2.52e+01
19 407.3020384710 1.99e+00
20 603.3640133840 2.35e+00
21 724.3314057407 2.82e+00
22 -105.5477296538 6.68e-02
23 -119.4237986869 5.74e-02
24 -116.6885522667 6.30e-02
25 -115.3871194117 5.95e-02
26 -132.9294659529 4.39e-02
27 -222.5007371491 6.86e-01
28 -221.7003232266 6.66e-01
29 -243.0424600081 7.05e-01
30 -212.8078144434 3.41e-01
31 3142.9009810082 1.27e+01
32 3279.7475689524 1.23e+01
33 3495.3630361943 9.64e+00
34 -7764.5917249756 2.10e+01
35 -5898.7989720479 1.90e+01
36 -6213.7963142885 2.19e+01
37 -27824.8670324635 1.40e+02
38 -3143.8758066093 1.88e+01
39 -1289.0470498449 3.65e+00
40 -19424.0072540778 1.08e+02
41 -8674.6049069959 3.70e+01
42 137.2489616130 1.09e+00
43 69.1984112505 1.09e+00
44 -164.3845609973 6.18e-01
45 -110.1174129430 2.30e+00
46 45.4910970944 1.95e-01
47 -59028.0934329574 1.29e+02
48 -203568.5991487706 3.42e+02
49 -112569.2753962744 1.95e+02
50 1805.0184839541 1.48e+01
51 -208450.5149388188 3.97e+02
52 -164527.0042603818 3.30e+02
53 -165825.0382692662 3.33e+02
54 -168979.6763598159 3.46e+02
55 4338.1486466152 1.29e+01
56 4760.0488161033 1.32e+01
57 5163.8891362043 1.02e+01
58 81198.4687704102 1.08e+02
59 -1671.0397501451 6.76e+00
60 497.9151999302 4.15e+00
61 -1001.8108073285 2.58e+00
62 5001.6841280622 1.04e+01
63 51674.7520017186 1.07e+02
64 80.2655848219 4.14e-01
65 -98.0292258134 9.67e-01
66 -257.4222671064 1.72e+00
67 -194.4863182313 3.18e-01
68 -77.5049260683 1.47e-01
69 9637.2367211785 2.15e+02
70 -89319.9445929924 7.74e+02
71 7748.3760009807 3.32e+01
72 2388.2069004934 1.24e+01
73 4854.4265638129 2.06e+01
74 4505.2476502460 2.21e+01
75 612.7513019800 1.12e+02
76 -110.0281823242 4.83e-02
77 -168.3775330080 9.09e-01
78 -95.8453342599 5.34e-01
79 -121.0705451759 6.26e-01
80 -131.8779454644 6.74e-01
81 -157.9028999775 7.99e-01
82 -238.9105092846 1.14e+00
83 -240.2478042272 1.15e+00
84 -226.8788291887 1.11e+00
85 98.4537070958 5.05e-01
86 -197.8553552615 9.06e-01
87 -288.5732325814 1.21e+00
88 -275.2790709777 1.11e+00
89 -291.1654386624 1.16e+00
90 -165.3335019430 6.61e-01
91 -105.4491942955 3.23e-01
92 -186.8028889796 5.98e-01
93 -10190.2221556254 1.24e+02
94 -19441.1129669745 1.55e+02
95 -1031.6760194112 4.78e+00
96 -1242.2244678655 5.74e+00
97 -2482.2551877766 4.09e+00
98 -1472.4939651735 2.63e+00
99 -1368.2751658898 2.44e+00
100 -3593.8814630666 5.73e+00
101 -289.9062373192 4.84e-01
102 -247.7250990298 3.40e-01
103 -1238.4399541470 4.60e+00
104 -1194.9012122295 4.52e+00
105 -201.4445324555 2.04e-01
106 -535429.2854689615 1.22e+03
107 -135.2199130861 1.83e+00
108 737775.3066596958 1.36e+03
109 707303.4224272289 1.62e+03
110 738828.2098603486 1.65e+03
111 -44.9820305462 1.01e-01
112 -54.7074471646 1.78e-01
113 14953.0741673489 4.32e+01
114 -6583.3744255755 1.06e+02
115 -9929.0944895802 1.07e+02
116 9067.8689316504 7.67e+01
117 16688.4302585782 4.95e+01
118 -4341.0526248091 1.09e+01
119 12445.1974820742 4.63e+01
120 11596.6870227502 2.70e+01
121 -101.4600060884 8.21e-02
122 1208.0087454645 2.34e+00
123 -128.1095798940 5.07e-02
124 -39.0065778183 4.15e-01
125 -106.8431298032 2.46e-01
126 -108.4112157585 2.66e-01
127 -110.1693928728 2.53e-01
128 -105.6841189335 2.46e-01
129 -103.4775571303 2.43e-01
130 -111.0426666005 2.34e-01
131 -106.4225990168 2.30e-01
132 -100.0282001420 2.46e-01
133 -100.4854926780 2.45e-01
134 -106.7988931157 2.38e-01
135 -107.4354177875 2.30e-01
136 -153.7114858092 1.34e-02
137 -154.4660529456 3.07e-03
138 -154.5523273332 2.04e-03
139 -154.6307277382 1.05e-04
140 -154.6307963170 2.33e-05
141 -154.6307677060 6.85e-06
142 -154.6307482284 7.40e-07
143 -154.6307490402 2.48e-07
