******** <class 'pyscf.dft.rks.RKS'> ********
method = RKS-RHF
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-06
SCF conv_tol_grad = 0.001
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /tmp/tmpujs_9cg4
max_memory 4000 MB (current use 330 MB)
XC library pyscf.dft.libxc version 5.1.7
    S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018)
XC functionals = LDA,VWN
    P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
    F. Bloch, Z. Phys. 57, 545 (1929)
    S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)
small_rho_cutoff = 1e-07
init E= -0.975835287319194
  HOMO = -0.240236071361371  LUMO = -0.232472696009678
cycle= 1 E= -0.843663058871698  delta_E= 0.132  |g|= 0.158  |ddm|= 1.73
  HOMO = -0.269326141644158  LUMO = -0.0814823905546515
cycle= 2 E= -0.971037770977669  delta_E= -0.127  |g|= 0.0933  |ddm|= 1.77
  HOMO = -0.217972509045759  LUMO = -0.164108107246844
cycle= 3 E= -0.976403877159545  delta_E= -0.00537  |g|= 0.0185  |ddm|= 0.17
  HOMO = -0.233900375622859  LUMO = -0.22132191699576
cycle= 4 E= -0.842973588883007  delta_E= 0.133  |g|= 0.161  |ddm|= 1.74
  HOMO = -0.233864241003865  LUMO = -0.221385419528567
cycle= 5 E= -0.842986574439296  delta_E= -1.3e-05  |g|= 0.161  |ddm|= 0.000201
  HOMO = -0.252100185835239  LUMO = -0.191562953026658
cycle= 6 E= -0.974203832204543  delta_E= -0.131  |g|= 0.0612  |ddm|= 1.76
  HOMO = -0.276624936028661  LUMO = -0.160381617964388
cycle= 7 E= -0.969954658940744  delta_E= 0.00425  |g|= 0.103  |ddm|= 0.0902
  HOMO = -0.251970288809492  LUMO = -0.190814690661144
cycle= 8 E= -0.973745980820919  delta_E= -0.00379  |g|= 0.0672  |ddm|= 0.0842
  HOMO = -0.248062586402625  LUMO = -0.195920144284229
cycle= 9 E= -0.974205300506511  delta_E= -0.000459  |g|= 0.0615  |ddm|= 0.0158
  HOMO = -0.231247848438295  LUMO = -0.222471008694063
cycle= 10 E= -0.841987046644518  delta_E= 0.132  |g|= 0.166  |ddm|= 1.76
  HOMO = -0.231248106322109  LUMO = -0.222418335056127
cycle= 11 E= -0.841896423471912  delta_E= 9.06e-05  |g|= 0.166  |ddm|= 0.0173
  HOMO = -0.229754431048085  LUMO = -0.223500624464917
cycle= 12 E= -0.829025723123418  delta_E= 0.0129  |g|= 0.225  |ddm|= 0.179
  HOMO = -0.229715328543372  LUMO = -0.223359522803996
cycle= 13 E= -0.820579818637716  delta_E= 0.00845  |g|= 0.255  |ddm|= 0.0531
  HOMO = -0.233351083256068  LUMO = -0.222177204630524
cycle= 14 E= -0.796683964807531  delta_E= 0.0239  |g|= 0.327  |ddm|= 0.106
  HOMO = -0.252580704174018  LUMO = -0.206724509868684
cycle= 15 E= -0.593616469931719  delta_E= 0.203  |g|= 0.422  |ddm|= 0.841
  HOMO = -0.286406927907443  LUMO = -0.20466233071414
cycle= 16 E= -0.600092388977395  delta_E= -0.00648  |g|= 0.411  |ddm|= 0.0834
  HOMO = -0.290429943328784  LUMO = -0.1818284014037
cycle= 17 E= -0.603684429788989  delta_E= -0.00359  |g|= 0.397  |ddm|= 0.168

WARN: HOMO -0.278349034242023 == LUMO -0.278343900493722

cycle= 18 E= 2.24900041091068  delta_E= 2.85  |g|= 0.0141  |ddm|= 2.35
  HOMO = -0.259216850129223  LUMO = 0.24184897753508
cycle= 19 E= -0.652408431218968  delta_E= -2.9  |g|= 0.351  |ddm|= 2.33
  HOMO = -0.261102610510189  LUMO = 0.242051351038332
cycle= 20 E= -0.650706689253083  delta_E= 0.0017  |g|= 0.354  |ddm|= 0.00828
  HOMO = -0.272511627826457  LUMO = 0.218481116242356
cycle= 21 E= -0.644751595667135  delta_E= 0.00596  |g|= 0.362  |ddm|= 0.0423
  HOMO = -0.266022895477688  LUMO = 0.21201787075594
cycle= 22 E= -0.650904103975347  delta_E= -0.00615  |g|= 0.357  |ddm|= 0.0249
  HOMO = -0.277754320718314  LUMO = 0.222967540993986
cycle= 23 E= -0.640142152731786  delta_E= 0.0108  |g|= 0.365  |ddm|= 0.0455
