Memory set to 111.759 GiB by Python driver. Threads set to 28 by Python driver. Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:01:12 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.187500000000 3.000000000000 0.000000000000 12.000000000000 C 0.062500000000 1.000000000000 0.000000000000 12.000000000000 C 0.062500000000 -1.000000000000 0.000000000000 12.000000000000 C 0.062500000000 -3.000000000000 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 75.02826 B = 0.07014 C = 0.07008 [cm^-1] Rotational constants: A = 2249290.50683 B = 2102.78606 C = 2100.82207 [MHz] Nuclear repulsion = 41.190240414805153 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 908765 shell quartets total. Whereas there are 490545 unique shell quartets. 85.26 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.2330702727E-03. Reciprocal condition number of the overlap matrix is 2.7517419030E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -147.95818854056657 -1.47958e+02 0.00000e+00 @RHF iter 1: -150.45439877574506 -2.49621e+00 2.33346e-03 DIIS @RHF iter 2: -150.46408320985222 -9.68443e-03 3.06296e-03 DIIS @RHF iter 3: -150.51647596189596 -5.23928e-02 9.26655e-04 DIIS @RHF iter 4: -150.53775089589811 -2.12749e-02 6.14320e-04 DIIS @RHF iter 5: -150.55408940573312 -1.63385e-02 4.99712e-04 DIIS @RHF iter 6: -150.56992323638198 -1.58338e-02 2.77276e-04 DIIS @RHF iter 7: -150.57104575522891 -1.12252e-03 1.58024e-04 DIIS @RHF iter 8: -150.57119099873790 -1.45244e-04 8.95801e-05 DIIS @RHF iter 9: -150.57143222510683 -2.41226e-04 3.25393e-05 DIIS @RHF iter 10: -150.57146582601177 -3.36009e-05 2.30000e-05 DIIS @RHF iter 11: -150.57148450115491 -1.86751e-05 1.50859e-05 DIIS @RHF iter 12: -150.57149594688724 -1.14457e-05 1.12100e-05 DIIS @RHF iter 13: -150.57150923799057 -1.32911e-05 9.47143e-06 DIIS @RHF iter 14: -150.57152163957332 -1.24016e-05 8.60821e-06 DIIS @RHF iter 15: -150.57152992138853 -8.28182e-06 8.38924e-06 DIIS @RHF iter 16: -150.57154402063742 -1.40992e-05 8.29979e-06 DIIS @RHF iter 17: -150.57156050219342 -1.64816e-05 8.14177e-06 DIIS @RHF iter 18: -150.57159412864650 -3.36265e-05 6.83173e-06 DIIS @RHF iter 19: -150.57160735149986 -1.32229e-05 7.10402e-06 DIIS @RHF iter 20: -150.57162772305699 -2.03716e-05 6.08996e-06 DIIS @RHF iter 21: -150.57165531617824 -2.75931e-05 5.77776e-06 DIIS @RHF iter 22: -150.57166726602560 -1.19498e-05 3.91132e-06 DIIS @RHF iter 23: -150.57167765721050 -1.03912e-05 2.07829e-06 DIIS @RHF iter 24: -150.57167877289379 -1.11568e-06 1.38871e-06 DIIS @RHF iter 25: -150.57167951249932 -7.39606e-07 1.26442e-06 DIIS @RHF iter 26: -150.57167957411252 -6.16132e-08 3.44948e-07 DIIS @RHF iter 27: -150.57167958214049 -8.02797e-09 2.81165e-07 DIIS @RHF iter 28: -150.57167959099570 -8.85521e-09 4.44036e-08 DIIS @RHF iter 29: -150.57167959106630 -7.05995e-11 2.85096e-08 DIIS @RHF iter 30: -150.57167959108210 -1.58025e-11 1.95161e-08 DIIS @RHF iter 31: -150.57167959110021 -1.81046e-11 6.79363e-09 DIIS @RHF iter 32: -150.57167959110387 -3.66640e-12 4.11887e-09 DIIS @RHF iter 33: -150.57167959110484 -9.66338e-13 1.59345e-09 DIIS @RHF iter 34: -150.57167959110544 -5.96856e-13 7.06250e-10 DIIS @RHF iter 35: -150.57167959110541 2.84217e-14 3.42112e-10 DIIS @RHF iter 36: -150.57167959110555 -1.42109e-13 2.18894e-10 DIIS @RHF iter 37: -150.57167959110558 -2.84217e-14 1.23579e-10 DIIS @RHF iter 38: -150.57167959110552 5.68434e-14 8.11437e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.471952 2Ap -11.448311 3Ap -11.420479 4Ap -11.400084 5Ap -0.909661 6Ap -0.838519 7Ap -0.746183 8Ap -0.627913 9Ap -0.426659 10Ap -0.366666 1App -0.355321 11Ap -0.351468 Virtual: 2App -0.060302 12Ap -0.043482 13Ap -0.015291 3App 0.031986 14Ap 0.060880 4App 0.073148 15Ap 0.137159 16Ap 0.223500 17Ap 0.248059 18Ap 0.267604 19Ap 0.311277 20Ap 0.335683 5App 0.337551 21Ap 0.358276 6App 0.373122 22Ap 0.388549 23Ap 0.394156 7App 0.404278 24Ap 0.405135 8App 0.464673 25Ap 0.466815 26Ap 0.489043 27Ap 0.647350 9App 0.696072 28Ap 0.696410 10App 0.728359 29Ap 0.728647 30Ap 0.801175 11App 0.801873 31Ap 0.813449 12App 0.884516 32Ap 0.890130 13App 0.896262 33Ap 0.908846 34Ap 0.973725 14App 0.973758 15App 1.078375 35Ap 1.078817 36Ap 1.104307 37Ap 1.156360 38Ap 1.269831 16App 1.355530 39Ap 1.358582 40Ap 1.384179 41Ap 1.426132 42Ap 1.502345 43Ap 1.533806 17App 1.585493 44Ap 1.587568 45Ap 1.707158 18App 1.720247 46Ap 1.730464 19App 1.737957 47Ap 1.747324 20App 1.779358 48Ap 1.780156 49Ap 1.799753 50Ap 2.328351 51Ap 2.340096 52Ap 2.571776 21App 2.603221 53Ap 2.630684 22App 2.716278 54Ap 2.716879 55Ap 2.811289 23App 2.852165 56Ap 2.854333 24App 2.878195 57Ap 2.880011 25App 2.884131 58Ap 2.910887 26App 2.920739 59Ap 2.921102 27App 2.947833 60Ap 2.948207 28App 2.966022 61Ap 2.966603 29App 3.006781 62Ap 3.008440 63Ap 3.120775 30App 3.121560 31App 3.177212 64Ap 3.183815 32App 3.190171 65Ap 3.200103 66Ap 3.244961 33App 3.259338 67Ap 3.267619 68Ap 3.286508 34App 3.286778 35App 3.296339 36App 3.307436 69Ap 3.308052 37App 3.313818 70Ap 3.321401 71Ap 3.333890 72Ap 3.500413 38App 3.604097 73Ap 3.617162 39App 3.635776 74Ap 3.637017 75Ap 3.714781 76Ap 3.779639 40App 3.781556 77Ap 3.917450 78Ap 4.073487 79Ap 4.238925 80Ap 4.644638 81Ap 22.254643 82Ap 22.341338 83Ap 22.588241 84Ap 23.181584 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -150.57167959110552 => Energetics <= Nuclear Repulsion Energy = 41.1902404148051531 One-Electron Energy = -282.7974064932574834 Two-Electron Energy = 91.0354864873468159 Total Energy = -150.5716795911055215 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0371 Y: -0.2270 Z: 0.0000 Dipole Moment: [e a0] X: -0.0371 Y: -0.2270 Z: 0.0000 Total: 0.2300 Dipole Moment: [D] X: -0.0943 Y: -0.5769 Z: 0.0000 Total: 0.5845 *** tstop() called on node20 at Tue May 2 13:01:18 2023 Module time: user time = 138.74 seconds = 2.31 minutes system time = 4.33 seconds = 0.07 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 138.74 seconds = 2.31 minutes system time = 4.33 seconds = 0.07 minutes total time = 6 seconds = 0.10 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 8883720 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:01:21 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 41.19024041480515 SCF energy = -150.57167959110552 One-electron energy = -282.79740648223640 Two-electron energy = 91.03548647632572 Reference energy = -150.57167959110552 *** tstop() called on node20 at Tue May 2 13:01:36 2023 Module time: user time = 132.70 seconds = 2.21 minutes system time = 8.60 seconds = 0.14 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 277.41 seconds = 4.62 minutes system time = 13.37 seconds = 0.22 minutes total time = 24 seconds = 0.40 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 41.190240414805153 SCF energy (wfn) = -150.571679591105521 Reference energy (file100) = -150.571679591105521 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.6517650128290233 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.651765012829023 0.000e+00 0.000000 0.000000 0.000000 0.284926 1 -0.611154746096772 2.752e-01 0.046967 0.171702 0.171702 0.242585 2 -0.671582636002048 1.848e-01 0.043245 0.148699 0.148699 0.293945 3 -0.702307820581527 1.001e-01 0.066582 0.243846 0.243846 0.334632 4 -0.714604279938507 6.271e-02 0.085060 0.303917 0.303917 0.356261 5 -0.719243127349813 4.100e-02 0.097191 0.349128 0.349128 0.367055 6 -0.725831779445936 2.787e-02 0.109915 0.393078 0.393078 0.377567 7 -0.726412628990769 1.558e-02 0.112911 0.402045 0.402045 0.376612 8 -0.726531242991009 8.957e-03 0.114336 0.405647 0.405647 0.379721 9 -0.727420748596965 5.796e-03 0.115860 0.410109 0.410109 0.382427 10 -0.727448781182619 3.540e-03 0.116539 0.411652 0.411652 0.383338 11 -0.727458309211890 2.177e-03 0.116746 0.411822 0.411822 0.383418 12 -0.727529273510204 1.306e-03 0.116987 0.412584 0.412584 0.383443 13 -0.727457494559308 7.816e-04 0.117045 0.412601 0.412601 0.383412 14 -0.727447146645470 4.326e-04 0.117078 0.412750 0.412750 0.383409 15 -0.727443571559807 2.766e-04 0.117073 0.412750 0.412750 0.383398 16 -0.727437090121011 2.169e-04 0.117079 0.412824 0.412824 0.383411 17 -0.727437043866689 1.398e-04 0.117067 0.412828 0.412828 0.383410 18 -0.727436280464893 9.403e-05 0.117064 0.412845 0.412845 0.383407 19 -0.727430505714580 6.300e-05 0.117056 0.412840 0.412840 0.383401 20 -0.727428304770828 4.156e-05 0.117051 0.412833 0.412833 0.383395 21 -0.727426290162462 2.687e-05 0.117047 0.412829 0.412829 0.383389 22 -0.727425373888654 1.663e-05 0.117045 0.412822 0.412822 0.383388 23 -0.727425156863537 1.087e-05 0.117044 0.412820 0.412820 0.383387 24 -0.727425223833775 7.036e-06 0.117043 0.412818 0.412818 0.383386 25 -0.727425140360510 4.237e-06 0.117043 0.412817 0.412817 0.383386 26 -0.727425168620897 3.093e-06 0.117042 0.412816 0.412816 0.383386 27 -0.727425076741116 2.123e-06 0.117042 0.412816 0.412816 0.383386 28 -0.727425029709434 1.495e-06 0.117042 0.412815 0.412815 0.383386 29 -0.727425010698486 1.073e-06 0.117042 0.412815 0.412815 0.383385 30 -0.727425005471498 7.179e-07 0.117042 0.412815 0.412815 0.383385 31 -0.727425004830131 4.589e-07 0.117042 0.412815 0.412815 0.383385 32 -0.727425008626717 2.793e-07 0.117042 0.412815 0.412815 0.383385 33 -0.727425011999284 1.914e-07 0.117042 0.412815 0.412815 0.383385 34 -0.727425009150074 1.360e-07 0.117042 0.412815 0.412815 0.383385 35 -0.727425013325165 7.808e-08 0.117042 0.412815 0.412815 0.383385 Iterations converged. Largest TIA Amplitudes: 9 0 -0.3749279955 10 2 -0.2344959629 11 74 0.1957211880 8 3 -0.1333523705 11 73 -0.1306504594 10 0 -0.0950597852 11 76 0.0764621120 9 8 0.0743945088 8 1 -0.0623342230 11 75 0.0534060179 Largest TIjAb Amplitudes: 11 11 73 73 -0.2363789333 10 10 0 0 -0.1702878144 9 9 0 0 -0.1574323265 9 10 0 2 -0.1194978758 10 9 2 0 -0.1194978758 9 9 2 2 -0.0991274867 9 10 2 0 -0.0983437219 10 9 0 2 -0.0983437219 11 11 73 75 0.0969452206 11 11 75 73 0.0969452206 SCF energy (wfn) = -150.571679591105521 Reference energy (file100) = -150.571679591105521 Opposite-spin MP2 correlation energy = -0.516653671050071 Same-spin MP2 correlation energy = -0.135111341778952 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.651765012829023 * MP2 total energy = -151.223444603934553 Opposite-spin CCSD correlation energy = -0.598940030861757 Same-spin CCSD correlation energy = -0.128484982463407 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.727425013325165 * CCSD total energy = -151.299104604430681 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 41.190240414805153 Reference (wfn) = 0 SCF energy (wfn) = -150.571679591105521 Reference energy (CC_INFO) = -150.571679591105521 CCSD energy (CC_INFO) = -0.727425013325165 Total CCSD energy (CC_INFO) = -151.299104604430681 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.721592216785653 0.000e+00 1 -0.564523523915480 2.231e-01 2 -0.566065375510232 7.249e-02 3 -0.558130224493828 4.299e-02 4 -0.558285123569896 2.838e-02 5 -0.562128170712362 1.838e-02 6 -0.564076507685317 1.237e-02 7 -0.565730696985358 7.116e-03 8 -0.566390599957451 3.746e-03 9 -0.566869389452405 2.513e-03 10 -0.567150630985668 1.504e-03 11 -0.567222956121677 9.418e-04 12 -0.567308229230142 5.874e-04 13 -0.567320197990043 3.327e-04 14 -0.567317441563145 2.407e-04 15 -0.567321586411649 1.797e-04 16 -0.567316591377749 1.324e-04 17 -0.567320834777204 9.611e-05 18 -0.567322936566231 6.219e-05 19 -0.567325661001139 4.229e-05 20 -0.567327831696867 2.563e-05 21 -0.567328609258231 1.623e-05 22 -0.567329384599733 1.044e-05 23 -0.567329573636452 6.589e-06 24 -0.567329488279963 4.549e-06 25 -0.567329411406624 3.123e-06 26 -0.567329210531626 2.271e-06 27 -0.567329091403263 1.670e-06 28 -0.567328999882823 1.140e-06 29 -0.567328975480364 8.425e-07 30 -0.567328969525386 6.221e-07 31 -0.567328972331583 3.942e-07 32 -0.567328988346771 2.699e-07 33 -0.567329000037609 1.725e-07 34 -0.567329007822592 1.105e-07 35 -0.567329009584951 7.192e-08 Largest LIA Amplitudes: 9 0 -0.2096354223 11 74 0.1632395829 8 3 -0.1411477494 10 2 -0.1354481520 11 73 -0.0730585681 7 1 -0.0726901333 8 1 -0.0673230894 10 0 -0.0530467539 8 7 0.0496301581 5 1 0.0477948164 Largest LIjAb Amplitudes: 11 11 73 73 -0.1729090493 10 10 0 0 -0.0940971145 9 9 0 0 -0.0830723300 8 8 1 1 -0.0760894284 9 10 0 2 -0.0709124962 10 9 2 0 -0.0709124962 11 11 73 75 0.0678635771 11 11 75 73 0.0678635771 9 9 2 2 -0.0670133558 9 10 2 0 -0.0569215752 Iterations converged. Overlap = 0.07467579787 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 41.190240414805153 SCF energy (wfn) = -150.571679591105521 Reference energy (file100) = -150.571679591105521 CCSD energy (CC_INFO) = -0.727425013325165 Total CCSD energy (CC_INFO) = -151.299104604430681 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 149.366043696309532 Kinetic energy (corr) = 0.600335073241594 Kinetic energy (total) = 149.966378769551113 -V/T (ref) = 2.008071686609356 -V/T (corr) = 2.211698342722725 -V/T (total) = 2.008886830807108 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.354323648523 5.669178376373 0.000000000000 C 0.118107882841 1.889726125458 0.000000000000 C 0.118107882841 -1.889726125458 0.000000000000 C 0.118107882841 -5.669178376373 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013272029876 0.113323991729 0.000000000000 2 0.012232367233 0.017055438039 0.000000000000 3 0.001185854921 -0.013322798002 0.000000000000 4 -0.000146192278 -0.117056631767 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 Detected frag 2 with atoms: 2 Detected frag 3 with atoms: 3 Detected frag 4 with atoms: 4 Unifying fragments since fragment_mode == SINGLE Connecting fragments 1 and 2 Connecting fragments 2 and 3 Connecting fragments 3 and 4 ---Fragment 1 Bond Connectivity--- 1 : 2 2 : 1 3 3 : 2 4 4 : 3 ---Fragment 1 Geometry and Gradient--- C -0.3543236485 5.6691783764 0.0000000000 C 0.1181078828 1.8897261255 0.0000000000 C 0.1181078828 -1.8897261255 0.0000000000 C 0.1181078828 -5.6691783764 0.0000000000 -0.0132720299 0.1133239917 0.0000000000 0.0122323672 0.0170554380 0.0000000000 0.0011858549 -0.0133227980 0.0000000000 -0.0001461923 -0.1170566318 0.0000000000 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.808865 2.015564 R(2,3) = 3.779452 2.000000 R(3,4) = 3.779452 2.000000 B(1,2,3) = 3.017238 172.874984 L(2,3,4) = 3.141593 180.000000 l(2,3,4) = 3.141593 180.000000 Current energy : -151.2991046044 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.81186 1.00000 1 1 0.61424 1.96688 1 2 0.52522 2.82561 1 3 0.50174 3.13533 1 4 0.50001 3.16004 1 ------------------------------------------------ Norm of target step-size 0.50001 Projected energy change by RFO approximation: -0.0446503597 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.015564 -0.939998 -0.145062 1.870503 2 R(2,3) = 2.000000 -1.074160 -0.164642 1.835358 3 R(3,4) = 2.000000 -0.964397 -0.147818 1.852182 4 B(1,2,3) = 172.874984 -0.000257 -0.333346 172.541638 5 L(2,3,4) = 180.000000 -0.000042 -0.054543 179.945457 6 l(2,3,4) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -151.29910460 -1.51e+02 1.30e-01 8.54e-02 o 3.11e-01 2.04e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.1764376061 2.7721275979 0.0000000000 C 0.0622791303 0.9169199906 0.0000000000 C 0.0582371531 -0.9184335612 0.0000000000 C 0.0559213227 -2.7706140274 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.176437606764 2.772127608842 0.000000000000 C 0.062279130530 0.916919994243 0.000000000000 C 0.058237153358 -0.918433564797 0.000000000000 C 0.055921322876 -2.770614038289 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:04:18 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.176437606764 2.772127608842 0.000000000000 12.000000000000 C 0.062279130530 0.916919994243 0.000000000000 12.000000000000 C 0.058237153358 -0.918433564797 0.000000000000 12.000000000000 C 0.055921322876 -2.770614038289 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 80.54648 B = 0.08230 C = 0.08222 [cm^-1] Rotational constants: A = 2414722.80582 B = 2467.28404 C = 2464.76563 [MHz] Nuclear repulsion = 44.601298960644378 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 946660 shell quartets total. Whereas there are 490545 unique shell quartets. 92.98 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 5.8808802707E-04. Reciprocal condition number of the overlap matrix is 1.2187192555E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -150.83228282939240 -1.50832e+02 2.69910e-03 @RHF iter 1: -150.66721274191625 1.65070e-01 1.03308e-03 DIIS @RHF iter 2: -150.67191627993617 -4.70354e-03 1.20455e-03 DIIS @RHF iter 3: -150.68019080643344 -8.27453e-03 2.88713e-04 DIIS @RHF iter 4: -150.68267992399933 -2.48912e-03 2.34928e-04 DIIS @RHF iter 5: -150.68422275837821 -1.54283e-03 1.43381e-04 DIIS @RHF iter 6: -150.68506185073210 -8.39092e-04 6.13596e-05 DIIS @RHF iter 7: -150.68519108346607 -1.29233e-04 3.44164e-05 DIIS @RHF iter 8: -150.68524292032944 -5.18369e-05 2.74085e-05 DIIS @RHF iter 9: -150.68528218426053 -3.92639e-05 2.03494e-05 DIIS @RHF iter 10: -150.68532755457116 -4.53703e-05 1.17807e-05 DIIS @RHF iter 11: -150.68534787571545 -2.03211e-05 3.55997e-06 DIIS @RHF iter 12: -150.68534864282876 -7.67113e-07 1.69319e-06 DIIS @RHF iter 13: -150.68534878824386 -1.45415e-07 8.21325e-07 DIIS @RHF iter 14: -150.68534882085490 -3.26110e-08 3.35429e-07 DIIS @RHF iter 15: -150.68534882521172 -4.35682e-09 2.11412e-07 DIIS @RHF iter 16: -150.68534882557591 -3.64196e-10 9.80688e-08 DIIS @RHF iter 17: -150.68534882584257 -2.66652e-10 6.48255e-08 DIIS @RHF iter 18: -150.68534882592664 -8.40714e-11 4.40367e-08 DIIS @RHF iter 19: -150.68534882606909 -1.42450e-10 3.32486e-08 DIIS @RHF iter 20: -150.68534882616595 -9.68612e-11 1.67898e-08 DIIS @RHF iter 21: -150.68534882619446 -2.85070e-11 8.86004e-09 DIIS @RHF iter 22: -150.68534882619753 -3.06954e-12 5.65279e-09 DIIS @RHF iter 23: -150.68534882619898 -1.44951e-12 2.17477e-09 DIIS @RHF iter 24: -150.68534882619932 -3.41061e-13 9.87793e-10 DIIS @RHF iter 25: -150.68534882619946 -1.42109e-13 4.46636e-10 DIIS @RHF iter 26: -150.68534882619929 1.70530e-13 1.68224e-10 DIIS @RHF iter 27: -150.68534882619934 -5.68434e-14 9.49880e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.445522 2Ap -11.443947 3Ap -11.436976 4Ap -11.434405 5Ap -0.943881 6Ap -0.870812 7Ap -0.764311 8Ap -0.597799 9Ap -0.454875 10Ap -0.385135 1App -0.367696 11Ap -0.349404 Virtual: 2App -0.063037 12Ap -0.040943 13Ap 0.009389 3App 0.028191 14Ap 0.085150 4App 0.100041 15Ap 0.170912 16Ap 0.229975 17Ap 0.255393 18Ap 0.281518 19Ap 0.315511 20Ap 0.331137 5App 0.334109 21Ap 0.355147 6App 0.367928 22Ap 0.401614 7App 0.408733 23Ap 0.412127 24Ap 0.463762 8App 0.479173 25Ap 0.484085 26Ap 0.511178 27Ap 0.667531 9App 0.712577 28Ap 0.712721 10App 0.721568 29Ap 0.723843 11App 0.788661 30Ap 0.788771 31Ap 0.839437 12App 0.894242 32Ap 0.895244 13App 0.934416 33Ap 0.952908 14App 1.015358 34Ap 1.015712 35Ap 1.124965 15App 1.136423 36Ap 1.151103 37Ap 1.186467 38Ap 1.273554 39Ap 1.399903 16App 1.426743 40Ap 1.434582 41Ap 1.467724 42Ap 1.530953 17App 1.593505 43Ap 1.595550 44Ap 1.634191 18App 1.759447 19App 1.765384 45Ap 1.770797 46Ap 1.776733 47Ap 1.812212 20App 1.819209 48Ap 1.865533 49Ap 1.937053 50Ap 2.426211 51Ap 2.501607 21App 2.602928 52Ap 2.610694 22App 2.634450 53Ap 2.634834 54Ap 2.695272 23App 2.830887 55Ap 2.832637 24App 2.870450 56Ap 2.870526 57Ap 2.897575 25App 2.907873 58Ap 2.908508 26App 2.945851 59Ap 2.946315 27App 2.954060 60Ap 2.972770 28App 2.977063 61Ap 2.993243 29App 3.056291 62Ap 3.058382 30App 3.184108 63Ap 3.184153 31App 3.192844 64Ap 3.193295 32App 3.255293 65Ap 3.284747 33App 3.296408 66Ap 3.297259 34App 3.320594 67Ap 3.320982 35App 3.341763 68Ap 3.343129 36App 3.377477 69Ap 3.395709 37App 3.411967 70Ap 3.414948 71Ap 3.430939 72Ap 3.613038 38App 3.642271 73Ap 3.649630 39App 3.656188 74Ap 3.680988 75Ap 3.927368 76Ap 3.942712 77Ap 4.002784 40App 4.113141 78Ap 4.165440 79Ap 4.499369 80Ap 5.144973 81Ap 22.304858 82Ap 22.397307 83Ap 22.755389 84Ap 23.512938 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -150.68534882619934 => Energetics <= Nuclear Repulsion Energy = 44.6012989606443782 One-Electron Energy = -289.5837706798354816 Two-Electron Energy = 94.2971228929917515 Total Energy = -150.6853488261993448 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0556 Y: -0.0035 Z: 0.0000 Dipole Moment: [e a0] X: -0.0556 Y: -0.0035 Z: 0.0000 Total: 0.0557 Dipole Moment: [D] X: -0.1413 Y: -0.0088 Z: 0.0000 Total: 0.1415 *** tstop() called on node20 at Tue May 2 13:04:22 2023 Module time: user time = 97.21 seconds = 1.62 minutes system time = 2.63 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3376.25 seconds = 56.27 minutes system time = 174.47 seconds = 2.91 minutes total time = 190 seconds = 3.17 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 11773316 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:04:25 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 44.60129896064438 SCF energy = -150.68534882619934 One-electron energy = -289.58377069414979 Two-electron energy = 94.29712290730602 Reference energy = -150.68534882619940 *** tstop() called on node20 at Tue May 2 13:04:42 2023 Module time: user time = 126.77 seconds = 2.11 minutes system time = 6.76 seconds = 0.11 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 3509.96 seconds = 58.50 minutes system time = 181.82 seconds = 3.03 minutes total time = 210 seconds = 3.50 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 44.601298960644378 SCF energy (wfn) = -150.685348826199345 Reference energy (file100) = -150.685348826199402 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.6968741919166106 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.696874191916611 0.000e+00 0.000000 0.000000 0.000000 0.269960 1 -0.636732960258106 2.413e-01 0.039479 0.143657 0.143657 0.234380 2 -0.694688897063028 1.550e-01 0.035873 0.120263 0.120263 0.276190 3 -0.719499379606800 6.994e-02 0.050762 0.178757 0.178757 0.305634 4 -0.724078589893646 3.865e-02 0.059086 0.199901 0.199901 0.323207 5 -0.725954306966210 2.089e-02 0.064242 0.216468 0.216468 0.333392 6 -0.728215699439613 1.269e-02 0.068631 0.228422 0.228422 0.342548 7 -0.727730962174207 5.348e-03 0.069560 0.230251 0.230251 0.343780 8 -0.727810733958120 2.426e-03 0.069979 0.230887 0.230887 0.344323 9 -0.727932340184731 1.467e-03 0.070297 0.231655 0.231655 0.344721 10 -0.727846789122056 9.445e-04 0.070433 0.231834 0.231834 0.344686 11 -0.727870134407384 5.156e-04 0.070458 0.231833 0.231833 0.344638 12 -0.727836478655883 3.180e-04 0.070506 0.231961 0.231961 0.344573 13 -0.727815753915680 1.444e-04 0.070523 0.231966 0.231966 0.344540 14 -0.727814086039332 7.063e-05 0.070525 0.231977 0.231977 0.344521 15 -0.727814823371577 3.526e-05 0.070529 0.231983 0.231983 0.344515 16 -0.727813891657181 2.275e-05 0.070530 0.231985 0.231985 0.344508 17 -0.727814557176043 1.087e-05 0.070530 0.231983 0.231983 0.344506 18 -0.727814152470652 7.002e-06 0.070529 0.231982 0.231982 0.344504 19 -0.727813935472551 4.523e-06 0.070529 0.231979 0.231979 0.344503 20 -0.727813753899062 2.666e-06 0.070528 0.231978 0.231978 0.344502 21 -0.727813643240447 1.613e-06 0.070528 0.231978 0.231978 0.344502 22 -0.727813640719799 1.010e-06 0.070528 0.231977 0.231977 0.344502 23 -0.727813633717246 7.002e-07 0.070528 0.231977 0.231977 0.344502 24 -0.727813661094691 3.504e-07 0.070528 0.231977 0.231977 0.344502 25 -0.727813668409640 2.021e-07 0.070528 0.231977 0.231977 0.344502 26 -0.727813676746327 1.169e-07 0.070528 0.231977 0.231977 0.344502 27 -0.727813676223026 6.740e-08 0.070528 0.231977 0.231977 0.344502 Iterations converged. Largest TIA Amplitudes: 9 0 -0.2153997996 11 74 0.1707666562 10 2 -0.1185943731 11 76 0.0667419033 8 3 -0.0591607273 9 8 0.0582970135 10 9 0.0420933433 5 1 0.0410713118 8 7 0.0334826176 8 0 0.0317246655 Largest TIjAb Amplitudes: 10 10 0 0 -0.1927236353 11 11 73 73 -0.1847619098 9 10 0 2 -0.1245431577 10 9 2 0 -0.1245431577 9 9 0 0 -0.1140626840 9 9 2 2 -0.1026284641 9 10 2 0 -0.0996622455 10 9 0 2 -0.0996622455 11 11 73 75 0.0969659106 11 11 75 73 0.0969659106 SCF energy (wfn) = -150.685348826199345 Reference energy (file100) = -150.685348826199402 Opposite-spin MP2 correlation energy = -0.543580855718652 Same-spin MP2 correlation energy = -0.153293336197959 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.696874191916611 * MP2 total energy = -151.382223018116008 Opposite-spin CCSD correlation energy = -0.604567930647812 Same-spin CCSD correlation energy = -0.123245745575213 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.727813676223026 * CCSD total energy = -151.413162502422438 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 44.601298960644378 Reference (wfn) = 0 SCF energy (wfn) = -150.685348826199345 Reference energy (CC_INFO) = -150.685348826199402 CCSD energy (CC_INFO) = -0.727813676223026 Total CCSD energy (CC_INFO) = -151.413162502422438 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.725930507681969 7.192e-08 1 -0.628370357159402 1.178e-01 2 -0.627813499132584 3.873e-02 3 -0.621596962545526 2.153e-02 4 -0.621615818528214 1.359e-02 5 -0.622541410183216 7.709e-03 6 -0.622917634557730 5.140e-03 7 -0.623291749069326 2.470e-03 8 -0.623366450853960 1.149e-03 9 -0.623463577891014 6.677e-04 10 -0.623488851539096 3.495e-04 11 -0.623487710028189 1.993e-04 12 -0.623499574217858 1.073e-04 13 -0.623495609008823 5.432e-05 14 -0.623496615606212 3.064e-05 15 -0.623496208960420 1.714e-05 16 -0.623496476022727 1.199e-05 17 -0.623496951145138 7.173e-06 18 -0.623497124939203 4.101e-06 19 -0.623497264323493 2.709e-06 20 -0.623497312739284 1.638e-06 21 -0.623497286367450 1.081e-06 22 -0.623497288979268 6.914e-07 23 -0.623497265443676 3.976e-07 24 -0.623497259497136 2.063e-07 25 -0.623497252901992 1.175e-07 26 -0.623497253400752 7.037e-08 Largest LIA Amplitudes: 9 0 -0.1382899765 11 74 0.1182392302 10 2 -0.0754822281 8 3 -0.0623927356 9 8 0.0374516335 5 1 0.0353940743 7 1 -0.0349871655 11 76 0.0337429059 8 7 0.0300841699 8 4 -0.0286377716 Largest LIjAb Amplitudes: 11 11 73 73 -0.1500689512 10 10 0 0 -0.1491468808 9 10 0 2 -0.0977058922 10 9 2 0 -0.0977058922 9 9 2 2 -0.0908537632 11 11 73 75 0.0808383742 11 11 75 73 0.0808383742 9 10 2 0 -0.0750314842 10 9 0 2 -0.0750314842 9 9 0 0 -0.0736236482 Iterations converged. Overlap = 0.37508253678 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 44.601298960644378 SCF energy (wfn) = -150.685348826199345 Reference energy (file100) = -150.685348826199402 CCSD energy (CC_INFO) = -0.727813676223026 Total CCSD energy (CC_INFO) = -151.413162502422438 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 149.051482464936242 Kinetic energy (corr) = 0.914106934959214 Kinetic energy (total) = 149.965589399895464 -V/T (ref) = 2.010961758543043 -V/T (corr) = 1.796201897599103 -V/T (total) = 2.009652701718572 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.333418755014 5.238561965532 0.000000000000 C 0.117690500034 1.732727668077 0.000000000000 C 0.110052270172 -1.735587901894 0.000000000000 C 0.105675984808 -5.235701731714 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.016643511387 0.133836047995 0.000000000000 2 0.016207002458 0.020532303648 0.000000000000 3 0.000799459365 -0.016670385462 0.000000000000 4 -0.000362950436 -0.137697966180 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.3334187550 5.2385619655 0.0000000000 C 0.1176905000 1.7327276681 0.0000000000 C 0.1100522702 -1.7355879019 0.0000000000 C 0.1056759848 -5.2357017317 0.0000000000 -0.0166435114 0.1338360480 0.0000000000 0.0162070025 0.0205323036 0.0000000000 0.0007994594 -0.0166703855 0.0000000000 -0.0003629504 -0.1376979662 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.534738 1.870503 R(2,3) = 3.468324 1.835358 R(3,4) = 3.500117 1.852182 B(1,2,3) = 3.011420 172.541638 L(2,3,4) = 3.140641 179.945457 l(2,3,4) = 3.141593 180.000000 Current energy : -151.4131625024 Energy change for the previous step: Projected : -0.0446503597 Actual : -0.1140578980 Energy ratio indicates good step: Trust radius increased to 1.000e+00. Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 1.00000 Iter |step| alpha rfo_root ------------------------------------------------ 0 1.16496 1.00000 1 1 1.02731 1.24594 1 2 1.00100 1.30426 1 3 1.00000 1.30655 1 ------------------------------------------------ Norm of target step-size 1.00000 Projected energy change by RFO approximation: 0.0125803452 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.870503 -1.111121 -0.289503 1.581000 2 R(2,3) = 1.835358 -1.271787 -0.331317 1.504041 3 R(3,4) = 1.852182 -1.134458 -0.294007 1.558175 4 B(1,2,3) = 172.541638 -0.000154 -0.223076 172.318562 5 L(2,3,4) = 179.945457 -0.000051 -0.137495 179.807962 6 l(2,3,4) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -151.41316250 -1.14e-01 1.54e-01 1.01e-01 o 6.26e-01 4.08e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.1492279525 2.3173763757 0.0000000000 C 0.0549460783 0.7496156889 0.0000000000 C 0.0480841401 -0.7544092831 0.0000000000 C 0.0461977341 -2.3125827816 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.149227953101 2.317376384806 0.000000000000 C 0.054946078531 0.749615691890 0.000000000000 C 0.048084140325 -0.754409286017 0.000000000000 C 0.046197734245 -2.312582790679 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:06:47 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.149227953101 2.317376384806 0.000000000000 12.000000000000 C 0.054946078531 0.749615691890 0.000000000000 12.000000000000 C 0.048084140325 -0.754409286017 0.000000000000 12.000000000000 C 0.046197734245 -2.312582790679 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 109.76975 B = 0.11839 C = 0.11826 [cm^-1] Rotational constants: A = 3290814.41829 B = 3549.12967 C = 3545.30608 [MHz] Nuclear repulsion = 53.462819446634924 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1056087 shell quartets total. Whereas there are 490545 unique shell quartets. 115.29 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 6.6034737194E-05. Reciprocal condition number of the overlap matrix is 1.1654469709E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.47264476813206 -1.51473e+02 7.85454e-03 @RHF iter 1: -150.92570609615197 5.46939e-01 3.00207e-03 DIIS @RHF iter 2: -150.94881967558550 -2.31136e-02 3.26899e-03 DIIS @RHF iter 3: -151.00019033844382 -5.13707e-02 5.29436e-04 DIIS @RHF iter 4: -151.00544281271874 -5.25247e-03 3.09936e-04 DIIS @RHF iter 5: -151.00791151780311 -2.46871e-03 9.00165e-05 DIIS @RHF iter 6: -151.00812723316557 -2.15715e-04 4.76229e-05 DIIS @RHF iter 7: -151.00815320585713 -2.59727e-05 1.75011e-05 DIIS @RHF iter 8: -151.00815993917072 -6.73331e-06 4.19881e-06 DIIS @RHF iter 9: -151.00816039721272 -4.58042e-07 1.81186e-06 DIIS @RHF iter 10: -151.00816045414965 -5.69369e-08 7.11929e-07 DIIS @RHF iter 11: -151.00816046576767 -1.16180e-08 3.70558e-07 DIIS @RHF iter 12: -151.00816046905101 -3.28333e-09 1.74739e-07 DIIS @RHF iter 13: -151.00816047012430 -1.07329e-09 5.21338e-08 DIIS @RHF iter 14: -151.00816047019890 -7.46070e-11 2.66849e-08 DIIS @RHF iter 15: -151.00816047021863 -1.97247e-11 1.23405e-08 DIIS @RHF iter 16: -151.00816047022352 -4.88853e-12 3.53197e-09 DIIS @RHF iter 17: -151.00816047022371 -1.98952e-13 1.61697e-09 DIIS @RHF iter 18: -151.00816047022394 -2.27374e-13 5.66757e-10 DIIS @RHF iter 19: -151.00816047022391 2.84217e-14 2.66108e-10 DIIS @RHF iter 20: -151.00816047022391 0.00000e+00 7.23652e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.421642 2Ap -11.416125 3Ap -11.389767 4Ap -11.383461 5Ap -1.041898 6Ap -0.945987 7Ap -0.819529 8Ap -0.552855 9Ap -0.506391 10Ap -0.458284 1App -0.422090 11Ap -0.353576 Virtual: 2App -0.072982 12Ap -0.003293 3App 0.048451 13Ap 0.149867 14Ap 0.176829 4App 0.190986 15Ap 0.194182 16Ap 0.252725 17Ap 0.277458 18Ap 0.313997 19Ap 0.316008 5App 0.317777 20Ap 0.355304 21Ap 0.359999 6App 0.369274 7App 0.425004 22Ap 0.425237 23Ap 0.507743 8App 0.514782 24Ap 0.516703 25Ap 0.556420 9App 0.679084 26Ap 0.679173 27Ap 0.708374 28Ap 0.734796 10App 0.772629 29Ap 0.772987 30Ap 0.797799 11App 0.814586 31Ap 0.899445 12App 0.919557 32Ap 0.919777 13App 1.065163 33Ap 1.077441 34Ap 1.082867 14App 1.126958 35Ap 1.129119 36Ap 1.281714 37Ap 1.305540 15App 1.313454 38Ap 1.335486 39Ap 1.480938 40Ap 1.517298 16App 1.560867 41Ap 1.569291 42Ap 1.622998 17App 1.629989 43Ap 1.639237 18App 1.827417 19App 1.836094 44Ap 1.847614 45Ap 1.851018 20App 1.999997 46Ap 2.000097 47Ap 2.067476 48Ap 2.172206 49Ap 2.200784 21App 2.538404 50Ap 2.539313 51Ap 2.602870 52Ap 2.640475 22App 2.775630 53Ap 2.775713 23App 2.790906 54Ap 2.815037 24App 2.853988 55Ap 2.856445 25App 2.875572 56Ap 2.875929 26App 2.971874 57Ap 2.971881 58Ap 3.047481 27App 3.085356 59Ap 3.085804 28App 3.134595 60Ap 3.168746 29App 3.171413 61Ap 3.180037 30App 3.187397 62Ap 3.219462 31App 3.223682 63Ap 3.235800 32App 3.255590 64Ap 3.269820 65Ap 3.271141 33App 3.333796 66Ap 3.337607 34App 3.368700 67Ap 3.368788 68Ap 3.498450 35App 3.501699 69Ap 3.560690 70Ap 3.654628 36App 3.692156 71Ap 3.708712 37App 3.716387 72Ap 3.718825 38App 3.814314 73Ap 3.817782 74Ap 3.984750 75Ap 4.075050 39App 4.261089 76Ap 4.292928 77Ap 4.807439 40App 4.972109 78Ap 4.994187 79Ap 5.280924 80Ap 5.707492 81Ap 22.453785 82Ap 22.630429 83Ap 23.438652 84Ap 24.184648 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.00816047022391 => Energetics <= Nuclear Repulsion Energy = 53.4628194466349242 One-Electron Energy = -307.5187497354809807 Two-Electron Energy = 103.0477698186221573 Total Energy = -151.0081604702239133 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0186 Y: 0.0443 Z: 0.0000 Dipole Moment: [e a0] X: -0.0186 Y: 0.0443 Z: 0.0000 Total: 0.0480 Dipole Moment: [D] X: -0.0472 Y: 0.1127 Z: 0.0000 Total: 0.1221 *** tstop() called on node20 at Tue May 2 13:06:51 2023 Module time: user time = 77.38 seconds = 1.29 minutes system time = 1.98 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5846.90 seconds = 97.45 minutes system time = 302.92 seconds = 5.05 minutes total time = 339 seconds = 5.65 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 13239308 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:06:54 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 53.46281944663492 SCF energy = -151.00816047022391 One-electron energy = -307.51874973200540 Two-electron energy = 103.04776981514674 Reference energy = -151.00816047022374 *** tstop() called on node20 at Tue May 2 13:07:07 2023 Module time: user time = 127.72 seconds = 2.13 minutes system time = 6.79 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 5981.77 seconds = 99.70 minutes system time = 310.42 seconds = 5.17 minutes total time = 355 seconds = 5.92 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 53.462819446634924 SCF energy (wfn) = -151.008160470223913 Reference energy (file100) = -151.008160470223743 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.6490634276292683 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.649063427629268 0.000e+00 0.000000 0.000000 0.000000 0.224460 1 -0.625377665516223 1.491e-01 0.021801 0.079908 0.079908 0.220065 2 -0.657286537243453 8.299e-02 0.019679 0.068947 0.068947 0.245294 3 -0.671519891909877 3.603e-02 0.024993 0.090650 0.090650 0.263752 4 -0.671814631177301 1.341e-02 0.026517 0.095950 0.095950 0.270776 5 -0.672332670207179 5.947e-03 0.027276 0.099362 0.099362 0.274499 6 -0.672500228068879 2.460e-03 0.027559 0.100720 0.100720 0.275812 7 -0.672418176613563 1.245e-03 0.027655 0.101031 0.101031 0.276030 8 -0.672403090919341 5.207e-04 0.027712 0.101265 0.101265 0.276155 9 -0.672415245999402 2.799e-04 0.027749 0.101368 0.101368 0.276235 10 -0.672402097791714 1.357e-04 0.027771 0.101430 0.101430 0.276264 11 -0.672405706341766 5.997e-05 0.027774 0.101436 0.101436 0.276275 12 -0.672402561037141 3.059e-05 0.027777 0.101441 0.101441 0.276277 13 -0.672401205874649 1.132e-05 0.027777 0.101440 0.101440 0.276277 14 -0.672401319355417 5.261e-06 0.027777 0.101440 0.101440 0.276277 15 -0.672401325015835 3.009e-06 0.027777 0.101440 0.101440 0.276277 16 -0.672401250200600 1.596e-06 0.027777 0.101440 0.101440 0.276277 17 -0.672401264345357 8.848e-07 0.027777 0.101440 0.101440 0.276277 18 -0.672401251155661 4.935e-07 0.027777 0.101440 0.101440 0.276277 19 -0.672401230036259 2.533e-07 0.027777 0.101440 0.101440 0.276277 20 -0.672401231767786 1.337e-07 0.027776 0.101440 0.101440 0.276277 21 -0.672401229069897 6.605e-08 0.027776 0.101440 0.101440 0.276277 Iterations converged. Largest TIA Amplitudes: 11 74 0.0857220209 11 76 0.0495856480 9 0 0.0429559135 10 9 0.0386615647 9 7 -0.0262014289 7 1 0.0238640525 10 29 0.0188024133 7 2 0.0171232536 11 88 0.0170637295 10 12 -0.0149617357 Largest TIjAb Amplitudes: 10 10 0 0 -0.1709376474 11 11 73 73 -0.1310382287 11 11 73 75 0.0744558194 11 11 75 73 0.0744558194 9 9 0 0 -0.0632341837 9 10 0 2 0.0544338959 10 9 2 0 0.0544338959 11 11 75 75 -0.0536581236 9 10 0 1 -0.0524093459 10 9 1 0 -0.0524093459 SCF energy (wfn) = -151.008160470223913 Reference energy (file100) = -151.008160470223743 Opposite-spin MP2 correlation energy = -0.505041364818998 Same-spin MP2 correlation energy = -0.144022062810270 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.649063427629268 * MP2 total energy = -151.657223897853015 Opposite-spin CCSD correlation energy = -0.553911276051484 Same-spin CCSD correlation energy = -0.118489953018414 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.672401229069897 * CCSD total energy = -151.680561699293634 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 53.462819446634924 Reference (wfn) = 0 SCF energy (wfn) = -151.008160470223913 Reference energy (CC_INFO) = -151.008160470223743 CCSD energy (CC_INFO) = -0.672401229069897 Total CCSD energy (CC_INFO) = -151.680561699293634 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.672971278870919 7.037e-08 1 -0.626144875170320 5.631e-02 2 -0.623115471558521 1.777e-02 3 -0.620801417657078 9.424e-03 4 -0.620453686445218 4.827e-03 5 -0.620766645311923 2.595e-03 6 -0.620712075092531 1.155e-03 7 -0.620761579558739 5.067e-04 8 -0.620778937842943 1.976e-04 9 -0.620785635877660 9.449e-05 10 -0.620787879726094 4.271e-05 11 -0.620786728043772 2.156e-05 12 -0.620786601807320 1.030e-05 13 -0.620786544955723 5.217e-06 14 -0.620786379781768 2.669e-06 15 -0.620786369640697 1.407e-06 16 -0.620786365065838 8.460e-07 17 -0.620786371695832 4.565e-07 18 -0.620786385239563 2.155e-07 19 -0.620786390291102 1.215e-07 20 -0.620786391248736 6.480e-08 Largest LIA Amplitudes: 11 74 0.0482317865 9 0 0.0333377871 11 76 0.0296745814 10 9 0.0248917677 7 1 0.0177872772 9 7 -0.0170052747 10 29 0.0128197539 7 2 0.0127819476 7 6 -0.0121586338 7 4 -0.0113900057 Largest LIjAb Amplitudes: 10 10 0 0 -0.1522201941 11 11 73 73 -0.1133663172 11 11 73 75 0.0671258212 11 11 75 73 0.0671258212 9 9 0 0 -0.0515856043 11 11 75 75 -0.0501476523 9 10 0 2 0.0497558117 10 9 2 0 0.0497558117 9 10 0 1 -0.0478440681 10 9 1 0 -0.0478440681 Iterations converged. Overlap = 0.63649619086 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 53.462819446634924 SCF energy (wfn) = -151.008160470223913 Reference energy (file100) = -151.008160470223743 CCSD energy (CC_INFO) = -0.672401229069897 Total CCSD energy (CC_INFO) = -151.680561699293634 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 149.337904132716574 Kinetic energy (corr) = 1.032806931845383 Kinetic energy (total) = 150.370711064561959 -V/T (ref) = 2.011184409927320 -V/T (corr) = 1.651042521440550 -V/T (total) = 2.008710809608191 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.281999961624 4.379206696887 0.000000000000 C 0.103833040091 1.416568357017 0.000000000000 C 0.090865856192 -1.425626937075 0.000000000000 C 0.087301065340 -4.370148116829 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.019607669683 0.145296448333 0.000000000000 2 0.020883072232 0.012829766814 0.000000000000 3 -0.000945240001 -0.013267110777 0.000000000000 4 -0.000330162548 -0.144859104372 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.2819999616 4.3792066969 0.0000000000 C 0.1038330401 1.4165683570 0.0000000000 C 0.0908658562 -1.4256269371 0.0000000000 C 0.0873010653 -4.3701481168 0.0000000000 -0.0196076697 0.1452964483 0.0000000000 0.0208830722 0.0128297668 0.0000000000 -0.0009452400 -0.0132671108 0.0000000000 -0.0003301625 -0.1448591044 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.987657 1.581000 R(2,3) = 2.842225 1.504041 R(3,4) = 2.944523 1.558175 B(1,2,3) = 3.007526 172.318562 L(2,3,4) = 3.138241 179.807962 l(2,3,4) = 3.141593 180.000000 Current energy : -151.6805616993 Energy change for the previous step: Projected : 0.0125803452 Actual : -0.2673991969 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 6.26e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 1.00000 Iter |step| alpha rfo_root ------------------------------------------------ 0 1.06739 1.00000 1 1 1.00567 1.11855 1 2 1.00005 1.13042 1 3 1.00000 1.13052 1 ------------------------------------------------ Norm of target step-size 1.00000 Projected energy change by RFO approximation: -0.2728868541 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.581000 -1.207895 -0.300240 1.280760 2 R(2,3) = 1.504041 -1.302792 -0.321165 1.182876 3 R(3,4) = 1.558175 -1.193456 -0.294485 1.263689 4 B(1,2,3) = 172.318562 0.000154 0.425298 172.743860 5 L(2,3,4) = 179.807962 -0.000035 -0.100019 179.707942 6 l(2,3,4) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -151.68056170 -2.67e-01 1.58e-01 1.06e-01 o 6.07e-01 4.08e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.1170172121 1.8606152077 0.0000000000 C 0.0407071384 0.5896037399 0.0000000000 C 0.0369442706 -0.5932659031 0.0000000000 C 0.0393658031 -1.8569530446 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.117017212551 1.860615215034 0.000000000000 C 0.040707138544 0.589603742253 0.000000000000 C 0.036944270781 -0.593265905388 0.000000000000 C 0.039365803226 -1.856953051899 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:09:07 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.117017212551 1.860615215034 0.000000000000 12.000000000000 C 0.040707138544 0.589603742253 0.000000000000 12.000000000000 C 0.036944270781 -0.593265905388 0.000000000000 12.000000000000 C 0.039365803226 -1.856953051899 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 192.48431 B = 0.18434 C = 0.18416 [cm^-1] Rotational constants: A = 5770534.31834 B = 5526.36480 C = 5521.07733 [MHz] Nuclear repulsion = 66.709251418992622 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1118611 shell quartets total. Whereas there are 490545 unique shell quartets. 