Running Job 1 of 1 h2_4.00.inp
qchem h2_4.00.inp_1776.0 /mnt/beegfs/tmpdir/qchem1776/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_4.00.inp_1776.0 /mnt/beegfs/tmpdir/qchem1776/
                  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 16:46:12 2021  

Host: 
0

     Scratch files written to /mnt/beegfs/tmpdir/qchem1776//
 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 4.00
$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    -2.0000000000
    2      H       0.0000000000     0.0000000000     2.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 D*h   NOp =***
 Largest Abelian Subgroup              D2h   NOp =  1
 Nuclear Repulsion Energy =           0.13229430 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)  4.000000
 
 A cutoff of  1.0D-12 yielded    174 shell pairs
 There are      2045 function pairs
 Smallest overlap matrix eigenvalue = 1.80E-03

 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01

 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       0.0772447396      7.41e-04  
    2      24.6557129273      2.03e-01  
    3      24.5949124311      2.03e-01  
    4      24.5988652023      2.03e-01  
    5      24.5891873340      2.03e-01  
    6      24.5877349436      2.03e-01  
    7      24.5898506137      2.03e-01  
    8      24.5835569869      2.03e-01  
    9      24.5955404565      2.03e-01  
   10      24.6130881010      2.03e-01  
   11      24.6089294946      2.03e-01  
   12      24.6440534600      2.03e-01  
   13      24.6723391634      2.03e-01  
   14      24.7131231578      2.03e-01  
   15      24.7434969925      2.03e-01  
   16      24.7860910223      2.03e-01  
   17      -0.9792936992      2.26e-03  
   18      -0.9982073593      5.89e-04  
   19      -0.9998251085      6.88e-05  
   20      -0.9998642689      1.26e-05  
   21      -0.9998658793      1.68e-07  
   22      -0.9998658794      8.53e-09  
   23      -0.9998658794      1.17e-09  
   24      -0.9998658794      1.91e-10  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 1.54s  wall 2.00s 
<S^2> =          2.000000000
 SCF   energy in the final basis set =       -0.9998658794
 Total energy in the final basis set =       -0.9998658794

 Q-Chem warning in module 0, line  198:

 OriOrb: Failure to resolve orbital degeneracies.


 Q-Chem warning in module 0, line  198:

 OriOrb: Failure to resolve orbital degeneracies.

 
 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      0.085832    0.008249
   2         0          20      0.005734    0.000598
   3         2          18      0.000181    0.000023
   4        20           0      0.000002    0.000000    Roots Converged
 ---------------------------------------------------
 
 ---------------------------------------------------
            SF-CIS Excitation Energies              
 (The first "excited" state might be the ground state) 
 ---------------------------------------------------

 Excited state   1: excitation energy (eV) =   -0.0017
 Total energy for state  1:                    -0.99992979 au
    <S**2>     :  0.0000
    S(  1) --> S(  2) amplitude =  0.6258 alpha
    S(  1) --> V(  2) amplitude =  0.2901 alpha
    S(  2) --> S(  1) amplitude =  0.6269 alpha
    S(  2) --> V(  1) amplitude = -0.3393 alpha

 Excited state   2: excitation energy (eV) =    0.0000
 Total energy for state  2:                    -0.99986588 au
    <S**2>     :  2.0000
    S(  1) --> S(  1) amplitude =  0.6166 alpha
    S(  1) --> V(  1) amplitude = -0.3348 alpha
    S(  2) --> S(  2) amplitude =  0.6365 alpha
    S(  2) --> V(  2) amplitude =  0.2939 alpha

 Excited state   3: excitation energy (eV) =   11.0359
 Total energy for state  3:                    -0.59430455 au
    <S**2>     :  0.3328
    S(  1) --> S(  2) amplitude = -0.5671 alpha
    S(  1) --> V(  2) amplitude = -0.1691 alpha
    S(  2) --> S(  1) amplitude =  0.7716 alpha
    S(  2) --> V(  1) amplitude =  0.2178 alpha

