----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 20 April 2023 03:03PM Process ID: 21331 Host: emf4 PSIDATADIR: /data/home/btx629/.conda/envs/p4latest/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- #! psi4 CIS calculation for benzene memory 60 gb molecule benzene { C 1.028500 -0.451686 -0.839104 C 0.439900 -1.328286 0.081900 C 0.584200 0.874100 -0.922504 H 1.835600 -0.791586 -1.488404 C -0.584240 -0.874086 0.922500 H 0.777200 -2.363386 0.145400 C -0.439940 1.328300 -0.081904 H 1.033600 1.547900 -1.650204 H -1.033540 -1.547886 1.650200 C -1.028540 0.451700 0.839100 H -0.777140 2.363400 -0.145404 H -1.835540 0.791500 1.488400 symmetry c1 units angstrom } set { basis aug-cc-pvdz detci_freeze_core True num_roots 2 follow_root 1 TPDM True EX_LEVEL 1 } energy('detci') -------------------------------------------------------------------------- Memory set to 55.879 GiB by Python driver. Scratch directory: /data/home/btx629/scratch/psi4_scratch/ *** tstart() called on emf4 *** at Thu Apr 20 15:03:36 2023 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 7, 10 entry C line 182 file /data/home/btx629/.conda/envs/p4latest/share/psi4/basis/aug-cc-pvdz.gbs atoms 4, 6, 8-9, 11-12 entry H line 40 file /data/home/btx629/.conda/envs/p4latest/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 8 Threads, 57220 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.028516126082 -0.451691708694 -0.839102000000 12.000000000000 C 0.439916126082 -1.328291708694 0.081902000000 12.000000000000 C 0.584216126082 0.874094291306 -0.922502000000 12.000000000000 H 1.835616126082 -0.791591708694 -1.488402000000 1.007825032230 C -0.584223873918 -0.874091708694 0.922502000000 12.000000000000 H 0.777216126082 -2.363391708694 0.145402000000 1.007825032230 C -0.439923873918 1.328294291306 -0.081902000000 12.000000000000 H 1.033616126082 1.547894291306 -1.650202000000 1.007825032230 H -1.033523873918 -1.547891708694 1.650202000000 1.007825032230 C -1.028523873918 0.451694291306 0.839102000000 12.000000000000 H -0.777123873918 2.363394291306 -0.145402000000 1.007825032230 H -1.835523873918 0.791494291306 1.488402000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.18882 B = 0.18831 C = 0.09428 [cm^-1] Rotational constants: A = 5660.76694 B = 5645.43621 C = 2826.57813 [MHz] Nuclear repulsion = 202.589719396683478 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 84 Number of basis functions: 192 Number of Cartesian functions: 204 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 12 Number of AO shells: 84 Number of primitives: 192 Number of atomic orbitals: 204 Number of basis functions: 192 Integral cutoff 1.00e-12 Number of threads: 8 Performing in-core PK Using 343305312 doubles for integral storage. We computed 7442975 shell quartets total. Whereas there are 6374235 unique shell quartets. 16.77 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 42915 Schwarz Cutoff: 1E-12 OpenMP threads: 8 Minimum eigenvalue in the overlap matrix is 2.5077838508E-06. Reciprocal condition number of the overlap matrix is 1.8146171155E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 192 192 ------------------------- Total 192 192 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -230.05612173801975 -2.30056e+02 0.00000e+00 @RHF iter 1: -230.55472081448437 -4.98599e-01 2.65924e-03 ADIIS/DIIS @RHF iter 2: -230.69214855807223 -1.37428e-01 1.30325e-03 ADIIS/DIIS @RHF iter 3: -230.72567817497173 -3.35296e-02 2.11844e-04 ADIIS/DIIS @RHF iter 4: -230.72713652212462 -1.45835e-03 