sfBSE/output/H2/SF-CIS/h2_sf_cis_0.60.log
2021-01-22 16:55:53 +01:00

414 lines
17 KiB
Plaintext

Running Job 1 of 1 h2_0.60.inp
qchem h2_0.60.inp_44796.0 /mnt/beegfs/tmpdir/qchem44796/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.60.inp_44796.0 /mnt/beegfs/tmpdir/qchem44796/
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 16:41:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem44796//
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 0.60
$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 -0.3000000000
2 H 0.0000000000 0.0000000000 0.3000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.88196202 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) 0.600000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.19E-05
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000002 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 0.7615897828 1.41e-03
2 24.9784305462 1.84e-01
3 24.9761797323 1.84e-01
4 24.9758102704 1.84e-01
5 24.9745385534 1.84e-01
6 24.9746724319 1.84e-01
7 24.9746184025 1.84e-01
8 24.9755197550 1.84e-01
9 24.9753822589 1.84e-01
10 24.9753509651 1.84e-01
11 24.9754085585 1.84e-01
12 24.9757157398 1.84e-01
13 24.9761795416 1.84e-01
14 24.9764568935 1.84e-01
15 24.9752760397 1.84e-01
16 24.9765213078 1.84e-01
17 -0.6728062590 1.23e-03
18 -0.6798937544 3.47e-04
19 -0.6809548367 1.01e-04
20 -0.6811239447 3.89e-05
21 -0.6811662364 2.05e-05
22 -0.6811867081 6.99e-06
23 -0.6811894289 3.79e-07
24 -0.6811894329 6.33e-08
25 -0.6811894330 9.34e-09
26 -0.6811894330 9.51e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.6811894330
Total energy in the final basis set = -0.6811894330
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 0.116477 0.010319
2 0 20 0.008334 0.001145
3 1 19 0.000552 0.000166
4 18 2 0.000040 0.000019
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) = -11.6752
Total energy for state 1: -1.11024400 au
<S**2> : 0.0255
S( 2) --> S( 1) amplitude = 0.9923 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.68118943 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6850 alpha
S( 1) --> V( 1) amplitude = -0.1508 alpha
S( 2) --> S( 2) amplitude = -0.6544 alpha
S( 2) --> V( 4) amplitude = -0.2620 alpha
Excited state 3: excitation energy (eV) = 2.3814
Total energy for state 3: -0.59367371 au
<S**2> : 0.0735
S( 1) --> S( 1) amplitude = 0.6501 alpha
S( 1) --> V( 1) amplitude = -0.1798 alpha
S( 2) --> S( 2) amplitude = 0.7281 alpha
Excited state 4: excitation energy (eV) = 3.0189
Total energy for state 4: -0.57024651 au
<S**2> : 0.9849
S( 2) --> V( 1) amplitude = 0.9896 alpha
Excited state 5: excitation energy (eV) = 7.0101
Total energy for state 5: -0.42357223 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9983 alpha
Excited state 6: excitation energy (eV) = 7.0101
Total energy for state 6: -0.42357223 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9983 alpha
Excited state 7: excitation energy (eV) = 10.3814
Total energy for state 7: -0.29968018 au
<S**2> : 0.9368
S( 1) --> S( 1) amplitude = 0.1739 alpha
S( 2) --> S( 2) amplitude = -0.1981 alpha
S( 2) --> V( 4) amplitude = 0.9601 alpha
Excited state 8: excitation energy (eV) = 15.8529
Total energy for state 8: -0.09860460 au
<S**2> : 0.9664
S( 1) --> S( 2) amplitude = -0.1513 alpha
S( 2) --> V( 7) amplitude = 0.9785 alpha
Excited state 9: excitation energy (eV) = 16.1494
Total energy for state 9: -0.08771007 au
<S**2> : 1.0000
S( 2) --> V( 6) amplitude = 0.9925 alpha
Excited state 10: excitation energy (eV) = 16.1494
