2024-05-29:00:02:37,288 INFO [psi4.optking.optwrapper:214] Creating a UserComputer 2024-05-29:00:02:37,289 INFO [psi4.optking.optwrapper:222] ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- 2024-05-29:00:02:37,290 INFO [psi4.optking.optwrapper:238] -- Optimization Parameters -- accept_symmetry_breaking = False alg_geom_maxiter = 500 bt_dx_conv = 1e-07 bt_dx_rms_change_conv = 1e-12 bt_max_iter = 25 cart_hess_read = False consecutive_backsteps_allowed = 0 conv_max_DE = -1 conv_max_disp = 6e-06 conv_max_force = 2e-06 conv_rms_disp = 4e-06 conv_rms_force = 1e-06 covalent_connect = 1.3 dynamic_level = 0 dynamic_level_max = 0 ensure_bt_convergence = 1 ext_force_bend = [] ext_force_cartesian = [] ext_force_dihedral = [] ext_force_distance = [] ext_force_oofp = [] fix_val_near_pi = 1.57 flexible_g_convergence = False frag_mode = SINGLE frag_ref_atoms = Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:02:37 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.040389109196 0.254964976384 -0.647674881834 12.000000000000 C 0.689591079928 0.000000000000 0.708001346062 12.000000000000 C -0.689591079928 -0.000000000000 0.708001346062 12.000000000000 C -1.040389109196 -0.254964976384 -0.647674881834 12.000000000000 H 1.923694934595 -0.185448301950 -1.124148093391 1.007825032230 H 0.711123863746 1.180002035639 -1.108938410294 1.007825032230 H 1.381683913454 -0.238567611354 1.514789629143 1.007825032230 H -1.381683913454 0.238567611354 1.514789629143 1.007825032230 H -1.923694934595 0.185448301950 -1.124148093391 1.007825032230 H -0.711123863746 -1.180002035639 -1.108938410294 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.83188 B = 9312.66832 C = 6130.88331 [MHz] Nuclear repulsion = 109.665780576792642 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1654 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9196598642E-04. Reciprocal condition number of the overlap matrix is 2.3253705235E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661486001566 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43863038361224 -2.02016e-01 1.39628e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07002777030951 3.68603e-01 1.87839e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228338572400 -7.92256e-01 9.11365e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227282891443 1.05568e-05 8.88579e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377474597896 -1.50192e-03 2.23483e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86388024031987 -1.05494e-04 2.22371e-05 DIIS @DF-RKS iter 7: -155.86388141297127 -1.17265e-06 2.23874e-06 DIIS @DF-RKS iter 8: -155.86388142838146 -1.54102e-08 3.67317e-07 DIIS @DF-RKS iter 9: -155.86388142896490 -5.83441e-10 5.09662e-08 DIIS @DF-RKS iter 10: -155.86388142898576 -2.08615e-11 1.27833e-08 DIIS @DF-RKS iter 11: -155.86388142898647 -7.10543e-13 1.51329e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735438 ; deviation = -2.646e-05 2024-05-29:00:02:40,591 INFO [psi4.driver.driver:639] Return gradient(): -155.86388142898647 2024-05-29:00:02:40,591 INFO [psi4.driver.driver:640] [[ 0.00004662 0.00002103 -0.00002713] [-0.00002984 0.00000161 0.00003190] [ 0.00002984 -0.00000161 0.00003190] [-0.00004662 -0.00002103 -0.00002713] [-0.00000147 -0.00000460 0.00000136] [-0.00000261 -0.00000731 -0.00000188] [ 0.00000073 -0.00000066 -0.00000006] [-0.00000073 0.00000066 -0.00000006] [ 0.00000147 0.00000460 0.00000136] [ 0.00000261 0.00000731 -0.00000188]] 2024-05-29:00:02:40,614 INFO [psi4.driver.task_planner:289] PLANNING FD: dermode=(2, 1) keywords={'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'REFERENCE': 'RHF', 'function_kwargs': {}, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__D_CONVERGENCE': 1e-08} findif_kw={'findif_irrep': -1, 'findif_stencil_size': 3, 'findif_step_size': 0.005, 'findif_verbose': 1} kw={'ref_gradient': , 'opt_iter': True} 2024-05-29:00:02:40,615 INFO [psi4.driver.driver_findif:1190] hessian() using ref_gradient to assess stationary point. 2024-05-29:00:02:40,615 INFO [psi4.driver.driver_findif:269] ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz ---------------------------------------------------------- 2024-05-29:00:02:40,615 INFO [psi4.driver.driver_findif:278] 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. 2024-05-29:00:02:40,615 INFO [psi4.driver.driver_findif:297] Number of atoms is 10. Number of irreps is 2. Number of SALCs is 24. Translations projected? 1. Rotations projected? 1. 2024-05-29:00:02:40,616 INFO [psi4.driver.driver_findif:348] Index of SALCs per irrep: 1 : 0 1 2 3 4 5 6 7 8 9 10 11 12 2 : 13 14 15 16 17 18 19 20 21 22 23 Number of SALCs per irrep: Irrep 1: 13 Irrep 2: 11 2024-05-29:00:02:40,616 INFO [psi4.driver.driver_findif:373] Number of geometries (including reference) is 38. Number of displacements per irrep: Irrep 1: 26 Irrep 2: 11 2024-05-29:00:02:40,695 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66578057679264 2024-05-29:00:02:40,728 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:02:40,731 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66578057679264 2024-05-29:00:02:43,726 INFO [psi4.driver.driver:639] Return gradient(): -155.8638814289894 2024-05-29:00:02:43,726 INFO [psi4.driver.driver:640] [[ 0.00004668 0.00002126 -0.00002717] [-0.00003011 0.00000129 0.00003208] [ 0.00003011 -0.00000129 0.00003208] [-0.00004668 -0.00002126 -0.00002717] [-0.00000170 -0.00000447 0.00000149] [-0.00000247 -0.00000757 -0.00000178] [ 0.00000038 -0.00000057 -0.00000042] [-0.00000038 0.00000057 -0.00000042] [ 0.00000170 0.00000447 0.00000149] [ 0.00000247 0.00000757 -0.00000178]] 2024-05-29:00:02:43,749 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.6756538992761 2024-05-29:00:02:43,779 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:02:43,781 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.6756538992761 2024-05-29:00:02:46,761 INFO [psi4.driver.driver:639] Return gradient(): -155.86388116030406 2024-05-29:00:02:46,761 INFO [psi4.driver.driver:640] [[-0.00027757 0.00021355 0.00018906] [ 0.00006629 -0.00002066 -0.00012876] [-0.00006629 0.00002066 -0.00012876] [ 0.00027757 -0.00021355 0.00018906] [ 0.00024065 -0.00008686 -0.00007990] [ 0.00002965 -0.00013124 0.00001349] [-0.00001261 -0.00001866 0.00001031] [ 0.00001261 0.00001866 0.00001031] [-0.00024065 0.00008686 -0.00007990] [-0.00002965 0.00013124 0.00001349]] 2024-05-29:00:02:46,779 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65590965575512 2024-05-29:00:02:46,809 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:02:46,811 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65590965575512 2024-05-29:00:02:51,84 INFO [psi4.driver.driver:639] Return gradient(): -155.8638810227334 2024-05-29:00:02:51,85 INFO [psi4.driver.driver:640] [[ 0.00037180 -0.00017180 -0.00024361] [-0.00012622 0.00002364 0.00019267] [ 0.00012622 -0.00002364 0.00019267] [-0.00037180 0.00017180 -0.00024361] [-0.00024416 0.00007810 0.00008309] [-0.00003503 0.00011653 -0.00001726] [ 0.00001381 0.00001738 -0.00001071] [-0.00001381 -0.00001738 -0.00001071] [ 0.00024416 -0.00007810 0.00008309] [ 0.00003503 -0.00011653 -0.00001726]] 2024-05-29:00:02:51,112 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66776629925121 2024-05-29:00:02:51,148 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:02:51,151 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66776629925121 2024-05-29:00:02:55,193 INFO [psi4.driver.driver:639] Return gradient(): -155.8638804000028 2024-05-29:00:02:55,193 INFO [psi4.driver.driver:640] [[ 0.00036729 -0.00069332 0.00012472] [-0.00004041 0.00011754 -0.00002850] [ 0.00004041 -0.00011754 -0.00002850] [-0.00036729 0.00069332 0.00012472] [-0.00017467 0.00014862 0.00008066] [-0.00015818 0.00038313 -0.00016518] [ 0.00001281 0.00001247 -0.00000749] [-0.00001281 -0.00001247 -0.00000749] [ 0.00017467 -0.00014862 0.00008066] [ 0.00015818 -0.00038313 -0.00016518]] 2024-05-29:00:02:55,221 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66378588916541 2024-05-29:00:02:55,267 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:02:55,270 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66378588916541 