----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1a2.dev96 Git: Rev {master} b795770 dirty J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012) (doi: 10.1002/wcms.93) Additional Contributions by A. E. DePrince, U. Bozkaya, A. Yu. Sokolov, D. G. A. Smith, R. Di Remigio, R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, and B. P. Pritchard ----------------------------------------------------------------------- Psi4 started on: Thursday, 05 January 2017 08:44AM Process ID: 14360 PSIDATADIR: /share/apps/psi4/broadwell/share/psi4 Memory: 500.0 MiB Threads: 2 ==> Input File <== -------------------------------------------------------------------------- #! Sample memory 450 mb molecule CO { 0 1 C O 1 r r=1.6 } set { reference rhf basis cc-pvdz maxiter 150 docc [5,0,1,1] frozen_docc [2,0,0,0] units angstrom MOM_START 10 SCF_TYPE PK RUN_CCTRANSORT false } energy('scf') energy('ccsd(t)') energy('bccd(t)') -------------------------------------------------------------------------- Memory set to 450.000 MiB by Python script. *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:26 2017 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 2 Threads, 450 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C_inf_v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.000000000000 -0.914161151733 12.000000000000 O 0.000000000000 0.000000000000 0.685838848267 15.994914619560 Running in c2v symmetry. Rotational constants: A = ************ B = 0.96045 C = 0.96045 [cm^-1] Rotational constants: A = ************ B = 28793.41692 C = 28793.41692 [MHz] Nuclear repulsion = 15.875316257699996 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM enabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: file /share/apps/psi4/broadwell/share/psi4/basis/cc-pvdz.gbs Number of shells: 12 Number of basis function: 28 Number of Cartesian functions: 30 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A1 14 14 5 5 5 0 A2 2 2 0 0 0 0 B1 6 6 1 1 1 0 B2 6 6 1 1 1 0 ------------------------------------------------------- Total 28 28 7 7 7 0 ------------------------------------------------------- ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 12 Number of primitives: 44 Number of atomic orbitals: 30 Number of basis functions: 28 Integral cutoff 1.00e-12 Number of threads: 2 Performing in-core PK Using 165242 doubles for integral storage. We computed 3774 shell quartets total. Whereas there are 3081 unique shell quartets. 22.49 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory (MB): 321 Schwarz Cutoff: 1E-12 OpenMP threads: 2 Minimum eigenvalue in the overlap matrix is 4.1570391137E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -111.87820484531269 -1.11878e+02 4.24983e-02 @RHF iter 1: -112.20460577343144 -3.26401e-01 4.17828e-02 @RHF iter 2: -110.93282335830273 1.27178e+00 1.11479e-01 DIIS @RHF iter 3: -112.48517520601905 -1.55235e+00 4.99784e-03 DIIS @RHF iter 4: -112.49169337613264 -6.51817e-03 1.85653e-03 DIIS @RHF iter 5: -112.49387088957124 -2.17751e-03 1.46125e-03 DIIS @RHF iter 6: -112.49510227379716 -1.23138e-03 8.74809e-04 DIIS @RHF iter 7: -112.49577789719226 -6.75623e-04 2.63540e-04 DIIS @RHF iter 8: -112.49583086369094 -5.29665e-05 1.47890e-04 DIIS @RHF iter 9: -112.49586179788903 -3.09342e-05 1.04886e-04 DIIS @RHF iter 10: -112.49588031234101 -1.85145e-05 1.58277e-05 DIIS/MOM @RHF iter 11: -112.49588063200426 -3.19663e-07 3.68366e-06 DIIS/MOM @RHF iter 12: -112.49588065247350 -2.04692e-08 6.92107e-07 DIIS/MOM ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A1 -20.644561 2A1 -11.514801 3A1 -1.273246 4A1 -0.797756 5A1 -0.520507 1B2 -0.488304 1B1 -0.488303 Virtual: 2B1 0.009711 2B2 0.009712 6A1 0.235585 7A1 0.611854 3B1 0.649160 3B2 0.649161 8A1 0.695207 4B2 1.200845 4B1 1.200845 9A1 1.219761 10A1 1.314695 1A2 1.314695 5B2 1.425125 5B1 1.425125 11A1 1.692739 12A1 1.981152 13A1 2.959889 2A2 2.959889 6B1 3.086397 6B2 3.086397 14A1 3.393513 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 5, 0, 1, 1 ] Energy converged. @RHF Final Energy: -112.49588065247350 => Energetics <= Nuclear Repulsion Energy = 15.8753162576999962 One-Electron Energy = -185.2874164981339788 Two-Electron Energy = 56.9162195879604695 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -112.4958806524735024 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: 0.0033 Electronic Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: -0.9913 Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: -0.9880 Total: 0.9880 Dipole Moment: (Debye) X: 0.0000 Y: 0.0000 Z: -2.5113 Total: 2.5113 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:28 2017 Module time: user time = 0.36 seconds = 0.01 minutes system time = 0.02 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 0.36 seconds = 0.01 minutes system time = 0.02 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 2 Threads, 450 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C_inf_v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.000000000000 -0.914161151733 12.000000000000 O 0.000000000000 0.000000000000 0.685838848267 15.994914619560 Running in c2v symmetry. Rotational constants: A = ************ B = 0.96045 C = 0.96045 [cm^-1] Rotational constants: A = ************ B = 28793.41692 C = 28793.41692 [MHz] Nuclear repulsion = 15.875316257699996 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM enabled. 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: file /share/apps/psi4/broadwell/share/psi4/basis/cc-pvdz.gbs Number of shells: 12 Number of basis function: 28 Number of Cartesian functions: 30 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A1 14 14 5 5 5 0 A2 2 2 0 0 0 0 B1 6 6 1 1 1 0 B2 6 6 1 1 1 0 ------------------------------------------------------- Total 28 28 7 7 7 0 ------------------------------------------------------- ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 12 Number of primitives: 44 Number of atomic orbitals: 30 Number of basis functions: 28 Integral cutoff 1.00e-12 Number of threads: 2 Performing in-core PK Using 165242 doubles for integral storage. We computed 3774 shell quartets total. Whereas there are 3081 unique shell quartets. 22.49 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory (MB): 321 Schwarz Cutoff: 1E-12 OpenMP threads: 2 Minimum eigenvalue in the overlap matrix is 4.1570391137E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -111.87820484531269 -1.11878e+02 4.24983e-02 @RHF iter 1: -112.20460577343144 -3.26401e-01 4.17828e-02 @RHF iter 2: -110.93282335830273 1.27178e+00 1.11479e-01 DIIS @RHF iter 3: -112.48517520601905 -1.55235e+00 4.99784e-03 DIIS @RHF iter 4: -112.49169337613264 -6.51817e-03 1.85653e-03 DIIS @RHF iter 5: -112.49387088957124 -2.17751e-03 1.46125e-03 DIIS @RHF iter 6: -112.49510227379716 -1.23138e-03 8.74809e-04 DIIS @RHF iter 7: -112.49577789719226 -6.75623e-04 2.63540e-04 DIIS @RHF iter 8: -112.49583086369094 -5.29665e-05 1.47890e-04 DIIS @RHF iter 9: -112.49586179788903 -3.09342e-05 1.04886e-04 DIIS @RHF iter 10: -112.49588031234101 -1.85145e-05 1.58277e-05 DIIS/MOM @RHF iter 11: -112.49588063200426 -3.19663e-07 3.68366e-06 DIIS/MOM @RHF iter 12: -112.49588065247350 -2.04692e-08 6.92107e-07 DIIS/MOM @RHF iter 13: -112.49588065257113 -9.76286e-11 5.17446e-08 DIIS/MOM @RHF iter 14: -112.49588065257228 -1.15108e-12 1.37259e-08 DIIS/MOM @RHF iter 15: -112.49588065257232 -4.26326e-14 6.15783e-10 DIIS/MOM ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A1 -20.644561 2A1 -11.514801 3A1 -1.273246 4A1 -0.797756 5A1 -0.520507 1B2 -0.488304 1B1 -0.488304 Virtual: 2B1 0.009712 2B2 0.009712 6A1 0.235585 7A1 0.611854 3B1 0.649160 3B2 0.649160 8A1 0.695207 4B2 1.200845 4B1 1.200845 9A1 1.219761 10A1 1.314695 1A2 1.314695 5B2 1.425125 5B1 1.425125 11A1 1.692739 12A1 1.981152 13A1 2.959890 2A2 2.959890 6B1 3.086397 6B2 3.086397 14A1 3.393513 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 5, 0, 1, 1 ] Energy converged. @RHF Final Energy: -112.49588065257232 => Energetics <= Nuclear Repulsion Energy = 15.8753162576999962 One-Electron Energy = -185.2874349420811768 Two-Electron Energy = 56.9162380318088381 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -112.4958806525723389 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: 0.0033 Electronic Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: -0.9913 Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: -0.9880 Total: 0.9880 Dipole Moment: (Debye) X: 0.0000 Y: 0.0000 Z: -2.5113 Total: 2.5113 MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of atoms: 2 Number of AO shells: 12 Number of SO shells: 12 Number of primitives: 44 Number of atomic orbitals: 30 Number of basis functions: 28 Number of irreps: 4 Integral cutoff 0.00e+00 Number of functions per irrep: [ 14 2 6 6 