 Excited state   4: excitation energy (eV) =   11.0489
 Total energy for state  4:                    -0.59382740 au
    <S**2>     :  0.3189
    S(  1) --> S(  1) amplitude =  0.7780 alpha
    S(  1) --> V(  1) amplitude =  0.1976 alpha
    S(  2) --> S(  2) amplitude = -0.5693 alpha
    S(  2) --> V(  2) amplitude = -0.1559 alpha

 Excited state   5: excitation energy (eV) =   12.8463
 Total energy for state  5:                    -0.52777189 au
    <S**2>     :  0.9045
    S(  1) --> V(  1) amplitude =  0.6178 alpha
    S(  2) --> S(  2) amplitude =  0.5153 alpha
    S(  2) --> V(  2) amplitude = -0.5518 alpha

 Excited state   6: excitation energy (eV) =   12.8609
 Total energy for state  6:                    -0.52723798 au
    <S**2>     :  0.8867
    S(  1) --> S(  2) amplitude =  0.5312 alpha
    S(  1) --> V(  2) amplitude = -0.5304 alpha
    S(  2) --> V(  1) amplitude =  0.6256 alpha

 Excited state   7: excitation energy (eV) =   16.1517
 Total energy for state  7:                    -0.40630325 au
    <S**2>     :  0.9595
    S(  1) --> V(  2) amplitude = -0.3110 alpha
    S(  1) --> V(  8) amplitude = -0.6008 alpha
    S(  2) --> V(  1) amplitude = -0.2781 alpha
    S(  2) --> V(  3) amplitude =  0.6729 alpha

 Excited state   8: excitation energy (eV) =   16.1718
 Total energy for state  8:                    -0.40556475 au
    <S**2>     :  0.9567
    S(  1) --> V(  1) amplitude = -0.2867 alpha
    S(  1) --> V(  3) amplitude =  0.6598 alpha
    S(  2) --> V(  2) amplitude = -0.3062 alpha
    S(  2) --> V(  8) amplitude = -0.6129 alpha

 Excited state   9: excitation energy (eV) =   16.3073
 Total energy for state  9:                    -0.40058189 au
    <S**2>     :  1.0000
    S(  1) --> V(  6) amplitude =  0.6952 alpha
    S(  2) --> V(  4) amplitude =  0.7135 alpha

 Excited state  10: excitation energy (eV) =   16.3073
 Total energy for state 10:                    -0.40058189 au
    <S**2>     :  1.0000
    S(  1) --> V(  7) amplitude =  0.6952 alpha
    S(  2) --> V(  5) amplitude =  0.7135 alpha

 Excited state  11: excitation energy (eV) =   16.3084
 Total energy for state 11:                    -0.40054423 au
    <S**2>     :  1.0000
    S(  1) --> V(  4) amplitude =  0.6999 alpha
    S(  2) --> V(  6) amplitude =  0.7088 alpha

 Excited state  12: excitation energy (eV) =   16.3084
 Total energy for state 12:                    -0.40054423 au
    <S**2>     :  1.0000
    S(  1) --> V(  5) amplitude =  0.6999 alpha
    S(  2) --> V(  7) amplitude =  0.7088 alpha

 Excited state  13: excitation energy (eV) =   20.0923
 Total energy for state 13:                    -0.26148674 au
    <S**2>     :  0.8352
    S(  1) --> V(  1) amplitude =  0.6012 alpha
    S(  1) --> V(  3) amplitude =  0.2989 alpha
    S(  2) --> V(  2) amplitude =  0.6795 alpha
    S(  2) --> V(  8) amplitude = -0.2916 alpha

 Excited state  14: excitation energy (eV) =   20.1210
 Total energy for state 14:                    -0.26043443 au
    <S**2>     :  0.8365
    S(  1) --> V(  2) amplitude =  0.6930 alpha
    S(  1) --> V(  8) amplitude = -0.2840 alpha
    S(  2) --> V(  1) amplitude =  0.5871 alpha
    S(  2) --> V(  3) amplitude =  0.3030 alpha