144 -154.6307492774 6.49e-08
145 -154.6307492609 1.06e-08
146 -154.6307492674 1.85e-09
147 -154.6307492659 3.00e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 347.79s wall 349.00s
<S^2> = 2.005466057
SCF energy in the final basis set = -154.6307492659
Total energy in the final basis set = -154.6307492659
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.010184 0.000682
2 0 20 0.002479 0.000528
3 0 20 0.000641 0.000147
4 4 16 0.000116 0.000017
5 10 10 0.000026 0.000004
6 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.9129
Total energy for state 1: -154.59720217 au
<S**2> : 0.0217
S( 1) --> S( 1) amplitude = 0.7029 alpha
S( 2) --> S( 2) amplitude = 0.7029 alpha
Excited state 2: excitation energy (eV) = 0.9251
Total energy for state 2: -154.59675272 au
<S**2> : 2.0086
S( 1) --> S( 1) amplitude = -0.7055 alpha
S( 2) --> S( 2) amplitude = 0.7055 alpha
Excited state 3: excitation energy (eV) = 1.5078
Total energy for state 3: -154.57533929 au
<S**2> : 0.0099
S( 1) --> S( 2) amplitude = 0.7061 alpha
S( 2) --> S( 1) amplitude = -0.7061 alpha
Excited state 4: excitation energy (eV) = 1.5895
Total energy for state 4: -154.57233639 au
<S**2> : 0.0087
S( 1) --> S( 2) amplitude = 0.7063 alpha
S( 2) --> S( 1) amplitude = 0.7063 alpha
Excited state 5: excitation energy (eV) = 6.1680
Total energy for state 5: -154.40407897 au
<S**2> : 1.0118
S( 2) --> V( 1) amplitude = 0.9690 alpha
S( 2) --> V( 4) amplitude = 0.2113 alpha
Excited state 6: excitation energy (eV) = 6.1680
Total energy for state 6: -154.40407897 au
<S**2> : 1.0118
S( 1) --> V( 1) amplitude = 0.9690 alpha
S( 1) --> V( 4) amplitude = -0.2113 alpha
Excited state 7: excitation energy (eV) = 6.1827
Total energy for state 7: -154.40353825 au
<S**2> : 1.0126
D( 12) --> S( 1) amplitude = 0.7034
D( 13) --> S( 2) amplitude = 0.7034
Excited state 8: excitation energy (eV) = 6.1892
Total energy for state 8: -154.40330005 au
<S**2> : 1.0056
D( 10) --> S( 1) amplitude = 0.5844
S( 1) --> V( 5) amplitude = 0.8046 alpha
Excited state 9: excitation energy (eV) = 6.1892
Total energy for state 9: -154.40330005 au
<S**2> : 1.0056
D( 10) --> S( 2) amplitude = 0.5844
S( 2) --> V( 5) amplitude = 0.8046 alpha
Excited state 10: excitation energy (eV) = 6.2268
Total energy for state 10: -154.40191893 au
<S**2> : 1.0136
D( 12) --> S( 1) amplitude = -0.7026
D( 13) --> S( 2) amplitude = 0.7026
Excited state 11: excitation energy (eV) = 6.4468
Total energy for state 11: -154.39383470 au
<S**2> : 1.0159
S( 1) --> V( 2) amplitude = 0.6959 alpha
S( 2) --> V( 3) amplitude = 0.6959 alpha
Excited state 12: excitation energy (eV) = 6.4915
Total energy for state 12: -154.39219046 au
<S**2> : 1.0128
S( 1) --> V( 2) amplitude = 0.6971 alpha
S( 2) --> V( 3) amplitude = -0.6971 alpha
Excited state 13: excitation energy (eV) = 6.5036
Total energy for state 13: -154.39174726 au
<S**2> : 1.0174
D( 12) --> S( 2) amplitude = 0.6903
D( 13) --> S( 1) amplitude = -0.6903
Excited state 14: excitation energy (eV) = 6.5057
Total energy for state 14: -154.39166953 au
<S**2> : 1.0082
D( 12) --> S( 2) amplitude = 0.7034
D( 13) --> S( 1) amplitude = 0.7034
Excited state 15: excitation energy (eV) = 6.6820
Total energy for state 15: -154.38519113 au
<S**2> : 1.0071
S( 1) --> V( 3) amplitude = 0.6857 alpha
S( 1) --> V( 7) amplitude = -0.1634 alpha
S( 2) --> V( 2) amplitude = 0.6857 alpha
S( 2) --> V( 6) amplitude = -0.1634 alpha
Excited state 16: excitation energy (eV) = 6.7240
Total energy for state 16: -154.38364779 au
<S**2> : 1.0069
S( 1) --> V( 3) amplitude = -0.6785 alpha
S( 2) --> V( 2) amplitude = 0.6785 alpha
Excited state 17: excitation energy (eV) = 7.0671
