----------------------------------------------------------------------- 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, 25 March 2021 05:29PM Process ID: 188811 Host: warshel PSIDATADIR: /usr/local/Psi4-1.3.2/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 4GB molecule dimer { 0 1 -- 0 2 Ru -0.178813 0.112252 -0.013479 H 2.544651 1.636684 0.960751 P 1.53931 0.78226 1.491627 P -0.260386 -2.191957 0.578222 C -1.579094 0.613508 1.11227 O -2.431595 0.90582 1.839367 H 2.402706 -0.204046 2.053301 H 1.280163 1.508338 2.69666 H 0.844563 -2.779411 1.262148 H -0.332505 -3.117508 -0.49915 H -1.297717 -2.752007 1.388603 Cl 1.863949 -0.743015 -1.252016 -- 0 2 C -1.278703000 -0.115907000 -1.979197000 C -0.037704000 1.935188000 -1.348548000 H -0.091233000 2.942366000 -0.938664000 H -0.481726000 -0.541742000 -2.584185000 H -2.180149000 1.715427000 -1.289744000 H -2.244223000 -0.616084000 -2.032818000 H 0.866649000 1.686933000 -1.899035000 C -1.248106000 1.252565000 -1.618392000 } basis { assign Ru dhk3_dzp assign H jun-cc-pVDZ assign P jun-cc-pVDZ assign C jun-cc-pVDZ assign Cl aug-cc-pVDZ assign O jun-cc-pVDZ } set relativistic x2c set freeze_core True set DAMPING_PERCENTAGE 15.0 set DIIS_MAX_VECS 15 set soscf true set soscf_max_iter 10 energy('fisapt0') -------------------------------------------------------------------------- Memory set to 3.725 GiB by Python driver. *** tstart() called on warshel *** at Thu Mar 25 17:29:27 2021 => Loading Basis Set <= Name: ANONYMOUS19AC9EE4 Role: ORBITAL Keyword: BASIS atoms 1 entry RU line 19 file /home/luqing/test/psi4/FISAPT/dhk3_dzp.gbs atoms 2, 7-11, 15-19 entry H line 36 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs atoms 3-4 entry P line 600 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs atoms 5, 13-14, 20 entry C line 164 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs atoms 6 entry O line 232 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs atoms 12 entry CL line 764 file /usr/local/Psi4-1.3.2/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- RU -0.176171266591 0.112322830817 -0.018885892059 101.904344100000 H 2.547292733409 1.636754830817 0.955344107941 1.007825032230 P 1.541951733409 0.782330830817 1.486220107941 30.973761998420 P -0.257744266591 -2.191886169183 0.572815107941 30.973761998420 C -1.576452266591 0.613578830817 1.106863107941 12.000000000000 O -2.428953266591 0.905890830817 1.833960107941 15.994914619570 H 2.405347733409 -0.203975169183 2.047894107941 1.007825032230 H 1.282804733409 1.508408830817 2.691253107941 1.007825032230 H 0.847204733409 -2.779340169183 1.256741107941 1.007825032230 H -0.329863266591 -3.117437169183 -0.504556892059 1.007825032230 H -1.295075266591 -2.751936169183 1.383196107941 1.007825032230 CL 1.866590733409 -0.742944169183 -1.257422892059 34.968852682000 C -1.276061266591 -0.115836169183 -1.984603892059 12.000000000000 C -0.035062266591 1.935258830817 -1.353954892059 12.000000000000 H -0.088591266591 2.942436830817 -0.944070892059 1.007825032230 H -0.479084266591 -0.541671169183 -2.589591892059 1.007825032230 H -2.177507266591 1.715497830817 -1.295150892059 1.007825032230 H -2.241581266591 -0.616013169183 -2.038224892059 1.007825032230 H 0.869290733409 1.687003830817 -1.904441892059 1.007825032230 C -1.245464266591 1.252635830817 -1.623798892059 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.02752 B = 0.02358 C = 0.02225 [cm^-1] Rotational constants: A = 825.01181 B = 707.00800 C = 666.90736 [MHz] Nuclear repulsion = 1431.842537318165569 Charge = 0 Multiplicity = 1 Electrons = 134 Nalpha = 67 Nbeta = 67 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUS19AC9EE4 Blend: AUG-CC-PVDZ + DHK3_DZP + JUN-CC-PVDZ Number of shells: 121 Number of basis function: 265 Number of Cartesian functions: 281 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS19AC9EE4 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry RU line 4054 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7-11, 15-19 entry H line 70 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3-4 entry P line 586 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5, 13-14, 20 entry C line 146 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 6 entry O line 258 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12 entry CL line 772 file /usr/local/Psi4-1.3.2/share/psi4/basis/aug-cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: (ANONYMOUS19AC9EE4 AUX) Role: DECON Keyword: BASIS_RELATIVISTIC atoms 1 entry RU line 19 file /home/luqing/test/psi4/FISAPT/dhk3_dzp.gbs func decontract atoms 2, 7-11, 15-19 entry H line 36 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs func decontract atoms 3-4 entry P line 600 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs func decontract atoms 5, 13-14, 20 entry C line 164 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs func decontract atoms 6 entry O line 232 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz.gbs func decontract atoms 12 entry CL line 764 file /usr/local/Psi4-1.3.2/share/psi4/basis/aug-cc-pvdz.gbs func decontract ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 265 265 0 0 0 0 ------------------------------------------------------- Total 265 265 67 67 67 0 ------------------------------------------------------- ==> Integral Setup <== OEINTS: Using relativistic (X2C) overlap, kinetic, and potential integrals. ------------------------------------------------------------ Spin-Free X2C Integrals at the One-Electron Level (SFX2C-1e) by Prakash Verma and Francesco A. Evangelista ------------------------------------------------------------ ==> X2C Options <== Computational Basis: ANONYMOUS19AC9EE4 X2C Basis: (ANONYMOUS19AC9EE4 AUX) The X2C Hamiltonian will be computed in the X2C Basis Comparing only 265 out of 519 elements of H_Dirac The 1-norm of |H_X2C - H_Dirac| is: 160773.420769312826 WARNING: The X2C and Dirac Hamiltonians have substatially different eigenvalues! This is probably caused by the recontraction of the basis set. DFHelper Memory: AOs need 0.684 GiB; user supplied 2.794 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]: 2861 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.5233 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS19AC9EE4 AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 401 Number of basis function: 1273 Number of Cartesian functions: 1544 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 6.4634560994E-05. 