2024-05-29:00:02:58,857 INFO [psi4.driver.driver:639] Return gradient(): -155.86388029645326 2024-05-29:00:02:58,858 INFO [psi4.driver.driver:640] [[-0.00027432 0.00073753 -0.00018025] [-0.00001937 -0.00011455 0.00009250] [ 0.00001937 0.00011455 0.00009250] [ 0.00027432 -0.00073753 -0.00018025] [ 0.00017144 -0.00015813 -0.00007776] [ 0.00015344 -0.00039943 0.00016247] [-0.00001148 -0.00001377 0.00000722] [ 0.00001148 0.00001377 0.00000722] [-0.00017144 0.00015813 -0.00007776] [-0.00015344 0.00039943 0.00016247]] 2024-05-29:00:02:58,878 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65176549911756 2024-05-29:00:02:58,910 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:02:58,912 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65176549911756 2024-05-29:00:03:01,980 INFO [psi4.driver.driver:639] Return gradient(): -155.8638804621381 2024-05-29:00:03:01,981 INFO [psi4.driver.driver:640] [[ 0.00033251 0.00020109 -0.00070357] [-0.00000781 -0.00007573 0.00044552] [ 0.00000781 0.00007573 0.00044552] [-0.00033251 -0.00020109 -0.00070357] [-0.00011549 0.00006516 0.00015738] [-0.00000531 -0.00018988 0.00009921] [-0.00000528 -0.00003404 0.00000564] [ 0.00000528 0.00003404 0.00000564] [ 0.00011549 -0.00006516 0.00015738] [ 0.00000531 0.00018988 0.00009921]] 2024-05-29:00:03:01,998 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.67980573895572 2024-05-29:00:03:02,27 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:02,29 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.67980573895572 2024-05-29:00:03:05,264 INFO [psi4.driver.driver:639] Return gradient(): -155.86388054139132 2024-05-29:00:03:05,264 INFO [psi4.driver.driver:640] [[-0.00023968 -0.00015943 0.00065119] [-0.00005141 0.00007948 -0.00038335] [ 0.00005141 -0.00007948 -0.00038335] [ 0.00023968 0.00015943 0.00065119] [ 0.00011231 -0.00007430 -0.00015479] [ 0.00000013 0.00017511 -0.00010310] [ 0.00000680 0.00003275 -0.00000575] [-0.00000680 -0.00003275 -0.00000575] [-0.00011231 0.00007430 -0.00015479] [-0.00000013 -0.00017511 -0.00010310]] 2024-05-29:00:03:05,291 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.67634756538783 2024-05-29:00:03:05,330 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:05,333 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.67634756538783 2024-05-29:00:03:08,705 INFO [psi4.driver.driver:639] Return gradient(): -155.86388018514745 2024-05-29:00:03:08,706 INFO [psi4.driver.driver:640] [[ 0.00014163 0.00002531 -0.00001079] [-0.00118860 0.00004863 -0.00008342] [ 0.00118860 -0.00004863 -0.00008342] [-0.00014163 -0.00002531 -0.00001079] [ 0.00001305 0.00001433 -0.00001161] [-0.00002677 -0.00002603 -0.00001410] [ 0.00017006 -0.00007840 0.00012406] [-0.00017006 0.00007840 0.00012406] [-0.00001305 -0.00001433 -0.00001161] [ 0.00002677 0.00002603 -0.00001410]] 2024-05-29:00:03:08,723 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65522865127676 2024-05-29:00:03:08,755 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:08,757 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65522865127676 2024-05-29:00:03:11,930 INFO [psi4.driver.driver:639] Return gradient(): -155.86388031461843 2024-05-29:00:03:11,931 INFO [psi4.driver.driver:640] [[-0.00004838 0.00001697 -0.00004353] [ 0.00112284 -0.00004581 0.00014784] [-0.00112284 0.00004581 0.00014784] [ 0.00004838 -0.00001697 -0.00004353] [-0.00001618 -0.00002342 0.00001446] [ 0.00002167 0.00001118 0.00001039] [-0.00016904 0.00007728 -0.00012492] [ 0.00016904 -0.00007728 -0.00012492] [ 0.00001618 0.00002342 0.00001446] [-0.00002167 -0.00001118 0.00001039]] 2024-05-29:00:03:11,948 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66476238232079 2024-05-29:00:03:11,977 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:11,979 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66476238232079 2024-05-29:00:03:14,918 INFO [psi4.driver.driver:639] Return gradient(): -155.8638808150695 2024-05-29:00:03:14,919 INFO [psi4.driver.driver:640] [[ 0.00024629 -0.00032632 -0.00003384] [ 0.00001616 -0.00022222 0.00017091] [-0.00001616 0.00022222 0.00017091] [-0.00024629 0.00032632 -0.00003384] [-0.00012850 0.00009821 0.00007414] [-0.00010409 0.00023995 -0.00013551] [-0.00004236 0.00007680 -0.00007152] [ 0.00004236 -0.00007680 -0.00007152] [ 0.00012850 -0.00009821 0.00007414] [ 0.00010409 -0.00023995 -0.00013551]] 2024-05-29:00:03:14,935 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66678291410865 2024-05-29:00:03:14,963 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:14,965 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66678291410865 2024-05-29:00:03:17,920 INFO [psi4.driver.driver:639] Return gradient(): -155.8638807498006 2024-05-29:00:03:17,921 INFO [psi4.driver.driver:640] [[-0.00015286 0.00036958 -0.00002088] [-0.00007640 0.00022513 -0.00010710] [ 0.00007640 -0.00022513 -0.00010710] [ 0.00015286 -0.00036958 -0.00002088] [ 0.00012512 -0.00010739 -0.00007119] [ 0.00009909 -0.00025560 0.00013232] [ 0.00004349 -0.00007822 0.00007104] [-0.00004349 0.00007822 0.00007104] [-0.00012512 0.00010739 -0.00007119] [-0.00009909 0.00025560 0.00013232]] 2024-05-29:00:03:17,939 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.67304240293068 2024-05-29:00:03:17,968 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:17,970 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.67304240293068 2024-05-29:00:03:20,974 INFO [psi4.driver.driver:639] Return gradient(): -155.86387960576224 2024-05-29:00:03:20,975 INFO [psi4.driver.driver:640] [[ 0.00007302 0.00012131 -0.00023737] [-0.00025701 0.00016693 -0.00064604] [ 0.00025701 -0.00016693 -0.00064604] [-0.00007302 -0.00012131 -0.00023737] [-0.00020006 0.00004297 0.00019986] [ 0.00003441 -0.00020474 0.00020266] [ 0.00033071 -0.00011706 0.00048505] [-0.00033071 0.00011706 0.00048505] [ 0.00020006 -0.00004297 0.00019986] [-0.00003441 0.00020474 0.00020266]] 2024-05-29:00:03:20,992 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65852268115884 2024-05-29:00:03:21,21 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:21,24 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65852268115886 2024-05-29:00:03:24,8 INFO [psi4.driver.driver:639] Return gradient(): -155.86387939885714 2024-05-29:00:03:24,9 INFO [psi4.driver.driver:640] [[ 0.00002027 -0.00007954 0.00018372] [ 0.00020031 -0.00016386 0.00071090] [-0.00020031 0.00016386 0.00071090] [-0.00002027 0.00007954 0.00018372] [ 0.00019712 -0.00005225 -0.00019750] [-0.00003982 0.00019017 -0.00020674] [-0.00033095 0.00011640 -0.00048617] [ 0.00033095 -0.00011640 -0.00048617] [-0.00019712 0.00005225 -0.00019750] [ 0.00003982 -0.00019017 -0.00020674]] 2024-05-29:00:03:24,29 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.67820366098923 2024-05-29:00:03:24,59 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:24,62 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.67820366098923 2024-05-29:00:03:27,212 INFO [psi4.driver.driver:639] Return gradient(): -155.86387847521516 2024-05-29:00:03:27,212 INFO [psi4.driver.driver:640] [[ 0.00089863 -0.00034900 -0.00031897] [ 0.00002192 0.00000423 -0.00003681] [-0.00002192 -0.00000423 -0.00003681] [-0.00089863 0.00034900 -0.00031897] [-0.00082201 0.00038890 0.00039935] [ 0.00000344 0.00000070 -0.00003062] [-0.00000385 -0.00000155 -0.00000878] [ 0.00000385 0.00000155 -0.00000878] [ 0.00082201 -0.00038890 0.00039935] [-0.00000344 -0.00000070 -0.00003062]] 2024-05-29:00:03:27,232 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65337753638423 2024-05-29:00:03:27,266 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:27,268 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65337753638423 2024-05-29:00:03:30,542 INFO [psi4.driver.driver:639] Return gradient(): -155.8638785095658 2024-05-29:00:03:30,543 INFO [psi4.driver.driver:640] [[-0.00079913 0.00038705 0.00026015] [-0.00008184 -0.00000118 0.00010071] [ 0.00008184 0.00000118 0.00010071] [ 0.00079913 -0.00038705 0.00026015] [ 0.00081311 -0.00039376 -0.00039194] [-0.00000867 -0.00001554 0.00002693] [ 0.00000505 0.00000030 0.00000835] [-0.00000505 -0.00000030 0.00000835] [-0.00081311 0.00039376 -0.00039194] [ 0.00000867 0.00001554 0.00002693]] 