----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {} zzzzzzz 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: Monday, 05 October 2020 08:31AM Process ID: 81154 Host: mabuch PSIDATADIR: /usr/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- molecule dimer {units bohr N H 1 R } Rvals=[2] set basis aug-cc-pVQZ set reference uhf set maxiter 100 set DOCC [2,0,0,0] set SOCC [2,0,1,1] set roots_per_irrep [1,1,1,1] ecp={} for R in Rvals: dimer.R=R ecp[R]=energy('eom-cc3') for R in Rvals: e=ecp[R] psi4.print_out(" %3.1f %10.12f\n" % (R,e)) -------------------------------------------------------------------------- Molecule: geometry: Molecule is not complete, please use 'update_geometry' once all variables are set. Molecule: Setting geometry variable R to 2.000000 *** tstart() called on mabuch *** at Mon Oct 5 08:31:02 2020 => Loading Basis Set <= Name: AUG-CC-PVQZ Role: ORBITAL Keyword: BASIS atoms 1 entry N line 359 file /usr/share/psi4/basis/aug-cc-pvqz.gbs atoms 2 entry H line 36 file /usr/share/psi4/basis/aug-cc-pvqz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C_inf_v Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 0.000000000000 0.000000000000 -0.134279103439 14.003074004430 H 0.000000000000 0.000000000000 1.865720896561 1.007825032230 Running in c2v symmetry. Rotational constants: A = ************ B = 16.00783 C = 16.00783 [cm^-1] Rotational constants: A = ************ B = 479902.62034 C = 479902.62034 [MHz] Nuclear repulsion = 3.500000000000000 Charge = 0 Multiplicity = 1 Electrons = 8 Nalpha = 4 Nbeta = 4 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVQZ Blend: AUG-CC-PVQZ Number of shells: 34 Number of basis function: 126 Number of Cartesian functions: 160 Spherical Harmonics?: true Max angular momentum: 4 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A1 50 50 4 2 2 2 A2 16 16 0 0 0 0 B1 30 30 1 0 0 1 B2 30 30 1 0 0 1 ------------------------------------------------------- Total 126 126 4 4 4 0 ------------------------------------------------------- ==> Integral Setup <== Using integral reordering PK algorithm. Sizing the integral batches needed. Building batch lookup table. Calculation information: Number of atoms: 2 Number of AO shells: 34 Number of primitives: 54 Number of atomic orbitals: 160 Number of basis functions: 126 Integral cutoff 1.00e-12 Number of threads: 1 Batch 1 pq = [ 0, 8001] index = [ 0,32012001] size = 32012001 Task number: 3 Buffer size: 11059200 Buffer per thread: 2 We computed 205968 shell quartets total. Whereas there are 177310 unique shell quartets. 16.16 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 375 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 1.4149981580E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @UHF iter SAD: -54.05585132278906 -5.40559e+01 0.00000e+00 @UHF iter 1: -54.61018085221419 -5.54330e-01 5.09669e-03 DIIS @UHF iter 2: -54.70694081831841 -9.67600e-02 1.61921e-03 DIIS @UHF iter 3: -54.71430993361938 -7.36912e-03 4.38579e-04 DIIS @UHF iter 4: -54.71656930270467 -2.25937e-03 1.94551e-04 DIIS @UHF iter 5: -54.71729538598210 -7.26083e-04 8.92463e-05 DIIS @UHF iter 6: -54.71747284772653 -1.77462e-04 3.84738e-05 DIIS @UHF iter 7: -54.71750779547402 -3.49477e-05 1.92082e-05 DIIS @UHF iter 8: -54.71751902979528 -1.12343e-05 7.85841e-06 DIIS @UHF iter 9: -54.71752040261937 -1.37282e-06 1.74449e-06 DIIS @UHF iter 10: -54.71752044156905 -3.89497e-08 4.60244e-07 DIIS @UHF iter 11: -54.71752044625874 -4.68969e-09 1.09095e-07 DIIS @UHF iter 12: -54.71752044650304 -2.44299e-10 2.52263e-08 DIIS @UHF iter 13: -54.71752044651754 -1.45022e-11 7.46418e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.004488941E+00 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.004488941E+00 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A1 -15.864673 2A1 -1.403559 3A1 -0.880384 1B1 -0.761773 1B2 -0.761773 4A1 -0.178969 Alpha Virtual: 5A1 0.043320 2B1 0.069085 2B2 0.069085 6A1 0.084352 7A1 0.153861 3B1 0.193392 3B2 0.193392 8A1 0.281669 1A2 0.281669 9A1 0.290624 10A1 0.316110 4B1 0.347700 4B2 0.347700 11A1 0.508932 5B2 0.511261 5B1 0.511261 12A1 0.525342 2A2 0.658245 13A1 0.658245 6B1 0.664296 6B2 0.664296 14A1 0.718644 