128.03 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.4452043090E-05. Reciprocal condition number of the overlap matrix is 2.1448306147E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.95045791679499 -1.51950e+02 1.32532e-02 @RHF iter 1: -151.12872822052086 8.21730e-01 2.73812e-03 DIIS @RHF iter 2: -151.15516053100421 -2.64323e-02 2.04629e-03 DIIS @RHF iter 3: -151.17155954442285 -1.63990e-02 1.92779e-04 DIIS @RHF iter 4: -151.17188689299394 -3.27349e-04 7.31829e-05 DIIS @RHF iter 5: -151.17194863553775 -6.17425e-05 2.18976e-05 DIIS @RHF iter 6: -151.17195692632984 -8.29079e-06 8.04610e-06 DIIS @RHF iter 7: -151.17195760051251 -6.74183e-07 3.21811e-06 DIIS @RHF iter 8: -151.17195774537396 -1.44861e-07 8.74352e-07 DIIS @RHF iter 9: -151.17195775961451 -1.42406e-08 3.87054e-07 DIIS @RHF iter 10: -151.17195776194691 -2.33240e-09 1.67804e-07 DIIS @RHF iter 11: -151.17195776283361 -8.86700e-10 7.66387e-08 DIIS @RHF iter 12: -151.17195776300682 -1.73202e-10 1.55715e-08 DIIS @RHF iter 13: -151.17195776301142 -4.60432e-12 3.19258e-09 DIIS @RHF iter 14: -151.17195776301159 -1.70530e-13 1.03415e-09 DIIS @RHF iter 15: -151.17195776301142 1.70530e-13 3.76849e-10 DIIS @RHF iter 16: -151.17195776301151 -8.52651e-14 1.29797e-10 DIIS @RHF iter 17: -151.17195776301145 5.68434e-14 3.43456e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.346263 2Ap -11.339284 3Ap -11.300061 4Ap -11.292744 5Ap -1.179603 6Ap -1.051803 7Ap -0.929292 8Ap -0.570448 1App -0.529301 9Ap -0.512199 10Ap -0.502679 11Ap -0.385159 Virtual: 2App -0.082284 12Ap 0.055349 3App 0.094777 13Ap 0.177426 14Ap 0.197551 15Ap 0.271560 4App 0.279944 16Ap 0.293119 5App 0.295184 17Ap 0.302467 18Ap 0.307928 19Ap 0.387662 20Ap 0.411931 6App 0.422720 7App 0.438986 21Ap 0.440384 22Ap 0.489535 23Ap 0.561742 8App 0.565515 24Ap 0.639736 9App 0.647951 25Ap 0.649856 26Ap 0.675226 27Ap 0.684595 10App 0.776265 28Ap 0.776850 29Ap 0.880594 11App 0.966193 30Ap 0.970467 12App 0.987420 31Ap 0.998410 32Ap 1.012169 33Ap 1.120907 13App 1.229960 34Ap 1.240662 14App 1.284479 35Ap 1.286524 36Ap 1.404727 37Ap 1.484193 15App 1.545616 38Ap 1.558255 39Ap 1.644571 16App 1.658416 40Ap 1.662409 41Ap 1.685044 17App 1.715972 42Ap 1.727542 43Ap 1.793535 18App 1.840882 19App 1.859433 44Ap 1.875156 45Ap 1.913022 46Ap 1.966581 47Ap 2.072288 20App 2.159629 48Ap 2.205245 49Ap 2.428979 21App 2.643078 50Ap 2.643095 22App 2.652961 51Ap 2.653946 52Ap 2.712249 23App 2.823325 53Ap 2.823343 24App 2.918083 54Ap 2.918322 55Ap 2.989866 25App 3.006701 56Ap 3.009592 26App 3.028874 57Ap 3.030575 58Ap 3.040173 27App 3.040315 59Ap 3.149293 28App 3.249531 60Ap 3.260929 29App 3.275635 61Ap 3.289884 30App 3.304666 62Ap 3.306259 31App 3.324460 63Ap 3.333302 32App 3.364432 64Ap 3.375338 65Ap 3.383993 33App 3.495585 66Ap 3.496508 67Ap 3.657221 34App 3.775023 68Ap 3.778530 35App 3.832305 69Ap 3.834776 36App 3.854282 70Ap 3.882278 71Ap 4.059172 72Ap 4.422322 37App 4.470441 73Ap 4.491327 38App 4.610541 74Ap 4.619026 75Ap 4.845904 76Ap 5.265088 39App 5.292891 40App 5.319352 77Ap 5.324327 78Ap 5.354142 79Ap 5.990975 80Ap 6.041575 81Ap 22.985014 82Ap 23.329634 83Ap 24.700887 84Ap 24.800289 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.17195776301145 => Energetics <= Nuclear Repulsion Energy = 66.7092514189926220 One-Electron Energy = -333.8847481954026080 Two-Electron Energy = 116.0035390133985516 Total Energy = -151.1719577630114486 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0393 Y: 0.0423 Z: 0.0000 Dipole Moment: [e a0] X: 0.0393 Y: 0.0423 Z: 0.0000 Total: 0.0577 Dipole Moment: [D] X: 0.0998 Y: 0.1075 Z: 0.0000 Total: 0.1467 *** tstop() called on node20 at Tue May 2 13:09:11 2023 Module time: user time = 72.77 seconds = 1.21 minutes system time = 1.77 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 8043.89 seconds = 134.06 minutes system time = 417.53 seconds = 6.96 minutes total time = 479 seconds = 7.98 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14459399 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:09:14 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 66.70925141899262 SCF energy = -151.17195776301145 One-electron energy = -333.88474819055551 Two-electron energy = 116.00353900855146 Reference energy = -151.17195776301145 *** tstop() called on node20 at Tue May 2 13:09:27 2023 Module time: user time = 121.05 seconds = 2.02 minutes system time = 6.59 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 8172.05 seconds = 136.20 minutes system time = 424.81 seconds = 7.08 minutes total time = 495 seconds = 8.25 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 66.709251418992622 SCF energy (wfn) = -151.171957763011449 Reference energy (file100) = -151.171957763011449 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.5842530340093836 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.584253034009384 0.000e+00 0.000000 0.000000 0.000000 0.182814 1 -0.591688346835123 1.002e-01 0.013604 0.050418 0.050418 0.186017 2 -0.610979840729109 4.660e-02 0.013260 0.047428 0.047428 0.203141 3 -0.618953745233731 2.333e-02 0.016777 0.060652 0.060652 0.213414 4 -0.618532288963978 7.000e-03 0.017344 0.062521 0.062521 0.216129 5 -0.618675589500816 3.145e-03 0.017581 0.063232 0.063232 0.217360 6 -0.618714383496616 1.168e-03 0.017601 0.063258 0.063258 0.217614 7 -0.618697328885468 5.999e-04 0.017588 0.063119 0.063119 0.217667 8 -0.618695277416301 2.897e-04 0.017582 0.063061 0.063061 0.217732 9 -0.618705227281768 1.555e-04 0.017581 0.063056 0.063056 0.217781 10 -0.618696238746855 8.789e-05 0.017579 0.063044 0.063044 0.217809 11 -0.618699076574430 3.755e-05 0.017577 0.063045 0.063045 0.217826 12 -0.618697787966216 1.316e-05 0.017578 0.063050 0.063050 0.217827 13 -0.618697870453799 5.306e-06 0.017578 0.063050 0.063050 0.217829 14 -0.618697936833322 2.312e-06 0.017578 0.063051 0.063051 0.217829 15 -0.618697942420716 1.073e-06 0.017578 0.063051 0.063051 0.217829 16 -0.618697941512567 6.176e-07 0.017578 0.063051 0.063051 0.217829 17 -0.618697941574411 3.993e-07 0.017578 0.063052 0.063052 0.217829 18 -0.618697938680080 2.117e-07 0.017578 0.063052 0.063052 0.217829 19 -0.618697935050943 1.083e-07 0.017578 0.063052 0.063052 0.217829 20 -0.618697935664846 5.856e-08 0.017578 0.063052 0.063052 0.217829 Iterations converged. Largest TIA Amplitudes: 11 74 0.0489208236 11 76 0.0344819588 10 8 -0.0314556302 7 0 0.0299988979 10 30 0.0137967701 11 78 0.0127370167 8 10 0.0124828157 11 87 0.0120884952 8 14 0.0112767461 7 4 0.0097665202 Largest TIjAb Amplitudes: 10 10 0 0 -0.1235202383 11 11 73 73 -0.1016681021 8 8 73 73 -0.0483972070 9 9 73 73 -0.0467168240 11 11 73 75 0.0450859927 11 11 75 73 0.0450859927 10 10 73 73 -0.0437722844 10 11 0 73 0.0436881553 11 10 73 0 0.0436881553 8 8 74 74 -0.0419922315 SCF energy (wfn) = -151.171957763011449 Reference energy (file100) = -151.171957763011449 Opposite-spin MP2 correlation energy = -0.455140313533008 Same-spin MP2 correlation energy = -0.129112720476375 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.584253034009384 * MP2 total energy = -151.756210797020827 Opposite-spin CCSD correlation energy = -0.502153071261543 Same-spin CCSD correlation energy = -0.116544864403302 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618697935664846 * CCSD total energy = -151.790655698676289 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 66.709251418992622 Reference (wfn) = 0 SCF energy (wfn) = -151.171957763011449 Reference energy (CC_INFO) = -151.171957763011449 CCSD energy (CC_INFO) = -0.618697935664846 Total CCSD energy (CC_INFO) = -151.790655698676289 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.618848725294500 6.480e-08 1 -0.590574228674919 3.203e-02 2 -0.588138266682074 9.664e-03 3 -0.587001589347853 4.724e-03 4 -0.586892259900897 1.935e-03 5 -0.586987526375896 7.902e-04 6 -0.586964671011539 3.046e-04 7 -0.586970506954278 1.479e-04 8 -0.586974940880691 8.024e-05 9 -0.586974704263148 4.576e-05 10 -0.586975623113417 2.637e-05 11 -0.586974664193924 1.240e-05 12 -0.586974503408900 4.394e-06 13 -0.586974461227523 2.086e-06 14 -0.586974406273404 9.196e-07 15 -0.586974409488989 4.460e-07 16 -0.586974402859447 2.041e-07 17 -0.586974405596044 1.109e-07 18 -0.586974406095040 5.613e-08 Largest LIA Amplitudes: 11 74 0.0306923878 7 0 0.0259300731 11 76 0.0241998490 10 8 -0.0226527892 8 10 0.0115484956 10 30 0.0102052346 8 14 0.0100013622 11 87 0.0090136778 11 78 0.0080224846 9 15 0.0077006224 Largest LIjAb Amplitudes: 10 10 0 0 -0.1130682680 11 11 73 73 -0.0913939868 8 8 73 73 -0.0441958588 9 9 73 73 -0.0426727755 11 11 73 75 0.0412769896 11 11 75 73 0.0412769896 8 8 74 74 -0.0402785056 10 10 73 73 -0.0388680996 9 9 74 74 -0.0387090982 8 9 73 74 -0.0367418907 Iterations converged. Overlap = 0.74272684398 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 66.709251418992622 SCF energy (wfn) = -151.171957763011449 Reference energy (file100) = -151.171957763011449 CCSD energy (CC_INFO) = -0.618697935664846 Total CCSD energy (CC_INFO) = -151.790655698676289 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 151.710081157620863 Kinetic energy (corr) = 0.708616033558012 Kinetic energy (total) = 152.418697191178865 -V/T (ref) = 1.996452949003104 -V/T (corr) = 1.873107446579100 -V/T (total) = 1.995879498355016 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.221130483686 3.516053181274 0.000000000000 C 0.076925343200 1.114189595403 0.000000000000 C 0.069814553681 -1.121110080754 0.000000000000 C 0.074390586806 -3.509132695922 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001353601914 -0.045174057530 0.000000000000 2 0.002818234107 -0.154949366565 0.000000000000 3 -0.004264430139 0.131505014890 0.000000000000 4 0.000092594118 0.068618409189 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.2211304837 3.5160531813 0.0000000000 C 0.0769253432 1.1141895954 0.0000000000 C 0.0698145537 -1.1211100808 0.0000000000 C 0.0743905868 -3.5091326959 0.0000000000 0.0013536019 -0.0451740575 0.0000000000 0.0028182341 -0.1549493666 0.0000000000 -0.0042644301 0.1315050149 0.0000000000 0.0000925941 0.0686184092 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.420286 1.280760 R(2,3) = 2.235311 1.182876 R(3,4) = 2.388027 1.263689 B(1,2,3) = 3.014949 172.743860 L(2,3,4) = 3.136495 179.707942 l(2,3,4) = 3.141593 180.000000 Current energy : -151.7906556987 Energy change for the previous step: Projected : -0.2728868541 Actual : -0.1100939994 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 6.07e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 1.23e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.66390 Projected energy change by RFO approximation: -0.0505290787 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.280760 0.370717 0.068872 1.349632 2 R(2,3) = 1.182876 1.648644 0.326993 1.509868 3 R(3,4) = 1.263689 0.565325 0.108047 1.371736 4 B(1,2,3) = 172.743860 0.000777 0.991005 173.734865 5 L(2,3,4) = 179.707942 0.000041 0.078712 179.786655 6 l(2,3,4) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -151.79065570 -1.10e-01 2.00e-01 8.84e-02 o 6.18e-01 2.71e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.1219584669 2.1034769450 0.0000000000 C 0.0318404432 0.7626367154 0.0000000000 C 0.0391739116 -0.7472138766 0.0000000000 C 0.0509441120 -2.1188997837 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.121958467372 2.103476953223 0.000000000000 C 0.031840443332 0.762636718398 0.000000000000 C 0.039173911801 -0.747213879557 0.000000000000 C 0.050944112239 -2.118899792064 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:11:22 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.121958467372 2.103476953223 0.000000000000 12.000000000000 C 0.031840443332 0.762636718398 0.000000000000 12.000000000000 C 0.039173911801 -0.747213879557 0.000000000000 12.000000000000 C 0.050944112239 -2.118899792064 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 218.41745 B = 0.13953 C = 0.13944 [cm^-1] Rotational constants: A = 6547990.42140 B = 4183.09654 C = 4180.42593 [MHz] Nuclear repulsion = 58.411374460635308 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1087513 shell quartets total. Whereas there are 490545 unique shell quartets. 121.69 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 3.5971006445E-05. Reciprocal condition number of the overlap matrix is 5.9723871176E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -150.75494314040657 -1.50755e+02 1.18333e-02 @RHF iter 1: -151.08833069811871 -3.33388e-01 2.45484e-03 DIIS @RHF iter 2: -151.10366357000061 -1.53329e-02 2.07336e-03 DIIS @RHF iter 3: -151.12315553634065 -1.94920e-02 1.28738e-04 DIIS @RHF iter 4: -151.12331734224847 -1.61806e-04 5.52265e-05 DIIS @RHF iter 5: -151.12335565584311 -3.83136e-05 1.55218e-05 DIIS @RHF iter 6: -151.12336054638288 -4.89054e-06 1.16990e-05 DIIS @RHF iter 7: -151.12336168193855 -1.13556e-06 4.73712e-06 DIIS @RHF iter 8: -151.12336245593283 -7.73994e-07 2.74553e-06 DIIS @RHF iter 9: -151.12336266002450 -2.04092e-07 8.22202e-07 DIIS @RHF iter 10: -151.12336267134486 -1.13204e-08 3.55700e-07 DIIS @RHF iter 11: -151.12336267360217 -2.25731e-09 8.57099e-08 DIIS @RHF iter 12: -151.12336267374405 -1.41881e-10 2.86573e-08 DIIS @RHF iter 13: -151.12336267376119 -1.71383e-11 7.05116e-09 DIIS @RHF iter 14: -151.12336267376193 -7.38964e-13 1.54596e-09 DIIS @RHF iter 15: -151.12336267376196 -2.84217e-14 4.15659e-10 DIIS @RHF iter 16: -151.12336267376207 -1.13687e-13 1.40590e-10 DIIS @RHF iter 17: -151.12336267376216 -8.52651e-14 5.34126e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.378267 2Ap -11.373610 3Ap -11.368929 4Ap -11.363559 5Ap -1.098349 6Ap -1.031149 7Ap -0.835227 8Ap -0.531393 9Ap -0.506756 10Ap -0.505745 1App -0.445068 11Ap -0.400229 Virtual: 2App -0.107233 12Ap 0.050432 3App 0.082426 13Ap 0.184038 14Ap 0.189148 15Ap 0.213993 4App 0.226897 16Ap 0.277738 17Ap 0.295571 18Ap 0.300169 5App 0.302530 19Ap 0.323353 20Ap 0.373187 21Ap 0.377995 6App 0.382016 22Ap 0.441480 7App 0.441728 23Ap 0.524909 8App 0.527187 24Ap 0.565608 9App 0.662163 25Ap 0.662344 26Ap 0.667986 27Ap 0.715545 10App 0.761953 28Ap 0.762284 29Ap 0.772870 11App 0.875434 30Ap 0.886196 12App 0.950924 31Ap 0.951131 32Ap 0.984853 33Ap 1.040524 13App 1.142996 34Ap 1.154344 14App 1.177655 35Ap 1.181720 36Ap 1.323272 37Ap 1.359783 15App 1.390212 38Ap 1.408151 39Ap 1.504470 40Ap 1.571324 16App 1.632276 41Ap 1.639081 17App 1.639534 42Ap 1.646693 43Ap 1.745561 18App 1.852804 44Ap 1.871204 19App 1.879920 45Ap 1.905115 46Ap 2.022506 20App 2.029568 47Ap 2.104037 48Ap 2.128528 49Ap 2.342909 50Ap 2.550884 21App 2.552112 51Ap 2.591788 52Ap 2.651552 22App 2.723212 53Ap 2.723225 23App 2.816420 54Ap 2.816435 24App 2.858992 55Ap 2.859573 25App 2.898830 56Ap 2.925378 26App 3.036643 57Ap 3.036659 27App 3.121128 58Ap 3.139867 28App 3.144118 59Ap 3.149674 29App 3.164560 60Ap 3.165654 30App 3.200065 61Ap 3.205470 31App 3.250309 62Ap 3.252050 63Ap 3.292346 32App 3.292946 64Ap 3.330097 65Ap 3.374048 33App 3.397710 66Ap 3.397941 67Ap 3.524668 34App 3.525637 68Ap 3.585381 35App 3.623564 69Ap 3.631739 36App 3.733333 70Ap 3.738364 71Ap 3.768443 72Ap 4.014786 37App 4.018038 73Ap 4.077050 38App 4.082501 74Ap 4.181935 75Ap 4.516844 39App 4.701999 76Ap 4.729497 77Ap 4.918777 40App 5.242991 78Ap 5.266708 79Ap 5.357417 80Ap 5.670149 81Ap 22.755875 82Ap 22.982192 83Ap 23.814800 84Ap 24.578623 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.12336267376216 => Energetics <= Nuclear Repulsion Energy = 58.4113744606353080 One-Electron Energy = -317.3929146834951780 Two-Electron Energy = 107.8581775490976895 Total Energy = -151.1233626737621591 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0192 Y: -0.0706 Z: 0.0000 Dipole Moment: [e a0] X: 0.0192 Y: -0.0706 Z: 0.0000 Total: 0.0732 Dipole Moment: [D] X: 0.0489 Y: -0.1795 Z: 0.0000 Total: 0.1861 *** tstop() called on node20 at Tue May 2 13:11:25 2023 Module time: user time = 73.93 seconds = 1.23 minutes system time = 1.96 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 10095.05 seconds = 168.25 minutes system time = 525.11 seconds = 8.75 minutes total time = 613 seconds = 10.22 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 13787484 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:11:28 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 58.41137446063531 SCF energy = -151.12336267376216 One-electron energy = -317.39291468126282 Two-electron energy = 107.85817754686519 Reference energy = -151.12336267376233 *** tstop() called on node20 at Tue May 2 13:11:41 2023 Module time: user time = 119.40 seconds = 1.99 minutes system time = 6.64 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 10221.27 seconds = 170.35 minutes system time = 532.43 seconds = 8.87 minutes total time = 629 seconds = 10.48 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 58.411374460635308 SCF energy (wfn) = -151.123362673762159 Reference energy (file100) = -151.123362673762330 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.6181232320774181 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.618123232077418 0.000e+00 0.000000 0.000000 0.000000 0.233315 1 -0.609952252873646 1.234e-01 0.017514 0.068088 0.068088 0.216927 2 -0.634979665261748 6.418e-02 0.016284 0.061369 0.061369 0.243926 3 -0.646117658648382 2.789e-02 0.020375 0.077466 0.077466 0.259284 4 -0.645824576836590 8.649e-03 0.021034 0.079631 0.079631 0.262346 5 -0.646073817221532 3.735e-03 0.021339 0.080762 0.080762 0.264319 6 -0.646150110006974 1.265e-03 0.021384 0.080906 0.080906 0.264456 7 -0.646129331891944 6.229e-04 0.021383 0.080852 0.080852 0.264324 8 -0.646125123986467 2.405e-04 0.021388 0.080848 0.080848 0.264271 9 -0.646132851779673 1.283e-04 0.021391 0.080850 0.080850 0.264251 10 -0.646126573914876 6.646e-05 0.021392 0.080844 0.080844 0.264232 11 -0.646129202198086 3.232e-05 0.021392 0.080846 0.080846 0.264237 12 -0.646127619666089 1.606e-05 0.021392 0.080845 0.080845 0.264236 13 -0.646127619238284 6.949e-06 0.021392 0.080844 0.080844 0.264237 14 -0.646127497803711 3.027e-06 0.021392 0.080845 0.080845 0.264237 15 -0.646127500031228 1.418e-06 0.021392 0.080845 0.080845 0.264237 16 -0.646127475038090 6.851e-07 0.021392 0.080845 0.080845 0.264237 17 -0.646127462027540 4.023e-07 0.021392 0.080845 0.080845 0.264237 18 -0.646127464787650 1.877e-07 0.021392 0.080845 0.080845 0.264237 19 -0.646127462931711 1.071e-07 0.021392 0.080845 0.080845 0.264237 20 -0.646127462586168 4.699e-08 0.021392 0.080845 0.080845 0.264237 Iterations converged. Largest TIA Amplitudes: 11 74 0.0589483036 11 76 0.0507662460 10 8 -0.0279838893 7 4 0.0221336065 9 0 -0.0210925376 7 2 0.0185870597 7 7 -0.0184836607 9 6 0.0164482458 10 30 -0.0150769091 11 87 0.0132752926 Largest TIjAb Amplitudes: 11 11 73 73 -0.1759372114 10 10 0 0 -0.1019511529 11 11 73 75 0.0672495445 11 11 75 73 0.0672495445 9 9 0 0 -0.0537581006 9 10 0 3 0.0480422769 10 9 3 0 0.0480422769 7 7 74 74 -0.0408827679 7 7 73 73 -0.0401463126 8 8 73 73 -0.0378983333 SCF energy (wfn) = -151.123362673762159 Reference energy (file100) = -151.123362673762330 Opposite-spin MP2 correlation energy = -0.482204242417252 Same-spin MP2 correlation energy = -0.135918989660166 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.618123232077418 * MP2 total energy = -151.741485905839738 Opposite-spin CCSD correlation energy = -0.529641315267410 Same-spin CCSD correlation energy = -0.116486147318760 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.646127462586168 * CCSD total energy = -151.769490136348509 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 58.411374460635308 Reference (wfn) = 0 SCF energy (wfn) = -151.123362673762159 Reference energy (CC_INFO) = -151.123362673762330 CCSD energy (CC_INFO) = -0.646127462586168 Total CCSD energy (CC_INFO) = -151.769490136348509 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.646525656204328 5.613e-08 1 -0.609329933151989 4.331e-02 2 -0.606818433188413 1.375e-02 3 -0.604942152954596 6.759e-03 4 -0.604906338936819 2.936e-03 5 -0.605036939861966 1.291e-03 6 -0.605014090120838 4.939e-04 7 -0.605025825637989 2.246e-04 8 -0.605034756257401 9.656e-05 9 -0.605036097879681 4.821e-05 10 -0.605037321461121 2.470e-05 11 -0.605036397655010 1.418e-05 12 -0.605036307131456 7.119e-06 13 -0.605036226146732 3.701e-06 14 -0.605036104071793 1.826e-06 15 -0.605036115579269 9.004e-07 16 -0.605036088859930 4.635e-07 17 -0.605036095173446 2.553e-07 18 -0.605036097476290 1.196e-07 19 -0.605036099877342 6.445e-08 Largest LIA Amplitudes: 11 74 0.0343170799 11 76 0.0338633670 7 7 -0.0182691133 10 8 -0.0181107413 7 4 0.0177160120 9 0 -0.0153118259 7 2 0.0139374297 9 6 0.0108878727 10 30 -0.0108311500 9 18 0.0101166666 Largest LIjAb Amplitudes: 11 11 73 73 -0.1525744067 10 10 0 0 -0.0934848561 11 11 73 75 0.0605233375 11 11 75 73 0.0605233375 9 9 0 0 -0.0488549642 9 10 0 3 0.0450640605 10 9 3 0 0.0450640605 7 7 74 74 -0.0392391404 7 7 73 73 -0.0353502879 8 8 73 73 -0.0338440967 Iterations converged. Overlap = 0.69210012959 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 58.411374460635308 SCF energy (wfn) = -151.123362673762159 Reference energy (file100) = -151.123362673762330 CCSD energy (CC_INFO) = -0.646127462586168 Total CCSD energy (CC_INFO) = -151.769490136348509 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.107078997876101 Kinetic energy (corr) = 0.904478329281112 Kinetic energy (total) = 151.011557327157220 -V/T (ref) = 2.006770391394403 -V/T (corr) = 1.714364779861246 -V/T (total) = 2.005019038427299 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.230468102013 3.974995352804 0.000000000000 C 0.060169717610 1.441174530990 0.000000000000 C 0.074027964566 -1.412029589504 0.000000000000 C 0.096270419837 -4.004140294290 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.007030425865 0.049305630225 0.000000000000 2 0.007497176144 0.100289281345 0.000000000000 3 -0.001014298192 -0.082236944588 0.000000000000 4 0.000547547913 -0.067357966981 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.2304681020 3.9749953528 0.0000000000 C 0.0601697176 1.4411745310 0.0000000000 C 0.0740279646 -1.4120295895 0.0000000000 C 0.0962704198 -4.0041402943 0.0000000000 -0.0070304259 0.0493056302 0.0000000000 0.0074971761 0.1002892813 0.0000000000 -0.0010142982 -0.0822369446 0.0000000000 0.0005475479 -0.0673579670 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.550435 1.349632 R(2,3) = 2.853238 1.509868 R(3,4) = 2.592206 1.371736 B(1,2,3) = 3.032245 173.734865 L(2,3,4) = 3.137869 179.786655 l(2,3,4) = 3.141593 180.000000 Current energy : -151.7694901363 Energy change for the previous step: Projected : -0.0505290787 Actual : 0.0211655623 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 6.18e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 4. Change in internal coordinate of 9.84e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Change in internal coordinate of 1.26e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 1. Steps to be used in Hessian update: 3 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.61266 Projected energy change by RFO approximation: -0.2039911641 Newly linear bends that need to be incorporated into the internal coordinates: 1 2 3 The INTCO_EXCEPTion handler: New linear angles Dynamic level is 0. exc.g_really_quit() is 0. Restarting with new internal coordinates at same level. Removing binary optimization data file. Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.117017212551 1.860615215034 0.000000000000 C 0.040707138544 0.589603742253 0.000000000000 C 0.036944270781 -0.593265905388 0.000000000000 C 0.039365803226 -1.856953051899 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:13:33 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.117017212551 1.860615215034 0.000000000000 12.000000000000 C 0.040707138544 0.589603742253 0.000000000000 12.000000000000 C 0.036944270781 -0.593265905388 0.000000000000 12.000000000000 C 0.039365803226 -1.856953051899 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 192.48431 B = 0.18434 C = 0.18416 [cm^-1] Rotational constants: A = 5770534.31834 B = 5526.36480 C = 5521.07733 [MHz] Nuclear repulsion = 66.709251418992622 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1118611 shell quartets total. Whereas there are 490545 unique shell quartets. 128.03 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.4452043090E-05. Reciprocal condition number of the overlap matrix is 2.1448306147E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.66957787031379 -1.51670e+02 1.00257e-02 @RHF iter 1: -151.15596333107050 5.13615e-01 1.69962e-03 DIIS @RHF iter 2: -151.16530558225742 -9.34225e-03 1.28791e-03 DIIS @RHF iter 3: -151.17184386371554 -6.53828e-03 1.05612e-04 DIIS @RHF iter 4: -151.17194215787572 -9.82942e-05 3.11234e-05 DIIS @RHF iter 5: -151.17195470491563 -1.25470e-05 1.09464e-05 DIIS @RHF iter 6: -151.17195705573306 -2.35082e-06 4.12481e-06 DIIS @RHF iter 7: -151.17195758310129 -5.27368e-07 2.52325e-06 DIIS @RHF iter 8: -151.17195773438377 -1.51282e-07 9.68789e-07 DIIS @RHF iter 9: -151.17195776141585 -2.70321e-08 3.50306e-07 DIIS @RHF iter 10: -151.17195776268892 -1.27307e-09 1.25882e-07 DIIS @RHF iter 11: -151.17195776298155 -2.92630e-10 3.73800e-08 DIIS @RHF iter 12: -151.17195776301114 -2.95870e-11 6.48382e-09 DIIS @RHF iter 13: -151.17195776301153 -3.97904e-13 1.37412e-09 DIIS @RHF iter 14: -151.17195776301165 -1.13687e-13 5.09537e-10 DIIS @RHF iter 15: -151.17195776301162 2.84217e-14 1.73112e-10 DIIS @RHF iter 16: -151.17195776301162 0.00000e+00 7.60509e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.346263 2Ap -11.339284 3Ap -11.300061 4Ap -11.292744 5Ap -1.179603 6Ap -1.051803 7Ap -0.929292 8Ap -0.570448 1App -0.529301 9Ap -0.512199 10Ap -0.502679 11Ap -0.385159 Virtual: 2App -0.082284 12Ap 0.055349 3App 0.094777 13Ap 0.177426 14Ap 0.197551 15Ap 0.271560 4App 0.279944 16Ap 0.293119 5App 0.295184 17Ap 0.302467 18Ap 0.307928 19Ap 0.387662 20Ap 0.411931 6App 0.422720 7App 0.438986 21Ap 0.440384 22Ap 0.489535 23Ap 0.561742 8App 0.565515 24Ap 0.639736 9App 0.647951 25Ap 0.649856 26Ap 0.675226 27Ap 0.684595 10App 0.776265 28Ap 0.776850 29Ap 0.880594 11App 0.966193 30Ap 0.970467 12App 0.987420 31Ap 0.998410 32Ap 1.012169 33Ap 1.120907 13App 1.229960 34Ap 1.240662 14App 1.284479 35Ap 1.286524 36Ap 1.404727 37Ap 1.484193 15App 1.545616 38Ap 1.558255 39Ap 1.644571 16App 1.658416 40Ap 1.662409 41Ap 1.685044 17App 1.715972 42Ap 1.727542 43Ap 1.793535 18App 1.840882 19App 1.859433 44Ap 1.875156 45Ap 1.913022 46Ap 1.966581 47Ap 2.072288 20App 2.159629 48Ap 2.205245 49Ap 2.428979 21App 2.643078 50Ap 2.643095 22App 2.652961 51Ap 2.653946 52Ap 2.712249 23App 2.823325 53Ap 2.823343 24App 2.918083 54Ap 2.918322 55Ap 2.989866 25App 3.006701 56Ap 3.009592 26App 3.028874 57Ap 3.030575 58Ap 3.040173 27App 3.040315 59Ap 3.149293 28App 3.249531 60Ap 3.260929 29App 3.275635 61Ap 3.289884 30App 3.304666 62Ap 3.306259 31App 3.324460 63Ap 3.333302 32App 3.364432 64Ap 3.375338 65Ap 3.383993 33App 3.495585 66Ap 3.496508 67Ap 3.657221 34App 3.775023 68Ap 3.778530 35App 3.832305 69Ap 3.834776 36App 3.854282 70Ap 3.882278 71Ap 4.059172 72Ap 4.422322 37App 4.470441 73Ap 4.491327 38App 4.610541 74Ap 4.619026 75Ap 4.845904 76Ap 5.265088 39App 5.292891 40App 5.319352 77Ap 5.324327 78Ap 5.354142 79Ap 5.990975 80Ap 6.041575 81Ap 22.985014 82Ap 23.329634 83Ap 24.700887 84Ap 24.800289 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.17195776301162 => Energetics <= Nuclear Repulsion Energy = 66.7092514189926220 One-Electron Energy = -333.8847481817290941 Two-Electron Energy = 116.0035389997248672 Total Energy = -151.1719577630116191 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0393 Y: 0.0423 Z: 0.0000 Dipole Moment: [e a0] X: 0.0393 Y: 0.0423 Z: 0.0000 Total: 0.0577 Dipole Moment: [D] X: 0.0998 Y: 0.1075 Z: 0.0000 Total: 0.1467 *** tstop() called on node20 at Tue May 2 13:13:36 2023 Module time: user time = 70.85 seconds = 1.18 minutes system time = 1.73 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 12125.43 seconds = 202.09 minutes system time = 632.02 seconds = 10.53 minutes total time = 744 seconds = 12.40 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14459399 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:13:39 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 66.70925141899262 SCF energy = -151.17195776301162 One-electron energy = -333.88474819287620 Two-electron energy = 116.00353901087179 Reference energy = -151.17195776301179 *** tstop() called on node20 at Tue May 2 13:13:52 2023 Module time: user time = 127.19 seconds = 2.12 minutes system time = 6.85 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 12259.43 seconds = 204.32 minutes system time = 639.57 seconds = 10.66 minutes total time = 760 seconds = 12.67 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 66.709251418992622 SCF energy (wfn) = -151.171957763011619 Reference energy (file100) = -151.171957763011790 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.5842530339232866 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.584253033923287 0.000e+00 0.000000 0.000000 0.000000 0.182814 1 -0.591688346810987 1.002e-01 0.013604 0.050418 0.050418 0.186017 2 -0.610979840698628 4.660e-02 0.013260 0.047428 0.047428 0.203141 3 -0.618953745195564 2.333e-02 0.016777 0.060652 0.060652 0.213414 4 -0.618532288926295 7.000e-03 0.017344 0.062521 0.062521 0.216129 5 -0.618675589463554 3.145e-03 0.017581 0.063232 0.063232 0.217360 6 -0.618714383459398 1.168e-03 0.017601 0.063258 0.063258 0.217614 7 -0.618697328848300 5.999e-04 0.017588 0.063119 0.063119 0.217667 8 -0.618695277379104 2.897e-04 0.017582 0.063061 0.063061 0.217732 9 -0.618705227244538 1.555e-04 0.017581 0.063056 0.063056 0.217781 10 -0.618696238709679 8.789e-05 0.017579 0.063044 0.063044 0.217809 11 -0.618699076537233 3.755e-05 0.017577 0.063045 0.063045 0.217826 12 -0.618697787929023 1.316e-05 0.017578 0.063050 0.063050 0.217827 13 -0.618697870416604 5.306e-06 0.017578 0.063050 0.063050 0.217829 14 -0.618697936796131 2.312e-06 0.017578 0.063051 0.063051 0.217829 15 -0.618697942383526 1.073e-06 0.017578 0.063051 0.063051 0.217829 16 -0.618697941475375 6.176e-07 0.017578 0.063051 0.063051 0.217829 17 -0.618697941537221 3.993e-07 0.017578 0.063052 0.063052 0.217829 18 -0.618697938642892 2.117e-07 0.017578 0.063052 0.063052 0.217829 19 -0.618697935013758 1.083e-07 0.017578 0.063052 0.063052 0.217829 20 -0.618697935627660 5.856e-08 0.017578 0.063052 0.063052 0.217829 Iterations converged. Largest TIA Amplitudes: 11 74 0.0489208235 11 76 0.0344819588 10 8 -0.0314556301 7 0 0.0299988979 10 30 0.0137967702 11 78 0.0127370167 8 10 0.0124828157 11 87 0.0120884952 8 14 0.0112767460 7 4 0.0097665202 Largest TIjAb Amplitudes: 10 10 0 0 -0.1235202383 11 11 73 73 -0.1016681020 8 8 73 73 -0.0483972070 9 9 73 73 -0.0467168240 11 11 73 75 0.0450859927 11 11 75 73 0.0450859927 10 10 73 73 -0.0437722843 10 11 0 73 0.0436881552 11 10 73 0 0.0436881552 8 8 74 74 -0.0419922316 SCF energy (wfn) = -151.171957763011619 Reference energy (file100) = -151.171957763011790 Opposite-spin MP2 correlation energy = -0.455140313488427 Same-spin MP2 correlation energy = -0.129112720434860 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.584253033923287 * MP2 total energy = -151.756210796935079 Opposite-spin CCSD correlation energy = -0.502153071253481 Same-spin CCSD correlation energy = -0.116544864374179 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618697935627660 * CCSD total energy = -151.790655698639455 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 66.709251418992622 Reference (wfn) = 0 SCF energy (wfn) = -151.171957763011619 Reference energy (CC_INFO) = -151.171957763011790 CCSD energy (CC_INFO) = -0.618697935627660 Total CCSD energy (CC_INFO) = -151.790655698639455 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.618848725257483 6.445e-08 1 -0.590574228653644 3.203e-02 2 -0.588138266659515 9.664e-03 3 -0.587001589325655 4.724e-03 4 -0.586892259879825 1.935e-03 5 -0.586987526354352 7.902e-04 6 -0.586964670989994 3.046e-04 7 -0.586970506932750 1.479e-04 8 -0.586974940859115 8.024e-05 9 -0.586974704241574 4.576e-05 10 -0.586975623091839 2.637e-05 11 -0.586974664172348 1.240e-05 12 -0.586974503387327 4.394e-06 13 -0.586974461205950 2.086e-06 14 -0.586974406251833 9.196e-07 15 -0.586974409467417 4.460e-07 16 -0.586974402837874 2.041e-07 17 -0.586974405574472 1.109e-07 18 -0.586974406073467 5.613e-08 Largest LIA Amplitudes: 11 74 0.0306923877 7 0 0.0259300730 11 76 0.0241998490 10 8 -0.0226527892 8 10 0.0115484956 10 30 0.0102052346 8 14 0.0100013621 11 87 0.0090136778 11 78 0.0080224846 9 15 0.0077006224 Largest LIjAb Amplitudes: 10 10 0 0 -0.1130682680 11 11 73 73 -0.0913939867 8 8 73 73 -0.0441958589 9 9 73 73 -0.0426727755 11 11 73 75 0.0412769896 11 11 75 73 0.0412769896 8 8 74 74 -0.0402785057 10 10 73 73 -0.0388680995 9 9 74 74 -0.0387090982 8 9 73 74 -0.0367418905 Iterations converged. Overlap = 0.74272684402 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 66.709251418992622 SCF energy (wfn) = -151.171957763011619 Reference energy (file100) = -151.171957763011790 CCSD energy (CC_INFO) = -0.618697935627660 Total CCSD energy (CC_INFO) = -151.790655698639455 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 151.710081157960502 Kinetic energy (corr) = 0.708616033662805 Kinetic energy (total) = 152.418697191623295 -V/T (ref) = 1.996452949000875 -V/T (corr) = 1.873107446397505 -V/T (total) = 1.995879498351870 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.221130483686 3.516053181274 0.000000000000 C 0.076925343200 1.114189595403 0.000000000000 C 0.069814553681 -1.121110080754 0.000000000000 C 0.074390586806 -3.509132695922 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001353602086 -0.045174058260 0.000000000000 2 0.002818233988 -0.154949366001 0.000000000000 3 -0.004264430292 0.131505015409 0.000000000000 4 0.000092594218 0.068618408845 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 3 4 ---Fragment 1 Bond Connectivity--- 1 : 2 2 : 1 3 3 : 2 4 4 : 3 Exception forcing addition of linear bend (1,2,3) Exception forcing addition of linear bend complement (1,2,3) ---Fragment 1 Geometry and Gradient--- C -0.2211304837 3.5160531813 0.0000000000 C 0.0769253432 1.1141895954 0.0000000000 C 0.0698145537 -1.1211100808 0.0000000000 C 0.0743905868 -3.5091326959 0.0000000000 0.0013536021 -0.0451740583 0.0000000000 0.0028182340 -0.1549493660 0.0000000000 -0.0042644303 0.1315050154 0.0000000000 0.0000925942 0.0686184088 0.0000000000 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.420286 1.280760 R(2,3) = 2.235311 1.182876 R(3,4) = 2.388027 1.263689 L(2,3,4) = 3.136495 179.707942 l(2,3,4) = 3.141593 180.000000 L(1,2,3) = 3.014949 172.743860 l(1,2,3) = 3.141593 180.000000 Current energy : -151.7906556986 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.20049 Projected energy change by RFO approximation: -0.0407150643 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.280760 0.370717 0.030888 1.311648 2 R(2,3) = 1.182876 1.648644 0.089605 1.272481 3 R(3,4) = 1.263689 0.565325 0.043942 1.307632 4 L(2,3,4) = 179.707942 0.000041 0.104797 179.812739 5 l(2,3,4) = 180.000000 0.000000 0.000000 180.000000 6 L(1,2,3) = 172.743860 0.000777 2.000144 174.744004 7 l(1,2,3) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -151.79065570 -1.52e+02 2.00e-01 8.18e-02 o 1.69e-01 7.58e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.1081769927 1.9418745578 0.0000000000 C 0.0233997236 0.6368423598 0.0000000000 C 0.0345319826 -0.6355897828 0.0000000000 C 0.0502452865 -1.9431271348 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.108176993112 1.941874565392 0.000000000000 C 0.023399723701 0.636842362324 0.000000000000 C 0.034531982742 -0.635589785306 0.000000000000 C 0.050245286670 -1.943127142410 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:15:45 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.108176993112 1.941874565392 0.000000000000 12.000000000000 C 0.023399723701 0.636842362324 0.000000000000 12.000000000000 C 0.034531982742 -0.635589785306 0.000000000000 12.000000000000 C 0.050245286670 -1.943127142410 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 342.15511 B = 0.16788 C = 0.16780 [cm^-1] Rotational constants: A = 10257552.19687 B = 5032.83923 C = 5030.37109 [MHz] Nuclear repulsion = 63.726547875648251 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1108671 shell quartets total. Whereas there are 490545 unique shell quartets. 126.01 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.6759409642E-05. Reciprocal condition number of the overlap matrix is 2.5763011006E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.06192211008599 -1.51062e+02 4.22526e-03 @RHF iter 1: -151.18484365000012 -1.22922e-01 6.78590e-04 DIIS @RHF iter 2: -151.18629206723870 -1.44842e-03 5.22170e-04 DIIS @RHF iter 3: -151.18743049694757 -1.13843e-03 3.88192e-05 DIIS @RHF iter 4: -151.18744466115427 -1.41642e-05 1.48989e-05 DIIS @RHF iter 5: -151.18744740830559 -2.74715e-06 4.75740e-06 DIIS @RHF iter 6: -151.18744783781605 -4.29510e-07 1.63726e-06 DIIS @RHF iter 7: -151.18744790180884 -6.39928e-08 1.08311e-06 DIIS @RHF iter 8: -151.18744791812168 -1.63128e-08 3.85576e-07 DIIS @RHF iter 9: -151.18744792208591 -3.96423e-09 1.98144e-07 DIIS @RHF iter 10: -151.18744792282271 -7.36804e-10 8.44436e-08 DIIS @RHF iter 11: -151.18744792301521 -1.92500e-10 2.35350e-08 DIIS @RHF iter 12: -151.18744792302908 -1.38698e-11 3.40954e-09 DIIS @RHF iter 13: -151.18744792302931 -2.27374e-13 7.68508e-10 DIIS @RHF iter 14: -151.18744792302937 -5.68434e-14 2.09051e-10 DIIS @RHF iter 15: -151.18744792302911 2.55795e-13 7.18218e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.355743 2Ap -11.353784 3Ap -11.321453 4Ap -11.318775 5Ap -1.151030 6Ap -1.041011 7Ap -0.903596 8Ap -0.545847 9Ap -0.518423 10Ap -0.505611 1App -0.500442 11Ap -0.386795 Virtual: 2App -0.087535 12Ap 0.050628 3App 0.088920 13Ap 0.179519 14Ap 0.195405 15Ap 0.255124 4App 0.265779 16Ap 0.296036 5App 0.297855 17Ap 0.300546 18Ap 0.302926 19Ap 0.384491 20Ap 0.394428 6App 0.406253 21Ap 0.431525 7App 0.439289 22Ap 0.442544 23Ap 0.551954 8App 0.552335 24Ap 0.622960 25Ap 0.650345 9App 0.650550 26Ap 0.672283 27Ap 0.676975 10App 0.771501 28Ap 0.771809 29Ap 0.849368 11App 0.943102 30Ap 0.956992 12App 0.963529 31Ap 0.969143 32Ap 1.010841 33Ap 1.092659 13App 1.203966 34Ap 1.215215 14App 1.246269 35Ap 1.248145 36Ap 1.393334 37Ap 1.461690 15App 1.504810 38Ap 1.517287 39Ap 1.617883 16App 1.643449 40Ap 1.648818 41Ap 1.663680 17App 1.692627 42Ap 1.701930 43Ap 1.826482 44Ap 1.842372 18App 1.858624 19App 1.861462 45Ap 1.879338 46Ap 1.929495 47Ap 2.083635 20App 2.146540 48Ap 2.171816 49Ap 2.429066 21App 2.606438 50Ap 2.607180 51Ap 2.668592 22App 2.668593 52Ap 2.729648 23App 2.825922 53Ap 2.825927 24App 2.907889 54Ap 2.908007 55Ap 2.962537 25App 3.001636 56Ap 3.025377 26App 3.031092 57Ap 3.031129 27App 3.057331 58Ap 3.057879 59Ap 3.191993 28App 3.192268 29App 3.243893 60Ap 3.247577 30App 3.254130 61Ap 3.258103 62Ap 3.277395 63Ap 3.298514 31App 3.298885 32App 3.313657 64Ap 3.318497 65Ap 3.420317 33App 3.457204 66Ap 3.457431 67Ap 3.621043 34App 3.674338 68Ap 3.676491 35App 3.752334 69Ap 3.778457 36App 3.812270 70Ap 3.826809 71Ap 3.888241 72Ap 4.266463 37App 4.342360 73Ap 4.358722 38App 4.422746 74Ap 4.436494 75Ap 4.770420 76Ap 5.085051 39App 5.124035 77Ap 5.146971 40App 5.331416 78Ap 5.356423 79Ap 5.759759 80Ap 5.798090 81Ap 22.906048 82Ap 23.257115 83Ap 24.487298 84Ap 24.609697 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.18744792302911 => Energetics <= Nuclear Repulsion Energy = 63.7265478756482509 One-Electron Energy = -328.0229709459148353 Two-Electron Energy = 113.1089751472374871 Total Energy = -151.1874479230291115 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0240 Y: 0.0141 Z: 0.0000 Dipole Moment: [e a0] X: 0.0240 Y: 0.0141 Z: 0.0000 Total: 0.0279 Dipole Moment: [D] X: 0.0611 Y: 0.0358 Z: 0.0000 Total: 0.0708 *** tstop() called on node20 at Tue May 2 13:15:48 2023 Module time: user time = 67.06 seconds = 1.12 minutes system time = 1.57 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 14066.72 seconds = 234.45 minutes system time = 734.82 seconds = 12.25 minutes total time = 876 seconds = 14.60 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14290875 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:15:51 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 63.72654787564825 SCF energy = -151.18744792302911 One-electron energy = -328.02297094155330 Two-electron energy = 113.10897514287588 Reference energy = -151.18744792302920 *** tstop() called on node20 at Tue May 2 13:16:05 2023 Module time: user time = 123.75 seconds = 2.06 minutes system time = 6.58 seconds = 0.11 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 14197.43 seconds = 236.62 minutes system time = 742.08 seconds = 12.37 minutes total time = 893 seconds = 14.88 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.726547875648251 SCF energy (wfn) = -151.187447923029112 Reference energy (file100) = -151.187447923029197 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.5923896809039098 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.592389680903910 0.000e+00 0.000000 0.000000 0.000000 0.194719 1 -0.596512898614640 1.063e-01 0.014715 0.055370 0.055370 0.187308 2 -0.617179998757973 5.044e-02 0.014142 0.051423 0.051423 0.204232 3 -0.625972158881551 2.459e-02 0.017864 0.065799 0.065799 0.214716 4 -0.625554856352842 7.207e-03 0.018468 0.067868 0.067868 0.217327 5 -0.625706495655341 3.210e-03 0.018737 0.068798 0.068798 0.218532 6 -0.625744923472545 1.120e-03 0.018769 0.068901 0.068901 0.218776 7 -0.625724489639402 5.562e-04 0.018764 0.068796 0.068796 0.218808 8 -0.625721633396585 2.530e-04 0.018764 0.068763 0.068763 0.218856 9 -0.625729773176396 1.334e-04 0.018764 0.068756 0.068756 0.218893 10 -0.625722170660611 7.712e-05 0.018763 0.068744 0.068744 0.218914 11 -0.625724616443064 3.475e-05 0.018762 0.068743 0.068743 0.218927 12 -0.625723283819129 1.351e-05 0.018762 0.068745 0.068745 0.218929 13 -0.625723430521918 5.890e-06 0.018762 0.068745 0.068745 0.218931 14 -0.625723439347214 2.470e-06 0.018762 0.068746 0.068746 0.218931 15 -0.625723468368586 1.121e-06 0.018762 0.068746 0.068746 0.218931 16 -0.625723469243007 5.989e-07 0.018762 0.068746 0.068746 0.218930 17 -0.625723469796850 3.924e-07 0.018762 0.068747 0.068747 0.218930 18 -0.625723470543616 2.137e-07 0.018762 0.068747 0.068747 0.218930 19 -0.625723466647772 1.074e-07 0.018762 0.068747 0.068747 0.218930 20 -0.625723466384478 5.333e-08 0.018762 0.068747 0.068747 0.218930 Iterations converged. Largest TIA Amplitudes: 11 74 0.0532241513 11 76 0.0386690920 10 8 0.0308830968 7 0 0.0290238193 8 9 0.0161661022 10 30 -0.0153436542 11 87 0.0145455827 7 4 0.0125022388 11 78 0.0113170567 8 12 -0.0108455140 Largest TIjAb Amplitudes: 10 10 0 0 -0.1206216406 11 11 73 73 -0.1181503311 11 11 73 75 0.0526031827 11 11 75 73 0.0526031827 8 8 73 73 -0.0456384514 7 7 0 0 -0.0452088089 9 9 73 73 -0.0440425895 10 11 0 73 -0.0425372085 11 10 73 0 -0.0425372085 8 8 74 74 -0.0419168067 SCF energy (wfn) = -151.187447923029112 Reference energy (file100) = -151.187447923029197 Opposite-spin MP2 correlation energy = -0.461889771224144 Same-spin MP2 correlation energy = -0.130499909679766 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.592389680903910 * MP2 total energy = -151.779837603933117 Opposite-spin CCSD correlation energy = -0.509358169387686 Same-spin CCSD correlation energy = -0.116365296996793 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.625723466384478 * CCSD total energy = -151.813171389413668 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.726547875648251 Reference (wfn) = 0 SCF energy (wfn) = -151.187447923029112 Reference energy (CC_INFO) = -151.187447923029197 CCSD energy (CC_INFO) = -0.625723466384478 Total CCSD energy (CC_INFO) = -151.813171389413668 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.625935902938059 5.613e-08 1 -0.595561154388724 3.496e-02 2 -0.592989875363513 1.071e-02 3 -0.591700975014497 5.302e-03 4 -0.591584017998278 2.210e-03 5 -0.591698432570534 9.319e-04 6 -0.591673149666015 3.511e-04 7 -0.591681581011661 1.610e-04 8 -0.591686885455862 7.815e-05 9 -0.591687188578317 4.295e-05 10 -0.591688160568607 2.613e-05 11 -0.591687154249217 1.407e-05 12 -0.591687017131517 5.450e-06 13 -0.591686906906228 2.592e-06 14 -0.591686844792541 1.096e-06 15 -0.591686843211490 5.186e-07 16 -0.591686835369670 2.359e-07 17 -0.591686839770690 1.203e-07 18 -0.591686840310713 5.360e-08 Largest LIA Amplitudes: 11 74 0.0327298723 11 76 0.0267076556 7 0 0.0244259920 10 8 0.0215818536 8 9 0.0148959154 10 30 -0.0112585683 11 87 0.0103006208 8 12 -0.0101517275 7 4 0.0090093227 9 15 0.0079498108 Largest LIjAb Amplitudes: 10 10 0 0 -0.1102914351 11 11 73 73 -0.1051916722 11 11 73 75 0.0479272858 11 11 75 73 0.0479272858 8 8 73 73 -0.0413846356 8 8 74 74 -0.0402037494 7 7 0 0 -0.0401492532 9 9 73 73 -0.0400338361 7 10 0 3 -0.0391295663 10 7 3 0 -0.0391295663 Iterations converged. Overlap = 0.72913003216 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.726547875648251 SCF energy (wfn) = -151.187447923029112 Reference energy (file100) = -151.187447923029197 CCSD energy (CC_INFO) = -0.625723466384478 Total CCSD energy (CC_INFO) = -151.813171389413668 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 151.051240789250869 Kinetic energy (corr) = 0.769396466061566 Kinetic energy (total) = 151.820637255312448 -V/T (ref) = 2.000901728003468 -V/T (corr) = 1.813265324166966 -V/T (total) = 1.999950824433135 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.204424890058 3.669611098583 0.000000000000 C 0.044219069206 1.203457649882 0.000000000000 C 0.065255989951 -1.201090622366 0.000000000000 C 0.094949830901 -3.671978126098 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002509255876 0.000602256855 0.000000000000 2 0.005326114845 -0.028549736052 0.000000000000 3 -0.002835057959 0.024515317473 0.000000000000 4 0.000018198990 0.003432161723 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.2044248901 3.6696110986 0.0000000000 C 0.0442190692 1.2034576499 0.0000000000 C 0.0652559900 -1.2010906224 0.0000000000 C 0.0949498309 -3.6719781261 0.0000000000 -0.0025092559 0.0006022569 0.0000000000 0.0053261148 -0.0285497361 0.0000000000 -0.0028350580 0.0245153175 0.0000000000 0.0000181990 0.0034321617 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.478656 1.311648 R(2,3) = 2.404640 1.272481 R(3,4) = 2.471066 1.307632 L(2,3,4) = 3.138324 179.812739 l(2,3,4) = 3.141593 180.000000 L(1,2,3) = 3.049858 174.744004 l(1,2,3) = 3.141593 180.000000 Current energy : -151.8131713894 Energy change for the previous step: Projected : -0.0407150643 Actual : -0.0225156908 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.03906 Projected energy change by RFO approximation: -0.0010015203 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.311648 -0.007011 -0.000781 1.310867 2 R(2,3) = 1.272481 0.230446 0.014813 1.287294 3 R(3,4) = 1.307632 0.028273 0.002548 1.310180 4 L(2,3,4) = 179.812739 0.000011 0.036296 179.849035 5 l(2,3,4) = 180.000000 0.000000 0.000000 180.000000 6 L(1,2,3) = 174.744004 0.000459 1.533598 176.277602 7 l(1,2,3) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -151.81317139 -2.25e-02 2.80e-02 1.09e-02 o 2.80e-02 1.48e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.0982012279 1.9508686375 0.0000000000 C 0.0093501884 0.6444211492 0.0000000000 C 0.0314522557 -0.6426834025 0.0000000000 C 0.0573987837 -1.9526063843 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.098201228238 1.950868645137 0.000000000000 C 0.009350188443 0.644421151782 0.000000000000 C 0.031452255868 -0.642683404993 0.000000000000 C 0.057398783927 -1.952606391927 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:18:04 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.098201228238 1.950868645137 0.000000000000 12.000000000000 C 0.009350188443 0.644421151782 0.000000000000 12.000000000000 C 0.031452255868 -0.642683404993 0.000000000000 12.000000000000 C 0.057398783927 -1.952606391927 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 684.63354 B = 0.16607 C = 0.16603 [cm^-1] Rotational constants: A = 20524797.09278 B = 4978.80316 C = 4977.59571 [MHz] Nuclear repulsion = 63.418524720166545 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107930 shell quartets total. Whereas there are 490545 unique shell quartets. 