----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 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. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Thursday, 23 September 2021 02:34PM Process ID: 9226 Host: talon-c6-u34 PSIDATADIR: /datapool/usr/local/src/psi4/psi4-python37/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 Thu Sep 23 14:34:44 2021 => Loading Basis Set <= Name: 6-31G(D_P) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 149 file /datapool/usr/local/src/psi4/psi4-python37/share/psi4/basis/6-31g_d_p_.gbs atoms 2-3 entry H line 44 file /datapool/usr/local/src/psi4/psi4-python37/share/psi4/basis/6-31g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith 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 -0.063538885905 15.994914619570 H -0.753015000000 -0.000000000000 0.504204114095 1.007825032230 H 0.753015000000 0.000000000000 0.504204114095 1.007825032230 Running in c2v symmetry. Rotational constants: A = 29.21616 B = 14.74939 C = 9.80132 [cm^-1] Rotational constants: A = 875878.54705 B = 442175.63459 C = 293836.29122 [MHz] Nuclear repulsion = 9.329409782317384 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 221 file /datapool/usr/local/src/psi4/psi4-python37/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /datapool/usr/local/src/psi4/psi4-python37/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 <== DFHelper Memory: AOs need 0.001 GiB; user supplied 0.715 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 732 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D_P) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 2.1432303580E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.54441489023314 -7.55444e+01 0.00000e+00 @DF-RHF iter 1: -75.95610401142487 -4.11689e-01 2.80149e-02 DIIS @DF-RHF iter 2: -76.00602781293790 -4.99238e-02 1.57918e-02 DIIS @DF-RHF iter 3: -76.02324606032190 -1.72182e-02 1.38145e-03 DIIS @DF-RHF iter 4: -76.02356189348447 -3.15833e-04 3.29268e-04 DIIS @DF-RHF iter 5: -76.02357981853190 -1.79250e-05 5.84505e-05 DIIS @DF-RHF iter 6: -76.02358064208896 -8.23557e-07 1.01536e-05 DIIS @DF-RHF iter 7: -76.02358067004656 -2.79576e-08 1.52169e-06 DIIS @DF-RHF iter 8: -76.02358067066878 -6.22222e-10 3.10920e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A1 -20.557268 2A1 -1.346469 1B1 -0.713893 3A1 -0.568270 1B2 -0.497597 Virtual: 4A1 0.215330 2B1 0.308451 3B1 1.016948 5A1 1.093066 6A1 1.134634 2B2 1.169016 4B1 1.295676 7A1 1.411759 1A2 1.803010 8A1 1.830156 3B2 1.932117 5B1 2.583474 9A1 2.589254 6B1 2.841796 4B2 2.998376 2A2 3.007118 10A1 3.407092 11A1 3.746478 7B1 3.946276 12A1 4.128916 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 3, 0, 1, 1 ] @DF-RHF Final Energy: -76.02358067066878 => Energetics <= Nuclear Repulsion Energy = 9.3294097823173843 One-Electron Energy = -123.3389871356345822 Two-Electron Energy = 37.9859966826484268 Total Energy = -76.0235806706687640 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.9450 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.1000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.8450 