
4 GPU(s) detected.

Patched coupled.in -> num_procs = 4 (SLURM_GPUS_ON_NODE='4')
/home/users/sajagbe2/.local/lib/python3.11/site-packages/pyscf/dft/libxc.py:511: UserWarning: Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, corresponding to the original definition by Stephens et al. (issue 1480) and the same as the B3LYP functional in Gaussian. To restore the VWN5 definition, you can put the setting "B3LYP_WITH_VWN5 = True" in pyscf_conf.py
  warnings.warn('Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, '


============================================================
                   Electrostatic Map Suite
                    By Stephen O. Ajagbe
============================================================
============================================================
                  Electrostatic Tuning Maps
             Built on efforts by the Gozem Lab
   See: https://pubs.acs.org/doi/10.1021/acs.jpcb.9b00489
============================================================



4 GPU(s) detected.

Calculating Tuning of:  ['exe']
Using molecular states: {'neutral': True, 'td': True}


============================================================
                Calculation Type: combined
                Number of surface points: 155
                Parallel Processing: True
============================================================


Logging results to: logs_20260904_223152

WARN: SCF failed to converge

SCF not converged.
SCF energy = -1896.05437730851

WARN: canonicalized orbital HOMO 0.09757498529067235 > LUMO 0.0016662837382223714 

converged SCF energy = -1896.49521237608
Spin 0 (2S+1=1) converged: E = -1896.495212 Ha

Lowest energy: spin=0 (2S+1=1), E=-1896.495212 Ha
Saving GPU object type: <class 'gpu4pyscf.scf.soscf.SecondOrderRKS'>
Saving functional (from parameter): b3lyp
Saved to molecule_alone.chk, Energy: -1896.495212376079 (GPU)
Multi-GPU detected. Using subprocess for single-GPU TDDFT...
TDDFT completed in subprocess on GPU 0, states: 3


============================================================
                Raw Properties (No Surface)
                Total raw properties calculated: 3
                s1_exe: 0.137448
                s2_exe: 0.553961
                s3_exe: 0.823391
============================================================


Running combined calculation with all 155 surface points...
Summary log initialized: logs_20260904_223152/calculation_summary.out

=== Resurrecting /data/PHO_WORK/sajagbe2/QMMM/LOVCalculations/lf-proto/lov-protein/coupled-combined/AT2/singlet/molecule_alone.chk ===
Loaded XC functional: b3lyp
Creating DFT object with xc=b3lyp
Converting <class 'pyscf.dft.rks.RKS'> to GPU...
Successfully converted to GPU: <class 'gpu4pyscf.dft.rks.RKS'>


******** <class 'gpu4pyscf.dft.rks.RKS'> ********
method = RKS
initial guess = chkfile
damping factor = 0
level_shift factor = 0
DIIS = <class 'gpu4pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /tmp/tmp92l7ddvj.chk
max_memory 4000 MB (current use 2002 MB)
XC library gpu4pyscf.dft.libxc version 7.0.0 (CUDA)
    unable to decode the reference due to https://github.com/NVIDIA/cuda-python/issues/29
XC functionals = b3lyp
small_rho_cutoff = 1e-07
Set gradient conv threshold to 3.16228e-05
init E= -1896.49521237618
  HOMO = 0.00166628374694584  LUMO = 0.0975749853077962
cycle= 1 E= -1896.51548591762  delta_E= -0.0203  |g|= 0.574  |ddm|= 2.39
  HOMO = 0.142440107140205  LUMO = 0.165985251822086
cycle= 2 E= -1873.08136330875  delta_E= 23.4  |g|=    5  |ddm|= 6.59
  HOMO = 0.0164159712681838  LUMO = 0.0804999208728377
cycle= 3 E= -1896.52886733198  delta_E= -23.4  |g|= 0.562  |ddm|= 6.46
  HOMO = 0.0590639323317446  LUMO = 0.0816875623959682
cycle= 4 E= -1896.59109617949  delta_E= -0.0622  |g|= 0.244  |ddm|= 0.638
  HOMO = 0.103994315154103  LUMO = 0.105909197503901
cycle= 5 E= -1893.29180348253  delta_E=  3.3  |g|=  2.1  |ddm|= 3.64
  HOMO = 0.0819847224235013  LUMO = 0.109693826489409
cycle= 6 E= -1896.01781472021  delta_E= -2.73  |g|=    1  |ddm|= 2.76
  HOMO = 0.0653265792054528  LUMO = 0.0909203860672928
cycle= 7 E= -1896.06787408846  delta_E= -0.0501  |g|= 0.913  |ddm|= 0.333
  HOMO = 0.0692559223175623  LUMO = 0.0823857217737766
cycle= 8 E= -1896.08843604728  delta_E= -0.0206  |g|= 0.875  |ddm|= 0.152