15A1 0.861474 7B1 0.924514 7B2 0.924514 8B2 0.928652 8B1 0.928652 3A2 0.960979 16A1 0.960979 17A1 1.054634 9B2 1.074233 9B1 1.074233 4A2 1.146624 18A1 1.146624 19A1 1.376580 10B1 1.440946 10B2 1.440946 20A1 1.471058 11B1 1.647388 11B2 1.647388 21A1 1.695713 5A2 1.905232 22A1 1.905232 12B1 1.908625 12B2 1.908625 23A1 2.029817 13B1 2.158399 13B2 2.158399 6A2 2.516821 24A1 2.516821 25A1 2.547588 14B1 2.567082 14B2 2.567082 7A2 2.709175 26A1 2.709175 15B2 2.926025 15B1 2.926025 27A1 2.932014 16B2 2.963813 16B1 2.963813 28A1 2.971595 8A2 2.971595 29A1 2.991439 17B1 3.011344 17B2 3.011344 9A2 3.102705 30A1 3.102705 18B1 3.119941 18B2 3.119941 31A1 3.228630 32A1 3.672659 19B1 3.833153 19B2 3.833153 10A2 3.926025 33A1 3.926025 34A1 4.311825 20B1 4.734752 20B2 4.734752 35A1 4.757435 21B2 6.484630 21B1 6.484630 11A2 6.953984 36A1 6.953984 22B1 7.198954 22B2 7.198954 37A1 7.221126 38A1 7.908116 12A2 8.020236 39A1 8.020236 23B1 8.066367 23B2 8.066367 24B2 8.190089 24B1 8.190089 13A2 8.197295 40A1 8.197295 25B2 8.251775 25B1 8.251775 41A1 8.329232 26B1 8.679169 26B2 8.679169 42A1 8.765175 43A1 8.812463 14A2 8.812463 27B1 8.908034 27B2 8.908034 44A1 9.168926 28B1 9.233432 28B2 9.233432 15A2 9.261135 45A1 9.261135 16A2 9.510546 46A1 9.510546 29B1 10.072899 29B2 10.072899 47A1 10.301875 30B1 11.539327 30B2 11.539327 48A1 11.731827 49A1 13.947236 50A1 31.531317 Beta Occupied: 1A1 -15.756464 2A1 -0.978408 Beta Virtual: 3A1 -0.119787 1B2 -0.005448 1B1 -0.005448 4A1 0.030662 5A1 0.096631 2B1 0.114703 2B2 0.114703 6A1 0.139728 7A1 0.232449 3B2 0.240677 3B1 0.240677 1A2 0.301485 8A1 0.301485 9A1 0.340865 10A1 0.370853 4B2 0.378666 4B1 0.378666 11A1 0.567784 5B2 0.612617 5B1 0.612617 12A1 0.624758 13A1 0.681514 2A2 0.681514 6B2 0.705712 6B1 0.705712 14A1 0.783685 15A1 0.921804 7B1 0.945502 7B2 0.945502 8B2 0.994714 8B1 0.994714 16A1 1.030405 3A2 1.030405 17A1 1.079493 9B2 1.097368 9B1 1.097368 4A2 1.193884 18A1 1.193884 19A1 1.447108 10B2 1.509709 10B1 1.509709 20A1 1.540084 11B1 1.661978 11B2 1.661978 21A1 1.747175 5A2 1.925962 22A1 1.925962 12B1 1.948553 12B2 1.948553 23A1 2.063308 13B1 2.289700 13B2 2.289700 6A2 2.547807 24A1 2.547807 14B2 2.615060 14B1 2.615060 25A1 2.670765 7A2 2.734869 26A1 2.734869 15B2 2.977108 15B1 2.977108 27A1 2.990109 16B2 3.010872 16B1 3.010872 8A2 3.055828 28A1 3.055828 17B1 3.064839 17B2 3.064839 29A1 3.089906 18B1 3.218012 18B2 3.218012 9A2 3.244338 30A1 3.244338 31A1 3.300947 32A1 3.717201 19B1 3.884818 19B2 3.884818 10A2 3.962799 33A1 3.962799 34A1 4.377044 20B1 4.800421 20B2 4.800421 35A1 4.827446 21B1 6.499937 21B2 6.499937 11A2 6.985158 36A1 6.985158 22B1 7.237426 22B2 7.237426 37A1 7.264686 38A1 7.956333 12A2 8.091390 39A1 8.091390 23B1 8.124937 23B2 8.124937 13A2 8.229350 40A1 8.229350 24B2 8.256290 24B1 8.256290 25B2 8.360049 25B1 8.360049 41A1 8.392902 26B1 8.741896 26B2 8.741896 42A1 8.851277 43A1 8.894583 14A2 8.894583 27B1 9.024140 27B2 9.024140 44A1 9.241187 28B1 9.283453 28B2 9.283453 15A2 9.349271 45A1 9.349271 16A2 9.625585 46A1 9.625585 29B1 10.154260 29B2 10.154260 47A1 10.350922 30B1 11.604797 30B2 11.604797 48A1 11.798099 49A1 13.995175 50A1 31.599758 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 2, 0, 0, 0 ] SOCC [ 2, 0, 1, 1 ] @UHF Final Energy: -54.71752044651754 => Energetics <= Nuclear Repulsion Energy = 3.5000000000000000 One-Electron Energy = -79.8490383530571819 Two-Electron Energy = 21.6315179065396421 Total Energy = -54.7175204465175398 UHF NO Occupations: HONO-2 : 2 A1 1.9977554 HONO-1 : 3 A1 1.0000000 HONO-0 : 1 B1 1.0000000 LUNO+0 : 1 B2 1.0000000 LUNO+1 : 4 A1 1.0000000 LUNO+2 : 5 A1 0.0022446 LUNO+3 : 6 A1 0.0000024 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: 0.9258 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -2.6199 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -1.6941 Total: 1.6941 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -4.3061 Total: 4.3061 *** tstop() called on mabuch at Mon Oct 5 08:31:10 2020 Module time: user time = 5.43 seconds = 0.09 minutes system time = 3.46 seconds = 0.06 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 5.43 seconds = 0.09 minutes system time = 3.46 seconds = 0.06 minutes total time = 8 