Total: 0.8450 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 2.1478 Total: 2.1478 ==> Molecular Orbitals <== 1 2 3 4 5 1 O1 s 0.9946654 0.2106247 0.0000000 0.0726012 0.0000000 2 O1 s 0.0212121 -0.4713671 0.0000000 -0.1619753 0.0000000 3 O1 px 0.0000000 0.0000000 0.5026591 0.0000000 0.0000000 4 O1 py 0.0000000 0.0000000 0.0000000 0.0000000 0.6380470 5 O1 pz 0.0015518 -0.0857707 0.0000000 0.5570123 0.0000000 6 O1 s 0.0042866 -0.4180799 0.0000000 -0.3365125 0.0000000 7 O1 px 0.0000000 0.0000000 0.2725621 0.0000000 0.0000000 8 O1 py 0.0000000 0.0000000 0.0000000 0.0000000 0.5005176 9 O1 pz -0.0001934 -0.0314975 0.0000000 0.3927241 0.0000000 10 O1 dxx -0.0037567 -0.0061164 0.0000000 -0.0009461 0.0000000 11 O1 dxy 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12 O1 dxz 0.0000000 0.0000000 0.0575792 0.0000000 0.0000000 13 O1 dyy -0.0039460 -0.0013331 0.0000000 -0.0098232 0.0000000 14 O1 dyz 0.0000000 0.0000000 0.0000000 0.0000000 0.0477585 15 O1 dzz -0.0038042 -0.0081206 0.0000000 0.0370017 0.0000000 16 H2 s -0.0000043 -0.1483454 -0.2435587 0.1429879 0.0000000 17 H2 s -0.0003402 -0.0128827 -0.1277495 0.0878221 0.0000000 18 H2 px -0.0003718 -0.0220255 -0.0116023 0.0149058 0.0000000 19 H2 py 0.0000000 0.0000000 0.0000000 0.0000000 0.0207852 20 H2 pz 0.0002524 0.0134039 0.0189020 0.0062990 0.0000000 21 H3 s -0.0000043 -0.1483454 0.2435587 0.1429879 0.0000000 22 H3 s -0.0003402 -0.0128827 0.1277495 0.0878221 0.0000000 23 H3 px 0.0003718 0.0220255 -0.0116023 -0.0149058 0.0000000 24 H3 py 0.0000000 0.0000000 0.0000000 0.0000000 0.0207852 25 H3 pz 0.0002524 0.0134039 -0.0189020 0.0062990 0.0000000 Ene -20.5572680 -1.3464690 -0.7138932 -0.5682698 -0.4975967 Sym A1 A1 B1 A1 B2 Occ 2 2 2 2 2 6 7 8 9 10 1 O1 s 0.1016748 0.0000000 0.0000000 0.0513253 -0.0006941 2 O1 s -0.0537653 0.0000000 0.0000000 -0.0169959 0.8738773 3 O1 px 0.0000000 0.3255525 0.1390299 0.0000000 0.0000000 4 O1 py 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5 O1 pz -0.2082412 0.0000000 0.0000000 -0.6097263 -0.5193478 6 O1 s -1.4582794 0.0000000 0.0000000 -0.0245299 -1.5308439 7 O1 px 0.0000000 0.8697911 0.4065994 0.0000000 0.0000000 8 O1 py 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9 O1 pz -0.5040773 0.0000000 0.0000000 0.4739964 0.7809182 10 O1 dxx 0.0545354 0.0000000 0.0000000 0.3450682 0.1964885 11 O1 dxy 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12 O1 dxz 0.0000000 0.0686243 -0.4804228 0.0000000 0.0000000 13 O1 dyy 0.0743176 0.0000000 0.0000000 -0.1061303 0.3616057 14 O1 dyz 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15 O1 dzz 0.0442495 0.0000000 0.0000000 0.1176429 0.3150684 16 H2 s 0.0526027 0.0505912 0.7676972 0.5528459 -0.4860075 17 H2 s 1.0605395 1.4436691 -0.5776642 -0.4881305 0.3981079 18 H2 px 0.0038400 0.0161703 -0.0554352 -0.2039511 0.0112574 19 H2 py 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20 H2 pz -0.0016127 -0.0091751 0.1073248 0.0731738 0.0286986 21 H3 s 0.0526027 -0.0505912 -0.7676972 0.5528459 -0.4860075 22 H3 s 1.0605395 -1.4436691 0.5776642 -0.4881305 0.3981079 23 H3 px -0.0038400 0.0161703 -0.0554352 0.2039511 -0.0112574 24 H3 py 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25 H3 pz -0.0016127 0.0091751 -0.1073248 0.0731738 0.0286986 Ene 0.2153304 0.3084508 1.0169479 1.0930663 1.1346342 Sym A1 B1 B1 A1 A1 Occ 0 0 0 0 0 11 12 13 14 15 1 O1 s 0.0000000 0.0000000 0.0821417 0.0000000 0.0283424 2 O1 s 0.0000000 0.0000000 1.4118589 0.0000000 0.2855559 3 O1 px 0.0000000 0.8690570 0.0000000 0.0000000 0.0000000 4 O1 py 0.9623482 0.0000000 0.0000000 0.0000000 0.0000000 5 O1 pz 0.0000000 0.0000000 0.4133140 0.0000000 0.0349737 6 O1 s 0.0000000 0.0000000 -3.6162431 0.0000000 -0.8291361 7 O1 px 0.0000000 -1.7986494 0.0000000 0.0000000 0.0000000 8 O1 py -1.0441345 0.0000000 0.0000000 0.0000000 0.0000000 9 O1 pz 0.0000000 0.0000000 -1.0614050 0.0000000 -0.4738035 10 O1 dxx 0.0000000 0.0000000 0.5958220 0.0000000 -0.2352076 11 O1 dxy 0.0000000 0.0000000 0.0000000 1.1586666 0.0000000 12 O1 dxz 0.0000000 -0.2859235 0.0000000 0.0000000 0.0000000 13 O1 dyy 0.0000000 0.0000000 0.3130455 0.0000000 -0.2770956 14 O1 dyz -0.0238926 0.0000000 0.0000000 0.0000000 0.0000000 15 O1 dzz 0.0000000 0.0000000 0.3513684 0.0000000 0.7878708 16 H2 s 0.0000000 -0.1326588 0.3275242 0.0000000 0.2289211 17 H2 s 0.0000000 -0.9981662 0.8050294 0.0000000 0.1370845 18 H2 px 0.0000000 -0.1821776 -0.0015445 0.0000000 0.1716236 19 H2 py 0.0148021 0.0000000 0.0000000 -0.3513958 0.0000000 20 H2 pz 0.0000000 0.1304416 -0.1117545 0.0000000 0.2596611 21 H3 s 0.0000000 0.1326588 0.3275242 0.0000000 0.2289211 22 H3 s 0.0000000 0.9981662 0.8050294 0.0000000 0.1370845 23 H3 px 0.0000000 -0.1821776 0.0015445 0.0000000 -0.1716236 24 H3 py 0.0148021 0.0000000 0.0000000 0.3513958 0.0000000 25 H3 pz 0.0000000 -0.1304416 -0.1117545 0.0000000 0.2596611 Ene 1.1690155 1.2956764 1.4117587 1.8030097 1.8301561 Sym B2 B1 A1 A2 A1 Occ 0 0 0 0 0 16 17 18 19 20 1 O1 s 0.0000000 0.0000000 0.0574756 0.0000000 0.0000000 2 O1 s 0.0000000 0.0000000 0.5696156 0.0000000 0.0000000 3 O1 px 0.0000000 0.0506471 0.0000000 0.3539527 0.0000000 4 O1 py 0.0363385 0.0000000 0.0000000 0.0000000 0.0441878 5 O1 pz 0.0000000 0.0000000 0.2000138 0.0000000 0.0000000 6 O1 s 0.0000000 0.0000000 -1.4754951 0.0000000 0.0000000 7 O1 px 0.0000000 -0.5479316 0.0000000 -0.5108916 0.0000000 8 O1 py 0.1877236 0.0000000 0.0000000 0.0000000 0.4136815 9 O1 pz 0.0000000 0.0000000 -0.6694968 0.0000000 0.0000000 10 O1 dxx 0.0000000 0.0000000 -0.5091859 0.0000000 0.0000000 11 O1 dxy 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12 O1 dxz 0.0000000 0.1107961 0.0000000 -1.4656812 0.0000000 13 O1 dyy 0.0000000 0.0000000 1.0900502 0.0000000 0.0000000 14 O1 dyz -1.3584737 0.0000000 0.0000000 0.0000000 1.2866966 15 O1 dzz 0.0000000 0.0000000 -0.0205408 0.0000000 0.0000000 16 H2 s 0.0000000 -0.1762833 0.6563498 -0.5539649 0.0000000 17 H2 s 0.0000000 -0.0991834 0.1147386 0.1650398 0.0000000 18 H2 px 0.0000000 0.4970066 -0.1475404 0.2774620 0.0000000 19 H2 py -0.2983475 0.0000000 0.0000000 0.0000000 -0.7726261 20 H2 pz 0.0000000 0.5728268 0.1817312 -0.2889692 0.0000000 21 H3 s 0.0000000 0.1762833 