----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1 release Git: Rev {HEAD} add49b9 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. in press (2017). (doi: 10.1021/acs.jctc.7b00174) ----------------------------------------------------------------------- Psi4 started on: Monday, 04 October 2021 08:52AM Process ID: 2197 PSIDATADIR: /datapool/usr/local/src/psi4/miniconda3_6/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 1024 mb import numpy as np import psi4 import math molecule mol { 0 1 O 0.00000000 0.00000000 0.00000000 H -0.75301500 0.00000000 0.56774300 H 0.75301500 0.00000000 0.56774300 } set scf_type df set basis 6-31G(d_p) set reference rhf set MOLDEN_WRITE true set WRITER_FILE_LABEL output set print_mos true e, wfn = energy('scf', return_wfn=True) newline = """ """ print_out("Molecular Orbitals with AO's Listed"+newline) # Use Andy's handy little AO name helper function ao_labels = [] for s in range(wfn.basisset().nshell()): shell = wfn.basisset().shell(s) center = str(shell.ncenter+1) am = shell.am amchar = shell.amchar basename = '{'+wfn.molecule().symbol(shell.ncenter)+center+'} '+amchar if amchar == 'd' and wfn.basisset().has_puream() == True: for i in range(1,6): ao_labels.append(basename+' '+str(i)) continue for j in range(0,am+1): lx = am - j for lz in range(0, j + 1): ly = j - lz ao_labels.append(basename+'x'*lx+'y'*ly+'z'*lz) evals = list(np.array(wfn.epsilon_a_subset("AO", "OCC")).astype(str)) coeffs = list(np.array(wfn.Ca_subset("AO", "OCC")).astype(str)) length = int(math.ceil(len(evals)/6)) rem = len(evals)%6 start = 0 end = 0 for i in range(length+1): if rem == 0 and i == length: break if rem != 0 and i == length: start = end end = start + rem else: start = i*6 end = (i+1)*6 lin = "%12s" % (' ') for j in range(start,end): lin+= "%10d" % (j+1) print_out(lin+newline) lin = " " for num in range(start,end): lin+= "%10.3f" % (float(evals[num])) print_out("Eigenvalues: "+lin+newline) for j in range(len(coeffs)): lin = "%3d %5s" % (j+1,ao_labels[j].split()[0]) lin += "%5s" % (" ".join(ao_labels[j].split()[1:])) for num in range(start,end): lin+= "%10.5f" % (float(coeffs[j][num])) print_out(lin+newline) print_out(newline) oeprop(wfn, "MULLIKEN_CHARGES") mol.print_out() print_variables() -------------------------------------------------------------------------- Memory set to 976.562 MiB by Python driver. *** tstart() called on talon-c6-u34 *** at Mon Oct 4 08:52:05 2021 => Loading Basis Set <= Name: 6-31G(D_P) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 140 file /datapool/usr/local/src/psi4/miniconda3_6/share/psi4/basis/6-31g_d_p_.gbs atoms 2-3 entry H line 35 file /datapool/usr/local/src/psi4/miniconda3_6/share/psi4/basis/6-31g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 4 Threads, 976 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.000000000000 -0.063538885896 15.994914619560 H -0.753015000000 -0.000000000000 0.504204114104 1.007825032070 H 0.753015000000 0.000000000000 0.504204114104 1.007825032070 Running in c2v symmetry. Rotational constants: A = 29.21616 B = 14.74939 C = 9.80132 [cm^-1] Rotational constants: A = 875878.54050 B = 442175.63129 C = 293836.28903 [MHz] Nuclear repulsion = 9.329409745646918 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G(D_P) Blend: 6-31G(D_P) Number of shells: 12 Number of basis function: 25 Number of Cartesian functions: 25 Spherical Harmonics?: false Max angular momentum: 2 => Loading Basis Set <= Name: (6-31G(D_P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 220 file /datapool/usr/local/src/psi4/miniconda3_6/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 50 file /datapool/usr/local/src/psi4/miniconda3_6/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A1 12 12 0 0 0 0 A2 2 2 0 0 0 0 B1 7 7 0 0 0 0 B2 4 4 0 0 0 0 ------------------------------------------------------- Total 25 25 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libpcm.so.1 00007F8C64E1E02A Unknown Unknown Unknown libpthread.so.0 00007F8C6FA19630 Unknown Unknown Unknown libpcm.so.1 00007F8C64E1D739 Unknown Unknown Unknown libpthread.so.0 00007F8C6FA19630 Unknown Unknown Unknown