Total energy for state 10: -0.08771007 au
<S**2> : 1.0000
S( 2) --> V( 5) amplitude = 0.9925 alpha
Excited state 11: excitation energy (eV) = 21.9776
Total energy for state 11: 0.12647411 au
<S**2> : 0.8275
S( 1) --> S( 2) amplitude = -0.3596 alpha
S( 1) --> V( 4) amplitude = -0.1955 alpha
S( 2) --> V( 8) amplitude = 0.8994 alpha
Excited state 12: excitation energy (eV) = 22.6744
Total energy for state 12: 0.15207976 au
<S**2> : 0.2139
S( 1) --> S( 2) amplitude = 0.7844 alpha
S( 1) --> V( 4) amplitude = 0.4063 alpha
S( 2) --> V( 7) amplitude = 0.1609 alpha
S( 2) --> V( 8) amplitude = 0.4268 alpha
Excited state 13: excitation energy (eV) = 24.2792
Total energy for state 13: 0.21105520 au
<S**2> : 0.9982
S( 1) --> S( 1) amplitude = 0.2563 alpha
S( 1) --> V( 1) amplitude = 0.9125 alpha
S( 1) --> V( 8) amplitude = -0.1748 alpha
S( 2) --> V( 9) amplitude = -0.2395 alpha
Excited state 14: excitation energy (eV) = 24.7804
Total energy for state 14: 0.22947255 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 0.2231 alpha
S( 2) --> V( 9) amplitude = 0.9664 alpha
Excited state 15: excitation energy (eV) = 26.2865
Total energy for state 15: 0.28482081 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9839 alpha
Excited state 16: excitation energy (eV) = 26.2865
Total energy for state 16: 0.28482081 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9839 alpha
Excited state 17: excitation energy (eV) = 30.6459
Total energy for state 17: 0.44502588 au
<S**2> : 0.9855
S( 1) --> S( 2) amplitude = -0.4804 alpha
S( 1) --> V( 4) amplitude = 0.8517 alpha
S( 1) --> V( 10) amplitude = -0.1900 alpha
Excited state 18: excitation energy (eV) = 32.4394
Total energy for state 18: 0.51093601 au
<S**2> : 0.9947
S( 2) --> V( 10) amplitude = 0.9824 alpha
Excited state 19: excitation energy (eV) = 37.5530
Total energy for state 19: 0.69885628 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9822 alpha
S( 2) --> V( 12) amplitude = -0.1573 alpha
Excited state 20: excitation energy (eV) = 37.5530
Total energy for state 20: 0.69885628 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9822 alpha
S( 2) --> V( 11) amplitude = 0.1573 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.20s
System time 0.00s
Wall time 1.51s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-1.0219 -0.1770
-- Virtual --
0.1257 0.3503 0.3503 0.3732 0.6624 0.6904 0.6904 0.8835
1.0141 1.2639 1.5174 1.5174 1.7926 1.7926 1.9789 2.0904
2.0904 2.4371 2.4371 2.4697 2.4697 2.6189 2.6665 3.0668
3.3768 3.3768 3.3869 3.9723 3.9723 4.5329 5.0655 5.0655
5.1584 5.4757 5.4757 6.3616 6.3616 6.7513 6.7513 7.0401
7.0401 7.1160 7.1380 7.1649 7.1649 7.4507 7.4507 7.6603
7.6603 8.5464 8.5464 8.5585 9.2391 9.4152 9.7394 9.7394
9.7774 9.7774 10.0341 10.0341 10.4133 13.2114 13.4394 13.9911
13.9911 17.3022 26.8057 30.3143
--------------------------------------------------------------
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 -3.2481 XY -0.0000 YY -3.2481
XZ 0.0000 YZ 0.0000 ZZ -8.1192
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 -5.6414 XXXY -0.0000 XXYY -1.8805
XYYY -0.0000 YYYY -5.6414 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -5.5484 XYZZ -0.0000 YYZZ -5.5484
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -28.2391
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:302021FriJan2216:41:302021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.6\\HF=-0.681189433\\@
Total job time: 4.28s(wall), 3.66s(cpu)
Fri Jan 22 16:41:30 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************