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: -321657.23765567981172 -3.21657e+05 0.00000e+00 @DF-RHF iter 1: -321736.48272445402108 -7.92451e+01 7.48212e-03 DIIS @DF-RHF iter 2: -321727.21218831115402 9.27054e+00 1.36912e-02 DIIS/DAMP=15% @DF-RHF iter 3: -321716.06752865330782 1.11447e+01 3.66366e-03 DIIS/DAMP=15% @DF-RHF iter 4: -321737.95607464550994 -2.18885e+01 1.06087e-03 SOSCF, nmicro=8/DAMP=15% @DF-RHF iter 5: -321738.25242211826844 -2.96347e-01 1.20840e-04 SOSCF, nmicro=9/DAMP=15% @DF-RHF iter 6: -321738.06514826777857 1.87274e-01 1.84817e-05 SOSCF, nmicro=10/DAMP=15% @DF-RHF iter 7: -321738.03443989000516 3.07084e-02 2.77721e-06 SOSCF, nmicro=8/DAMP=15% @DF-RHF iter 8: -321738.02984867407940 4.59122e-03 4.16579e-07 SOSCF, nmicro=2/DAMP=15% @DF-RHF iter 9: -321738.02915996615775 6.88708e-04 6.24870e-08 SOSCF, nmicro=2/DAMP=15% @DF-RHF iter 10: -321738.02905666315928 1.03303e-04 9.37315e-09 SOSCF, nmicro=2/DAMP=15% @DF-RHF iter 11: -321738.02904116472928 1.54984e-05 1.40606e-09 SOSCF, nmicro=2/DAMP=15% @DF-RHF iter 12: -321738.02903884276748 2.32196e-06 2.11261e-10 SOSCF, nmicro=2/DAMP=15% @DF-RHF iter 13: -321738.02903849200811 3.50759e-07 3.38073e-11 SOSCF, nmicro=2/DAMP=15% @DF-RHF iter 14: -321738.02903844258981 4.94183e-08 1.13155e-11 SOSCF, nmicro=3/DAMP=15% @DF-RHF iter 15: -321738.02903843257809 1.00117e-08 1.00590e-11 SOSCF, nmicro=2/DAMP=15% @DF-RHF iter 16: -321738.02903843135573 1.22236e-09 9.25702e-12 SOSCF, nmicro=conv/DAMP=15% Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -37407.535733 2A -37125.260522 3A -37054.287069 4A -37023.033400 5A -10621.416536 6A -105.143104 7A -80.249652 8A -80.249367 9A -23.267584 10A -20.669364 11A -19.076213 12A -19.074285 13A -19.069965 14A -11.395406 15A -11.286465 16A -11.238303 17A -11.238230 18A -10.536493 19A -10.360602 20A -10.359941 21A -10.359234 22A -10.337097 23A -10.336665 24A -7.949977 25A -7.948618 26A -7.948613 27A -7.582121 28A -7.581875 29A -5.446185 30A -5.445961 31A -5.445933 32A -5.445707 33A -5.444769 34A -5.444520 35A -3.637591 36A -2.359399 37A -2.355007 38A -2.347955 39A -1.495141 40A -1.090894 41A -0.992636 42A -0.922123 43A -0.895555 44A -0.888664 45A -0.805922 46A -0.768280 47A -0.667355 48A -0.660139 49A -0.633216 50A -0.628132 51A -0.596475 52A -0.570003 53A -0.558733 54A -0.557439 55A -0.547302 56A -0.540846 57A -0.535249 58A -0.508007 59A -0.473212 60A -0.445726 61A -0.420734 62A -0.406122 63A -0.396998 64A -0.368766 65A -0.360973 66A -0.351798 67A -0.332249 Virtual: 68A 0.040441 69A 0.056227 70A 0.064320 71A 0.073164 72A 0.076175 73A 0.083185 74A 0.100948 75A 0.104726 76A 0.106775 77A 0.116053 78A 0.116498 79A 0.123472 80A 0.129131 81A 0.129590 82A 0.143764 83A 0.146738 84A 0.146905 85A 0.154794 86A 0.158814 87A 0.160852 88A 0.169219 89A 0.171492 90A 0.180081 91A 0.185159 92A 0.189635 93A 0.192122 94A 0.200609 95A 0.206104 96A 0.215367 97A 0.226153 98A 0.229032 99A 0.237214 100A 0.239974 101A 0.256676 102A 0.269506 103A 0.280821 104A 0.293361 105A 0.309682 106A 0.330130 107A 0.336466 108A 0.339763 109A 0.345537 110A 0.361973 111A 0.368140 112A 0.386716 113A 0.389724 114A 0.396232 115A 0.406025 116A 0.426690 117A 0.433043 118A 0.445996 119A 0.462498 120A 0.490938 121A 0.507773 122A 0.530777 123A 0.540556 124A 0.544010 125A 0.558440 126A 0.572620 127A 0.575773 128A 0.591024 129A 0.595904 130A 0.597962 131A 0.601664 132A 0.620718 133A 0.646239 134A 0.665750 135A 0.672792 136A 0.680428 137A 0.719065 138A 0.721849 139A 0.728113 140A 0.750989 141A 0.778826 142A 0.790441 143A 0.797430 144A 0.807875 145A 0.810719 146A 0.834594 147A 0.842993 148A 0.848762 149A 0.883749 150A 0.894645 151A 0.896904 152A 0.921597 153A 0.923902 154A 0.945979 155A 0.958910 156A 0.971397 157A 0.972257 158A 0.993007 159A 0.995503 160A 1.004452 161A 1.018876 162A 1.030768 