WARN: HOMO 0.0726801365926165 == LUMO 0.0731580909731148

cycle= 9 E= -1896.6068315902  delta_E= -0.518  |g|= 0.25  |ddm|= 2.31
  HOMO = 0.0707615098135984  LUMO = 0.0782092406795065
cycle= 10 E= -1896.10808653508  delta_E= 0.499  |g|= 0.871  |ddm|= 2.25
  HOMO = 0.0719271996653688  LUMO = 0.074840442527896
cycle= 11 E= -1896.54217786589  delta_E= -0.434  |g|= 0.487  |ddm|= 1.36
  HOMO = 0.0645862705101751  LUMO = 0.0895696993423408
cycle= 12 E= -1896.07608824633  delta_E= 0.466  |g|= 0.92  |ddm|= 1.41
  HOMO = 0.0682362707222703  LUMO = 0.0890441764289561
cycle= 13 E= -1896.1172141562  delta_E= -0.0411  |g|= 0.901  |ddm|= 0.235
  HOMO = 0.0686408904097028  LUMO = 0.101160074833441
cycle= 14 E= -1896.057915362  delta_E= 0.0593  |g|= 0.956  |ddm|= 0.227
  HOMO = 0.0628264619249802  LUMO = 0.094518811110637
cycle= 15 E= -1896.07632726094  delta_E= -0.0184  |g|= 0.934  |ddm|= 0.0772
  HOMO = 0.0633369356687085  LUMO = 0.09463884577491
cycle= 16 E= -1896.07463694851  delta_E= 0.00169  |g|= 0.936  |ddm|= 0.0906
  HOMO = 0.0655879192773835  LUMO = 0.0918070948260627
cycle= 17 E= -1896.08937868881  delta_E= -0.0147  |g|= 0.916  |ddm|= 0.116
  HOMO = 0.0607519184069668  LUMO = 0.0978158586586988
cycle= 18 E= -1896.53736706586  delta_E= -0.448  |g|= 0.568  |ddm|= 2.32
  HOMO = 0.0697356350126257  LUMO = 0.079578152934022
cycle= 19 E= -1896.39117169414  delta_E= 0.146  |g|= 0.734  |ddm|= 1.87
  HOMO = 0.0674142710762478  LUMO = 0.0806722790803531
cycle= 20 E= -1896.16372596372  delta_E= 0.227  |g|= 0.904  |ddm|= 0.619
  HOMO = 0.0642924756452846  LUMO = 0.0880674102651659
cycle= 21 E= -1896.0895023695  delta_E= 0.0742  |g|= 0.931  |ddm|= 0.308
  HOMO = 0.0377171170288915  LUMO = 0.0758130892635389
cycle= 22 E= -1896.54147184215  delta_E= -0.452  |g|= 0.548  |ddm|= 2.33
  HOMO = 0.0519866423061554  LUMO = 0.0839452095843747
cycle= 23 E= -1896.57614658661  delta_E= -0.0347  |g|= 0.358  |ddm|= 0.576
  HOMO = 0.0617057553401828  LUMO = 0.0780185941059107
cycle= 24 E= -1896.58787665522  delta_E= -0.0117  |g|= 0.294  |ddm|= 0.201
  HOMO = 0.0710487827282379  LUMO = 0.073427022325211
cycle= 25 E= -1896.64047973463  delta_E= -0.0526  |g|= 0.0991  |ddm|= 1.12
  HOMO = 0.0707668591407975  LUMO = 0.0783571343356898
cycle= 26 E= -1896.53923217706  delta_E= 0.101  |g|=  0.5  |ddm|= 0.685
  HOMO = 0.069882488326617  LUMO = 0.0780533294899366
cycle= 27 E= -1896.54285018413  delta_E= -0.00362  |g|= 0.485  |ddm|= 0.104
  HOMO = 0.0699408163953101  LUMO = 0.0780989457848214
cycle= 28 E= -1896.53593901032  delta_E= 0.00691  |g|= 0.501  |ddm|= 0.0261
  HOMO = 0.0703298115620009  LUMO = 0.0783916790642704
cycle= 29 E= -1896.57089724497  delta_E= -0.035  |g|= 0.417  |ddm|= 0.171