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 21245 non-zero two-electron integrals. Stored in file 33. *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:28 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = CCSD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = Yes Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411471 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:29 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 0.75 seconds = 0.01 minutes system time = 0.05 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:29 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.80010924628763 Two-electron (AA) energy = 8.76185281057630 Two-electron (BB) energy = 8.76185281057630 Two-electron (AB) energy = 13.07008468885042 Two-electron energy = 21.83193749942672 Frozen-core energy (transqt) = -99.40302516341147 Reference energy = -112.49588065257240 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:30 2017 Module time: user time = 0.03 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 0.78 seconds = 0.01 minutes system time = 0.06 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:30 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.495880652572325 Reference energy (file100) = -112.495880652572396 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 MP2 correlation energy -0.3675350747768509 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.367535074776851 0.000e+00 0.000000 0.000000 0.000000 0.190668 1 -0.294739965204895 2.437e-01 0.066155 0.145902 0.145902 0.163418 2 -0.343901561774043 2.018e-01 0.046361 0.099510 0.099510 0.186144 3 -0.354826150872417 5.526e-02 0.063586 0.136955 0.136955 0.204726 4 -0.355445521417682 2.089e-02 0.074155 0.158000 0.158000 0.215077 5 -0.356944527766523 8.720e-03 0.077970 0.165059 0.165059 0.220806 6 -0.356825287301847 2.751e-03 0.078480 0.166096 0.166096 0.220533 7 -0.356681990222883 1.019e-03 0.078689 0.166553 0.166553 0.220320 8 -0.356703834943803 1.896e-04 0.078757 0.166691 0.166691 0.220344 9 -0.356699342201634 7.041e-05 0.078761 0.166700 0.166700 0.220320 10 -0.356694291560661 2.704e-05 0.078767 0.166712 0.166712 0.220314 11 -0.356693175909697 8.416e-06 0.078766 0.166710 0.166710 0.220313 12 -0.356693698264673 1.732e-06 0.078766 0.166711 0.166711 0.220313 13 -0.356693525124098 8.155e-07 0.078767 0.166711 0.166711 0.220313 14 -0.356693514455538 3.140e-07 0.078766 0.166711 0.166711 0.220313 15 -0.356693524202287 1.107e-07 0.078766 0.166711 0.166711 0.220313 16 -0.356693512885959 3.440e-08 0.078766 0.166711 0.166711 0.220313 Iterations converged. Largest TIA Amplitudes: 4 16 0.1622826302 3 11 0.1622826244 2 0 0.0686261890 4 17 0.0326201582 3 12 0.0326201581 2 5 -0.0219482545 3 13 0.0179018335 4 18 0.0179018324 2 3 -0.0173140229 2 1 -0.0172366268 Largest TIjAb Amplitudes: 4 4 16 16 -0.1281727741 3 3 11 11 -0.1281727734 3 4 11 16 -0.0802153395 4 3 16 11 -0.0802153395 2 2 0 0 -0.0747824397 1 1 11 11 -0.0632438421 1 1 16 16 -0.0632438420 2 4 0 16 0.0612398081 4 2 16 0 0.0612398081 2 3 0 11 0.0612398079 SCF energy (wfn) = -112.495880652572325 Reference energy (file100) = -112.495880652572396 Opposite-spin MP2 correlation energy = -0.266407654237547 Same-spin MP2 correlation energy = -0.101127420539304 MP2 correlation energy = -0.367535074776851 * MP2 total energy = -112.863415727349249 Opposite-spin CCSD correlation energy = -0.280376647331951 Same-spin CCSD correlation energy = -0.076316865859632 CCSD correlation energy = -0.356693512885959 * CCSD total energy = -112.852574165458350 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:33 2017 Module time: user time = 0.25 seconds = 0.00 minutes system time = 0.18 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1.03 seconds = 0.02 minutes system time = 0.24 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:33 2017 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.495880652572325 Reference energy (file100) = -112.495880652572396 CCSD energy (file100) = -0.356693512885959 Total CCSD energy (file100) = -112.852574165458350 Number of ijk index combinations: 35 Memory available in words : 56250000 ~Words needed per explicit thread: 2916 Number of threads for explicit ijk threading: 2 (T) energy = -0.033263988442435 * CCSD(T) total energy = -112.885838153900792 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:33 2017 Module time: user time = 0.03 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.06 seconds = 0.02 minutes system time = 0.25 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 2 Threads, 450 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C_inf_v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.000000000000 -0.914161151733 12.000000000000 O 0.000000000000 0.000000000000 0.685838848267 15.994914619560 Running in c2v symmetry. Rotational constants: A = ************ B = 0.96045 C = 0.96045 [cm^-1] Rotational constants: A = ************ B = 28793.41692 C = 28793.41692 [MHz] Nuclear repulsion = 15.875316257699996 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM enabled. 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: file /share/apps/psi4/broadwell/share/psi4/basis/cc-pvdz.gbs Number of shells: 12 Number of basis function: 28 Number of Cartesian functions: 30 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A1 14 14 5 5 5 0 A2 2 2 0 0 0 0 B1 6 6 1 1 1 0 B2 6 6 1 1 1 0 ------------------------------------------------------- Total 28 28 7 7 7 0 ------------------------------------------------------- ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 12 Number of primitives: 44 Number of atomic orbitals: 30 Number of basis functions: 28 Integral cutoff 1.00e-12 Number of threads: 2 Performing in-core PK Using 165242 doubles for integral storage. We computed 3774 shell quartets total. Whereas there are 3081 unique shell quartets. 22.49 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory (MB): 321 Schwarz Cutoff: 1E-12 OpenMP threads: 2 Minimum eigenvalue in the overlap matrix is 4.1570391137E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -111.87820484531269 -1.11878e+02 4.24983e-02 @RHF iter 1: -112.20460577343144 -3.26401e-01 4.17828e-02 @RHF iter 2: -110.93282335830273 1.27178e+00 1.11479e-01 DIIS @RHF iter 3: -112.48517520601905 -1.55235e+00 4.99784e-03 DIIS @RHF iter 4: -112.49169337613264 -6.51817e-03 1.85653e-03 DIIS @RHF iter 5: -112.49387088957124 -2.17751e-03 1.46125e-03 DIIS @RHF iter 6: -112.49510227379716 -1.23138e-03 8.74809e-04 DIIS @RHF iter 7: -112.49577789719226 -6.75623e-04 2.63540e-04 DIIS @RHF iter 8: -112.49583086369094 -5.29665e-05 1.47890e-04 DIIS @RHF iter 9: -112.49586179788903 -3.09342e-05 1.04886e-04 DIIS @RHF iter 10: -112.49588031234101 -1.85145e-05 1.58277e-05 DIIS/MOM @RHF iter 11: -112.49588063200426 -3.19663e-07 3.68366e-06 DIIS/MOM @RHF iter 12: -112.49588065247350 -2.04692e-08 6.92107e-07 DIIS/MOM @RHF iter 13: -112.49588065257113 -9.76286e-11 5.17446e-08 DIIS/MOM @RHF iter 14: -112.49588065257228 -1.15108e-12 1.37259e-08 DIIS/MOM @RHF iter 15: -112.49588065257232 -4.26326e-14 6.15783e-10 DIIS/MOM ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A1 -20.644561 2A1 -11.514801 3A1 -1.273246 4A1 -0.797756 5A1 -0.520507 1B2 -0.488304 1B1 -0.488304 Virtual: 2B1 0.009712 2B2 0.009712 6A1 0.235585 7A1 0.611854 3B1 0.649160 3B2 0.649160 8A1 0.695207 4B2 1.200845 4B1 1.200845 9A1 1.219761 10A1 1.314695 1A2 1.314695 5B2 1.425125 5B1 1.425125 11A1 1.692739 12A1 1.981152 13A1 2.959890 2A2 2.959890 6B1 3.086397 6B2 3.086397 14A1 3.393513 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 5, 0, 1, 1 ] Energy converged. @RHF Final Energy: -112.49588065257232 => Energetics <= Nuclear Repulsion Energy = 15.8753162576999962 One-Electron Energy = -185.2874349420811768 Two-Electron Energy = 56.9162380318088381 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -112.4958806525723389 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: 0.0033 Electronic Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: -0.9913 Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: -0.9880 Total: 0.9880 Dipole Moment: (Debye) X: 0.0000 Y: 0.0000 Z: -2.5113 Total: 2.5113 MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of atoms: 2 Number of AO shells: 12 Number of SO shells: 12 Number of primitives: 44 Number of atomic orbitals: 30 Number of basis functions: 28 Number of irreps: 4 Integral cutoff 0.00e+00 Number of functions per irrep: [ 14 2 6 6 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 21245 non-zero two-electron integrals. Stored in file 33. *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:34 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411471 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:34 2017 Module time: user time = 0.00 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.45 