2.22182e-05 DIIS @RHF iter 5: -230.72715693252727 -2.04104e-05 4.24371e-06 DIIS @RHF iter 6: -230.72715770962020 -7.77093e-07 5.20657e-07 DIIS @RHF iter 7: -230.72715772025956 -1.06394e-08 1.91273e-07 DIIS @RHF iter 8: -230.72715772111184 -8.52282e-10 3.77150e-08 DIIS @RHF iter 9: -230.72715772118846 -7.66249e-11 7.96858e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.245696 2A -11.245294 3A -11.244994 4A -11.244109 5A -11.243762 6A -11.243343 7A -1.149032 8A -1.014835 9A -1.014560 10A -0.824151 11A -0.823133 12A -0.706536 13A -0.643715 14A -0.617550 15A -0.586890 16A -0.586336 17A -0.499284 18A -0.494555 19A -0.493567 20A -0.335573 21A -0.335443 Virtual: 22A 0.035957 23A 0.042504 24A 0.042561 25A 0.057378 26A 0.057454 27A 0.076075 28A 0.106103 29A 0.106473 30A 0.123115 31A 0.143108 32A 0.143276 33A 0.145849 34A 0.148182 35A 0.148255 36A 0.149260 37A 0.153303 38A 0.153348 39A 0.167832 40A 0.167914 41A 0.168483 42A 0.184768 43A 0.190712 44A 0.190893 45A 0.192221 46A 0.198359 47A 0.198564 48A 0.266191 49A 0.301370 50A 0.301694 51A 0.312979 52A 0.313195 53A 0.325148 54A 0.337313 55A 0.344737 56A 0.354645 57A 0.355550 58A 0.366457 59A 0.377309 60A 0.378525 61A 0.387069 62A 0.409782 63A 0.427050 64A 0.427402 65A 0.429288 66A 0.430134 67A 0.441326 68A 0.441755 69A 0.503812 70A 0.504278 71A 0.505184 72A 0.563273 73A 0.570502 74A 0.572109 75A 0.572620 76A 0.587000 77A 0.587591 78A 0.593043 79A 0.597101 80A 0.609027 81A 0.616545 82A 0.661846 83A 0.662240 84A 0.686302 85A 0.686744 86A 0.687278 87A 0.691940 88A 0.692226 89A 0.692231 90A 0.692748 91A 0.757017 92A 0.757317 93A 0.763140 94A 0.773453 95A 0.776631 96A 0.777020 97A 0.839888 98A 0.851100 99A 0.851981 100A 0.852320 101A 0.887669 102A 0.887849 103A 0.921170 104A 0.921492 105A 0.924421 106A 0.925840 107A 0.958249 108A 0.968438 109A 0.969812 110A 0.977951 111A 0.978226 112A 0.999506 113A 1.009556 114A 1.059781 115A 1.077195 116A 1.095094 117A 1.096197 118A 1.178005 119A 1.179130 120A 1.192197 121A 1.343021 122A 1.344767 123A 1.420538 124A 1.481518 125A 1.501667 126A 1.529610 127A 1.532096 128A 1.535908 129A 1.537850 130A 1.551685 131A 1.584223 132A 1.609926 133A 1.626883 134A 1.627539 135A 1.639654 136A 1.640854 137A 1.644107 138A 1.704687 139A 1.706160 140A 1.712245 141A 1.712661 142A 1.784295 143A 1.786256 144A 1.786774 145A 1.832103 146A 1.891118 147A 1.891634 148A 1.901001 149A 1.932391 150A 1.948214 151A 1.949455 152A 1.966995 153A 1.968100 154A 1.982502 155A 1.989055 156A 2.087325 157A 2.091591 158A 2.096807 159A 2.116491 160A 2.117813 161A 2.197129 162A 2.198702 163A 2.210942 164A 2.213773 165A 2.256925 166A 2.259101 167A 2.282573 168A 2.356578 169A 2.363973 170A 2.364906 171A 2.384529 172A 2.439069 173A 2.441397 174A 2.611257 175A 2.664128 176A 2.773348 177A 2.773701 178A 2.774359 179A 2.780871 180A 2.783731 181A 2.953547 182A 2.957058 183A 2.959082 184A 3.120610 185A 3.120691 186A 3.121599 187A 3.131806 188A 3.365995 189A 3.535685 190A 3.541191 191A 3.854726 192A 4.780544 Final Occupation by Irrep: A DOCC [ 21 ] NA [ 21 ] NB [ 21 ] @RHF Final Energy: -230.72715772118846 => Energetics <= Nuclear Repulsion Energy = 202.5897193966834777 One-Electron Energy = -711.4490428117462670 Two-Electron Energy = 278.1321656938743558 Total Energy = -230.7271577211884619 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0002382 0.0002595 0.0000212 Dipole Y : 0.0000940 -0.0000865 0.0000075 Dipole Z : 0.0000488 -0.0000000 0.0000488 Magnitude : 0.0000537 ------------------------------------------------------------------------------------ *** tstop() called on emf4 at Thu Apr 20 15:03:53 2023 Module time: user time = 74.89 seconds = 1.25 minutes system time = 2.17 seconds = 0.04 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 74.89 seconds = 1.25 minutes system time = 2.17 seconds = 0.04 minutes total time = 17 seconds = 0.28 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 8 Number of atoms: 12 Number of AO shells: 84 Number of SO shells: 84 Number of primitives: 192 Number of atomic orbitals: 204 Number of basis functions: 192 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 192 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 170221010 non-zero two-electron integrals. Stored in file 33. --------------------------------------------------------- Configuration Interaction (a 'D E T C I' module) C. David Sherrill, Daniel G. A. Smith, and Matt L. Leininger --------------------------------------------------------- ==> Parameters <== EX LEVEL = 1 H0 BLOCKSIZE = 1000 VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 H0COUPLINGSIZE = 0 H0 COUPLING = NO MAXITER = 24 NUM PRINT = 20 NUM ROOTS = 2 ICORE = 1 PRINT LVL = 1 FCI = NO R CONV = 1.00e-04 MIXED = YES E CONV = 1.00e-06 MIXED4 = YES R4S = NO REPL OTF = NO DIAG METHOD = SEM FOLLOW ROOT = 1 PRECONDITIONER = DAVIDSON UPDATE = DAVIDSON S = 0.0000 Ms0 = YES GUESS VECTOR = H0BLOCK OPENTYPE = NONE COLLAPSE SIZE = 1 HD AVG = EVANGELISTI MAX NUM VECS = 50 REF SYM = AUTO IOPEN = NO EX ALLOW = 1 STATE AVERAGE = 1(1.00) ==> CI Orbital and Space information <== RAS1 LVL = 20 A RAS3 MAX = 1 RAS1 MIN = 41 B RAS3 MAX = 1 A RAS1 LVL = 20 RAS4 LVL = 192 A RAS1 MIN = 20 A RAS4 MAX = 0 A RAS1 MAX = 21 B RAS4 MAX = 0 B RAS1 LVL = 20 RAS4 MAX = 0 B RAS1 MIN = 20 A RAS34 MAX = 1 B RAS1 MAX = 21 B RAS34 MAX = 1 RAS3 LVL = 21 RAS34 MAX = 1 RAS3 MAX = 1 ------------------------------------ Space Total A ------------------------------------ Nso 192 192 Nmo 192 192 Ndocc 21 21 Nsocc 0 0 ------------------------------------ CI Spaces ------------------------------------ Dropped DOCC 0 0 RAS1 21 21 RAS2 0 0 RAS3 171 171 RAS4 0 0 Active (total) 192 192 Dropped UOCC 0 0 ------------------------------------ ==> Setting up CI strings <== There are 3592 alpha and 3592 beta strings The CI space requires 7183 (7.18E+03) determinants and 3 blocks ==> Transforming CI integrals <== Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. ==> Starting CI iterations <== H0 Block Eigenvalue = -230.72715772 Simultaneous Expansion Method (Block Davidson Method) Using 2 initial trial vectors (sem_iter): H0block_->H0b_diag[1][1] - H0block_->H0b_diag[2][1] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][2] - H0block_->H0b_diag[2][2] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][3] - H0block_->H0b_diag[2][3] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][4] - H0block_->H0b_diag[2][4] = 0.000000 - -0.000000 = 0.000001 > 1.0E-8 Iter Root Total Energy Delta E C RMS @CI 0: 0 -230.727157721192 -4.3332E+02 2.3748E-07 @CI 0: 1 -230.503647805567 -4.3309E+02 6.6332E-02 Warning: Norm of correction (root 0) is < 1.0E-13 @CI 1: 0 -230.727157721192 0.0000E+00 3.5912E-08 c @CI 1: 1 -230.508001834158 -4.3540E-03 1.0422E-02 @CI 2: 0 -230.727157721192 -1.1369E-13 3.5911E-08 c @CI 2: 1 -230.508072710158 -7.0876E-05 1.5204E-03 @CI 3: 0 -230.727157721192 5.6843E-14 3.5911E-08 c @CI 3: 1 -230.508074367022 -1.6569E-06 2.9527E-04 @CI 4: 0 -230.727157721193 -1.1369E-13 3.5921E-08 c @CI 4: 1 -230.508074433234 -6.6212E-08 7.7697E-05 c