snum{ NoSpherA2{ use_aspherical = False .type = bool add_disp = False .type = bool dir = "" .type = str name = "" .type = str cmd = "" .type = str basis_name = "def2-SVP" .type = str becke_accuracy = "Normal" .type = str Calculate = True .type = bool charge = 0 .type = str cluster_radius = 0 .type = int cluster_grow = True .type = bool DIIS = "0.01" .type = str Disorder_Groups = "" .type = str ELMOdb{ maxtail = 10 .type = int nspect = 1 .type = str ntail = 1 .type = int nssbond = 1 .type = str str_exbsinp = "N N 15 6 s s s p p d" .type = str str_fraginp = "N 1 1 .f. CA N H1" .type = str str_nat = 0 .type = str str_ncltd = False .type = str str_nfrag = 1 .type = str str_resname = "ALE; GLY; URI; FLO" .type = str str_specac = False .type = str specinp = "1 Cu1 4 1 5" .type = str spect = False .type = bool ssbond = False .type = bool ssbondinp = " 1 100" .type = str tail = False .type = bool } fchk_file = "" .type = str file = "" .type = str full_HAR = False .type = bool gl_pointsize = "1" .type = str h_afix = True .type = bool h_aniso = True .type = bool keep_wfn = True .type = bool Max_HAR_Cycles = 10 .type = str method = "B3LYP" .type = str modular = "direct" .type = str multiplicity = 0 .type = str ORCA_SCF_Conv = "NormalSCF" .type = str ORCA_SCF_Strategy = "NormalConv" .type = str ORCA_Solvation = "Vacuum" .type = str ORCA_FC = False .type = bool precise_output = False .type = bool Property_Elf = False .type = bool Property_Eli = True .type = bool Property_ESP = False .type = bool Property_Lap = True .type = bool Property_RDG = True .type = bool Property_DEF = True .type = bool Property_MO = False .type = bool Property_MO_number = 0 .type = int Property_ATOM = False .type = bool Property_ATOM_number = 0 .type = int Property_all_MOs = False .type = bool pySCF_PBC = False .type = bool pySCF_Damping = "0.6" .type = str Relativistic = False .type = bool run_refine = True .type = bool source = "'Please Select'" .type = str wfn2fchk_SF = True .type = bool wfn2fchk_debug = False .type = bool make_fcf_only = False .type = bool map_min = 0.0 .type = float map_max = 0.0 .type = float map_radius = "2.0" .type = str map_resolution = "0.1" .type = str map_scale_max = "0.01" .type = str map_scale_min = "-0.01" .type = str map_scale_name = "BWR" .type = str map_type = "" .type = str mem = 2 .type = str ncpus = 1 .type = str no_backup = False .type = bool } } NoSpherA2{ }