seconds = 0.13 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 2 Number of AO shells: 34 Number of SO shells: 34 Number of primitives: 54 Number of atomic orbitals: 160 Number of basis functions: 126 Number of irreps: 4 Integral cutoff 0.00e+00 Number of functions per irrep: [ 50 16 30 30 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6791183 non-zero two-electron integrals. Stored in file 33. *** tstart() called on mabuch *** at Mon Oct 5 08:31:12 2020 Wfn Parameters: -------------------- Wavefunction = CC3 Number of irreps = 4 Number of MOs = 126 Number of active MOs = 126 AO-Basis = NONE Semicanonical = false Reference = UHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 50 0 2 2 46 0 A2 16 0 0 0 16 0 B1 30 0 0 1 29 0 B2 30 0 0 1 29 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Transforming the one-electron integrals and constructing Fock matrices Starting AA/AB first half-transformation. Sorting AA/AB half-transformed integrals. Starting BB first half-transformation. Sorting BB half-transformed integrals. First half integral transformation complete. Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting AA/AB first half-transformation. Sorting AA/AB half-transformed integrals. Starting BB first half-transformation. Sorting BB half-transformed integrals. First half integral transformation complete. Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting AA/AB first half-transformation. Sorting AA/AB half-transformed integrals. Starting BB first half-transformation. Sorting BB half-transformed integrals. First half integral transformation complete. Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting AA second half-transformation. Starting AB second half-transformation. Starting BB second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 3.869 (MW) / 30.953 (MB) Size of irrep 1 of integrals: 2.487 (MW) / 19.895 (MB) Size of irrep 2 of integrals: 3.233 (MW) / 25.862 (MB) Size of irrep 3 of integrals: 3.233 (MW) / 25.862 (MB) Total: 12.822 (MW) / 102.573 (MB) Size of irrep 0 of integrals: 4.486 (MW) / 35.887 (MB) Size of irrep 1 of integrals: 2.782 (MW) / 22.258 (MB) Size of irrep 2 of integrals: 3.686 (MW) / 29.491 (MB) Size of irrep 3 of integrals: 3.686 (MW) / 29.491 (MB) Total: 14.641 (MW) / 117.128 (MB) Size of irrep 0 of integrals: 17.674 (MW) / 141.389 (MB) Size of irrep 1 of integrals: 10.524 (MW) / 84.188 (MB) Size of irrep 2 of integrals: 13.809 (MW) / 110.469 (MB) Size of irrep 3 of integrals: 13.809 (MW) / 110.469 (MB) Total: 55.814 (MW) / 446.516 (MB) Size of irrep 0 of integrals: 0.981 (MW) / 7.849 (MB) Size of irrep 1 of integrals: 0.385 (MW) / 3.078 (MB) Size of irrep 2 of integrals: 0.640 (MW) / 5.121 (MB) Size of irrep 3 of integrals: 0.640 (MW) / 5.121 (MB) Total: 2.646 (MW) / 21.168 (MB) Size of irrep 0 of integrals: 0.419 (MW) / 3.348 (MB) Size of irrep 1 of integrals: 0.107 (MW) / 0.854 (MB) Size of irrep 2 of integrals: 0.230 (MW) / 1.843 (MB) Size of irrep 3 of integrals: 0.230 (MW) / 1.843 (MB) Total: 0.986 (MW) / 7.889 (MB) Size of irrep 0 of integrals: 1.059 (MW) / 8.475 (MB) Size of irrep 1 of integrals: 0.402 (MW) / 3.218 (MB) Size of irrep 2 of integrals: 0.684 (MW) / 5.470 (MB) Size of irrep 3 of integrals: 0.684 (MW) / 5.470 (MB) Total: 2.829 (MW) / 22.633 (MB) Size of irrep 0 of integrals: 0.387 (MW) / 3.094 (MB) Size of irrep 1 of integrals: 0.104 (MW) / 0.830 (MB) Size of irrep 2 of integrals: 0.216 (MW) / 1.724 (MB) Size of irrep 3 of integrals: 0.216 (MW) / 1.724 (MB) Total: 0.922 (MW) / 7.373 (MB) Size of irrep 0 of tIjAb amplitudes: 0.034 (MW) / 0.269 (MB) Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.000 (MB) Size of irrep 2 of tIjAb amplitudes: 0.007 (MW) / 0.059 (MB) Size of irrep 3 of tIjAb amplitudes: 0.007 (MW) / 0.059 (MB) Total: 0.048 (MW) / 0.388 (MB) Nuclear Rep. energy = 3.50000000000000 SCF energy = -54.71752044651754 One-electron energy = -79.84903869263050 Two-electron (AA) energy = 8.60177600918477 Two-electron (BB) energy = 0.84851843575502 Two-electron (AB) energy = 12.18122380117196 Two-electron energy = 21.63151824611175 Reference energy = -54.71752044651874 *** tstop() called on mabuch at Mon Oct 5 08:31:36 2020 Module