 Excited state  15: excitation energy (eV) =   24.7615
 Total energy for state 15:                    -0.08989685 au
    <S**2>     :  0.9979
    S(  1) --> V(  3) amplitude =  0.6727 alpha
    S(  2) --> V(  8) amplitude =  0.7225 alpha

 Excited state  16: excitation energy (eV) =   24.7700
 Total energy for state 16:                    -0.08958608 au
    <S**2>     :  0.9978
    S(  1) --> V(  8) amplitude =  0.7353 alpha
    S(  2) --> V(  3) amplitude =  0.6583 alpha

 Excited state  17: excitation energy (eV) =   24.8985
 Total energy for state 17:                    -0.08486107 au
    <S**2>     :  1.0000
    S(  1) --> V(  4) amplitude =  0.7116 alpha
    S(  2) --> V(  6) amplitude = -0.7026 alpha

 Excited state  18: excitation energy (eV) =   24.8985
 Total energy for state 18:                    -0.08486107 au
    <S**2>     :  1.0000
    S(  1) --> V(  5) amplitude =  0.7116 alpha
    S(  2) --> V(  7) amplitude = -0.7026 alpha

 Excited state  19: excitation energy (eV) =   24.8998
 Total energy for state 19:                    -0.08481568 au
    <S**2>     :  1.0000
    S(  1) --> V(  6) amplitude =  0.7162 alpha
    S(  2) --> V(  4) amplitude = -0.6979 alpha

 Excited state  20: excitation energy (eV) =   24.8998
 Total energy for state 20:                    -0.08481568 au
    <S**2>     :  1.0000
    S(  1) --> V(  7) amplitude =  0.7162 alpha
    S(  2) --> V(  5) amplitude = -0.6979 alpha
 
 ---------------------------------------------------
  SETman timing summary (seconds)
  CPU time                 0.69s
  System time              0.00s
  Wall time                0.93s
 
 --------------------------------------------------------------
 
                    Orbital Energies (a.u.)
 --------------------------------------------------------------
 
 Alpha MOs
 -- Occupied --
 -0.5025  -0.4974
 -- Virtual --
  0.2164   0.2661   0.4691   0.4772   0.4772   0.4795   0.4795   0.5035
  1.1224   1.1276   1.8068   1.8237   1.8237   1.8275   1.8275   1.8609
  2.0682   2.0682   2.0682   2.0682   2.0682   2.0682   2.0682   2.0682
  2.0689   2.0697   3.0553   3.0584   4.4107   4.4289   4.4289   4.4328
  4.4328   4.4665   6.0551   6.0551   6.0551   6.0551   6.0551   6.0551
  6.0551   6.0551   6.0551   6.0551   6.0551   6.0551   6.0551   6.0551
  8.1209   8.1209   8.1209   8.1209   8.1209   8.1209   8.1209   8.1209
  8.1213   8.1216   9.6337   9.6371   9.6933   9.6993   9.6993   9.7012
  9.7012   9.7226  22.3862  22.4433
 --------------------------------------------------------------
 
          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      -2.6868     XY      -0.0000     YY      -2.6868
        XZ      -0.0000     YZ      -0.0000     ZZ      -2.6935
    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      -3.3567   XXXY      -0.0000   XXYY      -1.1189
      XYYY      -0.0000   YYYY      -3.3567   XXXZ      -0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ     -11.8699   XYZZ      -0.0000   YYZZ     -11.8699
      XZZZ      -0.0000   YZZZ      -0.0000   ZZZZ     -67.8961
 -----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:152021FriJan2216:46:152021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,4\\HF=-0.999865879\\@

 Total job time:  2.81s(wall), 2.34s(cpu) 
 Fri Jan 22 16:46:15 2021

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