0.6563498 0.5539649 0.0000000 22 H3 s 0.0000000 0.0991834 0.1147386 -0.1650398 0.0000000 23 H3 px 0.0000000 0.4970066 0.1475404 0.2774620 0.0000000 24 H3 py -0.2983475 0.0000000 0.0000000 0.0000000 -0.7726261 25 H3 pz 0.0000000 -0.5728268 0.1817312 0.2889692 0.0000000 Ene 1.9321166 2.5834740 2.5892535 2.8417960 2.9983764 Sym B2 B1 A1 B1 B2 Occ 0 0 0 0 0 21 22 23 24 25 1 O1 s 0.0000000 0.0137062 0.2480468 0.0000000 0.4023018 2 O1 s 0.0000000 -0.1477974 -0.3459352 0.0000000 -0.1077914 3 O1 px 0.0000000 0.0000000 0.0000000 0.8161459 0.0000000 4 O1 py 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5 O1 pz 0.0000000 0.0301644 -0.4941530 0.0000000 0.5146163 6 O1 s 0.0000000 0.2257624 -2.7699140 0.0000000 -2.5794069 7 O1 px 0.0000000 0.0000000 0.0000000 1.3256923 0.0000000 8 O1 py 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9 O1 pz 0.0000000 0.4959190 -0.7594822 0.0000000 0.1092879 10 O1 dxx 0.0000000 -0.7466097 -0.0299739 0.0000000 2.0231137 11 O1 dxy 1.5787102 0.0000000 0.0000000 0.0000000 0.0000000 12 O1 dxz 0.0000000 0.0000000 0.0000000 2.5604327 0.0000000 13 O1 dyy 0.0000000 -0.0505430 1.1711884 0.0000000 1.1198331 14 O1 dyz 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15 O1 dzz 0.0000000 0.9831289 0.4207700 0.0000000 1.5342284 16 H2 s 0.0000000 -0.1213333 0.8072692 1.2661250 -0.7433730 17 H2 s 0.0000000 -0.0816448 0.5450838 0.5152223 0.2955029 18 H2 px 0.0000000 -0.5168074 0.7341203 0.8371232 -0.5023654 19 H2 py 0.7233090 0.0000000 0.0000000 0.0000000 0.0000000 20 H2 pz 0.0000000 -0.6549671 -0.5004267 -0.6674309 0.4645503 21 H3 s 0.0000000 -0.1213333 0.8072692 -1.2661250 -0.7433730 22 H3 s 0.0000000 -0.0816448 0.5450838 -0.5152223 0.2955029 23 H3 px 0.0000000 0.5168074 -0.7341203 0.8371232 0.5023654 24 H3 py -0.7233090 0.0000000 0.0000000 0.0000000 0.0000000 25 H3 pz 0.0000000 -0.6549671 -0.5004267 0.6674309 0.4645503 Ene 3.0071183 3.4070915 3.7464782 3.9462758 4.1289159 Sym A2 A1 A1 B1 A1 Occ 0 0 0 0 0 *** tstop() called on talon-c6-u34 at Thu Sep 23 14:34:46 2021 Module time: user time = 3.08 seconds = 0.05 minutes system time = 0.25 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3.08 seconds = 0.05 minutes system time = 0.25 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Molecular Orbitals with AO's Listed 1 2 3 4 5 6 Traceback (most recent call last): File "/datapool/usr/local/src/psi4/psi4-python37/bin/psi4", line 287, in exec(content) File "", line 73, in IndexError: list index out of range Printing out the relevant lines from the Psithon --> Python processed input file: 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])) Psi4 stopped on: Thursday, 23 September 2021 02:34PM Psi4 wall time for execution: 0:00:01.21 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4. Traceback (most recent call last): File "/datapool/usr/local/src/psi4/psi4-python37/bin/psi4", line 287, in exec(content) File "", line 73, in IndexError: list index out of range Printing out the relevant lines from the Psithon --> Python processed input file: 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]))