time: user time = 18.46 seconds = 0.31 minutes system time = 5.47 seconds = 0.09 minutes total time = 24 seconds = 0.40 minutes Total time: user time = 25.06 seconds = 0.42 minutes system time = 8.99 seconds = 0.15 minutes total time = 34 seconds = 0.57 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 3.500000000000000 SCF energy (wfn) = -54.717520446517540 Reference energy (file100) = -54.717520446518741 Input parameters: ----------------- Wave function = CC3 Reference wfn = UHF Brueckner = No Memory (Mbytes) = 524.3 Maxiter = 100 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LRU Print Level = 1 Num. of threads = 1 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No T3 Ws incore = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False MP2 correlation energy -0.1364818787958780 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.136481878795878 0.000e+00 0.000000 0.000000 0.000000 0.000000 1 -0.150888816227888 4.334e-02 0.009998 0.000000 0.000000 0.000000 2 -0.156644200040485 2.272e-02 0.020675 0.000000 0.000000 0.000000 3 -0.157099086264004 9.515e-03 0.027819 0.000000 0.000000 0.000000 4 -0.157083108215619 2.663e-03 0.029281 0.000000 0.000000 0.000000 5 -0.157107368948244 1.144e-03 0.029720 0.000000 0.000000 0.000000 6 -0.157105348041981 5.134e-04 0.029779 0.000000 0.000000 0.000000 7 -0.157110040551387 1.735e-04 0.029815 0.000000 0.000000 0.000000 8 -0.157109061778344 4.665e-05 0.029812 0.000000 0.000000 0.000000 9 -0.157109525319059 1.577e-05 0.029810 0.000000 0.000000 0.000000 10 -0.157109522881545 4.786e-06 0.029810 0.000000 0.000000 0.000000 11 -0.157109561932200 1.498e-06 0.029810 0.000000 0.000000 0.000000 12 -0.157109537920671 5.089e-07 0.029810 0.000000 0.000000 0.000000 13 -0.157109532031274 1.351e-07 0.029810 0.000000 0.000000 0.000000 14 -0.157109533066331 4.245e-08 0.029810 0.000000 0.000000 0.000000 Iterations converged. Largest TIA Amplitudes: 3 1 0.0443550583 3 4 0.0302737737 3 9 0.0115473312 3 7 -0.0105313711 4 62 -0.0078154927 5 91 -0.0078154927 4 65 -0.0078103438 5 94 -0.0078103438 4 63 -0.0071086579 5 92 -0.0071086579 Largest Tia Amplitudes: 1 0 -0.0521165997 1 9 0.0124205723 1 2 -0.0106994073 1 4 -0.0087385127 1 1 -0.0064094650 1 8 0.0059770361 1 3 -0.0049218609 1 12 0.0047952798 1 6 0.0036847717 1 16 -0.0033514731 Largest TIJAB Amplitudes: 5 4 94 65 -0.0127793348 5 4 48 11 -0.0118283615 3 2 4 0 -0.0113602523 3 2 1 0 -0.0104631960 4 2 65 6 0.0101466528 5 2 94 6 0.0101466528 3 2 6 4 -0.0094064001 3 2 7 0 0.0090588019 4 3 62 4 -0.0089781308 5 3 91 4 -0.0089781308 Largest Tijab Amplitudes: 1 0 88 64 -0.0011701787 1 0 118 94 -0.0011701787 1 0 88 68 -0.0009297079 1 0 118 98 -0.0009297079 1 0 41 0 -0.0008748385 1 0 88 76 -0.0008082366 1 0 118 106 -0.0008082366 1 0 88 65 -0.0007736417 1 0 118 95 -0.0007736417 1 0 41 17 -0.0006052456 Largest TIjAb Amplitudes: 3 1 0 0 0.0332649621 3 1 2 0 0.0257794150 2 1 7 0 0.0251981131 3 1 4 0 -0.0245699475 4 1 67 0 0.0230643502 5 1 96 0 0.0230643502 2 1 2 0 0.0225940526 2 1 10 0 -0.0180637208 4 1 11 64 0.0178492209 4 1 48 94 0.0178492209 SCF energy (wfn) = -54.717520446517540 Reference energy (file100) = -54.717520446518741 Opposite-spin MP2 correlation energy = -0.096680473379445 Same-spin MP2 correlation energy = -0.039801405416433 MP2 correlation energy = -0.136481878795878 * MP2 total energy = -54.854002325314617 CC3 correlation energy = -0.157109533066331 * CC3 total energy = -54.874629979585073 ************************** * * * CCHBAR * * * ************************** Dots of (HeT1)c in names "CC3 Wxxx" in CC3_HET1 Wamef terms = 30.7058716152 = 10.7956828355 = 9.9586227797 = 30.0925791829 Wmnie terms N,IE)|WMNIE> = 2.7718227448 n,ie)|Wmnie> = 0.3593784750 = 2.2362614870 = 3.0136368932 N,EI)|WMNIE(M>N,EI)> = 2.7718227448 n,ei)|Wmnie(m>n,ei)> = 0.3593784750 = 2.2362614870 = 3.0136368932 Doing Wmnij terms. N,I>J)|WMNIJ> = 23.9075209994 n,i>j)|Wmnij> = 2.9154880287 = 24.2824234344 Doing Wmbij terms. J)|WMBIJ> = 2.8043877097 J,MB)|WMBIJ> = 2.8043877097 j)|Wmbij> = 0.3641075534 j,mb)|Wmbij> = 0.3641075534 = 2.2486129418 = 2.2486129418 = 3.0292546329 = 3.0292546329 Doing Wmbej terms. = 195.3980775553 = 99.7388351097 = 1.8632374759 = 1.8545723549 = 233.0215520437 = 107.4315861091 Doing Wabei terms. A) |WABEI> = 31.1615860682 a)|Wabei> = 10.8824976945 = 10.0261404744 = 30.4489584039 ********************************************************** * CCEOM: An Equation of Motion Coupled Cluster Program * ********************************************************** Nuclear Rep. energy (wfn) = 3.500000000000000 SCF energy (wfn) = -54.717520446517540 Reference energy (file100) = -54.717520446518741 CC3 energy (file100) = -0.157109533066331 Input parameters: ----------------- Reference wfn = UHF Reference EOM wfn= UHF Memory (Mbytes) = 524.3 ABCD = NEW Cache Level = 2 Cache Type = LRU T3 Ws incore = No Num. of threads = 1 Local CC = No CCEOM parameters: ----------------- States sought per irrep = A1 1, A2 1, B1 1, B2 1, Max. number of iterations = 100 Vectors stored per root = 12 Print HbarSS iterations? = 0 Excitation range for HBarSS = 2 Eigenvalue tolerance = 1.0e-06 Eigenvalue toleranceSS = 1.0e-06 Residual vector tolerance = 1.0e-06 Residual vector toleranceSS = 1.0e-06 Complex tolerance = 1.0e-12 Root for properties = 1 Sym of state for properties = B1 Guess vectors taken from = SINGLES Restart EOM CC3 = NO Collapse with last vector = YES Fae dot Fae total 9255.3169249406 Fmi dot Fmi total 506.2868276811 WmBeJ and WMbEj dots 3.6409602772 Symmetry of ground state: A2 Symmetry of excited state: A2 Symmetry of right eigenvector: A1 Obtaining initial guess from singles-singles block of Hbar...Done. Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.1071461546 1.07e-01 2.47e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.0866941995 -2.05e-02 6.28e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.0850053601 -1.69e-03 2.31e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.0848071825 -1.98e-04 9.78e-03 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847673967 -3.98e-05 5.59e-03 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847390964 -2.83e-05 3.34e-03 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847233760 -1.57e-05 1.71e-03 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847232991 -7.69e-08 9.68e-04 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847247656 1.47e-06 4.07e-04 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847248158 5.02e-08 1.30e-04 N Iter=11 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847247322 -8.36e-08 3.52e-05 N Iter=12 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847247083 -2.39e-08 1.05e-05 N Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847247083 -1.58e-15 1.05e-05 N Iter=14 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847247001 -8.22e-09 3.09e-06 N Iter=15 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847246983 -1.79e-09 1.07e-06 N Iter=16 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.0847246977 -5.45e-10 4.49e-07 Y Completed EOM_CCSD Collapsing to only 1 vector(s). Copying root 1 to CC3_MISC file. Setting initial CC3 eigenvalue to 0.0847246977 Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.0844903580 -2.34e-04 1.19e-02 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.0844828921 -7.47e-06 5.98e-03 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845509086 6.80e-05 2.54e-03 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845713207 2.04e-05 7.28e-04 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845749757 3.65e-06 2.87e-04 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845749072 -6.84e-08 2.32e-04 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845739709 -9.36e-07 1.29e-04 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845737963 -1.75e-07 4.74e-05 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845737751 -2.12e-08 1.68e-05 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845737333 -4.18e-08 6.90e-06 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value -0.0001509645 Iter=11 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845737301 -3.19e-09 6.90e-06 N Iter=12 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845737102 -1.99e-08 2.46e-06 N Iter=13 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.0845737035 -6.68e-09 9.89e-07 Y Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value -0.0000000297 Procedure converged for 1 root(s). = 0.9999999999999999 EOM CC3 R0 for root 0 = -0.00294932917 Final Energetic Summary for Converged Roots of Irrep A2 Excitation Energy Total Energy (eV) (cm^-1) (au) (au) EOM State 1 2.301 18561.8 0.0845737035 -54.790056276055 Largest components of excited wave function #1: RIA (libdpd indices) : (cscf notation) 3 > 0 : 4a1 > 5a1 : 0.9235595374 3 > 2 : 4a1 > 7a1 : 0.3333212023 3 > 6 : 4a1 > 11a1 : -0.0592860527 3 > 1 : 4a1 > 6a1 : 0.0514854557 3 > 4 : 4a1 > 9a1 : -0.0439276992 Ria (libdpd indices) : (cscf notation) 1 > 0 : 2a1 > 3a1 : 0.0644041996 1 > 2 : 2a1 > 5a1 : 0.0113356330 1 > 8 : 2a1 > 11a1 : -0.0088123126 1 > 6 : 2a1 > 9a1 : -0.0084039889 1 > 1 : 2a1 > 4a1 : 0.0044535698 RIjAb (libdpd indices) : (cscf notation) 3 1 > 0 0 : 4a1 2a1 > 5a1 3a1 : 0.0834672998 3 1 > 1 0 : 4a1 2a1 > 6a1 3a1 : 0.0330435585 3 1 > 2 0 : 4a1 2a1 > 7a1 3a1 : 0.0179493320 0 1 > 0 0 : 1b1 2a1 > 5a1 1b1 : -0.0153110676 0 1 > 0 0 : 1b2 2a1 > 5a1 1b2 : -0.0153110676 RIJAB (libdpd indices) : (cscf notation) 3 2 > 1 0 : 4a1 3a1 > 6a1 5a1 : -0.0193061599 3 2 > 5 0 : 4a1 3a1 > 10a1 5a1 : 0.0184769395 3 2 > 6 0 : 4a1 3a1 > 11a1 5a1 : 0.0168692411 0 3 > 2 0 : 1b1 4a1 > 4b1 5a1 : 0.0162861613 0 3 > 2 0 : 1b2 4a1 > 4b2 5a1 : 0.0162861613 Rijab (libdpd indices) : (cscf notation) 1 0 > 41 0 : 2a1 1a1 > 44a1 3a1 : 0.0001060690 1 0 > 31 0 : 2a1 1a1 > 34a1 3a1 : -0.0000689571 1 0 > 28 0 : 2a1 1a1 > 31a1 3a1 : -0.0000658818 1 0 > 41 22 : 2a1 1a1 > 44a1 25a1 : 0.0000655818 1 0 > 17 0 : 2a1 1a1 > 20a1 3a1 : 0.0000635546 Symmetry of excited state: A1 Symmetry of right eigenvector: A2 Obtaining initial guess from singles-singles block of Hbar...Done. Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.2888480033 2.89e-01 2.22e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2663669732 -2.25e-02 5.93e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2651615453 -1.21e-03 2.05e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652161397 5.46e-05 7.57e-03 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652812995 6.52e-05 2.58e-03 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652908193 9.52e-06 6.99e-04 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652908457 2.64e-08 1.81e-04 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652906058 -2.40e-07 5.32e-05 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652905531 -5.27e-08 2.04e-05 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652905446 -8.50e-09 8.74e-06 N Iter=11 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652905343 -1.03e-08 2.65e-06 N Iter=12 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652905274 -6.96e-09 8.70e-07 Y Collapsing to 2 vector(s). Change in CC3 energy from last iterated value 0.1807167941 Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652616919 -2.88e-05 7.83e-05 N Iter=14 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652607866 -9.05e-07 2.97e-05 N Iter=15 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652602405 -5.46e-07 1.17e-05 N Iter=16 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652601460 -9.45e-08 3.99e-06 N Iter=17 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652601324 -1.37e-08 1.09e-06 N Iter=18 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652601306 -1.77e-09 3.09e-07 Y Forcing restart to make sure new sigma vectors give same eigenvalue. Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value -0.0000303968 Setting old CC3 eigenvalue to 0.2652601306 Iter=19 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.2652601280 -2.64e-09 3.21e-07 Y Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value -0.0000000026 Procedure converged for 1 root(s). = 1.0000000000000004 EOM CC3 R0 for root 0 = 0.00000000000 Final Energetic Summary for Converged Roots of Irrep A1 Excitation Energy Total Energy (eV) (cm^-1) (au) (au) EOM State 2 7.218 58217.9 0.2652601280 -54.609369851622 Largest components of excited wave function #2: RIA (libdpd indices) : (cscf notation) 3 > 0 : 4a1 > 1a2 : 0.9844505136 3 > 1 : 4a1 > 2a2 : 0.0819287026 3 > 2 : 4a1 > 3a2 : -0.0284111331 3 > 3 : 4a1 > 4a2 : -0.0221681024 2 > 0 : 3a1 > 1a2 : -0.0180027408 Ria (libdpd