sfBSE/output/H2/SF-CIS/h2_sf_cis_1.30.log
2021-01-22 16:55:53 +01:00

423 lines
18 KiB
Plaintext

Running Job 1 of 1 h2_1.30.inp
qchem h2_1.30.inp_45969.0 /mnt/beegfs/tmpdir/qchem45969/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.30.inp_45969.0 /mnt/beegfs/tmpdir/qchem45969/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Fri Jan 22 16:42:32 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem45969//
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: 4
NElect 2
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS
$end
$molecule
0 3
H 0 0 0
H 0 0 1.30
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = CC-PVQZ
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
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -0.6500000000
2 H 0.0000000000 0.0000000000 0.6500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.40705939 hartrees
There are 2 alpha and 0 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-pVQZ
There are 20 shells and 70 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
H ( 1)
H ( 2) 1.300000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 5.70E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000009 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 0.090382 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 0.3281969993 9.85e-04
2 17.3809266338 1.16e-01
3 17.3705187417 1.16e-01
4 17.3784687027 1.16e-01
5 17.3873574516 1.16e-01
6 17.4024262296 1.16e-01
7 17.4362310333 1.15e-01
8 17.4221968024 1.16e-01
9 17.4019106070 1.16e-01
10 17.4144604365 1.16e-01
11 17.4458234986 1.15e-01
12 17.3020687851 1.17e-01
13 17.2763722349 1.17e-01
14 17.3453455425 1.16e-01
15 17.2620868119 1.17e-01
16 17.2689927228 1.17e-01
17 -0.8735231068 2.47e-03
18 -0.9286056692 9.57e-04
19 -0.9389653486 1.29e-04
20 -0.9391385152 2.79e-05
21 -0.9391479874 6.43e-06
22 -0.9391485261 6.23e-07
23 -0.9391485303 5.30e-08
24 -0.9391485303 6.22e-09
25 -0.9391485303 1.08e-09
26 -0.9391485303 1.19e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.37s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9391485303
Total energy in the final basis set = -0.9391485303
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.120856 0.008556
2 0 20 0.009395 0.001148
3 1 19 0.000414 0.000059
4 16 4 0.000010 0.000002
5 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -3.7717
Total energy for state 1: -1.07775682 au
<S**2> : 0.0091
S( 1) --> S( 2) amplitude = 0.1702 alpha
S( 1) --> V( 2) amplitude = 0.1737 alpha
S( 2) --> S( 1) amplitude = 0.9238 alpha
S( 2) --> V( 1) amplitude = 0.2796 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.93914853 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6566 alpha
S( 1) --> V( 1) amplitude = 0.2494 alpha
S( 2) --> S( 2) amplitude = 0.5744 alpha
S( 2) --> V( 2) amplitude = 0.4013 alpha
Excited state 3: excitation energy (eV) = 6.6551
Total energy for state 3: -0.69457781 au
<S**2> : 0.1817
S( 1) --> S( 1) amplitude = -0.6010 alpha
S( 1) --> V( 1) amplitude = -0.2323 alpha
S( 2) --> S( 2) amplitude = 0.7522 alpha
Excited state 4: excitation energy (eV) = 8.9321
Total energy for state 4: -0.61089854 au
<S**2> : 0.9731
S( 1) --> V( 2) amplitude = 0.1820 alpha
S( 2) --> S( 1) amplitude = -0.3340 alpha
S( 2) --> V( 1) amplitude = 0.9130 alpha
Excited state 5: excitation energy (eV) = 11.9286
Total energy for state 5: -0.50077907 au
<S**2> : 0.1576
S( 1) --> S( 2) amplitude = 0.8323 alpha
S( 1) --> V( 2) amplitude = 0.3686 alpha
S( 2) --> S( 1) amplitude = -0.1782 alpha
S( 2) --> V( 1) amplitude = -0.1904 alpha
S( 2) --> V( 5) amplitude = -0.3118 alpha
Excited state 6: excitation energy (eV) = 11.9837
Total energy for state 6: -0.49875423 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9875 alpha
Excited state 7: excitation energy (eV) = 11.9837
Total energy for state 7: -0.49875423 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9875 alpha
Excited state 8: excitation energy (eV) = 12.0364
Total energy for state 8: -0.49681908 au
<S**2> : 0.8630