2024-05-29:00:03:30,560 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65970618219545 2024-05-29:00:03:30,588 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:30,590 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65970618219548 2024-05-29:00:03:33,754 INFO [psi4.driver.driver:639] Return gradient(): -155.86387997303345 2024-05-29:00:03:33,754 INFO [psi4.driver.driver:640] [[ 0.00003275 -0.00013317 0.00025975] [ 0.00007964 -0.00007400 0.00000185] [-0.00007964 0.00007400 0.00000185] [-0.00003275 0.00013317 0.00025975] [ 0.00028347 -0.00026389 -0.00008524] [-0.00025559 0.00039158 -0.00011803] [-0.00002697 0.00005660 -0.00005413] [ 0.00002697 -0.00005660 -0.00005413] [-0.00028347 0.00026389 -0.00008524] [ 0.00025559 -0.00039158 -0.00011803]] 2024-05-29:00:03:33,776 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.67184524967001 2024-05-29:00:03:33,814 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:33,817 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.67184524967001 2024-05-29:00:03:37,968 INFO [psi4.driver.driver:639] Return gradient(): -155.86387993695823 2024-05-29:00:03:37,969 INFO [psi4.driver.driver:640] [[ 0.00006084 0.00017719 -0.00031500] [-0.00014012 0.00007675 0.00006205] [ 0.00014012 -0.00007675 0.00006205] [-0.00006084 -0.00017719 -0.00031500] [-0.00028746 0.00025477 0.00008835] [ 0.00025104 -0.00040805 0.00011514] [ 0.00002799 -0.00005794 0.00005363] [-0.00002799 0.00005794 0.00005363] [ 0.00028746 -0.00025477 0.00008835] [-0.00025104 0.00040805 0.00011514]] 2024-05-29:00:03:38,8 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65823564205017 2024-05-29:00:03:38,54 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:38,56 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65823564205017 2024-05-29:00:03:42,188 INFO [psi4.driver.driver:639] Return gradient(): -155.86388007576386 2024-05-29:00:03:42,190 INFO [psi4.driver.driver:640] [[-0.00021560 0.00031942 0.00018848] [-0.00022448 0.00014165 -0.00032498] [ 0.00022448 -0.00014165 -0.00032498] [ 0.00021560 -0.00031942 0.00018848] [ 0.00032402 -0.00014133 -0.00028125] [ 0.00006155 -0.00020173 0.00011796] [ 0.00021711 -0.00007943 0.00030402] [-0.00021711 0.00007943 0.00030402] [-0.00032402 0.00014133 -0.00028125] [-0.00006155 0.00020173 0.00011796]] 2024-05-29:00:03:42,217 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.67332214778254 2024-05-29:00:03:42,254 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:42,257 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.67332214778254 2024-05-29:00:03:45,953 INFO [psi4.driver.driver:639] Return gradient(): -155.86387993916597 2024-05-29:00:03:45,954 INFO [psi4.driver.driver:640] [[ 0.00030958 -0.00027776 -0.00024234] [ 0.00016582 -0.00013878 0.00038948] [-0.00016582 0.00013878 0.00038948] [-0.00030958 0.00027776 -0.00024234] [-0.00032776 0.00013239 0.00028360] [-0.00006693 0.00018715 -0.00012190] [-0.00021662 0.00007847 -0.00030469] [ 0.00021662 -0.00007847 -0.00030469] [ 0.00032776 -0.00013239 0.00028360] [ 0.00006693 -0.00018715 -0.00012190]] 2024-05-29:00:03:45,977 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66833462511268 2024-05-29:00:03:46,14 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:46,16 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66833462511268 2024-05-29:00:03:49,495 INFO [psi4.driver.driver:639] Return gradient(): -155.86388114627258 2024-05-29:00:03:49,495 INFO [psi4.driver.driver:640] [[-0.00001615 -0.00001280 -0.00020671] [-0.00020266 0.00007333 0.00008965] [ 0.00020266 -0.00007333 0.00008965] [ 0.00001615 0.00001280 -0.00020671] [ 0.00000406 -0.00006010 0.00002293] [-0.00010446 0.00001792 0.00003173] [ 0.00002680 -0.00005039 0.00006665] [-0.00002680 0.00005039 0.00006665] [-0.00000406 0.00006010 0.00002293] [ 0.00010446 -0.00001792 0.00003173]] 2024-05-29:00:03:49,522 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66320910145573 2024-05-29:00:03:49,565 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:49,568 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66320910145573 2024-05-29:00:03:53,375 INFO [psi4.driver.driver:639] Return gradient(): -155.86388101929074 2024-05-29:00:03:53,376 INFO [psi4.driver.driver:640] [[ 0.00010979 0.00005367 0.00015301] [ 0.00014259 -0.00007008 -0.00002619] [-0.00014259 0.00007008 -0.00002619] [-0.00010979 -0.00005367 0.00015301] [-0.00000695 0.00005106 -0.00002014] [ 0.00009868 -0.00003153 -0.00003601] [-0.00002518 0.00004883 -0.00006655] [ 0.00002518 -0.00004883 -0.00006655] [ 0.00000695 -0.00005106 -0.00002014] [-0.00009868 0.00003153 -0.00003601]] 2024-05-29:00:03:53,395 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.67799214457314 2024-05-29:00:03:53,424 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:53,426 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.67799214457314 2024-05-29:00:03:56,556 INFO [psi4.driver.driver:639] Return gradient(): -155.86387866233176 2024-05-29:00:03:56,557 INFO [psi4.driver.driver:640] [[-0.00029954 0.00082382 -0.00040828] [-0.00001237 -0.00007255 0.00010322] [ 0.00001237 0.00007255 0.00010322] [ 0.00029954 -0.00082382 -0.00040828] [-0.00001471 0.00001318 -0.00002255] [ 0.00030758 -0.00086129 0.00037757] [-0.00001876 0.00005243 -0.00004576] [ 0.00001876 -0.00005243 -0.00004576] [ 0.00001471 -0.00001318 -0.00002255] [-0.00030758 0.00086129 0.00037757]] 2024-05-29:00:03:56,574 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65358099930467 2024-05-29:00:03:56,605 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:56,607 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65358099930467 2024-05-29:00:03:59,713 INFO [psi4.driver.driver:639] Return gradient(): -155.86387869189525 2024-05-29:00:03:59,713 INFO [psi4.driver.driver:640] [[ 0.00038956 -0.00077559 0.00034957] [-0.00004791 0.00007564 -0.00003929] [ 0.00004791 -0.00007564 -0.00003929] [-0.00038956 0.00077559 0.00034957] [ 0.00001161 -0.00002239 0.00002530] [-0.00030959 0.00084063 -0.00037710] [ 0.00002024 -0.00005384 0.00004570] [-0.00002024 0.00005384 0.00004570] [-0.00001161 0.00002239 0.00002530] [ 0.00030959 -0.00084063 -0.00037710]] 2024-05-29:00:03:59,734 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65144959904997 2024-05-29:00:03:59,765 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:03:59,767 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65144959904997 2024-05-29:00:04:02,884 INFO [psi4.driver.driver:639] Return gradient(): -155.86387933749398 2024-05-29:00:04:02,885 INFO [psi4.driver.driver:640] [[ 0.00005776 -0.00024966 0.00014630] [-0.00036252 0.00006219 -0.00041311] [ 0.00036252 -0.00006219 -0.00041311] [-0.00005776 0.00024966 0.00014630] [-0.00000988 0.00002588 -0.00001421] [-0.00007759 0.00028697 -0.00025902] [ 0.00035638 -0.00014321 0.00054421] [-0.00035638 0.00014321 0.00054421] [ 0.00000988 -0.00002588 -0.00001421] [ 0.00007759 -0.00028697 -0.00025902]] 2024-05-29:00:04:02,903 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.68011531202292 2024-05-29:00:04:02,932 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:02,934 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.68011531202292 2024-05-29:00:04:06,193 INFO [psi4.driver.driver:639] Return gradient(): -155.86387952627146 2024-05-29:00:04:06,193 INFO [psi4.driver.driver:640] [[ 0.00003554 0.00029275 -0.00020018] [ 0.00030513 -0.00006023 0.00047904] [-0.00030513 0.00006023 0.00047904] [-0.00003554 -0.00029275 -0.00020018] [ 0.00000661 -0.00003493 0.00001711] [ 0.00007276 -0.00030280 0.00025516] [-0.00035800 0.00014299 -0.00054692] [ 0.00035800 -0.00014299 -0.00054692] [-0.00000661 0.00003493 0.00001711] [-0.00007276 0.00030280 0.00025516]] 2024-05-29:00:04:06,216 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.67630166241405 2024-05-29:00:04:06,249 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:06,253 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.67630166241405 2024-05-29:00:04:10,516 INFO [psi4.driver.driver:639] Return gradient(): -155.8638791253852 2024-05-29:00:04:10,517 INFO [psi4.driver.driver:640] [[ 0.00001325 0.00004157 -0.00002753] [ 0.00059365 -0.00016281 0.00057021] [-0.00059365 0.00016281 