----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz 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: Tuesday, 12 August 2025 11:30PM Process ID: 33651 Host: tron30 PSIDATADIR: /usr/local/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 32 ==> Input File <== -------------------------------------------------------------------------- memory 110 GB molecule C { 0 3 C 0. 0. 0. } set { basis ugbs reference rohf maxiter 200 ints_tolerance 1.e-12 scf_type pk guess SAD #damping_convergence 1.e-6 #diis false #molden_with_virtual false relativistic x2c #dkh_order 3 #onepdm true } E, wfn = properties('ccsd', return_wfn=True) Da_so = wfn.Da() Db_so = wfn.Db() SCa = core.doublet(wfn.S(), wfn.Ca(), False, False) SCb = core.doublet(wfn.S(), wfn.Cb(), False, False) Da_mo = core.triplet(SCa, Da_so, SCa, True, False, False) Db_mo = core.triplet(SCb, Db_so, SCb, True, False, False) molden(wfn, 'C_0.molden', density_a=Da_mo, density_b=Db_mo) -------------------------------------------------------------------------- Memory set to 102.445 GiB by Python driver. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on tron30 *** at Tue Aug 12 23:30:38 2025 => Loading Basis Set <= Name: UGBS Role: ORBITAL Keyword: BASIS atoms 1 entry C line 289 file /usr/local/psi4conda/share/psi4/basis/ugbs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith ROHF Reference 32 Threads, 104904 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Geometry (in Angstrom), charge = 0, multiplicity = 3: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.000000000000 0.000000000000 12.000000000000 Running in d2h symmetry. Rotational constants: A = ************ B = ************ C = ************ [cm^-1] Rotational constants: A = ************ B = ************ C = ************ [MHz] Nuclear repulsion = 0.000000000000000 Charge = 0 Multiplicity = 3 Electrons = 6 Nalpha = 4 Nbeta = 2 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: UGBS Blend: UGBS Number of shells: 38 Number of basis functions: 68 Number of Cartesian functions: 68 Spherical Harmonics?: true Max angular momentum: 1 => Loading Basis Set <= Name: (UGBS AUX) Role: DECON Keyword: BASIS_RELATIVISTIC atoms 1 entry C line 289 file /usr/local/psi4conda/share/psi4/basis/ugbs.gbs func decontract ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 1 Number of AO shells: 38 Number of primitives: 38 Number of atomic orbitals: 68 Number of basis functions: 68 Integral cutoff 1.00e-12 Number of threads: 32 Performing in-core PK Using 5506062 doubles for integral storage. We computed 791434 shell quartets total. Whereas there are 274911 unique shell quartets. 187.89 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 78678 Schwarz Cutoff: 1E-12 OpenMP threads: 32 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: UGBS X2C Basis: (UGBS AUX) The X2C Hamiltonian will be computed in the X2C Basis The 1-norm of |H_X2C - H_Dirac| is: 0.000000216197 Minimum eigenvalue in the overlap matrix is 6.7272366559E-05. Reciprocal condition number of the overlap matrix is 1.0147888496E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 23 23 B1g 0 0 B2g 0 0 B3g 0 0 Au 0 0 B1u 15 15 B2u 15 15 B3u 15 15 ------------------------- Total 