seconds = 0.02 minutes system time = 0.26 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:34 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.80010924628763 Two-electron (AA) energy = 8.76185281057630 Two-electron (BB) energy = 8.76185281057630 Two-electron (AB) energy = 13.07008468885042 Two-electron energy = 21.83193749942672 Frozen-core energy (transqt) = -99.40302516341147 Reference energy = -112.49588065257240 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:34 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.02 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.46 seconds = 0.02 minutes system time = 0.28 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:34 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.495880652572325 Reference energy (file100) = -112.495880652572396 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.3675350747768509 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.356693512885959 0.000e+00 0.078766 0.166711 0.166711 0.220313 1 -0.356693516770778 2.208e-08 0.078766 0.166711 0.166711 0.220313 2 -0.356693510875603 1.553e-08 0.078766 0.166711 0.166711 0.220313 Iterations converged. Largest TIA Amplitudes: 4 16 0.1622826242 3 11 0.1622826184 2 0 0.0686261767 4 17 0.0326201570 3 12 0.0326201569 2 5 -0.0219482523 3 13 0.0179018324 4 18 0.0179018313 2 3 -0.0173140221 2 1 -0.0172366228 Largest TIjAb Amplitudes: 4 4 16 16 -0.1281727734 3 3 11 11 -0.1281727727 3 4 11 16 -0.0802153388 4 3 16 11 -0.0802153388 2 2 0 0 -0.0747824360 1 1 11 11 -0.0632438396 1 1 16 16 -0.0632438395 2 4 0 16 0.0612398058 4 2 16 0 0.0612398058 2 3 0 11 0.0612398056 SCF energy (wfn) = -112.495880652572325 Reference energy (file100) = -112.495880652572396 Opposite-spin MP2 correlation energy = -0.266407654237547 Same-spin MP2 correlation energy = -0.101127420539304 MP2 correlation energy = -0.367535074776851 * MP2 total energy = -112.863415727349249 Opposite-spin CCSD correlation energy = -0.280376645880975 Same-spin CCSD correlation energy = -0.076316865300253 CCSD correlation energy = -0.356693510875603 * CCSD total energy = -112.852574163447997 Rotating orbitals. Maximum T1 = 0.162282624235 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:34 2017 Module time: user time = 0.03 seconds = 0.00 minutes system time = 0.03 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.49 seconds = 0.02 minutes system time = 0.31 seconds = 0.01 minutes total time = 8 seconds = 0.13 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:34 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.85257416344800 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411101 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:34 2017 Module time: user time = 0.00 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.49 seconds = 0.02 minutes system time = 0.32 seconds = 0.01 minutes total time = 8 seconds = 0.13 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:34 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.39858133073833 Two-electron (AA) energy = 8.65906439633076 Two-electron (BB) energy = 8.65906439633076 Two-electron (AB) energy = 12.83214743849234 Two-electron energy = 21.49121183482310 Frozen-core energy (transqt) = -99.40302516341110 Reference energy = -112.43507840162634 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:35 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1.51 seconds = 0.03 minutes system time = 0.33 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:35 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.852574163447997 Reference energy (file100) = -112.435078401626342 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.5806084796542124 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.305991685369030 0.000e+00 0.078766 0.166711 0.166711 0.220313 1 -0.456986547586165 3.855e-01 0.058711 0.138191 0.138191 0.250483 2 -0.395478076325397 2.346e-01 0.023345 0.071221 0.071221 0.215456 3 -0.407879068018692 4.970e-02 0.024038 0.059642 0.059642 0.215999 4 -0.406226994581013 1.765e-02 0.024887 0.048653 0.048653 0.211109 5 -0.407809494348217 9.422e-03 0.026672 0.053306 0.053306 0.208242 6 -0.407360858580099 3.274e-03 0.027133 0.055501 0.055501 0.206504 7 -0.407383784173348 1.037e-03 0.027193 0.055860 0.055860 0.206039 8 -0.407277379003125 4.059e-04 0.027238 0.056014 0.056014 0.205764 9 -0.407298963195503 1.143e-04 0.027256 0.056062 0.056062 0.205717 10 -0.407287704495072 3.503e-05 0.027259 0.056073 0.056073 0.205699 11 -0.407289131398030 7.792e-06 0.027259 0.056072 0.056072 0.205700 12 -0.407288898870493 2.332e-06 0.027259 0.056072 0.056072 0.205699 13 -0.407288976387853 6.047e-07 0.027259 0.056072 0.056072 0.205700 14 -0.407288954660702 2.069e-07 0.027259 0.056072 0.056072 0.205699 15 -0.407288960478833 7.644e-08 0.027259 0.056072 0.056072 0.205699 Iterations converged. Largest TIA Amplitudes: 4 16 -0.0552903108 3 11 -0.0552903085 2 0 0.0259643298 1 0 -0.0142152457 2 1 -0.0112868137 1 1 0.0087612242 3 12 -0.0078650573 4 17 -0.0078650569 4 18 0.0048663881 3 13 0.0048663871 Largest TIjAb Amplitudes: 4 4 16 16 -0.1203695768 3 3 11 11 -0.1203695762 3 4 11 16 -0.0711259450 4 3 16 11 -0.0711259450 2 2 0 0 -0.0643832021 2 2 11 11 -0.0588121973 2 2 16 16 -0.0588121973 2 4 0 16 0.0444216515 4 2 16 0 0.0444216515 2 3 0 11 0.0444216515 SCF energy (wfn) = -112.852574163447997 Reference energy (file100) = -112.435078401626342 Opposite-spin MP2 correlation energy = -0.335550084811649 Same-spin MP2 correlation energy = -0.135404800637995 MP2 correlation energy = -0.580608479654212 * MP2 total energy = -113.015686881280558 Opposite-spin CCSD correlation energy = -0.300022448771617 Same-spin CCSD correlation energy = -0.076166259440666 CCSD correlation energy = -0.407288960478833 * CCSD total energy = -112.842367362105179 Rotating orbitals. Maximum T1 = 0.055290310758 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:38 2017 Module time: user time = 0.23 seconds = 0.00 minutes system time = 0.20 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1.74 seconds = 0.03 minutes system time = 0.53 seconds = 0.01 minutes total time = 12 seconds = 0.20 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:38 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84236736210518 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411243 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:38 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.76 seconds = 0.03 minutes system time = 0.54 seconds = 0.01 minutes total time = 12 seconds = 0.20 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:38 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.82838544923007 Two-electron (AA) energy = 8.81111679174478 Two-electron (BB) energy = 8.81111679174478 Two-electron (AB) energy = 13.07313184127010 Two-electron energy = 21.88424863301488 Frozen-core energy (transqt) = -99.40302516341124 Reference energy = -112.47184572192644 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:38 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.02 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.78 seconds = 0.03 minutes system time = 0.56 seconds = 0.01 minutes total time = 12 seconds = 0.20 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:38 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.842367362105179 Reference energy (file100) = -112.471845721926442 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4649757082930097 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.362951279196033 0.000e+00 0.027259 0.056072 0.056072 0.205699 1 -0.356239896722789 1.962e-01 0.031178 0.057456 0.057456 0.198658 2 -0.380364892044664 1.202e-01 0.010145 0.022713 0.022713 0.211827 3 -0.372376304199478 3.314e-02 0.013232 0.025163 0.025163 0.208393 4 -0.374060347966028 8.501e-03 0.014787 0.029426 0.029426 0.210950 5 -0.373674855162951 3.508e-03 0.015539 0.032025 0.032025 0.211863 6 -0.373761778884345 1.355e-03 0.015845 0.033108 0.033108 0.212494 7 -0.373761321157274 4.599e-04 0.015931 0.033443 0.033443 0.212697 8 -0.373751090561651 1.954e-04 0.015951 0.033524 0.033524 0.212757 9 -0.373763487025629 7.488e-05 0.015969 0.033579 0.033579 0.212799 10 -0.373761486434741 2.164e-05 0.015972 0.033588 0.033588 0.212804 11 -0.373761211359754 4.688e-06 0.015972 0.033588 0.033588 0.212805 12 -0.373761107259905 1.339e-06 0.015972 0.033588 0.033588 0.212805 13 -0.373761042325521 4.916e-07 0.015972 0.033588 0.033588 0.212805 14 -0.373761014667690 1.518e-07 0.015972 0.033588 0.033588 0.212804 15 -0.373761029222474 3.919e-08 0.015972 0.033588 0.033588 0.212804 Iterations converged. Largest TIA Amplitudes: 3 11 0.0329740825 4 16 0.0329740821 2 0 -0.0140007106 2 1 0.0065389620 3 12 0.0044853879 4 17 0.0044853878 4 18 -0.0044845319 3 13 -0.0044845319 1 0 