15 significant shell pairs computed in 0.000024 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 0.006196 seconds

 ******************************************************************************************
 *            QuAcK                       QuAcK                         QuAcK             *
 *   __        __        __       __        __        __       __        __        __     *
 * <(o )___  <(o )___  <(o )___ <(o )___  <(o )___  <(o )___ <(o )___  <(o )___  <(o )___ *
 * ( ._> /   ( ._> /   ( ._> /  ( ._> /   ( ._> /   ( ._> /  ( ._> /   ( ._> /   ( ._> /  *
 *|--------------------------------------------------------------------------------------|*
 ******************************************************************************************

      ----------------------
             Number of atoms                1
      ----------------------

      ----------------------
Number of spin-up   electron                3
Number of spin-down electron                1
    Total number of electron                4
      ----------------------

      ----------------------
Number of core      electron                0
Number of Rydberg   electron                0
      ----------------------

          ------------------
          Molecular geometry
          ------------------
                    Atom n.                 1
                        Z =      4.0000000000
           Atom coordinates:     0.0000000000    0.0000000000    0.0000000000

          ------------------
 Nuclear repulsion energy =      0.0000000000
          ------------------

          Gaussian basis set
          ------------------
                    Atom n.                 1
           number of shells                 5
          ------------------
      s-type shell with K =                 6
                                    Exponents     Contraction
                              1264.5856900000    0.0019447576
                               189.9368060000    0.0148350520
                                43.1590890000    0.0720905463
                                12.0986627000    0.2371541500
                                 3.8063232200    0.4691986519
                                 1.2728903000    0.3565202279
      s-type shell with K =                 3
                                    Exponents     Contraction
                                 3.1964630980   -0.1126487285
                                 0.7478133038   -0.2295064079
                                 0.2199663302    1.1869167640
      s-type shell with K =                 1
                                    Exponents     Contraction
                                 0.0823099007    1.0000000000
      p-type shell with K =                 3
                                    Exponents     Contraction
                                 3.1964630980    0.0559801998
                                 0.7478133038    0.2615506110
                                 0.2199663302    0.7939723389
      p-type shell with K =                 1
                                    Exponents     Contraction
                                 0.0823099007    1.0000000000
          ------------------
            Number of shells                5
          ------------------

          ------------------
   Number of basis functions                9
          ------------------

 Scaling integrals by    1.0000000000000000     

                          Total CPU time for reading integrals =      0.001 seconds


  Lowdin orthogonalization


 ************************************************
 *    Unrestricted Hartree-Fock calculation     *
 ************************************************


 ----------------------------------------------------------
 |   # |           E(UHF) |          Ex(UHF) |       Conv |
 ----------------------------------------------------------
 |   1 |    -9.9721029045 |    -2.0953566404 |   1.000000 |
 |   2 |   -14.4210226712 |    -2.8785772874 |   0.098608 |
 |   3 |   -14.4953149355 |    -2.7893548498 |   0.042250 |
 |   4 |   -14.5050033288 |    -2.7581278709 |   0.016759 |
 |   5 |   -14.5063217114 |    -2.7475342080 |   0.006660 |
 |   6 |   -14.5065144688 |    -2.7437993990 |   0.002675 |
 |   7 |   -14.5065445914 |    -2.7424416130 |   0.001086 |
 |   8 |   -14.5065495355 |    -2.7419354626 |   0.000444 |
 |   9 |   -14.5065503733 |    -2.7417426132 |   0.000183 |
 |  10 |   -14.5065505181 |    -2.7416677103 |   0.000076 |
 |  11 |   -14.5065505434 |    -2.7416381324 |   0.000032 |
 |  12 |   -14.5065505478 |    -2.7416262892 |   0.000013 |
 |  13 |   -14.5065505486 |    -2.7416214930 |   0.000006 |
 |  14 |   -14.5065505487 |    -2.7416195330 |   0.000002 |
 |  15 |   -14.5065505488 |    -2.7416187262 |   0.000001 |
 |  16 |   -14.5065505488 |    -2.7416183923 |   0.000000 |
 |  17 |   -14.5065505488 |    -2.7416182535 |   0.000000 |
 |  18 |   -14.5065505488 |    -2.7416181957 |   0.000000 |
 ----------------------------------------------------------