0.00057021] [-0.00001325 -0.00004157 -0.00002753] [-0.00000388 -0.00000955 0.00000848] [-0.00000388 -0.00000643 -0.00000705] [-0.00063167 0.00017469 -0.00053995] [ 0.00063167 -0.00017469 -0.00053995] [ 0.00000388 0.00000955 0.00000848] [ 0.00000388 0.00000643 -0.00000705]] 2024-05-29:00:04:10,540 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.65526719525462 2024-05-29:00:04:10,580 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:10,583 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.65526719525462 2024-05-29:00:04:14,408 INFO [psi4.driver.driver:639] Return gradient(): -155.86387914392495 2024-05-29:00:04:14,408 INFO [psi4.driver.driver:640] [[ 0.00008002 0.00000096 -0.00002689] [-0.00065162 0.00016454 -0.00050115] [ 0.00065162 -0.00016454 -0.00050115] [-0.00008002 -0.00000096 -0.00002689] [ 0.00000052 0.00000059 -0.00000550] [-0.00000109 -0.00000870 0.00000346] [ 0.00063048 -0.00017486 0.00053430] [-0.00063048 0.00017486 0.00053430] [-0.00000052 -0.00000059 -0.00000550] [ 0.00000109 0.00000870 0.00000346]] 2024-05-29:00:04:14,425 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66577964589904 2024-05-29:00:04:14,456 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:14,459 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66577964589904 2024-05-29:00:04:18,213 INFO [psi4.driver.driver:639] Return gradient(): -155.86388043650985 2024-05-29:00:04:18,214 INFO [psi4.driver.driver:640] [[-0.00059082 0.00030550 0.00023280] [ 0.00016633 0.00000709 -0.00000640] [ 0.00022590 0.00000370 0.00007002] [-0.00068538 0.00026455 -0.00028788] [ 0.00033830 -0.00015125 -0.00013912] [ 0.00010336 -0.00014956 0.00004464] [-0.00000360 -0.00000171 0.00002830] [-0.00000514 -0.00000036 -0.00002827] [ 0.00034211 -0.00014283 0.00014276] [ 0.00010896 -0.00013518 -0.00004847]] 2024-05-29:00:04:18,232 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66577723063769 2024-05-29:00:04:18,265 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:18,267 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66577723063769 2024-05-29:00:04:21,977 INFO [psi4.driver.driver:639] Return gradient(): -155.86387974016432 2024-05-29:00:04:21,978 INFO [psi4.driver.driver:640] [[ 0.00044684 -0.00082081 0.00022584] [-0.00004479 0.00013772 -0.00007490] [ 0.00001452 0.00013399 0.00013842] [ 0.00035469 -0.00086495 -0.00028231] [-0.00022603 0.00017740 0.00008422] [-0.00016751 0.00053402 -0.00020862] [ 0.00000537 -0.00001817 -0.00002194] [ 0.00000323 -0.00001662 0.00002250] [-0.00022331 0.00018728 -0.00008154] [-0.00016313 0.00055015 0.00020671]] 2024-05-29:00:04:22,11 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66577946330644 2024-05-29:00:04:22,63 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:22,68 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66577946330644 2024-05-29:00:04:27,72 INFO [psi4.driver.driver:639] Return gradient(): -155.8638806209512 2024-05-29:00:04:27,74 INFO [psi4.driver.driver:640] [[ 0.00008940 0.00018522 -0.00067578] [-0.00009234 -0.00005399 0.00040957] [-0.00003351 -0.00005805 -0.00034733] [-0.00000307 0.00014363 0.00062345] [-0.00003020 0.00002415 0.00010196] [ 0.00005650 -0.00013100 0.00010513] [-0.00000938 -0.00001423 0.00001696] [-0.00001149 -0.00001276 -0.00001643] [-0.00002791 0.00003377 -0.00009982] [ 0.00006209 -0.00011683 -0.00010933]] 2024-05-29:00:04:27,113 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66578196110443 2024-05-29:00:04:27,170 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:27,174 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66578196110443 2024-05-29:00:04:31,88 INFO [psi4.driver.driver:639] Return gradient(): -155.86387949497836 2024-05-29:00:04:31,88 INFO [psi4.driver.driver:640] [[-0.00034888 0.00026363 0.00017373] [-0.00054423 0.00011818 -0.00030757] [-0.00048488 0.00011584 0.00037372] [-0.00044388 0.00022261 -0.00022905] [ 0.00037805 -0.00015093 -0.00024000] [ 0.00010272 -0.00011928 0.00003527] [ 0.00042537 -0.00010157 0.00032890] [ 0.00042494 -0.00010094 -0.00033146] [ 0.00038271 -0.00014289 0.00024382] [ 0.00010808 -0.00010459 -0.00003897]] 2024-05-29:00:04:31,115 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66577370039147 2024-05-29:00:04:31,155 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:31,158 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66577370039147 2024-05-29:00:04:35,390 INFO [psi4.driver.driver:639] Return gradient(): -155.86388048542932 2024-05-29:00:04:35,391 INFO [psi4.driver.driver:640] [[ 0.00025550 -0.00035161 0.00009791] [ 0.00009056 -0.00016748 0.00017793] [ 0.00015096 -0.00017165 -0.00011488] [ 0.00016269 -0.00039500 -0.00015276] [-0.00012762 0.00007588 0.00005921] [-0.00008356 0.00034387 -0.00021081] [-0.00012140 0.00010946 -0.00014262] [-0.00012368 0.00011160 0.00014322] [-0.00012461 0.00008517 -0.00005647] [-0.00007887 0.00035982 0.00020765]] 2024-05-29:00:04:35,420 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66577664611306 2024-05-29:00:04:35,462 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:35,465 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66577664611306 2024-05-29:00:04:39,203 INFO [psi4.driver.driver:639] Return gradient(): -155.86388058559618 2024-05-29:00:04:39,204 INFO [psi4.driver.driver:640] [[-0.00005784 0.00009309 0.00007514] [ 0.00001346 0.00006800 -0.00064844] [ 0.00007265 0.00006478 0.00071136] [-0.00015064 0.00005096 -0.00012865] [-0.00000574 -0.00001230 0.00005571] [ 0.00004221 -0.00010311 0.00007900] [ 0.00002120 -0.00003565 0.00020643] [ 0.00002011 -0.00003443 -0.00020640] [-0.00000291 -0.00000303 -0.00005305] [ 0.00004744 -0.00008833 -0.00008272]] 2024-05-29:00:04:39,231 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66578914571602 2024-05-29:00:04:39,270 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:39,274 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66578914571602 2024-05-29:00:04:42,910 INFO [psi4.driver.driver:639] Return gradient(): -155.86387859108942 2024-05-29:00:04:42,911 INFO [psi4.driver.driver:640] [[ 0.00056578 -0.00010460 -0.00043709] [-0.00022832 0.00003304 -0.00018007] [-0.00016945 0.00002983 0.00024439] [ 0.00046755 -0.00014336 0.00037994] [-0.00071676 0.00034960 0.00035489] [ 0.00016254 -0.00021882 0.00007726] [ 0.00023046 -0.00004910 0.00023767] [ 0.00022933 -0.00004798 -0.00023824] [-0.00070942 0.00035552 -0.00034932] [ 0.00016828 -0.00020416 -0.00008106]] 2024-05-29:00:04:42,932 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66577803716433 2024-05-29:00:04:42,968 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:42,971 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66577803716433 2024-05-29:00:04:46,362 INFO [psi4.driver.driver:639] Return gradient(): -155.86387966129402 2024-05-29:00:04:46,362 INFO [psi4.driver.driver:640] [[-0.00002929 -0.00026015 0.00027959] [ 0.00001558 -0.00001516 0.00005516] [ 0.00007574 -0.00001790 0.00000917] [-0.00012209 -0.00030420 -0.00033585] [ 0.00029845 -0.00026881 -0.00010689] [-0.00023501 0.00051858 -0.00014820] [-0.00003688 0.00003538 -0.00005638] [-0.00003796 0.00003660 0.00005580] [ 0.00030256 -0.00025946 0.00010996] [-0.00023114 0.00053497 0.00014602]] 2024-05-29:00:04:46,380 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66577614842056 2024-05-29:00:04:46,414 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:46,416 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66577614842056 2024-05-29:00:04:50,5 INFO [psi4.driver.driver:639] Return gradient(): -155.8638801746043 2024-05-29:00:04:50,6 INFO [psi4.driver.driver:640] [[-0.00034610 0.00035460 0.00013743] [-0.00005366 0.00002201 -0.00014167] [ 0.00000693 0.00001966 0.00020561] [-0.00044050 0.00031191 -0.00019179] [ 0.00028690 -0.00010293 -0.00028990] [ 0.00015656 -0.00025718 0.00008678] [-0.00003126 -0.00000661 0.00009721] [-0.00003191 -0.00000553 -0.00009797] [ 0.00029141 -0.00009449 0.00029280] [ 0.00016157 -0.00024140 -0.00009013]] 2024-05-29:00:04:50,25 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66579064857716 2024-05-29:00:04:50,56 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:50,59 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66579064857716 2024-05-29:00:04:54,123 