163A 1.037191 164A 1.064301 165A 1.070974 166A 1.097685 167A 1.117639 168A 1.146918 169A 1.164581 170A 1.175526 171A 1.212623 172A 1.213458 173A 1.217209 174A 1.228079 175A 1.251724 176A 1.261340 177A 1.277634 178A 1.304321 179A 1.317806 180A 1.346947 181A 1.388851 182A 1.413276 183A 1.418940 184A 1.427428 185A 1.452176 186A 1.468992 187A 1.473940 188A 1.485662 189A 1.486814 190A 1.509675 191A 1.526018 192A 1.531832 193A 1.538177 194A 1.546384 195A 1.569297 196A 1.589627 197A 1.596421 198A 1.616958 199A 1.644380 200A 1.660554 201A 1.660835 202A 1.676474 203A 1.687462 204A 1.709392 205A 1.714803 206A 1.744183 207A 1.775871 208A 1.777846 209A 1.798114 210A 1.803719 211A 1.821086 212A 1.832304 213A 1.855904 214A 1.875544 215A 1.883812 216A 1.898416 217A 1.905408 218A 1.929026 219A 1.943375 220A 1.947355 221A 1.959187 222A 1.980918 223A 2.004686 224A 2.007250 225A 2.024694 226A 2.058275 227A 2.090867 228A 2.111603 229A 2.120613 230A 2.135042 231A 2.153949 232A 2.188935 233A 2.223391 234A 2.225711 235A 2.261149 236A 2.280162 237A 2.300208 238A 2.317111 239A 2.317224 240A 2.361254 241A 2.372179 242A 2.376879 243A 2.377745 244A 2.406415 245A 2.422058 246A 2.444076 247A 2.464168 248A 2.512324 249A 2.549487 250A 2.560936 251A 2.578142 252A 2.658622 253A 2.757797 254A 2.817384 255A 2.900809 256A 2.911293 257A 2.952674 258A 2.958836 259A 3.102916 260A 3.127594 261A 3.379051 262A 3.492580 263A 3.538764 264A 3.554198 265A 4.084344 Final Occupation by Irrep: A DOCC [ 67 ] @DF-RHF Final Energy: -321738.02903843135573 => Energetics <= Nuclear Repulsion Energy = 1431.8425373181655686 One-Electron Energy = -326726.5748493903665803 Two-Electron Energy = 3556.7032736408573328 Total Energy = -321738.0290384313557297 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: 0.6689 Y: 0.0180 Z: -1.3692 Electronic Dipole Moment: [e a0] X: -1.3336 Y: -0.0533 Z: 2.8037 Dipole Moment: [e a0] X: -0.6646 Y: -0.0353 Z: 1.4346 Total: 1.5814 Dipole Moment: [D] X: -1.6893 Y: -0.0897 Z: 3.6463 Total: 4.0196 *** tstop() called on warshel at Thu Mar 25 17:29:57 2021 Module time: user time = 102.07 seconds = 1.70 minutes system time = 7.83 seconds = 0.13 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 102.07 seconds = 1.70 minutes system time = 7.83 seconds = 0.13 minutes total time = 30 seconds = 0.50 minutes Constructing Basis Sets for FISAPT... => Loading Basis Set <= Name: (ANONYMOUS19AC9EE4 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry RU line 4054 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7-11, 15-19 entry H line 70 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3-4 entry P line 586 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5, 13-14, 20 entry C line 146 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 6 entry O line 258 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12 entry CL line 772 file /usr/local/Psi4-1.3.2/share/psi4/basis/aug-cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: (ANONYMOUS19AC9EE4 AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1 entry RU line 4070 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-qzvpp-ri.gbs atoms 2, 7-11, 15-19 entry H line 30 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 3-4 entry P line 432 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 5, 13-14, 20 entry C line 100 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 6 entry O line 188 file /usr/local/Psi4-1.3.2/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 12 entry CL line 574 file /usr/local/Psi4-1.3.2/share/psi4/basis/aug-cc-pvdz-ri.gbs => Loading Basis Set <= Name: CC-PVTZ-MINAO Role: ORBITAL Keyword: BASIS atoms 1 entry RU line 3153 file /usr/local/Psi4-1.3.2/share/psi4/basis/cc-pvtz-minao.gbs atoms 2, 7-11, 15-19 entry H line 20 file /usr/local/Psi4-1.3.2/share/psi4/basis/cc-pvtz-minao.gbs atoms 3-4 entry P line 534 file /usr/local/Psi4-1.3.2/share/psi4/basis/cc-pvtz-minao.gbs atoms 5, 13-14, 20 entry C line 119 file /usr/local/Psi4-1.3.2/share/psi4/basis/cc-pvtz-minao.gbs atoms 6 entry O line 179 file /usr/local/Psi4-1.3.2/share/psi4/basis/cc-pvtz-minao.gbs atoms 12 entry CL line 674 file /usr/local/Psi4-1.3.2/share/psi4/basis/cc-pvtz-minao.gbs -------------------------------------------- FISAPT0 Rob Parrish -------------------------------------------- Do F-SAPT = Yes Do Plot = No Memory = 0.419 [GD] ==> Localization (IBO) <== ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 200 @IBO Iter: Metric Gradient @IBO 1: 2.4928607042077080E+00 2.085950E+00 @IBO 2: 2.5786067330013904E+00 1.141730E+00 @IBO 3: 2.5944345878107637E+00 2.976872E-01 @IBO 4: 2.5959956803565403E+00 3.042751E-02 @IBO 5: 2.5960107576265847E+00 1.266260E-03 @IBO 6: 2.5960107991937855E+00 1.969330E-04 @IBO 7: 2.5960108002747084E+00 3.118800E-05 @IBO 8: 2.5960108003025417E+00 4.947495E-06 @IBO 9: 2.5960108003032523E+00 7.853994E-07 @IBO 10: 2.5960108003032714E+00 1.246738E-07 @IBO 11: 2.5960108003032709E+00 1.978610E-08 @IBO 12: 2.5960108003032709E+00 3.139145E-09 @IBO 13: 2.5960108003032709E+00 4.978920E-10 @IBO 14: 2.5960108003032714E+00 7.895081E-11 @IBO 15: 2.5960108003032714E+00 1.251701E-11 @IBO 16: 2.5960108003032714E+00 1.984196E-12 @IBO 17: 2.5960108003032705E+00 3.145299E-13 IBO Localizer 2 converged. ==> Partitioning <== => Atomic Partitioning <= Monomer A: 12 atoms Monomer B: 8 atoms Monomer C: 0 atoms => Link Bond Identification <= Link Bond Selection = AUTOMATIC Charge Completeness = 0.800 Total Link Bonds = 2 -------------------------- N Orb Type Aind1 Aind2 -------------------------- 1 58 AB 1 14 2 64 AB 1 13 -------------------------- => Link Bond Assignment <= Link Bond Assignment = C Traceback (most recent call last): File "/usr/local/Psi4-1.3.2/bin/psi4", line 287, in exec(content) File "", line 65, in File "/usr/local/Psi4-1.3.2/lib//python3.6/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/usr/local/Psi4-1.3.2/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 3637, in run_fisapt fisapt_wfn.compute_energy() File "/usr/local/Psi4-1.3.2/lib//python3.6/site-packages/psi4/driver/procrouting/sapt/fisapt_proc.py", line 47, in fisapt_compute_energy self.partition() RuntimeError: Fatal Error: FISAPT: Charge on A is incompatible with singlet Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/fisapt/fisapt.cc on line: 384 The most recent 5 function calls were: Printing out the relevant lines from the Psithon --> Python processed input file: core.set_global_option("FREEZE_CORE", "True") core.set_global_option("DAMPING_PERCENTAGE", 15.0) core.set_global_option("DIIS_MAX_VECS", 15) core.set_global_option("SOSCF", "true") core.set_global_option("SOSCF_MAX_ITER", 10) --> energy('fisapt0') Psi4 stopped on: Thursday, 25 March 2021 05:29PM Psi4 wall time for execution: 0:00:30.75 *** Psi4 encountered an error. 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