           -------------------------------------------------
                   Summary              
           -------------------------------------------------
                One-electron    energy:    -18.9311389165 au
                One-electron a  energy:    -10.9912119933 au
                One-electron b  energy:     -7.9399269232 au
                Kinetic         energy:     14.5581042628 au
                Kinetic      a  energy:      7.7845610378 au
                Kinetic      b  energy:      6.7735432250 au
                Potential       energy:    -33.4892431793 au
                Potential    a  energy:    -18.7757730311 au
                Potential    b  energy:    -14.7134701482 au
           -------------------------------------------------
                Two-electron    energy:      4.4245883678 au
                Two-electron aa energy:      1.1932336284 au
                Two-electron ab energy:      3.2313547394 au
                Two-electron bb energy:      0.0000000000 au
                Coulomb         energy:      7.1662065635 au
                Coulomb      aa energy:      2.7997526399 au
                Coulomb      ab energy:      3.2313547394 au
                Coulomb      bb energy:      1.1350991842 au
                Exchange        energy:     -2.7416181957 au
                Exchange     a  energy:     -1.6065190115 au
                Exchange     b  energy:     -1.1350991842 au
           -------------------------------------------------
                Electronic      energy:    -14.5065505488 au
                Nuclear      repulsion:      0.0000000000 au
                UHF             energy:    -14.5065505488 au
           -------------------------------------------------
                   UHF HOMO a    energy:        -6.448889 eV
                   UHF LUMO a    energy:         1.306653 eV
                   UHF HOMOa-LUMOa  gap:         7.755542 eV
           -------------------------------------------------
                   UHF HOMO b    energy:      -128.126772 eV
                   UHF LUMO b    energy:         0.905889 eV
                   UHF HOMOb-LUMOb gap :       129.032661 eV
           -------------------------------------------------
                    S (exact)          :         3.000000
                    S                  :         3.000000
                   <S**2> (exact)      :         2.000000
                   <S**2>              :         2.000000
           -------------------------------------------------
                    Dipole moment (Debye)    
                            X         Y         Z      Tot.
                     0.000000  0.000000  0.000000  0.000000
           -------------------------------------------------

         -----------------------------------------
               UHF spin-up   orbital coefficients 
         -----------------------------------------
                 1              2              3              4              5
      1     0.99757840     0.22433488     0.00000000     0.00000000     0.00000000
      2     0.01808137    -0.35232016     0.00000000     0.00000000     0.00000000
      3    -0.00536995    -0.70063722     0.00000000     0.00000000     0.00000000
      4     0.00000000     0.00000000    -0.53634002    -0.01964709     0.03642320
      5     0.00000000     0.00000000     0.00000000     0.27808757     0.15000360
      6     0.00000000     0.00000000     0.07085886    -0.14871138     0.27569194
      7     0.00000000     0.00000000    -0.54886156    -0.04729676     0.08768216
      8     0.00000000     0.00000000     0.00000000     0.66944480     0.36110615
      9     0.00000000     0.00000000     0.07251316    -0.35799535     0.66367777
                 6              7              8              9
      1     0.00000000    -0.00978671     0.00000000     0.00000000
      2     0.00000000    -2.00710393     0.00000000     0.00000000
      3     0.00000000     1.92140976     0.00000000     0.00000000
      4     1.22142423     0.00000000     0.01122086     0.17094564
      5     0.00000000     0.00000000     1.30515347    -0.08567021
      6    -0.16136914     0.00000000     0.08493219     1.29391003
      7    -1.21584899     0.00000000    -0.00952235    -0.14506949
      8     0.00000000     0.00000000    -1.10759159     0.07270226
      9     0.16063256     0.00000000    -0.07207595    -1.09805008

         -----------------------------------------
               UHF spin-down orbital coefficients 
         -----------------------------------------
                 1              2              3              4              5
      1     0.99781793    -0.22129021     0.00000000     0.00000000     0.00000000
      2     0.01770722    -0.02073430     0.00000000     0.00000000     0.00000000
      3    -0.00612257     1.04026501     0.00000000     0.00000000     0.00000000
      4     0.00000000     0.00000000    -0.01285725     0.02043569     0.14863214
      5     0.00000000     0.00000000     0.15602453     0.09816389     0.00000000
      6     0.00000000     0.00000000    -0.09731824     0.15468043    -0.01963662
      7     0.00000000     0.00000000    -0.06048857     0.09614229     0.88576256
      8     0.00000000     0.00000000     0.73403704     0.46182436     0.00000000
      9     0.00000000     0.00000000    -0.45784591     0.72771357    -0.11702302
                 6              7              8              9
      1     0.00000000     0.00000000     0.03121871     0.00000000
      2     0.00000000     0.00000000    -2.03768966     0.00000000
      3     0.00000000     0.00000000     1.76083731     0.00000000
      4    -0.00959284     0.17431589     0.00000000    -1.32568709
      5    -1.33088497    -0.07324037     0.00000000     0.00000000
      6    -0.07260943     1.31941986     0.00000000     0.17514389
      7     0.00740452    -0.13455091     0.00000000     0.99747805
      8     1.02728315     0.05653276     0.00000000     0.00000000
      9     0.05604575    -1.01843347     0.00000000    -0.13178237