  HOMO = 0.0686174146621851  LUMO = 0.0786943789995892
cycle= 30 E= -1896.48436026457  delta_E= 0.0865  |g|= 0.602  |ddm|= 0.335
  HOMO = 0.069375991159583  LUMO = 0.0791764767972999
cycle= 31 E= -1896.49562315441  delta_E= -0.0113  |g|= 0.582  |ddm|= 0.0438
  HOMO = 0.0688242512761339  LUMO = 0.0785869440123159
cycle= 32 E= -1896.49536923907  delta_E= 0.000254  |g|= 0.583  |ddm|= 0.0376
  HOMO = 0.0676208656312996  LUMO = 0.0780447868691598
cycle= 33 E= -1896.63253889674  delta_E= -0.137  |g|= 0.161  |ddm|= 0.668
  HOMO = 0.0644956011570905  LUMO = 0.0782707342777593
cycle= 34 E= -1896.63673268399  delta_E= -0.00419  |g|= 0.124  |ddm|= 0.533
  HOMO = 0.0664796748913396  LUMO = 0.0774962696050683
cycle= 35 E= -1896.64394691507  delta_E= -0.00721  |g|= 0.0205  |ddm|= 0.215
  HOMO = 0.0670817472348116  LUMO = 0.0774640299957752
cycle= 36 E= -1896.6432942634  delta_E= 0.000653  |g|= 0.0444  |ddm|= 0.116
  HOMO = 0.0670057262898328  LUMO = 0.0774936482839113
cycle= 37 E= -1896.64360767477  delta_E= -0.000313  |g|= 0.034  |ddm|= 0.0196
  HOMO = 0.0668513969061721  LUMO = 0.077519086669911
cycle= 38 E= -1896.64402717809  delta_E= -0.00042  |g|= 0.0154  |ddm|= 0.0348
  HOMO = 0.0667960474316569  LUMO = 0.0775060476736544
cycle= 39 E= -1896.64412106345  delta_E= -9.39e-05  |g|= 0.00593  |ddm|= 0.0185
  HOMO = 0.0667608974512131  LUMO = 0.0774970744206397
cycle= 40 E= -1896.64413698282  delta_E= -1.59e-05  |g|= 0.00101  |ddm|= 0.0127
  HOMO = 0.0667607883841325  LUMO = 0.0774859327706409
cycle= 41 E= -1896.64413733243  delta_E= -3.5e-07  |g|= 0.000157  |ddm|= 0.0016
  HOMO = 0.0667677040015598  LUMO = 0.0774906752572779
cycle= 42 E= -1896.64413734559  delta_E= -1.32e-08  |g|= 0.000118  |ddm|= 0.00068
  HOMO = 0.0667639465760738  LUMO = 0.0774881806771088
cycle= 43 E= -1896.64413734724  delta_E= -1.65e-09  |g|= 0.000104  |ddm|= 0.000263
  HOMO = 0.0667660575405681  LUMO = 0.0774882810791536
cycle= 44 E= -1896.64413735043  delta_E= -3.2e-09  |g|= 7.93e-05  |ddm|= 0.00041
  HOMO = 0.0667656830523936  LUMO = 0.0774881341994831
cycle= 45 E= -1896.64413735199  delta_E= -1.55e-09  |g|= 5.76e-05  |ddm|= 0.000182
  HOMO = 0.0667653497145219  LUMO = 0.0774882337079141
cycle= 46 E= -1896.64413735328  delta_E= -1.29e-09  |g|= 1.93e-05  |ddm|= 7.2e-05
  HOMO = 0.0667652165450375  LUMO = 0.0774882522685059
cycle= 47 E= -1896.64413735343  delta_E= -1.51e-10  |g|= 6.28e-06  |ddm|= 2.77e-05
converged SCF energy = -1896.64413735343
Resurrected GPU DFT object: <class 'gpu4pyscf.dft.rks.RKS'>, Energy: -1896.6441373534321
Multi-GPU detected. Using subprocess for single-GPU TDDFT...
TDDFT completed in subprocess on GPU 0, states: 3