0.0039418827 1 2 0.0033425520 Largest TIjAb Amplitudes: 4 4 16 16 -0.1269171230 3 3 11 11 -0.1269171229 3 4 11 16 -0.0754695616 4 3 16 11 -0.0754695616 2 2 0 0 -0.0687156859 1 1 11 11 -0.0553632949 1 1 16 16 -0.0553632949 2 4 0 16 0.0512405232 4 2 16 0 0.0512405232 2 3 0 11 0.0512405232 SCF energy (wfn) = -112.842367362105179 Reference energy (file100) = -112.471845721926442 Opposite-spin MP2 correlation energy = -0.319861070238314 Same-spin MP2 correlation energy = -0.127968739621082 MP2 correlation energy = -0.464975708293010 * MP2 total energy = -112.936821430219453 Opposite-spin CCSD correlation energy = -0.299931503303486 Same-spin CCSD correlation energy = -0.077130057950541 CCSD correlation energy = -0.373761029222474 * CCSD total energy = -112.845606751148921 Rotating orbitals. Maximum T1 = 0.032974082506 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:41 2017 Module time: user time = 0.26 seconds = 0.00 minutes system time = 0.17 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2.04 seconds = 0.03 minutes system time = 0.73 seconds = 0.01 minutes total time = 15 seconds = 0.25 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:41 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84560675114892 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411073 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:41 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.05 seconds = 0.03 minutes system time = 0.74 seconds = 0.01 minutes total time = 15 seconds = 0.25 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:41 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.56309506755608 Two-electron (AA) energy = 8.71441147138135 Two-electron (BB) energy = 8.71441147138135 Two-electron (AB) energy = 12.91962373959960 Two-electron energy = 21.63403521098096 Frozen-core energy (transqt) = -99.40302516341107 Reference energy = -112.45676876228620 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:41 2017 Module time: user time = 0.03 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.08 seconds = 0.03 minutes system time = 0.75 seconds = 0.01 minutes total time = 15 seconds = 0.25 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:41 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.845606751148921 Reference energy (file100) = -112.456768762286202 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.5147263290443091 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.368855175621081 0.000e+00 0.015972 0.033588 0.033588 0.212804 1 -0.399560798481273 1.235e-01 0.020571 0.038132 0.038132 0.217502 2 -0.383068068964351 7.770e-02 0.006771 0.014130 0.014130 0.208881 3 -0.387514122594463 1.400e-02 0.008330 0.016023 0.016023 0.210467 4 -0.386532760088281 3.878e-03 0.008792 0.017488 0.017488 0.209172 5 -0.386817901059938 1.863e-03 0.009193 0.018925 0.018925 0.208728 6 -0.386776841473771 7.188e-04 0.009374 0.019581 0.019581 0.208381 7 -0.386793431168034 2.353e-04 0.009414 0.019732 0.019732 0.208286 8 -0.386782985041964 9.116e-05 0.009435 0.019804 0.019804 0.208231 9 -0.386783646563680 2.738e-05 0.009438 0.019813 0.019813 0.208221 10 -0.386783276628955 8.829e-06 0.009439 0.019817 0.019817 0.208218 11 -0.386783277545388 2.379e-06 0.009439 0.019817 0.019817 0.208218 12 -0.386783459318177 8.775e-07 0.009439 0.019817 0.019817 0.208218 13 -0.386783411454920 3.683e-07 0.009439 0.019817 0.019817 0.208218 14 -0.386783450245557 1.270e-07 0.009439 0.019817 0.019817 0.208218 15 -0.386783438460452 2.663e-08 0.009439 0.019817 0.019817 0.208218 Iterations converged. Largest TIA Amplitudes: 4 16 -0.0194441138 3 11 -0.0194441137 2 0 0.0080397990 2 1 -0.0036418927 1 0 -0.0034644847 4 17 -0.0028231527 3 12 -0.0028231527 3 13 0.0025582375 4 18 0.0025582375 1 1 0.0019228209 Largest TIjAb Amplitudes: 4 4 16 16 -0.1228351182 3 3 11 11 -0.1228351181 3 4 11 16 -0.0727303419 4 3 16 11 -0.0727303419 2 2 0 0 -0.0664087798 2 2 11 11 -0.0533395222 2 2 16 16 -0.0533395222 1 1 11 11 -0.0475593099 1 1 16 16 -0.0475593099 2 3 0 11 0.0472550280 SCF energy (wfn) = -112.845606751148921 Reference energy (file100) = -112.456768762286202 Opposite-spin MP2 correlation energy = -0.328550215940244 Same-spin MP2 correlation energy = -0.132125588436274 MP2 correlation energy = -0.514726329044309 * MP2 total energy = -112.971495091330510 Opposite-spin CCSD correlation energy = -0.302073987995246 Same-spin CCSD correlation energy = -0.077725805694990 CCSD correlation energy = -0.386783438460452 * CCSD total energy = -112.843552200746657 Rotating orbitals. Maximum T1 = 0.019444113796 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:44 2017 Module time: user time = 0.25 seconds = 0.00 minutes system time = 0.18 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2.33 seconds = 0.04 minutes system time = 0.93 seconds = 0.02 minutes total time = 18 seconds = 0.30 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:44 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84355220074666 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163410959 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:44 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.34 seconds = 0.04 minutes system time = 0.94 seconds = 0.02 minutes total time = 18 seconds = 0.30 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:44 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.72309364625431 Two-electron (AA) energy = 8.77211182195160 Two-electron (BB) energy = 8.77211182195160 Two-electron (AB) energy = 13.01102260572937 Two-electron energy = 21.78313442768097 Frozen-core energy (transqt) = -99.40302516341096 Reference energy = -112.46766812428430 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:44 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.03 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.35 seconds = 0.04 minutes system time = 0.97 seconds = 0.02 minutes total time = 18 seconds = 0.30 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:44 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.843552200746657 Reference energy (file100) = -112.467668124284302 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4795815457697354 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.378617711873342 0.000e+00 0.009439 0.019817 0.019817 0.208218 1 -0.370348252613536 7.099e-02 0.011552 0.021306 0.021306 0.205653 2 -0.379353015125754 4.418e-02 0.003752 0.008239 0.008239 0.210394 3 -0.376515807877778 1.011e-02 0.004749 0.009032 0.009032 0.209250 4 -0.377126477661517 2.612e-03 0.005144 0.010195 0.010195 0.210089 5 -0.376983258830161 1.183e-03 0.005409 0.011134 0.011134 0.210404 6 -0.377009607822589 4.325e-04 0.005508 0.011494 0.011494 0.210608 7 -0.377007093874279 1.454e-04 0.005533 0.011593 0.011593 0.210670 8 -0.377006437548338 6.068e-05 0.005542 0.011625 0.011625 0.210695 9 -0.377009937551389 2.138e-05 0.005546 0.011639 0.011639 0.210707 10 -0.377009203085514 6.386e-06 0.005547 0.011641 0.011641 0.210708 11 -0.377009205913778 1.525e-06 0.005547 0.011641 0.011641 0.210708 12 -0.377009121579080 5.659e-07 0.005547 0.011641 0.011641 0.210708 13 -0.377009128954581 2.034e-07 0.005547 0.011641 0.011641 0.210708 14 -0.377009088396391 9.253e-08 0.005547 0.011641 0.011641 0.210708 Iterations converged. Largest TIA Amplitudes: 3 11 0.0114206429 4 16 0.0114206429 2 0 -0.0048685823 2 1 0.0022337648 1 0 0.0016246865 3 13 -0.0016122072 4 18 -0.0016122072 3 12 0.0015508712 4 17 0.0015508712 0 0 -0.0011546105 Largest TIjAb Amplitudes: 4 4 16 16 -0.1250715610 3 3 11 11 -0.1250715610 3 4 11 16 -0.0742301514 4 3 16 11 -0.0742301514 2 2 0 0 -0.0678928822 1 1 11 11 -0.0522447267 1 1 16 16 -0.0522447267 2 3 0 11 0.0496610694 3 2 11 0 0.0496610694 2 4 0 16 0.0496610694 SCF energy (wfn) = -112.843552200746657 Reference energy (file100) = -112.467668124284302 Opposite-spin MP2 correlation energy = -0.323394431374791 Same-spin MP2 correlation energy = -0.129671362907404 MP2 correlation energy = -0.479581545769735 * MP2 total energy = -112.947249670054035 Opposite-spin CCSD correlation energy = -0.301542394729922 Same-spin CCSD correlation energy = -0.077767321792487 CCSD correlation energy = -0.377009088396391 * CCSD total energy = -112.844677212680693 Rotating orbitals. Maximum T1 = 0.011420642926 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:47 2017 Module time: user time = 0.23 seconds = 0.00 minutes system time = 0.16 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2.58 seconds = 0.04 minutes system time = 1.13 seconds = 0.02 minutes total time = 21 seconds = 0.35 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:47 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84467721268069 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163410916 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:47 