           ---------------------------------------
                  UHF spin-up   orbital energies  
           ---------------------------------------
                 1
      1    -4.74712616
      2    -0.38927141
      3    -0.23699229
      4     0.04801863
      5     0.04801863
      6     0.39370428
      7     0.40988920
      8     0.43513796
      9     0.43513796

           ---------------------------------------
                  UHF spin-down orbital energies  
           ---------------------------------------
                 1
      1    -4.70857207
      2     0.03329080
      3     0.12673661
      4     0.12673661
      5     0.15961124
      6     0.47922281
      7     0.47922281
      8     0.49186357
      9     0.51235955

                                        Total CPU time for UHF =      0.001 seconds


 AO to MO transformation... Please be patient

                    Total CPU time for AO to MO transformation =      0.001 seconds


 ************************************************
 |          One-shot G0W0 calculation           |
 |         *** Unrestricted version ***         |
 ************************************************

 Tamm-Dancoff approximation activated!


 -------------------------------------------------------------
   RPA@UHF      calculation: spin-conserved manifold
 -------------------------------------------------------------
 | State |  Excitation energy (au) |  Excitation energy (eV) |
 -------------------------------------------------------------
 |     1 |                0.301673 |                8.208931 |
 |     2 |                0.301673 |                8.208931 |
 |     3 |                0.495256 |               13.476595 |
 |     4 |                0.495256 |               13.476595 |
 |     5 |                0.664016 |               18.068786 |
 |     6 |                0.678515 |               18.463337 |
 |     7 |                0.681585 |               18.546884 |
 |     8 |                0.681585 |               18.546884 |
 |     9 |                0.806855 |               21.955648 |
 |    10 |                0.855869 |               23.289381 |
 |    11 |                0.856160 |               23.297299 |
 |    12 |                0.856160 |               23.297299 |
 |    13 |                4.760931 |              129.551529 |
 |    14 |                4.798555 |              130.575320 |
 |    15 |                4.798555 |              130.575320 |
 |    16 |                4.837455 |              131.633855 |
 |    17 |                4.837455 |              131.633855 |
 |    18 |                4.869807 |              132.514190 |
 |    19 |                5.156163 |              140.306330 |
 |    20 |                5.167652 |              140.618962 |
 -------------------------------------------------------------

  *** Quasiparticle energies obtained by linearization *** 

 --------------------------------------------------------------------------------------------------------------------------------
   Unrestricted one-shot G0W0 calculation (eV)
 --------------------------------------------------------------------------------------------------------------------------------
|   |              e_HF            |             Sig_c            |                 Z            |              e_QP            |
|  #|        up             dw     |        up             dw     |        up             dw     |        up             dw     |
 --------------------------------------------------------------------------------------------------------------------------------
|  1|    -129.175882    -128.126772|       2.972974       2.868076|       0.892301       0.897159|    -126.523094    -125.553653|
|  2|     -10.592615       0.905889|       0.016891      -0.741062|       0.969734       0.965457|     -10.576234       0.190425|
|  3|      -6.448889       3.448679|       0.168181      -0.447188|       0.979999       0.970408|      -6.284072       3.014724|
|  4|       1.306653       3.448679|      -0.110841      -0.447188|       0.984833       0.970408|       1.197494       3.014724|
|  5|       1.306653       4.343243|      -0.110841      -0.262704|       0.984833       0.985031|       1.197494       4.084472|
|  6|      10.713239      13.040317|      -0.220768      -1.209004|       0.978456       0.791743|      10.497227      12.083096|
|  7|      11.153653      13.040317|      -0.418786      -1.209004|       0.966367       0.791743|      10.748952      12.083096|
|  8|      11.840707      13.384290|      -0.818342      -1.142127|       0.945109       0.916762|      11.067284      12.337231|
|  9|      11.840707      13.942014|      -0.818342      -1.085519|       0.945109       0.926119|      11.067284      12.936694|
 --------------------------------------------------------------------------------------------------------------------------------
     G0W0 HOMO      energy (eV):      -6.284072
     G0W0 LUMO      energy (eV):       0.190425
     G0W0 HOMO-LUMO gap    (eV):       6.474497
 --------------------------------------------------------------------------------------------------------------------------------
   RPA@G0W0 total energy       =     -14.518568
   RPA@G0W0 correlation energy =      -0.012018
 --------------------------------------------------------------------------------------------------------------------------------