indices) : (cscf notation) 1 > 0 : 2a1 > 1a2 : -0.0014615135 1 > 1 : 2a1 > 2a2 : -0.0012069886 1 > 3 : 2a1 > 4a2 : 0.0006225975 1 > 8 : 2a1 > 9a2 : 0.0006119585 1 > 5 : 2a1 > 6a2 : -0.0003201484 RIjAb (libdpd indices) : (cscf notation) 3 1 > 0 0 : 4a1 2a1 > 1a2 3a1 : 0.0919145671 3 1 > 0 0 : 4a1 2a1 > 2b1 1b2 : 0.0200128486 3 1 > 0 0 : 4a1 2a1 > 2b2 1b1 : 0.0200128486 3 1 > 0 2 : 4a1 2a1 > 1a2 5a1 : 0.0169610927 2 1 > 0 0 : 3a1 2a1 > 1a2 3a1 : 0.0168348148 RIJAB (libdpd indices) : (cscf notation) 3 2 > 0 1 : 4a1 3a1 > 1a2 6a1 : 0.0176673644 3 2 > 0 4 : 4a1 3a1 > 1a2 9a1 : 0.0166331122 3 2 > 0 5 : 4a1 3a1 > 1a2 10a1 : -0.0161618111 3 2 > 0 7 : 4a1 3a1 > 1a2 12a1 : -0.0157750690 0 3 > 2 0 : 1b1 4a1 > 4b1 1a2 : 0.0129443779 Rijab (libdpd indices) : (cscf notation) 1 0 > 0 24 : 2a1 1a1 > 1b2 25b1 : -0.0000107662 1 0 > 24 0 : 2a1 1a1 > 25b2 1b1 : 0.0000107662 Symmetry of excited state: B2 Symmetry of right eigenvector: B1 Obtaining initial guess from singles-singles block of Hbar...Done. Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.1173248694 1.17e-01 2.14e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.1000302787 -1.73e-02 6.11e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.0990323464 -9.98e-04 2.11e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.0990621466 2.98e-05 6.91e-03 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991129350 5.08e-05 2.68e-03 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991215614 8.63e-06 9.11e-04 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991199946 -1.57e-06 3.43e-04 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991185668 -1.43e-06 1.57e-04 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991180280 -5.39e-07 5.00e-05 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991178868 -1.41e-07 1.59e-05 N Iter=11 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991178437 -4.30e-08 5.17e-06 N Iter=12 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991178416 -2.10e-09 1.69e-06 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value -0.1661422890 Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991282077 1.04e-05 1.05e-04 N Iter=14 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991278146 -3.93e-07 3.01e-05 N Iter=15 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991276846 -1.30e-07 1.06e-05 N Iter=16 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991276619 -2.27e-08 2.89e-06 N Iter=17 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991276540 -7.84e-09 7.83e-07 Y Forcing restart to make sure new sigma vectors give same eigenvalue. Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value 0.0000098124 Setting old CC3 eigenvalue to 0.0991276540 Iter=18 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991276558 1.80e-09 7.85e-07 Y Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value 0.0000000018 Procedure converged for 1 root(s). Energy written to CC_INFO:Etot -54.7755023237 States per irrep written to CC_INFO. = 0.9999999999999999 EOM CC3 R0 for root 0 = 0.00000000000 Final Energetic Summary for Converged Roots of Irrep B2 Excitation Energy Total Energy (eV) (cm^-1) (au) (au) EOM State 3 2.697 21756.0 0.0991276558 -54.775502323749 Largest components of excited wave function #3: RIA (libdpd indices) : (cscf notation) 3 > 0 : 4a1 > 2b1 : -0.9609475670 3 > 1 : 4a1 > 3b1 : -0.2247953487 3 > 3 : 4a1 > 5b1 : -0.0676816675 3 > 2 : 4a1 > 4b1 : -0.0400288157 2 > 0 : 3a1 > 2b1 : 0.0133032452 Ria (libdpd indices) : (cscf notation) 1 > 0 : 2a1 > 1b1 : -0.0320477457 1 > 1 : 2a1 > 2b1 : -0.0154170638 1 > 3 : 2a1 > 4b1 : -0.0068448630 1 > 5 : 2a1 > 6b1 : -0.0048696676 1 > 4 : 2a1 > 5b1 : -0.0037705622 RIjAb (libdpd indices) : (cscf notation) 3 1 > 0 0 : 4a1 2a1 > 2b1 3a1 : -0.0836505448 2 1 > 0 0 : 3a1 2a1 > 2b1 3a1 : -0.0164896947 0 1 > 0 0 : 1b2 2a1 > 2b1 1b2 : 0.0156709000 3 1 > 0 2 : 4a1 2a1 > 2b1 5a1 : -0.0156704388 0 1 > 0 0 : 1b1 2a1 > 2b1 1b1 : 0.0152004589 RIJAB (libdpd indices) : (cscf notation) 0 3 > 2 0 : 1b1 4a1 > 4b1 2b1 : -0.0186134989 3 2 > 0 1 : 4a1 3a1 > 2b1 6a1 : -0.0170782448 3 2 > 0 5 : 4a1 3a1 > 2b1 10a1 : 0.0165732578 0 3 > 2 0 : 1b2 4a1 > 4b2 2b1 : -0.0161447414 3 2 > 0 4 : 4a1 3a1 > 2b1 9a1 : -0.0147726924 Rijab (libdpd indices) : (cscf notation) 1 0 > 24 0 : 2a1 1a1 > 25b1 3a1 : -0.0000440739 1 0 > 24 26 : 2a1 1a1 > 25b1 29a1 : -0.0000430903 1 0 > 24 28 : 2a1 1a1 > 25b1 31a1 : -0.0000409037 1 0 > 24 43 : 2a1 1a1 > 25b1 46a1 : -0.0000359987 1 0 > 24 15 : 2a1 1a1 > 25b2 16a2 : -0.0000359987 Putting into environment energy for root of R irrep 3 and root 1. Putting into environment CURRENT ENERGY: -54.7755023237 Symmetry of excited state: B1 Symmetry of right eigenvector: B2 Obtaining initial guess from singles-singles block of Hbar...Done. Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.1173349786 1.17e-01 2.14e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.1000443554 -1.73e-02 6.11e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.0990460139 -9.98e-04 2.11e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.0990760908 3.01e-05 6.91e-03 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991269223 5.08e-05 2.68e-03 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991355529 8.63e-06 9.11e-04 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991339840 -1.57e-06 3.43e-04 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991325552 -1.43e-06 1.57e-04 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991320158 -5.39e-07 5.00e-05 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991318743 -1.41e-07 1.59e-05 N Iter=11 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991318313 -4.31e-08 5.17e-06 N Iter=12 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991318292 -2.10e-09 1.69e-06 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value 0.0000041751 Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991284534 -3.38e-06 4.60e-05 N Iter=14 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991280652 -3.88e-07 1.65e-05 N Iter=15 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991277670 -2.98e-07 7.23e-06 N Iter=16 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991276754 -9.16e-08 2.28e-06 N Iter=17 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991276587 -1.67e-08 7.94e-07 Y Forcing restart to make sure new sigma vectors give same eigenvalue. Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value -0.0000041704 Setting old CC3 eigenvalue to 0.0991276587 Iter=18 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.0991276579 -7.65e-10 7.94e-07 Y Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value -0.0000000008 Procedure converged for 1 root(s). = 1.0000000000000000 EOM CC3 R0 for root 0 = 0.00000000000 Final Energetic Summary for Converged Roots of Irrep B1 Excitation Energy Total Energy (eV) (cm^-1) (au) (au) EOM State 4 2.697 21756.0 0.0991276579 -54.775502321638 Largest components of excited wave function #4: RIA (libdpd indices) : (cscf notation) 3 > 0 : 4a1 > 2b2 : 0.9609481326 3 > 1 : 4a1 > 3b2 : 0.2247927019 3 > 3 : 4a1 > 5b2 : 0.0676815584 3 > 2 : 4a1 > 4b2 : 0.0400294083 2 > 0 : 3a1 > 2b2 : -0.0133032699 Ria (libdpd indices) : (cscf notation) 1 > 0 : 2a1 > 1b2 : 0.0320476817 1 > 1 : 2a1 > 2b2 : 0.0154170339 1 > 3 : 2a1 > 4b2 : 0.0068448437 1 > 5 : 2a1 > 6b2 : 0.0048696510 1 > 4 : 2a1 > 5b2 : 0.0037705698 RIjAb (libdpd indices) : (cscf notation) 3 1 > 0 0 : 4a1 2a1 > 2b2 3a1 : 0.0836508327 2 1 > 0 0 : 3a1 2a1 > 2b2 3a1 : 0.0164896071 0 1 > 0 0 : 1b1 2a1 > 2b2 1b1 : -0.0156709855 3 1 > 0 2 : 4a1 2a1 > 2b2 5a1 : 0.0156704786 0 1 > 0 0 : 1b2 2a1 > 2b2 1b2 : -0.0152005340 RIJAB (libdpd indices) : (cscf notation) 0 3 > 2 0 : 1b2 4a1 > 4b2 2b2 : 0.0186135690 3 2 > 0 1 : 4a1 3a1 > 2b2 6a1 : 0.0170782935 3 2 > 0 5 : 4a1 3a1 > 2b2 10a1 : -0.0165733172 0 3 > 0 2 : 1b1 4a1 > 2b2 4b1 : -0.0161448082 3 2 > 0 4 : 4a1 3a1 > 2b2 9a1 : 0.0147727375 Rijab (libdpd indices) : (cscf notation) 1 0 > 24 0 : 2a1 1a1 > 25b2 3a1 : 0.0000440737 1 0 > 24 26 : 2a1 1a1 > 25b2 29a1 : 0.0000430902 1 0 > 24 28 : 2a1 1a1 > 25b2 31a1 : 0.0000409035 1 0 > 24 15 : 2a1 1a1 > 25b1 16a2 : 0.0000359986 1 0 > 24 43 : 2a1 1a1 > 25b2 46a1 : -0.0000359986 Total # of sigma evaluations: 87 2.0 -54.775502323749 Psi4 stopped on: Monday, 05 October 2020 11:42AM Psi4 wall time for execution: 3:11:13.66 *** Psi4 exiting successfully. 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