INFO [psi4.driver.driver:639] Return gradient(): -155.86387843088087 2024-05-29:00:04:54,125 INFO [psi4.driver.driver:640] [[ 0.00006160 0.00009128 -0.00010027] [-0.00061221 0.00022304 -0.00066375] [-0.00055772 0.00022278 0.00073382] [-0.00003173 0.00004943 0.00004605] [ 0.00000961 -0.00005290 0.00002309] [-0.00006695 -0.00004510 0.00008003] [ 0.00062090 -0.00020642 0.00074732] [ 0.00062539 -0.00020781 -0.00075388] [ 0.00001284 -0.00004391 -0.00002021] [-0.00006180 -0.00003052 -0.00008384]] 2024-05-29:00:04:54,178 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.66578785282748 2024-05-29:00:04:54,216 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:54,219 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.66578785282748 2024-05-29:00:04:58,642 INFO [psi4.driver.driver:639] Return gradient(): -155.86387871934463 2024-05-29:00:04:58,642 INFO [psi4.driver.driver:640] [[-0.00012874 0.00065895 -0.00039873] [ 0.00017660 -0.00007020 0.00035204] [ 0.00023500 -0.00007350 -0.00028722] [-0.00022025 0.00061189 0.00034334] [ 0.00000232 -0.00002703 0.00001157] [ 0.00021247 -0.00068005 0.00042927] [-0.00024920 0.00012826 -0.00037748] [-0.00024924 0.00012959 0.00037607] [ 0.00000523 -0.00001772 -0.00000878] [ 0.00021576 -0.00066047 -0.00043170]] 2024-05-29:00:04:58,667 INFO [psi4.driver.driver_findif:278] 2024-05-29:00:04:58,668 INFO [psi4.driver.driver_findif:278] Computing second-derivative from gradients using projected, symmetry-adapted, cartesian coordinates. 38 gradients passed in, including the reference geometry. 2024-05-29:00:04:59,386 INFO [psi4.optking.molsys:771] Converting Hessian from cartesians to internals. 2024-05-29:00:04:59,390 INFO [psi4.optking.molsys:787] Neglecting force/B-matrix derivative term, only correct at stationary points. 2024-05-29:00:04:59,400 INFO [psi4.optking.molsys:874] Projected (PHP) Hessian matrix 0.437829 0.009336 0.002880 0.066079 0.003296 -0.031273 0.003127 0.000198 0.001265 0.112918 -0.047626 -0.003665 0.030364 0.015995 -0.004729 -0.064474 -0.001712 0.004088 -0.010717 -0.023837 0.000280 0.010923 0.005504 -0.005803 -0.012877 -0.012916 -0.014837 0.002765 -0.006922 -0.008843 -0.002654 -0.000252 -0.007325 0.009336 0.343217 0.002771 0.001577 0.000504 0.000198 0.000261 0.000286 0.000027 0.008310 -0.004027 0.005585 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2024-05-29:00:04:59,401 INFO [psi4.optking.opt_helper:168] Geometry (au) Gradient (au) 1.9660504803 0.4818139769 -1.2239281450 0.0000466197 0.0000210312 -0.0000271266 1.3031382796 0.0000000000 1.3379286405 -0.0000298388 0.0000016125 0.0000319015 -1.3031382796 -0.0000000000 1.3379286405 0.0000298388 -0.0000016125 0.0000319015 -1.9660504803 -0.4818139769 -1.2239281450 -0.0000466197 -0.0000210312 -0.0000271266 3.6352565753 -0.3504465011 -2.1243320210 -0.0000014692 -0.0000045963 0.0000013576 1.3438293438 2.2298806748 -2.0955898855 -0.0000026140 -0.0000073118 -0.0000018810 2.6110041884 -0.4508274479 2.8625375368 0.0000007283 -0.0000006591 -0.0000000614 -2.6110041884 0.4508274479 2.8625375368 -0.0000007283 0.0000006591 -0.0000000614 -3.6352565753 0.3504465011 -2.1243320210 0.0000014692 0.0000045963 0.0000013576 -1.3438293438 -2.2298806748 -2.0955898855 0.0000026140 0.0000073118 -0.0000018810 2024-05-29:00:04:59,401 INFO [psi4.optking.IRCfollowing:61] Beginning IRC from the transition state. 2024-05-29:00:04:59,401 INFO [psi4.optking.IRCfollowing:62] Stepping along lowest Hessian eigenvector. 2024-05-29:00:04:59,411 INFO [psi4.optking.IRCdata:173] Adding IRC point 0 Cartesian Geometry (in Angstroms) C 1.0403891092 0.2549649764 -0.6476748818 C 0.6895910799 0.0000000000 0.7080013461 C -0.6895910799 -0.0000000000 0.7080013461 C -1.0403891092 -0.2549649764 -0.6476748818 H 1.9236949346 -0.1854483019 -1.1241480934 H 0.7111238637 1.1800020356 -1.1089384103 H 1.3816839135 -0.2385676114 1.5147896291 H -1.3816839135 0.2385676114 1.5147896291 H -1.9236949346 0.1854483019 -1.1241480934 H -0.7111238637 -1.1800020356 -1.1089384103 2024-05-29:00:04:59,421 INFO [psi4.optking.IRCfollowing:77] Mass Weighted Hessian in Internals 0.060471 -0.013036 -0.012542 -0.002019 -0.014184 -0.000645 -0.001872 0.000664 0.000593 -0.002814 -0.005826 -0.005750 -0.000198 0.007015 -0.005709 0.008550 -0.000015 0.001557 -0.001165 0.006123 -0.000454 0.001612 0.000010 -0.003259 -0.006007 -0.003929 -0.005962 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-0.002051 0.000299 -0.006264 0.003650 -0.003326 -0.004514 0.008393 -0.001182 -0.005859 0.003184 -0.000773 -0.005449 -0.003792 0.002187 0.015094 2024-05-29:00:04:59,422 INFO [psi4.optking.IRCfollowing:79] Lowest eigenvector of Mass Weighted, Internal Hessian -0.142854 0.003856 -0.013757 0.267420 -0.002879 -0.142854 -0.002879 0.003856 -0.013757 0.372666 -0.190774 -0.004345 0.053000 0.372666 -0.175028 -0.175028 -0.004345 0.053000 -0.190774 0.015994 0.015994 0.143117 0.074818 -0.160315 -0.333853 -0.160315 -0.333853 0.074818 -0.095650 -0.269188 0.006520 -0.095650 -0.269188 2024-05-29:00:04:59,436 INFO [psi4.optking.displace:73] Determining Cartesian step for fragment 1. 2024-05-29:00:04:59,475 INFO [psi4.optking.displace:378] Successfully converged to displaced geometry. 2024-05-29:00:04:59,480 INFO [psi4.optking.displace:379] RMS(dx): 4.873e-09 Max(dx): 1.531e-08 RMS(dq): 1.111e-05 2024-05-29:00:04:59,511 INFO [psi4.optking.displace:132] --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,2) 1.42335 -0.00034 -0.00253 1.42082 R(1,5) 1.09600 -0.00000 -0.00021 1.09579 R(1,6) 1.08484 0.00003 -0.00017 1.08466 R(2,3) 1.37918 -0.00011 0.00196 1.38114 R(2,7) 1.08941 0.00000 0.00001 1.08942 R(3,4) 1.42335 -0.00034 -0.00253 1.42082 R(3,8) 1.08941 0.00000 0.00001 1.08942 R(4,9) 1.09600 -0.00000 -0.00021 1.09579 R(4,10) 1.08484 0.00003 -0.00017 1.08466 B(1,2,3) 104.26810 -0.00000 0.19726 104.46536 B(1,2,7) 126.01638 0.00000 -0.11840 125.89799 B(2,1,5) 122.73247 0.00000 0.05684 122.78932 B(2,1,6) 118.87594 -0.00000 0.12189 118.99783 B(2,3,4) 104.26810 -0.00000 0.19726 104.46536 B(2,3,8) 129.44160 0.00000 -0.09964 129.34196 B(3,2,7) 129.44160 0.00000 -0.09964 129.34196 B(3,4,9) 122.73247 0.00000 0.05684 122.78932 B(3,4,10) 118.87594 -0.00000 0.12189 118.99783 B(4,3,8) 126.01638 0.00000 -0.11840 125.89799 B(5,1,6) 113.72901 -0.00000 0.10016 113.82918 B(9,4,10) 113.72901 -0.00000 0.10016 113.82918 D(1,2,3,4) 21.30264 0.00000 0.22042 21.52306 D(1,2,3,8) -152.87571 0.00000 0.43982 -152.43589 D(2,3,4,9) -145.59890 -0.00000 -0.39252 -145.99142 D(2,3,4,10) 60.13971 0.00000 -1.15930 58.98041 D(3,2,1,5) -145.59890 -0.00000 -0.39252 -145.99142 D(3,2,1,6) 60.13971 0.00000 -1.15930 58.98041 D(4,3,2,7) -152.87571 0.00000 0.43982 -152.43589 D(5,1,2,7) 28.84355 -0.00000 -0.60148 28.24207 D(6,1,2,7) -125.41784 0.00000 -1.36827 -126.78610 D(7,2,3,8) 32.94594 0.00000 0.65922 33.60516 D(8,3,4,9) 28.84355 -0.00000 -0.60148 28.24207 D(8,3,4,10) -125.41784 0.00000 -1.36827 -126.78610 ------------------------------------------------------------------------------- 2024-05-29:00:04:59,518 INFO [psi4.optking.IRCfollowing:188] Computing Dq to First Guess Point 2024-05-29:00:04:59,528 INFO [psi4.optking.displace:73] Determining Cartesian step for fragment 1. 2024-05-29:00:04:59,570 INFO [psi4.optking.displace:378] Successfully converged to displaced geometry. 