68 68 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @ROHF iter SAD: -36.84262574454326 -3.68426e+01 0.00000e+00 @ROHF iter 1: -37.68739102201689 -8.44765e-01 2.99147e-03 DIIS @ROHF iter 2: -37.70236975689390 -1.49787e-02 9.15979e-04 DIIS @ROHF iter 3: -37.70351623314995 -1.14648e-03 1.93577e-04 DIIS @ROHF iter 4: -37.70360359367361 -8.73605e-05 9.56902e-05 DIIS @ROHF iter 5: -37.70362808033900 -2.44867e-05 1.35583e-05 DIIS @ROHF iter 6: -37.70362839378808 -3.13449e-07 2.18042e-06 DIIS @ROHF iter 7: -37.70362840548171 -1.16936e-08 2.04866e-07 DIIS @ROHF iter 8: -37.70362840559205 -1.10340e-10 2.43332e-08 DIIS @ROHF iter 9: -37.70362840559407 -2.02505e-12 1.63755e-09 DIIS @ROHF iter 10: -37.70362840559407 0.00000e+00 7.56421e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -11.329571 2Ag -0.706117 Singly Occupied: 1B1u -0.129834 1B2u -0.129834 Virtual: 1B3u 0.028355 2B1u 0.086492 2B2u 0.086492 2B3u 0.109015 3Ag 0.145592 3B1u 0.319124 3B2u 0.319124 3B3u 0.339221 4Ag 0.666706 4B2u 0.810437 4B1u 0.810437 4B3u 0.817144 5B3u 1.778427 5B1u 1.789842 5B2u 1.789842 5Ag 1.870819 6B3u 3.720502 6B2u 3.749178 6B1u 3.749178 6Ag 4.511082 7B3u 7.677903 7B1u 7.719572 7B2u 7.719572 7Ag 10.282825 8B3u 15.789206 8B1u 15.836316 8B2u 15.836316 8Ag 22.792143 9B3u 32.403470 9B2u 32.447763 9B1u 32.447763 9Ag 49.332277 10B3u 66.225292 10B1u 66.261272 10B2u 66.261272 10Ag 104.322171 11B3u 134.518081 11B2u 134.544120 11B1u 134.544120 11Ag 216.057739 12B3u 271.839980 12B2u 271.857141 12B1u 271.857141 12Ag 439.412517 13B3u 547.318147 13B1u 547.328576 13B2u 547.328576 13Ag 878.380542 14B3u 1110.390430 14B2u 1110.396205 14B1u 1110.396205 14Ag 1722.567245 15B3u 2303.935138 15B1u 2303.937868 15B2u 2303.937868 15Ag 3296.607069 16Ag 6108.085274 17Ag 10868.109972 18Ag 18494.230360 19Ag 30150.539881 20Ag 47444.592532 21Ag 72729.949730 22Ag 110299.090904 23Ag 168563.667616 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 2, 0, 0, 0, 0, 0, 0, 0 ] SOCC [ 0, 0, 0, 0, 0, 1, 1, 0 ] NA [ 2, 0, 0, 0, 0, 1, 1, 0 ] NB [ 2, 0, 0, 0, 0, 0, 0, 0 ] @ROHF Final Energy: -37.70362840559407 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -50.4695173563200044 Two-Electron Energy = 12.7658889507259286 Total Energy = -37.7036284055940740 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on tron30 at Tue Aug 12 23:30:39 2025 Module time: user time = 34.61 seconds = 0.58 minutes system time = 2.10 seconds = 0.04 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 34.61 seconds = 0.58 minutes system time = 2.10 seconds = 0.04 minutes total time = 1 seconds = 0.02 minutes => Loading Basis Set <= Name: (UGBS AUX) Role: DECON Keyword: BASIS_RELATIVISTIC atoms 1 entry C line 289 file /usr/local/psi4conda/share/psi4/basis/ugbs.gbs func decontract MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 32 Number of atoms: 1 Number of AO shells: 38 Number of SO shells: 38 Number of primitives: 38 Number of atomic orbitals: 68 Number of basis functions: 68 Number of irreps: 8 Integral cutoff 1.00e-12 Number of functions per irrep: [ 23 0 0 0 0 15 15 15 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 457482 non-zero two-electron integrals. Stored in file 33. *** tstart() called on tron30 *** at Tue Aug 12 23:30:39 2025 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 8 Number of MOs = 68 Number of active MOs = 68 AO-Basis = NONE Semicanonical = false Reference = ROHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 23 0 2 0 21 0 B1g 0 0 0 0 0 0 B2g 0 0 0 0 0 0 B3g 0 0 0 0 0 0 Au 0 0 0 0 0 0 B1u 15 0 0 1 14 0 B2u 15 0 0 1 14 0 B3u 15 0 0 0 15 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... 