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.60 seconds = 0.04 minutes system time = 1.14 seconds = 0.02 minutes total time = 21 seconds = 0.35 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:47 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.62887603560948 Two-electron (AA) energy = 8.73784092224911 Two-electron (BB) energy = 8.73784092224911 Two-electron (AB) energy = 12.95672410278866 Two-electron energy = 21.69456502503777 Frozen-core energy (transqt) = -99.40302516341092 Reference energy = -112.46201991628263 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:47 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.02 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.62 seconds = 0.04 minutes system time = 1.16 seconds = 0.02 minutes total time = 21 seconds = 0.35 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:47 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844677212680693 Reference energy (file100) = -112.462019916282628 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4980834246666672 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.377936373689401 0.000e+00 0.005547 0.011641 0.011641 0.210708 1 -0.386199818013240 4.264e-02 0.007040 0.013048 0.013048 0.212268 2 -0.380627096164521 2.671e-02 0.002296 0.004849 0.004849 0.209363 3 -0.382246865476641 5.295e-03 0.002865 0.005502 0.005502 0.209975 4 -0.381893385391742 1.409e-03 0.003049 0.006063 0.006063 0.209509 5 -0.381983803492316 6.580e-04 0.003196 0.006584 0.006584 0.209340 6 -0.381969147861609 2.446e-04 0.003255 0.006798 0.006798 0.209223 7 -0.381972869399471 8.076e-05 0.003268 0.006850 0.006850 0.209190 8 -0.381971079709369 3.249e-05 0.003275 0.006873 0.006873 0.209173 9 -0.381970191994082 1.019e-05 0.003276 0.006877 0.006877 0.209168 10 -0.381970465440341 3.306e-06 0.003277 0.006879 0.006879 0.209167 11 -0.381970403361466 9.015e-07 0.003277 0.006878 0.006878 0.209167 12 -0.381970483258054 3.842e-07 0.003277 0.006879 0.006879 0.209167 13 -0.381970466914587 1.384e-07 0.003277 0.006879 0.006879 0.209167 14 -0.381970490695866 5.330e-08 0.003277 0.006879 0.006879 0.209167 Iterations converged. Largest TIA Amplitudes: 4 16 -0.0067485255 3 11 -0.0067485255 2 0 0.0028279504 2 1 -0.0012853454 1 0 -0.0010997974 3 12 -0.0009482678 4 17 -0.0009482678 3 13 0.0009238191 4 18 0.0009238191 0 0 0.0006639557 Largest TIjAb Amplitudes: 3 3 11 11 -0.1236937482 4 4 16 16 -0.1236937482 3 4 11 16 -0.0733086330 4 3 16 11 -0.0733086330 2 2 0 0 -0.0670652282 2 2 11 11 -0.0513154210 2 2 16 16 -0.0513154210 1 1 11 11 -0.0494918004 1 1 16 16 -0.0494918004 2 3 0 11 0.0482634514 SCF energy (wfn) = -112.844677212680693 Reference energy (file100) = -112.462019916282628 Opposite-spin MP2 correlation energy = -0.326369219385840 Same-spin MP2 correlation energy = -0.131092135651316 MP2 correlation energy = -0.498083424666667 * MP2 total energy = -112.960103340949289 Opposite-spin CCSD correlation energy = -0.302106912600132 Same-spin CCSD correlation energy = -0.077883567774562 CCSD correlation energy = -0.381970490695866 * CCSD total energy = -112.843990406978492 Rotating orbitals. Maximum T1 = 0.006748525451 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:50 2017 Module time: user time = 0.22 seconds = 0.00 minutes system time = 0.17 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2.84 seconds = 0.05 minutes system time = 1.33 seconds = 0.02 minutes total time = 24 seconds = 0.40 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:50 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84399040697849 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163410902 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:50 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.86 seconds = 0.05 minutes system time = 1.34 seconds = 0.02 minutes total time = 24 seconds = 0.40 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:50 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.68463142188558 Two-electron (AA) energy = 8.75802860512721 Two-electron (BB) energy = 8.75802860512721 Two-electron (AB) energy = 12.98870018236592 Two-electron energy = 21.74672878749313 Frozen-core energy (transqt) = -99.40302516341090 Reference energy = -112.46561154010337 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:50 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.03 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.87 seconds = 0.05 minutes system time = 1.37 seconds = 0.02 minutes total time = 24 seconds = 0.40 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:50 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.843990406978492 Reference energy (file100) = -112.465611540103367 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4864283171849534 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.380069986112558 0.000e+00 0.003277 0.006879 0.006879 0.209167 1 -0.376385390118030 2.490e-02 0.004077 0.007538 0.007538 0.208267 2 -0.379583796497977 1.554e-02 0.001324 0.002857 0.002857 0.209941 3 -0.378605598513529 3.352e-03 0.001668 0.003187 0.003187 0.209556 4 -0.378817116777037 8.727e-04 0.001793 0.003558 0.003558 0.209841 5 -0.378766371304461 4.005e-04 0.001883 0.003878 0.003878 0.209947 6 -0.378775278900819 1.465e-04 0.001917 0.004002 0.004002 0.210016 7 -0.378773939759142 4.897e-05 0.001925 0.004034 0.004034 0.210037 8 -0.378774169435584 2.018e-05 0.001929 0.004046 0.004046 0.210046 9 -0.378775161530654 6.803e-06 0.001930 0.004050 0.004050 0.210049 10 -0.378774917358590 2.112e-06 0.001930 0.004051 0.004051 0.210050 11 -0.378774935983479 5.346e-07 0.001930 0.004051 0.004051 0.210050 12 -0.378774898448619 2.151e-07 0.001930 0.004051 0.004051 0.210050 13 -0.378774907024607 7.680e-08 0.001930 0.004051 0.004051 0.210050 Iterations converged. Largest TIA Amplitudes: 3 11 0.0039741286 4 16 0.0039741286 2 0 -0.0016832369 2 1 0.0007690242 1 0 0.0005987395 3 13 -0.0005554560 4 18 -0.0005554560 3 12 0.0005464535 4 17 0.0005464535 0 0 -0.0003981527 Largest TIjAb Amplitudes: 3 3 11 11 -0.1244849195 4 4 16 16 -0.1244849195 3 4 11 16 -0.0738384917 4 3 16 11 -0.0738384917 2 2 0 0 -0.0675700846 1 1 11 11 -0.0511229174 1 1 16 16 -0.0511229174 2 2 11 11 -0.0496250023 2 2 16 16 -0.0496250023 2 3 0 11 0.0490954878 SCF energy (wfn) = -112.843990406978492 Reference energy (file100) = -112.465611540103367 Opposite-spin MP2 correlation energy = -0.324597881233306 Same-spin MP2 correlation energy = -0.130247735799175 MP2 correlation energy = -0.486428317184953 * MP2 total energy = -112.952039857288327 Opposite-spin CCSD correlation energy = -0.301860777246311 Same-spin CCSD correlation energy = -0.077863190268791 CCSD correlation energy = -0.378774907024607 * CCSD total energy = -112.844386447127974 Rotating orbitals. Maximum T1 = 0.003974128629 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:53 2017 Module time: user time = 0.21 seconds = 0.00 minutes system time = 0.17 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3.08 seconds = 0.05 minutes system time = 1.54 seconds = 0.03 minutes total time = 27 seconds = 0.45 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:53 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84438644712797 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163410959 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:53 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.10 seconds = 0.05 minutes system time = 1.55 seconds = 0.03 minutes total time = 27 seconds = 0.45 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:53 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.65180091349499 Two-electron (AA) energy = 8.74610777137438 Two-electron (BB) energy = 8.74610777137438 Two-electron (AB) energy = 12.96981585879741 Two-electron energy = 21.71592363017180 Frozen-core energy (transqt) = -99.40302516341096 Reference energy = -112.46358618903416 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:53 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.02 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.11 seconds = 0.05 minutes system time = 1.57 seconds = 0.03 minutes total time = 27 seconds = 0.45 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:53 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844386447127974 Reference energy (file100) = -112.463586189034160 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4930367728560552 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.379424514974895 0.000e+00 0.001930 0.004051 0.004051 0.210050 1 -0.382009387168137 1.477e-02 0.002431 0.004502 0.004502 0.210587 2 -0.380091893845377 9.241e-03 0.000791 0.001684 0.001684 0.209587 3 -0.380661601046695 1.896e-03 0.000991 0.001900 0.001900 0.209806 4 -0.380537797769695 4.994e-04 0.001059 0.002104 0.002104 0.209641 5 -0.380568510600629 2.315e-04 0.001111 0.002289 