125.86 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7103489840E-05. Reciprocal condition number of the overlap matrix is 2.6403418906E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.17069116033304 -1.51171e+02 6.99897e-04 @RHF iter 1: -151.18724215072513 -1.65510e-02 8.47926e-05 DIIS @RHF iter 2: -151.18727819663019 -3.60459e-05 5.71322e-05 DIIS @RHF iter 3: -151.18729295829348 -1.47617e-05 1.22434e-05 DIIS @RHF iter 4: -151.18729501265702 -2.05436e-06 3.85471e-06 DIIS @RHF iter 5: -151.18729527464893 -2.61992e-07 1.55572e-06 DIIS @RHF iter 6: -151.18729532526754 -5.06186e-08 4.29734e-07 DIIS @RHF iter 7: -151.18729532837278 -3.10524e-09 1.94478e-07 DIIS @RHF iter 8: -151.18729532873067 -3.57886e-10 6.03950e-08 DIIS @RHF iter 9: -151.18729532879573 -6.50573e-11 3.68728e-08 DIIS @RHF iter 10: -151.18729532881960 -2.38742e-11 1.79102e-08 DIIS @RHF iter 11: -151.18729532882807 -8.46967e-12 6.33762e-09 DIIS @RHF iter 12: -151.18729532882946 -1.39266e-12 1.19829e-09 DIIS @RHF iter 13: -151.18729532882975 -2.84217e-13 2.16662e-10 DIIS @RHF iter 14: -151.18729532882966 8.52651e-14 6.61246e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.355605 2Ap -11.355108 3Ap -11.324480 4Ap -11.322305 5Ap -1.147794 6Ap -1.041620 7Ap -0.900238 8Ap -0.543501 9Ap -0.518912 10Ap -0.505703 1App -0.496852 11Ap -0.388535 Virtual: 2App -0.089340 12Ap 0.051415 3App 0.088987 13Ap 0.179972 14Ap 0.194057 15Ap 0.252980 4App 0.263746 16Ap 0.296167 5App 0.297926 17Ap 0.300447 18Ap 0.302312 19Ap 0.384232 20Ap 0.393721 6App 0.404870 21Ap 0.422393 7App 0.439789 22Ap 0.442174 8App 0.551525 23Ap 0.552263 24Ap 0.618282 9App 0.650236 25Ap 0.650245 26Ap 0.674707 27Ap 0.677587 10App 0.770573 28Ap 0.770868 29Ap 0.852009 11App 0.940369 30Ap 0.953308 12App 0.961731 31Ap 0.963400 32Ap 1.011834 33Ap 1.085487 13App 1.203224 34Ap 1.214810 14App 1.240343 35Ap 1.241530 36Ap 1.392413 37Ap 1.455988 15App 1.499219 38Ap 1.510344 39Ap 1.618385 16App 1.642054 40Ap 1.646099 41Ap 1.654518 17App 1.689894 42Ap 1.699224 43Ap 1.828782 18App 1.860286 19App 1.861060 44Ap 1.861062 45Ap 1.878654 46Ap 1.919944 47Ap 2.087822 20App 2.147251 48Ap 2.166521 49Ap 2.429339 21App 2.599722 50Ap 2.600284 51Ap 2.671610 22App 2.671611 52Ap 2.732211 23App 2.824975 53Ap 2.824978 24App 2.905828 54Ap 2.905856 55Ap 2.951726 25App 2.998591 56Ap 3.019001 26App 3.032030 57Ap 3.032044 27App 3.063019 58Ap 3.063391 28App 3.184029 59Ap 3.191284 29App 3.242981 60Ap 3.243967 30App 3.252917 61Ap 3.263752 62Ap 3.273442 31App 3.296111 63Ap 3.296130 32App 3.304495 64Ap 3.309355 65Ap 3.448488 33App 3.452598 66Ap 3.452810 67Ap 3.617462 34App 3.666165 68Ap 3.666809 35App 3.742547 69Ap 3.769326 36App 3.811311 70Ap 3.827039 71Ap 3.866280 72Ap 4.261054 37App 4.337498 73Ap 4.351378 38App 4.392681 74Ap 4.407159 75Ap 4.763813 76Ap 5.067252 39App 5.102379 77Ap 5.125334 40App 5.337035 78Ap 5.359772 79Ap 5.734763 80Ap 5.769116 81Ap 22.902660 82Ap 23.249722 83Ap 24.464852 84Ap 24.618469 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.18729532882966 => Energetics <= Nuclear Repulsion Energy = 63.4185247201665447 One-Electron Energy = -327.4103372276292134 Two-Electron Energy = 112.8045171786329917 Total Energy = -151.1872953288296912 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0170 Y: 0.0044 Z: 0.0000 Dipole Moment: [e a0] X: 0.0170 Y: 0.0044 Z: 0.0000 Total: 0.0176 Dipole Moment: [D] X: 0.0432 Y: 0.0111 Z: 0.0000 Total: 0.0446 *** tstop() called on node20 at Tue May 2 13:18:07 2023 Module time: user time = 62.25 seconds = 1.04 minutes system time = 1.31 seconds = 0.02 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 16134.38 seconds = 268.91 minutes system time = 842.74 seconds = 14.05 minutes total time = 1015 seconds = 16.92 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14271708 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:18:10 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 63.41852472016654 SCF energy = -151.18729532882966 One-electron energy = -327.41033722895884 Two-electron energy = 112.80451717996280 Reference energy = -151.18729532882949 *** tstop() called on node20 at Tue May 2 13:18:24 2023 Module time: user time = 118.55 seconds = 1.98 minutes system time = 6.49 seconds = 0.11 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 16259.97 seconds = 271.00 minutes system time = 849.97 seconds = 14.17 minutes total time = 1032 seconds = 17.20 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.418524720166545 SCF energy (wfn) = -151.187295328829663 Reference energy (file100) = -151.187295328829492 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.5933737306136985 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.593373730613698 0.000e+00 0.000000 0.000000 0.000000 0.196956 1 -0.597066959441299 1.070e-01 0.014827 0.055992 0.055992 0.188179 2 -0.617890713425024 5.087e-02 0.014227 0.051955 0.051955 0.206705 3 -0.626761911513793 2.467e-02 0.017954 0.066411 0.066411 0.215627 4 -0.626344087578842 7.207e-03 0.018553 0.068477 0.068477 0.217053 5 -0.626496629728594 3.202e-03 0.018819 0.069414 0.069414 0.217698 6 -0.626535137798472 1.109e-03 0.018851 0.069519 0.069519 0.217714 7 -0.626514560318311 5.480e-04 0.018845 0.069417 0.069417 0.217743 8 -0.626511734050976 2.479e-04 0.018845 0.069386 0.069386 0.217788 9 -0.626519614955288 1.301e-04 0.018846 0.069379 0.069379 0.217823 10 -0.626512190221677 7.503e-05 0.018845 0.069367 0.069367 0.217844 11 -0.626514577166263 3.393e-05 0.018844 0.069366 0.069366 0.217857 12 -0.626513260665508 1.342e-05 0.018844 0.069368 0.069368 0.217859 13 -0.626513409305010 5.882e-06 0.018843 0.069368 0.069368 0.217860 14 -0.626513407691480 2.475e-06 0.018844 0.069369 0.069369 0.217860 15 -0.626513439620952 1.132e-06 0.018844 0.069369 0.069369 0.217860 16 -0.626513439861773 6.052e-07 0.018844 0.069369 0.069369 0.217860 17 -0.626513440734494 3.965e-07 0.018844 0.069369 0.069369 0.217860 18 -0.626513442238430 2.158e-07 0.018844 0.069369 0.069369 0.217860 19 -0.626513438318167 1.077e-07 0.018844 0.069369 0.069369 0.217860 20 -0.626513437995658 5.276e-08 0.018844 0.069369 0.069369 0.217860 Iterations converged. Largest TIA Amplitudes: 11 74 0.0534606714 11 76 0.0394247545 10 8 0.0308023025 7 0 0.0286086899 8 9 0.0179268494 10 30 -0.0155280970 11 87 0.0147733183 7 4 0.0127622327 11 78 0.0110737997 8 12 -0.0110712298 Largest TIjAb Amplitudes: 11 11 73 73 -0.1220271350 10 10 0 0 -0.1184809814 11 11 73 75 0.0536779555 11 11 75 73 0.0536779555 7 7 0 0 -0.0457874581 8 8 73 73 -0.0453563313 9 9 73 73 -0.0437765309 7 10 0 3 -0.0427439702 10 7 3 0 -0.0427439702 10 11 0 73 -0.0421853874 SCF energy (wfn) = -151.187295328829663 Reference energy (file100) = -151.187295328829492 Opposite-spin MP2 correlation energy = -0.462710026102403 Same-spin MP2 correlation energy = -0.130663704511295 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.593373730613698 * MP2 total energy = -151.780669059443198 Opposite-spin CCSD correlation energy = -0.510189332679112 Same-spin CCSD correlation energy = -0.116324105316548 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.626513437995658 * CCSD total energy = -151.813808766825161 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.418524720166545 Reference (wfn) = 0 SCF energy (wfn) = -151.187295328829663 Reference energy (CC_INFO) = -151.187295328829492 CCSD energy (CC_INFO) = -0.626513437995658 Total CCSD energy (CC_INFO) = -151.813808766825161 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.626733943756723 5.360e-08 1 -0.596133151721747 3.523e-02 2 -0.593552165302842 1.083e-02 3 -0.592240821881991 5.354e-03 4 -0.592129754509564 2.228e-03 5 -0.592244950033464 9.405e-04 6 -0.592219714170688 3.535e-04 7 -0.592228345549644 1.615e-04 8 -0.592233714127855 7.766e-05 9 -0.592234064834223 4.241e-05 10 -0.592235038484172 2.583e-05 11 -0.592234033268171 1.405e-05 12 -0.592233912084168 5.482e-06 13 -0.592233791348304 2.598e-06 14 -0.592233732078065 1.091e-06 15 -0.592233729442847 5.143e-07 16 -0.592233721707921 2.343e-07 17 -0.592233726085589 1.179e-07 18 -0.592233726662116 5.157e-08 Largest LIA Amplitudes: 11 74 0.0328180279 11 76 0.0272130193 7 0 0.0239191633 10 8 0.0214070909 8 9 0.0165063845 10 30 -0.0113893127 11 87 0.0104081178 8 12 -0.0102620035 7 4 0.0091641461 9 15 0.0080912989 Largest LIjAb Amplitudes: 11 11 73 73 -0.1084602448 10 10 0 0 -0.1083977560 11 11 73 75 0.0488605778 11 11 75 73 0.0488605778 8 8 73 73 -0.0410611619 7 7 0 0 -0.0407635686 8 8 74 74 -0.0401254513 7 10 0 3 -0.0400071020 10 7 3 0 -0.0400071020 9 9 73 73 -0.0397423830 Iterations converged. Overlap = 0.72775913773 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.418524720166545 SCF energy (wfn) = -151.187295328829663 Reference energy (file100) = -151.187295328829492 CCSD energy (CC_INFO) = -0.626513437995658 Total CCSD energy (CC_INFO) = -151.813808766825161 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.988981015746532 Kinetic energy (corr) = 0.775912004205602 Kinetic energy (total) = 151.764893019952126 -V/T (ref) = 2.001313435667615 -V/T (corr) = 1.807454240429105 -V/T (total) = 2.000322312663355 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.185573426554 3.686607446053 0.000000000000 C 0.017669295378 1.217779486321 0.000000000000 C 0.059436149619 -1.214495620813 0.000000000000 C 0.108467981557 -3.689891311560 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001756361551 0.000902372450 0.000000000000 2 0.003636458160 -0.008379450712 0.000000000000 3 -0.001930853004 0.007839689021 0.000000000000 4 0.000050756395 -0.000362610763 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.1855734266 3.6866074461 0.0000000000 C 0.0176692954 1.2177794863 0.0000000000 C 0.0594361496 -1.2144956208 0.0000000000 C 0.1084679816 -3.6898913116 0.0000000000 -0.0017563616 0.0009023725 0.0000000000 0.0036364582 -0.0083794507 0.0000000000 -0.0019308530 0.0078396890 0.0000000000 0.0000507564 -0.0003626108 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.477180 1.310867 R(2,3) = 2.432634 1.287294 R(3,4) = 2.475881 1.310180 L(2,3,4) = 3.138958 179.849035 l(2,3,4) = 3.141593 180.000000 L(1,2,3) = 3.076625 176.277602 l(1,2,3) = 3.141593 180.000000 Current energy : -151.8138087668 Energy change for the previous step: Projected : -0.0010015203 Actual : -0.0006373774 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 2 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.02402 Projected energy change by RFO approximation: -0.0001907031 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.310867 -0.008597 -0.001349 1.309518 2 R(2,3) = 1.287294 0.061858 0.004675 1.291970 3 R(3,4) = 1.310180 -0.002995 -0.000557 1.309623 4 L(2,3,4) = 179.849035 0.000008 0.031815 179.880849 5 l(2,3,4) = 180.000000 0.000000 0.000000 180.000000 6 L(1,2,3) = 176.277602 0.000316 1.269336 177.546937 7 l(1,2,3) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -151.81380877 -6.37e-04 7.51e-03 3.27e-03 o 2.22e-02 9.08e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.0897280297 1.9530348736 0.0000000000 C -0.0022210576 0.6464440376 0.0000000000 C 0.0288602482 -0.6451517728 0.0000000000 C 0.0630888391 -1.9543271384 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.089728030006 1.953034881319 0.000000000000 C -0.002221057655 0.646444040171 0.000000000000 C 0.028860248303 -0.645151775382 0.000000000000 C 0.063088839358 -1.954327146108 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:20:13 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.089728030006 1.953034881319 0.000000000000 12.000000000000 C -0.002221057655 0.646444040171 0.000000000000 12.000000000000 C 0.028860248303 -0.645151775382 0.000000000000 12.000000000000 C 0.063088839358 -1.954327146108 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 1594.16914 B = 0.16566 C = 0.16565 [cm^-1] Rotational constants: A = 47791988.46127 B = 4966.47635 C = 4965.96030 [MHz] Nuclear repulsion = 63.358243196166967 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7143078232E-05. Reciprocal condition number of the overlap matrix is 2.6490540652E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.18317020463900 -1.51183e+02 4.00530e-04 @RHF iter 1: -151.18725589000769 -4.08569e-03 4.31785e-05 DIIS @RHF iter 2: -151.18727100884254 -1.51188e-05 1.91251e-05 DIIS @RHF iter 3: -151.18727360441957 -2.59558e-06 1.05619e-05 DIIS @RHF iter 4: -151.18727457146716 -9.67048e-07 2.80820e-06 DIIS @RHF iter 5: -151.18727470436099 -1.32894e-07 1.10383e-06 DIIS @RHF iter 6: -151.18727473082248 -2.64615e-08 2.53079e-07 DIIS @RHF iter 7: -151.18727473168227 -8.59785e-10 1.00215e-07 DIIS @RHF iter 8: -151.18727473176332 -8.10587e-11 2.95014e-08 DIIS @RHF iter 9: -151.18727473177208 -8.75389e-12 7.92568e-09 DIIS @RHF iter 10: -151.18727473177287 -7.95808e-13 3.31990e-09 DIIS @RHF iter 11: -151.18727473177307 -1.98952e-13 1.71504e-09 DIIS @RHF iter 12: -151.18727473177330 -2.27374e-13 6.87427e-10 DIIS @RHF iter 13: -151.18727473177330 0.00000e+00 1.40837e-10 DIIS @RHF iter 14: -151.18727473177341 -1.13687e-13 4.38741e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.355255 2Ap -11.355190 3Ap -11.325356 4Ap -11.323238 5Ap -1.147116 6Ap -1.042381 7Ap -0.899412 8Ap -0.543105 9Ap -0.518931 10Ap -0.505656 1App -0.495935 11Ap -0.389442 Virtual: 2App -0.090143 12Ap 0.052028 3App 0.089247 13Ap 0.180147 14Ap 0.193135 15Ap 0.252545 4App 0.263249 16Ap 0.296129 5App 0.297849 17Ap 0.300458 18Ap 0.302239 19Ap 0.384230 20Ap 0.394211 6App 0.404702 21Ap 0.418881 7App 0.440064 22Ap 0.442327 8App 0.551631 23Ap 0.553025 24Ap 0.616883 25Ap 0.649790 9App 0.649861 26Ap 0.675506 27Ap 0.678268 10App 0.770210 28Ap 0.770545 29Ap 0.855485 11App 0.940085 30Ap 0.951087 12App 0.961243 31Ap 0.961838 32Ap 1.011932 33Ap 1.083022 13App 1.204116 34Ap 1.216057 14App 1.238252 35Ap 1.238830 36Ap 1.392528 37Ap 1.455380 15App 1.498019 38Ap 1.508171 39Ap 1.620028 16App 1.641569 40Ap 1.646070 41Ap 1.651837 17App 1.689492 42Ap 1.698852 43Ap 1.831632 18App 1.859654 19App 1.861859 44Ap 1.869888 45Ap 1.878358 46Ap 1.912940 47Ap 2.090170 20App 2.148981 48Ap 2.164679 49Ap 2.430434 21App 2.597394 50Ap 2.597827 22App 2.672274 51Ap 2.672274 52Ap 2.734945 23App 2.824379 53Ap 2.824381 54Ap 2.905194 24App 2.905216 55Ap 2.949704 25App 2.997958 56Ap 3.015709 26App 3.032647 57Ap 3.032657 27App 3.064419 58Ap 3.064733 28App 3.182347 59Ap 3.192800 29App 3.242339 60Ap 3.242811 30App 3.256220 61Ap 3.269512 62Ap 3.272743 31App 3.295276 63Ap 3.295447 32App 3.299728 64Ap 3.303337 65Ap 3.450910 33App 3.451329 66Ap 3.457486 67Ap 3.618429 34App 3.665519 68Ap 3.665586 35App 3.740313 69Ap 3.766260 36App 3.811852 70Ap 3.828877 71Ap 3.859449 72Ap 4.263908 37App 4.343828 73Ap 4.355567 38App 4.379773 74Ap 4.394860 75Ap 4.764461 76Ap 5.063716 39App 5.098335 77Ap 5.121240 40App 5.339226 78Ap 5.360678 79Ap 5.731539 80Ap 5.761529 81Ap 22.903953 82Ap 23.252761 83Ap 24.462444 84Ap 24.627469 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.18727473177341 => Energetics <= Nuclear Repulsion Energy = 63.3582431961669670 One-Electron Energy = -327.2890020720538473 Two-Electron Energy = 112.7434841441135092 Total Energy = -151.1872747317734138 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0112 Y: 0.0011 Z: 0.0000 Dipole Moment: [e a0] X: 0.0112 Y: 0.0011 Z: 0.0000 Total: 0.0113 Dipole Moment: [D] X: 0.0285 Y: 0.0028 Z: 0.0000 Total: 0.0287 *** tstop() called on node20 at Tue May 2 13:20:16 2023 Module time: user time = 69.56 seconds = 1.16 minutes system time = 1.50 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 18156.88 seconds = 302.61 minutes system time = 947.04 seconds = 15.78 minutes total time = 1144 seconds = 19.07 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14268090 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:20:19 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 63.35824319616697 SCF energy = -151.18727473177341 One-electron energy = -327.28900208322619 Two-electron energy = 112.74348415528610 Reference energy = -151.18727473177313 *** tstop() called on node20 at Tue May 2 13:20:31 2023 Module time: user time = 122.84 seconds = 2.05 minutes system time = 6.67 seconds = 0.11 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 18286.18 seconds = 304.77 minutes system time = 954.35 seconds = 15.91 minutes total time = 1159 seconds = 19.32 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.358243196166967 SCF energy (wfn) = -151.187274731773414 Reference energy (file100) = -151.187274731773130 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.5935645195047208 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.593564519504721 0.000e+00 0.000000 0.000000 0.000000 0.197713 1 -0.597169474071216 1.070e-01 0.014844 0.056135 0.056135 0.188885 2 -0.618019637219088 5.094e-02 0.014238 0.052089 0.052089 0.207580 3 -0.626900526207785 2.466e-02 0.017961 0.066547 0.066547 0.216623 4 -0.626481945571449 7.196e-03 0.018555 0.068603 0.068603 0.218076 5 -0.626634310057200 3.194e-03 0.018819 0.069536 0.069536 0.218742 6 -0.626672803855301 1.105e-03 0.018849 0.069639 0.069639 0.218563 7 -0.626652290397874 5.450e-04 0.018843 0.069537 0.069537 0.218408 8 -0.626649487795931 2.463e-04 0.018843 0.069507 0.069507 0.218358 9 -0.626657302429550 1.291e-04 0.018844 0.069500 0.069500 0.218348 10 -0.626649928283208 7.433e-05 0.018843 0.069488 0.069488 0.218344 11 -0.626652295924744 3.363e-05 0.018842 0.069487 0.069487 0.218351 12 -0.626650991451951 1.335e-05 0.018842 0.069489 0.069489 0.218351 13 -0.626651139798504 5.855e-06 0.018841 0.069489 0.069489 0.218352 14 -0.626651135678968 2.469e-06 0.018842 0.069490 0.069490 0.218352 15 -0.626651167776633 1.132e-06 0.018842 0.069490 0.069490 0.218352 16 -0.626651167870388 6.084e-07 0.018842 0.069490 0.069490 0.218352 17 -0.626651168771169 3.992e-07 0.018842 0.069490 0.069490 0.218352 18 -0.626651170478568 2.172e-07 0.018842 0.069490 0.069490 0.218352 19 -0.626651166576807 1.079e-07 0.018842 0.069490 0.069490 0.218352 20 -0.626651166235276 5.236e-08 0.018842 0.069490 0.069490 0.218352 Iterations converged. Largest TIA Amplitudes: 11 74 0.0534267344 11 76 0.0396743491 10 8 -0.0310710730 7 0 -0.0284404741 8 9 0.0184657640 10 30 0.0155826566 11 87 0.0148382816 7 4 -0.0128050050 8 12 -0.0111733884 11 78 0.0110006075 Largest TIjAb Amplitudes: 11 11 73 73 -0.1235098479 10 10 0 0 -0.1174380665 11 11 73 75 0.0539821438 11 11 75 73 0.0539821438 7 7 0 0 -0.0459389570 8 8 73 73 -0.0453063243 9 9 73 73 -0.0437347970 7 10 0 3 -0.0429169910 10 7 3 0 -0.0429169910 10 11 0 73 0.0420531771 SCF energy (wfn) = -151.187274731773414 Reference energy (file100) = -151.187274731773130 Opposite-spin MP2 correlation energy = -0.462876235676502 Same-spin MP2 correlation energy = -0.130688283828219 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.593564519504721 * MP2 total energy = -151.780839251277854 Opposite-spin CCSD correlation energy = -0.510346182362456 Same-spin CCSD correlation energy = -0.116304983872823 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.626651166235276 * CCSD total energy = -151.813925898008392 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.358243196166967 Reference (wfn) = 0 SCF energy (wfn) = -151.187274731773414 Reference energy (CC_INFO) = -151.187274731773130 CCSD energy (CC_INFO) = -0.626651166235276 Total CCSD energy (CC_INFO) = -151.813925898008392 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.626873402853447 5.157e-08 1 -0.596236160484843 3.526e-02 2 -0.593654978415241 1.085e-02 3 -0.592337917275147 5.359e-03 4 -0.592230309287446 2.227e-03 5 -0.592345141215044 9.392e-04 6 -0.592320039160581 3.526e-04 7 -0.592328660663153 1.611e-04 8 -0.592334028871645 7.740e-05 9 -0.592334384230396 4.224e-05 10 -0.592335357305890 2.571e-05 11 -0.592334351078104 1.400e-05 12 -0.592334235674994 5.462e-06 13 -0.592334113167269 2.584e-06 14 -0.592334054548776 1.084e-06 15 -0.592334051754974 5.103e-07 16 -0.592334043871126 2.324e-07 17 -0.592334048172749 1.166e-07 18 -0.592334048767644 5.063e-08 Largest LIA Amplitudes: 11 74 0.0327946115 11 76 0.0273941042 7 0 -0.0237213086 10 8 -0.0215535671 8 9 0.0169916938 10 30 0.0114308788 11 87 0.0104424347 8 12 -0.0103307108 7 4 -0.0091881367 7 18 -0.0087636891 Largest LIjAb Amplitudes: 11 11 73 73 -0.1097180455 10 10 0 0 -0.1074833070 11 11 73 75 0.0491206250 11 11 75 73 0.0491206250 8 8 73 73 -0.0409905615 7 7 0 0 -0.0409472161 7 10 0 3 -0.0401817964 10 7 3 0 -0.0401817964 8 8 74 74 -0.0400903026 9 9 73 73 -0.0396847292 Iterations converged. Overlap = 0.72756396609 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.358243196166967 SCF energy (wfn) = -151.187274731773414 Reference energy (file100) = -151.187274731773130 CCSD energy (CC_INFO) = -0.626651166235276 Total CCSD energy (CC_INFO) = -151.813925898008392 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.977744493786588 Kinetic energy (corr) = 0.777096885106396 Kinetic energy (total) = 151.754841378892991 -V/T (ref) = 2.001387822017669 -V/T (corr) = 1.806400306378114 -V/T (total) = 2.000389341905527 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.169561402488 3.690701039159 0.000000000000 C -0.004197190676 1.221602191358 0.000000000000 C 0.054537965205 -1.219160164824 0.000000000000 C 0.119220627959 -3.693143065692 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001084722129 -0.000241595899 0.000000000000 2 0.002270945520 -0.001239949650 0.000000000000 3 -0.001222017796 0.001458711335 0.000000000000 4 0.000035794406 0.000022834214 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.1695614025 3.6907010392 0.0000000000 C -0.0041971907 1.2216021914 0.0000000000 C 0.0545379652 -1.2191601648 0.0000000000 C 0.1192206280 -3.6931430657 0.0000000000 -0.0010847221 -0.0002415959 0.0000000000 0.0022709455 -0.0012399496 0.0000000000 -0.0012220178 0.0014587113 0.0000000000 0.0000357944 0.0000228342 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.474630 1.309518 R(2,3) = 2.441469 1.291970 R(3,4) = 2.474828 1.309623 L(2,3,4) = 3.139513 179.880849 l(2,3,4) = 3.141593 180.000000 L(1,2,3) = 3.098779 177.546937 l(1,2,3) = 3.141593 180.000000 Current energy : -151.8139258980 Energy change for the previous step: Projected : -0.0001907031 Actual : -0.0001171312 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 3 2 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.02341 Projected energy change by RFO approximation: -0.0000858367 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.309518 0.001389 -0.000446 1.309072 2 R(2,3) = 1.291970 0.012438 0.002264 1.294233 3 R(3,4) = 1.309623 0.000180 -0.000371 1.309252 4 L(2,3,4) = 179.880849 0.000007 0.039794 179.920643 5 l(2,3,4) = 180.000000 0.000000 0.000000 180.000000 6 L(1,2,3) = 177.546937 0.000207 1.316726 178.863663 7 l(1,2,3) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -151.81392590 -1.17e-04 2.72e-03 1.18e-03 o 2.30e-02 8.85e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.0809516684 1.9544658662 0.0000000000 C -0.0141624477 0.6470988010 0.0000000000 C 0.0262235291 -0.6465042058 0.0000000000 C 0.0688905870 -1.9550604614 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.080951668673 1.954465873918 0.000000000000 C -0.014162447747 0.647098803545 0.000000000000 C 0.026223529187 -0.646504208348 0.000000000000 C 0.068890587233 -1.955060469115 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:22:19 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.080951668673 1.954465873918 0.000000000000 12.000000000000 C -0.014162447747 0.647098803545 0.000000000000 12.000000000000 C 0.026223529187 -0.646504208348 0.000000000000 12.000000000000 C 0.068890587233 -1.955060469115 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 7641.09703 B = 0.16545 C = 0.16544 [cm^-1] Rotational constants: A = 229074325.91934 B = 4960.00259 C = 4959.89520 [MHz] Nuclear repulsion = 63.327226770681044 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107859 shell quartets total. Whereas there are 490545 unique shell quartets. 125.84 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7145159140E-05. Reciprocal condition number of the overlap matrix is 2.6507104455E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.18494761693646 -1.51185e+02 3.82545e-04 @RHF iter 1: -151.18722965969400 -2.28204e-03 4.17725e-05 DIIS @RHF iter 2: -151.18724489050146 -1.52308e-05 1.60086e-05 DIIS @RHF iter 3: -151.18724746336500 -2.57286e-06 8.99062e-06 DIIS @RHF iter 4: -151.18724811456599 -6.51201e-07 2.90497e-06 DIIS @RHF iter 5: -151.18724824484835 -1.30282e-07 1.12206e-06 DIIS @RHF iter 6: -151.18724827198960 -2.71413e-08 2.45376e-07 DIIS @RHF iter 7: -151.18724827281579 -8.26191e-10 9.86802e-08 DIIS @RHF iter 8: -151.18724827289981 -8.40146e-11 3.28153e-08 DIIS @RHF iter 9: -151.18724827291337 -1.35572e-11 1.07781e-08 DIIS @RHF iter 10: -151.18724827291641 -3.04112e-12 4.97060e-09 DIIS @RHF iter 11: -151.18724827291737 -9.66338e-13 2.71868e-09 DIIS @RHF iter 12: -151.18724827291723 1.42109e-13 5.08996e-10 DIIS @RHF iter 13: -151.18724827291717 5.68434e-14 1.11490e-10 DIIS @RHF iter 14: -151.18724827291726 -8.52651e-14 3.84341e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.355195 2Ap -11.355149 3Ap -11.325788 4Ap -11.323698 5Ap -1.146774 6Ap -1.042727 7Ap -0.899009 8Ap -0.542901 9Ap -0.518946 10Ap -0.505634 1App -0.495488 11Ap -0.389869 Virtual: 2App -0.090523 12Ap 0.052310 3App 0.089360 13Ap 0.180247 14Ap 0.192557 15Ap 0.252355 4App 0.263012 16Ap 0.296121 5App 0.297814 17Ap 0.300459 18Ap 0.302193 19Ap 0.384228 20Ap 0.394621 6App 0.404619 21Ap 0.416882 7App 0.440195 22Ap 0.442422 8App 0.551750 23Ap 0.553566 24Ap 0.616105 25Ap 0.649455 9App 0.649632 26Ap 0.675896 27Ap 0.678575 10App 0.770023 28Ap 0.770399 29Ap 0.857692 11App 0.939959 30Ap 0.949448 12App 0.960955 31Ap 0.961141 32Ap 1.011967 33Ap 1.081756 13App 1.204731 34Ap 1.217002 14App 1.237037 35Ap 1.237131 36Ap 1.392616 37Ap 1.455256 15App 1.497403 38Ap 1.506885 39Ap 1.620806 16App 1.641343 40Ap 1.646986 41Ap 1.650073 17App 1.689293 42Ap 1.698667 43Ap 1.833610 18App 1.859352 19App 1.862258 44Ap 1.875044 45Ap 1.879419 46Ap 1.906745 47Ap 2.091643 20App 2.150159 48Ap 2.163601 49Ap 2.431456 21App 2.596078 50Ap 2.596426 22App 2.672621 51Ap 2.672622 52Ap 2.736870 23App 2.824123 53Ap 2.824125 54Ap 2.904864 24App 2.904917 55Ap 2.948739 25App 2.997649 56Ap 3.013511 26App 3.032894 57Ap 3.032901 27App 3.065114 58Ap 3.065402 28App 3.181630 59Ap 3.193972 29App 3.241860 60Ap 3.242175 30App 3.258975 61Ap 3.269768 62Ap 3.277239 31App 3.294384 63Ap 3.294602 32App 3.296767 64Ap 3.298151 65Ap 3.450191 33App 3.450647 66Ap 3.461251 67Ap 3.619393 68Ap 3.665047 34App 3.665190 35App 3.739064 69Ap 3.764129 36App 3.812333 70Ap 3.830433 71Ap 3.855588 72Ap 4.265479 37App 4.351766 73Ap 4.360631 38App 4.368448 74Ap 4.385375 75Ap 4.764893 76Ap 5.062580 39App 5.096281 77Ap 5.119129 40App 5.340479 78Ap 5.361110 79Ap 5.730262 80Ap 5.757815 81Ap 22.904366 82Ap 23.254637 83Ap 24.461421 84Ap 24.632437 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.18724827291726 => Energetics <= Nuclear Repulsion Energy = 63.3272267706810439 One-Electron Energy = -327.2265927377904973 Two-Electron Energy = 112.7121176941922300 Total Energy = -151.1872482729172589 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0051 Y: -0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0051 Y: -0.0000 Z: 0.0000 Total: 0.0051 Dipole Moment: [D] X: 0.0130 Y: -0.0001 Z: 0.0000 Total: 0.0130 *** tstop() called on node20 at Tue May 2 13:22:23 2023 Module time: user time = 74.91 seconds = 1.25 minutes system time = 1.42 seconds = 0.02 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 20131.38 seconds = 335.52 minutes system time = 1049.52 seconds = 17.49 minutes total time = 1271 seconds = 21.18 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14266339 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:22:26 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 63.32722677068104 SCF energy = -151.18724827291726 One-electron energy = -327.22659274607275 Two-electron energy = 112.71211770247470 Reference energy = -151.18724827291700 *** tstop() called on node20 at Tue May 2 13:22:39 2023 Module time: user time = 118.21 seconds = 1.97 minutes system time = 6.42 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 20256.55 seconds = 337.61 minutes system time = 1056.55 seconds = 17.61 minutes total time = 1287 seconds = 21.45 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.327226770681044 SCF energy (wfn) = -151.187248272917259 Reference energy (file100) = -151.187248272917003 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.5936628971228356 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.593662897122836 0.000e+00 0.000000 0.000000 0.000000 0.198080 1 -0.597222195364100 1.071e-01 0.014853 0.056208 0.056208 0.189226 2 -0.618086316753140 5.098e-02 0.014244 0.052157 0.052157 0.208002 3 -0.626972915971487 2.466e-02 0.017965 0.066617 0.066617 0.217105 4 -0.626554040857002 7.191e-03 0.018558 0.068669 0.068669 0.218571 5 -0.626706342958273 3.191e-03 0.018820 0.069601 0.069601 0.219248 6 -0.626744827333983 1.103e-03 0.018851 0.069703 0.069703 0.219070 7 -0.626724342701693 5.436e-04 0.018844 0.069602 0.069602 0.218914 8 -0.626721548662413 2.455e-04 0.018844 0.069572 0.069572 0.218864 9 -0.626729328703251 1.285e-04 0.018844 0.069565 0.069565 0.218854 10 -0.626721981702066 7.396e-05 0.018844 0.069553 0.069553 0.218850 11 -0.626724338709771 3.347e-05 0.018843 0.069552 0.069552 0.218857 12 -0.626723040398320 1.331e-05 0.018843 0.069553 0.069553 0.218857 13 -0.626723188215255 5.842e-06 0.018842 0.069553 0.069553 0.218858 14 -0.626723182937485 2.465e-06 0.018843 0.069554 0.069554 0.218858 15 -0.626723215034557 1.132e-06 0.018843 0.069555 0.069555 0.218858 16 -0.626723215061072 6.096e-07 0.018843 0.069555 0.069555 0.218858 17 -0.626723215954982 4.003e-07 0.018843 0.069555 0.069555 0.218858 18 -0.626723217751874 2.179e-07 0.018843 0.069555 0.069555 0.218858 19 -0.626723213861697 1.079e-07 0.018843 0.069555 0.069555 0.218858 20 -0.626723213510486 5.215e-08 0.018843 0.069555 0.069555 0.218858 Iterations converged. Largest TIA Amplitudes: 11 74 0.0534176806 11 76 0.0397952091 10 8 -0.0313978290 7 0 0.0283679780 8 9 0.0188336069 10 30 0.0156164832 11 87 0.0148691257 7 4 -0.0128318727 8 12 -0.0112324560 11 78 0.0109651511 Largest TIjAb Amplitudes: 11 11 73 73 -0.1242206990 10 10 0 0 -0.1169588049 11 11 73 75 0.0541319073 11 11 75 73 0.0541319073 7 7 0 0 -0.0460112076 8 8 73 73 -0.0452814220 9 9 73 73 -0.0437132836 7 10 0 3 0.0430140326 10 7 3 0 0.0430140326 10 11 0 73 -0.0419925888 SCF energy (wfn) = -151.187248272917259 Reference energy (file100) = -151.187248272917003 Opposite-spin MP2 correlation energy = -0.462961137657147 Same-spin MP2 correlation energy = -0.130701759465689 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.593662897122836 * MP2 total energy = -151.780911170039843 Opposite-spin CCSD correlation energy = -0.510426785361491 Same-spin CCSD correlation energy = -0.116296428148998 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.626723213510486 * CCSD total energy = -151.813971486427477 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.327226770681044 Reference (wfn) = 0 SCF energy (wfn) = -151.187248272917259 Reference energy (CC_INFO) = -151.187248272917003 CCSD energy (CC_INFO) = -0.626723213510486 Total CCSD energy (CC_INFO) = -151.813971486427477 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.626946298429367 5.063e-08 1 -0.596289411965900 3.527e-02 2 -0.593707791502044 1.086e-02 3 -0.592387969893192 5.362e-03 4 -0.592281990413082 2.226e-03 5 -0.592396666233496 9.388e-04 6 -0.592371619813762 3.523e-04 7 -0.592380238205460 1.609e-04 8 -0.592385608968167 7.728e-05 9 -0.592385966931502 4.217e-05 10 -0.592386939651212 2.566e-05 11 -0.592385933213692 1.398e-05 12 -0.592385820237417 5.454e-06 13 -0.592385697165748 2.578e-06 14 -0.592385638694008 1.081e-06 15 -0.592385635856192 5.086e-07 16 -0.592385627872118 2.315e-07 17 -0.592385632136180 1.160e-07 18 -0.592385632741097 5.014e-08 Largest LIA Amplitudes: 11 74 0.0327882617 11 76 0.0274810153 7 0 0.0236331734 10 8 -0.0217604183 8 9 0.0173261810 10 30 0.0114565502 11 87 0.0104583883 8 12 -0.0103724163 7 18 -0.0092064013 7 4 -0.0092041306 Largest LIjAb Amplitudes: 11 11 73 73 -0.1103203948 10 10 0 0 -0.1070631086 11 11 73 75 0.0492486645 11 11 75 73 0.0492486645 7 7 0 0 -0.0410338570 8 8 73 73 -0.0409557971 7 10 0 3 0.0402787031 10 7 3 0 0.0402787031 8 8 74 74 -0.0400749857 9 9 73 73 -0.0396556495 Iterations converged. Overlap = 0.72745707856 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.327226770681044 SCF energy (wfn) = -151.187248272917259 Reference energy (file100) = -151.187248272917003 CCSD energy (CC_INFO) = -0.626723213510486 Total CCSD energy (CC_INFO) = -151.813971486427477 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.972006129486147 Kinetic energy (corr) = 0.777713616782000 Kinetic energy (total) = 151.749719746268141 -V/T (ref) = 2.001425708970484 -V/T (corr) = 1.805853465834534 -V/T (total) = 2.000423405988932 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.152976483190 3.693405223258 0.000000000000 C -0.026763147508 1.222839514812 0.000000000000 C 0.049555288206 -1.221715892735 0.000000000000 C 0.130184342492 -3.694528845336 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000479862931 -0.000547076854 0.000000000000 2 0.000977958731 0.001916707384 0.000000000000 3 -0.000515059882 -0.001687370072 0.000000000000 4 0.000016964082 0.000317739541 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.1529764832 3.6934052233 0.0000000000 C -0.0267631475 1.2228395148 0.0000000000 C 0.0495552882 -1.2217158927 0.0000000000 C 0.1301843425 -3.6945288453 0.0000000000 -0.0004798629 -0.0005470769 0.0000000000 0.0009779587 0.0019167074 0.0000000000 -0.0005150599 -0.0016873701 0.0000000000 0.0000169641 0.0003177395 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.473788 1.309072 R(2,3) = 2.445746 1.294233 R(3,4) = 2.474127 1.309252 L(2,3,4) = 3.140208 179.920643 l(2,3,4) = 3.141593 180.000000 L(1,2,3) = 3.121760 178.863663 l(1,2,3) = 3.141593 180.000000 Current energy : -151.8139714864 Energy change for the previous step: Projected : -0.0000858367 Actual : -0.0000455884 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 4 3 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.01448 Projected energy change by RFO approximation: -0.0000161504 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.309072 0.004300 0.000211 1.309283 2 R(2,3) = 1.294233 -0.011150 -0.000279 1.293954 3 R(3,4) = 1.309252 0.002612 -0.000007 1.309245 4 L(2,3,4) = 179.920643 0.000005 0.033568 179.954211 5 l(2,3,4) = 180.000000 -0.000000 0.000000 180.000000 6 L(1,2,3) = 178.863663 0.000095 0.828282 179.691945 7 l(1,2,3) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 5 -151.81397149 -4.56e-05 1.35e-03 7.35e-04 o 1.45e-02 5.47e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.0754501175 1.9547884414 0.0000000000 C -0.0216243430 0.6466121571 0.0000000000 C 0.0246193445 -0.6465150477 0.0000000000 C 0.0724551161 -1.9548855508 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.075450117831 1.954788449113 0.000000000000 C -0.021624343083 0.646612159664 0.000000000000 C 0.024619344549 -0.646515050275 0.000000000000 C 0.072455116365 -1.954885558503 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:24:27 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.075450117831 1.954788449113 0.000000000000 12.000000000000 C -0.021624343083 0.646612159664 0.000000000000 12.000000000000 C 0.024619344549 -0.646515050275 0.000000000000 12.000000000000 C 0.072455116365 -1.954885558503 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 115126.65060 B = 0.16545 C = 0.16545 [cm^-1] Rotational constants: A = 3451410156.47366 B = 4960.02474 C = 4960.01762 [MHz] Nuclear repulsion = 63.328707036743850 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7125304386E-05. Reciprocal condition number of the overlap matrix is 2.6475755332E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.18734973320926 -1.51187e+02 2.34223e-04 @RHF iter 1: -151.18725917644215 9.05568e-05 2.54505e-05 DIIS @RHF iter 2: -151.18726501389870 -5.83746e-06 8.97105e-06 DIIS @RHF iter 3: -151.18726607709601 -1.06320e-06 3.22082e-06 DIIS @RHF iter 4: -151.18726620517117 -1.28075e-07 1.58980e-06 DIIS @RHF iter 5: -151.18726623889461 -3.37234e-08 7.39029e-07 DIIS @RHF iter 6: -151.18726624764486 -8.75025e-09 1.38886e-07 DIIS @RHF iter 7: -151.18726624796051 -3.15652e-10 3.51140e-08 DIIS @RHF iter 8: -151.18726624797526 -1.47509e-11 1.88887e-08 DIIS @RHF iter 9: -151.18726624797895 -3.69482e-12 7.00202e-09 DIIS @RHF iter 10: -151.18726624798043 -1.47793e-12 3.69856e-09 DIIS @RHF iter 11: -151.18726624798052 -8.52651e-14 1.65144e-09 DIIS @RHF iter 12: -151.18726624798069 -1.70530e-13 3.54347e-10 DIIS @RHF iter 13: -151.18726624798083 -1.42109e-13 5.59074e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.355201 2Ap -11.355185 3Ap -11.325747 4Ap -11.323655 5Ap -1.146795 6Ap -1.042666 7Ap -0.899073 8Ap -0.542912 9Ap -0.518950 10Ap -0.505640 1App -0.495537 11Ap -0.389808 Virtual: 2App -0.090471 12Ap 0.052262 3App 0.089332 13Ap 0.180260 14Ap 0.192413 15Ap 0.252420 4App 0.263051 16Ap 0.296138 5App 0.297820 17Ap 0.300460 18Ap 0.302179 19Ap 0.384231 20Ap 0.394771 6App 0.404637 21Ap 0.416767 7App 0.440179 22Ap 0.442404 8App 0.551860 23Ap 0.553790 24Ap 0.616083 25Ap 0.649353 9App 0.649567 26Ap 0.675833 27Ap 0.678485 10App 0.770021 28Ap 0.770410 29Ap 0.858269 11App 0.940038 30Ap 0.949132 12App 0.960873 31Ap 0.960981 32Ap 1.011931 33Ap 1.081800 13App 1.204949 34Ap 1.217322 35Ap 1.236844 14App 1.236888 36Ap 1.392687 37Ap 1.455556 15App 1.497456 38Ap 1.506759 39Ap 1.620896 16App 1.641372 40Ap 1.647717 41Ap 1.649972 17App 1.689321 42Ap 1.698700 43Ap 1.833818 18App 1.859384 19App 1.862228 44Ap 1.875939 45Ap 1.880520 46Ap 1.904184 47Ap 2.092013 20App 2.150703 48Ap 2.163551 49Ap 2.432214 21App 2.595899 50Ap 2.596225 22App 2.672615 51Ap 2.672616 52Ap 2.737576 23App 2.824204 53Ap 2.824206 54Ap 2.904894 24App 2.904955 55Ap 2.949107 25App 2.997703 56Ap 3.013077 26App 3.032789 57Ap 3.032796 27App 3.065025 58Ap 3.065309 28App 3.181929 59Ap 3.194733 29App 3.241967 60Ap 3.242259 30App 3.259806 61Ap 3.269379 62Ap 3.279373 63Ap 3.293844 31App 3.293983 32App 3.296146 64Ap 3.296744 65Ap 3.450026 33App 3.450616 66Ap 3.460038 67Ap 3.620170 68Ap 3.665112 34App 3.665288 35App 3.738911 69Ap 3.763685 36App 3.812697 70Ap 3.831132 71Ap 3.855327 72Ap 4.265596 37App 4.357074 38App 4.363349 73Ap 4.363402 74Ap 4.382548 75Ap 4.765090 76Ap 5.063619 39App 5.096478 77Ap 5.119300 40App 5.340678 78Ap 5.361072 79Ap 5.730825 80Ap 5.758264 81Ap 22.904059 82Ap 23.255323 83Ap 24.462165 84Ap 24.632943 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.18726624798083 => Energetics <= Nuclear Repulsion Energy = 63.3287070367438503 One-Electron Energy = -327.2296073716575506 Two-Electron Energy = 112.7136340869328421 Total Energy = -151.1872662479808298 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0013 Y: 0.0002 Z: 0.0000 Dipole Moment: [e a0] X: 0.0013 Y: 0.0002 Z: 0.0000 Total: 0.0013 Dipole Moment: [D] X: 0.0032 Y: 0.0004 Z: 0.0000 Total: 0.0032 *** tstop() called on node20 at Tue May 2 13:24:30 2023 Module time: user time = 58.61 seconds = 0.98 minutes system time = 1.32 seconds = 0.02 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 22081.59 seconds = 368.03 minutes system time = 1151.90 seconds = 19.20 minutes total time = 1398 seconds = 23.30 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14266687 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:24:33 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 63.32870703674385 SCF energy = -151.18726624798083 One-electron energy = -327.22960736965086 Two-electron energy = 112.71363408492638 Reference energy = -151.18726624798063 *** tstop() called on node20 at Tue May 2 13:24:46 2023 Module time: user time = 117.05 seconds = 1.95 minutes system time = 6.49 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 22205.73 seconds = 370.10 minutes system time = 1159.08 seconds = 19.32 minutes total time = 1414 seconds = 23.57 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.328707036743850 SCF energy (wfn) = -151.187266247980830 Reference energy (file100) = -151.187266247980631 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.5936542647319201 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.593654264731920 0.000e+00 0.000000 0.000000 0.000000 0.198033 1 -0.597217220440573 1.071e-01 0.014853 0.056203 0.056203 0.189182 2 -0.618080542871396 5.098e-02 0.014245 0.052153 0.052153 0.207948 3 -0.626967214534535 2.466e-02 0.017966 0.066615 0.066615 0.217043 4 -0.626548438217395 7.193e-03 0.018559 0.068668 0.068668 0.218508 5 -0.626700744464494 3.191e-03 0.018822 0.069601 0.069601 0.219183 6 -0.626739210294720 1.103e-03 0.018853 0.069703 0.069703 0.219006 7 -0.626718719344129 5.436e-04 0.018846 0.069602 0.069602 0.218850 8 -0.626715920700176 2.455e-04 0.018846 0.069572 0.069572 0.218799 9 -0.626723699241624 1.285e-04 0.018846 0.069565 0.069565 0.218790 10 -0.626716353902566 7.395e-05 0.018846 0.069553 0.069553 0.218786 11 -0.626718709636600 3.347e-05 0.018845 0.069552 0.069552 0.218793 12 -0.626717411301823 1.331e-05 0.018845 0.069554 0.069554 0.218792 13 -0.626717559060784 5.840e-06 0.018844 0.069554 0.069554 0.218793 14 -0.626717553873155 2.463e-06 0.018845 0.069555 0.069555 0.218793 15 -0.626717585945805 1.130e-06 0.018845 0.069555 0.069555 0.218793 16 -0.626717585982903 6.085e-07 0.018845 0.069555 0.069555 0.218793 17 -0.626717586872718 3.996e-07 0.018845 0.069555 0.069555 0.218793 18 -0.626717588650198 2.176e-07 0.018845 0.069555 0.069555 0.218793 19 -0.626717584758356 1.078e-07 0.018845 0.069555 0.069555 0.218793 20 -0.626717584408296 5.212e-08 0.018845 0.069555 0.069555 0.218793 Iterations converged. Largest TIA Amplitudes: 11 74 0.0534292381 11 76 0.0397808894 10 8 -0.0315392589 7 0 0.0283916037 8 9 0.0189094921 10 30 0.0156274890 11 87 0.0148654430 7 4 -0.0128402265 8 12 -0.0112428623 7 28 -0.0110690824 Largest TIjAb Amplitudes: 11 11 73 73 -0.1241239102 10 10 0 0 -0.1170420208 11 11 73 75 0.0541193250 11 11 75 73 0.0541193250 7 7 0 0 -0.0460019030 8 8 73 73 -0.0452843301 9 9 73 73 -0.0437149655 7 10 0 3 0.0430216362 10 7 3 0 0.0430216362 10 11 0 73 -0.0420072624 SCF energy (wfn) = -151.187266247980830 Reference energy (file100) = -151.187266247980631 Opposite-spin MP2 correlation energy = -0.462953020436659 Same-spin MP2 correlation energy = -0.130701244295261 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.593654264731920 * MP2 total energy = -151.780920512712555 Opposite-spin CCSD correlation energy = -0.510419163239632 Same-spin CCSD correlation energy = -0.116298421168652 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.626717584408296 * CCSD total energy = -151.813983832388914 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.328707036743850 Reference (wfn) = 0 SCF energy (wfn) = -151.187266247980830 Reference energy (CC_INFO) = -151.187266247980631 CCSD energy (CC_INFO) = -0.626717584408296 Total CCSD energy (CC_INFO) = -151.813983832388914 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.626940556249460 5.014e-08 1 -0.596285363092872 3.527e-02 2 -0.593703181635152 1.086e-02 3 -0.592383787688722 5.362e-03 4 -0.592277569603664 2.227e-03 5 -0.592392288545321 9.391e-04 6 -0.592367226414191 3.524e-04 7 -0.592375846738188 1.610e-04 8 -0.592381219198981 7.729e-05 9 -0.592381577275636 4.217e-05 10 -0.592382550047255 2.566e-05 11 -0.592381543897315 1.398e-05 12 -0.592381430530835 5.455e-06 13 -0.592381307572485 2.578e-06 14 -0.592381249070524 1.081e-06 15 -0.592381246232329 5.085e-07 16 -0.592381238266364 2.313e-07 17 -0.592381242528000 1.158e-07 18 -0.592381243133010 5.003e-08 Largest LIA Amplitudes: 11 74 0.0327967846 11 76 0.0274700115 7 0 0.0236559610 10 8 -0.0218607642 8 9 0.0173978487 10 30 0.0114648450 11 87 0.0104562800 8 12 -0.0103830964 7 18 -0.0092957954 7 4 -0.0092106354 Largest LIjAb Amplitudes: 11 11 73 73 -0.1102379696 10 10 0 0 -0.1071364654 11 11 73 75 0.0492380199 11 11 75 73 0.0492380199 7 7 0 0 -0.0410213974 8 8 73 73 -0.0409599734 7 10 0 3 0.0402850917 10 7 3 0 0.0402850917 8 8 74 74 -0.0400793840 9 9 73 73 -0.0396584175 Iterations converged. Overlap = 0.72746248929 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.328707036743850 SCF energy (wfn) = -151.187266247980830 Reference energy (file100) = -151.187266247980631 CCSD energy (CC_INFO) = -0.626717584408296 Total CCSD energy (CC_INFO) = -151.813983832388914 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.972281757596022 Kinetic energy (corr) = 0.777682101927452 Kinetic energy (total) = 151.749963859523461 -V/T (ref) = 2.001423999742746 -V/T (corr) = 1.805878884000292 -V/T (total) = 2.000421878010625 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.142580058834 3.694014802032 0.000000000000 C -0.040864086070 1.221919891156 0.000000000000 C 0.046523818586 -1.221736381006 0.000000000000 C 0.136920326318 -3.694198312183 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000125365751 -0.000294341172 0.000000000000 2 0.000245965023 0.001327449560 0.000000000000 3 -0.000126738525 -0.001364399787 0.000000000000 4 0.000006139254 0.000331291397 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.1425800588 3.6940148020 0.0000000000 C -0.0408640861 1.2219198912 0.0000000000 C 0.0465238186 -1.2217363810 0.0000000000 C 0.1369203263 -3.6941983122 0.0000000000 -0.0001253658 -0.0002943412 0.0000000000 0.0002459650 0.0013274496 0.0000000000 -0.0001267385 -0.0013643998 0.0000000000 0.0000061393 0.0003312914 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.474187 1.309283 R(2,3) = 2.445218 1.293954 R(3,4) = 2.474114 1.309245 L(2,3,4) = 3.140793 179.954211 l(2,3,4) = 3.141593 180.000000 L(1,2,3) = 3.136216 179.691945 l(1,2,3) = 3.141593 180.000000 Current energy : -151.8139838324 Energy change for the previous step: Projected : -0.0000161504 Actual : -0.0000123460 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 5 4 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00531 Projected energy change by RFO approximation: -0.0000026274 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.309283 0.002380 0.000263 1.309546 2 R(2,3) = 1.293954 -0.008471 -0.000701 1.293253 3 R(3,4) = 1.309245 0.002726 0.000221 1.309466 4 L(2,3,4) = 179.954211 0.000003 0.020549 179.974761 5 l(2,3,4) = 180.000000 -0.000000 0.000000 180.000000 6 L(1,2,3) = 179.691945 0.000026 0.291366 179.983311 7 l(1,2,3) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 6 -151.81398383 -1.23e-05 1.03e-03 4.42e-04 o 5.09e-03 2.01e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.0735497487 1.9547691126 0.0000000000 C -0.0242185578 0.6461526486 0.0000000000 C 0.0241224374 -0.6461965221 0.0000000000 C 0.0736458691 -1.9547252390 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.073549748998 1.954769120300 0.000000000000 C -0.024218557905 0.646152651097 0.000000000000 C 0.024122437507 -0.646196524670 0.000000000000 C 0.073645869396 -1.954725246727 0.000000000000 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:26:33 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 0.000000000000 12.000000000000 C 0.024122437507 -0.646196524670 0.000000000000 12.000000000000 C 0.073645869396 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 25646821.60338 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 768872368836.59253 B = 4961.02412 C = 4961.02409 [MHz] Nuclear repulsion = 63.334122725078203 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--4.default.15810.