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. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 1.245 (MW) / 9.964 (MB) Size of irrep 1 of integrals: 0.203 (MW) / 1.620 (MB) Size of irrep 2 of integrals: 0.203 (MW) / 1.620 (MB) Size of irrep 3 of integrals: 0.203 (MW) / 1.620 (MB) Size of irrep 4 of integrals: 0.000 (MW) / 0.000 (MB) Size of irrep 5 of integrals: 0.397 (MW) / 3.175 (MB) Size of irrep 6 of integrals: 0.397 (MW) / 3.175 (MB) Size of irrep 7 of integrals: 0.397 (MW) / 3.175 (MB) Total: 3.044 (MW) / 24.349 (MB) Size of irrep 0 of integrals: 0.080 (MW) / 0.643 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.054 (MB) Size of irrep 2 of integrals: 0.007 (MW) / 0.054 (MB) Size of irrep 3 of integrals: 0.013 (MW) / 0.108 (MB) Size of irrep 4 of integrals: 0.000 (MW) / 0.000 (MB) Size of irrep 5 of integrals: 0.032 (MW) / 0.257 (MB) Size of irrep 6 of integrals: 0.032 (MW) / 0.257 (MB) Size of irrep 7 of integrals: 0.019 (MW) / 0.151 (MB) Total: 0.191 (MW) / 1.524 (MB) Size of irrep 0 of tIjAb amplitudes: 0.007 (MW) / 0.054 (MB) Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.000 (MB) Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.000 (MB) Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.007 (MB) Size of irrep 4 of tIjAb amplitudes: 0.000 (MW) / 0.000 (MB) Size of irrep 5 of tIjAb amplitudes: 0.003 (MW) / 0.020 (MB) Size of irrep 6 of tIjAb amplitudes: 0.003 (MW) / 0.020 (MB) Size of irrep 7 of tIjAb amplitudes: 0.000 (MW) / 0.000 (MB) Total: 0.013 (MW) / 0.101 (MB) Nuclear Rep. energy = 0.00000000000000 SCF energy = -37.70362840559407 One-electron energy = -50.46951734934943 Two-electron (AA) energy = 3.63773537831362 Two-electron (BB) energy = 0.75965890344983 Two-electron (AB) energy = 8.36849466199188 Two-electron energy = -37.70362840559411 Reference energy = -37.70362840559411 *** tstop() called on tron30 at Tue Aug 12 23:30:40 2025 Module time: user time = 0.14 seconds = 0.00 minutes system time = 0.09 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 44.49 seconds = 0.74 minutes system time = 2.92 seconds = 0.05 minutes total time = 2 seconds = 0.03 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 0.000000000000000 SCF energy (wfn) = -37.703628405594074 Reference energy (file100) = -37.703628405594110 Input parameters: ----------------- Wave function = CCSD Reference wfn = ROHF Brueckner = No Memory (Mbytes) = 110000.0 Maxiter = 200 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 32 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.073537550146027 0.000e+00 0.000845 0.002070 0.002070 0.000000 1 -0.084542581845252 4.310e-02 0.003241 0.005048 0.005048 0.000000 2 -0.090380126872727 1.972e-02 0.005986 0.007841 0.008755 0.000000 3 -0.090339303758044 3.225e-03 0.006387 0.007815 0.009580 0.000000 4 -0.090437237607263 6.441e-04 0.006426 0.007719 0.009696 0.000000 5 -0.090417434302957 1.387e-04 0.006420 0.007702 0.009691 0.000000 6 -0.090422457486435 4.455e-05 0.006425 0.007713 0.009697 0.000000 7 -0.090422396240285 1.398e-05 0.006425 0.007719 0.009695 0.000000 8 -0.090422130745083 2.646e-06 0.006425 0.007720 0.009695 0.000000 9 -0.090422191712561 6.640e-07 0.006425 0.007720 0.009695 0.000000 10 -0.090422203934356 2.092e-07 0.006425 0.007720 0.009694 0.000000 11 -0.090422201828659 4.037e-08 0.006425 0.007720 0.009694 0.000000 12 -0.090422201670128 9.565e-09 0.006425 0.007720 0.009694 0.000000 Iterations converged. Largest TIA Amplitudes: 1 1 0.0162908830 1 0 -0.0154017838 2 21 -0.0098931966 3 36 -0.0098931966 2 22 -0.0082326477 3 37 -0.0082326477 1 2 0.0073931817 2 24 -0.0039675062 3 39 -0.0039675062 2 25 -0.0024547573 Largest Tia Amplitudes: 1 0 0.0276332856 1 1 -0.0134966703 1 3 0.0025702954 1 4 0.0009394168 1 2 0.0005988846 0 2 0.0005677376 0 1 0.0005421439 0 3 0.0004734219 0 0 -0.0003673877 0 4 0.0003152839 Largest TIJAB Amplitudes: 3 2 38 23 -0.0177901745 3 2 37 22 -0.0177709125 3 2 37 23 -0.0169233981 3 2 38 22 -0.0169233981 2 1 23 1 -0.0113466370 3 1 38 1 -0.0113466370 3 2 38 24 0.0113329432 3 2 39 23 0.0113329432 2 1 22 1 -0.0110430760 3 1 37 1 -0.0110430760 Largest Tijab Amplitudes: 1 0 35 26 0.0017642295 1 0 50 41 0.0017642295 1 0 35 25 -0.0016921987 1 0 50 40 -0.0016921987 1 0 35 27 -0.0011670727 1 0 50 42 -0.0011670727 1 0 35 24 -0.0011237993 1 0 50 39 -0.0011237993 1 0 57 54 -0.0009444941 1 0 57 51 -0.0009393644 Largest TIjAb Amplitudes: 1 1 51 51 -0.0731270036 1 1 52 51 -0.0555478578 1 1 51 52 -0.0548874849 1 1 52 52 -0.0418959949 1 1 53 51 -0.0387908069 1 1 51 53 -0.0373410166 1 1 53 52 -0.0296369383 1 1 52 53 -0.0288744519 1 1 53 53 -0.0211755673 2 1 0 35 0.0207656714 SCF energy (wfn) = -37.703628405594074 Reference energy (file100) = -37.703628405594110 Opposite-spin CCSD correlation energy = -0.079056718633216 Same-spin CCSD correlation energy = -0.010265264455370 Singles CCSD correlation energy = -0.001100218581542 CCSD correlation energy = -0.090422201670128 * CCSD total energy = -37.794050607264239 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 0.000000000000000 Reference (wfn) = 1 SCF energy (wfn) = -37.703628405594074 Reference energy (CC_INFO) = -37.703628405594110 CCSD energy (CC_INFO) = -0.090422201670128 Total CCSD energy (CC_INFO) = -37.794050607264239 Input parameters: ----------------- Maxiter = 200 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Deleting old CC_LAMBDA data. Symmetry of left-hand state: B3g Symmetry of left-hand eigenvector: Ag Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.089295473439411 0.000e+00 1 -0.088208268374799 3.835e-03 2 -0.087830303246120 1.434e-03 3 -0.087762474464168 4.053e-04 4 -0.087759334934683 9.940e-05 5 -0.087757231032631 2.910e-05 6 -0.087757245331110 7.981e-06 7 -0.087757291079839 2.439e-06 8 -0.087757318340702 5.154e-07 9 -0.087757319201879 8.143e-08 Largest LIA Amplitudes: 1 1 0.0169576650 1 0 -0.0164802703 2 21 -0.0091876414 3 36 -0.0091876414 2 22 -0.0075783502 3 37 -0.0075783502 1 2 