0.002289 0.209581 6 -0.380563355610052 8.531e-05 0.001131 0.002362 0.002362 0.209540 7 -0.380564427833824 2.831e-05 0.001136 0.002381 0.002381 0.209528 8 -0.380564017671298 1.151e-05 0.001138 0.002388 0.002388 0.209523 9 -0.380563583447389 3.717e-06 0.001139 0.002390 0.002390 0.209521 10 -0.380563706142399 1.190e-06 0.001139 0.002391 0.002391 0.209521 11 -0.380563687307805 3.159e-07 0.001139 0.002390 0.002390 0.209521 12 -0.380563713193088 1.328e-07 0.001139 0.002391 0.002391 0.209521 13 -0.380563705988542 4.736e-08 0.001139 0.002390 0.002390 0.209521 Iterations converged. Largest TIA Amplitudes: 3 11 -0.0023452310 4 16 -0.0023452310 2 0 0.0009871926 2 1 -0.0004496341 1 0 -0.0003703091 3 12 -0.0003265143 4 17 -0.0003265143 3 13 0.0003240125 4 18 0.0003240125 0 0 0.0002325830 Largest TIjAb Amplitudes: 3 3 11 11 -0.1240110365 4 4 16 16 -0.1240110365 3 4 11 16 -0.0735214080 4 3 16 11 -0.0735214080 2 2 0 0 -0.0672781692 2 2 11 11 -0.0506177984 2 2 16 16 -0.0506177984 1 1 11 11 -0.0501629577 1 1 16 16 -0.0501629577 2 3 0 11 0.0486075111 SCF energy (wfn) = -112.844386447127974 Reference energy (file100) = -112.463586189034160 Opposite-spin MP2 correlation energy = -0.325635548059840 Same-spin MP2 correlation energy = -0.130742957999977 MP2 correlation energy = -0.493036772856055 * MP2 total energy = -112.956622961890218 Opposite-spin CCSD correlation energy = -0.302036266540949 Same-spin CCSD correlation energy = -0.077892142812572 CCSD correlation energy = -0.380563705988542 * CCSD total energy = -112.844149895022696 Rotating orbitals. Maximum T1 = 0.002345230981 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:55 2017 Module time: user time = 0.21 seconds = 0.00 minutes system time = 0.17 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3.32 seconds = 0.06 minutes system time = 1.74 seconds = 0.03 minutes total time = 29 seconds = 0.48 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:55 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84414989502270 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411044 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:55 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.33 seconds = 0.06 minutes system time = 1.74 seconds = 0.03 minutes total time = 29 seconds = 0.48 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:55 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.67117944950380 Two-electron (AA) energy = 8.75313264448803 Two-electron (BB) energy = 8.75313264448803 Two-electron (AB) energy = 12.98094334728595 Two-electron energy = 21.73407599177398 Frozen-core energy (transqt) = -99.40302516341104 Reference energy = -112.46481236344086 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:56 2017 Module time: user time = 0.03 seconds = 0.00 minutes system time = 0.02 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3.36 seconds = 0.06 minutes system time = 1.76 seconds = 0.03 minutes total time = 30 seconds = 0.50 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:56 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844149895022696 Reference energy (file100) = -112.464812363440856 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4890490074761549 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.380016813294257 0.000e+00 0.001139 0.002390 0.002390 0.209521 1 -0.378636156299159 8.681e-03 0.001424 0.002635 0.002635 0.209206 2 -0.379756106226370 5.423e-03 0.000463 0.000993 0.000993 0.209791 3 -0.379417509418291 1.146e-03 0.000582 0.001113 0.001113 0.209659 4 -0.379490861701078 2.996e-04 0.000624 0.001239 0.001239 0.209758 5 -0.379473047607255 1.381e-04 0.000655 0.001349 0.001349 0.209794 6 -0.379476119703085 5.062e-05 0.000667 0.001392 0.001392 0.209818 7 -0.379475588982636 1.687e-05 0.000670 0.001403 0.001403 0.209825 8 -0.379475732365842 6.917e-06 0.000671 0.001407 0.001407 0.209828 9 -0.379476043509248 2.292e-06 0.000671 0.001409 0.001409 0.209829 10 -0.379475962432513 7.210e-07 0.000671 0.001409 0.001409 0.209830 11 -0.379475970990013 1.863e-07 0.000671 0.001409 0.001409 0.209830 12 -0.379475949344240 7.654e-08 0.000671 0.001409 0.001409 0.209830 Iterations converged. Largest TIA Amplitudes: 3 11 0.0013822758 4 16 0.0013822758 2 0 -0.0005840186 2 1 0.0002664945 1 0 0.0002123703 3 13 -0.0001923198 4 18 -0.0001923198 3 12 0.0001910213 4 17 0.0001910213 0 0 -0.0001379280 Largest TIjAb Amplitudes: 3 3 11 11 -0.1242878893 4 4 16 16 -0.1242878893 3 4 11 16 -0.0737067514 4 3 16 11 -0.0737067514 2 2 0 0 -0.0674523556 1 1 11 11 -0.0507298474 1 1 16 16 -0.0507298474 2 2 11 11 -0.0500308052 2 2 16 16 -0.0500308052 2 3 0 11 0.0488962040 SCF energy (wfn) = -112.844149895022696 Reference energy (file100) = -112.464812363440856 Opposite-spin MP2 correlation energy = -0.325021403414172 Same-spin MP2 correlation energy = -0.130450055162581 MP2 correlation energy = -0.489049007476155 * MP2 total energy = -112.953861370917011 Opposite-spin CCSD correlation energy = -0.301943278658274 Same-spin CCSD correlation energy = -0.077880916594268 CCSD correlation energy = -0.379475949344240 * CCSD total energy = -112.844288312785096 Rotating orbitals. Maximum T1 = 0.001382275849 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:58 2017 Module time: user time = 0.19 seconds = 0.00 minutes system time = 0.15 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3.55 seconds = 0.06 minutes system time = 1.91 seconds = 0.03 minutes total time = 32 seconds = 0.53 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:58 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84428831278510 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163410959 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:58 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.56 seconds = 0.06 minutes system time = 1.92 seconds = 0.03 minutes total time = 32 seconds = 0.53 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:58 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.65975872873909 Two-electron (AA) energy = 8.74898850473187 Two-electron (BB) energy = 8.74898850473187 Two-electron (AB) energy = 12.97437866660344 Two-electron energy = 21.72336717133530 Frozen-core energy (transqt) = -99.40302516341096 Reference energy = -112.46410046311475 *** tstop() called on compute-0-7.local at Thu Jan 5 08:44:58 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.58 seconds = 0.06 minutes system time = 1.93 seconds = 0.03 minutes total time = 32 seconds = 0.53 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:44:58 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844288312785096 Reference energy (file100) = -112.464100463114747 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4913686820541425 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.379741468226651 0.000e+00 0.000671 0.001409 0.001409 0.209830 1 -0.380605516070631 5.130e-03 0.000843 0.001561 0.001561 0.210016 2 -0.379941317103333 3.207e-03 0.000274 0.000586 0.000586 0.209669 3 -0.380140092168438 6.661e-04 0.000344 0.000659 0.000659 0.209746 4 -0.380096954671852 1.749e-04 0.000368 0.000731 0.000731 0.209688 5 -0.380107557079540 8.087e-05 0.000386 0.000796 0.000796 0.209667 6 -0.380105757127589 2.973e-05 0.000393 0.000821 0.000821 0.209653 7 -0.380106104749342 9.882e-06 0.000395 0.000828 0.000828 0.209649 8 -0.380105986548662 4.033e-06 0.000396 0.000830 0.000830 0.209647 9 -0.380105821697651 1.316e-06 0.000396 0.000831 0.000831 0.209646 10 -0.380105866776111 4.184e-07 0.000396 0.000831 0.000831 0.209646 11 -0.380105860791114 1.099e-07 0.000396 0.000831 0.000831 0.209646 12 -0.380105874124285 4.582e-08 0.000396 0.000831 0.000831 0.209646 Iterations converged. Largest TIA Amplitudes: 3 11 -0.0008153105 4 16 -0.0008153105 2 0 0.0003437507 2 1 -0.0001566955 1 0 -0.0001273328 3 12 -0.0001131587 4 17 -0.0001131587 3 13 0.0001129780 4 18 0.0001129780 0 0 0.0000810657 Largest TIjAb Amplitudes: 3 3 11 11 -0.1241237623 4 4 16 16 -0.1241237623 3 4 11 16 -0.0735969047 4 3 16 11 -0.0735969047 2 2 0 0 -0.0673503352 1 1 11 11 -0.0503958129 1 1 16 16 -0.0503958129 2 2 11 11 -0.0503764355 2 2 16 16 -0.0503764355 2 3 0 11 0.0487262983 SCF energy (wfn) = -112.844288312785096 Reference energy (file100) = -112.464100463114747 Opposite-spin MP2 correlation energy = -0.325382739682032 Same-spin MP2 correlation energy = -0.130622454793410 MP2 correlation energy = -0.491368682054142 * MP2 total energy = -112.955469145168891 Opposite-spin CCSD correlation energy = -0.302001782055717 Same-spin CCSD correlation energy = -0.077889581822413 CCSD correlation energy = -0.380105874124285 * CCSD total energy = -112.844206337239029 Rotating orbitals. Maximum T1 = 0.000815310505 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:01 2017 Module time: user time = 0.20 seconds = 0.00 minutes system time = 