 -------------------------------------------------------------
   BSE@UGW  ��� calculation: spin-flip      manifold
 -------------------------------------------------------------
 | State |  Excitation energy (au) |  Excitation energy (eV) |
 -------------------------------------------------------------
 |     1 |               -0.084532 |               -2.300242 |
 |     2 |                0.003653 |                0.099402 |
 |     3 |                0.068619 |                1.867213 |
 |     4 |                0.068619 |                1.867213 |
 |     5 |                0.143001 |                3.891249 |
 |     6 |                0.201811 |                5.491558 |
 |     7 |                0.201811 |                5.491558 |
 |     8 |                0.259908 |                7.072443 |
 |     9 |                0.365209 |                9.937851 |
 |    10 |                0.377346 |               10.268119 |
 |    11 |                0.380302 |               10.348538 |
 |    12 |                0.380302 |               10.348538 |
 |    13 |                0.514626 |               14.003674 |
 |    14 |                0.514626 |               14.003674 |
 |    15 |                0.560391 |               15.249025 |
 |    16 |                0.564795 |               15.368849 |
 |    17 |                4.226223 |              115.001373 |
 |    18 |                4.242892 |              115.454980 |
 |    19 |                4.242892 |              115.454980 |
 |    20 |                4.367893 |              118.856432 |
 -------------------------------------------------------------

 -------------------------------------------------------------
 Excitation n.   1:  -2.300242 eV  f = 0.0000  <S**2> = 0.0037
 -------------------------------------------------------------
  2A ->   5B =   0.195866
  3A ->   2B =   0.970045
  3A ->   8B =  -0.120588

 -------------------------------------------------------------
 Excitation n.   2:   0.099402 eV  f = 0.0000  <S**2> = 1.9985
 -------------------------------------------------------------
  2A ->   2B =   0.707214
  2A ->   8B =  -0.106883
  3A ->   5B =   0.674487
  3A ->   9B =  -0.183005

 -------------------------------------------------------------
 Excitation n.   3:   1.867213 eV  f = 0.0000  <S**2> = 1.0000
 -------------------------------------------------------------
  3A ->   3B =   0.381148
  3A ->   4B =  -0.908506
  3A ->   7B =  -0.167192

 -------------------------------------------------------------
 Excitation n.   4:   1.867213 eV  f = 0.0000  <S**2> = 1.0000
 -------------------------------------------------------------
  3A ->   3B =  -0.908506
  3A ->   4B =  -0.381148
  3A ->   6B =   0.167192

 -------------------------------------------------------------
 Excitation n.   5:   3.891249 eV  f = 0.0000  <S**2> = 0.0234
 -------------------------------------------------------------
  2A ->   2B =  -0.686629
  3A ->   5B =   0.717296

 -------------------------------------------------------------
 Excitation n.   6:   5.491558 eV  f = 0.0000  <S**2> = 1.0000
 -------------------------------------------------------------
  2A ->   3B =  -0.976791
  2A ->   6B =   0.163785
  2A ->   7B =   0.128946

 -------------------------------------------------------------
 Excitation n.   7:   5.491558 eV  f = 0.0000  <S**2> = 1.0000
 -------------------------------------------------------------
  2A ->   4B =  -0.976791
  2A ->   6B =   0.128946
  2A ->   7B =  -0.163785

 -------------------------------------------------------------
 Excitation n.   8:   7.072443 eV  f = 0.0000  <S**2> = 0.0133
 -------------------------------------------------------------
  2A ->   5B =  -0.958868
  2A ->   9B =   0.190086
  3A ->   2B =   0.210445

 -------------------------------------------------------------
 Excitation n.   9:   9.937851 eV  f = 0.0000  <S**2> = 0.9834
 -------------------------------------------------------------
  2A ->   2B =   0.125265
  2A ->   8B =   0.287586
  3A ->   5B =   0.167806
  3A ->   9B =   0.934578

 -------------------------------------------------------------
 Excitation n.  10:  10.268119 eV  f = 0.0000  <S**2> = 0.9972
 -------------------------------------------------------------
  2A ->   9B =   0.305560
  3A ->   2B =   0.121316
  3A ->   8B =   0.939179