  HOMO = -0.282237535762711  LUMO = 0.22829899301471
cycle= 24 E= -0.636231540129774  delta_E= 0.00391  |g|= 0.372  |ddm|= 0.0184
  HOMO = -0.272662684438663  LUMO = 0.2093505659929
cycle= 25 E= -0.647265471812662  delta_E= -0.011  |g|= 0.35  |ddm|= 0.0522
  HOMO = -0.273099224722603  LUMO = 0.214956910409771
cycle= 26 E= -0.646835009000735  delta_E= 0.00043  |g|= 0.35  |ddm|= 0.00183
  HOMO = -0.186057067231421  LUMO = 0.00215015406819263
cycle= 27 E= -0.812208020088946  delta_E= -0.165  |g|= 0.281  |ddm|= 1.04
  HOMO = -0.202741398224777  LUMO = -0.0946454034758526
cycle= 28 E= -0.911116262413213  delta_E= -0.0989  |g|= 0.296  |ddm|= 0.787
  HOMO = -1.38945154467629  LUMO = -0.246744575073062
cycle= 29 E= 0.256872999481458  delta_E= 1.17  |g|= 0.858  |ddm|= 3.31
  HOMO = -0.24691129434042  LUMO = -0.166787771711011
cycle= 30 E= -0.960922540553049  delta_E= -1.22  |g|= 0.145  |ddm|= 3.17
  HOMO = -0.258042971506229  LUMO = -0.201178550785173
cycle= 31 E= -0.96069047377714  delta_E= 0.000232  |g|= 0.157  |ddm|= 0.228
  HOMO = -0.265241685107918  LUMO = -0.204317970391955
cycle= 32 E= -0.902778502103004  delta_E= 0.0579  |g|= 0.316  |ddm|= 0.241
  HOMO = -0.285232792041981  LUMO = -0.203130925117996
cycle= 33 E= -0.848952369688372  delta_E= 0.0538  |g|= 0.373  |ddm|= 0.158
  HOMO = -0.233363569096514  LUMO = -0.193942466031123
cycle= 34 E= -0.813696070382948  delta_E= 0.0353  |g|= 0.376  |ddm|= 0.122
  HOMO = -0.203290685248335  LUMO = -0.191567600273396
cycle= 35 E= -0.648921453754669  delta_E= 0.165  |g|= 0.377  |ddm|= 0.511
  HOMO = -0.185859079085314  LUMO = -0.0930949220389988
cycle= 36 E= -0.80206592955356  delta_E= -0.153  |g|= 0.304  |ddm|= 1.52
  HOMO = -0.269123954950319  LUMO = -0.189769268149098
cycle= 37 E= -0.696567817767212  delta_E= 0.105  |g|= 0.392  |ddm|=  1.6
  HOMO = -0.285058589382349  LUMO = -0.205428570149318
cycle= 38 E= -0.771712115209754  delta_E= -0.0751  |g|= 0.41  |ddm|= 0.238
  HOMO = -0.286540320829857  LUMO = -0.212031697897475
cycle= 39 E= -0.886206022768214  delta_E= -0.114  |g|= 0.339  |ddm|= 0.298
  HOMO = -0.222581188279606  LUMO = -0.0691199016576579
cycle= 40 E= -0.539234308787291  delta_E= 0.347  |g|= 0.529  |ddm|= 1.66
  HOMO = -0.334869251747173  LUMO = 0.075960540519241
cycle= 41 E= -0.4718409634527  delta_E= 0.0674  |g|= 0.701  |ddm|= 0.827
  HOMO = -0.105322924666721  LUMO = -0.0454646102041044
cycle= 42 E= -0.767292730648676  delta_E= -0.295  |g|= 0.422  |ddm|= 1.33
  HOMO = -0.165482655870802  LUMO = -0.0817917567972563
cycle= 43 E= -0.634920210030371  delta_E= 0.132  |g|= 0.446  |ddm|= 0.768
  HOMO = -0.233918600115988  LUMO = 0.0306838647399949
cycle= 44 E= -0.378598856557861  delta_E= 0.256  |g|= 0.734  |ddm|= 1.19
  HOMO = -0.28250334558434  LUMO = 0.0699656167473046
cycle= 45 E= -0.257577172019779  delta_E= 0.121  |g|= 0.765  |ddm|= 0.395
  HOMO = -0.333671959919842  LUMO = 0.0474900231259649
cycle= 46 E= -0.235341784585762  delta_E= 0.0222  |g|= 0.796  |ddm|= 0.213
  HOMO = -0.434917122837598  LUMO = -0.0433981288280808
cycle= 47 E= -0.517899901366758  delta_E= -0.283  |g|= 0.744  |ddm|= 2.25
  HOMO = -0.408969322568915  LUMO = -0.0064828452606689
cycle= 48 E= -0.553380675802523  delta_E= -0.0355  |g|= 0.744  |ddm|= 0.185
  HOMO = -0.432246499719119  LUMO = -0.0661415386263043
cycle= 49 E= -0.441531382731918  delta_E= 0.112  |g|= 0.829  |ddm|= 0.392
  HOMO = -0.360026474362016  LUMO = -0.269231689364324
cycle= 50 E= -0.944314754549897  delta_E= -0.503  |g|= 0.211  |ddm|= 1.38
SCF not converged.
SCF energy = -0.944314754549897