2024-05-29:00:04:59,571 INFO [psi4.optking.displace:379] RMS(dx): 4.735e-09 Max(dx): 1.476e-08 RMS(dq): 3.327e-05 2024-05-29:00:04:59,598 INFO [psi4.optking.displace:132] --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,2) 1.42082 -0.00034 -0.00253 1.41829 R(1,5) 1.09579 -0.00000 -0.00021 1.09558 R(1,6) 1.08466 0.00003 -0.00017 1.08449 R(2,3) 1.38114 -0.00011 0.00196 1.38310 R(2,7) 1.08942 0.00000 0.00001 1.08943 R(3,4) 1.42082 -0.00034 -0.00253 1.41829 R(3,8) 1.08942 0.00000 0.00001 1.08943 R(4,9) 1.09579 -0.00000 -0.00021 1.09558 R(4,10) 1.08466 0.00003 -0.00017 1.08449 B(1,2,3) 104.46536 -0.00000 0.19702 104.66238 B(1,2,7) 125.89799 0.00000 -0.11864 125.77934 B(2,1,5) 122.78932 0.00000 0.05402 122.84333 B(2,1,6) 118.99783 -0.00000 0.11904 119.11687 B(2,3,4) 104.46536 -0.00000 0.19702 104.66238 B(2,3,8) 129.34196 0.00000 -0.09988 129.24208 B(3,2,7) 129.34196 0.00000 -0.09988 129.24208 B(3,4,9) 122.78932 0.00000 0.05402 122.84333 B(3,4,10) 118.99783 -0.00000 0.11904 119.11687 B(4,3,8) 125.89799 0.00000 -0.11864 125.77934 B(5,1,6) 113.82918 -0.00000 0.09710 113.92628 B(9,4,10) 113.82918 -0.00000 0.09710 113.92628 D(1,2,3,4) 21.52306 0.00000 0.22042 21.74348 D(1,2,3,8) -152.43589 0.00000 0.43982 -151.99607 D(2,3,4,9) -145.99142 -0.00000 -0.39203 -146.38345 D(2,3,4,10) 58.98041 0.00000 -1.15981 57.82060 D(3,2,1,5) -145.99142 -0.00000 -0.39203 -146.38345 D(3,2,1,6) 58.98041 0.00000 -1.15981 57.82060 D(4,3,2,7) -152.43589 0.00000 0.43982 -151.99607 D(5,1,2,7) 28.24207 -0.00000 -0.60097 27.64110 D(6,1,2,7) -126.78610 0.00000 -1.36875 -128.15485 D(7,2,3,8) 33.60516 0.00000 0.65922 34.26437 D(8,3,4,9) 28.24207 -0.00000 -0.60097 27.64110 D(8,3,4,10) -126.78610 0.00000 -1.36875 -128.15485 ------------------------------------------------------------------------------- 2024-05-29:00:04:59,625 INFO [psi4.optking.opt_helper:151] Molsys: ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 1.98679951 0.48275001 -1.21456217 6.000000 12.000000 1.30683806 -0.00414462 1.33179468 6.000000 12.000000 -1.30683806 0.00414462 1.33179468 6.000000 12.000000 -1.98679951 -0.48275001 -1.21456217 1.000000 1.007825 3.66978101 -0.33257379 -2.10289674 1.000000 1.007825 1.32219359 2.20052717 -2.11320059 1.000000 1.007825 2.60768256 -0.47795683 2.85548095 1.000000 1.007825 -2.60768256 0.47795683 2.85548095 1.000000 1.007825 -3.66978101 0.33257379 -2.10289674 1.000000 1.007825 -1.32219359 -2.20052717 -2.11320059 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.680177 1.418288 R(1,5) = 2.070342 1.095578 R(1,6) = 2.049393 1.084492 R(2,3) = 2.613689 1.383105 R(2,7) = 2.058717 1.089426 R(3,4) = 2.680177 1.418288 R(3,8) = 2.058717 1.089426 R(4,9) = 2.070342 1.095578 R(4,10) = 2.049393 1.084492 B(1,2,3) = 1.826703 104.662381 B(1,2,7) = 2.195264 125.779342 B(2,1,5) = 2.144021 122.843334 B(2,1,6) = 2.078982 119.116870 B(2,3,4) = 1.826703 104.662381 B(2,3,8) = 2.255700 129.242081 B(3,2,7) = 2.255700 129.242081 B(3,4,9) = 2.144021 122.843334 B(3,4,10) = 2.078982 119.116870 B(4,3,8) = 2.195264 125.779342 B(5,1,6) = 1.988389 113.926281 B(9,4,10) = 1.988389 113.926281 D(1,2,3,4) = 0.379495 21.743481 D(1,2,3,8) = -2.652832 -151.996073 D(2,3,4,9) = -2.554873 -146.383454 D(2,3,4,10) = 1.009160 57.820598 D(3,2,1,5) = -2.554873 -146.383454 D(3,2,1,6) = 1.009160 57.820598 D(4,3,2,7) = -2.652832 -151.996073 D(5,1,2,7) = 0.482428 27.641095 D(6,1,2,7) = -2.236724 -128.154853 D(7,2,3,8) = 0.598026 34.264373 D(8,3,4,9) = 0.482428 27.641095 D(8,3,4,10) = -2.236724 -128.154853 2024-05-29:00:04:59,678 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'SCF__GUESS': 'READ', 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:04:59,681 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=default, nre=109.60693551289151 2024-05-29:00:05:03,998 INFO [psi4.driver.driver:639] Return gradient(): -155.8641063022664 2024-05-29:00:05:03,999 INFO [psi4.driver.driver:640] [[-0.00476295 -0.00088997 -0.00196309] [-0.00102888 0.00053812 0.00183830] [ 0.00102888 -0.00053812 0.00183830] [ 0.00476295 0.00088997 -0.00196309] [-0.00070931 -0.00049040 -0.00041302] [ 0.00050810 0.00053216 0.00038031] [ 0.00005877 0.00045712 0.00016169] [-0.00005877 -0.00045712 0.00016169] [ 0.00070931 0.00049040 -0.00041302] [-0.00050810 -0.00053216 0.00038031]] 2024-05-29:00:05:04,45 INFO [psi4.driver.task_planner:289] PLANNING FD: dermode=(2, 1) keywords={'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'SCF__GUESS': 'READ', 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'REFERENCE': 'RHF', 'function_kwargs': {}, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__D_CONVERGENCE': 1e-08} findif_kw={'findif_irrep': -1, 'findif_stencil_size': 3, 'findif_step_size': 0.005, 'findif_verbose': 1} kw={'ref_gradient': , 'opt_iter': 2} 2024-05-29:00:05:04,46 INFO [psi4.driver.driver_findif:1190] hessian() using ref_gradient to assess stationary point. 2024-05-29:00:05:04,46 INFO [psi4.driver.driver_findif:269] ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz ---------------------------------------------------------- 2024-05-29:00:05:04,47 INFO [psi4.driver.driver_findif:278] 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. 2024-05-29:00:05:04,47 INFO [psi4.driver.driver_findif:297] Number of atoms is 10. Number of irreps is 2. Number of SALCs is 24. Translations projected? 1. Rotations projected? 1. 2024-05-29:00:05:04,47 INFO [psi4.driver.driver_findif:348] Index of SALCs per irrep: 1 : 0 1 2 3 4 5 6 7 8 9 10 11 12 2 : 13 14 15 16 17 18 19 20 21 22 23 Number of SALCs per irrep: Irrep 1: 13 Irrep 2: 11 2024-05-29:00:05:04,47 INFO [psi4.driver.driver_findif:373] Number of geometries (including reference) is 38. Number of displacements per irrep: Irrep 1: 26 Irrep 2: 11 2024-05-29:00:05:04,171 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60693551289151 2024-05-29:00:05:04,217 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:04,221 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60693551289151 2024-05-29:00:05:08,385 INFO [psi4.driver.driver:639] Return gradient(): -155.86410630234056 2024-05-29:00:05:08,385 INFO [psi4.driver.driver:640] [[-0.00476293 -0.00088990 -0.00196309] [-0.00102898 0.00053802 0.00183836] [ 0.00102898 -0.00053802 0.00183836] [ 0.00476293 0.00088990 -0.00196309] [-0.00070937 -0.00049037 -0.00041298] [ 0.00050815 0.00053208 0.00038034] [ 0.00005866 0.00045715 0.00016157] [-0.00005866 -0.00045715 0.00016157] [ 0.00070937 0.00049037 -0.00041298] [-0.00050815 -0.00053208 0.00038034]] 2024-05-29:00:05:08,405 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.61685903529494 2024-05-29:00:05:08,435 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:08,437 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.61685903529494 2024-05-29:00:05:11,639 INFO [psi4.driver.driver:639] Return gradient(): -155.86409606873625 2024-05-29:00:05:11,640 INFO [psi4.driver.driver:640] [[-0.00510895 -0.00069648 -0.00174948] [-0.00092824 0.00051726 0.00167506] [ 0.00092824 -0.00051726 0.00167506] [ 0.00510895 0.00069648 -0.00174948] [-0.00046367 -0.00057225 -0.00049414] [ 0.00054646 0.00040372 0.00040016] [ 0.00004526 0.00043970 0.00017260] [-0.00004526 -0.00043970 0.00017260] [ 0.00046367 0.00057225 -0.00049414] [-0.00054646 -0.00040372 0.00040016]] 2024-05-29:00:05:11,658 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59701440438968 2024-05-29:00:05:11,689 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:11,691 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59701440438968 2024-05-29:00:05:14,788 INFO [psi4.driver.driver:639] Return gradient(): -155.86411581996214 2024-05-29:00:05:14,789 INFO [psi4.driver.driver:640] [[-0.00441600 -0.00108403 -0.00217693] [-0.00112948 0.00055915 0.00200140] [ 0.00112948 -0.00055915 0.00200140] [ 0.00441600 0.00108403 -0.00217693] [-0.00095527 -0.00040827 -0.00033158] [ 0.00046941 0.00066081 0.00036031] [ 0.00007246 0.00047444 0.00015096] [-0.00007246 -0.00047444 0.00015096] [ 0.00095527 0.00040827 -0.00033158] [-0.00046941 -0.00066081 0.00036031]] 2024-05-29:00:05:14,808 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60895805524429 2024-05-29:00:05:14,842 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:14,844 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60895805524429 2024-05-29:00:05:18,165 INFO [psi4.driver.driver:639] Return gradient(): -155.86410434831515 2024-05-29:00:05:18,166 INFO [psi4.driver.driver:640] [[-0.00443574 -0.00159037 -0.00179982] [-0.00103916 0.00065564 0.00177422] [ 0.00103916 -0.00065564 0.00177422] [ 0.00443574 0.00159037 -0.00179982] [-0.00088278 -0.00034000 -0.00033636] [ 0.00034486 0.00091494 0.00021267] [ 0.00007126 0.00046972 0.00015351] [-0.00007126 -0.00046972 0.00015351] [ 0.00088278 0.00034000 -0.00033636] [-0.00034486 -0.00091494 0.00021267]] 2024-05-29:00:05:18,186 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60490381512207 2024-05-29:00:05:18,219 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:18,222 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60490381512207 2024-05-29:00:05:21,314 INFO [psi4.driver.driver:639] Return gradient(): -155.8641061202499 2024-05-29:00:05:21,315 INFO [psi4.driver.driver:640] [[-0.00509041 -0.00018728 -0.00212765] [-0.00101902 0.00042000 0.00190275] [ 0.00101902 -0.00042000 0.00190275] [ 0.00509041 0.00018728 -0.00212765] [-0.00053629 -0.00064103 -0.00048941] [ 0.00067200 0.00014754 0.00054909] [ 0.00004573 0.00044464 0.00016937] [-0.00004573 -0.00044464 0.00016937] [ 0.00053629 0.00064103 -0.00048941] [-0.00067200 -0.00014754 0.00054909]] 2024-05-29:00:05:21,334 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59293726243367 2024-05-29:00:05:21,366 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:21,368 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59293726243367 2024-05-29:00:05:24,430 INFO [psi4.driver.driver:639] Return gradient(): -155.864100033358 2024-05-29:00:05:24,430 INFO [psi4.driver.driver:640] [[-0.00448051 -0.00070008 -0.00264956] [-0.00100875 0.00045684 0.00225807] [ 0.00100875 -0.00045684 0.00225807] [ 0.00448051 0.00070008 -0.00264956] [-0.00082314 -0.00042220 -0.00025792] [ 0.00051227 0.00034509 0.00048652] [ 0.00005200 0.00042349 0.00016706] [-0.00005200 -0.00042349 0.00016706] [ 0.00082314 0.00042220 -0.00025792] [-0.00051227 -0.00034509 0.00048652]] 2024-05-29:00:05:24,452 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.62094390071202 2024-05-29:00:05:24,483 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:24,485 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.62094390071202 2024-05-29:00:05:27,612 INFO [psi4.driver.driver:639] Return gradient(): -155.86411069155682 2024-05-29:00:05:27,613 INFO [psi4.driver.driver:640] [[-0.00504587 -0.00108033 -0.00127468] [-0.00104851 0.00061995 0.00141688] [ 0.00104851 -0.00061995 0.00141688] [ 0.00504587 0.00108033 -0.00127468] [-0.00059558 -0.00055863 -0.00056831] [ 0.00050393 0.00071917 0.00027390] [ 0.00006561 0.00049076 0.00015641] [-0.00006561 -0.00049076 0.00015641] [ 0.00059558 0.00055863 -0.00056831] [-0.00050393 -0.00071917 0.00027390]] 2024-05-29:00:05:27,633 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.61735901323775 2024-05-29:00:05:27,663 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:27,665 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.61735901323775 2024-05-29:00:05:31,258 INFO [psi4.driver.driver:639] Return gradient(): -155.8641030431382 2024-05-29:00:05:31,259 INFO [psi4.driver.driver:640] [[-0.00466317 -0.00088608 -0.00194790] [-0.00216507 0.00059023 0.00172469] [ 0.00216507 -0.00059023 0.00172469] [ 0.00466317 0.00088608 -0.00194790] [-0.00069478 -0.00047052 -0.00042579] [ 0.00048353 0.00051273 0.00036845] [ 0.00022643 0.00037708 0.00028470] [-0.00022643 -0.00037708 0.00028470] [ 0.00069478 0.00047052 -0.00042579] [-0.00048353 -0.00051273 0.00036845]] 2024-05-29:00:05:31,283 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59652693511525 2024-05-29:00:05:31,318 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:31,321 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59652693511525 2024-05-29:00:05:34,816 INFO [psi4.driver.driver:639] Return gradient(): -155.86410724771173 2024-05-29:00:05:34,818 INFO [psi4.driver.driver:640] [[-0.00486282 -0.00089388 -0.00197829] [ 0.00010158 0.00048590 0.00195239] [-0.00010158 -0.00048590 0.00195239] [ 0.00486282 0.00089388 -0.00197829] [-0.00072375 -0.00051032 -0.00040027] [ 0.00053265 0.00055166 0.00039208] [-0.00010909 0.00053726 0.00003831] [ 0.00010909 -0.00053726 0.00003831] [ 0.00072375 0.00051032 -0.00040027] [-0.00053265 -0.00055166 0.00039208]] 2024-05-29:00:05:34,837 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60589727841649 2024-05-29:00:05:34,867 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:34,869 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60589727841649 2024-05-29:00:05:39,454 INFO [psi4.driver.driver:639] Return gradient(): -155.8641075810196 2024-05-29:00:05:39,455 INFO [psi4.driver.driver:640] [[-0.00455431 -0.00123100 -0.00196563] [-0.00097881 0.00031174 0.00198193] [ 0.00097881 -0.00031174 0.00198193] [ 0.00455431 0.00123100 -0.00196563] [-0.00083728 -0.00038859 -0.00034218] [ 0.00040044 0.00077637 0.00024343] [ 0.00001407 0.00053567 0.00008664] [-0.00001407 -0.00053567 0.00008664] [ 0.00083728 0.00038859 -0.00034218] [-0.00040044 -0.00077637 0.00024343]] 2024-05-29:00:05:39,484 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60795793984396 2024-05-29:00:05:39,527 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:39,530 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60795793984397 2024-05-29:00:05:42,904 INFO [psi4.driver.driver:639] Return gradient(): -155.86410372405902 2024-05-29:00:05:42,905 INFO [psi4.driver.driver:640] [[-0.00497166 -0.00054837 -0.00196088] [-0.00107884 0.00076504 0.00169427] [ 0.00107884 -0.00076504 0.00169427] [ 0.00497166 0.00054837 -0.00196088] [-0.00058112 -0.00059256 -0.00048401] [ 0.00061563 0.00028767 0.00051747] [ 0.00010399 0.00037819 0.00023733] [-0.00010399 -0.00037819 0.00023733] [ 0.00058112 0.00059256 -0.00048401] [-0.00061563 -0.00028767 0.00051747]] 2024-05-29:00:05:42,929 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.61426128979143 2024-05-29:00:05:42,966 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:42,968 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.61426128979141 2024-05-29:00:05:47,241 INFO [psi4.driver.driver:639] Return gradient(): -155.86410567255604 2024-05-29:00:05:47,242 INFO [psi4.driver.driver:640] [[-0.00474643 -0.00078240 -0.00217651] [-0.00125465 0.00071007 0.00115996] [ 0.00125465 -0.00071007 0.00115996] [ 0.00474643 0.00078240 -0.00217651] [-0.00090720 -0.00044633 -0.00021729] [ 0.00055239 0.00033086 0.00059250] [ 0.00038662 0.00033495 0.00064552] [-0.00038662 -0.00033495 0.00064552] [ 0.00090720 0.00044633 -0.00021729] [-0.00055239 -0.00033086 0.00059250]] 2024-05-29:00:05:47,272 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59961376056134 2024-05-29:00:05:47,317 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:47,321 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59961376056134 2024-05-29:00:05:50,857 INFO [psi4.driver.driver:639] Return gradient(): -155.86410306677652 2024-05-29:00:05:50,858 INFO [psi4.driver.driver:640] [[-0.00477936 -0.00099737 -0.00174912] [-0.00080063 0.00036556 0.00251797] [ 0.00080063 -0.00036556 0.00251797] [ 0.00477936 0.00099737 -0.00174912] [-0.00051181 -0.00053437 -0.00060888] [ 0.00046391 0.00073301 0.00016800] [-0.00027113 0.00058008 -0.00032377] [ 0.00027113 -0.00058008 -0.00032377] [ 0.00051181 0.00053437 -0.00060888] [-0.00046391 -0.00073301 0.00016800]] 2024-05-29:00:05:50,877 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.61944533020069 2024-05-29:00:05:50,908 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:50,911 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.61944533020072 2024-05-29:00:05:54,404 INFO [psi4.driver.driver:639] Return gradient(): -155.86409840801443 2024-05-29:00:05:54,405 INFO [psi4.driver.driver:640] [[-0.00389973 -0.00125508 -0.00225395] [-0.00097692 0.00054007 0.00177062] [ 0.00097692 -0.00054007 0.00177062] [ 0.00389973 0.00125508 -0.00225395] [-0.00154678 -0.00010019 -0.00001629] [ 0.00051672 0.00053773 0.00035099] [ 0.00005363 0.00045679 0.00015281] [-0.00005363 -0.00045679 0.00015281] [ 0.00154678 0.00010019 -0.00001629] [-0.00051672 -0.00053773 0.00035099]] 2024-05-29:00:05:54,425 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59444630351233 2024-05-29:00:05:54,456 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:54,459 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59444630351233 2024-05-29:00:05:57,884 INFO [psi4.driver.driver:639] Return gradient(): -155.86410821362867 2024-05-29:00:05:57,885 INFO [psi4.driver.driver:640] [[-0.00561962 -0.00052855 -0.00167683] [-0.00108146 0.00053561 0.00190623] [ 0.00108146 -0.00053561 0.00190623] [ 0.00561962 0.00052855 -0.00167683] [ 0.00012172 -0.00087613 -0.00080486] [ 0.00049969 0.00052601 0.00040984] [ 0.00006322 0.00045761 0.00016981] [-0.00006322 -0.00045761 0.00016981] [-0.00012172 0.00087613 -0.00080486] [-0.00049969 -0.00052601 0.00040984]] 2024-05-29:00:05:57,908 