Total energy for state 17: -154.37103952 au
<S**2> : 1.0162
D( 11) --> S( 2) amplitude = 0.9766
S( 1) --> V( 4) amplitude = 0.1754 alpha
Excited state 18: excitation energy (eV) = 7.0671
Total energy for state 18: -154.37103952 au
<S**2> : 1.0162
D( 11) --> S( 1) amplitude = 0.9766
S( 2) --> V( 4) amplitude = 0.1754 alpha
Excited state 19: excitation energy (eV) = 7.1518
Total energy for state 19: -154.36792476 au
<S**2> : 1.0087
D( 11) --> S( 2) amplitude = -0.1792
S( 1) --> V( 1) amplitude = 0.2166 alpha
S( 1) --> V( 4) amplitude = 0.9527 alpha
Excited state 20: excitation energy (eV) = 7.1518
Total energy for state 20: -154.36792476 au
<S**2> : 1.0087
D( 11) --> S( 1) amplitude = -0.1792
S( 2) --> V( 1) amplitude = -0.2166 alpha
S( 2) --> V( 4) amplitude = 0.9527 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 139.65s
System time 0.00s
Wall time 141.54s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.265 -10.265 -10.265 -10.265 -0.972 -0.730 -0.730 -0.596
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.592 -0.467 -0.465 -0.430 -0.430 -0.244 -0.244
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.091 0.101 0.115 0.115 0.125 0.217 0.217 0.217
1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu
0.284 0.297 0.325 0.370 0.370 0.373 0.373 0.384
2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g
0.405 0.456 0.489 0.489 0.489 0.518 0.518 0.524
6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.571 0.605 0.650 0.739 0.739 0.768 0.768 0.802
2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g
0.892 0.947 0.958 0.969 1.035 1.035 1.040 1.053
7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg
1.053 1.059 1.115 1.115 1.198 1.198 1.203 1.214
4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g
1.307 1.328 1.329 1.363 1.363 1.368 1.368 1.456
1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g
1.474 1.616 1.635 1.638 1.650 1.720 1.720 1.838
4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg
1.838 1.900 2.005 2.186 2.186 2.423 2.423 2.431
6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 11 B1g
2.433 2.433 2.438 2.442 2.516 2.539 2.627 2.627
16 Eu 16 Eu 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu
2.686 2.686 2.799 2.799 2.811 2.851 2.913 2.925
7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g
2.937 2.937 2.982 3.040 3.040 3.063 3.129 3.131
19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg
3.131 3.155 3.185 3.185 3.191 3.198 3.232 3.232
9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg
3.307 3.350 3.366 3.429 3.429 3.547 3.554 3.554
16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu
3.578 3.603 3.616 3.616 3.621 3.636 3.636 3.652
3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u
3.672 3.816 3.816 3.822 3.866 3.919 3.933 3.933
15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg
3.962 3.962 4.016 4.045 4.078 4.092 4.092 4.216
25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g
4.296 4.363 4.407 4.407 4.409 4.409 4.483 4.523
9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g
4.693 4.699 4.699 4.746 4.851 4.865 4.916 4.916
4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu
5.003 5.009 5.113 5.153 5.153 5.193 5.193 5.230
18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u
5.233 5.306 5.750 5.750 5.782 5.789 6.267 6.376
9 A2g 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g
6.385 6.385 6.964 6.964 7.619 7.858 8.019 8.019
31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu
8.293 8.293 8.506 9.481 9.510 11.518 16.964 16.964
34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu
29.790