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109710691E-05. Reciprocal condition number of the overlap matrix is 2.6448988502E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 84 84 11 11 11 0 A" 40 40 1 1 1 0 ------------------------------------------------------- Total 124 124 12 12 12 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -151.18777352169562 -1.51188e+02 8.57696e-05 @RHF iter 1: -151.18728015895837 4.93363e-04 9.12274e-06 DIIS @RHF iter 2: -151.18728088291400 -7.23956e-07 3.52001e-06 DIIS @RHF iter 3: -151.18728100367829 -1.20764e-07 2.00083e-06 DIIS @RHF iter 4: -151.18728103532465 -3.16464e-08 6.16226e-07 DIIS @RHF iter 5: -151.18728104133623 -6.01159e-09 2.40330e-07 DIIS @RHF iter 6: -151.18728104257238 -1.23615e-09 4.72214e-08 DIIS @RHF iter 7: -151.18728104261007 -3.76872e-11 1.05390e-08 DIIS @RHF iter 8: -151.18728104261149 -1.42109e-12 5.70796e-09 DIIS @RHF iter 9: -151.18728104261160 -1.13687e-13 1.39356e-09 DIIS @RHF iter 10: -151.18728104261197 -3.69482e-13 6.44675e-10 DIIS @RHF iter 11: -151.18728104261186 1.13687e-13 3.32258e-10 DIIS @RHF iter 12: -151.18728104261172 1.42109e-13 1.50492e-10 DIIS @RHF iter 13: -151.18728104261166 5.68434e-14 2.65481e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.355256 2Ap -11.355225 3Ap -11.325632 4Ap -11.323532 5Ap -1.146863 6Ap -1.042510 7Ap -0.899199 8Ap -0.542944 9Ap -0.518958 10Ap -0.505654 1App -0.495659 11Ap -0.389648 Virtual: 2App -0.090335 12Ap 0.052142 3App 0.089270 13Ap 0.180252 14Ap 0.192410 15Ap 0.252509 4App 0.263126 16Ap 0.296161 5App 0.297839 17Ap 0.300457 18Ap 0.302168 19Ap 0.384231 20Ap 0.394797 6App 0.404655 21Ap 0.417062 7App 0.440133 22Ap 0.442361 8App 0.551926 23Ap 0.553870 24Ap 0.616203 25Ap 0.649343 9App 0.649563 26Ap 0.675701 27Ap 0.678312 10App 0.770059 28Ap 0.770449 29Ap 0.858276 11App 0.940109 30Ap 0.949182 12App 0.960843 31Ap 0.960946 32Ap 1.011902 33Ap 1.082096 13App 1.204988 34Ap 1.217371 35Ap 1.236929 14App 1.236982 36Ap 1.392719 37Ap 1.455800 15App 1.497593 38Ap 1.506886 39Ap 1.620774 16App 1.641448 40Ap 1.647861 41Ap 1.650519 17App 1.689362 42Ap 1.698741 43Ap 1.833516 18App 1.859488 19App 1.862120 44Ap 1.876090 45Ap 1.880558 46Ap 1.903534 47Ap 2.092023 20App 2.150919 48Ap 2.163721 49Ap 2.432718 21App 2.595992 50Ap 2.596316 22App 2.672559 51Ap 2.672560 52Ap 2.737760 23App 2.824347 53Ap 2.824349 54Ap 2.904982 24App 2.905045 55Ap 2.949556 25App 2.997796 56Ap 3.013141 26App 3.032624 57Ap 3.032631 27App 3.064828 58Ap 3.065113 28App 3.182309 59Ap 3.195142 29App 3.242141 60Ap 3.242435 30App 3.259862 61Ap 3.269201 62Ap 3.279546 63Ap 3.293776 31App 3.293972 32App 3.296071 64Ap 3.296613 65Ap 3.449953 33App 3.450707 66Ap 3.458205 67Ap 3.620618 68Ap 3.665169 34App 3.665346 35App 3.738954 69Ap 3.763698 36App 3.812914 70Ap 3.831384 71Ap 3.855832 72Ap 4.265181 37App 4.357837 38App 4.363192 73Ap 4.364144 74Ap 4.382392 75Ap 4.765058 76Ap 5.064749 39App 5.096916 77Ap 5.119729 40App 5.340606 78Ap 5.360960 79Ap 5.731392 80Ap 5.759322 81Ap 22.903556 82Ap 23.255331 83Ap 24.462828 84Ap 24.632182 Final Occupation by Irrep: Ap App DOCC [ 11, 1 ] @RHF Final Energy: -151.18728104261166 => Energetics <= Nuclear Repulsion Energy = 63.3341227250782026 One-Electron Energy = -327.2406484394706467 Two-Electron Energy = 112.7192446717807996 Total Energy = -151.1872810426116303 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0002 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: 0.0002 Z: 0.0000 Total: 0.0002 Dipole Moment: [D] X: -0.0001 Y: 0.0005 Z: 0.0000 Total: 0.0005 *** tstop() called on node20 at Tue May 2 13:26:38 2023 Module time: user time = 72.57 seconds = 1.21 minutes system time = 1.67 seconds = 0.03 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 24058.20 seconds = 400.97 minutes system time = 1254.24 seconds = 20.90 minutes total time = 1526 seconds = 25.43 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267151 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:26:40 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 11 0 73 0 App 40 0 1 0 39 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 46.922 (MW) / 375.380 (MB) Size of irrep 1 of integrals: 32.422 (MW) / 259.373 (MB) Total: 79.344 (MW) / 634.753 (MB) Size of irrep 0 of integrals: 5.768 (MW) / 46.142 (MB) Size of irrep 1 of integrals: 2.858 (MW) / 22.867 (MB) Total: 8.626 (MW) / 69.009 (MB) Size of irrep 0 of tijab amplitudes: 0.836 (MW) / 6.686 (MB) Size of irrep 1 of tijab amplitudes: 0.125 (MW) / 1.002 (MB) Total: 0.961 (MW) / 7.688 (MB) Nuclear Rep. energy = 63.33412272507820 SCF energy = -151.18728104261166 One-electron energy = -327.24064844166122 Two-electron energy = 112.71924467397116 Reference energy = -151.18728104261186 *** tstop() called on node20 at Tue May 2 13:26:53 2023 Module time: user time = 118.82 seconds = 1.98 minutes system time = 6.55 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 24179.79 seconds = 403.00 minutes system time = 1261.34 seconds = 21.02 minutes total time = 1541 seconds = 25.68 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334122725078203 SCF energy (wfn) = -151.187281042611659 Reference energy (file100) = -151.187281042611858 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -0.5936340031512067 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.593634003151207 0.000e+00 0.000000 0.000000 0.000000 0.197916 1 -0.597206405640112 1.071e-01 0.014853 0.056188 0.056188 0.189070 2 -0.618067588338992 5.098e-02 0.014245 0.052137 0.052137 0.207811 3 -0.626954112269577 2.466e-02 0.017968 0.066602 0.066602 0.216888 4 -0.626535525903947 7.195e-03 0.018562 0.068658 0.068658 0.218349 5 -0.626687875332463 3.193e-03 0.018825 0.069592 0.069592 0.219021 6 -0.626726329124310 1.104e-03 0.018856 0.069695 0.069695 0.218843 7 -0.626705821384498 5.439e-04 0.018850 0.069594 0.069594 0.218687 8 -0.626703015613869 2.456e-04 0.018850 0.069564 0.069564 0.218637 9 -0.626710798614916 1.286e-04 0.018850 0.069557 0.069557 0.218627 10 -0.626703450003028 7.402e-05 0.018849 0.069545 0.069545 0.218623 11 -0.626705806564644 3.350e-05 0.018848 0.069544 0.069544 0.218630 12 -0.626704506729516 1.332e-05 0.018848 0.069546 0.069546 0.218630 13 -0.626704654440086 5.842e-06 0.018848 0.069546 0.069546 0.218631 14 -0.626704649554488 2.462e-06 0.018848 0.069547 0.069547 0.218631 15 -0.626704681617094 1.129e-06 0.018848 0.069547 0.069547 0.218631 16 -0.626704681675432 6.072e-07 0.018848 0.069547 0.069547 0.218631 17 -0.626704682560352 3.988e-07 0.018848 0.069547 0.069547 0.218631 18 -0.626704684301819 2.173e-07 0.018848 0.069547 0.069547 0.218631 19 -0.626704680405603 1.078e-07 0.018848 0.069547 0.069547 0.218631 20 -0.626704680058412 5.214e-08 0.018848 0.069547 0.069547 0.218631 Iterations converged. Largest TIA Amplitudes: 11 74 0.0534478338 11 76 0.0397434997 10 8 -0.0315859062 7 0 -0.0284302914 8 9 0.0188951758 10 30 -0.0156319632 11 87 0.0148561183 7 4 -0.0128454242 7 28 0.0112502235 8 12 -0.0112392695 Largest TIjAb Amplitudes: 11 11 73 73 -0.1238818837 10 10 0 0 -0.1172341790 11 11 73 75 0.0540802474 11 11 75 73 0.0540802474 7 7 0 0 -0.0459806743 8 8 73 73 -0.0452898862 9 9 73 73 -0.0437183909 7 10 0 3 0.0430166298 10 7 3 0 0.0430166298 10 11 0 73 -0.0420339517 SCF energy (wfn) = -151.187281042611659 Reference energy (file100) = -151.187281042611858 Opposite-spin MP2 correlation energy = -0.462934252816226 Same-spin MP2 correlation energy = -0.130699750334980 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.593634003151207 * MP2 total energy = -151.780915045763066 Opposite-spin CCSD correlation energy = -0.510402343584162 Same-spin CCSD correlation energy = -0.116302336474252 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.626704680058412 * CCSD total energy = -151.813985722670282 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334122725078203 Reference (wfn) = 0 SCF energy (wfn) = -151.187281042611659 Reference energy (CC_INFO) = -151.187281042611858 CCSD energy (CC_INFO) = -0.626704680058412 Total CCSD energy (CC_INFO) = -151.813985722670282 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.626927425896943 5.003e-08 1 -0.596275588725284 3.527e-02 2 -0.593692816235306 1.086e-02 3 -0.592374264691560 5.362e-03 4 -0.592267429124599 2.227e-03 5 -0.592382248975180 9.396e-04 6 -0.592357156215247 3.526e-04 7 -0.592365782273490 1.611e-04 8 -0.592371157334163 7.733e-05 9 -0.592371515449391 4.219e-05 10 -0.592372488424393 2.568e-05 11 -0.592371482731938 1.399e-05 12 -0.592371368425657 5.459e-06 13 -0.592371245663818 2.581e-06 14 -0.592371187077051 1.082e-06 15 -0.592371184245010 5.090e-07 16 -0.592371176316923 2.315e-07 17 -0.592371180586906 1.159e-07 18 -0.592371181190465 5.007e-08 Largest LIA Amplitudes: 11 74 0.0328089104 11 76 0.0274416777 7 0 -0.0236968250 10 8 -0.0218993006 8 9 0.0173875313 10 30 -0.0114680205 11 87 0.0104510043 8 12 -0.0103830474 7 18 -0.0092974240 7 4 -0.0092152809 Largest LIjAb Amplitudes: 11 11 73 73 -0.1100320600 10 10 0 0 -0.1073050516 11 11 73 75 0.0492049309 11 11 75 73 0.0492049309 7 7 0 0 -0.0409932690 8 8 73 73 -0.0409690271 7 10 0 3 0.0402782316 10 7 3 0 0.0402782316 8 8 74 74 -0.0400872163 9 9 73 73 -0.0396647375 Iterations converged. Overlap = 0.72747479920 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334122725078203 SCF energy (wfn) = -151.187281042611659 Reference energy (file100) = -151.187281042611858 CCSD energy (CC_INFO) = -0.626704680058412 Total CCSD energy (CC_INFO) = -151.813985722670282 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.973219902513733 Kinetic energy (corr) = 0.777581082537925 Kinetic energy (total) = 151.750800985051654 -V/T (ref) = 2.001417874906797 -V/T (corr) = 1.805966984192732 -V/T (total) = 2.000416371691013 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.221051545811 0.000000000000 C 0.045584800367 -1.221134454848 0.000000000000 C 0.139170523430 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000006421385 -0.000022989856 0.000000000000 2 0.000018547115 0.000198736321 0.000000000000 3 -0.000019083540 -0.000287293985 0.000000000000 4 0.000006957811 0.000111547513 0.000000000000 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -0.1389888822 3.6939782759 0.0000000000 C -0.0457664416 1.2210515458 0.0000000000 C 0.0455848004 -1.2211344548 0.0000000000 C 0.1391705234 -3.6938953668 0.0000000000 -0.0000064214 -0.0000229899 0.0000000000 0.0000185471 0.0001987363 0.0000000000 -0.0000190835 -0.0002872940 0.0000000000 0.0000069578 0.0001115475 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.474683 1.309546 R(2,3) = 2.443894 1.293253 R(3,4) = 2.474531 1.309466 L(2,3,4) = 3.141152 179.974761 l(2,3,4) = 3.141593 180.000000 L(1,2,3) = 3.141301 179.983311 l(1,2,3) = 3.141593 180.000000 Current energy : -151.8139857227 Energy change for the previous step: Projected : -0.0000026274 Actual : -0.0000018903 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 6 5 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00047 Projected energy change by RFO approximation: -0.0000000900 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.309546 0.000187 0.000032 1.309578 2 R(2,3) = 1.293253 -0.001443 -0.000142 1.293111 3 R(3,4) = 1.309466 0.000916 0.000087 1.309553 4 L(2,3,4) = 179.974761 0.000002 0.007802 179.982563 5 l(2,3,4) = 180.000000 -0.000000 0.000000 180.000000 6 L(1,2,3) = 179.983311 0.000001 0.015627 179.998938 7 l(1,2,3) = 180.000000 0.000000 0.000000 180.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 7 -151.81398572 -1.89e-06 1.75e-04 * 7.99e-05 o 2.73e-04 * 1.67e-04 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 7 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -151.790655698639 -151.790655698639 0.20010914 0.08183732 0.16932931 0.07577873 ~ 2 -151.813171389414 -0.022515690774 0.02797105 0.01089800 0.02799339 0.01476403 ~ 3 -151.813808766825 -0.000637377411 0.00750826 0.00327003 0.02215409 0.00907731 ~ 4 -151.813925898008 -0.000117131183 0.00271824 0.00117746 0.02298120 0.00884886 ~ 5 -151.813971486427 -0.000045588419 0.00135342 0.00073515 0.01445625 0.00547416 ~ 6 -151.813983832389 -0.000012345961 0.00102814 0.00044200 0.00508529 0.00200583 ~ 7 -151.813985722670 -0.000001890281 0.00017517 0.00007987 0.00027274 0.00016715 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -151.8139857226703 Final (previous) structure: Cartesian Geometry (in Angstrom) C -0.0735497487 1.9547691126 0.0000000000 C -0.0242185578 0.6461526486 0.0000000000 C 0.0241224374 -0.6461965221 0.0000000000 C 0.0736458691 -1.9547252390 0.0000000000 Saving final (previous) structure. Cleaning optimization helper files. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.073549748998 1.954769120300 0.000000000000 C -0.024218557905 0.646152651097 0.000000000000 C 0.024122437507 -0.646196524670 0.000000000000 C 0.073645869396 -1.954725246727 0.000000000000 Removing binary optimization data file. Cleaning optimization helper files. Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node20 *** at Tue May 2 13:28:41 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 0.000000000000 12.000000000000 C 0.024122437507 -0.646196524670 0.000000000000 12.000000000000 C 0.073645869396 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 25646821.60338 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 768872368836.59253 B = 4961.02412 C = 4961.02409 [MHz] Nuclear repulsion = 63.334122725078203 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109710691E-05. Reciprocal condition number of the overlap matrix is 2.6448988502E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71858475587143 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79460359021402 -1.07602e+00 4.25814e-03 DIIS @RHF iter 2: -150.78795390672221 6.64968e-03 4.80421e-03 DIIS @RHF iter 3: -150.88774140976224 -9.97875e-02 4.01541e-04 DIIS @RHF iter 4: -150.88906440010484 -1.32299e-03 1.53363e-04 DIIS @RHF iter 5: -150.88919384920982 -1.29449e-04 3.00621e-04 DIIS @RHF iter 6: -150.88985762407268 -6.63775e-04 1.21797e-04 DIIS @RHF iter 7: -150.88986819176748 -1.05677e-05 1.22618e-04 DIIS @RHF iter 8: -150.88921009303198 6.58099e-04 1.16416e-05 DIIS @RHF iter 9: -150.88921096563166 -8.72600e-07 2.72749e-06 DIIS @RHF iter 10: -150.88921109641694 -1.30785e-07 9.68520e-07 DIIS @RHF iter 11: -150.88921111543451 -1.90176e-08 3.04473e-07 DIIS @RHF iter 12: -150.88921111691727 -1.48276e-09 1.63957e-07 DIIS @RHF iter 13: -150.88921111718298 -2.65715e-10 1.85674e-07 DIIS @RHF iter 14: -150.88921111741968 -2.36696e-10 2.15066e-07 DIIS @RHF iter 15: -150.88921111700861 4.11063e-10 9.34829e-08 DIIS @RHF iter 16: -150.88921111689177 1.16842e-10 1.20232e-07 DIIS @RHF iter 17: -150.88921111675762 1.34150e-10 2.69499e-08 DIIS @RHF iter 18: -150.88921111676220 -4.57590e-12 4.82689e-09 DIIS @RHF iter 19: -150.88921111676257 -3.69482e-13 2.99845e-09 DIIS @RHF iter 20: -150.88921111676297 -3.97904e-13 3.12019e-09 DIIS @RHF iter 21: -150.88921111676268 2.84217e-13 2.32063e-09 DIIS @RHF iter 22: -150.88921111676314 -4.54747e-13 2.19001e-09 DIIS @RHF iter 23: -150.88921111676444 -1.30740e-12 1.23090e-09 DIIS @RHF iter 24: -150.88921111676535 -9.09495e-13 3.97791e-10 DIIS @RHF iter 25: -150.88921111676544 -8.52651e-14 2.00179e-10 DIIS @RHF iter 26: -150.88921111676558 -1.42109e-13 1.45183e-10 DIIS @RHF iter 27: -150.88921111676547 1.13687e-13 1.18811e-10 DIIS @RHF iter 28: -150.88921111676535 1.13687e-13 4.35918e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385190 2Ap -11.385154 3Ap -11.337337 4Ap -11.335614 5Ap -1.130683 6Ap -1.012214 7Ap -0.869080 8Ap -0.527131 1App -0.527131 9Ap -0.401091 2App -0.379552 10Ap -0.379552 Virtual: 11Ap -0.254928 12Ap 0.043210 3App 0.043210 13Ap 0.198265 14Ap 0.200761 4App 0.250414 15Ap 0.250414 16Ap 0.276912 17Ap 0.279583 18Ap 0.306687 5App 0.306687 19Ap 0.383110 6App 0.392909 20Ap 0.392909 21Ap 0.438400 7App 0.438695 22Ap 0.438697 23Ap 0.559426 8App 0.559426 24Ap 0.626762 25Ap 0.673758 9App 0.673758 26Ap 0.681767 27Ap 0.692108 10App 0.782419 28Ap 0.782419 29Ap 0.875184 30Ap 0.940899 11App 0.940899 31Ap 0.968339 12App 0.968339 32Ap 1.022438 33Ap 1.061856 13App 1.188249 34Ap 1.188249 35Ap 1.253732 14App 1.253732 36Ap 1.348382 37Ap 1.430426 15App 1.486775 38Ap 1.486776 39Ap 1.615948 40Ap 1.654146 16App 1.654146 41Ap 1.678782 42Ap 1.694020 17App 1.694020 43Ap 1.832941 44Ap 1.882845 18App 1.882845 45Ap 1.883655 19App 1.883658 46Ap 1.892257 47Ap 2.109988 20App 2.168970 48Ap 2.168971 49Ap 2.432538 21App 2.614024 50Ap 2.614024 22App 2.698911 51Ap 2.698911 52Ap 2.724519 23App 2.848495 53Ap 2.848495 54Ap 2.934974 24App 2.934974 55Ap 2.938858 56Ap 3.015124 25App 3.015124 57Ap 3.051851 26App 3.051851 27App 3.079298 58Ap 3.079298 28App 3.185454 59Ap 3.185454 29App 3.254249 60Ap 3.254249 30App 3.267282 61Ap 3.267282 62Ap 3.274753 31App 3.274753 63Ap 3.275619 32App 3.282734 64Ap 3.282734 65Ap 3.462327 33App 3.462327 66Ap 3.489113 67Ap 3.606288 34App 3.675782 68Ap 3.675782 35App 3.699937 69Ap 3.699938 70Ap 3.798770 36App 3.798770 71Ap 3.808086 72Ap 4.235105 73Ap 4.368868 37App 4.368868 74Ap 4.380053 38App 4.380053 75Ap 4.749265 76Ap 5.070300 39App 5.115084 77Ap 5.115084 40App 5.363943 78Ap 5.363944 79Ap 5.725878 80Ap 5.761808 81Ap 22.871329 82Ap 23.222962 83Ap 24.453769 84Ap 24.620405 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88921111676535 => Energetics <= Nuclear Repulsion Energy = 63.3341227250782026 One-Electron Energy = -327.1072075103230645 Two-Electron Energy = 112.8838736684794952 Total Energy = -150.8892111167653525 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0000 Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0000 Total: 0.0001 Dipole Moment: [D] X: 0.0001 Y: 0.0003 Z: 0.0000 Total: 0.0003 *** tstop() called on node20 at Tue May 2 13:28:49 2023 Module time: user time = 124.48 seconds = 2.07 minutes system time = 3.54 seconds = 0.06 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 26102.86 seconds = 435.05 minutes system time = 1360.55 seconds = 22.68 minutes total time = 1657 seconds = 27.62 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267151 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:28:52 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.33412272507820 SCF energy = -150.88921111676535 One-electron energy = -327.10720750383882 Two-electron energy = 112.88387366199518 Reference energy = -150.88921111676544 *** tstop() called on node20 at Tue May 2 13:29:03 2023 Module time: user time = 119.11 seconds = 1.99 minutes system time = 6.60 seconds = 0.11 minutes total time = 11 seconds = 0.18 minutes Total time: user time = 26224.92 seconds = 437.08 minutes system time = 1367.69 seconds = 22.79 minutes total time = 1671 seconds = 27.85 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334122725078203 SCF energy (wfn) = -150.889211116765352 Reference energy (file100) = -150.889211116765438 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189799199454184 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018979919945418 0.000e+00 0.000000 0.000000 0.000000 0.808594 1 -0.376682806057241 1.257e+00 0.045523 0.136903 0.136903 0.391036 2 -0.762411236314553 1.655e+00 0.023520 0.076004 0.076004 0.345301 3 -0.757498695340532 3.875e-01 0.027258 0.078720 0.078720 0.402551 4 -0.779065225527032 3.389e-01 0.027968 0.082999 0.082999 0.520758 5 -0.813495991074220 2.155e-01 0.030891 0.090127 0.090127 0.665011 6 -0.817537638153382 6.355e-02 0.032276 0.095916 0.095916 0.673577 7 -0.825725511253483 6.120e-02 0.033617 0.101927 0.101927 0.705422 8 -0.832704127674574 4.093e-02 0.034640 0.104966 0.104966 0.733289 9 -0.834755740214693 8.527e-03 0.034861 0.105650 0.105650 0.739279 10 -0.833850989228252 5.225e-03 0.034614 0.104168 0.104168 0.732379 11 -0.834145316751745 2.420e-03 0.034729 0.104699 0.104699 0.733844 12 -0.834572447537716 2.417e-03 0.034788 0.104822 0.104822 0.735534 13 -0.834876688991377 1.079e-03 0.034791 0.104827 0.104827 0.735937 14 -0.834809314335094 7.310e-04 0.034800 0.104771 0.104771 0.735682 15 -0.834738107028738 2.718e-04 0.034800 0.104749 0.104749 0.735474 16 -0.834759324636679 1.514e-04 0.034805 0.104775 0.104775 0.735538 17 -0.834766471090561 6.882e-05 0.034809 0.104789 0.104789 0.735564 18 -0.834770333823258 4.698e-05 0.034812 0.104804 0.104804 0.735580 19 -0.834774588225370 2.683e-05 0.034814 0.104816 0.104816 0.735601 20 -0.834774367574854 1.464e-05 0.034815 0.104818 0.104818 0.735601 21 -0.834775555031386 1.000e-05 0.034814 0.104819 0.104819 0.735606 22 -0.834773847400254 1.370e-05 0.034814 0.104818 0.104818 0.735601 23 -0.834773737334766 9.740e-06 0.034814 0.104819 0.104819 0.735601 24 -0.834773153052587 7.682e-06 0.034814 0.104819 0.104819 0.735599 25 -0.834773057910085 3.765e-06 0.034814 0.104819 0.104819 0.735598 26 -0.834773484630783 3.102e-06 0.034814 0.104819 0.104819 0.735599 27 -0.834773570562300 1.226e-06 0.034814 0.104819 0.104819 0.735599 28 -0.834773609795699 7.189e-07 0.034814 0.104819 0.104819 0.735599 29 -0.834773597234616 3.215e-07 0.034814 0.104819 0.104819 0.735599 30 -0.834773573014386 2.016e-07 0.034814 0.104819 0.104819 0.735599 31 -0.834773553317143 1.211e-07 0.034814 0.104819 0.104819 0.735599 32 -0.834773557009969 6.997e-08 0.034814 0.104819 0.104819 0.735599 33 -0.834773552727251 5.387e-08 0.034814 0.104819 0.104819 0.735599 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986360869 8 10 -0.0704319275 8 2 0.0441059326 11 77 0.0434286530 9 9 0.0434285849 8 13 0.0412846069 4 0 -0.0343702508 10 74 -0.0299744471 7 1 -0.0299744303 8 5 0.0234537130 Largest TIjAb Amplitudes: 8 8 0 0 -0.6635138413 9 9 1 1 -0.1295378950 11 11 74 74 -0.1295378072 8 11 74 0 -0.1221187302 11 8 0 74 -0.1221187302 8 9 1 0 -0.1221187266 9 8 0 1 -0.1221187266 8 11 0 74 -0.0917995372 11 8 74 0 -0.0917995372 8 9 0 1 -0.0917995150 SCF energy (wfn) = -150.889211116765352 Reference energy (file100) = -150.889211116765438 Opposite-spin MP2 correlation energy = -0.776922053439539 Same-spin MP2 correlation energy = -0.242057866505880 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018979919945418 * MP2 total energy = -151.908191036710861 Opposite-spin CCSD correlation energy = -0.720783885872833 Same-spin CCSD correlation energy = -0.113989666854400 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834773552727251 * CCSD total energy = -151.723984669492694 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334122725078203 Reference (wfn) = 0 SCF energy (wfn) = -150.889211116765352 Reference energy (CC_INFO) = -150.889211116765438 CCSD energy (CC_INFO) = -0.834773552727251 Total CCSD energy (CC_INFO) = -151.723984669492694 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835998239175458 5.007e-08 1 -0.619829989619462 2.387e-01 2 -0.655810199489913 7.670e-02 3 -0.647120760254495 3.096e-02 4 -0.648611512719967 1.958e-02 5 -0.650707590074642 1.109e-02 6 -0.651554115637173 5.591e-03 7 -0.651624215783982 2.613e-03 8 -0.651511778273467 1.714e-03 9 -0.651366621542468 1.169e-03 10 -0.651305989685412 6.136e-04 11 -0.651225202872042 3.271e-04 12 -0.651229502805769 1.600e-04 13 -0.651202180619006 7.819e-05 14 -0.651200732519582 4.612e-05 15 -0.651195873219806 3.029e-05 16 -0.651192072058299 2.236e-05 17 -0.651191062669219 1.549e-05 18 -0.651190472842541 1.170e-05 19 -0.651190319315604 1.026e-05 20 -0.651190319729445 9.416e-06 21 -0.651189957678316 8.472e-06 22 -0.651190164950855 6.829e-06 23 -0.651189857249945 4.766e-06 24 -0.651189952461879 3.202e-06 25 -0.651189993333590 2.243e-06 26 -0.651190027405786 1.645e-06 27 -0.651190115914459 1.011e-06 28 -0.651190127990018 4.476e-07 29 -0.651190125074790 2.130e-07 30 -0.651190133626731 1.009e-07 31 -0.651190128811475 6.512e-08 Largest LIA Amplitudes: 6 0 -0.1019373487 8 10 -0.0507069528 4 0 -0.0383016652 8 13 0.0306625020 8 2 0.0250114788 11 77 0.0227243224 9 9 0.0227242664 11 75 0.0199805088 9 4 -0.0199804295 10 74 -0.0145583832 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748624516 11 11 74 74 -0.1421198350 9 9 1 1 -0.1421193964 8 11 74 0 -0.1334023936 11 8 0 74 -0.1334023936 8 9 1 0 -0.1334019904 9 8 0 1 -0.1334019904 9 11 1 74 -0.0697401775 11 9 74 1 -0.0697401775 9 11 74 1 -0.0602756729 Iterations converged. Overlap = 0.26699428959 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334122725078203 SCF energy (wfn) = -150.889211116765352 Reference energy (file100) = -150.889211116765438 CCSD energy (CC_INFO) = -0.834773552727251 Total CCSD energy (CC_INFO) = -151.723984669492694 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306340713911425 Kinetic energy (corr) = 0.963394525602024 Kinetic energy (total) = 151.269735239513437 -V/T (ref) = 2.003877882996057 -V/T (corr) = 1.866491899780727 -V/T (total) = 2.003002910193900 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.221051545811 0.000000000000 C 0.045584800367 -1.221134454848 0.000000000000 C 0.139170523430 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005138049958 0.137251107388 0.000000000000 2 0.007552800852 -0.203645490970 0.000000000000 3 -0.007573833376 0.203554799501 0.000000000000 4 0.005159082481 -0.137160415918 0.000000000000 Based on options and gradient (rms=1.00E-01), recommend projecting translations and not projecting rotations. hessian() will perform frequency computation by finite difference of analytic gradients. ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Using finite-differences of gradients to determine vibrational frequencies and normal modes. Resulting frequencies are only valid at stationary points. Generating geometries for use with 3-point formula. Displacement size will be 5.00e-03. Number of atoms is 4. Number of irreps is 2. Number of SALCs is 9. Translations projected? 1. Rotations projected? 0. Index of SALCs per irrep: 1 : 0 1 2 3 4 5 2 : 6 7 8 Number of SALCs per irrep: Irrep 1: 6 Irrep 2: 3 Number of geometries (including reference) is 16. Number of displacements per irrep: Irrep 1: 12 Irrep 2: 3 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 1 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 0.000000000000 12.000000000000 C 0.024122437507 -0.646196524670 0.000000000000 12.000000000000 C 0.073645869396 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 25646821.60338 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 768872368836.59253 B = 4961.02412 C = 4961.02409 [MHz] Nuclear repulsion = 63.334122725078203 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109710691E-05. Reciprocal condition number of the overlap matrix is 2.6448988502E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71858475587135 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79460359021408 -1.07602e+00 4.25814e-03 DIIS @RHF iter 2: -150.78795390672218 6.64968e-03 4.80421e-03 DIIS @RHF iter 3: -150.88774140976221 -9.97875e-02 4.01541e-04 DIIS @RHF iter 4: -150.88906440010533 -1.32299e-03 1.53363e-04 DIIS @RHF iter 5: -150.88919384921991 -1.29449e-04 3.00621e-04 DIIS @RHF iter 6: -150.88985762407330 -6.63775e-04 1.21797e-04 DIIS @RHF iter 7: -150.88986819176708 -1.05677e-05 1.22618e-04 DIIS @RHF iter 8: -150.88921009303175 6.58099e-04 1.16416e-05 DIIS @RHF iter 9: -150.88921096563172 -8.72600e-07 2.72749e-06 DIIS @RHF iter 10: -150.88921109641669 -1.30785e-07 9.68520e-07 DIIS @RHF iter 11: -150.88921111543442 -1.90177e-08 3.04474e-07 DIIS @RHF iter 12: -150.88921111691718 -1.48276e-09 1.63958e-07 DIIS @RHF iter 13: -150.88921111718281 -2.65629e-10 1.85674e-07 DIIS @RHF iter 14: -150.88921111741965 -2.36838e-10 2.15067e-07 DIIS @RHF iter 15: -150.88921111700876 4.10893e-10 9.34829e-08 DIIS @RHF iter 16: -150.88921111689154 1.17211e-10 1.20232e-07 DIIS @RHF iter 17: -150.88921111675791 1.33639e-10 2.69502e-08 DIIS @RHF iter 18: -150.88921111676203 -4.12115e-12 4.82703e-09 DIIS @RHF iter 19: -150.88921111676248 -4.54747e-13 2.99836e-09 DIIS @RHF iter 20: -150.88921111676285 -3.69482e-13 3.12001e-09 DIIS @RHF iter 21: -150.88921111676274 1.13687e-13 2.32065e-09 DIIS @RHF iter 22: -150.88921111676305 -3.12639e-13 2.19001e-09 DIIS @RHF iter 23: -150.88921111676487 -1.81899e-12 1.23088e-09 DIIS @RHF iter 24: -150.88921111676544 -5.68434e-13 3.97808e-10 DIIS @RHF iter 25: -150.88921111676532 1.13687e-13 2.00190e-10 DIIS @RHF iter 26: -150.88921111676555 -2.27374e-13 1.45181e-10 DIIS @RHF iter 27: -150.88921111676547 8.52651e-14 1.18780e-10 DIIS @RHF iter 28: -150.88921111676530 1.70530e-13 4.35854e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385190 2Ap -11.385154 3Ap -11.337337 4Ap -11.335614 5Ap -1.130683 6Ap -1.012214 7Ap -0.869080 8Ap -0.527131 1App -0.527131 9Ap -0.401091 2App -0.379552 10Ap -0.379552 Virtual: 11Ap -0.254928 12Ap 0.043210 3App 0.043210 13Ap 0.198265 14Ap 0.200761 4App 0.250414 15Ap 0.250414 16Ap 0.276912 17Ap 0.279583 18Ap 0.306687 5App 0.306687 19Ap 0.383110 6App 0.392909 20Ap 0.392909 21Ap 0.438400 7App 0.438695 22Ap 0.438697 23Ap 0.559426 8App 0.559426 24Ap 0.626762 25Ap 0.673758 9App 0.673758 26Ap 0.681767 27Ap 0.692108 10App 0.782419 28Ap 0.782419 29Ap 0.875184 30Ap 0.940899 11App 0.940899 31Ap 0.968339 12App 0.968339 32Ap 1.022438 33Ap 1.061856 13App 1.188249 34Ap 1.188249 35Ap 1.253732 14App 1.253732 36Ap 1.348382 37Ap 1.430426 15App 1.486775 38Ap 1.486776 39Ap 1.615948 40Ap 1.654146 16App 1.654146 41Ap 1.678782 42Ap 1.694020 17App 1.694020 43Ap 1.832941 44Ap 1.882845 18App 1.882845 45Ap 1.883655 19App 1.883658 46Ap 1.892257 47Ap 2.109988 20App 2.168970 48Ap 2.168971 49Ap 2.432538 21App 2.614024 50Ap 2.614024 22App 2.698911 51Ap 2.698911 52Ap 2.724519 23App 2.848495 53Ap 2.848495 54Ap 2.934974 24App 2.934974 55Ap 2.938858 56Ap 3.015124 25App 3.015124 57Ap 3.051851 26App 3.051851 27App 3.079298 58Ap 3.079298 28App 3.185454 59Ap 3.185454 29App 3.254249 60Ap 3.254249 30App 3.267282 61Ap 3.267282 62Ap 3.274753 31App 3.274753 63Ap 3.275619 32App 3.282734 64Ap 3.282734 65Ap 3.462327 33App 3.462327 66Ap 3.489113 67Ap 3.606288 34App 3.675782 68Ap 3.675782 35App 3.699937 69Ap 3.699938 70Ap 3.798770 36App 3.798770 71Ap 3.808086 72Ap 4.235105 73Ap 4.368868 37App 4.368868 74Ap 4.380053 38App 4.380053 75Ap 4.749265 76Ap 5.070300 39App 5.115084 77Ap 5.115084 40App 5.363943 78Ap 5.363944 79Ap 5.725878 80Ap 5.761808 81Ap 22.871329 82Ap 23.222962 83Ap 24.453769 84Ap 24.620405 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88921111676530 => Energetics <= Nuclear Repulsion Energy = 63.3341227250782026 One-Electron Energy = -327.1072075103218140 Two-Electron Energy = 112.8838736684783299 Total Energy = -150.8892111167652956 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0000 Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0000 Total: 0.0001 Dipole Moment: [D] X: 0.0001 Y: 0.0003 Z: 0.0000 Total: 0.0003 *** tstop() called on node20 at Tue May 2 13:31:32 2023 Module time: user time = 110.55 seconds = 1.84 minutes system time = 2.86 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 29055.42 seconds = 484.26 minutes system time = 1510.80 seconds = 25.18 minutes total time = 1820 seconds = 30.33 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267151 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:31:35 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.33412272507820 SCF energy = -150.88921111676530 One-electron energy = -327.10720750383734 Two-electron energy = 112.88387366199387 Reference energy = -150.88921111676527 *** tstop() called on node20 at Tue May 2 13:31:47 2023 Module time: user time = 118.04 seconds = 1.97 minutes system time = 6.48 seconds = 0.11 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 29180.23 seconds = 486.34 minutes system time = 1517.94 seconds = 25.30 minutes total time = 1835 seconds = 30.58 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334122725078203 SCF energy (wfn) = -150.889211116765296 Reference energy (file100) = -150.889211116765267 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189799199452494 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018979919945249 0.000e+00 0.000000 0.000000 0.000000 0.808594 1 -0.376682806057688 1.257e+00 0.045523 0.136903 0.136903 0.391036 2 -0.762411236314636 1.655e+00 0.023520 0.076004 0.076004 0.345301 3 -0.757498695340657 3.875e-01 0.027258 0.078720 0.078720 0.402551 4 -0.779065225526573 3.389e-01 0.027968 0.082999 0.082999 0.520758 5 -0.813495991065891 2.155e-01 0.030891 0.090127 0.090127 0.665011 6 -0.817537638137718 6.355e-02 0.032276 0.095916 0.095916 0.673577 7 -0.825725508098459 6.120e-02 0.033617 0.101927 0.101927 0.705422 8 -0.832704127499111 4.093e-02 0.034640 0.104966 0.104966 0.733289 9 -0.834755740219622 8.527e-03 0.034861 0.105650 0.105650 0.739279 10 -0.833850989225288 5.225e-03 0.034614 0.104168 0.104168 0.732379 11 -0.834145316739103 2.420e-03 0.034729 0.104699 0.104699 0.733844 12 -0.834572447535749 2.417e-03 0.034788 0.104822 0.104822 0.735534 13 -0.834876688984985 1.079e-03 0.034791 0.104827 0.104827 0.735937 14 -0.834809314334031 7.310e-04 0.034800 0.104771 0.104771 0.735682 15 -0.834738107028444 2.718e-04 0.034800 0.104749 0.104749 0.735474 16 -0.834759324635005 1.514e-04 0.034805 0.104775 0.104775 0.735538 17 -0.834766471089003 6.882e-05 0.034809 0.104789 0.104789 0.735564 18 -0.834770333823278 4.698e-05 0.034812 0.104804 0.104804 0.735580 19 -0.834774588225802 2.683e-05 0.034814 0.104816 0.104816 0.735601 20 -0.834774367575859 1.464e-05 0.034815 0.104818 0.104818 0.735601 21 -0.834775555031725 1.000e-05 0.034814 0.104819 0.104819 0.735606 22 -0.834773847400449 1.370e-05 0.034814 0.104818 0.104818 0.735601 23 -0.834773737335046 9.740e-06 0.034814 0.104819 0.104819 0.735601 24 -0.834773153053052 7.682e-06 0.034814 0.104819 0.104819 0.735599 25 -0.834773057910309 3.765e-06 0.034814 0.104819 0.104819 0.735598 26 -0.834773484630999 3.102e-06 0.034814 0.104819 0.104819 0.735599 27 -0.834773570562497 1.226e-06 0.034814 0.104819 0.104819 0.735599 28 -0.834773609795856 7.189e-07 0.034814 0.104819 0.104819 0.735599 29 -0.834773597234801 3.215e-07 0.034814 0.104819 0.104819 0.735599 30 -0.834773573014584 2.016e-07 0.034814 0.104819 0.104819 0.735599 31 -0.834773553317353 1.211e-07 0.034814 0.104819 0.104819 0.735599 32 -0.834773557010181 6.997e-08 0.034814 0.104819 0.104819 0.735599 33 -0.834773552727463 5.387e-08 0.034814 0.104819 0.104819 0.735599 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986360869 8 10 -0.0704319275 8 2 0.0441059326 11 77 0.0434286530 9 9 0.0434285849 8 13 0.0412846069 4 0 -0.0343702508 10 74 -0.0299744471 7 1 -0.0299744303 8 5 0.0234537130 Largest TIjAb Amplitudes: 8 8 0 0 -0.6635138413 9 9 1 1 -0.1295378950 11 11 74 74 -0.1295378072 8 11 74 0 -0.1221187302 11 8 0 74 -0.1221187302 8 9 1 0 -0.1221187266 9 8 0 1 -0.1221187266 8 11 0 74 -0.0917995372 11 8 74 0 -0.0917995372 8 9 0 1 -0.0917995150 SCF energy (wfn) = -150.889211116765296 Reference energy (file100) = -150.889211116765267 Opposite-spin MP2 correlation energy = -0.776922053439347 Same-spin MP2 correlation energy = -0.242057866505902 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018979919945249 * MP2 total energy = -151.908191036710519 Opposite-spin CCSD correlation energy = -0.720783885873138 Same-spin CCSD correlation energy = -0.113989666854335 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834773552727463 * CCSD total energy = -151.723984669492722 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334122725078203 Reference (wfn) = 0 SCF energy (wfn) = -150.889211116765296 Reference energy (CC_INFO) = -150.889211116765267 CCSD energy (CC_INFO) = -0.834773552727463 Total CCSD energy (CC_INFO) = -151.723984669492722 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835998239175688 6.512e-08 1 -0.619829989619205 2.387e-01 2 -0.655810199489717 7.670e-02 3 -0.647120760254310 3.096e-02 4 -0.648611512719807 1.958e-02 5 -0.650707590074501 1.109e-02 6 -0.651554115637051 5.591e-03 7 -0.651624215783866 2.613e-03 8 -0.651511778273355 1.714e-03 9 -0.651366621542360 1.169e-03 10 -0.651305989685306 6.136e-04 11 -0.651225202871936 3.271e-04 12 -0.651229502805660 1.600e-04 13 -0.651202180618898 7.819e-05 14 -0.651200732519473 4.612e-05 15 -0.651195873219696 3.029e-05 16 -0.651192072058188 2.236e-05 17 -0.651191062669107 1.549e-05 18 -0.651190472842430 1.170e-05 19 -0.651190319315493 1.026e-05 20 -0.651190319729333 9.416e-06 21 -0.651189957678203 8.472e-06 22 -0.651190164950743 6.829e-06 23 -0.651189857249832 4.766e-06 24 -0.651189952461765 3.202e-06 25 -0.651189993333476 2.243e-06 26 -0.651190027405671 1.645e-06 27 -0.651190115914345 1.011e-06 28 -0.651190127989903 4.476e-07 29 -0.651190125074676 2.130e-07 30 -0.651190133626617 1.009e-07 31 -0.651190128811360 6.512e-08 Largest LIA Amplitudes: 6 0 -0.1019373487 8 10 -0.0507069528 4 0 -0.0383016652 8 13 0.0306625020 8 2 0.0250114788 11 77 0.0227243224 9 9 0.0227242664 11 75 0.0199805088 9 4 -0.0199804295 10 74 -0.0145583832 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748624516 11 11 74 74 -0.1421198350 9 9 1 1 -0.1421193964 8 11 74 0 -0.1334023936 11 8 0 74 -0.1334023936 8 9 1 0 -0.1334019904 9 8 0 1 -0.1334019904 9 11 1 74 -0.0697401775 11 9 74 1 -0.0697401775 9 11 74 1 -0.0602756729 Iterations converged. Overlap = 0.26699428959 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334122725078203 SCF energy (wfn) = -150.889211116765296 Reference energy (file100) = -150.889211116765267 CCSD energy (CC_INFO) = -0.834773552727463 Total CCSD energy (CC_INFO) = -151.723984669492722 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306340713915091 Kinetic energy (corr) = 0.963394525599276 Kinetic energy (total) = 151.269735239514375 -V/T (ref) = 2.003877882996031 -V/T (corr) = 1.866491899783420 -V/T (total) = 2.003002910193894 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.221051545811 0.000000000000 C 0.045584800367 -1.221134454848 0.000000000000 C 0.139170523430 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005138049957 0.137251107380 0.000000000000 2 0.007552800852 -0.203645490987 0.000000000000 3 -0.007573833376 0.203554799521 0.000000000000 4 0.005159082481 -0.137160415916 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.074211220512 1.954769120300 0.000000000000 12.000000000000 C -0.023998067400 0.646152651097 0.000000000000 12.000000000000 C 0.024342928012 -0.646196524670 0.000000000000 12.000000000000 C 0.073866359901 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 4941247.62270 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 148134877039.60117 B = 4960.94810 C = 4960.94793 [MHz] Nuclear repulsion = 63.333615455254019 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7110031467E-05. Reciprocal condition number of the overlap matrix is 2.6449626027E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71854352660452 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79459448136566 -1.07605e+00 4.25812e-03 DIIS @RHF iter 2: -150.78795681797803 6.63766e-03 4.80449e-03 DIIS @RHF iter 3: -150.88777881622087 -9.98220e-02 4.03091e-04 DIIS @RHF iter 4: -150.88924890342716 -1.47009e-03 1.80326e-04 DIIS @RHF iter 5: -150.88987127738389 -6.22374e-04 4.03406e-04 DIIS @RHF iter 6: -150.89131614060713 -1.44486e-03 2.18599e-04 DIIS @RHF iter 7: -150.88957246752381 1.74367e-03 1.00395e-04 DIIS @RHF iter 8: -150.88919909054411 3.73377e-04 1.29086e-05 DIIS @RHF iter 9: -150.88920032338712 -1.23284e-06 3.28122e-06 DIIS @RHF iter 10: -150.88920045348158 -1.30094e-07 1.12984e-06 DIIS @RHF iter 11: -150.88920047999278 -2.65112e-08 4.41603e-07 DIIS @RHF iter 12: -150.88920048316285 -3.17007e-09 2.80140e-07 DIIS @RHF iter 13: -150.88920048413999 -9.77138e-10 3.29907e-07 DIIS @RHF iter 14: -150.88920048485173 -7.11736e-10 1.98819e-07 DIIS @RHF iter 15: -150.88920048546629 -6.14563e-10 4.00363e-07 DIIS @RHF iter 16: -150.88920048314063 2.32566e-09 2.02230e-07 DIIS @RHF iter 17: -150.88920048272041 4.20215e-10 4.78964e-08 DIIS @RHF iter 18: -150.88920048278607 -6.56541e-11 3.05449e-08 DIIS @RHF iter 19: -150.88920048286985 -8.37872e-11 2.71574e-08 DIIS @RHF iter 20: -150.88920048300577 -1.35913e-10 2.39643e-08 DIIS @RHF iter 21: -150.88920048317115 -1.65386e-10 2.89045e-08 DIIS @RHF iter 22: -150.88920048317055 5.96856e-13 2.83253e-08 DIIS @RHF iter 23: -150.88920048328688 -1.16330e-10 6.94271e-09 DIIS @RHF iter 24: -150.88920048329376 -6.87805e-12 1.77647e-09 DIIS @RHF iter 25: -150.88920048329416 -3.97904e-13 8.32744e-10 DIIS @RHF iter 26: -150.88920048329405 1.13687e-13 6.90444e-10 DIIS @RHF iter 27: -150.88920048329419 -1.42109e-13 4.86693e-10 DIIS @RHF iter 28: -150.88920048329391 2.84217e-13 1.30626e-10 DIIS @RHF iter 29: -150.88920048329416 -2.55795e-13 1.26850e-10 DIIS @RHF iter 30: -150.88920048329416 0.00000e+00 5.22774e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385199 2Ap -11.385155 3Ap -11.337342 4Ap -11.335619 5Ap -1.130682 6Ap -1.012208 7Ap -0.869078 8Ap -0.527129 1App -0.527129 9Ap -0.401094 2App -0.379549 10Ap -0.379549 Virtual: 11Ap -0.254929 12Ap 0.043204 3App 0.043204 13Ap 0.198266 14Ap 0.200761 4App 0.250411 15Ap 0.250411 16Ap 0.276909 17Ap 0.279582 18Ap 0.306688 5App 0.306688 19Ap 0.383110 20Ap 0.392905 6App 0.392905 21Ap 0.438390 7App 0.438693 22Ap 0.438700 23Ap 0.559424 8App 0.559424 24Ap 0.626757 25Ap 0.673758 9App 0.673758 26Ap 0.681768 27Ap 0.692100 10App 0.782418 28Ap 0.782418 29Ap 0.875171 11App 0.940893 30Ap 0.940893 31Ap 0.968336 12App 0.968336 32Ap 1.022439 33Ap 1.061857 13App 1.188244 34Ap 1.188244 35Ap 1.253726 14App 1.253726 36Ap 1.348379 37Ap 1.430414 15App 1.486766 38Ap 1.486767 39Ap 1.615931 40Ap 1.654144 16App 1.654145 41Ap 1.678779 42Ap 1.694012 17App 1.694012 43Ap 1.832922 44Ap 1.882846 18App 1.882848 45Ap 1.883646 19App 1.883657 46Ap 1.892267 47Ap 2.109984 20App 2.168963 48Ap 2.168967 49Ap 2.432548 50Ap 2.614018 21App 2.614018 22App 2.698913 51Ap 2.698913 52Ap 2.724511 23App 2.848499 53Ap 2.848499 54Ap 2.934971 24App 2.934971 55Ap 2.938839 56Ap 3.015119 25App 3.015119 57Ap 3.051845 26App 3.051845 27App 3.079302 58Ap 3.079302 28App 3.185447 59Ap 3.185447 29App 3.254241 60Ap 3.254241 30App 3.267272 61Ap 3.267272 62Ap 3.274747 31App 3.274747 63Ap 3.275607 32App 3.282734 64Ap 3.282734 65Ap 3.462320 33App 3.462320 66Ap 3.489100 67Ap 3.606284 34App 3.675757 68Ap 3.675757 35App 3.699919 69Ap 3.699923 70Ap 3.798765 36App 3.798767 71Ap 3.808069 72Ap 4.235054 73Ap 4.368826 37App 4.368826 74Ap 4.380029 38App 4.380029 75Ap 4.749234 76Ap 5.070297 39App 5.115045 77Ap 5.115046 40App 5.363943 78Ap 5.363943 79Ap 5.725833 80Ap 5.761786 81Ap 22.871292 82Ap 23.222911 83Ap 24.453716 84Ap 24.620353 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88920048329416 => Energetics <= Nuclear Repulsion Energy = 63.3336154552540194 One-Electron Energy = -327.1061666696535326 Two-Electron Energy = 112.8833507311053665 Total Energy = -150.8892004832941609 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0002 Y: 0.0002 Z: 0.0000 Dipole Moment: [e a0] X: -0.0002 Y: 0.0002 Z: 0.0000 Total: 0.0003 Dipole Moment: [D] X: -0.0006 Y: 0.0004 Z: 0.0000 Total: 0.0007 *** tstop() called on node20 at Tue May 2 13:34:10 2023 Module time: user time = 119.79 seconds = 2.00 minutes system time = 3.00 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 31908.36 seconds = 531.81 minutes system time = 1655.67 seconds = 27.59 minutes total time = 1978 seconds = 32.97 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267396 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:34:13 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.33361545525402 SCF energy = -150.88920048329416 One-electron energy = -327.10616668150720 Two-electron energy = 112.88335074295911 Reference energy = -150.88920048329408 *** tstop() called on node20 at Tue May 2 13:34:27 2023 Module time: user time = 118.50 seconds = 1.98 minutes system time = 6.55 seconds = 0.11 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 32034.13 seconds = 533.90 minutes system time = 1662.90 seconds = 27.71 minutes total time = 1995 seconds = 33.25 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.333615455254019 SCF energy (wfn) = -150.889200483294161 Reference energy (file100) = -150.889200483294076 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189849516190796 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018984951619080 0.000e+00 0.000000 0.000000 0.000000 0.808583 1 -0.376681548613495 1.257e+00 0.045524 0.136902 0.136902 0.391034 2 -0.762413786248440 1.655e+00 0.023521 0.076003 0.076003 0.345302 3 -0.757501258503018 3.875e-01 0.027259 0.078720 0.078720 0.402552 4 -0.779068255590498 3.389e-01 0.027969 0.082999 0.082999 0.520763 5 -0.813492273413022 2.155e-01 0.030892 0.090137 0.090137 0.664986 6 -0.817526260976743 6.360e-02 0.032270 0.096111 0.096111 0.673591 7 -0.823945507030697 6.175e-02 0.033345 0.100809 0.100809 0.698288 8 -0.832627760634479 4.594e-02 0.034634 0.104910 0.104910 0.732970 9 -0.834761562911517 8.211e-03 0.034863 0.105669 0.105669 0.739331 10 -0.833870135756695 5.278e-03 0.034618 0.104200 0.104200 0.732453 11 -0.834178521723884 2.437e-03 0.034724 0.104706 0.104706 0.733858 12 -0.834433489726517 2.329e-03 0.034774 0.104779 0.104779 0.735020 13 -0.834865330229008 1.477e-03 0.034791 0.104841 0.104841 0.735904 14 -0.834821100901492 6.860e-04 0.034803 0.104790 0.104790 0.735708 15 -0.834741274498912 3.109e-04 0.034802 0.104766 0.104766 0.735470 16 -0.834758396869224 1.599e-04 0.034807 0.104789 0.104789 0.735523 17 -0.834767113890306 9.774e-05 0.034810 0.104803 0.104803 0.735553 18 -0.834771878363900 5.219e-05 0.034814 0.104820 0.104820 0.735573 19 -0.834774889931434 3.667e-05 0.034816 0.104834 0.104834 0.735591 20 -0.834773573111049 2.740e-05 0.034817 0.104839 0.104839 0.735591 21 -0.834776675527941 1.644e-05 0.034817 0.104838 0.104838 0.735598 22 -0.834774098233192 2.139e-05 0.034817 0.104837 0.104837 0.735591 23 -0.834773940546361 1.198e-05 0.034817 0.104839 0.104839 0.735590 24 -0.834774293705822 7.628e-06 0.034817 0.104839 0.104839 0.735590 25 -0.834774635675426 4.282e-06 0.034817 0.104839 0.104839 0.735591 26 -0.834775475496118 3.774e-06 0.034817 0.104840 0.104840 0.735593 27 -0.834775569357432 9.449e-07 0.034817 0.104840 0.104840 0.735594 28 -0.834775620510042 1.053e-06 0.034817 0.104840 0.104840 0.735594 29 -0.834775615675180 5.329e-07 0.034817 0.104840 0.104840 0.735594 30 -0.834775554045230 3.766e-07 0.034817 0.104840 0.104840 0.735593 31 -0.834775539679734 2.587e-07 0.034817 0.104840 0.104840 0.735593 32 -0.834775559975178 1.732e-07 0.034817 0.104840 0.104840 0.735593 33 -0.834775563020811 1.470e-07 0.034817 