 -------------------------------------------------------------
 Excitation n.  11:  10.348538 eV  f = 0.0000  <S**2> = 1.0000
 -------------------------------------------------------------
  3A ->   3B =  -0.140210
  3A ->   6B =  -0.985209

 -------------------------------------------------------------
 Excitation n.  12:  10.348538 eV  f = 0.0000  <S**2> = 1.0000
 -------------------------------------------------------------
  3A ->   4B =   0.140210
  3A ->   7B =  -0.985209

 -------------------------------------------------------------
 Excitation n.  13:  14.003674 eV  f = 0.0000  <S**2> = 1.0000
 -------------------------------------------------------------
  2A ->   3B =   0.166773
  2A ->   4B =   0.125060
  2A ->   6B =   0.977677

 -------------------------------------------------------------
 Excitation n.  14:  14.003674 eV  f = 0.0000  <S**2> = 1.0000
 -------------------------------------------------------------
  2A ->   3B =   0.125060
  2A ->   4B =  -0.166773
  2A ->   7B =   0.977677

 -------------------------------------------------------------
 Excitation n.  15:  15.249025 eV  f = 0.0000  <S**2> = 0.9948
 -------------------------------------------------------------
  2A ->   2B =  -0.112678
  2A ->   8B =  -0.946739
  3A ->   9B =   0.297646

 -------------------------------------------------------------
 Excitation n.  16:  15.368849 eV  f = 0.0000  <S**2> = 0.9857
 -------------------------------------------------------------
  2A ->   5B =  -0.179874
  2A ->   9B =  -0.929728
  3A ->   8B =   0.321310

 -------------------------------------------------------------
 Excitation n.  17: 115.001373 eV  f = 0.0000  <S**2> = 1.0172
 -------------------------------------------------------------
  1A ->   2B =  -0.950651
  1A ->   8B =   0.310233

 -------------------------------------------------------------
 Excitation n.  18: 115.454980 eV  f = 0.0000  <S**2> = 2.0000
 -------------------------------------------------------------
  1A ->   4B =  -0.679768
  1A ->   5B =   0.568999
  1A ->   8B =  -0.142778
  1A ->   9B =   0.440193

 -------------------------------------------------------------
 Excitation n.  19: 115.454980 eV  f = 0.0000  <S**2> = 2.0000
 -------------------------------------------------------------
  1A ->   4B =  -0.568999
  1A ->   5B =  -0.679768
  1A ->   8B =  -0.440193
  1A ->   9B =  -0.142778

 -------------------------------------------------------------
 Excitation n.  20: 118.856432 eV  f = 0.0000  <S**2> = 2.0000
 -------------------------------------------------------------
  1A ->   3B =   0.621799
  1A ->   4B =  -0.570321
  1A ->   6B =  -0.112937
  1A ->   7B =  -0.524731

Thomas-Reiche-Kuhn sum rule =   0.000000


 *** dynamical TDA activated ***

 ---------------------------------------------------------------------------------------------------
  First-order dynamical correction to static Bethe-Salpeter excitation energies                     
 ---------------------------------------------------------------------------------------------------
  BSE neutral excitation must be lower than the GW gap =   6.474497 eV
 ---------------------------------------------------------------------------------------------------
      #          Static (eV)         Dynamic (eV)      Correction (eV)         Renorm. (eV)
 ---------------------------------------------------------------------------------------------------
      1           -2.300242           -2.514146           -0.213904            1.014404
      2            0.099402           -0.151189           -0.250591            1.013468
      3            1.867213            1.723326           -0.143887            1.011906
      4            1.867213            1.723326           -0.143887            1.011906
      5            3.891249            3.748669           -0.142581            1.013889
      6            5.491558            5.310106           -0.181452            1.013155
      7            5.491558            5.310106           -0.181452            1.013155
      8            7.072443            6.910211           -0.162232            1.013494
      9            9.937851            9.695362           -0.242489            1.014455
     10           10.268119           10.083710           -0.184410            1.010499
 ---------------------------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
  Tr@BSE@UG0W0 correlation energy (spin-conserved) =        0.0000000000
  Tr@BSE@UG0W0 correlation energy (spin-flip)      =        0.0000000000
  Tr@BSE@UG0W0 correlation energy                  =        0.0000000000
  Tr@BSE@UG0W0 total energy                        =      -14.5065505488
 -------------------------------------------------------------------------------

                                       Total CPU time for G0W0 =      0.003 seconds

                                      Total CPU time for QuAcK =      0.006 seconds