S( 1) --> S( 1) amplitude = -0.3562 alpha
S( 1) --> V( 1) amplitude = 0.1736 alpha
S( 2) --> S( 2) amplitude = -0.2966 alpha
S( 2) --> V( 2) amplitude = 0.8561 alpha
Excited state 9: excitation energy (eV) = 17.1579
Total energy for state 9: -0.30860562 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6642 alpha
S( 2) --> V( 7) amplitude = 0.7418 alpha
Excited state 10: excitation energy (eV) = 17.1579
Total energy for state 10: -0.30860562 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6642 alpha
S( 2) --> V( 6) amplitude = 0.7418 alpha
Excited state 11: excitation energy (eV) = 17.4582
Total energy for state 11: -0.29757194 au
<S**2> : 0.9920
S( 1) --> S( 1) amplitude = -0.2801 alpha
S( 1) --> V( 1) amplitude = 0.8987 alpha
S( 2) --> V( 2) amplitude = -0.2717 alpha
Excited state 12: excitation energy (eV) = 18.2687
Total energy for state 12: -0.26778464 au
<S**2> : 0.9194
S( 1) --> S( 2) amplitude = 0.3388 alpha
S( 2) --> V( 5) amplitude = 0.9283 alpha
Excited state 13: excitation energy (eV) = 20.3803
Total energy for state 13: -0.19018542 au
<S**2> : 0.9538
S( 1) --> S( 2) amplitude = -0.3995 alpha
S( 1) --> V( 2) amplitude = 0.8648 alpha
S( 2) --> V( 1) amplitude = -0.1902 alpha
Excited state 14: excitation energy (eV) = 21.5113
Total energy for state 14: -0.14862232 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7422 alpha
S( 2) --> V( 7) amplitude = -0.6670 alpha
Excited state 15: excitation energy (eV) = 21.5113
Total energy for state 15: -0.14862232 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7422 alpha
S( 2) --> V( 6) amplitude = -0.6670 alpha
Excited state 16: excitation energy (eV) = 24.8631
Total energy for state 16: -0.02544704 au
<S**2> : 0.9752
S( 1) --> V( 5) amplitude = 0.7892 alpha
S( 2) --> V( 8) amplitude = -0.5846 alpha
Excited state 17: excitation energy (eV) = 27.4313
Total energy for state 17: 0.06893352 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9852 alpha
Excited state 18: excitation energy (eV) = 27.4313
Total energy for state 18: 0.06893352 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9852 alpha
Excited state 19: excitation energy (eV) = 29.0665
Total energy for state 19: 0.12902418 au
<S**2> : 0.9980
S( 1) --> V( 5) amplitude = 0.5770 alpha
S( 2) --> V( 8) amplitude = 0.7851 alpha
Excited state 20: excitation energy (eV) = 30.6952
Total energy for state 20: 0.18888070 au
<S**2> : 0.9940
S( 1) --> V( 2) amplitude = -0.1534 alpha
S( 1) --> V( 10) amplitude = 0.2073 alpha
S( 2) --> V( 9) amplitude = 0.9520 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.18s
System time 0.00s
Wall time 1.54s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.6632 -0.3546
-- Virtual --
0.2089 0.2769 0.3890 0.3890 0.5812 0.6359 0.6359 0.9523
1.0895 1.1788 1.6652 1.6652 1.6906 1.8886 1.8886 1.9524
1.9524 2.0368 2.0368 2.2549 2.2549 2.3465 2.7486 2.8709
2.8709 3.0425 3.0848 3.9769 4.3767 4.3883 4.3883 4.5145
4.5145 5.0201 5.6409 5.6409 5.6771 5.6771 5.9492 5.9492
6.1224 6.1224 6.4141 6.6195 6.6195 7.8301 7.8301 8.0581
8.0581 8.2165 8.2165 8.2934 8.2934 8.5622 8.5622 8.6408
9.0769 9.2661 9.6372 9.6372 9.6544 9.7190 9.7719 9.7719
10.0125 10.9522 22.6373 24.2366
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 H 0.000000 1.000000
2 H -0.000000 1.000000
--------------------------------------------------------
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 -2.5185 XY 0.0000 YY -2.5185
XZ 0.0000 YZ -0.0000 ZZ -4.1876
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 -3.0090 XXXY 0.0000 XXYY -1.0030
XYYY 0.0000 YYYY -3.0090 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -2.9489 XYZZ 0.0000 YYZZ -2.9489
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -15.5959
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:362021FriJan2216:42:362021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.3\\HF=-0.93914853\\@
Total job time: 4.34s(wall), 3.67s(cpu)
Fri Jan 22 16:42:36 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************