0.104840 0.104840 0.735594 34 -0.834775576595321 8.042e-08 0.034817 0.104840 0.104840 0.735594 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986404661 8 10 -0.0698454916 8 2 0.0441027714 11 77 0.0434306044 9 9 0.0434303278 8 13 0.0412815078 4 0 -0.0343704337 10 74 -0.0299756438 7 1 -0.0299755806 8 5 0.0234507519 Largest TIjAb Amplitudes: 8 8 0 0 -0.6635030805 9 9 1 1 -0.1295433192 11 11 74 74 -0.1295429991 8 11 74 0 -0.1221211870 11 8 0 74 -0.1221211870 8 9 1 0 -0.1221211703 9 8 0 1 -0.1221211703 8 11 0 74 -0.0918024527 11 8 74 0 -0.0918024527 8 9 0 1 -0.0918023689 SCF energy (wfn) = -150.889200483294161 Reference energy (file100) = -150.889200483294076 Opposite-spin MP2 correlation energy = -0.776923520598739 Same-spin MP2 correlation energy = -0.242061431020340 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018984951619080 * MP2 total energy = -151.908185434913150 Opposite-spin CCSD correlation energy = -0.720785351656244 Same-spin CCSD correlation energy = -0.113990224938988 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834775576595321 * CCSD total energy = -151.723976059889395 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.333615455254019 Reference (wfn) = 0 SCF energy (wfn) = -150.889200483294161 Reference energy (CC_INFO) = -150.889200483294076 CCSD energy (CC_INFO) = -0.834775576595321 Total CCSD energy (CC_INFO) = -151.723976059889395 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.836000266201514 6.512e-08 1 -0.619827346452835 2.387e-01 2 -0.655809956931572 7.671e-02 3 -0.647120333125376 3.097e-02 4 -0.648610718576498 1.958e-02 5 -0.650706937009469 1.109e-02 6 -0.651553484843491 5.592e-03 7 -0.651623469533297 2.614e-03 8 -0.651510960586566 1.715e-03 9 -0.651365670521502 1.169e-03 10 -0.651304975012292 6.144e-04 11 -0.651224139956781 3.282e-04 12 -0.651228422359284 1.618e-04 13 -0.651201046276524 8.153e-05 14 -0.651199571753437 5.106e-05 15 -0.651194598711222 3.688e-05 16 -0.651190607940888 2.992e-05 17 -0.651189490650185 2.401e-05 18 -0.651188794904319 2.054e-05 19 -0.651188617722290 1.866e-05 20 -0.651188778954423 1.690e-05 21 -0.651188307213683 1.388e-05 22 -0.651188946726950 8.886e-06 23 -0.651188594769209 4.655e-06 24 -0.651188691903129 2.425e-06 25 -0.651188685690142 1.358e-06 26 -0.651188663541940 9.993e-07 27 -0.651188692795437 6.980e-07 28 -0.651188710117300 3.918e-07 29 -0.651188718433806 2.083e-07 30 -0.651188734191835 1.203e-07 31 -0.651188730217887 9.428e-08 Largest LIA Amplitudes: 6 0 -0.1019416320 8 10 -0.0502943265 4 0 -0.0383020205 8 13 0.0306607553 8 2 0.0250092410 11 77 0.0227253326 9 9 0.0227251130 11 75 0.0199821008 9 4 -0.0199818079 10 74 -0.0145593845 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748551462 11 11 74 74 -0.1421263453 9 9 1 1 -0.1421247216 8 11 74 0 -0.1334072762 11 8 0 74 -0.1334072762 8 9 1 0 -0.1334057852 9 8 0 1 -0.1334057852 9 11 1 74 -0.0697419208 11 9 74 1 -0.0697419208 9 11 74 1 -0.0602795497 Iterations converged. Overlap = 0.26697944938 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.333615455254019 SCF energy (wfn) = -150.889200483294161 Reference energy (file100) = -150.889200483294076 CCSD energy (CC_INFO) = -0.834775576595321 Total CCSD energy (CC_INFO) = -151.723976059889395 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306239665231715 Kinetic energy (corr) = 0.963398607493422 Kinetic energy (total) = 151.269638272725132 -V/T (ref) = 2.003878487143054 -V/T (corr) = 1.866490329238950 -V/T (total) = 2.003003496222719 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.140238882203 3.693978275870 0.000000000000 C -0.045349774927 1.221051545811 0.000000000000 C 0.046001467034 -1.221134454848 0.000000000000 C 0.139587190097 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005209365967 0.137282693716 0.000000000000 2 0.007560691419 -0.203675161122 0.000000000000 3 -0.007470183818 0.203551527069 0.000000000000 4 0.005118858366 -0.137159059664 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.072888277485 1.954769120300 0.000000000000 12.000000000000 C -0.024439048409 0.646152651097 0.000000000000 12.000000000000 C 0.023901947003 -0.646196524670 0.000000000000 12.000000000000 C 0.073425378892 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 4841977.61866 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 145158837187.83234 B = 4961.09974 C = 4961.09957 [MHz] Nuclear repulsion = 63.334622341299223 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109426983E-05. Reciprocal condition number of the overlap matrix is 2.6448409851E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71862529788132 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79461402860255 -1.07599e+00 4.25817e-03 DIIS @RHF iter 2: -150.78796368820628 6.65034e-03 4.80400e-03 DIIS @RHF iter 3: -150.88773447841555 -9.97708e-02 4.00878e-04 DIIS @RHF iter 4: -150.88900818580331 -1.27371e-03 1.38073e-04 DIIS @RHF iter 5: -150.88904913775437 -4.09520e-05 1.81578e-04 DIIS @RHF iter 6: -150.88919413417412 -1.44996e-04 7.33494e-05 DIIS @RHF iter 7: -150.88924799812440 -5.38640e-05 2.41988e-05 DIIS @RHF iter 8: -150.88923692872169 1.10694e-05 1.90120e-05 DIIS @RHF iter 9: -150.88922146306462 1.54657e-05 2.00018e-06 DIIS @RHF iter 10: -150.88922152316098 -6.00964e-08 6.75964e-07 DIIS @RHF iter 11: -150.88922153043606 -7.27508e-09 1.70951e-07 DIIS @RHF iter 12: -150.88922153073315 -2.97092e-10 8.43396e-08 DIIS @RHF iter 13: -150.88922153082032 -8.71694e-11 9.61594e-08 DIIS @RHF iter 14: -150.88922153088353 -6.32099e-11 1.08575e-07 DIIS @RHF iter 15: -150.88922153062580 2.57728e-10 3.90790e-08 DIIS @RHF iter 16: -150.88922153062961 -3.80851e-12 2.77888e-08 DIIS @RHF iter 17: -150.88922153073929 -1.09679e-10 2.36078e-08 DIIS @RHF iter 18: -150.88922153100239 -2.63100e-10 1.55613e-08 DIIS @RHF iter 19: -150.88922153105139 -4.89990e-11 1.66468e-08 DIIS @RHF iter 20: -150.88922153105776 -6.36646e-12 1.23675e-08 DIIS @RHF iter 21: -150.88922153105426 3.49587e-12 9.68299e-09 DIIS @RHF iter 22: -150.88922153105605 -1.79057e-12 1.35395e-09 DIIS @RHF iter 23: -150.88922153105591 1.42109e-13 1.03744e-09 DIIS @RHF iter 24: -150.88922153105585 5.68434e-14 1.26253e-10 DIIS @RHF iter 25: -150.88922153105597 -1.13687e-13 3.34036e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385182 2Ap -11.385152 3Ap -11.337332 4Ap -11.335609 5Ap -1.130685 6Ap -1.012219 7Ap -0.869081 1App -0.527133 8Ap -0.527133 9Ap -0.401088 2App -0.379556 10Ap -0.379556 Virtual: 11Ap -0.254927 3App 0.043216 12Ap 0.043216 13Ap 0.198264 14Ap 0.200762 15Ap 0.250416 4App 0.250416 16Ap 0.276914 17Ap 0.279584 18Ap 0.306686 5App 0.306686 19Ap 0.383110 20Ap 0.392913 6App 0.392913 21Ap 0.438408 7App 0.438697 22Ap 0.438697 23Ap 0.559428 8App 0.559428 24Ap 0.626766 25Ap 0.673758 9App 0.673758 26Ap 0.681767 27Ap 0.692116 10App 0.782420 28Ap 0.782420 29Ap 0.875194 11App 0.940906 30Ap 0.940907 12App 0.968343 31Ap 0.968343 32Ap 1.022436 33Ap 1.061855 13App 1.188255 34Ap 1.188255 14App 1.253738 35Ap 1.253738 36Ap 1.348385 37Ap 1.430437 15App 1.486784 38Ap 1.486784 39Ap 1.615965 16App 1.654147 40Ap 1.654147 41Ap 1.678783 17App 1.694027 42Ap 1.694027 43Ap 1.832958 44Ap 1.882841 18App 1.882843 45Ap 1.883659 19App 1.883659 46Ap 1.892257 47Ap 2.109991 20App 2.168975 48Ap 2.168975 49Ap 2.432527 21App 2.614031 50Ap 2.614031 22App 2.698908 51Ap 2.698908 52Ap 2.724526 23App 2.848491 53Ap 2.848491 54Ap 2.934977 24App 2.934977 55Ap 2.938876 25App 3.015129 56Ap 3.015130 57Ap 3.051858 26App 3.051858 58Ap 3.079295 27App 3.079295 59Ap 3.185460 28App 3.185460 60Ap 3.254255 29App 3.254255 30App 3.267290 61Ap 3.267290 62Ap 3.274761 31App 3.274761 63Ap 3.275631 32App 3.282735 64Ap 3.282735 33App 3.462333 65Ap 3.462333 66Ap 3.489127 67Ap 3.606290 68Ap 3.675806 34App 3.675806 69Ap 3.699956 35App 3.699956 36App 3.798773 70Ap 3.798773 71Ap 3.808105 72Ap 4.235154 37App 4.368894 73Ap 4.368895 38App 4.380092 74Ap 4.380092 75Ap 4.749296 76Ap 5.070301 77Ap 5.115122 39App 5.115122 40App 5.363944 78Ap 5.363944 79Ap 5.725921 80Ap 5.761830 81Ap 22.871366 82Ap 23.223011 83Ap 24.453820 84Ap 24.620453 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88922153105597 => Energetics <= Nuclear Repulsion Energy = 63.3346223412992231 One-Electron Energy = -327.1082326013801094 Two-Electron Energy = 112.8843887290249199 Total Energy = -150.8892215310559664 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0003 Y: 0.0001 Z: 0.0000 Dipole Moment: [e a0] X: 0.0003 Y: 0.0001 Z: 0.0000 Total: 0.0003 Dipole Moment: [D] X: 0.0009 Y: 0.0002 Z: 0.0000 Total: 0.0009 *** tstop() called on node20 at Tue May 2 13:37:02 2023 Module time: user time = 99.25 seconds = 1.65 minutes system time = 2.59 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 34880.13 seconds = 581.34 minutes system time = 1802.80 seconds = 30.05 minutes total time = 2150 seconds = 35.83 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14266770 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:37:06 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.33462234129922 SCF energy = -150.88922153105597 One-electron energy = -327.10823260156462 Two-electron energy = 112.88438872920926 Reference energy = -150.88922153105614 *** tstop() called on node20 at Tue May 2 13:37:18 2023 Module time: user time = 118.04 seconds = 1.97 minutes system time = 6.58 seconds = 0.11 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 35005.35 seconds = 583.42 minutes system time = 1810.10 seconds = 30.17 minutes total time = 2166 seconds = 36.10 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334622341299223 SCF energy (wfn) = -150.889221531055966 Reference energy (file100) = -150.889221531056137 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189748827295395 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018974882729540 0.000e+00 0.000000 0.000000 0.000000 0.808605 1 -0.376684268443300 1.257e+00 0.045522 0.136903 0.136903 0.391037 2 -0.762408715762284 1.655e+00 0.023520 0.076005 0.076005 0.345299 3 -0.757496186105422 3.875e-01 0.027257 0.078721 0.078721 0.402550 4 -0.779062134436881 3.390e-01 0.027967 0.082999 0.082999 0.520752 5 -0.813497280166348 2.155e-01 0.030891 0.090120 0.090120 0.665026 6 -0.817544822795373 6.351e-02 0.032279 0.095777 0.095777 0.673572 7 -0.827996922986541 6.083e-02 0.033955 0.102858 0.102858 0.714564 8 -0.832926905898106 3.182e-02 0.034665 0.105184 0.105184 0.734174 9 -0.834748999537343 9.637e-03 0.034859 0.105637 0.105637 0.739214 10 -0.833843439929452 5.170e-03 0.034612 0.104158 0.104158 0.732368 11 -0.834134321642716 2.414e-03 0.034731 0.104700 0.104700 0.733863 12 -0.834765021882576 2.436e-03 0.034807 0.104877 0.104877 0.736229 13 -0.834897013356861 5.277e-04 0.034801 0.104836 0.104836 0.735905 14 -0.834765360262858 6.420e-04 0.034796 0.104730 0.104730 0.735558 15 -0.834739944972719 1.457e-04 0.034800 0.104746 0.104746 0.735503 16 -0.834759589002142 1.336e-04 0.034805 0.104770 0.104770 0.735550 17 -0.834767717046944 4.725e-05 0.034809 0.104789 0.104789 0.735582 18 -0.834772214155230 4.506e-05 0.034812 0.104800 0.104800 0.735600 19 -0.834774503547417 2.514e-05 0.034813 0.104806 0.104806 0.735611 20 -0.834773982015164 1.131e-05 0.034813 0.104809 0.104809 0.735611 21 -0.834772552982580 6.973e-06 0.034813 0.104809 0.104809 0.735608 22 -0.834771567158764 3.566e-06 0.034813 0.104809 0.104809 0.735605 23 -0.834771682118278 1.767e-06 0.034813 0.104809 0.104809 0.735606 24 -0.834771799786103 1.292e-06 0.034813 0.104809 0.104809 0.735606 25 -0.834771587370590 1.035e-06 0.034813 0.104809 0.104809 0.735605 26 -0.834771639674996 7.738e-07 0.034813 0.104809 0.104809 0.735606 27 -0.834771658544895 4.728e-07 0.034813 0.104809 0.104809 0.735606 28 -0.834771699543028 5.657e-07 0.034813 0.104809 0.104809 0.735606 29 -0.834771652059269 4.566e-07 0.034813 0.104809 0.104809 0.735606 30 -0.834771643256322 2.932e-07 0.034813 0.104809 0.104809 0.735606 31 -0.834771640628998 2.746e-07 0.034813 0.104809 0.104809 0.735606 32 -0.834771652630514 2.173e-07 0.034813 0.104809 0.104809 0.735606 33 -0.834771650719428 1.063e-07 0.034813 0.104809 0.104809 0.735606 34 -0.834771651617971 3.062e-08 0.034813 0.104809 0.104809 0.735606 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986317968 8 10 -0.0706680795 8 2 0.0441089906 11 77 0.0434267417 9 9 -0.0434266520 8 13 0.0412875798 4 0 -0.0343700466 10 74 -0.0299732388 7 1 -0.0299732318 8 5 0.0234566221 Largest TIjAb Amplitudes: 8 8 0 0 -0.6635250344 11 11 74 74 -0.1295327405 9 9 1 1 -0.1295327277 8 11 74 0 -0.1221163943 11 8 0 74 -0.1221163943 8 9 1 0 -0.1221163824 9 8 0 1 -0.1221163824 8 11 0 74 -0.0917966937 11 8 74 0 -0.0917966937 8 9 0 1 -0.0917966871 SCF energy (wfn) = -150.889221531055966 Reference energy (file100) = -150.889221531056137 Opposite-spin MP2 correlation energy = -0.776920533031859 Same-spin MP2 correlation energy = -0.242054349697681 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018974882729540 * MP2 total energy = -151.908196413785674 Opposite-spin CCSD correlation energy = -0.720782560137466 Same-spin CCSD correlation energy = -0.113989091480510 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834771651617971 * CCSD total energy = -151.723993182674121 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334622341299223 Reference (wfn) = 0 SCF energy (wfn) = -150.889221531055966 Reference energy (CC_INFO) = -150.889221531056137 CCSD energy (CC_INFO) = -0.834771651617971 Total CCSD energy (CC_INFO) = -151.723993182674121 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835996351199520 9.428e-08 1 -0.619830675041539 2.387e-01 2 -0.655809535365247 7.670e-02 3 -0.647120318800223 3.096e-02 4 -0.648611341281130 1.958e-02 5 -0.650707366854259 1.109e-02 6 -0.651553902086375 5.590e-03 7 -0.651624071735336 2.613e-03 8 -0.651511706892959 1.714e-03 9 -0.651366659203432 1.168e-03 10 -0.651306069249194 6.132e-04 11 -0.651225310908517 3.266e-04 12 -0.651229616914972 1.593e-04 13 -0.651202315531609 7.691e-05 14 -0.651200877497373 4.415e-05 15 -0.651196059659149 2.747e-05 16 -0.651192328335308 1.881e-05 17 -0.651191359086336 1.069e-05 18 -0.651190810709374 5.358e-06 19 -0.651190676565424 3.156e-06 20 -0.651190652882749 2.131e-06 21 -0.651190490270220 1.648e-06 22 -0.651190485749350 1.236e-06 23 -0.651190375434946 8.425e-07 24 -0.651190367061980 6.245e-07 25 -0.651190355944174 5.234e-07 26 -0.651190346342791 4.871e-07 27 -0.651190349692631 4.473e-07 28 -0.651190354862392 3.693e-07 29 -0.651190359733294 2.255e-07 30 -0.651190368751686 1.152e-07 31 -0.651190362270244 7.814e-08 Largest LIA Amplitudes: 6 0 -0.1019325936 8 10 -0.0508729682 4 0 -0.0383010812 8 13 0.0306639999 8 2 0.0250135707 11 77 0.0227232318 9 9 -0.0227231867 9 4 -0.0199787205 11 75 0.0199787204 10 74 -0.0145576460 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748663873 11 11 74 74 -0.1421133567 9 9 1 1 -0.1421133343 8 11 74 0 -0.1333971142 11 8 0 74 -0.1333971142 8 9 1 0 -0.1333970994 9 8 0 1 -0.1333970994 9 11 1 74 -0.0697382367 11 9 74 1 -0.0697382367 9 11 74 1 -0.0602716629 Iterations converged. Overlap = 0.26700531569 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334622341299223 SCF energy (wfn) = -150.889221531055966 Reference energy (file100) = -150.889221531056137 CCSD energy (CC_INFO) = -0.834771651617971 Total CCSD energy (CC_INFO) = -151.723993182674121 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306440228958422 Kinetic energy (corr) = 0.963392237179910 Kinetic energy (total) = 151.269832466138325 -V/T (ref) = 2.003877287634582 -V/T (corr) = 1.866491984678594 -V/T (total) = 2.003002321805555 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.137738882203 3.693978275870 0.000000000000 C -0.046183108260 1.221051545811 0.000000000000 C 0.045168133700 -1.221134454848 0.000000000000 C 0.138753856763 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005066732257 0.137219500217 0.000000000000 2 0.007544857326 -0.203615853763 0.000000000000 3 -0.007677408092 0.203557798243 0.000000000000 4 0.005199283024 -0.137161444704 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954107648787 0.000000000000 12.000000000000 C -0.024218557905 0.646373141601 0.000000000000 12.000000000000 C 0.024122437507 -0.645976034165 0.000000000000 12.000000000000 C 0.073645869396 -1.954504756223 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 25544378.82434 B = 0.16555 C = 0.16555 [cm^-1] Rotational constants: A = 765801211583.28894 B = 4963.03963 C = 4963.03960 [MHz] Nuclear repulsion = 63.347496200041988 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7102364966E-05. Reciprocal condition number of the overlap matrix is 2.6433889859E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71967002221936 -1.49720e+02 0.00000e+00 @RHF iter 1: -150.79490279903237 -1.07523e+00 4.25876e-03 DIIS @RHF iter 2: -150.78834457972283 6.55822e-03 4.80178e-03 DIIS @RHF iter 3: -150.88787613613087 -9.95316e-02 4.36356e-04 DIIS @RHF iter 4: -150.88737744890676 4.98687e-04 6.44102e-04 DIIS @RHF iter 5: -150.88889787821728 -1.52043e-03 3.71890e-04 DIIS @RHF iter 6: -150.89014857932338 -1.25070e-03 1.22384e-04 DIIS @RHF iter 7: -150.89022114807682 -7.25688e-05 1.28218e-04 DIIS @RHF iter 8: -150.88948809004000 7.33058e-04 1.24268e-05 DIIS @RHF iter 9: -150.88948900459494 -9.14555e-07 2.98310e-06 DIIS @RHF iter 10: -150.88948915823076 -1.53636e-07 1.30049e-06 DIIS @RHF iter 11: -150.88948918520572 -2.69750e-08 1.17152e-06 DIIS @RHF iter 12: -150.88948919495465 -9.74893e-09 1.25416e-06 DIIS @RHF iter 13: -150.88948920331580 -8.36116e-09 1.45888e-06 DIIS @RHF iter 14: -150.88948917420279 2.91130e-08 4.95278e-07 DIIS @RHF iter 15: -150.88948917113584 3.06696e-09 8.76503e-08 DIIS @RHF iter 16: -150.88948917126754 -1.31706e-10 3.52843e-08 DIIS @RHF iter 17: -150.88948917131040 -4.28599e-11 1.64136e-08 DIIS @RHF iter 18: -150.88948917131475 -4.34852e-12 1.46652e-08 DIIS @RHF iter 19: -150.88948917131691 -2.16005e-12 8.81892e-09 DIIS @RHF iter 20: -150.88948917131464 2.27374e-12 7.93092e-09 DIIS @RHF iter 21: -150.88948917131540 -7.67386e-13 5.03923e-09 DIIS @RHF iter 22: -150.88948917131947 -4.06430e-12 4.48525e-09 DIIS @RHF iter 23: -150.88948917132865 -9.18021e-12 4.21456e-09 DIIS @RHF iter 24: -150.88948917132976 -1.10845e-12 5.11048e-10 DIIS @RHF iter 25: -150.88948917132996 -1.98952e-13 2.98807e-10 DIIS @RHF iter 26: -150.88948917132967 2.84217e-13 1.60934e-10 DIIS @RHF iter 27: -150.88948917132973 -5.68434e-14 1.21453e-10 DIIS @RHF iter 28: -150.88948917132981 -8.52651e-14 7.97298e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385166 2Ap -11.384916 3Ap -11.337215 4Ap -11.335465 5Ap -1.130727 6Ap -1.012367 7Ap -0.869125 8Ap -0.527189 1App -0.527189 9Ap -0.401015 2App -0.379644 10Ap -0.379644 Virtual: 11Ap -0.254895 12Ap 0.043362 3App 0.043362 13Ap 0.198244 14Ap 0.200775 4App 0.250480 15Ap 0.250480 16Ap 0.276967 17Ap 0.279606 18Ap 0.306667 5App 0.306667 19Ap 0.383121 6App 0.393012 20Ap 0.393012 21Ap 0.438544 7App 0.438744 22Ap 0.438747 23Ap 0.559473 8App 0.559473 24Ap 0.626885 25Ap 0.673758 9App 0.673758 26Ap 0.681750 27Ap 0.692319 10App 0.782432 28Ap 0.782432 29Ap 0.875494 30Ap 0.941070 11App 0.941070 31Ap 0.968432 12App 0.968432 32Ap 1.022393 33Ap 1.061838 13App 1.188400 34Ap 1.188400 35Ap 1.253889 14App 1.253889 36Ap 1.348463 37Ap 1.430716 15App 1.487012 38Ap 1.487012 39Ap 1.616399 40Ap 1.654174 16App 1.654175 41Ap 1.678814 42Ap 1.694209 17App 1.694209 43Ap 1.833384 44Ap 1.882787 18App 1.882787 45Ap 1.883689 19App 1.883693 46Ap 1.892295 47Ap 2.110035 20App 2.169111 48Ap 2.169112 49Ap 2.432265 21App 2.614212 50Ap 2.614212 22App 2.698842 51Ap 2.698842 52Ap 2.724677 23App 2.848401 53Ap 2.848401 54Ap 2.935057 24App 2.935057 55Ap 2.939353 56Ap 3.015254 25App 3.015254 57Ap 3.052036 26App 3.052036 27App 3.079205 58Ap 3.079205 28App 3.185624 59Ap 3.185624 29App 3.254419 60Ap 3.254419 30App 3.267518 61Ap 3.267518 62Ap 3.274930 31App 3.274930 63Ap 3.275939 32App 3.282780 64Ap 3.282780 65Ap 3.462505 33App 3.462505 66Ap 3.489486 67Ap 3.606304 34App 3.676445 68Ap 3.676445 35App 3.700426 69Ap 3.700427 70Ap 3.798840 36App 3.798841 71Ap 3.808581 72Ap 4.236434 73Ap 4.369864 37App 4.369864 74Ap 4.380790 38App 4.380790 75Ap 4.750093 76Ap 5.070326 39App 5.116104 77Ap 5.116104 40App 5.363949 78Ap 5.363949 79Ap 5.727013 80Ap 5.762400 81Ap 22.872313 82Ap 23.224265 83Ap 24.455147 84Ap 24.621695 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88948917132981 => Energetics <= Nuclear Repulsion Energy = 63.3474962000419879 One-Electron Energy = -327.1346451446388528 Two-Electron Energy = 112.8976597732670655 Total Energy = -150.8894891713298136 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0001 Y: -0.0011 Z: 0.0000 Dipole Moment: [e a0] X: 0.0001 Y: -0.0011 Z: 0.0000 Total: 0.0011 Dipole Moment: [D] X: 0.0002 Y: -0.0028 Z: 0.0000 Total: 0.0028 *** tstop() called on node20 at Tue May 2 13:39:47 2023 Module time: user time = 113.27 seconds = 1.89 minutes system time = 3.02 seconds = 0.05 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 37836.00 seconds = 630.60 minutes system time = 1950.00 seconds = 32.50 minutes total time = 2315 seconds = 38.58 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14268058 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:39:50 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.34749620004199 SCF energy = -150.88948917132981 One-electron energy = -327.13464513033688 Two-electron energy = 112.89765975896516 Reference energy = -150.88948917132973 *** tstop() called on node20 at Tue May 2 13:40:03 2023 Module time: user time = 118.57 seconds = 1.98 minutes system time = 6.51 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 37961.72 seconds = 632.70 minutes system time = 1957.20 seconds = 32.62 minutes total time = 2331 seconds = 38.85 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.347496200041988 SCF energy (wfn) = -150.889489171329814 Reference energy (file100) = -150.889489171329728 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0188457029938249 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018845702993825 0.000e+00 0.000000 0.000000 0.000000 0.808890 1 -0.376719602993198 1.258e+00 0.045500 0.136943 0.136943 0.391070 2 -0.762342969993159 1.655e+00 0.023508 0.076022 0.076022 0.345262 3 -0.757431679461864 3.877e-01 0.027243 0.078751 0.078751 0.402522 4 -0.778931716177791 3.392e-01 0.027949 0.083013 0.083013 0.520350 5 -0.812768465051192 2.162e-01 0.030831 0.090983 0.090983 0.662477 6 -0.816974724944139 6.944e-02 0.031871 0.096930 0.096930 0.674847 7 -0.820069087468730 7.059e-02 0.032710 0.097004 0.097004 0.683255 8 -0.832519279169505 5.293e-02 0.034605 0.104764 0.104764 0.732922 9 -0.834701309329286 7.838e-03 0.034833 0.105535 0.105535 0.739552 10 -0.833791046774510 5.323e-03 0.034585 0.104053 0.104053 0.732480 11 -0.834075286265506 2.453e-03 0.034700 0.104580 0.104580 0.733938 12 -0.834514080885426 2.487e-03 0.034764 0.104723 0.104723 0.735690 13 -0.834816677294237 1.113e-03 0.034766 0.104724 0.104724 0.736080 14 -0.834756092065867 6.966e-04 0.034775 0.104667 0.104667 0.735841 15 -0.834689870019579 2.641e-04 0.034775 0.104643 0.104643 0.735653 16 -0.834696570488111 2.458e-04 0.034778 0.104662 0.104662 0.735677 17 -0.834714650160194 1.371e-04 0.034783 0.104685 0.104685 0.735734 18 -0.834720182959657 3.842e-05 0.034788 0.104705 0.104705 0.735759 19 -0.834725033915068 2.528e-05 0.034790 0.104718 0.104718 0.735780 20 -0.834725351779633 1.572e-05 0.034790 0.104720 0.104720 0.735781 21 -0.834725162918097 1.070e-05 0.034790 0.104720 0.104720 0.735783 22 -0.834724776178261 1.351e-05 0.034790 0.104720 0.104720 0.735782 23 -0.834723728017151 1.110e-05 0.034790 0.104720 0.104720 0.735779 24 -0.834723358423991 8.095e-06 0.034790 0.104720 0.104720 0.735778 25 -0.834723024726629 3.559e-06 0.034790 0.104720 0.104720 0.735776 26 -0.834723375343902 2.997e-06 0.034790 0.104720 0.104720 0.735777 27 -0.834723544545557 1.478e-06 0.034790 0.104720 0.104720 0.735777 28 -0.834723439139954 1.148e-06 0.034790 0.104720 0.104720 0.735777 29 -0.834723511642959 4.646e-07 0.034790 0.104720 0.104720 0.735777 30 -0.834723490019760 1.407e-07 0.034790 0.104720 0.104720 0.735777 31 -0.834723485384358 8.159e-08 0.034790 0.104720 0.104720 0.735777 32 -0.834723483999350 6.650e-08 0.034790 0.104720 0.104720 0.735777 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0985206561 8 10 -0.0700100912 8 2 0.0441863585 11 77 0.0433775644 9 9 0.0433774941 8 13 0.0413641159 4 0 -0.0343644696 10 74 -0.0299421619 7 1 -0.0299421440 8 5 0.0235240988 Largest TIjAb Amplitudes: 8 8 0 0 -0.6638177132 9 9 1 1 -0.1294028936 11 11 74 74 -0.1294028007 8 11 74 0 -0.1220567967 11 8 0 74 -0.1220567967 8 9 1 0 -0.1220567933 9 8 0 1 -0.1220567933 8 11 0 74 -0.0917234507 11 8 74 0 -0.0917234507 8 9 0 1 -0.0917234276 SCF energy (wfn) = -150.889489171329814 Reference energy (file100) = -150.889489171329728 Opposite-spin MP2 correlation energy = -0.776881842949990 Same-spin MP2 correlation energy = -0.241963860043835 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018845702993825 * MP2 total energy = -151.908334874323543 Opposite-spin CCSD correlation energy = -0.720749561644252 Same-spin CCSD correlation energy = -0.113973922355041 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834723483999350 * CCSD total energy = -151.724212655329069 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.347496200041988 Reference (wfn) = 0 SCF energy (wfn) = -150.889489171329814 Reference energy (CC_INFO) = -150.889489171329728 CCSD energy (CC_INFO) = -0.834723483999350 Total CCSD energy (CC_INFO) = -151.724212655329069 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835948797275811 7.814e-08 1 -0.619818438881170 2.387e-01 2 -0.655781390817353 7.669e-02 3 -0.647099050212972 3.096e-02 4 -0.648594864406976 1.957e-02 5 -0.650691117973288 1.108e-02 6 -0.651538472826871 5.576e-03 7 -0.651609514697838 2.598e-03 8 -0.651499100683887 1.700e-03 9 -0.651356459210961 1.159e-03 10 -0.651296596403715 6.097e-04 11 -0.651216394748443 3.255e-04 12 -0.651220503645595 1.595e-04 13 -0.651193530209789 7.822e-05 14 -0.651191859775553 4.621e-05 15 -0.651187057608048 3.038e-05 16 -0.651183209063346 2.247e-05 17 -0.651182194402506 1.563e-05 18 -0.651181614138056 1.186e-05 19 -0.651181461819843 1.041e-05 20 -0.651181475774836 9.555e-06 21 -0.651181120198153 8.578e-06 22 -0.651181339868887 6.883e-06 23 -0.651181040924350 4.779e-06 24 -0.651181122675775 3.194e-06 25 -0.651181162966426 2.226e-06 26 -0.651181185759599 1.632e-06 27 -0.651181269954816 1.004e-06 28 -0.651181281782785 4.445e-07 29 -0.651181279619935 2.126e-07 30 -0.651181289328316 1.014e-07 31 -0.651181284973933 6.595e-08 Largest LIA Amplitudes: 6 0 -0.1018023581 8 10 -0.0503923087 4 0 -0.0382827888 8 13 0.0307001025 8 2 0.0250650266 11 77 0.0226934922 9 9 0.0226934341 11 75 0.0199289283 9 4 -0.0199288449 10 74 -0.0145419848 Largest LIjAb Amplitudes: 8 8 0 0 -0.4749194787 11 11 74 74 -0.1419447588 9 9 1 1 -0.1419442982 8 11 74 0 -0.1332535670 11 8 0 74 -0.1332535670 8 9 1 0 -0.1332531435 9 8 0 1 -0.1332531435 9 11 1 74 -0.0696847228 11 9 74 1 -0.0696847228 9 11 74 1 -0.0601651811 Iterations converged. Overlap = 0.26724209318 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.347496200041988 SCF energy (wfn) = -150.889489171329814 Reference energy (file100) = -150.889489171329728 CCSD energy (CC_INFO) = -0.834723483999350 Total CCSD energy (CC_INFO) = -151.724212655329069 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.309008519770856 Kinetic energy (corr) = 0.963359676349835 Kinetic energy (total) = 151.272368196120681 -V/T (ref) = 2.003861915245635 -V/T (corr) = 1.866471271832877 -V/T (total) = 2.002986959645020 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.692728275870 0.000000000000 C -0.045766441594 1.221468212478 0.000000000000 C 0.045584800367 -1.220717788181 0.000000000000 C 0.139170523430 -3.693478700166 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005106348048 0.136326589041 0.000000000000 2 0.007524044574 -0.202838363527 0.000000000000 3 -0.007577965838 0.203733572002 0.000000000000 4 0.005160269312 -0.137221797516 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.955430591814 0.000000000000 12.000000000000 C -0.024218557905 0.645932160592 0.000000000000 12.000000000000 C 0.024122437507 -0.646417015174 0.000000000000 12.000000000000 C 0.073645869396 -1.954945737232 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 25443160.18071 B = 0.16541 C = 0.16541 [cm^-1] Rotational constants: A = 762766752986.37708 B = 4959.00957 C = 4959.00954 [MHz] Nuclear repulsion = 63.320764590023479 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107838 shell quartets total. Whereas there are 490545 unique shell quartets. 125.84 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7116996694E-05. Reciprocal condition number of the overlap matrix is 2.6463996009E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71749993121372 -1.49717e+02 0.00000e+00 @RHF iter 1: -150.79429405856192 -1.07679e+00 4.25775e-03 DIIS @RHF iter 2: -150.78739820718613 6.89585e-03 4.81023e-03 DIIS @RHF iter 3: -150.88725388644357 -9.98557e-02 4.49590e-04 DIIS @RHF iter 4: -150.88603130798316 1.22258e-03 7.54957e-04 DIIS @RHF iter 5: -150.88847101238736 -2.43970e-03 3.27881e-04 DIIS @RHF iter 6: -150.88955027439411 -1.07926e-03 1.18931e-04 DIIS @RHF iter 7: -150.88967543000521 -1.25156e-04 1.29099e-04 DIIS @RHF iter 8: -150.88893049164594 7.44938e-04 1.23270e-05 DIIS @RHF iter 9: -150.88893139630832 -9.04662e-07 3.03189e-06 DIIS @RHF iter 10: -150.88893155262767 -1.56319e-07 1.40402e-06 DIIS @RHF iter 11: -150.88893158223095 -2.96033e-08 1.38716e-06 DIIS @RHF iter 12: -150.88893159504840 -1.28175e-08 1.50877e-06 DIIS @RHF iter 13: -150.88893160292884 -7.88043e-09 1.67229e-06 DIIS @RHF iter 14: -150.88893156471852 3.82103e-08 5.58346e-07 DIIS @RHF iter 15: -150.88893156079112 3.92740e-09 8.27550e-08 DIIS @RHF iter 16: -150.88893156093849 -1.47367e-10 3.32168e-08 DIIS @RHF iter 17: -150.88893156098061 -4.21210e-11 9.25232e-09 DIIS @RHF iter 18: -150.88893156098442 -3.80851e-12 7.26012e-09 DIIS @RHF iter 19: -150.88893156098703 -2.61480e-12 8.10978e-09 DIIS @RHF iter 20: -150.88893156098484 2.18847e-12 7.01450e-09 DIIS @RHF iter 21: -150.88893156098626 -1.42109e-12 5.31904e-09 DIIS @RHF iter 22: -150.88893156099098 -4.71800e-12 5.49406e-09 DIIS @RHF iter 23: -150.88893156099888 -7.90124e-12 1.48271e-09 DIIS @RHF iter 24: -150.88893156099996 -1.08002e-12 7.88866e-10 DIIS @RHF iter 25: -150.88893156099999 -2.84217e-14 2.74653e-10 DIIS @RHF iter 26: -150.88893156100005 -5.68434e-14 1.28213e-10 DIIS @RHF iter 27: -150.88893156100005 0.00000e+00 1.12297e-10 DIIS @RHF iter 28: -150.88893156099988 1.70530e-13 2.28606e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385452 2Ap -11.385154 3Ap -11.337492 4Ap -11.335730 5Ap -1.130640 6Ap -1.012060 7Ap -0.869034 8Ap -0.527074 1App -0.527074 9Ap -0.401167 2App -0.379460 10Ap -0.379460 Virtual: 11Ap -0.254961 12Ap 0.043057 3App 0.043057 13Ap 0.198286 14Ap 0.200749 4App 0.250347 15Ap 0.250347 16Ap 0.276853 17Ap 0.279563 18Ap 0.306706 5App 0.306706 19Ap 0.383099 6App 0.392807 20Ap 0.392807 21Ap 0.438256 7App 0.438646 22Ap 0.438648 23Ap 0.559380 8App 0.559380 24Ap 0.626638 25Ap 0.673758 9App 0.673758 26Ap 0.681783 27Ap 0.691898 10App 0.782406 28Ap 0.782406 29Ap 0.874874 30Ap 0.940728 11App 0.940728 31Ap 0.968246 12App 0.968246 32Ap 1.022482 33Ap 1.061874 13App 1.188098 34Ap 1.188098 35Ap 1.253575 14App 1.253575 36Ap 1.348299 37Ap 1.430135 15App 1.486539 38Ap 1.486540 39Ap 1.615500 40Ap 1.654117 16App 1.654118 41Ap 1.678750 42Ap 1.693830 17App 1.693830 43Ap 1.832500 44Ap 1.882902 18App 1.882903 45Ap 1.883620 19App 1.883623 46Ap 1.892219 47Ap 2.109941 20App 2.168829 48Ap 2.168830 49Ap 2.432809 21App 2.613837 50Ap 2.613837 22App 2.698980 51Ap 2.698980 52Ap 2.724361 23App 2.848590 53Ap 2.848590 54Ap 2.934891 24App 2.934891 55Ap 2.938361 56Ap 3.014994 25App 3.014994 57Ap 3.051666 26App 3.051666 27App 3.079391 58Ap 3.079391 28App 3.185283 59Ap 3.185283 29App 3.254081 60Ap 3.254081 30App 3.267046 61Ap 3.267046 62Ap 3.274575 31App 3.274575 63Ap 3.275298 32App 3.282689 64Ap 3.282689 33App 3.462148 65Ap 3.462148 66Ap 3.488735 67Ap 3.606277 34App 3.675120 68Ap 3.675120 35App 3.699449 69Ap 3.699449 70Ap 3.798699 36App 3.798700 71Ap 3.807590 72Ap 4.233777 73Ap 4.367871 37App 4.367871 74Ap 4.379318 38App 4.379318 75Ap 4.748441 76Ap 5.070276 39App 5.114065 77Ap 5.114065 40App 5.363937 78Ap 5.363937 79Ap 5.724741 80Ap 5.761223 81Ap 22.870341 82Ap 23.221668 83Ap 24.452379 84Ap 24.619128 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88893156099988 => Energetics <= Nuclear Repulsion Energy = 63.3207645900234795 One-Electron Energy = -327.0797971695847082 Two-Electron Energy = 112.8701010185613285 Total Energy = -150.8889315609998789 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0013 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0013 Z: 0.0000 Total: 0.0013 Dipole Moment: [D] X: 0.0001 Y: 0.0034 Z: 0.0000 Total: 0.0034 *** tstop() called on node20 at Tue May 2 13:42:26 2023 Module time: user time = 108.92 seconds = 1.82 minutes system time = 2.82 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 40729.69 seconds = 678.83 minutes system time = 2094.91 seconds = 34.92 minutes total time = 2474 seconds = 41.23 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14266065 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:42:28 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.32076459002348 SCF energy = -150.88893156099988 One-electron energy = -327.07979716593462 Two-electron energy = 112.87010101491126 Reference energy = -150.88893156099988 *** tstop() called on node20 at Tue May 2 13:42:44 2023 Module time: user time = 129.27 seconds = 2.15 minutes system time = 7.17 seconds = 0.12 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 40865.90 seconds = 681.10 minutes system time = 2102.66 seconds = 35.04 minutes total time = 2492 seconds = 41.53 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.320764590023479 SCF energy (wfn) = -150.888931560999879 Reference energy (file100) = -150.888931560999879 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0191135926417316 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.019113592641732 0.000e+00 0.000000 0.000000 0.000000 0.808297 1 -0.376645271131619 1.257e+00 0.045550 0.136910 0.136910 0.391000 2 -0.762477509436164 1.656e+00 0.023534 0.075986 0.075986 0.345337 3 -0.757566289938415 3.873e-01 0.027274 0.078710 0.078710 0.402576 4 -0.779094454659173 3.387e-01 0.027986 0.082991 0.082991 0.520627 5 -0.812678400928612 2.156e-01 0.030857 0.091257 0.091257 0.661598 6 -0.816995436411364 7.111e-02 0.031831 0.096376 0.096376 0.674746 7 -0.820068106796071 6.932e-02 0.032738 0.096911 0.096911 0.682504 8 -0.832573954177609 5.315e-02 0.034654 0.104995 0.104995 0.732358 9 -0.834829581538301 8.043e-03 0.034889 0.105806 0.105806 0.739333 10 -0.833902930821917 5.396e-03 0.034636 0.104291 0.104291 0.732157 11 -0.834170788069273 2.405e-03 0.034749 0.104808 0.104808 0.733564 12 -0.834620865551005 2.491e-03 0.034813 0.104953 0.104953 0.735359 13 -0.834912747980990 1.093e-03 0.034814 0.104950 0.104950 0.735709 14 -0.834855119620988 6.871e-04 0.034824 0.104892 0.104892 0.735478 15 -0.834789597730494 2.629e-04 0.034823 0.104867 0.104867 0.735296 16 -0.834796007177059 2.572e-04 0.034827 0.104888 0.104888 0.735319 17 -0.834814650387736 1.341e-04 0.034832 0.104911 0.104911 0.735377 18 -0.834819996563772 3.836e-05 0.034837 0.104931 0.104931 0.735401 19 -0.834825314874900 2.581e-05 0.034839 0.104944 0.104944 0.735424 20 -0.834825541183985 1.549e-05 0.034839 0.104946 0.104946 0.735425 21 -0.834825304130573 1.070e-05 0.034839 0.104947 0.104947 0.735427 22 -0.834824878689232 1.317e-05 0.034839 0.104947 0.104947 0.735426 23 -0.834824007188892 1.073e-05 0.034839 0.104947 0.104947 0.735423 24 -0.834823406683843 8.306e-06 0.034839 0.104947 0.104947 0.735421 25 -0.834823314230007 4.408e-06 0.034839 0.104947 0.104947 0.735421 26 -0.834823548587616 2.828e-06 0.034839 0.104947 0.104947 0.735421 27 -0.834823606545092 1.956e-06 0.034839 0.104947 0.104947 0.735421 28 -0.834823496678567 1.872e-06 0.034839 0.104947 0.104947 0.735421 29 -0.834823632945584 8.920e-07 0.034839 0.104947 0.104947 0.735421 30 -0.834823633978945 3.649e-07 0.034839 0.104947 0.104947 0.735421 31 -0.834823611963428 1.857e-07 0.034839 0.104947 0.104947 0.735421 32 -0.834823603709036 1.113e-07 0.034839 0.104947 0.104947 0.735421 33 -0.834823602231751 8.428e-08 0.034839 0.104947 0.104947 0.735421 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0987516389 8 10 -0.0706505634 8 2 0.0440197928 11 77 0.0434796882 9 9 0.0434796226 8 13 0.0412045615 4 0 -0.0343758473 10 74 -0.0300065640 7 1 -0.0300065476 8 5 0.0233707869 Largest TIjAb Amplitudes: 8 8 0 0 -0.6632097619 9 9 1 1 -0.1296731406 11 11 74 74 -0.1296730579 8 11 74 0 -0.1221805851 11 8 0 74 -0.1221805851 8 9 1 0 -0.1221805813 9 8 0 1 -0.1221805813 8 11 0 74 -0.0918756686 11 8 74 0 -0.0918756686 8 9 0 1 -0.0918756474 SCF energy (wfn) = -150.888931560999879 Reference energy (file100) = -150.888931560999879 Opposite-spin MP2 correlation energy = -0.776961776612917 Same-spin MP2 correlation energy = -0.242151816028814 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.019113592641732 * MP2 total energy = -151.908045153641609 Opposite-spin CCSD correlation energy = -0.720818031969165 Same-spin CCSD correlation energy = -0.114005570262649 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834823602231751 * CCSD total energy = -151.723755163231630 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.320764590023479 Reference (wfn) = 0 SCF energy (wfn) = -150.888931560999879 Reference energy (CC_INFO) = -150.888931560999879 CCSD energy (CC_INFO) = -0.834823602231751 Total CCSD energy (CC_INFO) = -151.723755163231630 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.836047625858380 6.595e-08 1 -0.619840575390479 2.387e-01 2 -0.655838657246634 7.672e-02 3 -0.647142161179507 3.097e-02 4 -0.648627822836580 1.959e-02 5 -0.650723801814025 1.111e-02 6 -0.651569533407937 5.606e-03 7 -0.651638667308047 2.629e-03 8 -0.651524219786009 1.728e-03 9 -0.651376540065393 1.178e-03 10 -0.651315132791310 6.177e-04 11 -0.651233971931351 3.289e-04 12 -0.651238111266947 1.611e-04 13 -0.651211061712051 7.882e-05 14 -0.651209320781781 4.638e-05 15 -0.651204560880266 3.029e-05 16 -0.651200696857465 2.233e-05 17 -0.651199676183780 1.540e-05 18 -0.651199087355404 1.156e-05 19 -0.651198924043945 1.011e-05 20 -0.651198926965058 9.277e-06 21 -0.651198567777407 8.366e-06 22 -0.651198760360996 6.813e-06 23 -0.651198464009265 4.835e-06 24 -0.651198542865634 3.305e-06 25 -0.651198590671743 2.337e-06 26 -0.651198619911539 1.719e-06 27 -0.651198711384813 1.057e-06 28 -0.651198723034356 4.656e-07 29 -0.651198719085331 2.226e-07 30 -0.651198728150111 1.051e-07 31 -0.651198723245358 6.749e-08 Largest LIA Amplitudes: 6 0 -0.1020725819 8 10 -0.0508764264 4 0 -0.0383203762 8 13 0.0306244889 8 2 0.0249543073 11 77 0.0227551421 9 9 0.0227550885 11 75 0.0200322649 9 4 -0.0200321900 10 74 -0.0145746082 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748047875 11 11 74 74 -0.1422951702 9 9 1 1 -0.1422947537 8 11 74 0 -0.1335513027 11 8 0 74 -0.1335513027 8 9 1 0 -0.1335509198 9 8 0 1 -0.1335509198 9 11 1 74 -0.0697956323 11 9 74 1 -0.0697956323 9 11 74 1 -0.0603864157 Iterations converged. Overlap = 0.26674548379 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.320764590023479 SCF energy (wfn) = -150.888931560999879 Reference energy (file100) = -150.888931560999879 CCSD energy (CC_INFO) = -0.834823602231751 Total CCSD energy (CC_INFO) = -151.723755163231630 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.303682425605530 Kinetic energy (corr) = 0.963428550025346 Kinetic energy (total) = 151.267110975630885 -V/T (ref) = 2.003893777756803 -V/T (corr) = 1.866513248138420 -V/T (total) = 2.003018793607252 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.695228275870 0.000000000000 C -0.045766441594 1.220634879144 0.000000000000 C 0.045584800367 -1.221551121515 0.000000000000 C 0.139170523430 -3.694312033499 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005169547638 0.138170265197 0.000000000000 2 0.007581418967 -0.204447260723 0.000000000000 3 -0.007569788128 0.203375948703 0.000000000000 4 0.005157916799 -0.137098953183 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024842199228 0.646152651097 0.000000000000 12.000000000000 C 0.024434258169 -0.646196524670 0.000000000000 12.000000000000 C 0.073957690058 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 4893226.74495 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 146695247341.96912 B = 4960.97063 C = 4960.97047 [MHz] Nuclear repulsion = 63.333832970873814 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7110469679E-05. Reciprocal condition number of the overlap matrix is 2.6450300899E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71856515390076 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79463001554726 -1.07606e+00 4.25790e-03 DIIS @RHF iter 2: -150.78799924642198 6.63077e-03 4.80386e-03 DIIS @RHF iter 3: -150.88778688839525 -9.97876e-02 4.02108e-04 DIIS @RHF iter 4: -150.88922144516198 -1.43456e-03 1.56040e-04 DIIS @RHF iter 5: -150.89007286287267 -8.51418e-04 2.58383e-04 DIIS @RHF iter 6: -150.89073002558720 -6.57163e-04 1.86371e-04 DIIS @RHF iter 7: -150.88966721172679 1.06281e-03 1.08028e-04 DIIS @RHF iter 8: -150.88922438560971 4.42826e-04 1.29590e-05 DIIS @RHF iter 9: -150.88922555273683 -1.16713e-06 3.09099e-06 DIIS @RHF iter 10: -150.88922569512400 -1.42387e-07 1.08695e-06 DIIS @RHF iter 11: -150.88922571987041 -2.47464e-08 3.47722e-07 DIIS @RHF iter 12: -150.88922572225547 -2.38506e-09 1.55134e-07 DIIS @RHF iter 13: -150.88922572261336 -3.57886e-10 1.57888e-07 DIIS @RHF iter 14: -150.88922572290556 -2.92204e-10 1.80025e-07 DIIS @RHF iter 15: -150.88922572304077 -1.35202e-10 1.54592e-07 DIIS @RHF iter 16: -150.88922572321738 -1.76613e-10 1.91117e-07 DIIS @RHF iter 17: -150.88922572243516 7.82222e-10 3.45567e-08 DIIS @RHF iter 18: -150.88922572247060 -3.54419e-11 2.69900e-08 DIIS @RHF iter 19: -150.88922572252443 -5.38307e-11 2.44938e-08 DIIS @RHF iter 20: -150.88922572263590 -1.11470e-10 3.02611e-08 DIIS @RHF iter 21: -150.88922572265031 -1.44098e-11 3.15160e-08 DIIS @RHF iter 22: -150.88922572268513 -3.48166e-11 2.43464e-08 DIIS @RHF iter 23: -150.88922572282729 -1.42165e-10 8.78207e-09 DIIS @RHF iter 24: -150.88922572284321 -1.59162e-11 2.92952e-09 DIIS @RHF iter 25: -150.88922572284361 -3.97904e-13 9.17647e-10 DIIS @RHF iter 26: -150.88922572284346 1.42109e-13 3.09231e-10 DIIS @RHF iter 27: -150.88922572284383 -3.69482e-13 3.59343e-10 DIIS @RHF iter 28: -150.88922572284380 2.84217e-14 1.99934e-10 DIIS @RHF iter 29: -150.88922572284380 0.00000e+00 7.73245e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385185 2Ap -11.385153 3Ap -11.337339 4Ap -11.335616 5Ap -1.130676 6Ap -1.012219 7Ap -0.869073 8Ap -0.527127 1App -0.527127 9Ap -0.401090 2App -0.379559 10Ap -0.379559 Virtual: 11Ap -0.254927 12Ap 0.043217 3App 0.043217 13Ap 0.198265 14Ap 0.200762 4App 0.250410 15Ap 0.250410 16Ap 0.276912 17Ap 0.279583 18Ap 0.306686 5App 0.306686 19Ap 0.383110 20Ap 0.392909 6App 0.392909 21Ap 0.438383 7App 0.438698 22Ap 0.438703 23Ap 0.559424 8App 0.559424 24Ap 0.626756 25Ap 0.673759 9App 0.673759 26Ap 0.681774 27Ap 0.692117 10App 0.782418 28Ap 0.782418 29Ap 0.875184 11App 0.940897 30Ap 0.940897 31Ap 0.968341 12App 0.968341 32Ap 1.022440 33Ap 1.061843 13App 1.188248 34Ap 1.188248 14App 1.253728 35Ap 1.253728 36Ap 1.348381 37Ap 1.430415 15App 1.486769 38Ap 1.486769 39Ap 1.615957 40Ap 1.654144 16App 1.654144 41Ap 1.678748 42Ap 1.694019 17App 1.694019 43Ap 1.832948 44Ap 1.882840 18App 1.882842 45Ap 1.883657 19App 1.883665 46Ap 1.892299 47Ap 2.109990 20App 2.168961 48Ap 2.168963 49Ap 2.432513 21App 2.614022 50Ap 2.614022 22App 2.698916 51Ap 2.698916 52Ap 2.724513 23App 2.848490 53Ap 2.848490 54Ap 2.934971 24App 2.934971 55Ap 2.938836 25App 3.015121 56Ap 3.015121 57Ap 3.051861 26App 3.051861 27App 3.079311 58Ap 3.079311 59Ap 3.185437 28App 3.185437 60Ap 3.254249 29App 3.254249 30App 3.267274 61Ap 3.267274 62Ap 3.274754 31App 3.274754 63Ap 3.275630 64Ap 3.282737 32App 3.282737 65Ap 3.462323 33App 3.462323 66Ap 3.489219 67Ap 3.606262 34App 3.675780 68Ap 3.675780 35App 3.699935 69Ap 3.699937 70Ap 3.798761 36App 3.798762 71Ap 3.808059 72Ap 4.235129 37App 4.368859 73Ap 4.368859 38App 4.380033 74Ap 4.380033 75Ap 4.749267 76Ap 5.070245 39App 5.115063 77Ap 5.115063 40App 5.363950 78Ap 5.363951 79Ap 5.725851 80Ap 5.761757 81Ap 22.871354 82Ap 23.222963 83Ap 24.453740 84Ap 24.620447 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88922572284380 => Energetics <= Nuclear Repulsion Energy = 63.3338329708738144 One-Electron Energy = -327.1066749462094094 Two-Electron Energy = 112.8836162524918052 Total Energy = -150.8892257228438041 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0003 Y: 0.0001 Z: 0.0000 Dipole Moment: [e a0] X: 0.0003 Y: 0.0001 Z: 0.0000 Total: 0.0003 Dipole Moment: [D] X: 0.0006 Y: 0.0002 Z: 0.0000 Total: 0.0007 *** tstop() called on node20 at Tue May 2 13:45:10 2023 Module time: user time = 119.21 seconds = 1.99 minutes system time = 2.78 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 43664.04 seconds = 727.73 minutes system time = 2242.02 seconds = 37.37 minutes total time = 2638 seconds = 43.97 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267184 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:45:12 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.33383297087381 SCF energy = -150.88922572284380 One-electron energy = -327.10667494399797 Two-electron energy = 112.88361625028067 Reference energy = -150.88922572284349 *** tstop() called on node20 at Tue May 2 13:45:24 2023 Module time: user time = 119.23 seconds = 1.99 minutes system time = 7.00 seconds = 0.12 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 43790.20 seconds = 729.84 minutes system time = 2249.60 seconds = 37.49 minutes total time = 2652 seconds = 44.20 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.333832970873814 SCF energy (wfn) = -150.889225722843804 Reference energy (file100) = -150.889225722843491 