0.0074922891 2 24 -0.0036264702 3 39 -0.0036264702 2 25 -0.0021496760 Largest Lia Amplitudes: 1 0 0.0258637531 1 1 -0.0129023154 1 3 0.0022208102 1 4 0.0008457145 0 2 0.0005220319 0 1 0.0005020274 0 3 0.0004304827 0 0 -0.0003377518 0 4 0.0002891334 1 2 0.0001987823 Largest LIJAB Amplitudes: 3 2 38 23 -0.0176002554 3 2 37 22 -0.0175620822 3 2 37 23 -0.0167464051 3 2 38 22 -0.0167464051 3 2 38 24 0.0112226707 3 2 39 23 0.0112226707 2 1 23 1 -0.0109397761 3 1 38 1 -0.0109397761 2 1 22 1 -0.0107268573 3 1 37 1 -0.0107268573 Largest Lijab Amplitudes: 1 0 35 26 0.0017089315 1 0 50 41 0.0017089315 1 0 35 25 -0.0016395331 1 0 50 40 -0.0016395331 1 0 35 27 -0.0011304344 1 0 50 42 -0.0011304344 1 0 35 24 -0.0010889262 1 0 50 39 -0.0010889262 1 0 57 54 -0.0009144321 1 0 57 51 -0.0009086258 Largest LIjAb Amplitudes: 1 1 51 51 -0.0707662654 1 1 52 51 -0.0537774259 1 1 51 52 -0.0531354739 1 1 52 52 -0.0405737452 1 1 53 51 -0.0375858832 1 1 51 53 -0.0361777724 1 1 53 52 -0.0287220719 1 1 52 53 -0.0279821597 1 1 53 53 -0.0205299048 1 1 22 35 -0.0199919973 Iterations converged. Overlap = 0.96467161822 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = ROHF Dertype = 0 Tolerance = 1.0e-12 Cache Level = 2 AO Basis = No OPDM Only = Yes Relax OPDM = No Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 0.000000000000000 SCF energy (wfn) = -37.703628405594074 Reference energy (file100) = -37.703628405594110 CCSD energy (CC_INFO) = -0.090422201670128 Total CCSD energy (CC_INFO) = -37.794050607264239 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ag 0.0000000000 1.00000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the CCSD 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 L = 2. Multiply by 1.3450342976 to convert [e a0^2] to [Debye ang] Quadrupole XX : -3.6900977 0.0000000 -3.6900977 Quadrupole XY : 0.0000000 0.0000000 0.0000000 Quadrupole XZ : 0.0000000 0.0000000 0.0000000 Quadrupole YY : -5.1964334 0.0000000 -5.1964334 Quadrupole YZ : 0.0000000 0.0000000 0.0000000 Quadrupole ZZ : -5.1964334 0.0000000 -5.1964334 Traceless XX : 1.0042238 0.0000000 1.0042238 Traceless YY : -0.5021119 0.0000000 -0.5021119 Traceless ZZ : -0.5021119 0.0000000 -0.5021119 ------------------------------------------------------------------------------------ Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 4.00000 2.00000 2.00000 0.00000 Total alpha = 4.00000, Total beta = 2.00000, Total charge = 0.00000 Natural Orbital Occupations: Alpha Occupations: HONO-2 : 1B1u 0.994 HONO-1 : 1B2u 0.994 HONO-0 : 2 Ag 0.976 LUNO+0 : 1B3u 0.019 LUNO+1 : 2B2u 0.006 LUNO+2 : 2B1u 0.006 LUNO+3 : 3 Ag 0.004 Beta Occupations: HONO-1 : 1 Ag 0.999 HONO-0 : 2 Ag 0.971 LUNO+0 : 1B3u 0.019 LUNO+1 : 3 Ag 0.005 LUNO+2 : 1B2u 0.002 LUNO+3 : 1B1u 0.002 Total Occupations: HONO-1 : 1 Ag 1.998 HONO-0 : 2 Ag 1.945 LUNO+0 : 1B1u 0.995 LUNO+1 : 1B2u 0.995 LUNO+2 : 1B3u 0.039 LUNO+3 : 3 Ag 0.011 Constructing a MoldenWriter and then calling write instead of using `wfn.write_molden(name)` is both buggy and deprecated, and as soon as 1.5 it will stop working. Psi4 stopped on: Tuesday, 12 August 2025 11:30PM Psi4 wall time for execution: 0:00:04.13 *** Psi4 exiting successfully. Buy a developer a beer!