******** <class 'gpu4pyscf.dft.rks.RKS'> ********
method = RKS
initial guess = chkfile
damping factor = 0
level_shift factor = 0
DIIS = <class 'gpu4pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = molecule_alone.chk
max_memory 4000 MB (current use 2128 MB)
XC library gpu4pyscf.dft.libxc version 7.0.0 (CUDA)
    unable to decode the reference due to https://github.com/NVIDIA/cuda-python/issues/29
XC functionals = b3lyp
small_rho_cutoff = 1e-07
Overwritten attributes  energy_nuc get_hcore  of <class 'gpu4pyscf.dft.rks.RKS'>
<class 'gpu4pyscf.dft.rks.RKS'> does not have attributes  charge spin basis
Set gradient conv threshold to 3.16228e-05
init E= -1896.68765185352
  HOMO = 0.0479798878371996  LUMO = 0.0624196119389894
cycle= 1 E= -1896.67308324187  delta_E= 0.0146  |g|= 0.172  |ddm|= 0.42
  HOMO = 0.0899234390364409  LUMO = 0.0990076561041374
cycle= 2 E= -1893.14600182984  delta_E= 3.53  |g|= 2.24  |ddm|= 3.52
  HOMO = 0.0530073159946819  LUMO = 0.0605576858908857
cycle= 3 E= -1896.41240535571  delta_E= -3.27  |g|= 0.787  |ddm|= 2.97
  HOMO = 0.0506831926254663  LUMO = 0.0618801417724966
cycle= 4 E= -1896.67286342079  delta_E= -0.26  |g|= 0.17  |ddm|= 1.56
  HOMO = 0.053656271579627  LUMO = 0.061118112046442
cycle= 5 E= -1896.67617745535  delta_E= -0.00331  |g|= 0.168  |ddm|= 0.667
  HOMO = 0.0526472851127372  LUMO = 0.0609589533183391
cycle= 6 E= -1896.66587988738  delta_E= 0.0103  |g|= 0.229  |ddm|= 0.113
  HOMO = 0.0522643413682908  LUMO = 0.0611216338805041
cycle= 7 E= -1896.67400673228  delta_E= -0.00813  |g|= 0.183  |ddm|= 0.079
  HOMO = 0.052183287998199  LUMO = 0.0614702555845203
cycle= 8 E= -1896.67698861521  delta_E= -0.00298  |g|= 0.16  |ddm|= 0.0356
  HOMO = 0.0516692312809085  LUMO = 0.0615087391200434
cycle= 9 E= -1896.68422396104  delta_E= -0.00724  |g|= 0.093  |ddm|= 0.113
  HOMO = 0.051283573358524  LUMO = 0.0616824948697256
cycle= 10 E= -1896.68753184999  delta_E= -0.00331  |g|= 0.034  |ddm|= 0.104
  HOMO = 0.0509842331253593  LUMO = 0.0617893457854778
cycle= 11 E= -1896.68805406913  delta_E= -0.000522  |g|= 0.00338  |ddm|= 0.0689
  HOMO = 0.0509272670277285  LUMO = 0.0617172409250516
cycle= 12 E= -1896.68805509912  delta_E= -1.03e-06  |g|= 0.00294  |ddm|= 0.00319
  HOMO = 0.0509685485375529  LUMO = 0.0617194654824169
cycle= 13 E= -1896.68805770672  delta_E= -2.61e-06  |g|= 0.00145  |ddm|= 0.00269
  HOMO = 0.0509919080551719  LUMO = 0.0617199173099974
cycle= 14 E= -1896.6880586097  delta_E= -9.03e-07  |g|= 0.000492  |ddm|= 0.0037
  HOMO = 0.0509868889738574  LUMO = 0.0617211178190257
cycle= 15 E= -1896.68805871149  delta_E= -1.02e-07  |g|= 7.14e-05  |ddm|= 0.000759
  HOMO = 0.0509864480396826  LUMO = 0.0617209101380235
cycle= 16 E= -1896.6880587134  delta_E= -1.91e-09  |g|= 3.69e-05  |ddm|= 0.000123
  HOMO = 0.050985420980628  LUMO = 0.0617209225765386
cycle= 17 E= -1896.68805871166  delta_E= 1.74e-09  |g|= 7.13e-05  |ddm|= 0.000208
  HOMO = 0.0509860538317073  LUMO = 0.0617209026170027
cycle= 18 E= -1896.68805871398  delta_E= -2.32e-09  |g|= 1.74e-05  |ddm|= 0.000111
  HOMO = 0.0509862475880925  LUMO = 0.0617210150919142
cycle= 19 E= -1896.68805871413  delta_E= -1.56e-10  |g|= 1.26e-05  |ddm|= 3.01e-05
converged SCF energy = -1896.68805871413
Running TDDFT in current process (force_single_gpu=True)