24 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.258 -10.257 -10.257 -10.257 -0.949 -0.703 -0.703 -0.588
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.577 -0.454 -0.422 -0.422 -0.380
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.021 -0.021 0.103 0.118 0.118 0.129 0.169 0.222
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu
0.222 0.224 0.286 0.312 0.329 0.390 0.390 0.396
5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg
0.396 0.401 0.405 0.486 0.494 0.496 0.496 0.523
2 Eg 4 B1g 6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu
0.523 0.531 0.577 0.626 0.686 0.742 0.742 0.785
8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg
0.785 0.820 0.897 0.952 0.970 0.973 1.040 1.040
3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu
1.048 1.070 1.075 1.075 1.119 1.119 1.205 1.212
3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu
1.212 1.216 1.328 1.335 1.337 1.368 1.368 1.387
12 Eu 3 A2g 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg
1.387 1.468 1.498 1.621 1.644 1.654 1.661 1.731
5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu
1.731 1.868 1.868 1.906 2.024 2.193 2.193 2.442
14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g
2.447 2.448 2.449 2.449 2.451 2.476 2.534 2.551
2 B1u 13 A1g 16 Eu 16 Eu 6 A2u 5 B2u 7 A2u 6 B2g
2.636 2.636 2.712 2.712 2.813 2.813 2.831 2.853
17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g
2.930 2.940 2.955 2.955 3.001 3.062 3.062 3.088
5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u
3.148 3.153 3.153 3.180 3.205 3.210 3.210 3.225
3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u
3.252 3.252 3.312 3.379 3.381 3.436 3.436 3.551
10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 8 B2g
3.565 3.565 3.583 3.625 3.636 3.639 3.639 3.642
22 Eu 22 Eu 3 A1u 17 A1g 9 A2u 11 Eg 11 Eg 23 Eu
3.642 3.669 3.693 3.818 3.818 3.838 3.867 3.921
23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u
3.954 3.954 3.972 3.972 4.038 4.045 4.082 4.106
12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg
4.106 4.224 4.317 4.366 4.407 4.407 4.432 4.432
13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg
4.487 4.525 4.710 4.710 4.719 4.761 4.857 4.879
19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g
4.917 4.917 5.012 5.028 5.125 5.169 5.169 5.197
28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu
5.197 5.240 5.253 5.308 5.755 5.755 5.785 5.806
29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u
6.273 6.380 6.396 6.396 6.970 6.970 7.636 7.867
22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g
8.026 8.026 8.309 8.309 8.522 9.489 9.516 11.525
33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g
16.972 16.972 29.798
35 Eu 35 Eu 24 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.160223 0.513010
2 C -0.160223 0.513010
3 C -0.160223 0.513010
4 C -0.160223 0.513010
5 H 0.160223 -0.013010
6 H 0.160223 -0.013010
7 H 0.160223 -0.013010
8 H 0.160223 -0.013010
--------------------------------------------------------
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 -21.7412 XY -0.0000 YY -21.7412
XZ 0.0000 YZ -0.0000 ZZ -26.9827
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 -109.8575 XXXY -0.0000 XXYY -45.5507
XYYY -0.0000 YYYY -109.8575 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -29.7443 XYZZ -0.0000 YYZZ -29.7443
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -32.4278
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:30:142021TueFeb2308:30:142021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@
Total job time: 491.03s(wall), 487.77s(cpu)
Tue Feb 23 08:30:14 2021
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