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189639957022929 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018963995702293 0.000e+00 0.000000 0.000000 0.000000 0.808590 1 -0.376710585783891 1.257e+00 0.045522 0.136901 0.136901 0.390989 2 -0.762406206014983 1.655e+00 0.023520 0.076005 0.076005 0.345311 3 -0.757496898694977 3.875e-01 0.027257 0.078721 0.078721 0.402560 4 -0.779064067740950 3.389e-01 0.027967 0.083000 0.083000 0.520767 5 -0.813497890338902 2.155e-01 0.030891 0.090123 0.090123 0.665031 6 -0.817544030312218 6.351e-02 0.032279 0.095815 0.095815 0.673583 7 -0.827260144283318 6.091e-02 0.033847 0.102628 0.102628 0.711599 8 -0.832820563231907 3.520e-02 0.034653 0.105088 0.105088 0.733760 9 -0.834749087746023 9.127e-03 0.034860 0.105653 0.105653 0.739236 10 -0.833860010432627 5.197e-03 0.034617 0.104191 0.104191 0.732455 11 -0.834172885121822 2.429e-03 0.034726 0.104709 0.104709 0.733903 12 -0.834465261953920 2.325e-03 0.034777 0.104787 0.104787 0.735161 13 -0.834869582826610 1.364e-03 0.034790 0.104835 0.104835 0.735943 14 -0.834813063345245 7.189e-04 0.034801 0.104780 0.104780 0.735713 15 -0.834735595366940 3.056e-04 0.034800 0.104758 0.104758 0.735478 16 -0.834755001255494 1.515e-04 0.034805 0.104782 0.104782 0.735539 17 -0.834763039399754 6.681e-05 0.034809 0.104798 0.104798 0.735567 18 -0.834766019093027 5.354e-05 0.034812 0.104809 0.104809 0.735580 19 -0.834768910626138 3.481e-05 0.034814 0.104823 0.104823 0.735597 20 -0.834767852700062 2.331e-05 0.034815 0.104828 0.104828 0.735597 21 -0.834770548415637 1.520e-05 0.034815 0.104827 0.104827 0.735605 22 -0.834768315891256 1.830e-05 0.034814 0.104826 0.104826 0.735598 23 -0.834768144537979 1.097e-05 0.034814 0.104827 0.104827 0.735597 24 -0.834768349136858 7.708e-06 0.034814 0.104827 0.104827 0.735597 25 -0.834768521508486 4.258e-06 0.034815 0.104827 0.104827 0.735597 26 -0.834769378154203 3.952e-06 0.034815 0.104828 0.104828 0.735600 27 -0.834769487754665 1.265e-06 0.034815 0.104828 0.104828 0.735600 28 -0.834769578901854 9.532e-07 0.034815 0.104828 0.104828 0.735600 29 -0.834769561210581 6.102e-07 0.034815 0.104828 0.104828 0.735600 30 -0.834769476083483 4.654e-07 0.034815 0.104828 0.104828 0.735600 31 -0.834769446165880 2.844e-07 0.034815 0.104828 0.104828 0.735600 32 -0.834769471598063 2.113e-07 0.034815 0.104828 0.104828 0.735600 33 -0.834769476699088 1.682e-07 0.034815 0.104828 0.104828 0.735600 34 -0.834769494321440 9.788e-08 0.034815 0.104828 0.104828 0.735600 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986341909 8 10 -0.0701184635 8 2 0.0441050086 11 77 0.0434246986 9 9 -0.0434244753 8 13 0.0412838408 4 0 -0.0343720466 10 74 -0.0299711822 7 1 0.0299711345 8 5 0.0234534478 Largest TIjAb Amplitudes: 8 8 0 0 -0.6635210755 9 9 1 1 -0.1295280622 11 11 74 74 -0.1295278359 8 11 74 0 -0.1221123934 11 8 0 74 -0.1221123934 8 9 1 0 0.1221123787 9 8 0 1 0.1221123787 8 11 0 74 -0.0917946376 11 8 74 0 -0.0917946376 8 9 0 1 0.0917945762 SCF energy (wfn) = -150.889225722843804 Reference energy (file100) = -150.889225722843491 Opposite-spin MP2 correlation energy = -0.776912946398258 Same-spin MP2 correlation energy = -0.242051049304035 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018963995702293 * MP2 total energy = -151.908189718545771 Opposite-spin CCSD correlation energy = -0.720779719024879 Same-spin CCSD correlation energy = -0.113989775296527 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834769494321440 * CCSD total energy = -151.723995217164941 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.333832970873814 Reference (wfn) = 0 SCF energy (wfn) = -150.889225722843804 Reference energy (CC_INFO) = -150.889225722843491 CCSD energy (CC_INFO) = -0.834769494321440 Total CCSD energy (CC_INFO) = -151.723995217164941 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835994160991188 6.749e-08 1 -0.619831483710027 2.387e-01 2 -0.655810274339075 7.670e-02 3 -0.647121332340976 3.096e-02 4 -0.648612110930973 1.958e-02 5 -0.650708205450314 1.109e-02 6 -0.651554754908408 5.590e-03 7 -0.651624878471315 2.613e-03 8 -0.651512557223153 1.714e-03 9 -0.651367523387830 1.168e-03 10 -0.651306917979733 6.138e-04 11 -0.651226142078921 3.276e-04 12 -0.651230430285766 1.610e-04 13 -0.651203079901100 8.022e-05 14 -0.651201617703983 4.918e-05 15 -0.651196688338294 3.446e-05 16 -0.651192772213029 2.723e-05 17 -0.651191697247591 2.112e-05 18 -0.651191042136447 1.767e-05 19 -0.651190870297062 1.600e-05 20 -0.651190958411499 1.462e-05 21 -0.651190491601112 1.242e-05 22 -0.651191004680926 8.561e-06 23 -0.651190664841081 4.833e-06 24 -0.651190775541190 2.695e-06 25 -0.651190787507444 1.647e-06 26 -0.651190782527057 1.220e-06 27 -0.651190835432149 8.236e-07 28 -0.651190854732890 4.217e-07 29 -0.651190860121993 2.159e-07 30 -0.651190874235776 1.219e-07 31 -0.651190870077838 9.435e-08 Largest LIA Amplitudes: 6 0 -0.1019326965 8 10 -0.0504863091 4 0 -0.0383023593 8 13 0.0306619224 8 2 0.0250105703 11 77 0.0227211982 9 9 -0.0227210285 11 75 0.0199778716 9 4 0.0199776623 10 74 -0.0145560961 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748570462 11 11 74 74 -0.1421076837 9 9 1 1 -0.1421065156 8 11 74 0 -0.1333913751 11 8 0 74 -0.1333913751 8 9 1 0 0.1333903040 9 8 0 1 0.1333903040 9 11 1 74 0.0697357848 11 9 74 1 0.0697357848 9 11 74 1 0.0602681230 Iterations converged. Overlap = 0.26700979119 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.333832970873814 SCF energy (wfn) = -150.889225722843804 Reference energy (file100) = -150.889225722843491 CCSD energy (CC_INFO) = -0.834769494321440 Total CCSD energy (CC_INFO) = -151.723995217164941 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306298754162782 Kinetic energy (corr) = 0.963387556515388 Kinetic energy (total) = 151.269686310678168 -V/T (ref) = 2.003878260415648 -V/T (corr) = 1.866493955289225 -V/T (total) = 2.003003304347136 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.046944952896 1.221051545811 0.000000000000 C 0.046174056018 -1.221134454848 0.000000000000 C 0.139759779081 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005154748447 0.137230170289 0.000000000000 2 0.007796224489 -0.203574392787 0.000000000000 3 -0.007896108857 0.203507083587 0.000000000000 4 0.005254632815 -0.137162861087 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.023594916581 0.646152651097 0.000000000000 12.000000000000 C 0.023810616845 -0.646196524670 0.000000000000 12.000000000000 C 0.073334048734 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 2193679.32428 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 65764851668.93599 B = 4961.07741 C = 4961.07704 [MHz] Nuclear repulsion = 63.334400442137465 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109184111E-05. Reciprocal condition number of the overlap matrix is 2.6448037962E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71860324627139 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79459008916913 -1.07599e+00 4.25834e-03 DIIS @RHF iter 2: -150.78801664018224 6.57345e-03 4.80519e-03 DIIS @RHF iter 3: -150.88794974842941 -9.99331e-02 4.07108e-04 DIIS @RHF iter 4: -150.89001018841498 -2.06044e-03 2.17541e-04 DIIS @RHF iter 5: -150.89311598759735 -3.10580e-03 4.28591e-04 DIIS @RHF iter 6: -150.89416957718353 -1.05359e-03 3.82644e-04 DIIS @RHF iter 7: -150.88934384460612 4.82573e-03 8.62585e-05 DIIS @RHF iter 8: -150.88919443752798 1.49407e-04 1.20073e-05 DIIS @RHF iter 9: -150.88919628735633 -1.84983e-06 3.85688e-06 DIIS @RHF iter 10: -150.88919639334787 -1.05992e-07 1.17842e-06 DIIS @RHF iter 11: -150.88919641423200 -2.08841e-08 4.54589e-07 DIIS @RHF iter 12: -150.88919641785265 -3.62064e-09 2.29176e-07 DIIS @RHF iter 13: -150.88919641884294 -9.90298e-10 1.23022e-07 DIIS @RHF iter 14: -150.88919641916539 -3.22444e-10 6.60540e-08 DIIS @RHF iter 15: -150.88919641929897 -1.33582e-10 1.17446e-07 DIIS @RHF iter 16: -150.88919641929635 2.61480e-12 1.16329e-07 DIIS @RHF iter 17: -150.88919641919179 1.04563e-10 1.10354e-07 DIIS @RHF iter 18: -150.88919641912187 6.99174e-11 6.36444e-08 DIIS @RHF iter 19: -150.88919641904693 7.49480e-11 2.87307e-08 DIIS @RHF iter 20: -150.88919641904272 4.20641e-12 6.65371e-09 DIIS @RHF iter 21: -150.88919641904531 -2.58638e-12 5.44176e-09 DIIS @RHF iter 22: -150.88919641905156 -6.25278e-12 4.63735e-09 DIIS @RHF iter 23: -150.88919641906108 -9.52127e-12 1.73392e-09 DIIS @RHF iter 24: -150.88919641906213 -1.05160e-12 8.61317e-10 DIIS @RHF iter 25: -150.88919641906244 -3.12639e-13 4.81583e-10 DIIS @RHF iter 26: -150.88919641906210 3.41061e-13 3.89936e-10 DIIS @RHF iter 27: -150.88919641906199 1.13687e-13 1.68022e-10 DIIS @RHF iter 28: -150.88919641906233 -3.41061e-13 1.57208e-10 DIIS @RHF iter 29: -150.88919641906219 1.42109e-13 5.97651e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385196 2Ap -11.385155 3Ap -11.337336 4Ap -11.335612 5Ap -1.130691 6Ap -1.012208 7Ap -0.869087 8Ap -0.527135 1App -0.527135 9Ap -0.401092 2App -0.379546 10Ap -0.379546 Virtual: 11Ap -0.254929 12Ap 0.043203 3App 0.043203 13Ap 0.198267 14Ap 0.200760 4App 0.250417 15Ap 0.250417 16Ap 0.276911 17Ap 0.279583 18Ap 0.306687 5App 0.306687 19Ap 0.383110 6App 0.392910 20Ap 0.392910 21Ap 0.438391 7App 0.438692 22Ap 0.438717 23Ap 0.559427 8App 0.559428 24Ap 0.626768 25Ap 0.673758 9App 0.673758 26Ap 0.681761 27Ap 0.692099 10App 0.782420 28Ap 0.782420 29Ap 0.875182 30Ap 0.940901 11App 0.940902 12App 0.968337 31Ap 0.968337 32Ap 1.022436 33Ap 1.061871 34Ap 1.188250 13App 1.188250 35Ap 1.253736 14App 1.253736 36Ap 1.348382 37Ap 1.430433 15App 1.486782 38Ap 1.486786 39Ap 1.615940 40Ap 1.654146 16App 1.654148 41Ap 1.678807 42Ap 1.694020 17App 1.694020 43Ap 1.832923 44Ap 1.882847 18App 1.882849 45Ap 1.883613 19App 1.883652 46Ap 1.892274 47Ap 2.109975 20App 2.168972 48Ap 2.168985 49Ap 2.432560 50Ap 2.614031 21App 2.614031 22App 2.698906 51Ap 2.698906 52Ap 2.724514 23App 2.848500 53Ap 2.848500 54Ap 2.934977 24App 2.934977 55Ap 2.938878 56Ap 3.015125 25App 3.015127 57Ap 3.051843 26App 3.051843 27App 3.079286 58Ap 3.079286 28App 3.185468 59Ap 3.185469 29App 3.254242 60Ap 3.254243 30App 3.267289 61Ap 3.267289 62Ap 3.274754 31App 3.274754 63Ap 3.275607 32App 3.282739 64Ap 3.282739 65Ap 3.462331 33App 3.462331 66Ap 3.489013 67Ap 3.606298 34App 3.675783 68Ap 3.675783 35App 3.699940 69Ap 3.699953 70Ap 3.798768 36App 3.798776 71Ap 3.808119 72Ap 4.235078 73Ap 4.368869 37App 4.368870 74Ap 4.380079 38App 4.380079 75Ap 4.749262 76Ap 5.070345 39App 5.115105 77Ap 5.115106 40App 5.363934 78Ap 5.363937 79Ap 5.725896 80Ap 5.761858 81Ap 22.871307 82Ap 23.222949 83Ap 24.453796 84Ap 24.620350 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88919641906219 => Energetics <= Nuclear Repulsion Energy = 63.3344004421374649 One-Electron Energy = -327.1077165324105067 Two-Electron Energy = 112.8841196712108683 Total Energy = -150.8891964190621877 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0001 Y: 0.0001 Z: 0.0000 Dipole Moment: [e a0] X: -0.0001 Y: 0.0001 Z: 0.0000 Total: 0.0002 Dipole Moment: [D] X: -0.0004 Y: 0.0004 Z: 0.0000 Total: 0.0005 *** tstop() called on node20 at Tue May 2 13:47:44 2023 Module time: user time = 110.92 seconds = 1.85 minutes system time = 2.88 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 46515.91 seconds = 775.27 minutes system time = 2387.33 seconds = 39.79 minutes total time = 2792 seconds = 46.53 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267044 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:47:47 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.33440044213746 SCF energy = -150.88919641906219 One-electron energy = -327.10771653279608 Two-electron energy = 112.88411967159638 Reference energy = -150.88919641906222 *** tstop() called on node20 at Tue May 2 13:47:59 2023 Module time: user time = 115.90 seconds = 1.93 minutes system time = 6.74 seconds = 0.11 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 46639.01 seconds = 777.32 minutes system time = 2394.77 seconds = 39.91 minutes total time = 2807 seconds = 46.78 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334400442137465 SCF energy (wfn) = -150.889196419062188 Reference energy (file100) = -150.889196419062216 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189954035468720 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018995403546872 0.000e+00 0.000000 0.000000 0.000000 0.808597 1 -0.376656162236990 1.257e+00 0.045526 0.136905 0.136905 0.391080 2 -0.762416202877391 1.655e+00 0.023522 0.076004 0.076004 0.345291 3 -0.757500521986103 3.875e-01 0.027260 0.078720 0.078720 0.402543 4 -0.779066506991372 3.390e-01 0.027970 0.082998 0.082998 0.520750 5 -0.813492948377403 2.155e-01 0.030893 0.090132 0.090132 0.664987 6 -0.817530588021549 6.360e-02 0.032274 0.096051 0.096051 0.673585 7 -0.824384369046391 6.159e-02 0.033414 0.101122 0.101122 0.700039 8 -0.832641638835156 4.484e-02 0.034637 0.104941 0.104941 0.733025 9 -0.834765374599379 8.302e-03 0.034867 0.105707 0.105707 0.739349 10 -0.833931191086423 5.310e-03 0.034634 0.104300 0.104300 0.732774 11 -0.834256978534714 2.484e-03 0.034717 0.104735 0.104735 0.733965 12 -0.834327499279584 2.069e-03 0.034763 0.104745 0.104745 0.734619 13 -0.834848611099405 1.770e-03 0.034794 0.104876 0.104876 0.735866 14 -0.834842942944305 6.341e-04 0.034808 0.104836 0.104836 0.735772 15 -0.834745461670612 3.764e-04 0.034806 0.104805 0.104805 0.735489 16 -0.834759254707038 1.633e-04 0.034811 0.104827 0.104827 0.735529 17 -0.834769940384805 1.132e-04 0.034814 0.104844 0.104844 0.735566 18 -0.834773852609347 7.383e-05 0.034818 0.104860 0.104860 0.735582 19 -0.834775002754967 5.950e-05 0.034821 0.104878 0.104878 0.735596 20 -0.834774989299752 5.024e-05 0.034822 0.104891 0.104891 0.735602 21 -0.834776617994125 2.732e-05 0.034821 0.104889 0.104889 0.735603 22 -0.834775428304277 1.952e-05 0.034822 0.104892 0.104892 0.735597 23 -0.834775690255185 1.208e-05 0.034822 0.104895 0.104895 0.735598 24 -0.834777252007730 9.538e-06 0.034822 0.104896 0.104896 0.735601 25 -0.834777338562584 3.032e-06 0.034822 0.104895 0.104895 0.735601 26 -0.834777949135113 3.761e-06 0.034822 0.104895 0.104895 0.735603 27 -0.834778101643334 1.149e-06 0.034822 0.104895 0.104895 0.735604 28 -0.834778221610034 4.305e-07 0.034822 0.104895 0.104895 0.735604 29 -0.834778177377899 4.277e-07 0.034822 0.104895 0.104895 0.735604 30 -0.834778140504667 2.817e-07 0.034822 0.104895 0.104895 0.735604 31 -0.834778127542636 1.812e-07 0.034822 0.104895 0.104895 0.735604 32 -0.834778153469431 1.488e-07 0.034822 0.104895 0.104895 0.735604 33 -0.834778140806444 1.352e-07 0.034822 0.104895 0.104895 0.735604 34 -0.834778145715492 5.208e-08 0.034822 0.104895 0.104895 0.735604 35 -0.834778146348516 2.706e-08 0.034822 0.104895 0.104895 0.735604 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986379610 8 10 -0.0677744304 8 2 0.0441068656 11 77 0.0434326013 9 9 0.0434317314 8 13 0.0412850015 4 0 -0.0343683194 10 74 -0.0299775209 7 1 -0.0299773034 8 5 0.0234537140 Largest TIjAb Amplitudes: 8 8 0 0 -0.6635104429 9 9 1 1 -0.1295490972 11 11 74 74 -0.1295479379 8 11 74 0 -0.1221254813 11 8 0 74 -0.1221254813 8 9 1 0 -0.1221254384 9 8 0 1 -0.1221254384 8 11 0 74 -0.0918044675 11 8 74 0 -0.0918044675 8 9 0 1 -0.0918041781 SCF energy (wfn) = -150.889196419062188 Reference energy (file100) = -150.889196419062216 Opposite-spin MP2 correlation energy = -0.776930809004451 Same-spin MP2 correlation energy = -0.242064594542421 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018995403546872 * MP2 total energy = -151.908191822609098 Opposite-spin CCSD correlation energy = -0.720788804776493 Same-spin CCSD correlation energy = -0.113989341572034 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834778146348516 * CCSD total energy = -151.723974565410742 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334400442137465 Reference (wfn) = 0 SCF energy (wfn) = -150.889196419062188 Reference energy (CC_INFO) = -150.889196419062216 CCSD energy (CC_INFO) = -0.834778146348516 Total CCSD energy (CC_INFO) = -151.723974565410742 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.836002994380561 9.435e-08 1 -0.619813640004925 2.387e-01 2 -0.655803434557108 7.672e-02 3 -0.647113875292340 3.097e-02 4 -0.648603800425790 1.959e-02 5 -0.650700553307777 1.110e-02 6 -0.651547304589615 5.592e-03 7 -0.651617011132753 2.615e-03 8 -0.651504477028834 1.716e-03 9 -0.651359012726148 1.171e-03 10 -0.651298183960135 6.166e-04 11 -0.651217227519761 3.318e-04 12 -0.651221450787629 1.680e-04 13 -0.651193882997456 9.227e-05 14 -0.651192321995453 6.553e-05 15 -0.651186944382866 5.396e-05 16 -0.651182289561911 4.766e-05 17 -0.651180805160491 4.151e-05 18 -0.651179804975388 3.662e-05 19 -0.651179742618723 3.244e-05 20 -0.651180702694541 2.710e-05 21 -0.651180477077768 1.828e-05 22 -0.651181461959088 9.145e-06 23 -0.651180997415249 4.315e-06 24 -0.651180993386328 2.111e-06 25 -0.651180898426881 9.638e-07 26 -0.651180804059446 6.477e-07 27 -0.651180746897158 4.370e-07 28 -0.651180702751691 2.847e-07 29 -0.651180688374944 1.704e-07 30 -0.651180695651648 1.064e-07 31 -0.651180690070038 7.834e-08 Largest LIA Amplitudes: 6 0 -0.1019375911 8 10 -0.0488344741 4 0 -0.0382991550 8 13 0.0306614763 8 2 0.0250116709 11 77 0.0227265872 9 9 0.0227258626 11 75 0.0199812264 9 4 -0.0199801819 10 74 -0.0145626080 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748414024 11 11 74 74 -0.1421310804 9 9 1 1 -0.1421253170 8 11 74 0 -0.1334092835 11 8 0 74 -0.1334092835 8 9 1 0 -0.1334039833 9 8 0 1 -0.1334039833 9 11 1 74 -0.0697426607 11 9 74 1 -0.0697426607 9 11 74 1 -0.0602814576 Iterations converged. Overlap = 0.26695174107 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334400442137465 SCF energy (wfn) = -150.889196419062188 Reference energy (file100) = -150.889196419062216 CCSD energy (CC_INFO) = -0.834778146348516 Total CCSD energy (CC_INFO) = -151.723974565410742 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306380682840540 Kinetic energy (corr) = 0.963415616681131 Kinetic energy (total) = 151.269796299521659 -V/T (ref) = 2.003877518263522 -V/T (corr) = 1.866477698611781 -V/T (total) = 2.003002438536968 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.044587930292 1.221051545811 0.000000000000 C 0.044995544716 -1.221134454848 0.000000000000 C 0.138581267779 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005121161913 0.137268655461 0.000000000000 2 0.007308979470 -0.203712932182 0.000000000000 3 -0.007251191522 0.203599119460 0.000000000000 4 0.005063373965 -0.137154842733 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 8 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.645529009773 0.000000000000 12.000000000000 C 0.024122437507 -0.645884704008 0.000000000000 12.000000000000 C 0.073645869396 -1.954413426066 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 28842117.96424 B = 0.16553 C = 0.16553 [cm^-1] Rotational constants: A = 864664943842.68054 B = 4962.44308 C = 4962.44305 [MHz] Nuclear repulsion = 63.341752599007535 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7090397647E-05. Reciprocal condition number of the overlap matrix is 2.6415460249E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71909855349764 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79393762945310 -1.07484e+00 4.26461e-03 DIIS @RHF iter 2: -150.78704417998659 6.89345e-03 4.81638e-03 DIIS @RHF iter 3: -150.88723876307603 -1.00195e-01 4.27684e-04 DIIS @RHF iter 4: -150.88712824456479 1.10519e-04 5.73006e-04 DIIS @RHF iter 5: -150.88807535764062 -9.47113e-04 4.06054e-04 DIIS @RHF iter 6: -150.88936690934781 -1.29155e-03 1.12301e-04 DIIS @RHF iter 7: -150.88956917110937 -2.02262e-04 1.29137e-04 DIIS @RHF iter 8: -150.88881972886011 7.49442e-04 1.19356e-05 DIIS @RHF iter 9: -150.88882056352008 -8.34660e-07 2.87556e-06 DIIS @RHF iter 10: -150.88882070770410 -1.44184e-07 1.22686e-06 DIIS @RHF iter 11: -150.88882073211886 -2.44148e-08 1.06269e-06 DIIS @RHF iter 12: -150.88882074029490 -8.17604e-09 1.13111e-06 DIIS @RHF iter 13: -150.88882074769768 -7.40278e-09 1.33261e-06 DIIS @RHF iter 14: -150.88882072351302 2.41847e-08 4.59725e-07 DIIS @RHF iter 15: -150.88882072091158 2.60144e-09 8.12956e-08 DIIS @RHF iter 16: -150.88882072101319 -1.01608e-10 3.21197e-08 DIIS @RHF iter 17: -150.88882072104667 -3.34808e-11 1.32194e-08 DIIS @RHF iter 18: -150.88882072104894 -2.27374e-12 1.23695e-08 DIIS @RHF iter 19: -150.88882072104960 -6.53699e-13 7.62816e-09 DIIS @RHF iter 20: -150.88882072104747 2.13163e-12 5.20468e-09 DIIS @RHF iter 21: -150.88882072104735 1.13687e-13 1.30245e-09 DIIS @RHF iter 22: -150.88882072104758 -2.27374e-13 1.22988e-09 DIIS @RHF iter 23: -150.88882072104812 -5.40012e-13 9.57358e-10 DIIS @RHF iter 24: -150.88882072104843 -3.12639e-13 7.10901e-10 DIIS @RHF iter 25: -150.88882072104840 2.84217e-14 2.90676e-10 DIIS @RHF iter 26: -150.88882072104823 1.70530e-13 1.14194e-10 DIIS @RHF iter 27: -150.88882072104857 -3.41061e-13 8.23683e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385369 2Ap -11.385151 3Ap -11.337307 4Ap -11.335552 5Ap -1.130883 6Ap -1.012065 7Ap -0.869268 8Ap -0.527243 1App -0.527243 9Ap -0.401121 2App -0.379382 10Ap -0.379382 Virtual: 11Ap -0.254959 12Ap 0.043025 3App 0.043025 13Ap 0.198277 14Ap 0.200734 4App 0.250503 15Ap 0.250503 16Ap 0.276901 17Ap 0.279576 18Ap 0.306698 5App 0.306698 19Ap 0.383112 6App 0.392923 20Ap 0.392923 21Ap 0.438618 7App 0.438620 22Ap 0.438793 23Ap 0.559489 8App 0.559489 24Ap 0.626920 25Ap 0.673725 9App 0.673725 26Ap 0.681582 27Ap 0.691863 10App 0.782443 28Ap 0.782443 29Ap 0.875143 30Ap 0.940972 11App 0.940972 31Ap 0.968291 12App 0.968291 32Ap 1.022378 33Ap 1.062202 13App 1.188273 34Ap 1.188273 14App 1.253856 35Ap 1.253856 36Ap 1.348405 37Ap 1.430709 15App 1.486954 38Ap 1.486955 39Ap 1.615725 40Ap 1.654194 16App 1.654195 41Ap 1.679633 42Ap 1.694035 17App 1.694035 43Ap 1.832722 44Ap 1.882945 18App 1.882946 45Ap 1.883479 19App 1.883482 46Ap 1.891367 47Ap 2.109906 20App 2.169183 48Ap 2.169184 49Ap 2.433168 21App 2.614114 50Ap 2.614114 22App 2.698771 51Ap 2.698771 52Ap 2.724642 23App 2.848637 53Ap 2.848637 54Ap 2.935056 24App 2.935056 55Ap 2.939410 56Ap 3.015212 25App 3.015212 57Ap 3.051608 26App 3.051608 27App 3.078968 58Ap 3.078968 28App 3.185895 59Ap 3.185895 29App 3.254228 60Ap 3.254228 30App 3.267481 61Ap 3.267481 62Ap 3.274738 31App 3.274738 63Ap 3.275321 32App 3.282695 64Ap 3.282695 33App 3.462429 65Ap 3.462429 66Ap 3.486314 67Ap 3.606936 34App 3.675827 68Ap 3.675827 35App 3.700014 69Ap 3.700014 70Ap 3.798981 36App 3.798981 71Ap 3.808839 72Ap 4.234438 73Ap 4.368932 37App 4.368933 74Ap 4.380763 38App 4.380763 75Ap 4.749208 76Ap 5.071719 39App 5.115644 77Ap 5.115644 40App 5.363751 78Ap 5.363751 79Ap 5.726563 80Ap 5.763159 81Ap 22.870670 82Ap 23.222891 83Ap 24.454528 84Ap 24.619232 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88882072104857 => Energetics <= Nuclear Repulsion Energy = 63.3417525990075347 One-Electron Energy = -327.1212181349675348 Two-Electron Energy = 112.8906448149114397 Total Energy = -150.8888207210485746 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0010 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0010 Z: 0.0000 Total: 0.0010 Dipole Moment: [D] X: 0.0001 Y: 0.0025 Z: 0.0000 Total: 0.0025 *** tstop() called on node20 at Tue May 2 13:50:21 2023 Module time: user time = 107.95 seconds = 1.80 minutes system time = 2.83 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 49354.55 seconds = 822.58 minutes system time = 2529.22 seconds = 42.15 minutes total time = 2949 seconds = 49.15 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267677 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:50:24 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.34175259900753 SCF energy = -150.88882072104857 One-electron energy = -327.12121814804004 Two-electron energy = 112.89064482798416 Reference energy = -150.88882072104838 *** tstop() called on node20 at Tue May 2 13:50:36 2023 Module time: user time = 118.69 seconds = 1.98 minutes system time = 6.78 seconds = 0.11 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 49480.42 seconds = 824.67 minutes system time = 2536.70 seconds = 42.28 minutes total time = 2964 seconds = 49.40 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.341752599007535 SCF energy (wfn) = -150.888820721048575 Reference energy (file100) = -150.888820721048376 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0194013964680255 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.019401396468026 0.000e+00 0.000000 0.000000 0.000000 0.808701 1 -0.375948909829522 1.259e+00 0.045574 0.136960 0.136960 0.392270 2 -0.762544472669437 1.658e+00 0.023529 0.075989 0.075989 0.345034 3 -0.757546936749962 3.881e-01 0.027282 0.078703 0.078703 0.402308 4 -0.779070619377547 3.393e-01 0.027985 0.082970 0.082970 0.520383 5 -0.813048897021345 2.160e-01 0.030876 0.090748 0.090748 0.662939 6 -0.817093655141649 6.812e-02 0.031961 0.097225 0.097225 0.674176 7 -0.820134580448344 7.122e-02 0.032744 0.096991 0.096991 0.682732 8 -0.832626449916275 5.340e-02 0.034648 0.104906 0.104906 0.732560 9 -0.834884904524073 8.072e-03 0.034883 0.105715 0.105715 0.739521 10 -0.833950144218222 5.425e-03 0.034628 0.104192 0.104192 0.732289 11 -0.834224065996073 2.436e-03 0.034744 0.104719 0.104719 0.733731 12 -0.834695931278158 2.517e-03 0.034810 0.104872 0.104872 0.735599 13 -0.834974010612292 1.056e-03 0.034809 0.104861 0.104861 0.735889 14 -0.834915674966204 6.934e-04 0.034819 0.104806 0.104806 0.735660 15 -0.834848671093343 2.615e-04 0.034819 0.104781 0.104781 0.735472 16 -0.834856673919300 2.330e-04 0.034822 0.104801 0.104801 0.735500 17 -0.834874596183726 1.417e-04 0.034827 0.104823 0.104823 0.735555 18 -0.834880092798063 3.790e-05 0.034832 0.104844 0.104844 0.735580 19 -0.834885473481032 2.487e-05 0.034834 0.104857 0.104857 0.735603 20 -0.834885533183967 1.469e-05 0.034834 0.104858 0.104858 0.735604 21 -0.834885359550444 1.013e-05 0.034834 0.104859 0.104859 0.735606 22 -0.834884701875981 1.241e-05 0.034834 0.104859 0.104859 0.735603 23 -0.834883950571424 9.762e-06 0.034834 0.104859 0.104859 0.735602 24 -0.834883391772965 7.695e-06 0.034834 0.104859 0.104859 0.735600 25 -0.834883257048617 4.208e-06 0.034834 0.104859 0.104859 0.735599 26 -0.834883554098477 2.804e-06 0.034834 0.104859 0.104859 0.735600 27 -0.834883536244613 1.122e-06 0.034834 0.104859 0.104859 0.735600 28 -0.834883582527409 9.029e-07 0.034834 0.104859 0.104859 0.735600 29 -0.834883608251856 8.149e-07 0.034834 0.104859 0.104859 0.735600 30 -0.834883565277161 3.454e-07 0.034834 0.104859 0.104859 0.735600 31 -0.834883556817550 1.456e-07 0.034834 0.104859 0.104859 0.735600 32 -0.834883538689422 1.189e-07 0.034834 0.104859 0.104859 0.735600 33 -0.834883536388900 6.379e-08 0.034834 0.104859 0.104859 0.735600 34 -0.834883543618836 5.323e-08 0.034834 0.104859 0.104859 0.735600 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986867184 8 11 -0.0700723928 8 2 0.0441281341 11 77 0.0435339231 9 9 0.0435338664 8 13 0.0413026484 4 0 -0.0343221004 10 74 -0.0300605781 7 1 -0.0300605640 8 5 0.0234568275 Largest TIjAb Amplitudes: 8 8 0 0 -0.6633342240 9 9 1 1 -0.1298039010 11 11 74 74 -0.1298038293 8 11 74 0 -0.1222887528 11 8 0 74 -0.1222887528 8 9 1 0 -0.1222887497 9 8 0 1 -0.1222887497 8 11 0 74 -0.0919302675 11 8 74 0 -0.0919302675 8 9 0 1 -0.0919302491 SCF energy (wfn) = -150.888820721048575 Reference energy (file100) = -150.888820721048376 Opposite-spin MP2 correlation energy = -0.777162468060453 Same-spin MP2 correlation energy = -0.242238928407573 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.019401396468026 * MP2 total energy = -151.908222117516402 Opposite-spin CCSD correlation energy = -0.720897326234809 Same-spin CCSD correlation energy = -0.113986217384035 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834883543618836 * CCSD total energy = -151.723704264667219 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.341752599007535 Reference (wfn) = 0 SCF energy (wfn) = -150.888820721048575 Reference energy (CC_INFO) = -150.888820721048376 CCSD energy (CC_INFO) = -0.834883543618836 Total CCSD energy (CC_INFO) = -151.723704264667219 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.836109183515410 7.834e-08 1 -0.619741853321413 2.388e-01 2 -0.655786020919051 7.679e-02 3 -0.647084507656483 3.099e-02 4 -0.648572098368917 1.962e-02 5 -0.650669958572936 1.112e-02 6 -0.651516659475904 5.615e-03 7 -0.651584966906282 2.635e-03 8 -0.651469488020752 1.734e-03 9 -0.651320465916981 1.182e-03 10 -0.651258591317172 6.193e-04 11 -0.651177069197614 3.296e-04 12 -0.651181311615795 1.611e-04 13 -0.651154035848706 7.858e-05 14 -0.651152431281504 4.611e-05 15 -0.651147623431994 2.996e-05 16 -0.651143787613822 2.191e-05 17 -0.651142774155118 1.487e-05 18 -0.651142185230666 1.093e-05 19 -0.651142026608272 9.485e-06 20 -0.651142019755089 8.680e-06 21 -0.651141676410042 7.854e-06 22 -0.651141836831579 6.478e-06 23 -0.651141543432013 4.688e-06 24 -0.651141620059442 3.277e-06 25 -0.651141666162327 2.352e-06 26 -0.651141702187559 1.735e-06 27 -0.651141796907502 1.063e-06 28 -0.651141808094106 4.647e-07 29 -0.651141803823358 2.211e-07 30 -0.651141811758003 1.029e-07 31 -0.651141806763071 6.470e-08 Largest LIA Amplitudes: 6 0 -0.1020476744 8 11 -0.0504436634 4 0 -0.0382774362 8 13 0.0306721373 8 2 0.0250319586 11 77 0.0228047102 9 9 0.0228046635 11 75 0.0200446793 9 4 -0.0200446144 10 74 -0.0146252364 Largest LIjAb Amplitudes: 8 8 0 0 -0.4749221065 11 11 74 74 -0.1424405925 9 9 1 1 -0.1424402322 8 11 74 0 -0.1336828097 11 8 0 74 -0.1336828097 8 9 1 0 -0.1336824785 9 8 0 1 -0.1336824785 9 11 1 74 -0.0698509114 11 9 74 1 -0.0698509114 9 11 74 1 -0.0604713221 Iterations converged. Overlap = 0.26649238047 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.341752599007535 SCF energy (wfn) = -150.888820721048575 Reference energy (file100) = -150.888820721048376 CCSD energy (CC_INFO) = -0.834883543618836 Total CCSD energy (CC_INFO) = -151.723704264667219 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.307448426655952 Kinetic energy (corr) = 0.963624207246577 Kinetic energy (total) = 151.271072633902520 -V/T (ref) = 2.003867887456530 -V/T (corr) = 1.866399512735779 -V/T (total) = 2.002992188941901 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.219873034509 0.000000000000 C 0.045584800367 -1.220545199197 0.000000000000 C 0.139170523430 -3.693306111182 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005158292194 0.137776850401 0.000000000000 2 0.007622570987 -0.205275586966 0.000000000000 3 -0.007620463123 0.204490775571 0.000000000000 4 0.005156184331 -0.136992039011 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 9 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.646776292420 0.000000000000 12.000000000000 C 0.024122437507 -0.646508345331 0.000000000000 12.000000000000 C 0.073645869396 -1.955037067389 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 22658366.09153 B = 0.16543 C = 0.16543 [cm^-1] Rotational constants: A = 679280726484.34265 B = 4959.60529 C = 4959.60526 [MHz] Nuclear repulsion = 63.326516976393663 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107859 shell quartets total. Whereas there are 490545 unique shell quartets. 125.84 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7129048714E-05. Reciprocal condition number of the overlap matrix is 2.6482563793E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71807146382588 -1.49718e+02 0.00000e+00 @RHF iter 1: -150.79526138390366 -1.07719e+00 4.25181e-03 DIIS @RHF iter 2: -150.78877753289919 6.48385e-03 4.79384e-03 DIIS @RHF iter 3: -150.88806523850701 -9.92877e-02 4.17940e-04 DIIS @RHF iter 4: -150.88855196698768 -4.86728e-04 4.52973e-04 DIIS @RHF iter 5: -150.88864063539555 -8.86684e-05 4.73500e-04 DIIS @RHF iter 6: -150.89033124041501 -1.69061e-03 1.28513e-04 DIIS @RHF iter 7: -150.89030755556792 2.36848e-05 1.26641e-04 DIIS @RHF iter 8: -150.88959749054368 7.10065e-04 1.26021e-05 DIIS @RHF iter 9: -150.88959844534563 -9.54802e-07 2.97362e-06 DIIS @RHF iter 10: -150.88959860049783 -1.55152e-07 1.19983e-06 DIIS @RHF iter 11: -150.88959862538150 -2.48837e-08 8.91747e-07 DIIS @RHF iter 12: -150.88959863180705 -6.42555e-09 9.17313e-07 DIIS @RHF iter 13: -150.88959863805414 -6.24709e-09 1.12220e-06 DIIS @RHF iter 14: -150.88959862189682 1.61573e-08 4.11027e-07 DIIS @RHF iter 15: -150.88959861909663 2.80019e-09 1.70865e-07 DIIS @RHF iter 16: -150.88959861902714 6.94911e-11 8.83659e-08 DIIS @RHF iter 17: -150.88959861909967 -7.25322e-11 6.72325e-08 DIIS @RHF iter 18: -150.88959861908967 1.00044e-11 1.42863e-08 DIIS @RHF iter 19: -150.88959861909942 -9.74865e-12 1.00580e-08 DIIS @RHF iter 20: -150.88959861911175 -1.23350e-11 9.25778e-09 DIIS @RHF iter 21: -150.88959861912946 -1.77067e-11 1.06075e-08 DIIS @RHF iter 22: -150.88959861912895 5.11591e-13 9.57404e-09 DIIS @RHF iter 23: -150.88959861915694 -2.79954e-11 7.85073e-09 DIIS @RHF iter 24: -150.88959861915839 -1.44951e-12 1.60747e-09 DIIS @RHF iter 25: -150.88959861915856 -1.70530e-13 3.27731e-10 DIIS @RHF iter 26: -150.88959861915816 3.97904e-13 2.76032e-10 DIIS @RHF iter 27: -150.88959861915853 -3.69482e-13 1.57295e-10 DIIS @RHF iter 28: -150.88959861915851 2.84217e-14 1.04288e-10 DIIS @RHF iter 29: -150.88959861915839 1.13687e-13 4.90462e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385170 2Ap -11.384999 3Ap -11.337384 4Ap -11.335658 5Ap -1.130485 6Ap -1.012362 7Ap -0.868891 8Ap -0.527020 1App -0.527020 9Ap -0.401061 2App -0.379723 10Ap -0.379723 Virtual: 11Ap -0.254896 12Ap 0.043395 3App 0.043395 13Ap 0.198254 14Ap 0.200789 4App 0.250325 15Ap 0.250325 16Ap 0.276921 17Ap 0.279591 18Ap 0.306675 5App 0.306675 19Ap 0.383108 6App 0.392895 20Ap 0.392895 21Ap 0.438013 7App 0.438770 22Ap 0.438771 23Ap 0.559364 8App 0.559364 24Ap 0.626603 25Ap 0.673791 9App 0.673791 26Ap 0.681952 27Ap 0.692353 10App 0.782395 28Ap 0.782395 29Ap 0.875224 30Ap 0.940827 11App 0.940827 31Ap 0.968387 12App 0.968387 32Ap 1.022498 33Ap 1.061512 13App 1.188226 34Ap 1.188226 35Ap 1.253608 14App 1.253608 36Ap 1.348357 37Ap 1.430144 15App 1.486596 38Ap 1.486596 39Ap 1.616172 40Ap 1.654098 16App 1.654098 41Ap 1.677927 42Ap 1.694004 17App 1.694004 43Ap 1.833160 44Ap 1.882745 18App 1.882745 45Ap 1.883831 19App 1.883834 46Ap 1.893149 47Ap 2.110069 20App 2.168755 48Ap 2.168756 49Ap 2.431908 21App 2.613936 50Ap 2.613936 22App 2.699050 51Ap 2.699050 52Ap 2.724396 23App 2.848353 53Ap 2.848353 54Ap 2.934892 24App 2.934892 55Ap 2.938301 56Ap 3.015036 25App 3.015036 57Ap 3.052095 26App 3.052095 27App 3.079628 58Ap 3.079628 28App 3.185014 59Ap 3.185014 29App 3.254271 60Ap 3.254272 30App 3.267083 61Ap 3.267083 62Ap 3.274767 31App 3.274767 63Ap 3.275914 32App 3.282774 64Ap 3.282774 65Ap 3.462224 33App 3.462224 66Ap 3.491893 67Ap 3.605642 34App 3.675739 68Ap 3.675739 35App 3.699861 69Ap 3.699862 70Ap 3.798558 36App 3.798559 71Ap 3.807333 72Ap 4.235776 73Ap 4.368802 37App 4.368802 74Ap 4.379346 38App 4.379346 75Ap 4.749329 76Ap 5.068888 39App 5.114525 77Ap 5.114525 40App 5.364135 78Ap 5.364135 79Ap 5.725203 80Ap 5.760460 81Ap 22.871986 82Ap 23.223038 83Ap 24.452999 84Ap 24.621584 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88959861915839 => Energetics <= Nuclear Repulsion Energy = 63.3265169763936626 One-Electron Energy = -327.0932393498083002 Two-Electron Energy = 112.8771237542562318 Total Energy = -150.8895986191583916 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0001 Y: -0.0008 Z: 0.0000 Dipole Moment: [e a0] X: 0.0001 Y: -0.0008 Z: 0.0000 Total: 0.0008 Dipole Moment: [D] X: 0.0002 Y: -0.0019 Z: 0.0000 Total: 0.0019 *** tstop() called on node20 at Tue May 2 13:52:59 2023 Module time: user time = 127.54 seconds = 2.13 minutes system time = 2.95 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 52171.20 seconds = 869.52 minutes system time = 2669.57 seconds = 44.49 minutes total time = 3107 seconds = 51.78 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14266546 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:53:02 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.32651697639366 SCF energy = -150.88959861915839 One-electron energy = -327.09323935085109 Two-electron energy = 112.87712375529931 Reference energy = -150.88959861915814 *** tstop() called on node20 at Tue May 2 13:53:15 2023 Module time: user time = 117.96 seconds = 1.97 minutes system time = 6.65 seconds = 0.11 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 52296.19 seconds = 871.60 minutes system time = 2676.89 seconds = 44.61 minutes total time = 3123 seconds = 52.05 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.326516976393663 SCF energy (wfn) = -150.889598619158392 Reference energy (file100) = -150.889598619158136 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0185593432739579 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018559343273958 0.000e+00 0.000000 0.000000 0.000000 0.808487 1 -0.377413599059866 1.256e+00 0.045475 0.136869 0.136869 0.389805 2 -0.762277660004366 1.653e+00 0.023513 0.076019 0.076019 0.345568 3 -0.757450829682636 3.870e-01 0.027234 0.078747 0.078747 0.402793 4 -0.779008055993043 3.386e-01 0.027950 0.083032 0.083032 0.520866 5 -0.813158678844410 2.154e-01 0.030860 0.090602 0.090602 0.664065 6 -0.817183336223946 6.602e-02 0.032036 0.097641 0.097641 0.674637 7 -0.820232068448082 7.019e-02 0.032745 0.097238 0.097238 0.683949 8 -0.832464300976035 5.239e-02 0.034610 0.104826 0.104826 0.732729 9 -0.834646366286707 7.828e-03 0.034839 0.105613 0.105613 0.739362 10 -0.833741778708806 5.293e-03 0.034592 0.104134 0.104134 0.732343 11 -0.834022906498640 2.427e-03 0.034706 0.104656 0.104656 0.733777 12 -0.834442864879950 2.461e-03 0.034767 0.104790 0.104790 0.735464 13 -0.834756573165576 1.142e-03 0.034770 0.104798 0.104798 0.735904 14 -0.834697907538644 6.927e-04 0.034780 0.104742 0.104742 0.735671 15 -0.834629918440010 2.656e-04 0.034780 0.104719 0.104719 0.735475 16 -0.834638531450427 2.165e-04 0.034783 0.104737 0.104737 0.735503 17 -0.834654942856628 1.438e-04 0.034788 0.104758 0.104758 0.735556 18 -0.834660555844738 3.937e-05 0.034793 0.104779 0.104779 0.735581 19 -0.834665169585788 2.596e-05 0.034795 0.104791 0.104791 0.735601 20 -0.834665624432235 1.645e-05 0.034795 0.104793 0.104793 0.735603 21 -0.834665654472323 1.109e-05 0.034795 0.104793 0.104793 0.735606 22 -0.834665145529179 1.443e-05 0.034795 0.104794 0.104794 0.735604 23 -0.834664015560542 1.172e-05 0.034795 0.104793 0.104793 0.735601 24 -0.834663891430623 8.378e-06 0.034795 0.104794 0.104794 0.735600 25 -0.834663427433054 3.556e-06 0.034795 0.104794 0.104794 0.735598 26 -0.834663751228315 2.849e-06 0.034795 0.104794 0.104794 0.735599 27 -0.834663840553605 1.663e-06 0.034795 0.104794 0.104794 0.735599 28 -0.834663849593754 1.064e-06 0.034795 0.104794 0.104794 0.735599 29 -0.834663934070881 4.484e-07 0.034795 0.104794 0.104794 0.735600 30 -0.834663915677305 2.037e-07 0.034795 0.104794 0.104794 0.735600 31 -0.834663898267761 1.090e-07 0.034795 0.104794 0.104794 0.735600 32 -0.834663891156937 7.580e-08 0.034795 0.104794 0.104794 0.735600 33 -0.834663894862521 5.906e-08 0.034795 0.104794 0.104794 0.735600 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0985857820 8 10 -0.0706727713 8 2 0.0440807419 11 77 0.0433236968 9 9 0.0433236165 8 13 0.0412657020 4 0 -0.0344183111 10 74 -0.0298884676 7 1 -0.0298884479 8 5 0.0234442003 Largest TIjAb Amplitudes: 8 8 0 0 -0.6636929873 9 9 1 1 -0.1292726902 11 11 74 74 -0.1292725847 8 11 74 0 -0.1219491731 11 8 0 74 -0.1219491731 8 9 1 0 -0.1219491693 9 8 0 1 -0.1219491693 8 11 0 74 -0.0916691890 11 8 74 0 -0.0916691890 8 9 0 1 -0.0916691629 SCF energy (wfn) = -150.889598619158392 Reference energy (file100) = -150.889598619158136 Opposite-spin MP2 correlation energy = -0.776682070246606 Same-spin MP2 correlation energy = -0.241877273027352 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018559343273958 * MP2 total energy = -151.908157962432085 Opposite-spin CCSD correlation energy = -0.720670804583869 Same-spin CCSD correlation energy = -0.113993090278615 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834663894862521 * CCSD total energy = -151.724262514020666 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.326516976393663 Reference (wfn) = 0 SCF energy (wfn) = -150.889598619158392 Reference energy (CC_INFO) = -150.889598619158136 CCSD energy (CC_INFO) = -0.834663894862521 Total CCSD energy (CC_INFO) = -151.724262514020666 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835887608253514 6.470e-08 1 -0.619916837857448 2.386e-01 2 -0.655833761663569 7.661e-02 3 -0.647156398313508 3.094e-02 4 -0.648650279620995 1.955e-02 5 -0.650744645557198 1.106e-02 6 -0.651591017751833 5.567e-03 7 -0.651662880757716 2.592e-03 8 -0.651553457107742 1.695e-03 9 -0.651412122349116 1.155e-03 10 -0.651352731970982 6.081e-04 11 -0.651272788104045 3.247e-04 12 -0.651276970809128 1.592e-04 13 -0.651249915814289 7.815e-05 14 -0.651248363152970 4.636e-05 15 -0.651243535403206 3.073e-05 16 -0.651239709733550 2.292e-05 17 -0.651238698384572 1.620e-05 18 -0.651238111303349 1.251e-05 19 -0.651237959897782 1.107e-05 20 -0.651237977952237 1.018e-05 21 -0.651237605043788 9.091e-06 22 -0.651237859942772 7.171e-06 23 -0.651237551151949 4.834e-06 24 -0.651237644215739 3.140e-06 25 -0.651237681265262 2.147e-06 26 -0.651237702645293 1.572e-06 27 -0.651237784014726 9.773e-07 28 -0.651237797150929 4.381e-07 29 -0.651237796224960 2.102e-07 30 -0.651237806295837 1.015e-07 31 -0.651237802070221 6.722e-08 Largest LIA Amplitudes: 6 0 -0.1018276601 8 10 -0.0508739825 4 0 -0.0383258274 8 13 0.0306522912 8 2 0.0249891191 11 77 0.0226442469 9 9 0.0226441810 11 75 0.0199165697 9 4 -0.0199164748 10 74 -0.0144916827 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748030499 11 11 74 74 -0.1418002240 9 9 1 1 -0.1417997012 8 11 74 0 -0.1331231413 11 8 0 74 -0.1331231413 8 9 1 0 -0.1331226606 9 8 0 1 -0.1331226606 9 11 1 74 -0.0696295930 11 9 74 1 -0.0696295930 9 11 74 1 -0.0600810558 Iterations converged. Overlap = 0.26749298018 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.326516976393663 SCF energy (wfn) = -150.889598619158392 Reference energy (file100) = -150.889598619158136 CCSD energy (CC_INFO) = -0.834663894862521 Total CCSD energy (CC_INFO) = -151.724262514020666 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.305247882482206 Kinetic energy (corr) = 0.963165028330553 Kinetic energy (total) = 151.268412910812771 -V/T (ref) = 2.003887760041038 -V/T (corr) = 1.866584510765760 -V/T (total) = 2.003013514814072 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.222230057113 0.000000000000 C 0.045584800367 -1.221723710499 0.000000000000 C 0.139170523430 -3.694484622484 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005117730680 0.136722187491 0.000000000000 2 0.007483328347 -0.202017537398 0.000000000000 3 -0.007527587987 0.202623298808 0.000000000000 4 0.005161990319 -0.137327948899 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 10 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 0.000000000000 12.000000000000 C 0.023582348278 -0.646196524670 0.000000000000 12.000000000000 C 0.074185958625 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 1580145.72868 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 47371577199.79534 B = 4960.99301 C = 4960.99249 [MHz] Nuclear repulsion = 63.333866832973129 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109680954E-05. Reciprocal condition number of the overlap matrix is 2.6448979471E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71856155813546 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79458872827749 -1.07603e+00 4.25823e-03 DIIS @RHF iter 2: -150.78799739282269 6.59134e-03 4.80500e-03 DIIS @RHF iter 3: -150.88790380639688 -9.99064e-02 4.05489e-04 DIIS @RHF iter 4: -150.88984210901083 -1.93830e-03 1.92124e-04 DIIS @RHF iter 5: -150.89309264652348 -3.25054e-03 3.15521e-04 DIIS @RHF iter 6: -150.89115507589383 1.93757e-03 3.47345e-04 DIIS @RHF iter 7: -150.88934607780757 1.80900e-03 9.30027e-05 DIIS @RHF iter 8: -150.88919211414037 1.53964e-04 1.21242e-05 DIIS @RHF iter 9: -150.88919372938506 -1.61524e-06 3.93268e-06 DIIS @RHF iter 10: -150.88919380657526 -7.71902e-08 1.18312e-06 DIIS @RHF iter 11: -150.88919383059374 -2.40185e-08 4.36352e-07 DIIS @RHF iter 12: -150.88919383486530 -4.27156e-09 2.51556e-07 DIIS @RHF iter 13: -150.88919383593728 -1.07198e-09 2.81039e-07 DIIS @RHF iter 14: -150.88919383666752 -7.30239e-10 3.21904e-07 DIIS @RHF iter 15: -150.88919383626654 4.00973e-10 2.34114e-07 DIIS @RHF iter 16: -150.88919383613927 1.27272e-10 2.73008e-07 DIIS @RHF iter 17: -150.88919383523097 9.08301e-10 7.10029e-08 DIIS @RHF iter 18: -150.88919383529273 -6.17604e-11 4.25208e-08 DIIS @RHF iter 19: -150.88919383544783 -1.55097e-10 4.05155e-08 DIIS @RHF iter 20: -150.88919383570536 -2.57529e-10 3.87922e-08 DIIS @RHF iter 21: -150.88919383612176 -4.16406e-10 3.40216e-08 DIIS @RHF iter 22: -150.88919383629906 -1.77295e-10 5.03016e-09 DIIS @RHF iter 23: -150.88919383630014 -1.08002e-12 2.29303e-09 DIIS @RHF iter 24: -150.88919383630028 -1.42109e-13 1.63331e-09 DIIS @RHF iter 25: -150.88919383630048 -1.98952e-13 1.02657e-09 DIIS @RHF iter 26: -150.88919383630054 -5.68434e-14 6.09710e-10 DIIS @RHF iter 27: -150.88919383630056 -2.84217e-14 2.67409e-10 DIIS @RHF iter 28: -150.88919383630054 2.84217e-14 4.50993e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385193 2Ap -11.385164 3Ap -11.337340 4Ap -11.335617 5Ap -1.130686 6Ap -1.012206 7Ap -0.869082 8Ap -0.527132 1App -0.527132 9Ap -0.401094 2App -0.379546 10Ap -0.379546 Virtual: 11Ap -0.254930 12Ap 0.043201 3App 0.043201 13Ap 0.198268 14Ap 0.200760 4App 0.250413 15Ap 0.250414 16Ap 0.276910 17Ap 0.279582 18Ap 0.306688 5App 0.306688 19Ap 0.383110 20Ap 0.392906 6App 0.392906 21Ap 0.438386 7App 0.438692 22Ap 0.438712 23Ap 0.559425 8App 0.559425 24Ap 0.626761 25Ap 0.673758 9App 0.673758 26Ap 0.681764 27Ap 0.692097 10App 0.782419 28Ap 0.782419 29Ap 0.875171 11App 0.940896 30Ap 0.940897 31Ap 0.968335 12App 0.968335 32Ap 1.022438 33Ap 1.061866 13App 1.188245 34Ap 1.188245 35Ap 1.253730 14App 1.253730 36Ap 1.348379 37Ap 1.430420 15App 1.486772 38Ap 1.486775 39Ap 1.615929 40Ap 1.654145 16App 1.654146 