******** <class 'gpu4pyscf.tdscf.rks.TDDFT'> for <class 'gpu4pyscf.dft.rks.RKS'> ********
nstates = 3 singlet
deg_eia_thresh = 1.000e-03
wfnsym = None
conv_tol = 1e-05
eigh lindep = 1e-12
eigh level_shift = 0
eigh max_cycle = 100
chkfile = molecule_alone.chk
max_memory 4000 MB (current use 2123 MB)


Excited State energies (eV)
[0.13530791 0.56106304 0.79429093]
Combined effects: {'s1_exe_effect': -0.00214157421046246, 's2_exe_effect': 0.007095738459319101, 's3_exe_effect': -0.02909609258490764}

Final statistics written to: logs_20260904_223152/calculation_summary.out
Raw properties appended to: logs_20260904_223152/calculation_summary.out
Created: ligand_s1_exe.mol2
Created: ligand_s2_exe.mol2
Created: ligand_s3_exe.mol2
Created: ligand_s1_exe_normalized.mol2
Created: ligand_s2_exe_normalized.mol2
Created: ligand_s3_exe_normalized.mol2

Created: ligand_tuning_summary.csv

Organizing results into: results_ligand_2026-09-04_22-37-27/
  Moved: ligand_tuning_summary.csv
  Moved 6 MOL2 files
  Added normalization parameters to summary
  Moved: logs_20260904_223152/ -> logs/
All expected output files were created.