0.16 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3.78 seconds = 0.06 minutes system time = 2.09 seconds = 0.03 minutes total time = 35 seconds = 0.58 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:01 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84420633723903 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411087 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:01 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.79 seconds = 0.06 minutes system time = 2.10 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:01 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.66649558888726 Two-electron (AA) energy = 8.75143165640743 Two-electron (BB) energy = 8.75143165640743 Two-electron (AB) energy = 12.97824872008082 Two-electron energy = 21.72968037648825 Frozen-core energy (transqt) = -99.40302516341109 Reference energy = -112.46452411811011 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:01 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.02 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.81 seconds = 0.06 minutes system time = 2.12 seconds = 0.04 minutes total time = 35 seconds = 0.58 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:01 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844206337239029 Reference energy (file100) = -112.464524118110106 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4899897925886779 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.379929493190151 0.000e+00 0.000396 0.000831 0.000831 0.209646 1 -0.379437336762882 3.021e-03 0.000496 0.000918 0.000918 0.209537 2 -0.379827696265446 1.888e-03 0.000161 0.000345 0.000345 0.209741 3 -0.379710166474878 3.962e-04 0.000203 0.000388 0.000388 0.209695 4 -0.379735645138103 1.037e-04 0.000217 0.000431 0.000431 0.209729 5 -0.379729428534574 4.787e-05 0.000228 0.000469 0.000469 0.209742 6 -0.379730493876965 1.757e-05 0.000232 0.000484 0.000484 0.209750 7 -0.379730301063591 5.849e-06 0.000233 0.000488 0.000488 0.209752 8 -0.379730358925199 2.394e-06 0.000233 0.000489 0.000489 0.209754 9 -0.379730462717127 7.881e-07 0.000233 0.000490 0.000490 0.209754 10 -0.379730435125217 2.491e-07 0.000233 0.000490 0.000490 0.209754 11 -0.379730439380475 6.480e-08 0.000233 0.000490 0.000490 0.209754 Iterations converged. Largest TIA Amplitudes: 3 11 0.0004806903 4 16 0.0004806903 2 0 -0.0002029120 2 1 0.0000925581 1 0 0.0000743670 3 13 -0.0000667699 4 18 -0.0000667699 3 12 0.0000665417 4 17 0.0000665417 0 0 -0.0000478978 Largest TIjAb Amplitudes: 3 3 11 11 -0.1242202425 4 4 16 16 -0.1242202425 3 4 11 16 -0.0736614882 4 3 16 11 -0.0736614882 2 2 0 0 -0.0674107564 1 1 11 11 -0.0505928885 1 1 16 16 -0.0505928885 2 2 11 11 -0.0501724235 2 2 16 16 -0.0501724235 2 3 0 11 0.0488266031 SCF energy (wfn) = -112.844206337239029 Reference energy (file100) = -112.464524118110106 Opposite-spin MP2 correlation energy = -0.325169394058472 Same-spin MP2 correlation energy = -0.130520687480410 MP2 correlation energy = -0.489989792588678 * MP2 total energy = -112.954513910698779 Opposite-spin CCSD correlation energy = -0.301968563721904 Same-spin CCSD correlation energy = -0.077885179695507 CCSD correlation energy = -0.379730439380475 * CCSD total energy = -112.844254557490586 Rotating orbitals. Maximum T1 = 0.000480690314 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:03 2017 Module time: user time = 0.19 seconds = 0.00 minutes system time = 0.15 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4.00 seconds = 0.07 minutes system time = 2.27 seconds = 0.04 minutes total time = 37 seconds = 0.62 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:03 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84425455749059 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411044 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:03 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 4.01 seconds = 0.07 minutes system time = 2.27 seconds = 0.04 minutes total time = 37 seconds = 0.62 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:03 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.66252386178778 Two-electron (AA) energy = 8.74999080861046 Two-electron (BB) energy = 8.74999080861046 Two-electron (AB) energy = 12.97596631293318 Two-electron energy = 21.72595712154364 Frozen-core energy (transqt) = -99.40302516341104 Reference energy = -112.46427564595518 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:03 2017 Module time: user time = 0.01 seconds = 0.00 minutes system time = 0.03 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 4.02 seconds = 0.07 minutes system time = 2.30 seconds = 0.04 minutes total time = 37 seconds = 0.62 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:03 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844254557490586 Reference energy (file100) = -112.464275645955183 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4907990431730930 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.379827558197758 0.000e+00 0.000233 0.000490 0.000490 0.209754 1 -0.380123786230849 1.783e-03 0.000293 0.000542 0.000542 0.209819 2 -0.379893154840169 1.114e-03 0.000095 0.000204 0.000204 0.209698 3 -0.379962349812954 2.324e-04 0.000120 0.000229 0.000229 0.209725 4 -0.379947339309322 6.095e-05 0.000128 0.000254 0.000254 0.209705 5 -0.379951017101934 2.816e-05 0.000134 0.000277 0.000277 0.209698 6 -0.379950390226691 1.035e-05 0.000137 0.000285 0.000285 0.209693 7 -0.379950508135872 3.441e-06 0.000137 0.000288 0.000288 0.209691 8 -0.379950469930213 1.406e-06 0.000138 0.000289 0.000289 0.209691 9 -0.379950410998449 4.605e-07 0.000138 0.000289 0.000289 0.209690 10 -0.379950426931919 1.461e-07 0.000138 0.000289 0.000289 0.209690 11 -0.379950424323617 3.822e-08 0.000138 0.000289 0.000289 0.209690 Iterations converged. Largest TIA Amplitudes: 3 11 -0.0002834659 4 16 -0.0002834659 2 0 0.0001195544 2 1 -0.0000545178 1 0 -0.0000441116 3 13 0.0000393175 4 18 0.0000393175 3 12 -0.0000392959 4 17 -0.0000392959 0 0 0.0000282123 Largest TIjAb Amplitudes: 3 3 11 11 -0.1241632392 4 4 16 16 -0.1241632392 3 4 11 16 -0.0736233335 4 3 16 11 -0.0736233335 2 2 0 0 -0.0673751971 1 1 11 11 -0.0504767035 1 1 16 16 -0.0504767035 2 2 11 11 -0.0502926758 2 2 16 16 -0.0502926758 2 3 0 11 0.0487674949 SCF energy (wfn) = -112.844254557490586 Reference energy (file100) = -112.464275645955183 Opposite-spin MP2 correlation energy = -0.325295102587874 Same-spin MP2 correlation energy = -0.130580659698875 MP2 correlation energy = -0.490799043173093 * MP2 total energy = -112.955074689128281 Opposite-spin CCSD correlation energy = -0.301988587637843 Same-spin CCSD correlation energy = -0.077888023104867 CCSD correlation energy = -0.379950424323617 * CCSD total energy = -112.844226070278808 Rotating orbitals. Maximum T1 = 0.000283465925 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:05 2017 Module time: user time = 0.20 seconds = 0.00 minutes system time = 0.14 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4.22 seconds = 0.07 minutes system time = 2.44 seconds = 0.04 minutes total time = 39 seconds = 0.65 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:05 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84422607027881 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411002 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:05 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 4.24 seconds = 0.07 minutes system time = 2.45 seconds = 0.04 minutes total time = 39 seconds = 0.65 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:05 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.66486602574246 Two-electron (AA) energy = 8.75084031751225 Two-electron (BB) energy = 8.75084031751225 Two-electron (AB) energy = 12.97731198923995 Two-electron energy = 21.72815230675219 Frozen-core energy (transqt) = -99.40302516341100 Reference energy = -112.46442262470127 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:06 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4.26 seconds = 0.07 minutes system time = 2.46 seconds = 0.04 minutes total time = 40 seconds = 0.67 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:06 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844226070278808 Reference energy (file100) = -112.464422624701271 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4903205373255013 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.379890763147139 0.000e+00 0.000138 0.000289 0.000289 0.209690 1 -0.379718191088749 1.051e-03 0.000173 0.000319 0.000319 0.209652 2 -0.379854023646378 6.567e-04 0.000056 0.000120 0.000120 0.209723 3 -0.379813185370949 1.375e-04 0.000070 0.000135 0.000135 0.209707 4 -0.379822041237070 3.602e-05 0.000075 0.000150 0.000150 0.209719 5 -0.379819876859804 1.663e-05 0.000079 0.000163 0.000163 0.209724 6 -0.379820246964344 6.105e-06 0.000081 0.000168 0.000168 0.209726 7 -0.379820178915439 2.032e-06 0.000081 0.000170 0.000170 0.209727 8 -0.379820200017386 8.310e-07 0.000081 0.000170 0.000170 0.209728 9 -0.379820235558744 2.730e-07 0.000081 0.000170 0.000170 0.209728 10 -0.379820217948539 8.641e-08 0.000081 0.000170 0.000170 0.209728 Iterations converged. Largest TIA Amplitudes: 3 11 0.0001671230 4 16 0.0001671230 2 0 -0.0000705314 2 1 0.0000321774 1 0 0.0000259442 3 13 -0.0000232034 4 18 -0.0000232034 3 12 0.0000231479 4 17 0.0000231479 0 0 -0.0000166493 Largest TIjAb Amplitudes: 3 3 11 11 -0.1241967962 4 4 16 16 -0.1241967962 3 4 11 16 -0.0736458002 4 3 16 11 -0.0736458002 2 2 0 0 -0.0673962153 1 1 11 11 -0.0505452360 1 1 16 16 -0.0505452360 2 2 11 11 -0.0502217144 2 2 16 16 -0.0502217144 2 3 0 11 0.0488023642 SCF energy (wfn) = -112.844226070278808 Reference energy (file100) = -112.464422624701271 Opposite-spin MP2 correlation energy = -0.325220944039951 Same-spin MP2 correlation energy = -0.130545283300110 MP2 correlation energy = -0.490320537325501 * MP2 total energy = -112.954743162026773 Opposite-spin CCSD correlation energy = -0.301976926065003 Same-spin CCSD correlation energy = -0.077886429874169 CCSD correlation energy = -0.379820217948539 * CCSD total energy = -112.844242842649805 Rotating orbitals. Maximum T1 = 0.000167123000 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:08 2017 Module time: user time = 0.18 seconds = 0.00 minutes system time = 0.12 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4.44 seconds = 0.07 minutes system time = 2.58 seconds = 0.04 minutes total time = 42 seconds = 0.70 minutes Brueckner convergence check: False *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:08 2017 ************************************************** * TRANSQT2: Program to transform integrals from * * the SO basis to the MO basis. * * * * Daniel, David, & Justin * ************************************************** Input parameters: ----------------- Wave function = BCCD_T Backtransform = No Print Level = 1 Print TEIs = No Reference wfn = RHF Derivative = None Delete TEI File = No Memory (Mbytes) = 450.0 Cache Level = 2 Cache Type = LRU Chkpt Parameters: -------------------- Number of irreps = 4 Number of SOs = 28 Number of MOs = 28 Number of active MOs = 26 Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.84424284264981 Presorting SO-basis two-electron integrals. Sorting File: SO Ints (pq,rs) nbuckets = 1 Frozen-core energy = -99.403025163411058 Starting first half-transformation. Sorting half-transformed integrals. Starting second half-transformation. Two-electron integral transformation complete. *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:08 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 4.46 seconds = 0.07 minutes system time = 2.58 seconds = 0.04 minutes total time = 42 seconds = 0.70 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:08 2017 ************************** * * * CCSORT * * * ************************** Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Derivative = None Memory (Mbytes) = 450.0 AO Basis = NONE Make (ab|cd) = True Make unpacked (ab|cd) = False Cache Level = 2 Cache Type = LRU Local CC = No Chkpt Parameters: -------------------- Number of irreps = 4 Number of MOs = 28 Number of active MOs = 26 Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 14 2 3 0 9 0 A2 2 0 0 0 2 0 B1 6 0 1 0 5 0 B2 6 0 1 0 5 0 Nuclear Rep. energy (wfn) = 15.87531625770000 SCF energy (wfn) = -112.49588065257232 Size of irrep 0 of integrals: 0.018 (MW) / 0.146 (MB) Size of irrep 1 of integrals: 0.007 (MW) / 0.059 (MB) Size of irrep 2 of integrals: 0.012 (MW) / 0.097 (MB) Size of irrep 3 of integrals: 0.012 (MW) / 0.097 (MB) Total: 0.050 (MW) / 0.399 (MB) Size of irrep 0 of integrals: 0.005 (MW) / 0.040 (MB) Size of irrep 1 of integrals: 0.001 (MW) / 0.011 (MB) Size of irrep 2 of integrals: 0.003 (MW) / 0.023 (MB) Size of irrep 3 of integrals: 0.003 (MW) / 0.023 (MB) Total: 0.012 (MW) / 0.097 (MB) Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.012 (MB) Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB) Size of irrep 2 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB) Total: 0.003 (MW) / 0.024 (MB) Sorting File: A nbuckets = 1 Sorting File: B(+) nbuckets = 1 Sorting File: C nbuckets = 1 Sorting File: D nbuckets = 1 Sorting File: E nbuckets = 1 Sorting File: F nbuckets = 1 Nuclear energy = 15.87531625770000 One-electron energy = -50.66348509434378 Two-electron (AA) energy = 8.75033939252174 Two-electron (BB) energy = 8.75033939252174 Two-electron (AB) energy = 12.97651848419706 Two-electron energy = 21.72685787671881 Frozen-core energy (transqt) = -99.40302516341106 Reference energy = -112.46433612333603 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:08 2017 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.02 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 4.48 seconds = 0.07 minutes system time = 2.60 seconds = 0.04 minutes total time = 42 seconds = 0.70 minutes *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:08 2017 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844242842649805 Reference energy (file100) = -112.464336123336025 Input parameters: ----------------- Wave function = BCCD_T Reference wfn = RHF Brueckner = Yes Brueckner conv. = 1.0e-04 Memory (Mbytes) = 450.0 Maxiter = 150 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 2 # 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 Using old T1 amplitudes. Using old T2 amplitudes. MP2 correlation energy -0.4906022215884944 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.379854563554218 0.000e+00 0.000081 0.000170 0.000170 0.209728 1 -0.379957064744729 6.198e-04 0.000102 0.000188 0.000188 0.209750 2 -0.379876910137616 3.874e-04 0.000033 0.000071 0.000071 0.209708 3 -0.379900976834110 8.091e-05 0.000042 0.000080 0.000080 0.209718 4 -0.379895757096564 2.121e-05 0.000044 0.000088 0.000088 0.209711 5 -0.379897034412354 9.795e-06 0.000047 0.000096 0.000096 0.209708 6 -0.379896816395129 3.597e-06 0.000048 0.000099 0.000099 0.209707 7 -0.379896857018325 1.197e-06 0.000048 0.000100 0.000100 0.209706 8 -0.379896844101790 4.895e-07 0.000048 0.000100 0.000100 0.209706 9 -0.379896823422701 1.605e-07 0.000048 0.000100 0.000100 0.209706 10 -0.379896833731856 5.086e-08 0.000048 0.000100 0.000100 0.209706 Iterations converged. Largest TIA Amplitudes: 3 11 -0.0000985355 4 16 -0.0000985355 2 0 0.0000415870 2 1 -0.0000189780 1 0 -0.0000153500 3 13 0.0000136772 4 18 0.0000136772 3 12 -0.0000136569 4 17 -0.0000136569 0 0 0.0000098161 Largest TIjAb Amplitudes: 3 3 11 11 -0.1241770111 4 4 16 16 -0.1241770111 3 4 11 16 -0.0736325509 4 3 16 11 -0.0736325509 2 2 0 0 -0.0673838118 1 1 11 11 -0.0505048171 1 1 16 16 -0.0505048171 2 2 11 11 -0.0502635819 2 2 16 16 -0.0502635819 2 3 0 11 0.0487818064 SCF energy (wfn) = -112.844242842649805 Reference energy (file100) = -112.464336123336025 Opposite-spin MP2 correlation energy = -0.325264657189591 Same-spin MP2 correlation energy = -0.130566137310705 MP2 correlation energy = -0.490602221588494 * MP2 total energy = -112.954938344924514 Opposite-spin CCSD correlation energy = -0.301983862632112 Same-spin CCSD correlation energy = -0.077887401480372 CCSD correlation energy = -0.379896833731856 * CCSD total energy = -112.844232957067888 Brueckner orbitals converged. Maximum T1 = 0.000098535470 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:10 2017 Module time: user time = 0.13 seconds = 0.00 minutes system time = 0.18 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4.61 seconds = 0.08 minutes system time = 2.78 seconds = 0.05 minutes total time = 44 seconds = 0.73 minutes Brueckner convergence check: True *** tstart() called on compute-0-7.local *** at Thu Jan 5 08:45:10 2017 ************************** * * * CCTRIPLES * * * ************************** Wave function = BCCD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 15.875316257699996 SCF energy (wfn) = -112.844242842649805 Reference energy (file100) = -112.464336123336025 CCSD energy (file100) = -0.379896833731856 Total CCSD energy (file100) = -112.844232957067888 Number of ijk index combinations: 35 Memory available in words : 56250000 ~Words needed per explicit thread: 2916 Number of threads for explicit ijk threading: 2 (T) energy = -0.043010828787970 * CCSD(T) total energy = -112.887243785855844 *** tstop() called on compute-0-7.local at Thu Jan 5 08:45:10 2017 Module time: user time = 0.03 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 4.64 seconds = 0.08 minutes system time = 2.79 seconds = 0.05 minutes total time = 44 seconds = 0.73 minutes *** Psi4 exiting successfully. 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