41Ap 1.678794 42Ap 1.694014 17App 1.694014 43Ap 1.832914 44Ap 1.882845 18App 1.882849 45Ap 1.883622 19App 1.883653 46Ap 1.892280 47Ap 2.109977 20App 2.168965 48Ap 2.168976 49Ap 2.432558 50Ap 2.614023 21App 2.614023 22App 2.698910 51Ap 2.698910 52Ap 2.724509 23App 2.848501 53Ap 2.848501 54Ap 2.934973 24App 2.934973 55Ap 2.938853 56Ap 3.015122 25App 3.015122 57Ap 3.051841 26App 3.051841 27App 3.079294 58Ap 3.079294 59Ap 3.185456 28App 3.185456 29App 3.254237 60Ap 3.254237 30App 3.267277 61Ap 3.267277 62Ap 3.274751 31App 3.274751 63Ap 3.275603 64Ap 3.282737 32App 3.282737 65Ap 3.462324 33App 3.462324 66Ap 3.489045 67Ap 3.606291 34App 3.675760 68Ap 3.675760 35App 3.699925 69Ap 3.699935 70Ap 3.798765 36App 3.798770 71Ap 3.808092 72Ap 4.235047 73Ap 4.368823 37App 4.368823 74Ap 4.380060 38App 4.380060 75Ap 4.749237 76Ap 5.070323 39App 5.115064 77Ap 5.115065 40App 5.363937 78Ap 5.363940 79Ap 5.725851 80Ap 5.761818 81Ap 22.871286 82Ap 23.222912 83Ap 24.453740 84Ap 24.620330 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88919383630054 => Energetics <= Nuclear Repulsion Energy = 63.3338668329731291 One-Electron Energy = -327.1066472213378802 Two-Electron Energy = 112.8835865520642159 Total Energy = -150.8891938363005352 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0004 Y: 0.0001 Z: 0.0000 Dipole Moment: [e a0] X: 0.0004 Y: 0.0001 Z: 0.0000 Total: 0.0004 Dipole Moment: [D] X: 0.0010 Y: 0.0002 Z: 0.0000 Total: 0.0010 *** tstop() called on node20 at Tue May 2 13:55:32 2023 Module time: user time = 114.26 seconds = 1.90 minutes system time = 2.90 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 54918.09 seconds = 915.30 minutes system time = 2807.04 seconds = 46.78 minutes total time = 3260 seconds = 54.33 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267238 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:55:35 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.33386683297313 SCF energy = -150.88919383630054 One-electron energy = -327.10664722210009 Two-electron energy = 112.88358655282637 Reference energy = -150.88919383630059 *** tstop() called on node20 at Tue May 2 13:55:52 2023 Module time: user time = 120.29 seconds = 2.00 minutes system time = 6.92 seconds = 0.12 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 55045.27 seconds = 917.42 minutes system time = 2814.61 seconds = 46.91 minutes total time = 3280 seconds = 54.67 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.333866832973129 SCF energy (wfn) = -150.889193836300535 Reference energy (file100) = -150.889193836300592 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189929880482573 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018992988048257 0.000e+00 0.000000 0.000000 0.000000 0.808586 1 -0.376666462391731 1.257e+00 0.045525 0.136903 0.136903 0.391060 2 -0.762416223110969 1.655e+00 0.023522 0.076003 0.076003 0.345297 3 -0.757501864828227 3.875e-01 0.027260 0.078719 0.078719 0.402547 4 -0.779069371480580 3.389e-01 0.027970 0.082998 0.082998 0.520762 5 -0.813504824920149 2.155e-01 0.030894 0.090117 0.090117 0.665029 6 -0.817549505614556 6.350e-02 0.032284 0.095743 0.095743 0.673549 7 -0.828687720759524 6.076e-02 0.034060 0.103005 0.103005 0.717312 8 -0.833107154150363 2.803e-02 0.034693 0.105398 0.105398 0.734838 9 -0.834756461248807 1.046e-02 0.034866 0.105692 0.105692 0.739207 10 -0.833920177203973 5.209e-03 0.034634 0.104289 0.104289 0.732727 11 -0.834260744482760 2.473e-03 0.034721 0.104744 0.104744 0.734015 12 -0.834351040956841 2.067e-03 0.034766 0.104755 0.104755 0.734699 13 -0.834861843350924 1.695e-03 0.034795 0.104876 0.104876 0.735905 14 -0.834842080467711 6.708e-04 0.034808 0.104830 0.104830 0.735771 15 -0.834745672346306 3.771e-04 0.034805 0.104800 0.104800 0.735484 16 -0.834762844563994 1.531e-04 0.034811 0.104824 0.104824 0.735536 17 -0.834773036617976 8.179e-05 0.034816 0.104845 0.104845 0.735572 18 -0.834774181974403 6.906e-05 0.034818 0.104852 0.104852 0.735578 19 -0.834774169745821 5.782e-05 0.034820 0.104868 0.104868 0.735588 20 -0.834776471750899 4.640e-05 0.034821 0.104880 0.104880 0.735598 21 -0.834776937377470 2.822e-05 0.034821 0.104878 0.104878 0.735601 22 -0.834773828133689 2.571e-05 0.034820 0.104877 0.104877 0.735588 23 -0.834775019291108 1.541e-05 0.034821 0.104881 0.104881 0.735590 24 -0.834775917690380 7.848e-06 0.034821 0.104881 0.104881 0.735592 25 -0.834777260397580 5.586e-06 0.034821 0.104883 0.104883 0.735595 26 -0.834777930249399 3.126e-06 0.034821 0.104883 0.104883 0.735598 27 -0.834777895380325 1.341e-06 0.034821 0.104883 0.104883 0.735597 28 -0.834777957593929 9.697e-07 0.034821 0.104883 0.104883 0.735598 29 -0.834777994513688 1.102e-06 0.034821 0.104883 0.104883 0.735598 30 -0.834777868377622 7.674e-07 0.034821 0.104883 0.104883 0.735597 31 -0.834777879194817 3.385e-07 0.034821 0.104883 0.104883 0.735597 32 -0.834777885487241 1.565e-07 0.034821 0.104883 0.104883 0.735597 33 -0.834777887187104 6.485e-08 0.034821 0.104883 0.104883 0.735597 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986407617 8 10 -0.0683699289 8 2 0.0441038853 11 77 0.0434325526 9 9 0.0434317315 8 13 0.0412822413 4 0 -0.0343692701 10 74 -0.0299772088 7 1 -0.0299770247 8 5 0.0234514115 Largest TIjAb Amplitudes: 8 8 0 0 -0.6635031822 9 9 1 1 -0.1295488815 11 11 74 74 -0.1295479572 8 11 74 0 -0.1221246867 11 8 0 74 -0.1221246867 8 9 1 0 -0.1221246365 9 8 0 1 -0.1221246365 8 11 0 74 -0.0918047971 11 8 74 0 -0.0918047971 8 9 0 1 -0.0918045536 SCF energy (wfn) = -150.889193836300535 Reference energy (file100) = -150.889193836300592 Opposite-spin MP2 correlation energy = -0.776928295398131 Same-spin MP2 correlation energy = -0.242064692650126 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018992988048257 * MP2 total energy = -151.908186824348860 Opposite-spin CCSD correlation energy = -0.720787955834106 Same-spin CCSD correlation energy = -0.113989931353005 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834777887187104 * CCSD total energy = -151.723971723487693 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.333866832973129 Reference (wfn) = 0 SCF energy (wfn) = -150.889193836300535 Reference energy (CC_INFO) = -150.889193836300592 CCSD energy (CC_INFO) = -0.834777887187104 Total CCSD energy (CC_INFO) = -151.723971723487693 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.836002674361334 6.722e-08 1 -0.619817911054198 2.387e-01 2 -0.655805816216847 7.672e-02 3 -0.647116154559703 3.097e-02 4 -0.648606116623924 1.959e-02 5 -0.650702714897668 1.110e-02 6 -0.651549394515256 5.592e-03 7 -0.651619165214729 2.615e-03 8 -0.651506611880676 1.716e-03 9 -0.651361162165501 1.170e-03 10 -0.651300358965799 6.161e-04 11 -0.651219426841431 3.309e-04 12 -0.651223668384260 1.664e-04 13 -0.651196145546826 8.959e-05 14 -0.651194610582916 6.209e-05 15 -0.651189337626701 5.008e-05 16 -0.651184856336271 4.376e-05 17 -0.651183465769023 3.781e-05 18 -0.651182535153681 3.336e-05 19 -0.651182422788966 2.981e-05 20 -0.651183175929070 2.538e-05 21 -0.651182888119527 1.775e-05 22 -0.651183838431794 9.105e-06 23 -0.651183401786922 4.242e-06 24 -0.651183417197910 1.999e-06 25 -0.651183341087093 8.147e-07 26 -0.651183269329603 5.082e-07 27 -0.651183232188235 3.244e-07 28 -0.651183204684670 2.306e-07 29 -0.651183188929085 1.780e-07 30 -0.651183188872160 1.385e-07 31 -0.651183189085914 1.044e-07 32 -0.651183194989217 8.672e-08 Largest LIA Amplitudes: 6 0 -0.1019408334 8 10 -0.0492549641 4 0 -0.0383004201 8 13 0.0306603993 8 2 0.0250097429 11 77 0.0227264358 9 9 0.0227257898 11 75 0.0199821732 9 4 -0.0199813250 10 74 -0.0145617292 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748433930 11 11 74 74 -0.1421316747 9 9 1 1 -0.1421269688 8 11 74 0 -0.1334102210 11 8 0 74 -0.1334102210 8 9 1 0 -0.1334059008 9 8 0 1 -0.1334059008 9 11 1 74 -0.0697429906 11 9 74 1 -0.0697429906 9 11 74 1 -0.0602821407 Iterations converged. Overlap = 0.26695645842 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.333866832973129 SCF energy (wfn) = -150.889193836300535 Reference energy (file100) = -150.889193836300592 CCSD energy (CC_INFO) = -0.834777887187104 Total CCSD energy (CC_INFO) = -151.723971723487693 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306280778840119 Kinetic energy (corr) = 0.963410564565464 Kinetic energy (total) = 151.269691343405583 -V/T (ref) = 2.003878168326966 -V/T (corr) = 1.866481973408317 -V/T (total) = 2.003003115667440 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.221051545811 0.000000000000 C 0.044564179641 -1.221134454848 0.000000000000 C 0.140191144156 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005049903323 0.137246784838 0.000000000000 2 0.007281843945 -0.203668542375 0.000000000000 3 -0.007439480302 0.203618110626 0.000000000000 4 0.005207539680 -0.137196353089 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 11 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 0.000000000000 12.000000000000 C 0.024662526736 -0.646196524670 0.000000000000 12.000000000000 C 0.073105780167 -1.954725246727 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 5242207.55185 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 157157428731.59811 B = 4961.05517 C = 4961.05501 [MHz] Nuclear repulsion = 63.334365481774590 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109919175E-05. Reciprocal condition number of the overlap matrix is 2.6449276063E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71860670801627 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79462769963953 -1.07602e+00 4.25802e-03 DIIS @RHF iter 2: -150.78799030753638 6.63739e-03 4.80389e-03 DIIS @RHF iter 3: -150.88776761627017 -9.97773e-02 4.02277e-04 DIIS @RHF iter 4: -150.88910390283678 -1.33629e-03 1.72465e-04 DIIS @RHF iter 5: -150.88905073141601 5.31714e-05 4.05112e-04 DIIS @RHF iter 6: -150.89023438973291 -1.18366e-03 1.49374e-04 DIIS @RHF iter 7: -150.88980708903352 4.27301e-04 1.17024e-04 DIIS @RHF iter 8: -150.88922683578218 5.80253e-04 1.26115e-05 DIIS @RHF iter 9: -150.88922787482770 -1.03905e-06 2.92627e-06 DIIS @RHF iter 10: -150.88922801947777 -1.44650e-07 1.05559e-06 DIIS @RHF iter 11: -150.88922804182772 -2.23500e-08 3.89279e-07 DIIS @RHF iter 12: -150.88922804404990 -2.22218e-09 2.52206e-07 DIIS @RHF iter 13: -150.88922804469877 -6.48868e-10 3.02817e-07 DIIS @RHF iter 14: -150.88922804499992 -3.01156e-10 1.73735e-07 DIIS @RHF iter 15: -150.88922804519783 -1.97900e-10 3.43640e-07 DIIS @RHF iter 16: -150.88922804401247 1.18536e-09 2.11904e-07 DIIS @RHF iter 17: -150.88922804349829 5.14177e-10 6.57063e-08 DIIS @RHF iter 18: -150.88922804349309 5.20117e-12 2.02647e-08 DIIS @RHF iter 19: -150.88922804350889 -1.58025e-11 2.59821e-08 DIIS @RHF iter 20: -150.88922804348664 2.22542e-11 1.35379e-08 DIIS @RHF iter 21: -150.88922804348422 2.41585e-12 8.49858e-09 DIIS @RHF iter 22: -150.88922804348849 -4.26326e-12 7.06632e-09 DIIS @RHF iter 23: -150.88922804349824 -9.74865e-12 5.78858e-09 DIIS @RHF iter 24: -150.88922804351361 -1.53761e-11 2.68628e-09 DIIS @RHF iter 25: -150.88922804351677 -3.15481e-12 1.24952e-09 DIIS @RHF iter 26: -150.88922804351648 2.84217e-13 5.81849e-10 DIIS @RHF iter 27: -150.88922804351660 -1.13687e-13 3.28353e-10 DIIS @RHF iter 28: -150.88922804351665 -5.68434e-14 3.16368e-10 DIIS @RHF iter 29: -150.88922804351674 -8.52651e-14 1.15878e-10 DIIS @RHF iter 30: -150.88922804351662 1.13687e-13 2.49540e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385189 2Ap -11.385143 3Ap -11.337334 4Ap -11.335611 5Ap -1.130680 6Ap -1.012222 7Ap -0.869077 8Ap -0.527131 1App -0.527131 9Ap -0.401088 2App -0.379559 10Ap -0.379559 Virtual: 11Ap -0.254926 12Ap 0.043218 3App 0.043218 13Ap 0.198264 14Ap 0.200762 4App 0.250414 15Ap 0.250414 16Ap 0.276913 17Ap 0.279584 18Ap 0.306686 5App 0.306686 19Ap 0.383110 20Ap 0.392912 6App 0.392912 21Ap 0.438395 7App 0.438698 22Ap 0.438701 23Ap 0.559426 8App 0.559426 24Ap 0.626762 25Ap 0.673759 9App 0.673759 26Ap 0.681771 27Ap 0.692120 10App 0.782419 28Ap 0.782419 29Ap 0.875193 11App 0.940903 30Ap 0.940904 12App 0.968343 31Ap 0.968343 32Ap 1.022438 33Ap 1.061848 13App 1.188253 34Ap 1.188253 35Ap 1.253735 14App 1.253735 36Ap 1.348384 37Ap 1.430429 15App 1.486779 38Ap 1.486779 39Ap 1.615967 40Ap 1.654146 16App 1.654146 41Ap 1.678764 17App 1.694025 42Ap 1.694025 43Ap 1.832959 44Ap 1.882840 18App 1.882842 45Ap 1.883658 19App 1.883663 46Ap 1.892282 47Ap 2.109991 20App 2.168969 48Ap 2.168971 49Ap 2.432515 21App 2.614028 50Ap 2.614028 22App 2.698912 51Ap 2.698912 52Ap 2.724521 23App 2.848489 53Ap 2.848489 54Ap 2.934975 24App 2.934975 55Ap 2.938860 25App 3.015126 56Ap 3.015127 57Ap 3.051862 26App 3.051862 27App 3.079302 58Ap 3.079302 59Ap 3.185449 28App 3.185449 60Ap 3.254254 29App 3.254254 30App 3.267284 61Ap 3.267284 62Ap 3.274760 31App 3.274760 63Ap 3.275635 64Ap 3.282737 32App 3.282737 65Ap 3.462330 33App 3.462330 66Ap 3.489185 67Ap 3.606274 34App 3.675801 68Ap 3.675801 35App 3.699951 69Ap 3.699952 70Ap 3.798767 36App 3.798768 71Ap 3.808086 72Ap 4.235159 37App 4.368890 73Ap 4.368890 38App 4.380068 74Ap 4.380068 75Ap 4.749292 76Ap 5.070269 39App 5.115103 77Ap 5.115103 40App 5.363948 78Ap 5.363948 79Ap 5.725897 80Ap 5.761797 81Ap 22.871374 82Ap 23.223003 83Ap 24.453794 84Ap 24.620469 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88922804351662 => Energetics <= Nuclear Repulsion Energy = 63.3343654817745900 One-Electron Energy = -327.1077411866779130 Two-Electron Energy = 112.8841476613867201 Total Energy = -150.8892280435166242 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0003 Y: 0.0002 Z: 0.0000 Dipole Moment: [e a0] X: -0.0003 Y: 0.0002 Z: 0.0000 Total: 0.0003 Dipole Moment: [D] X: -0.0007 Y: 0.0004 Z: 0.0000 Total: 0.0008 *** tstop() called on node20 at Tue May 2 13:58:17 2023 Module time: user time = 112.00 seconds = 1.87 minutes system time = 2.91 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 57748.13 seconds = 962.47 minutes system time = 2949.99 seconds = 49.17 minutes total time = 3425 seconds = 57.08 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14266927 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 13:58:20 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.33436548177459 SCF energy = -150.88922804351662 One-electron energy = -327.10774119199897 Two-electron energy = 112.88414766670765 Reference energy = -150.88922804351674 *** tstop() called on node20 at Tue May 2 13:58:35 2023 Module time: user time = 124.32 seconds = 2.07 minutes system time = 7.02 seconds = 0.12 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 57879.62 seconds = 964.66 minutes system time = 2957.65 seconds = 49.29 minutes total time = 3443 seconds = 57.38 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334365481774590 SCF energy (wfn) = -150.889228043516624 Reference energy (file100) = -150.889228043516738 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189666472240408 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018966647224041 0.000e+00 0.000000 0.000000 0.000000 0.808601 1 -0.376699934180617 1.257e+00 0.045522 0.136903 0.136903 0.391010 2 -0.762406264745173 1.655e+00 0.023520 0.076005 0.076005 0.345305 3 -0.757495608403269 3.875e-01 0.027257 0.078722 0.078722 0.402555 4 -0.779061127710877 3.389e-01 0.027967 0.083000 0.083000 0.520754 5 -0.813484361866775 2.155e-01 0.030890 0.090141 0.090141 0.664982 6 -0.817521768459215 6.363e-02 0.032267 0.096150 0.096150 0.673621 7 -0.823702693553576 6.186e-02 0.033306 0.100629 0.100629 0.697354 8 -0.832617005558592 4.651e-02 0.034631 0.104891 0.104891 0.732962 9 -0.834754381506160 8.167e-03 0.034860 0.105650 0.105650 0.739339 10 -0.833849289791380 5.271e-03 0.034612 0.104166 0.104166 0.732385 11 -0.834143222216822 2.427e-03 0.034725 0.104691 0.104691 0.733830 12 -0.834515162618750 2.417e-03 0.034782 0.104801 0.104801 0.735350 13 -0.834866031283160 1.234e-03 0.034789 0.104824 0.104824 0.735927 14 -0.834807329727289 7.074e-04 0.034799 0.104769 0.104769 0.735694 15 -0.834734725961936 2.806e-04 0.034799 0.104748 0.104748 0.735480 16 -0.834753413438519 1.571e-04 0.034804 0.104772 0.104772 0.735537 17 -0.834761485112780 9.250e-05 0.034807 0.104786 0.104786 0.735565 18 -0.834766291511021 4.527e-05 0.034811 0.104803 0.104803 0.735585 19 -0.834770202609923 2.882e-05 0.034813 0.104816 0.104816 0.735605 20 -0.834770120219494 1.828e-05 0.034814 0.104818 0.104818 0.735606 21 -0.834771506678095 1.214e-05 0.034814 0.104819 0.104819 0.735612 22 -0.834770001010345 1.642e-05 0.034814 0.104818 0.104818 0.735607 23 -0.834769601171745 1.207e-05 0.034813 0.104818 0.104818 0.735606 24 -0.834769330690285 9.444e-06 0.034814 0.104819 0.104819 0.735604 25 -0.834769072878106 4.428e-06 0.034814 0.104819 0.104819 0.735604 26 -0.834769430465422 3.608e-06 0.034814 0.104819 0.104819 0.735604 27 -0.834769646215925 2.226e-06 0.034814 0.104819 0.104819 0.735605 28 -0.834769723271937 1.040e-06 0.034814 0.104819 0.104819 0.735605 29 -0.834769718418391 5.934e-07 0.034814 0.104819 0.104819 0.735605 30 -0.834769666500840 4.333e-07 0.034814 0.104819 0.104819 0.735605 31 -0.834769665050733 3.263e-07 0.034814 0.104819 0.104819 0.735605 32 -0.834769638139260 2.373e-07 0.034814 0.104819 0.104819 0.735605 33 -0.834769665674559 1.473e-07 0.034814 0.104819 0.104819 0.735605 34 -0.834769668023148 8.056e-08 0.034814 0.104819 0.104819 0.735605 35 -0.834769674636835 3.170e-08 0.034814 0.104819 0.104819 0.735605 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986314715 8 10 -0.0703043224 8 2 0.0441078830 11 77 0.0434248120 9 9 -0.0434246470 8 13 0.0412866032 4 0 -0.0343711086 10 74 -0.0299715774 7 1 0.0299715473 8 5 0.0234558160 Largest TIjAb Amplitudes: 8 8 0 0 -0.6635272574 9 9 1 1 -0.1295280626 11 11 74 74 -0.1295279300 8 11 74 0 -0.1221131803 11 8 0 74 -0.1221131803 8 9 1 0 0.1221131673 9 8 0 1 0.1221131673 8 11 0 74 -0.0917943863 11 8 74 0 -0.0917943863 8 9 0 1 0.0917943469 SCF energy (wfn) = -150.889228043516624 Reference energy (file100) = -150.889228043516738 Opposite-spin MP2 correlation energy = -0.776915580423327 Same-spin MP2 correlation energy = -0.242051066800714 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018966647224041 * MP2 total energy = -151.908194690740771 Opposite-spin CCSD correlation energy = -0.720780423995574 Same-spin CCSD correlation energy = -0.113989250641316 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834769674636835 * CCSD total energy = -151.723997718153583 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334365481774590 Reference (wfn) = 0 SCF energy (wfn) = -150.889228043516624 Reference energy (CC_INFO) = -150.889228043516738 CCSD energy (CC_INFO) = -0.834769674636835 Total CCSD energy (CC_INFO) = -151.723997718153583 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835994365380431 8.672e-08 1 -0.619830829223107 2.387e-01 2 -0.655809504877786 7.670e-02 3 -0.647120559433035 3.096e-02 4 -0.648611500681175 1.958e-02 5 -0.650707577281703 1.109e-02 6 -0.651554136039973 5.590e-03 7 -0.651624287244523 2.613e-03 8 -0.651511978246424 1.713e-03 9 -0.651366973734349 1.168e-03 10 -0.651306384701632 6.135e-04 11 -0.651225624683694 3.272e-04 12 -0.651229916142765 1.603e-04 13 -0.651202591566280 7.893e-05 14 -0.651201134592643 4.726e-05 15 -0.651196250383639 3.188e-05 16 -0.651192406266596 2.426e-05 17 -0.651191372762681 1.777e-05 18 -0.651190758882142 1.420e-05 19 -0.651190597057222 1.271e-05 20 -0.651190624701019 1.168e-05 21 -0.651190203169023 1.029e-05 22 -0.651190539926489 7.783e-06 23 -0.651190215010912 4.932e-06 24 -0.651190327395822 3.033e-06 25 -0.651190360087478 2.008e-06 26 -0.651190378690498 1.477e-06 27 -0.651190455118447 9.442e-07 28 -0.651190471228252 4.427e-07 29 -0.651190471856204 2.208e-07 30 -0.651190483109536 1.198e-07 31 -0.651190478489481 8.931e-08 Largest LIA Amplitudes: 6 0 -0.1019306441 8 10 -0.0506165904 4 0 -0.0383015285 8 13 0.0306633538 8 2 0.0250126291 11 77 0.0227216011 9 9 -0.0227214832 11 75 0.0199774578 9 4 0.0199773304 10 74 -0.0145565169 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748617299 11 11 74 74 -0.1421075038 9 9 1 1 -0.1421067886 8 11 74 0 -0.1333915944 11 8 0 74 -0.1333915944 8 9 1 0 0.1333909405 9 8 0 1 0.1333909405 9 11 1 74 0.0697359981 11 9 74 1 0.0697359981 9 11 74 1 0.0602679856 Iterations converged. Overlap = 0.26701139502 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334365481774590 SCF energy (wfn) = -150.889228043516624 Reference energy (file100) = -150.889228043516738 CCSD energy (CC_INFO) = -0.834769674636835 Total CCSD energy (CC_INFO) = -151.723997718153583 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306398173151365 Kinetic energy (corr) = 0.963389108720782 Kinetic energy (total) = 151.269787281872141 -V/T (ref) = 2.003877611847860 -V/T (corr) = 1.866492746368358 -V/T (total) = 2.003002651384939 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.221051545811 0.000000000000 C 0.046605421093 -1.221134454848 0.000000000000 C 0.138149902704 -3.693895366833 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005226000316 0.137253247323 0.000000000000 2 0.007823294207 -0.203620431777 0.000000000000 3 -0.007707767939 0.203489536056 0.000000000000 4 0.005110474047 -0.137122351609 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 12 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 0.000000000000 12.000000000000 C 0.024122437507 -0.646736613899 0.000000000000 12.000000000000 C 0.073645869396 -1.954185157498 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 20904267.52805 B = 0.16551 C = 0.16551 [cm^-1] Rotational constants: A = 626694174492.39661 B = 4961.84994 C = 4961.84990 [MHz] Nuclear repulsion = 63.340652467567068 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7114826809E-05. Reciprocal condition number of the overlap matrix is 2.6455961157E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71917449799145 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79522389052624 -1.07605e+00 4.25507e-03 DIIS @RHF iter 2: -150.78867924010453 6.54465e-03 4.79777e-03 DIIS @RHF iter 3: -150.88788992947906 -9.92107e-02 4.71559e-04 DIIS @RHF iter 4: -150.88563681955466 2.25311e-03 8.92001e-04 DIIS @RHF iter 5: -150.88934523883839 -3.70842e-03 2.85586e-04 DIIS @RHF iter 6: -150.89037120035104 -1.02596e-03 1.26605e-04 DIIS @RHF iter 7: -150.89038694467496 -1.57443e-05 1.27853e-04 DIIS @RHF iter 8: -150.88966056150181 7.26383e-04 1.26771e-05 DIIS @RHF iter 9: -150.88966151950160 -9.58000e-07 3.13674e-06 DIIS @RHF iter 10: -150.88966168300558 -1.63504e-07 1.51662e-06 DIIS @RHF iter 11: -150.88966171610804 -3.31025e-08 1.57512e-06 DIIS @RHF iter 12: -150.88966173210977 -1.60017e-08 1.72343e-06 DIIS @RHF iter 13: -150.88966173881184 -6.70207e-09 1.84578e-06 DIIS @RHF iter 14: -150.88966169425862 4.45532e-08 6.85502e-07 DIIS @RHF iter 15: -150.88966168767033 6.58829e-09 9.29933e-08 DIIS @RHF iter 16: -150.88966168784324 -1.72918e-10 6.48270e-08 DIIS @RHF iter 17: -150.88966168790517 -6.19309e-11 5.77404e-08 DIIS @RHF iter 18: -150.88966168789742 7.75913e-12 1.56025e-08 DIIS @RHF iter 19: -150.88966168790265 -5.22959e-12 9.06711e-09 DIIS @RHF iter 20: -150.88966168790500 -2.35900e-12 9.74330e-09 DIIS @RHF iter 21: -150.88966168790427 7.38964e-13 7.78187e-09 DIIS @RHF iter 22: -150.88966168791501 -1.07434e-11 7.17685e-09 DIIS @RHF iter 23: -150.88966168793633 -2.13163e-11 4.90740e-09 DIIS @RHF iter 24: -150.88966168793718 -8.52651e-13 5.71396e-10 DIIS @RHF iter 25: -150.88966168793701 1.70530e-13 3.46847e-10 DIIS @RHF iter 26: -150.88966168793732 -3.12639e-13 2.09214e-10 DIIS @RHF iter 27: -150.88966168793732 0.00000e+00 1.30045e-10 DIIS @RHF iter 28: -150.88966168793738 -5.68434e-14 9.66642e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385195 2Ap -11.384834 3Ap -11.337278 4Ap -11.335504 5Ap -1.130605 6Ap -1.012425 7Ap -0.869007 8Ap -0.527115 1App -0.527115 9Ap -0.401011 2App -0.379726 10Ap -0.379726 Virtual: 11Ap -0.254883 12Ap 0.043441 3App 0.043441 13Ap 0.198241 14Ap 0.200788 4App 0.250417 15Ap 0.250417 16Ap 0.276961 17Ap 0.279607 18Ap 0.306664 5App 0.306664 19Ap 0.383118 6App 0.392985 20Ap 0.392985 21Ap 0.438294 7App 0.438778 22Ap 0.438780 23Ap 0.559429 8App 0.559429 24Ap 0.626770 25Ap 0.673777 9App 0.673777 26Ap 0.681860 27Ap 0.692423 10App 0.782416 28Ap 0.782416 29Ap 0.875461 30Ap 0.940997 11App 0.940997 31Ap 0.968443 12App 0.968443 32Ap 1.022436 33Ap 1.061643 13App 1.188359 34Ap 1.188359 35Ap 1.253789 14App 1.253789 36Ap 1.348434 37Ap 1.430500 15App 1.486864 38Ap 1.486865 39Ap 1.616446 40Ap 1.654141 16App 1.654141 41Ap 1.678315 42Ap 1.694166 17App 1.694166 43Ap 1.833431 44Ap 1.882740 18App 1.882740 45Ap 1.883784 19App 1.883788 46Ap 1.892802 47Ap 2.110073 20App 2.168961 48Ap 2.168962 49Ap 2.431950 21App 2.614127 50Ap 2.614127 22App 2.698935 51Ap 2.698935 52Ap 2.724577 23App 2.848336 53Ap 2.848336 54Ap 2.934994 24App 2.934994 55Ap 2.938942 56Ap 3.015180 25App 3.015180 57Ap 3.052143 26App 3.052143 27App 3.079412 58Ap 3.079412 28App 3.185338 59Ap 3.185338 29App 3.254401 60Ap 3.254401 30App 3.267360 61Ap 3.267360 62Ap 3.274905 31App 3.274905 63Ap 3.276049 32App 3.282795 64Ap 3.282795 65Ap 3.462413 33App 3.462413 66Ap 3.491023 67Ap 3.605930 34App 3.676298 68Ap 3.676298 35App 3.700292 69Ap 3.700293 70Ap 3.798705 36App 3.798706 71Ap 3.808054 72Ap 4.236578 73Ap 4.369643 37App 4.369643 74Ap 4.380247 38App 4.380247 75Ap 4.749980 76Ap 5.069506 39App 5.115594 77Ap 5.115595 40App 5.364059 78Ap 5.364059 79Ap 5.726412 80Ap 5.761517 81Ap 22.872510 82Ap 23.224073 83Ap 24.454445 84Ap 24.622143 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88966168793738 => Energetics <= Nuclear Repulsion Energy = 63.3406524675670681 One-Electron Energy = -327.1215482478398258 Two-Electron Energy = 112.8912340923353952 Total Energy = -150.8896616879373767 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0016 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0016 Z: 0.0000 Total: 0.0016 Dipole Moment: [D] X: 0.0000 Y: 0.0041 Z: 0.0000 Total: 0.0041 *** tstop() called on node20 at Tue May 2 14:00:54 2023 Module time: user time = 122.95 seconds = 2.05 minutes system time = 2.87 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 60509.37 seconds = 1008.49 minutes system time = 3087.76 seconds = 51.46 minutes total time = 3582 seconds = 59.70 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14267586 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 14:00:57 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.34065246756707 SCF energy = -150.88966168793738 One-electron energy = -327.12154824560355 Two-electron energy = 112.89123409009932 Reference energy = -150.88966168793718 *** tstop() called on node20 at Tue May 2 14:01:11 2023 Module time: user time = 119.57 seconds = 1.99 minutes system time = 6.88 seconds = 0.11 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 60633.69 seconds = 1010.56 minutes system time = 3095.25 seconds = 51.59 minutes total time = 3599 seconds = 59.98 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.340652467567068 SCF energy (wfn) = -150.889661687937377 Reference energy (file100) = -150.889661687937178 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0186273863851831 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018627386385183 0.000e+00 0.000000 0.000000 0.000000 0.808773 1 -0.377134228298328 1.257e+00 0.045478 0.136936 0.136936 0.390353 2 -0.762277545320306 1.653e+00 0.023506 0.076028 0.076028 0.345422 3 -0.757416611690395 3.874e-01 0.027232 0.078770 0.078770 0.402666 4 -0.778878383775995 3.389e-01 0.027942 0.083032 0.083032 0.520256 5 -0.812082547747894 2.163e-01 0.030784 0.091679 0.091679 0.659986 6 -0.816822346419518 7.467e-02 0.031704 0.095654 0.095654 0.675385 7 -0.820004534106572 6.737e-02 0.032696 0.096947 0.096947 0.683160 8 -0.832477342441147 5.276e-02 0.034600 0.104783 0.104783 0.732895 9 -0.834643320566241 7.789e-03 0.034825 0.105546 0.105546 0.739483 10 -0.833744452357845 5.284e-03 0.034580 0.104077 0.104077 0.732477 11 -0.834026168289498 2.438e-03 0.034694 0.104597 0.104597 0.733914 12 -0.834450129487361 2.469e-03 0.034756 0.104733 0.104733 0.735616 13 -0.834762535417121 1.137e-03 0.034759 0.104742 0.104742 0.736050 14 -0.834700545201278 6.946e-04 0.034768 0.104681 0.104681 0.735801 15 -0.834636464275042 2.635e-04 0.034768 0.104657 0.104657 0.735622 16 -0.834641973403896 2.751e-04 0.034771 0.104678 0.104678 0.735643 17 -0.834660701466149 1.276e-04 0.034777 0.104701 0.104701 0.735702 18 -0.834665998780014 3.847e-05 0.034782 0.104721 0.104721 0.735726 19 -0.834670815252305 2.591e-05 0.034783 0.104734 0.104734 0.735747 20 -0.834671241589928 1.641e-05 0.034784 0.104736 0.104736 0.735749 21 -0.834670894834754 1.108e-05 0.034784 0.104736 0.104736 0.735750 22 -0.834670750245124 1.398e-05 0.034784 0.104737 0.104737 0.735750 23 -0.834669727346117 1.186e-05 0.034784 0.104736 0.104736 0.735747 24 -0.834669134568003 8.741e-06 0.034784 0.104737 0.104737 0.735745 25 -0.834669080641223 4.342e-06 0.034784 0.104737 0.104737 0.735745 26 -0.834669232352893 2.730e-06 0.034784 0.104737 0.104737 0.735745 27 -0.834669301517234 2.242e-06 0.034784 0.104737 0.104737 0.735745 28 -0.834669208010581 1.346e-06 0.034784 0.104737 0.104737 0.735745 29 -0.834669314780246 9.989e-07 0.034784 0.104737 0.104737 0.735745 30 -0.834669357842645 4.281e-07 0.034784 0.104737 0.104737 0.735745 31 -0.834669364697137 2.366e-07 0.034784 0.104737 0.104737 0.735745 32 -0.834669363091448 1.079e-07 0.034784 0.104737 0.104737 0.735745 33 -0.834669368956422 1.035e-07 0.034784 0.104737 0.104737 0.735745 34 -0.834669369526308 5.557e-08 0.034784 0.104737 0.104737 0.735745 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0985128118 8 10 -0.0705061005 8 2 0.0441548271 11 77 0.0433263299 9 9 0.0433262493 8 13 0.0413384073 4 0 -0.0343931887 10 74 -0.0298983749 7 1 -0.0298983576 8 5 0.0235004005 Largest TIjAb Amplitudes: 8 8 0 0 -0.6638654437 9 9 1 1 -0.1292746629 11 11 74 74 -0.1292745614 8 11 74 0 -0.1219702589 11 8 0 74 -0.1219702589 8 9 1 0 -0.1219702551 9 8 0 1 -0.1219702551 8 11 0 74 -0.0916621673 11 8 74 0 -0.0916621673 8 9 0 1 -0.0916621419 SCF energy (wfn) = -150.889661687937377 Reference energy (file100) = -150.889661687937178 Opposite-spin MP2 correlation energy = -0.776750562225450 Same-spin MP2 correlation energy = -0.241876824159733 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018627386385183 * MP2 total energy = -151.908289074322369 Opposite-spin CCSD correlation energy = -0.720690534124855 Same-spin CCSD correlation energy = -0.113978835401418 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834669369526308 * CCSD total energy = -151.724331057463473 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.340652467567068 Reference (wfn) = 0 SCF energy (wfn) = -150.889661687937377 Reference energy (CC_INFO) = -150.889661687937178 CCSD energy (CC_INFO) = -0.834669369526308 Total CCSD energy (CC_INFO) = -151.724331057463473 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835893992825741 8.931e-08 1 -0.619871109160536 2.386e-01 2 -0.655800121303950 7.664e-02 3 -0.647123383688519 3.094e-02 4 -0.648620197389603 1.955e-02 5 -0.650715392490563 1.106e-02 6 -0.651562496825194 5.565e-03 7 -0.651634418434792 2.589e-03 8 -0.651525368822812 1.692e-03 9 -0.651384478869507 1.153e-03 10 -0.651325193988795 6.073e-04 11 -0.651245454621134 3.245e-04 12 -0.651249390359143 1.593e-04 13 -0.651222753127901 7.846e-05 14 -0.651220860093348 4.646e-05 15 -0.651216123796888 3.065e-05 16 -0.651212231225424 2.279e-05 17 -0.651211207007582 1.603e-05 18 -0.651210633928096 1.230e-05 19 -0.651210476601457 1.085e-05 20 -0.651210507550016 9.962e-06 21 -0.651210144866960 8.912e-06 22 -0.651210393412619 7.090e-06 23 -0.651210094349884 4.851e-06 24 -0.651210169179229 3.196e-06 25 -0.651210206211642 2.202e-06 26 -0.651210219100527 1.613e-06 27 -0.651210298175883 1.001e-06 28 -0.651210311995430 4.463e-07 29 -0.651210310639189 2.157e-07 30 -0.651210322297670 1.048e-07 31 -0.651210318081053 6.972e-08 Largest LIA Amplitudes: 6 0 -0.1017638893 8 10 -0.0507460346 4 0 -0.0383001275 8 13 0.0306872030 8 2 0.0250409026 11 77 0.0226529256 9 9 0.0226528602 11 75 0.0199015609 9 4 -0.0199014684 10 74 -0.0145064116 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748745562 11 11 74 74 -0.1417924880 9 9 1 1 -0.1417919832 8 11 74 0 -0.1331197265 11 8 0 74 -0.1331197265 8 9 1 0 -0.1331192626 9 8 0 1 -0.1331192626 9 11 1 74 -0.0696310655 11 9 74 1 -0.0696310655 9 11 74 1 -0.0600732086 Iterations converged. Overlap = 0.26748404596 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.340652467567068 SCF energy (wfn) = -150.889661687937377 Reference energy (file100) = -150.889661687937178 CCSD energy (CC_INFO) = -0.834669369526308 Total CCSD energy (CC_INFO) = -151.724331057463473 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.307889443164981 Kinetic energy (corr) = 0.963233546791942 Kinetic energy (total) = 151.271122989956922 -V/T (ref) = 2.003870536981974 -V/T (corr) = 1.866528550948191 -V/T (total) = 2.002995998565679 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.221051545811 0.000000000000 C 0.045584800367 -1.222155075574 0.000000000000 C 0.139170523430 -3.692874746106 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005140730316 0.137397923490 0.000000000000 2 0.007529583453 -0.203252775196 0.000000000000 3 -0.007510172370 0.201953465047 0.000000000000 4 0.005121319234 -0.136098613342 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 13 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 0.000000000000 12.000000000000 C 0.024122437507 -0.645656435441 0.000000000000 12.000000000000 C 0.073645869396 -1.955265335956 0.000000000000 12.000000000000 Running in cs symmetry. Rotational constants: A = 32048950.75968 B = 0.16545 C = 0.16545 [cm^-1] Rotational constants: A = 960803372456.61377 B = 4960.19790 C = 4960.19788 [MHz] Nuclear repulsion = 63.327619309741095 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107843 shell quartets total. Whereas there are 490545 unique shell quartets. 125.84 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7104473938E-05. Reciprocal condition number of the overlap matrix is 2.6441825463E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 84 84 A" 40 40 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71799553682848 -1.49718e+02 0.00000e+00 @RHF iter 1: -150.79396685920747 -1.07597e+00 4.26154e-03 DIIS @RHF iter 2: -150.78697930930537 6.98755e-03 4.81606e-03 DIIS @RHF iter 3: -150.88706242705211 -1.00083e-01 4.53138e-04 DIIS @RHF iter 4: -150.88563933819938 1.42309e-03 7.82275e-04 DIIS @RHF iter 5: -150.88831308549555 -2.67375e-03 3.18461e-04 DIIS @RHF iter 6: -150.88932660738476 -1.01352e-03 1.14444e-04 DIIS @RHF iter 7: -150.88950888546853 -1.82278e-04 1.29483e-04 DIIS @RHF iter 8: -150.88875663228757 7.52253e-04 1.21196e-05 DIIS @RHF iter 9: -150.88875749953274 -8.67245e-07 2.99958e-06 DIIS @RHF iter 10: -150.88875765189914 -1.52366e-07 1.40867e-06 DIIS @RHF iter 11: -150.88875768125308 -2.93539e-08 1.41672e-06 DIIS @RHF iter 12: -150.88875769445815 -1.32051e-08 1.54601e-06 DIIS @RHF iter 13: -150.88875770157935 -7.12120e-09 1.69128e-06 DIIS @RHF iter 14: -150.88875766318148 3.83979e-08 5.93732e-07 DIIS @RHF iter 15: -150.88875765862429 4.55719e-09 7.90578e-08 DIIS @RHF iter 16: -150.88875765876131 -1.37021e-10 3.42330e-08 DIIS @RHF iter 17: -150.88875765879885 -3.75451e-11 1.99630e-08 DIIS @RHF iter 18: -150.88875765879982 -9.66338e-13 1.39563e-08 DIIS @RHF iter 19: -150.88875765880007 -2.55795e-13 5.75339e-09 DIIS @RHF iter 20: -150.88875765879902 1.05160e-12 4.74049e-09 DIIS @RHF iter 21: -150.88875765879911 -8.52651e-14 2.32164e-09 DIIS @RHF iter 22: -150.88875765879993 -8.24230e-13 2.17579e-09 DIIS @RHF iter 23: -150.88875765880115 -1.22213e-12 1.50110e-09 DIIS @RHF iter 24: -150.88875765880186 -7.10543e-13 8.25389e-10 DIIS @RHF iter 25: -150.88875765880212 -2.55795e-13 2.85309e-10 DIIS @RHF iter 26: -150.88875765880221 -8.52651e-14 1.68426e-10 DIIS @RHF iter 27: -150.88875765880221 0.00000e+00 1.17340e-10 DIIS @RHF iter 28: -150.88875765880201 1.98952e-13 9.07035e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.385484 2Ap -11.385175 3Ap -11.337445 4Ap -11.335674 5Ap -1.130763 6Ap -1.012002 7Ap -0.869151 8Ap -0.527148 1App -0.527148 9Ap -0.401170 2App -0.379379 10Ap -0.379379 Virtual: 11Ap -0.254973 12Ap 0.042978 3App 0.042978 13Ap 0.198288 14Ap 0.200735 4App 0.250411 15Ap 0.250411 16Ap 0.276858 17Ap 0.279563 18Ap 0.306709 5App 0.306709 19Ap 0.383102 6App 0.392834 20Ap 0.392834 21Ap 0.438503 7App 0.438612 22Ap 0.438617 23Ap 0.559424 8App 0.559424 24Ap 0.626752 25Ap 0.673739 9App 0.673739 26Ap 0.681673 27Ap 0.691795 10App 0.782422 28Ap 0.782422 29Ap 0.874908 30Ap 0.940802 11App 0.940802 31Ap 0.968235 12App 0.968235 32Ap 1.022439 33Ap 1.062071 13App 1.188139 34Ap 1.188139 14App 1.253676 35Ap 1.253676 36Ap 1.348327 37Ap 1.430352 15App 1.486686 38Ap 1.486686 39Ap 1.615454 40Ap 1.654150 16App 1.654151 41Ap 1.679248 42Ap 1.693874 17App 1.693874 43Ap 1.832455 44Ap 1.882950 18App 1.882950 45Ap 1.883525 19App 1.883528 46Ap 1.891710 47Ap 2.109902 20App 2.168978 48Ap 2.168979 49Ap 2.433123 21App 2.613923 50Ap 2.613923 22App 2.698886 51Ap 2.698886 52Ap 2.724461 23App 2.848654 53Ap 2.848654 54Ap 2.934954 24App 2.934954 55Ap 2.938772 56Ap 3.015069 25App 3.015069 57Ap 3.051560 26App 3.051560 27App 3.079184 58Ap 3.079184 28App 3.185569 59Ap 3.185569 29App 3.254099 60Ap 3.254099 30App 3.267205 61Ap 3.267205 62Ap 3.274599 31App 3.274599 63Ap 3.275184 32App 3.282674 64Ap 3.282674 33App 3.462240 65Ap 3.462240 66Ap 3.487188 67Ap 3.606655 34App 3.675268 68Ap 3.675268 35App 3.699582 69Ap 3.699583 70Ap 3.798834 36App 3.798834 71Ap 3.808116 72Ap 4.233636 73Ap 4.368092 37App 4.368092 74Ap 4.379862 38App 4.379862 75Ap 4.748560 76Ap 5.071099 39App 5.114575 77Ap 5.114575 40App 5.363827 78Ap 5.363828 79Ap 5.725343 80Ap 5.762111 81Ap 22.870143 82Ap 23.221864 83Ap 24.453073 84Ap 24.618684 Final Occupation by Irrep: Ap App DOCC [ 10, 2 ] @RHF Final Energy: -150.88875765880201 => Energetics <= Nuclear Repulsion Energy = 63.3276193097410953 One-Electron Energy = -327.0929133169192369 Two-Electron Energy = 112.8765363483761064 Total Energy = -150.8887576588020067 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0001 Y: -0.0014 Z: 0.0000 Dipole Moment: [e a0] X: 0.0001 Y: -0.0014 Z: 0.0000 Total: 0.0014 Dipole Moment: [D] X: 0.0003 Y: -0.0035 Z: 0.0000 Total: 0.0035 *** tstop() called on node20 at Tue May 2 14:03:31 2023 Module time: user time = 108.16 seconds = 1.80 minutes system time = 2.82 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 63280.11 seconds = 1054.67 minutes system time = 3228.38 seconds = 53.81 minutes total time = 3739 seconds = 62.32 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 84 40 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14266596 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 14:03:34 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 84 0 10 0 74 0 App 40 0 2 0 38 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47.886 (MW) / 383.091 (MB) Size of irrep 1 of integrals: 31.629 (MW) / 253.035 (MB) Total: 79.516 (MW) / 636.126 (MB) Size of irrep 0 of integrals: 5.647 (MW) / 45.174 (MB) Size of irrep 1 of integrals: 2.969 (MW) / 23.756 (MB) Total: 8.616 (MW) / 68.930 (MB) Size of irrep 0 of tijab amplitudes: 0.720 (MW) / 5.757 (MB) Size of irrep 1 of tijab amplitudes: 0.225 (MW) / 1.800 (MB) Total: 0.945 (MW) / 7.557 (MB) Nuclear Rep. energy = 63.32761930974110 SCF energy = -150.88875765880201 One-electron energy = -327.09291331648603 Two-electron energy = 112.87653634794300 Reference energy = -150.88875765880195 *** tstop() called on node20 at Tue May 2 14:03:46 2023 Module time: user time = 115.81 seconds = 1.93 minutes system time = 6.78 seconds = 0.11 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 63403.05 seconds = 1056.72 minutes system time = 3235.81 seconds = 53.93 minutes total time = 3754 seconds = 62.57 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.327619309741095 SCF energy (wfn) = -150.888757658802007 Reference energy (file100) = -150.888757658801950 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0193324815810763 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.019332481581076 0.000e+00 0.000000 0.000000 0.000000 0.808414 1 -0.376228356142545 1.258e+00 0.045574 0.136940 0.136940 0.391719 2 -0.762542320924316 1.657e+00 0.023536 0.075981 0.075981 0.345176 3 -0.757581759780078 3.877e-01 0.027285 0.078702 0.078702 0.402431 4 -0.779095303857570 3.390e-01 0.027993 0.082975 0.082975 0.520451 5 -0.812625516672915 2.158e-01 0.030858 0.091296 0.091296 0.661241 6 -0.816982844735363 7.177e-02 0.031818 0.096230 0.096230 0.674625 7 -0.820061039586424 6.922e-02 0.032739 0.096877 0.096877 0.682305 8 -0.832615326756595 5.339e-02 0.034661 0.104997 0.104997 0.732358 9 -0.834886632034401 8.099e-03 0.034896 0.105812 0.105812 0.739398 10 -0.833953290464423 5.426e-03 0.034642 0.104287 0.104287 0.732173 11 -0.834220319194820 2.411e-03 0.034756 0.104806 0.104806 0.733585 12 -0.834684853083850 2.506e-03 0.034821 0.104956 0.104956 0.735430 13 -0.834966943497397 1.068e-03 0.034821 0.104948 0.104948 0.735740 14 -0.834908991543293 6.886e-04 0.034830 0.104890 0.104890 0.735508 15 -0.834843652892344 2.618e-04 0.034830 0.104866 0.104866 0.735328 16 -0.834850117383620 2.593e-04 0.034834 0.104886 0.104886 0.735351 17 -0.834869004235416 1.338e-04 0.034839 0.104910 0.104910 0.735410 18 -0.834874337975570 3.795e-05 0.034844 0.104930 0.104930 0.735434 19 -0.834879835864036 2.543e-05 0.034846 0.104943 0.104943 0.735457 20 -0.834879941396398 1.506e-05 0.034846 0.104945 0.104945 0.735459 21 -0.834879647030992 1.045e-05 0.034846 0.104945 0.104945 0.735460 22 -0.834879075956153 1.256e-05 0.034846 0.104946 0.104946 0.735458 23 -0.834878310265175 9.948e-06 0.034846 0.104945 0.104945 0.735456 24 -0.834877723277595 7.822e-06 0.034846 0.104946 0.104946 0.735454 25 -0.834877629459578 3.911e-06 0.034846 0.104945 0.104945 0.735453 26 -0.834877889850101 3.288e-06 0.034846 0.104946 0.104946 0.735454 27 -0.834877962175224 1.761e-06 0.034846 0.104946 0.104946 0.735455 28 -0.834877925098579 8.079e-07 0.034846 0.104946 0.104946 0.735454 29 -0.834877947996825 3.990e-07 0.034846 0.104945 0.104945 0.735454 30 -0.834877925203638 1.521e-07 0.034846 0.104945 0.104945 0.735454 31 -0.834877929110652 8.457e-08 0.034846 0.104945 0.104945 0.735454 32 -0.834877916256336 7.663e-08 0.034846 0.104945 0.104945 0.735454 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0987596770 8 10 -0.0693055066 8 2 0.0440485940 11 77 0.0435311171 9 9 0.0435310587 8 13 0.0412296826 4 0 -0.0343469912 10 74 -0.0300504347 7 1 -0.0300504226 8 5 0.0233882758 Largest TIjAb Amplitudes: 8 8 0 0 -0.6631617628 9 9 1 1 -0.1298019150 11 11 74 74 -0.1298018407 8 11 74 0 -0.1222673911 11 8 0 74 -0.1222673911 8 9 1 0 -0.1222673878 9 8 0 1 -0.1222673878 8 11 0 74 -0.0919371860 11 8 74 0 -0.0919371860 8 9 0 1 -0.0919371668 SCF energy (wfn) = -150.888757658802007 Reference energy (file100) = -150.888757658801950 Opposite-spin MP2 correlation energy = -0.777093359007420 Same-spin MP2 correlation energy = -0.242239122573656 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.019332481581076 * MP2 total energy = -151.908090140383024 Opposite-spin CCSD correlation energy = -0.720877253538497 Same-spin CCSD correlation energy = -0.114000662717863 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834877916256336 * CCSD total energy = -151.723635575058296 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.327619309741095 Reference (wfn) = 0 SCF energy (wfn) = -150.888757658802007 Reference energy (CC_INFO) = -150.888757658801950 CCSD energy (CC_INFO) = -0.834877916256336 Total CCSD energy (CC_INFO) = -151.723635575058296 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.836102613180180 6.972e-08 1 -0.619785342428000 2.387e-01 2 -0.655819503154059 7.677e-02 3 -0.647117571416661 3.098e-02 4 -0.648601948020153 1.961e-02 5 -0.650699174381622 1.112e-02 6 -0.651545223834092 5.617e-03 7 -0.651613363236932 2.639e-03 8 -0.651497551541969 1.737e-03 9 -0.651348068774502 1.184e-03 10 -0.651286071397732 6.202e-04 11 -0.651204565554489 3.300e-04 12 -0.651208697941589 1.615e-04 13 -0.651181614181854 7.892e-05 14 -0.651179852367529 4.629e-05 15 -0.651175094268209 3.008e-05 16 -0.651171228861260 2.204e-05 17 -0.651170205286547 1.502e-05 18 -0.651169617440761 1.111e-05 19 -0.651169452610879 9.657e-06 20 -0.651169449798972 8.845e-06 21 -0.651169101299444 8.000e-06 22 -0.651169269523751 6.586e-06 23 -0.651168978420024 4.772e-06 24 -0.651169052071895 3.330e-06 25 -0.651169101183574 2.391e-06 26 -0.651169133865693 1.764e-06 27 -0.651169227843254 1.078e-06 28 -0.651169238324235 4.724e-07 29 -0.651169233094166 2.247e-07 30 -0.651169241460976 1.047e-07 31 -0.651169236299031 6.585e-08 Largest LIA Amplitudes: 6 0 -0.1021114871 8 10 -0.0499137115 4 0 -0.0383029441 8 13 0.0306370757 8 2 0.0249767485 11 77 0.0227959070 9 9 0.0227958582 11 75 0.0200598699 9 4 -0.0200598009 10 74 -0.0146102673 Largest LIjAb Amplitudes: 8 8 0 0 -0.4748498544 11 11 74 74 -0.1424482570 9 9 1 1 -0.1424478812 8 11 74 0 -0.1336859461 11 8 0 74 -0.1336859461 8 9 1 0 -0.1336856007 9 8 0 1 -0.1336856007 9 11 1 74 -0.0698493968 11 9 74 1 -0.0698493968 9 11 74 1 -0.0604791199 Iterations converged. Overlap = 0.26650127254 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.327619309741095 SCF energy (wfn) = -150.888757658802007 Reference energy (file100) = -150.888757658801950 CCSD energy (CC_INFO) = -0.834877916256336 Total CCSD energy (CC_INFO) = -151.723635575058296 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.304809172279306 Kinetic energy (corr) = 0.963555014925116 Kinetic energy (total) = 151.268364187204412 -V/T (ref) = 2.003885095159220 -V/T (corr) = 1.866455888168690 -V/T (total) = 2.003009693337402 Molecular point group: cs Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 0.000000000000 C -0.045766441594 1.221051545811 0.000000000000 C 0.045584800367 -1.220113834122 0.000000000000 C 0.139170523430 -3.694915987559 0.000000000000 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005135417293 0.137103712458 0.000000000000 2 0.007576310718 -0.204038951670 0.000000000000 3 -0.007637468584 0.205149267150 0.000000000000 4 0.005196575159 -0.138214027940 0.000000000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 14 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 -0.000661471513 12.000000000000 C -0.024218557905 0.646152651097 0.000220490504 12.000000000000 C 0.024122437507 -0.646196524670 0.000220490504 12.000000000000 C 0.073645869396 -1.954725246727 0.000220490504 12.000000000000 Running in c1 symmetry. Rotational constants: A = 4885511.68277 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 146463955596.39301 B = 4961.02389 C = 4961.02378 [MHz] Nuclear repulsion = 63.334118881930635 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109729294E-05. Reciprocal condition number of the overlap matrix is 2.6449018046E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 124 124 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71858441144110 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79460426160131 -1.07602e+00 3.19490e-03 DIIS @RHF iter 2: -150.78796036699703 6.64389e-03 3.60464e-03 DIIS @RHF iter 3: -150.88775689255419 -9.97965e-02 3.01564e-04 DIIS @RHF iter 4: -150.88913231236049 -1.37542e-03 1.18800e-04 DIIS @RHF iter 5: -150.88953047491376 -3.98163e-04 2.33525e-04 DIIS @RHF iter 6: -150.89035269586461 -8.22221e-04 1.19345e-04 DIIS @RHF iter 7: -150.88974760171303 6.05094e-04 8.57440e-05 DIIS @RHF iter 8: -150.88920975937296 5.37842e-04 9.54598e-06 DIIS @RHF iter 9: -150.88921083812750 -1.07875e-06 2.22247e-06 DIIS @RHF iter 10: -150.88921098262216 -1.44495e-07 7.93779e-07 DIIS @RHF iter 11: -150.88921100558332 -2.29612e-08 2.62759e-07 DIIS @RHF iter 12: -150.88921100773206 -2.14874e-09 1.40654e-07 DIIS @RHF iter 13: -150.88921100815813 -4.26070e-10 1.57449e-07 DIIS @RHF iter 14: -150.88921100853503 -3.76900e-10 1.83128e-07 DIIS @RHF iter 15: -150.88921100805965 4.75382e-10 8.46438e-08 DIIS @RHF iter 16: -150.88921100804282 1.68257e-11 1.43537e-07 DIIS @RHF iter 17: -150.88921100777577 2.67050e-10 4.40943e-08 DIIS @RHF iter 18: -150.88921100784660 -7.08269e-11 5.18806e-08 DIIS @RHF iter 19: -150.88921100774405 1.02546e-10 3.92822e-08 DIIS @RHF iter 20: -150.88921100772117 2.28795e-11 1.92390e-08 DIIS @RHF iter 21: -150.88921100778140 -6.02256e-11 1.74961e-08 DIIS @RHF iter 22: -150.88921100789537 -1.13971e-10 1.48579e-08 DIIS @RHF iter 23: -150.88921100801591 -1.20536e-10 9.92843e-09 DIIS @RHF iter 24: -150.88921100808415 -6.82405e-11 3.86094e-09 DIIS @RHF iter 25: -150.88921100808554 -1.39266e-12 1.27576e-09 DIIS @RHF iter 26: -150.88921100808548 5.68434e-14 4.12357e-10 DIIS @RHF iter 27: -150.88921100808577 -2.84217e-13 4.97549e-10 DIIS @RHF iter 28: -150.88921100808554 2.27374e-13 1.96740e-10 DIIS @RHF iter 29: -150.88921100808579 -2.55795e-13 2.08826e-10 DIIS @RHF iter 30: -150.88921100808554 2.55795e-13 1.90682e-10 DIIS @RHF iter 31: -150.88921100808577 -2.27374e-13 1.73711e-10 DIIS @RHF iter 32: -150.88921100808557 1.98952e-13 1.41248e-10 DIIS @RHF iter 33: -150.88921100808562 -5.68434e-14 1.39578e-10 DIIS @RHF iter 34: -150.88921100808548 1.42109e-13 1.50468e-10 DIIS @RHF iter 35: -150.88921100808577 -2.84217e-13 1.19485e-10 DIIS @RHF iter 36: -150.88921100808545 3.12639e-13 8.91804e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.385190 2A -11.385154 3A -11.337337 4A -11.335614 5A -1.130683 6A -1.012214 7A -0.869080 8A -0.527131 9A -0.527131 10A -0.401091 11A -0.379552 12A -0.379552 Virtual: 13A -0.254928 14A 0.043210 15A 0.043210 16A 0.198265 17A 0.200761 18A 0.250414 19A 0.250414 20A 0.276912 21A 0.279583 22A 0.306687 23A 0.306687 24A 0.383110 25A 0.392909 26A 0.392909 27A 0.438399 28A 0.438695 29A 0.438699 30A 0.559426 31A 0.559426 32A 0.626762 33A 0.673758 34A 0.673758 35A 0.681767 36A 0.692108 37A 0.782419 38A 0.782419 39A 0.875183 40A 0.940899 41A 0.940900 42A 0.968339 43A 0.968339 44A 1.022438 45A 1.061856 46A 1.188249 47A 1.188249 48A 1.253732 49A 1.253732 50A 1.348382 51A 1.430426 52A 1.486775 53A 1.486776 54A 1.615948 55A 1.654146 56A 1.654146 57A 1.678781 58A 1.694020 59A 1.694020 60A 1.832940 61A 1.882844 62A 1.882845 63A 1.883653 64A 1.883658 65A 1.892262 66A 2.109987 67A 2.168969 68A 2.168971 69A 2.432537 70A 2.614025 71A 2.614025 72A 2.698911 73A 2.698911 74A 2.724518 75A 2.848495 76A 2.848495 77A 2.934974 78A 2.934974 79A 2.938857 80A 3.015124 81A 3.015125 82A 3.051851 83A 3.051851 84A 3.079298 85A 3.079298 86A 3.185453 87A 3.185454 88A 3.254248 89A 3.254248 90A 3.267281 91A 3.267281 92A 3.274754 93A 3.274754 94A 3.275619 95A 3.282735 96A 3.282735 97A 3.462327 98A 3.462327 99A 3.489113 100A 3.606287 101A 3.675781 102A 3.675781 103A 3.699938 104A 3.699940 105A 3.798769 106A 3.798770 107A 3.808087 108A 4.235104 109A 4.368860 110A 4.368861 111A 4.380061 112A 4.380061 113A 4.749265 114A 5.070299 115A 5.115084 116A 5.115084 117A 5.363943 118A 5.363944 119A 5.725877 120A 5.761808 121A 22.871329 122A 23.222961 123A 24.453768 124A 24.620403 Final Occupation by Irrep: A DOCC [ 12 ] @RHF Final Energy: -150.88921100808545 => Energetics <= Nuclear Repulsion Energy = 63.3341188819306353 One-Electron Energy = -327.1071996159490709 Two-Electron Energy = 112.8838697259329820 Total Energy = -150.8892110080854536 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: -0.0003 Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: -0.0003 Total: 0.0003 Dipole Moment: [D] X: 0.0001 Y: 0.0003 Z: -0.0007 Total: 0.0008 *** tstop() called on node20 at Tue May 2 14:06:05 2023 Module time: user time = 139.90 seconds = 2.33 minutes system time = 3.48 seconds = 0.06 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 66068.41 seconds = 1101.14 minutes system time = 3368.31 seconds = 56.14 minutes total time = 3893 seconds = 64.88 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 124 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 22687084 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 14:06:09 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 1 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 124 0 12 0 112 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 157.352 (MW) / 1258.815 (MB) Total: 157.352 (MW) / 1258.815 (MB) Size of irrep 0 of integrals: 16.859 (MW) / 134.873 (MB) Total: 16.859 (MW) / 134.873 (MB) Size of irrep 0 of tijab amplitudes: 1.806 (MW) / 14.451 (MB) Total: 1.806 (MW) / 14.451 (MB) Nuclear Rep. energy = 63.33411888193064 SCF energy = -150.88921100808545 One-electron energy = -327.10719960625084 Two-electron energy = 112.88386971623460 Reference energy = -150.88921100808562 *** tstop() called on node20 at Tue May 2 14:06:37 2023 Module time: user time = 146.86 seconds = 2.45 minutes system time = 16.66 seconds = 0.28 minutes total time = 28 seconds = 0.47 minutes Total time: user time = 66222.46 seconds = 1103.71 minutes system time = 3385.93 seconds = 56.43 minutes total time = 3925 seconds = 65.42 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334118881930635 SCF energy (wfn) = -150.889211008085454 Reference energy (file100) = -150.889211008085624 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189799173207230 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018979917320723 0.000e+00 0.000000 0.000000 0.000000 0.808594 1 -0.376682909731765 1.257e+00 0.045523 0.136903 0.136903 0.391036 2 -0.762411252396518 1.655e+00 0.023520 0.076004 0.076004 0.345301 3 -0.757498721906175 3.875e-01 0.027258 0.078720 0.078720 0.402551 4 -0.779065271504444 3.389e-01 0.027968 0.082999 0.082999 0.520758 5 -0.813495948943001 2.155e-01 0.030891 0.090127 0.090127 0.665010 6 -0.817537586849369 6.355e-02 0.032276 0.095919 0.095919 0.673578 7 -0.825689796082866 6.121e-02 0.033611 0.101908 0.101908 0.705279 8 -0.832701898194158 4.104e-02 0.034640 0.104967 0.104967 0.733280 9 -0.834756033010607 8.521e-03 0.034861 0.105654 0.105654 0.739282 10 -0.833857040221900 5.230e-03 0.034615 0.104179 0.104179 0.732410 11 -0.834158838960585 2.426e-03 0.034727 0.104702 0.104702 0.733861 12 -0.834505236991322 2.380e-03 0.034781 0.104800 0.104800 0.735292 13 -0.834873030925122 1.268e-03 0.034790 0.104831 0.104831 0.735935 14 -0.834813212789046 7.174e-04 0.034801 0.104776 0.104776 0.735697 15 -0.834739084169232 2.895e-04 0.034800 0.104754 0.104754 0.735476 16 -0.834758669759297 1.529e-04 0.034806 0.104779 0.104779 0.735536 17 -0.834766236157020 7.377e-05 0.034809 0.104793 0.104793 0.735563 18 -0.834770193193825 4.930e-05 0.034812 0.104807 0.104807 0.735579 19 -0.834773756295128 3.077e-05 0.034815 0.104821 0.104821 0.735599 20 -0.834773075838843 1.951e-05 0.034815 0.104824 0.104824 0.735598 21 -0.834775232490498 1.354e-05 0.034815 0.104824 0.104824 0.735606 22 -0.834773207410140 1.693e-05 0.034815 0.104823 0.104823 0.735600 23 -0.834773166539717 1.110e-05 0.034815 0.104824 0.104824 0.735599 24 -0.834772668049456 8.152e-06 0.034815 0.104824 0.104824 0.735598 25 -0.834772955050801 4.027e-06 0.034815 0.104824 0.104824 0.735598 26 -0.834773535272539 3.621e-06 0.034815 0.104825 0.104825 0.735599 27 -0.834773633559631 1.475e-06 0.034815 0.104825 0.104825 0.735600 28 -0.834773713183188 9.462e-07 0.034815 0.104824 0.104824 0.735600 29 -0.834773659767090 7.476e-07 0.034815 0.104824 0.104824 0.735600 30 -0.834773608757399 4.868e-07 0.034815 0.104824 0.104824 0.735600 31 -0.834773572681682 3.169e-07 0.034815 0.104824 0.104824 0.735599 32 -0.834773608592240 2.439e-07 0.034815 0.104824 0.104824 0.735599 33 -0.834773612131191 9.161e-08 0.034815 0.104824 0.104824 0.735600 34 -0.834773622768646 6.046e-08 0.034815 0.104824 0.104824 0.735600 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986361224 9 14 -0.0702330165 9 3 0.0441058850 9 19 0.0412845396 10 12 0.0363116338 11 13 0.0363115632 4 0 -0.0343702425 8 2 -0.0298679584 7 1 -0.0298679326 10 13 -0.0238225010 Largest TIjAb Amplitudes: 9 9 0 0 -0.6635140625 11 11 1 1 -0.1243200320 10 10 2 2 -0.1243198702 9 10 2 0 -0.1193582991 10 9 0 2 -0.1193582991 9 11 1 0 -0.1193582973 11 9 0 1 -0.1193582973 9 10 0 2 -0.0897244457 10 9 2 0 -0.0897244457 9 11 0 1 -0.0897244075 SCF energy (wfn) = -150.889211008085454 Reference energy (file100) = -150.889211008085624 Opposite-spin MP2 correlation energy = -0.776922026909446 Same-spin MP2 correlation energy = -0.242057890411277 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018979917320723 * MP2 total energy = -151.908190925406359 Opposite-spin CCSD correlation energy = -0.720783970256581 Same-spin CCSD correlation energy = -0.113989652512055 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834773622768646 * CCSD total energy = -151.723984630854261 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334118881930635 Reference (wfn) = 0 SCF energy (wfn) = -150.889211008085454 Reference energy (CC_INFO) = -150.889211008085624 CCSD energy (CC_INFO) = -0.834773622768646 Total CCSD energy (CC_INFO) = -151.723984630854261 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: A Symmetry of left-hand eigenvector: A Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835998317508624 6.585e-08 1 -0.619828933284868 2.387e-01 2 -0.655809739722404 7.670e-02 3 -0.647120325804444 3.096e-02 4 -0.648611018446031 1.958e-02 5 -0.650707145687288 1.109e-02 6 -0.651553689254326 5.591e-03 7 -0.651623762756002 2.614e-03 8 -0.651511326824626 1.714e-03 9 -0.651366157296443 1.169e-03 10 -0.651305514143322 6.138e-04 11 -0.651224717729391 3.274e-04 12 -0.651229011806079 1.605e-04 13 -0.651201672849406 7.925e-05 14 -0.651200216944307 4.773e-05 15 -0.651195321313916 3.251e-05 16 -0.651191460398260 2.500e-05 17 -0.651190416809118 1.862e-05 18 -0.651189792658020 1.510e-05 19 -0.651189627654936 1.357e-05 20 -0.651189667632901 1.246e-05 21 -0.651189229447326 1.089e-05 22 -0.651189612905266 8.039e-06 23 -0.651189283611914 4.934e-06 24 -0.651189398263853 2.953e-06 25 -0.651189426351202 1.917e-06 26 -0.651189439140947 1.414e-06 27 -0.651189510408479 9.171e-07 28 -0.651189527746955 4.390e-07 29 -0.651189529616582 2.206e-07 30 -0.651189541680014 1.216e-07 31 -0.651189537162657 9.200e-08 Largest LIA Amplitudes: 6 0 -0.1019371208 9 14 -0.0505667339 4 0 -0.0383015544 9 19 0.0306623768 9 3 0.0250114088 10 12 0.0190002550 11 13 0.0190001807 10 5 0.0185049797 11 6 -0.0185048331 8 2 -0.0145067739 Largest LIjAb Amplitudes: 9 9 0 0 -0.4748607670 10 10 2 2 -0.1363082417 11 11 1 1 -0.1363074625 9 10 2 0 -0.1303866372 10 9 0 2 -0.1303866372 9 11 1 0 -0.1303859004 11 9 0 1 -0.1303859004 10 11 2 1 -0.0639284921 11 10 1 2 -0.0639284921 10 11 1 2 -0.0544640246 Iterations converged. Overlap = 0.26699234865 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334118881930635 SCF energy (wfn) = -150.889211008085454 Reference energy (file100) = -150.889211008085624 CCSD energy (CC_INFO) = -0.834773622768646 Total CCSD energy (CC_INFO) = -151.723984630854261 Number of States = 1 Ground? State EOM Energy R0 Yes 0 A 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306339937110835 Kinetic energy (corr) = 0.963395448583692 Kinetic energy (total) = 151.269735385694531 -V/T (ref) = 2.003877887461159 -V/T (corr) = 1.866491142340214 -V/T (total) = 2.003002908969210 Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 -0.001250000000 C -0.045766441594 1.221051545811 0.000416666667 C 0.045584800367 -1.221134454848 0.000416666667 C 0.139170523430 -3.693895366833 0.000416666667 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005138052180 0.137251095076 -0.000070159436 2 0.007552816536 -0.203645501080 0.000006898082 3 -0.007573850303 0.203554654595 0.000103395871 4 0.005159085947 -0.137160248594 -0.000040134517 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 15 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 -0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 -0.000623641324 12.000000000000 C 0.024122437507 -0.646196524670 0.000311820662 12.000000000000 C 0.073645869396 -1.954725246727 0.000311820662 12.000000000000 Running in c1 symmetry. Rotational constants: A = 3025525.34120 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 90702967877.88780 B = 4961.02400 C = 4961.02377 [MHz] Nuclear repulsion = 63.334116681036889 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109827100E-05. Reciprocal condition number of the overlap matrix is 2.6449169743E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 124 124 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71858419894571 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79461006122909 -1.07603e+00 3.19488e-03 DIIS @RHF iter 2: -150.78800803403951 6.60203e-03 3.60485e-03 DIIS @RHF iter 3: -150.88786853893762 -9.98605e-02 3.03564e-04 DIIS @RHF iter 4: -150.88961920155901 -1.75066e-03 1.41445e-04 DIIS @RHF iter 5: -150.89176634442720 -2.14714e-03 2.71406e-04 DIIS @RHF iter 6: -150.89265034177947 -8.83997e-04 2.33349e-04 DIIS @RHF iter 7: -150.88942495201499 3.22539e-03 6.63214e-05 DIIS @RHF iter 8: -150.88920951533945 2.15437e-04 8.94805e-06 DIIS @RHF iter 9: -150.88921096769474 -1.45236e-06 2.83076e-06 DIIS @RHF iter 10: -150.88921104494628 -7.72515e-08 8.55597e-07 DIIS @RHF iter 11: -150.88921106867122 -2.37249e-08 3.05633e-07 DIIS @RHF iter 12: -150.88921107211169 -3.44048e-09 1.43026e-07 DIIS @RHF iter 13: -150.88921107276809 -6.56399e-10 1.15936e-07 DIIS @RHF iter 14: -150.88921107314829 -3.80197e-10 1.27573e-07 DIIS @RHF iter 15: -150.88921107349125 -3.42965e-10 1.02210e-07 DIIS @RHF iter 16: -150.88921107374557 -2.54317e-10 1.06614e-07 DIIS @RHF iter 17: -150.88921107351817 2.27402e-10 9.36724e-08 DIIS @RHF iter 18: -150.88921107401524 -4.97067e-10 1.31453e-07 DIIS @RHF iter 19: -150.88921107274047 1.27477e-09 1.71324e-08 DIIS @RHF iter 20: -150.88921107276221 -2.17426e-11 1.53785e-08 DIIS @RHF iter 21: -150.88921107278532 -2.31068e-11 1.29767e-08 DIIS @RHF iter 22: -150.88921107285134 -6.60236e-11 9.72839e-09 DIIS @RHF iter 23: -150.88921107289906 -4.77201e-11 8.78106e-09 DIIS @RHF iter 24: -150.88921107292182 -2.27658e-11 6.94696e-09 DIIS @RHF iter 25: -150.88921107292327 -1.44951e-12 2.45274e-09 DIIS @RHF iter 26: -150.88921107292370 -4.26326e-13 1.90517e-09 DIIS @RHF iter 27: -150.88921107292356 1.42109e-13 1.46546e-10 DIIS @RHF iter 28: -150.88921107292359 -2.84217e-14 1.45031e-10 DIIS @RHF iter 29: -150.88921107292350 8.52651e-14 1.52139e-10 DIIS @RHF iter 30: -150.88921107292344 5.68434e-14 1.38208e-10 DIIS @RHF iter 31: -150.88921107292350 -5.68434e-14 6.98802e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.385190 2A -11.385154 3A -11.337337 4A -11.335614 5A -1.130683 6A -1.012214 7A -0.869080 8A -0.527131 9A -0.527131 10A -0.401091 11A -0.379552 12A -0.379552 Virtual: 13A -0.254928 14A 0.043210 15A 0.043210 16A 0.198266 17A 0.200761 18A 0.250414 19A 0.250414 20A 0.276912 21A 0.279583 22A 0.306687 23A 0.306687 24A 0.383110 25A 0.392909 26A 0.392909 27A 0.438387 28A 0.438695 29A 0.438710 30A 0.559425 31A 0.559426 32A 0.626762 33A 0.673758 34A 0.673758 35A 0.681767 36A 0.692108 37A 0.782419 38A 0.782419 39A 0.875183 40A 0.940899 41A 0.940900 42A 0.968339 43A 0.968339 44A 1.022438 45A 1.061857 46A 1.188249 47A 1.188249 48A 1.253732 49A 1.253732 50A 1.348382 51A 1.430424 52A 1.486775 53A 1.486778 54A 1.615948 55A 1.654145 56A 1.654146 57A 1.678778 58A 1.694019 59A 1.694020 60A 1.832935 61A 1.882844 62A 1.882845 63A 1.883635 64A 1.883658 65A 1.892286 66A 2.109982 67A 2.168966 68A 2.168974 69A 2.432537 70A 2.614026 71A 2.614026 72A 2.698911 73A 2.698911 74A 2.724514 75A 2.848495 76A 2.848495 77A 2.934974 78A 2.934974 79A 2.938857 80A 3.015123 81A 3.015124 82A 3.051852 83A 3.051852 84A 3.079298 85A 3.079298 86A 3.185452 87A 3.185453 88A 3.254245 89A 3.254246 90A 3.267281 91A 3.267281 92A 3.274754 93A 3.274754 94A 3.275619 95A 3.282738 96A 3.282738 97A 3.462327 98A 3.462327 99A 3.489116 100A 3.606280 101A 3.675781 102A 3.675781 103A 3.699937 104A 3.699945 105A 3.798764 106A 3.798769 107A 3.808089 108A 4.235103 109A 4.368864 110A 4.368865 111A 4.380056 112A 4.380056 113A 4.749265 114A 5.070295 115A 5.115084 116A 5.115084 117A 5.363942 118A 5.363944 119A 5.725873 120A 5.761807 121A 22.871331 122A 23.222956 123A 24.453768 124A 24.620399 Final Occupation by Irrep: A DOCC [ 12 ] @RHF Final Energy: -150.88921107292350 => Energetics <= Nuclear Repulsion Energy = 63.3341166810368890 One-Electron Energy = -327.1071957022916763 Two-Electron Energy = 112.8838679483312717 Total Energy = -150.8892110729235014 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0002 Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0002 Total: 0.0002 Dipole Moment: [D] X: 0.0001 Y: 0.0003 Z: 0.0005 Total: 0.0006 *** tstop() called on node20 at Tue May 2 14:11:22 2023 Module time: user time = 157.83 seconds = 2.63 minutes system time = 4.47 seconds = 0.07 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 71242.01 seconds = 1187.37 minutes system time = 3648.32 seconds = 60.81 minutes total time = 4210 seconds = 70.17 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 124 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 26237993 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 14:11:25 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 1 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 124 0 12 0 112 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 157.352 (MW) / 1258.815 (MB) Total: 157.352 (MW) / 1258.815 (MB) Size of irrep 0 of integrals: 16.859 (MW) / 134.873 (MB) Total: 16.859 (MW) / 134.873 (MB) Size of irrep 0 of tijab amplitudes: 1.806 (MW) / 14.451 (MB) Total: 1.806 (MW) / 14.451 (MB) Nuclear Rep. energy = 63.33411668103689 SCF energy = -150.88921107292350 One-electron energy = -327.10719568869223 Two-electron energy = 112.88386793473188 Reference energy = -150.88921107292344 *** tstop() called on node20 at Tue May 2 14:11:45 2023 Module time: user time = 142.03 seconds = 2.37 minutes system time = 16.85 seconds = 0.28 minutes total time = 20 seconds = 0.33 minutes Total time: user time = 71387.44 seconds = 1189.79 minutes system time = 3666.13 seconds = 61.10 minutes total time = 4233 seconds = 70.55 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334116681036889 SCF energy (wfn) = -150.889211072923501 Reference energy (file100) = -150.889211072923445 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189796983686763 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018979698368676 0.000e+00 0.000000 0.000000 0.000000 0.808594 1 -0.376683377938964 1.257e+00 0.045524 0.136903 0.136903 0.391035 2 -0.762411204642943 1.655e+00 0.023521 0.076004 0.076004 0.345301 3 -0.757498710196980 3.875e-01 0.027258 0.078720 0.078720 0.402551 4 -0.779065324663149 3.389e-01 0.027969 0.082999 0.082999 0.520759 5 -0.813495988360918 2.155e-01 0.030892 0.090127 0.090127 0.665011 6 -0.817538305992325 6.355e-02 0.032277 0.095921 0.095921 0.673582 7 -0.825669732376445 6.121e-02 0.033609 0.101902 0.101902 0.705198 8 -0.832698871951496 4.110e-02 0.034641 0.104980 0.104980 0.733268 9 -0.834757574554969 8.535e-03 0.034864 0.105681 0.105681 0.739297 10 -0.833897337103889 5.257e-03 0.034626 0.104248 0.104248 0.732622 11 -0.834225434876704 2.459e-03 0.034720 0.104721 0.104721 0.733947 12 -0.834366062676408 2.172e-03 0.034767 0.104754 0.104754 0.734781 13 -0.834856891093946 1.652e-03 0.034792 0.104856 0.104856 0.735901 14 -0.834831114278414 6.672e-04 0.034805 0.104809 0.104809 0.735752 15 -0.834740461535726 3.521e-04 0.034803 0.104782 0.104782 0.735483 16 -0.834756998050399 1.579e-04 0.034808 0.104805 0.104805 0.735534 17 -0.834766194613804 9.129e-05 0.034812 0.104821 0.104821 0.735566 18 -0.834769806260177 6.389e-05 0.034815 0.104835 0.104835 0.735581 19 -0.834771540185063 4.905e-05 0.034817 0.104850 0.104850 0.735596 20 -0.834771182549338 3.976e-05 0.034819 0.104860 0.104860 0.735599 21 -0.834773186374019 2.153e-05 0.034818 0.104856 0.104856 0.735604 22 -0.834771466930314 2.208e-05 0.034818 0.104858 0.104858 0.735596 23 -0.834770685165021 1.365e-05 0.034818 0.104860 0.104860 0.735595 24 -0.834772701681191 1.016e-05 0.034818 0.104862 0.104862 0.735599 25 -0.834773089046587 3.896e-06 0.034818 0.104861 0.104861 0.735599 26 -0.834773625538228 3.256e-06 0.034818 0.104862 0.104862 0.735601 27 -0.834773793268909 1.206e-06 0.034818 0.104862 0.104862 0.735602 28 -0.834773916296456 7.087e-07 0.034818 0.104862 0.104862 0.735602 29 -0.834773898495783 6.908e-07 0.034818 0.104862 0.104862 0.735602 30 -0.834773770325710 5.048e-07 0.034818 0.104862 0.104862 0.735602 31 -0.834773817259862 2.874e-07 0.034818 0.104862 0.104862 0.735602 32 -0.834773819059840 1.950e-07 0.034818 0.104862 0.104862 0.735602 33 -0.834773811468251 1.273e-07 0.034818 0.104862 0.104862 0.735602 34 -0.834773822900774 6.641e-08 0.034818 0.104862 0.104862 0.735602 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986360863 9 14 -0.0689675248 9 3 0.0441059401 10 12 0.0419090318 11 13 -0.0419085279 9 19 0.0412844246 4 0 -0.0343701831 8 2 -0.0299702073 7 1 0.0299700807 9 7 0.0234535850 Largest TIjAb Amplitudes: 9 9 0 0 -0.6635157827 11 11 1 1 -0.1294339378 10 10 2 2 -0.1294332415 9 10 2 0 -0.1220641884 10 9 0 2 -0.1220641884 9 11 1 0 0.1220641628 11 9 0 1 0.1220641628 9 10 0 2 -0.0917583955 10 9 2 0 -0.0917583955 9 11 0 1 0.0917582216 SCF energy (wfn) = -150.889211072923501 Reference energy (file100) = -150.889211072923445 Opposite-spin MP2 correlation energy = -0.776921876755466 Same-spin MP2 correlation energy = -0.242057821613210 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018979698368676 * MP2 total energy = -151.908190771292112 Opposite-spin CCSD correlation energy = -0.720784264826048 Same-spin CCSD correlation energy = -0.113989558074696 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834773822900774 * CCSD total energy = -151.723984895824231 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334116681036889 Reference (wfn) = 0 SCF energy (wfn) = -150.889211072923501 Reference energy (CC_INFO) = -150.889211072923445 CCSD energy (CC_INFO) = -0.834773822900774 Total CCSD energy (CC_INFO) = -151.723984895824231 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: A Symmetry of left-hand eigenvector: A Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835998580327366 9.200e-08 1 -0.619822492670188 2.387e-01 2 -0.655806849064460 7.671e-02 3 -0.647117603805342 3.097e-02 4 -0.648607946900626 1.958e-02 5 -0.650704375101061 1.109e-02 6 -0.651551027643127 5.591e-03 7 -0.651620939320558 2.614e-03 8 -0.651508512353075 1.715e-03 9 -0.651363262699259 1.169e-03 10 -0.651302544967856 6.152e-04 11 -0.651221679261047 3.297e-04 12 -0.651225934771501 1.646e-04 13 -0.651198475804483 8.646e-05 14 -0.651196964473438 5.795e-05 15 -0.651191810789930 4.529e-05 16 -0.651187524492478 3.887e-05 17 -0.651186241566118 3.308e-05 18 -0.651185398138580 2.910e-05 19 -0.651185244300210 2.623e-05 20 -0.651185757916589 2.286e-05 21 -0.651185391273814 1.684e-05 22 -0.651186275719399 9.081e-06 23 -0.651185872124575 4.243e-06 24 -0.651185913535066 1.957e-06 25 -0.651185859662542 7.497e-07 26 -0.651185806851132 4.345e-07 27 -0.651185786368366 2.407e-07 28 -0.651185775685685 1.488e-07 29 -0.651185770630530 1.143e-07 30 -0.651185772116410 9.251e-08 Largest LIA Amplitudes: 6 0 -0.1019351353 9 14 -0.0496754802 4 0 -0.0383007500 9 19 0.0306617043 9 3 0.0250111250 10 12 0.0219287545 11 13 -0.0219283323 10 5 -0.0199293645 11 6 0.0199287349 8 2 -0.0145573334 Largest LIjAb Amplitudes: 9 9 0 0 -0.4748492998 10 10 2 2 -0.1420028417 11 11 1 1 -0.1419993789 9 10 2 0 -0.1333405042 10 9 0 2 -0.1333405042 9 11 1 0 0.1333373184 11 9 0 1 0.1333373184 10 11 2 1 0.0696226881 11 10 1 2 0.0696226881 10 11 1 2 0.0601582447 Iterations converged. Overlap = 0.26698074447 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334116681036889 SCF energy (wfn) = -150.889211072923501 Reference energy (file100) = -150.889211072923445 CCSD energy (CC_INFO) = -0.834773822900774 Total CCSD energy (CC_INFO) = -151.723984895824231 Number of States = 1 Ground? State EOM Energy R0 Yes 0 A 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306339708305671 Kinetic energy (corr) = 0.963401548288005 Kinetic energy (total) = 151.269741256593676 -V/T (ref) = 2.003877889420692 -V/T (corr) = 1.866485863951737 -V/T (total) = 2.003002871793508 Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 -0.000000000000 C -0.045766441594 1.221051545811 -0.001178511302 C 0.045584800367 -1.221134454848 0.000589255651 C 0.139170523430 -3.693895366833 0.000589255651 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005137970286 0.137249426506 -0.000017524988 2 0.007552687561 -0.203643678105 0.000246234957 3 -0.007573729656 0.203553115391 -0.000324189553 4 0.005159012380 -0.137158863792 0.000095479583 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 16 of 16 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.073549748998 1.954769120300 -0.000000000000 12.000000000000 C -0.024218557905 0.646152651097 -0.000000000000 12.000000000000 C 0.024122437507 -0.646196524670 -0.000540089229 12.000000000000 C 0.073645869396 -1.954725246727 0.000540089229 12.000000000000 Running in c1 symmetry. Rotational constants: A = 2425214.34660 B = 0.16548 C = 0.16548 [cm^-1] Rotational constants: A = 72706097014.36197 B = 4961.02408 C = 4961.02375 [MHz] Nuclear repulsion = 63.334116129219183 Charge = 0 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 44 Number of basis functions: 124 Number of Cartesian functions: 144 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 60070250 doubles for integral storage. We computed 1107872 shell quartets total. Whereas there are 490545 unique shell quartets. 125.85 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 1.7109800307E-05. Reciprocal condition number of the overlap matrix is 2.6449128147E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 124 124 ------------------------- Total 124 124 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -149.71858413181420 -1.49719e+02 0.00000e+00 @RHF iter 1: -150.79460822592779 -1.07602e+00 3.19489e-03 DIIS @RHF iter 2: -150.78799403839295 6.61419e-03 3.60479e-03 DIIS @RHF iter 3: -150.88783613209466 -9.98421e-02 3.02964e-04 DIIS @RHF iter 4: -150.88947968494909 -1.64355e-03 1.34647e-04 DIIS @RHF iter 5: -150.89118730125256 -1.70762e-03 2.56903e-04 DIIS @RHF iter 6: -150.89212642113330 -9.39120e-04 2.08116e-04 DIIS @RHF iter 7: -150.88946778248584 2.65864e-03 6.87236e-05 DIIS @RHF iter 8: -150.88920946654920 2.58316e-04 9.20495e-06 DIIS @RHF iter 9: -150.88921082028122 -1.35373e-06 2.73610e-06 DIIS @RHF iter 10: -150.88921091172293 -9.14417e-08 8.48756e-07 DIIS @RHF iter 11: -150.88921093787428 -2.61514e-08 3.06001e-07 DIIS @RHF iter 12: -150.88921094118319 -3.30891e-09 1.55636e-07 DIIS @RHF iter 13: -150.88921094184110 -6.57906e-10 1.56280e-07 DIIS @RHF iter 14: -150.88921094234649 -5.05395e-10 1.82659e-07 DIIS @RHF iter 15: -150.88921094244324 -9.67475e-11 1.17498e-07 DIIS @RHF iter 16: -150.88921094253874 -9.54969e-11 1.80031e-07 DIIS @RHF iter 17: -150.88921094219938 3.39355e-10 1.67789e-07 DIIS @RHF iter 18: -150.88921094227825 -7.88702e-11 1.42499e-07 DIIS @RHF iter 19: -150.88921094201345 2.64805e-10 1.30852e-07 DIIS @RHF iter 20: -150.88921094162095 3.92504e-10 4.05910e-08 DIIS @RHF iter 21: -150.88921094159133 2.96154e-11 1.51009e-08 DIIS @RHF iter 22: -150.88921094160600 -1.46656e-11 1.18502e-08 DIIS @RHF iter 23: -150.88921094162492 -1.89289e-11 9.23640e-09 DIIS @RHF iter 24: -150.88921094163626 -1.13403e-11 9.11631e-09 DIIS @RHF iter 25: -150.88921094167415 -3.78861e-11 1.01873e-08 DIIS @RHF iter 26: -150.88921094170195 -2.77964e-11 5.62111e-09 DIIS @RHF iter 27: -150.88921094171076 -8.81073e-12 2.34596e-09 DIIS @RHF iter 28: -150.88921094171036 3.97904e-13 2.92687e-10 DIIS @RHF iter 29: -150.88921094171070 -3.41061e-13 2.10488e-10 DIIS @RHF iter 30: -150.88921094171067 2.84217e-14 3.02089e-10 DIIS @RHF iter 31: -150.88921094171070 -2.84217e-14 1.20810e-10 DIIS @RHF iter 32: -150.88921094171053 1.70530e-13 7.99532e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.385190 2A -11.385154 3A -11.337337 4A -11.335614 5A -1.130683 6A -1.012214 7A -0.869080 8A -0.527131 9A -0.527131 10A -0.401091 11A -0.379552 12A -0.379552 Virtual: 13A -0.254928 14A 0.043210 15A 0.043210 16A 0.198266 17A 0.200761 18A 0.250414 19A 0.250414 20A 0.276912 21A 0.279583 22A 0.306687 23A 0.306687 24A 0.383110 25A 0.392909 26A 0.392909 27A 0.438391 28A 0.438695 29A 0.438707 30A 0.559426 31A 0.559426 32A 0.626762 33A 0.673758 34A 0.673758 35A 0.681767 36A 0.692108 37A 0.782419 38A 0.782419 39A 0.875182 40A 0.940899 41A 0.940900 42A 0.968339 43A 0.968339 44A 1.022438 45A 1.061857 46A 1.188249 47A 1.188249 48A 1.253732 49A 1.253732 50A 1.348382 51A 1.430425 52A 1.486775 53A 1.486777 54A 1.615948 55A 1.654145 56A 1.654146 57A 1.678779 58A 1.694019 59A 1.694019 60A 1.832936 61A 1.882842 62A 1.882845 63A 1.883640 64A 1.883658 65A 1.892281 66A 2.109984 67A 2.168967 68A 2.168973 69A 2.432536 70A 2.614026 71A 2.614026 72A 2.698911 73A 2.698911 74A 2.724515 75A 2.848495 76A 2.848495 77A 2.934974 78A 2.934974 79A 2.938857 80A 3.015124 81A 3.015124 82A 3.051852 83A 3.051852 84A 3.079298 85A 3.079298 86A 3.185453 87A 3.185453 88A 3.254245 89A 3.254246 90A 3.267281 91A 3.267281 92A 3.274755 93A 3.274755 94A 3.275619 95A 3.282737 96A 3.282737 97A 3.462327 98A 3.462327 99A 3.489115 100A 3.606282 101A 3.675781 102A 3.675781 103A 3.699938 104A 3.699944 105A 3.798766 106A 3.798769 107A 3.808089 108A 4.235103 109A 4.368856 110A 4.368857 111A 4.380064 112A 4.380064 113A 4.749264 114A 5.070296 115A 5.115084 116A 5.115084 117A 5.363942 118A 5.363944 119A 5.725874 120A 5.761807 121A 22.871330 122A 23.222957 123A 24.453767 124A 24.620399 Final Occupation by Irrep: A DOCC [ 12 ] @RHF Final Energy: -150.88921094171053 => Energetics <= Nuclear Repulsion Energy = 63.3341161292191828 One-Electron Energy = -327.1071941489781238 Two-Electron Energy = 112.8838670780483966 Total Energy = -150.8892109417105303 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0003 Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0003 Total: 0.0004 Dipole Moment: [D] X: 0.0001 Y: 0.0003 Z: 0.0009 Total: 0.0009 *** tstop() called on node20 at Tue May 2 14:16:09 2023 Module time: user time = 127.45 seconds = 2.12 minutes system time = 3.36 seconds = 0.06 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 76238.06 seconds = 1270.63 minutes system time = 3920.56 seconds = 65.34 minutes total time = 4497 seconds = 74.95 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 4 Number of AO shells: 44 Number of SO shells: 44 Number of primitives: 80 Number of atomic orbitals: 144 Number of basis functions: 124 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 124 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 26256286 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node20 *** at Tue May 2 14:16:13 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 1 Number of MOs = 124 Number of active MOs = 124 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 124 0 12 0 112 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 157.352 (MW) / 1258.815 (MB) Total: 157.352 (MW) / 1258.815 (MB) Size of irrep 0 of integrals: 16.859 (MW) / 134.873 (MB) Total: 16.859 (MW) / 134.873 (MB) Size of irrep 0 of tijab amplitudes: 1.806 (MW) / 14.451 (MB) Total: 1.806 (MW) / 14.451 (MB) Nuclear Rep. energy = 63.33411612921918 SCF energy = -150.88921094171053 One-electron energy = -327.10719415493162 Two-electron energy = 112.88386708400182 Reference energy = -150.88921094171062 *** tstop() called on node20 at Tue May 2 14:16:34 2023 Module time: user time = 136.04 seconds = 2.27 minutes system time = 16.39 seconds = 0.27 minutes total time = 21 seconds = 0.35 minutes Total time: user time = 76381.46 seconds = 1273.02 minutes system time = 3938.08 seconds = 65.63 minutes total time = 4522 seconds = 75.37 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 63.334116129219183 SCF energy (wfn) = -150.889210941710530 Reference energy (file100) = -150.889210941710616 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # 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 -1.0189798169007571 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.018979816900757 0.000e+00 0.000000 0.000000 0.000000 0.808594 1 -0.376683202482695 1.257e+00 0.045523 0.136903 0.136903 0.391035 2 -0.762411245786712 1.655e+00 0.023521 0.076004 0.076004 0.345301 3 -0.757498736013721 3.875e-01 0.027258 0.078720 0.078720 0.402551 4 -0.779065366776603 3.389e-01 0.027968 0.082999 0.082999 0.520759 5 -0.813496389685543 2.155e-01 0.030892 0.090126 0.090126 0.665012 6 -0.817538817607422 6.354e-02 0.032277 0.095909 0.095909 0.673580 7 -0.825819447492637 6.118e-02 0.033632 0.101981 0.101981 0.705798 8 -0.832707893001983 4.061e-02 0.034642 0.104984 0.104984 0.733303 9 -0.834756930361462 8.569e-03 0.034863 0.105673 0.105673 0.739289 10 -0.833886352908169 5.246e-03 0.034623 0.104229 0.104229 0.732565 11 -0.834210974301424 2.450e-03 0.034722 0.104716 0.104716 0.733930 12 -0.834387554673740 2.221e-03 0.034769 0.104761 0.104761 0.734861 13 -0.834861145779034 1.593e-03 0.034791 0.104849 0.104849 0.735911 14 -0.834827320622091 6.794e-04 0.034804 0.104800 0.104800 0.735741 15 -0.834740197427695 3.397e-04 0.034802 0.104774 0.104774 0.735481 16 -0.834757416725967 1.569e-04 0.034807 0.104798 0.104798 0.735534 17 -0.834766220382407 8.619e-05 0.034811 0.104813 0.104813 0.735565 18 -0.834769888342589 6.021e-05 0.034814 0.104827 0.104827 0.735580 19 -0.834771973673133 4.477e-05 0.034817 0.104842 0.104842 0.735596 20 -0.834771751028960 3.531e-05 0.034818 0.104850 0.104850 0.735600 21 -0.834773959391628 1.965e-05 0.034817 0.104848 0.104848 0.735605 22 -0.834771687733845 2.242e-05 0.034817 0.104847 0.104847 0.735597 23 -0.834770957711825 1.527e-05 0.034817 0.104849 0.104849 0.735595 24 -0.834772335617031 9.513e-06 0.034817 0.104850 0.104850 0.735598 25 -0.834772715980869 4.542e-06 0.034817 0.104850 0.104850 0.735598 26 -0.834773641138122 4.415e-06 0.034817 0.104851 0.104851 0.735601 27 -0.834773781830828 1.297e-06 0.034818 0.104851 0.104851 0.735601 28 -0.834773831410826 1.069e-06 0.034817 0.104851 0.104851 0.735601 29 -0.834773932588672 9.321e-07 0.034817 0.104851 0.104851 0.735602 30 -0.834773713288055 7.615e-07 0.034817 0.104851 0.104851 0.735601 31 -0.834773771724948 5.023e-07 0.034817 0.104851 0.104851 0.735601 32 -0.834773749815566 1.981e-07 0.034817 0.104851 0.104851 0.735601 33 -0.834773778741029 1.373e-07 0.034817 0.104851 0.104851 0.735601 34 -0.834773783762907 7.779e-08 0.034817 0.104851 0.104851 0.735601 35 -0.834773782878471 3.279e-08 0.034817 0.104851 0.104851 0.735601 Iterations converged. Largest TIA Amplitudes: 6 0 -0.0986361268 9 14 -0.0693083865 9 3 0.0441058926 9 19 0.0412844290 10 13 -0.0390996933 11 12 0.0390992508 4 0 -0.0343701897 8 2 -0.0299617164 7 1 -0.0299616095 9 7 0.0234536267 Largest TIjAb Amplitudes: 9 9 0 0 -0.6635152456 11 11 1 1 -0.1292932531 10 10 2 2 -0.1292927235 9 10 2 0 -0.1219906037 10 9 0 2 -0.1219906037 9 11 1 0 -0.1219905734 11 9 0 1 -0.1219905734 9 10 0 2 -0.0917031180 10 9 2 0 -0.0917031180 9 11 0 1 -0.0917029772 SCF energy (wfn) = -150.889210941710530 Reference energy (file100) = -150.889210941710616 Opposite-spin MP2 correlation energy = -0.776921937393578 Same-spin MP2 correlation energy = -0.242057879507179 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.018979816900757 * MP2 total energy = -151.908190758611369 Opposite-spin CCSD correlation energy = -0.720784195791172 Same-spin CCSD correlation energy = -0.113989587087283 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.834773782878471 * CCSD total energy = -151.723984724589087 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 63.334116129219183 Reference (wfn) = 0 SCF energy (wfn) = -150.889210941710530 Reference energy (CC_INFO) = -150.889210941710616 CCSD energy (CC_INFO) = -0.834773782878471 Total CCSD energy (CC_INFO) = -151.723984724589087 Input parameters: ----------------- Maxiter = 50 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: A Symmetry of left-hand eigenvector: A Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -0.835998521801269 9.251e-08 1 -0.619824229743160 2.387e-01 2 -0.655807655253827 7.671e-02 3 -0.647118364122617 3.097e-02 4 -0.648608794184095 1.958e-02 5 -0.650705142010425 1.109e-02 6 -0.651551765212412 5.591e-03 7 -0.651621718720895 2.614e-03 8 -0.651509289131592 1.715e-03 9 -0.651364060473285 1.169e-03 10 -0.651303363282931 6.148e-04 11 -0.651222517896393 3.291e-04 12 -0.651226784027306 1.634e-04 13 -0.651199360226502 8.443e-05 14 -0.651197864838822 5.517e-05 15 -0.651192786034944 4.199e-05 16 -0.651188623141794 3.541e-05 17 -0.651187408869787 2.966e-05 18 -0.651186624652634 2.593e-05 19 -0.651186454165410 2.349e-05 20 -0.651186815493326 2.079e-05 21 -0.651186396851811 1.595e-05 22 -0.651187211847169 9.070e-06 23 -0.651186829726513 4.345e-06 24 -0.651186891939511 2.060e-06 25 -0.651186854320483 9.121e-07 26 -0.651186810454554 6.125e-07 27 -0.651186800287712 4.220e-07 28 -0.651186798129432 2.894e-07 29 -0.651186802174779 1.971e-07 30 -0.651186819071817 1.341e-07 31 -0.651186823618302 1.060e-07 32 -0.651186830227350 8.888e-08 Largest LIA Amplitudes: 6 0 -0.1019357439 9 14 -0.0499153704 4 0 -0.0383009739 9 19 0.0306618772 9 3 0.0250111894 10 13 -0.0204588807 11 12 0.0204585413 10 5 -0.0197516757 11 6 -0.0197511903 8 2 -0.0145529786 Largest LIjAb Amplitudes: 9 9 0 0 -0.4748525620 10 10 2 2 -0.1418464843 11 11 1 1 -0.1418437779 9 10 2 0 -0.1332607219 10 9 0 2 -0.1332607219 9 11 1 0 -0.1332582353 11 9 0 1 -0.1332582353 10 11 2 1 -0.0694663861 11 10 1 2 -0.0694663861 10 11 1 2 -0.0600019546 Iterations converged. Overlap = 0.26698388724 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 63.334116129219183 SCF energy (wfn) = -150.889210941710530 Reference energy (file100) = -150.889210941710616 CCSD energy (CC_INFO) = -0.834773782878471 Total CCSD energy (CC_INFO) = -151.723984724589087 Number of States = 1 Ground? State EOM Energy R0 Yes 0 A 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 150.306339464774396 Kinetic energy (corr) = 0.963399832933205 Kinetic energy (total) = 151.269739297707588 -V/T (ref) = 2.003877890174239 -V/T (corr) = 1.866487365206288 -V/T (total) = 2.003002883650030 Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -0.138988882203 3.693978275870 -0.000000000000 C -0.045766441594 1.221051545811 -0.000000000000 C 0.045584800367 -1.221134454848 -0.001020620726 C 0.139170523430 -3.693895366833 0.001020620726 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005137999893 0.137250010835 0.000087907442 2 0.007552744323 -0.203644472830 -0.000271559472 3 -0.007573786163 0.203553817581 0.000136493811 4 0.005159041733 -0.137159355585 0.000047158218 ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Computing second-derivative from gradients using projected, symmetry-adapted, cartesian coordinates. 16 gradients passed in, including the reference geometry. Generating complete list of displacements from unique ones. Operation 2 takes plus displacements of irrep A" to minus ones. ------------------------------------------------------------- ==> Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 3 (0) projection of translations (True) and rotations (False) removed 3 degrees of freedom (6) total projector: Symmetric? True Hermitian? True Lin Dep Dim? 3 (3) mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 3 (0) pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 244.2147 [cm^-1] pre-proj all modes:['879.2181i' '879.1984i' '0.0000i' '0.0000' '0.0000' '244.2147' '244.2609' '539.8223' '539.8310' '935.2889' '1613.1070' '1933.3242'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 3 (3) post-proj low-frequency mode: 879.2181i [cm^-1] (V) post-proj low-frequency mode: 879.1984i [cm^-1] (V) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 244.2147 [cm^-1] (V) post-proj all modes:['879.2181i' '879.1984i' '0.0000i' '0.0000' '0.0000' '244.2147' '244.2609' '539.8223' '539.8310' '935.2889' '1613.1070' '1933.3242'] Note that "Vibration"s include 3 un-projected rotation-like modes. Vibration 1 2 6 Freq [cm^-1] 879.2181i 879.1984i 244.2147 Irrep App Ap Ap Reduced mass [u] 12.0000 12.0000 12.0000 Force const [mDyne/A] -5.4654 -5.4652 0.4217 Turning point v=0 [a0] 0.0000 0.0000 0.2027 RMS dev v=0 [a0 u^1/2] 0.0000 0.0000 0.4965 Char temp [K] 0.0000 0.0000 351.3705 ---------------------------------------------------------------------------------- 1 C -0.00 -0.00 -0.11 -0.11 -0.00 0.00 0.70 0.03 -0.00 2 C 0.00 0.00 0.70 0.70 0.03 -0.00 0.11 0.00 -0.00 3 C -0.00 -0.00 -0.70 -0.70 -0.03 0.00 -0.11 -0.00 0.00 4 C 0.00 0.00 0.11 0.11 0.00 -0.00 -0.70 -0.03 0.00 Vibration 7 8 9 Freq [cm^-1] 244.2609 539.8223 539.8310 Irrep App App Ap Reduced mass [u] 12.0000 12.0000 12.0000 Force const [mDyne/A] 0.4218 2.0603 2.0604 Turning point v=0 [a0] 0.2027 0.1363 0.1363 RMS dev v=0 [a0 u^1/2] 0.4964 0.3339 0.3339 Char temp [K] 351.4370 776.6840 776.6967 ---------------------------------------------------------------------------------- 1 C 0.00 0.00 0.70 -0.00 -0.00 0.50 0.50 0.02 0.00 2 C 0.00 0.00 0.11 0.00 0.00 -0.50 -0.50 -0.02 -0.00 3 C -0.00 0.00 -0.11 0.00 0.00 -0.50 -0.50 -0.02 -0.00 4 C -0.00 -0.00 -0.70 -0.00 -0.00 0.50 0.50 0.02 0.00 Vibration 10 11 12 Freq [cm^-1] 935.2889 1613.1070 1933.3242 Irrep Ap Ap Ap Reduced mass [u] 12.0000 12.0000 12.0000 Force const [mDyne/A] 6.1848 18.3975 26.4266 Turning point v=0 [a0] 0.1036 0.0789 0.0720 RMS dev v=0 [a0 u^1/2] 0.2537 0.1932 0.1765 Char temp [K] 1345.6725 2320.9018 2781.6231 ---------------------------------------------------------------------------------- 1 C -0.02 0.67 0.00 -0.02 0.50 0.00 0.01 -0.21 -0.00 2 C -0.01 0.21 0.00 0.02 -0.50 0.00 -0.02 0.67 0.00 3 C 0.01 -0.21 -0.00 0.02 -0.50 -0.00 0.02 -0.67 0.00 4 C 0.02 -0.67 0.00 -0.02 0.50 0.00 -0.01 0.21 -0.00 ==> Thermochemistry Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 37.530 [cal/(mol K)] 157.026 [J/(mol K)] 0.05980814 [mEh/K] (mol. weight = 48.0000 [u], P = 101325.00 [Pa]) Rotational S 6.641 [cal/(mol K)] 27.787 [J/(mol K)] 0.01058347 [mEh/K] (symmetry no. = 1) Vibrational S 4.805 [cal/(mol K)] 20.105 [J/(mol K)] 0.00765773 [mEh/K] Total S 48.977 [cal/(mol K)] 204.919 [J/(mol K)] 0.07804934 [mEh/K] Correction S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant volume heat capacity, Cv Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cv 6.388 [cal/(mol K)] 26.726 [J/(mol K)] 0.01017945 [mEh/K] Total Cv 12.349 [cal/(mol K)] 51.670 [J/(mol K)] 0.01967988 [mEh/K] Correction Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant pressure heat capacity, Cp Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.00791703 [mEh/K] Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cp 6.388 [cal/(mol K)] 26.726 [J/(mol K)] 0.01017945 [mEh/K] Total Cp 14.337 [cal/(mol K)] 59.984 [J/(mol K)] 0.02284669 [mEh/K] Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] ==> Thermochemistry Energy Analysis <== Raw electronic energy, E0 Total E0, Electronic energy at well bottom at 0 [K] -151.72398467 [Eh] Zero-point energy, ZPE_vib = Sum_i nu_i / 2 Electronic ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Rotational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Vibrational ZPE 8.649 [kcal/mol] 36.186 [kJ/mol] 0.01378257 [Eh] 3024.924 [cm^-1] Correction ZPE 8.649 [kcal/mol] 36.186 [kJ/mol] 0.01378257 [Eh] 3024.924 [cm^-1] Total ZPE, Electronic energy at 0 [K] -151.71020210 [Eh] Thermal Energy, E (includes ZPE) Electronic E 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational E 9.548 [kcal/mol] 39.948 [kJ/mol] 0.01521543 [Eh] Correction E 11.325 [kcal/mol] 47.385 [kJ/mol] 0.01804798 [Eh] Total E, Electronic energy at 298.15 [K] -151.70593669 [Eh] Enthalpy, H_trans = E_trans + k_B * T Electronic H 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational H 9.548 [kcal/mol] 39.948 [kJ/mol] 0.01521543 [Eh] Correction H 11.918 [kcal/mol] 49.864 [kJ/mol] 0.01899216 [Eh] Total H, Enthalpy at 298.15 [K] -151.70499250 [Eh] Gibbs free energy, G = H - T * S Electronic G 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational G -9.708 [kcal/mol] -40.620 [kJ/mol] -0.01547133 [Eh] Rotational G -1.091 [kcal/mol] -4.566 [kJ/mol] -0.00173919 [Eh] Vibrational G 8.115 [kcal/mol] 33.954 [kJ/mol] 0.01293227 [Eh] Correction G -2.685 [kcal/mol] -11.233 [kJ/mol] -0.00427825 [Eh] Total G, Free enthalpy at 298.15 [K] -151.72826291 [Eh]