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60095640958045 2024-05-29:00:05:57,941 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:05:57,945 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60095640958045 2024-05-29:00:06:01,416 INFO [psi4.driver.driver:639] Return gradient(): -155.86410134006948 2024-05-29:00:06:01,417 INFO [psi4.driver.driver:640] [[-0.00476187 -0.00105104 -0.00166872] [-0.00091354 0.00046249 0.00180611] [ 0.00091354 -0.00046249 0.00180611] [ 0.00476187 0.00105104 -0.00166872] [-0.00042692 -0.00074040 -0.00049275] [ 0.00024494 0.00092954 0.00025429] [ 0.00003059 0.00051629 0.00010527] [-0.00003059 -0.00051629 0.00010527] [ 0.00042692 0.00074040 -0.00049275] [-0.00024494 -0.00092954 0.00025429]] 2024-05-29:00:06:01,436 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.6129048130069 2024-05-29:00:06:01,468 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:01,470 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.6129048130069 2024-05-29:00:06:04,714 INFO [psi4.driver.driver:639] Return gradient(): -155.86410834019566 2024-05-29:00:06:04,714 INFO [psi4.driver.driver:640] [[-0.00476411 -0.00072791 -0.00225830] [-0.00114383 0.00061477 0.00186988] [ 0.00114383 -0.00061477 0.00186988] [ 0.00476411 0.00072791 -0.00225830] [-0.00099168 -0.00024090 -0.00033353] [ 0.00077135 0.00013411 0.00050679] [ 0.00008813 0.00039745 0.00021933] [-0.00008813 -0.00039745 0.00021933] [ 0.00099168 0.00024090 -0.00033353] [-0.00077135 -0.00013411 0.00050679]] 2024-05-29:00:06:04,735 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59953773205461 2024-05-29:00:06:04,766 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:04,769 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59953773205461 2024-05-29:00:06:08,10 INFO [psi4.driver.driver:639] Return gradient(): -155.8641010242132 2024-05-29:00:06:08,10 INFO [psi4.driver.driver:640] [[-0.00503123 -0.00059348 -0.00175456] [-0.00122228 0.00068019 0.00147920] [ 0.00122228 -0.00068019 0.00147920] [ 0.00503123 0.00059348 -0.00175456] [-0.00038432 -0.00062033 -0.00069063] [ 0.00058056 0.00033373 0.00050533] [ 0.00027370 0.00037441 0.00046488] [-0.00027370 -0.00037441 0.00046488] [ 0.00038432 0.00062033 -0.00069063] [-0.00058056 -0.00033373 0.00050533]] 2024-05-29:00:06:08,30 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.61432984897193 2024-05-29:00:06:08,60 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:08,63 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.61432984897195 2024-05-29:00:06:11,314 INFO [psi4.driver.driver:639] Return gradient(): -155.8641087533688 2024-05-29:00:06:11,315 INFO [psi4.driver.driver:640] [[-0.00449398 -0.00118667 -0.00217120] [-0.00083444 0.00039587 0.00219797] [ 0.00083444 -0.00039587 0.00219797] [ 0.00449398 0.00118667 -0.00217120] [-0.00103519 -0.00036021 -0.00013576] [ 0.00043557 0.00073045 0.00025519] [-0.00015693 0.00054011 -0.00014206] [ 0.00015693 -0.00054011 -0.00014206] [ 0.00103519 0.00036021 -0.00013576] [-0.00043557 -0.00073045 0.00025519]] 2024-05-29:00:06:11,335 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60917458823069 2024-05-29:00:06:11,369 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:11,372 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60917458823069 2024-05-29:00:06:14,591 INFO [psi4.driver.driver:639] Return gradient(): -155.86411158527974 2024-05-29:00:06:14,592 INFO [psi4.driver.driver:640] [[-0.00480943 -0.00094812 -0.00212948] [-0.00120437 0.00060965 0.00189279] [ 0.00120437 -0.00060965 0.00189279] [ 0.00480943 0.00094812 -0.00212948] [-0.00070170 -0.00054519 -0.00038981] [ 0.00039202 0.00058387 0.00040042] [ 0.00008587 0.00040473 0.00023029] [-0.00008587 -0.00040473 0.00023029] [ 0.00070170 0.00054519 -0.00038981] [-0.00039202 -0.00058387 0.00040042]] 2024-05-29:00:06:14,615 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60467908202989 2024-05-29:00:06:14,648 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:14,650 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60467908202989 2024-05-29:00:06:17,849 INFO [psi4.driver.driver:639] Return gradient(): -155.86410028739257 2024-05-29:00:06:17,849 INFO [psi4.driver.driver:640] [[-0.00471598 -0.00083306 -0.00179601] [-0.00085358 0.00046689 0.00178328] [ 0.00085358 -0.00046689 0.00178328] [ 0.00471598 0.00083306 -0.00179601] [-0.00071676 -0.00043553 -0.00043625] [ 0.00062346 0.00048153 0.00035960] [ 0.00003211 0.00050917 0.00009354] [-0.00003211 -0.00050917 0.00009354] [ 0.00071676 0.00043553 -0.00043625] [-0.00062346 -0.00048153 0.00035960]] 2024-05-29:00:06:17,869 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.61905757355842 2024-05-29:00:06:17,900 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:17,903 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.61905757355842 2024-05-29:00:06:21,215 INFO [psi4.driver.driver:639] Return gradient(): -155.86410550346818 2024-05-29:00:06:21,215 INFO [psi4.driver.driver:640] [[-0.00512584 -0.00010695 -0.00235604] [-0.00101633 0.00046299 0.00191452] [ 0.00101633 -0.00046299 0.00191452] [ 0.00512584 0.00010695 -0.00235604] [-0.00072344 -0.00047483 -0.00043735] [ 0.00083490 -0.00029766 0.00076882] [ 0.00003848 0.00050997 0.00011421] [-0.00003848 -0.00050997 0.00011421] [ 0.00072344 0.00047483 -0.00043735] [-0.00083490 0.00029766 0.00076882]] 2024-05-29:00:06:21,238 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59482458650088 2024-05-29:00:06:21,270 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:21,273 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59482458650088 2024-05-29:00:06:24,950 INFO [psi4.driver.driver:639] Return gradient(): -155.86410173511513 2024-05-29:00:06:24,951 INFO [psi4.driver.driver:640] [[-0.00440329 -0.00166694 -0.00157463] [-0.00104244 0.00061263 0.00176251] [ 0.00104244 -0.00061263 0.00176251] [ 0.00440329 0.00166694 -0.00157463] [-0.00069558 -0.00050585 -0.00038850] [ 0.00018481 0.00135603 -0.00000386] [ 0.00007855 0.00040430 0.00020869] [-0.00007855 -0.00040430 0.00020869] [ 0.00069558 0.00050585 -0.00038850] [-0.00018481 -0.00135603 -0.00000386]] 2024-05-29:00:06:24,972 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59246547639866 2024-05-29:00:06:25,3 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:25,6 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59246547639866 2024-05-29:00:06:28,181 INFO [psi4.driver.driver:639] Return gradient(): -155.86410526067846 2024-05-29:00:06:28,182 INFO [psi4.driver.driver:640] [[-0.00474139 -0.00116401 -0.00177995] [-0.00135678 0.00060597 0.00139474] [ 0.00135678 -0.00060597 0.00139474] [ 0.00474139 0.00116401 -0.00177995] [-0.00071864 -0.00046121 -0.00042889] [ 0.00042211 0.00083218 0.00011284] [ 0.00041148 0.00030714 0.00070540] [-0.00041148 -0.00030714 0.00070540] [ 0.00071864 0.00046121 -0.00042889] [-0.00042211 -0.00083218 0.00011284]] 2024-05-29:00:06:28,199 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.62140963609917 2024-05-29:00:06:28,230 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:28,232 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.62140963609917 2024-05-29:00:06:31,490 INFO [psi4.driver.driver:639] Return gradient(): -155.86410329971548 2024-05-29:00:06:31,491 INFO [psi4.driver.driver:640] [[-0.00478460 -0.00061516 -0.00214582] [-0.00069844 0.00046932 0.00228381] [ 0.00069844 -0.00046932 0.00228381] [ 0.00478460 0.00061516 -0.00214582] [-0.00069998 -0.00051964 -0.00039715] [ 0.00059434 0.00023124 0.00064755] [-0.00029662 0.00060814 -0.00038417] [ 0.00029662 -0.00060814 -0.00038417] [ 0.00069998 0.00051964 -0.00039715] [-0.00059434 -0.00023124 0.00064755]] 2024-05-29:00:06:31,512 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.61744903723964 2024-05-29:00:06:31,542 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:31,545 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.61744903723964 2024-05-29:00:06:34,773 INFO [psi4.driver.driver:639] Return gradient(): -155.86410382429713 2024-05-29:00:06:34,774 INFO [psi4.driver.driver:640] [[-0.00479742 -0.00086856 -0.00196408] [-0.00040862 0.00036531 0.00237679] [ 0.00040862 -0.00036531 0.00237679] [ 0.00479742 0.00086856 -0.00196408] [-0.00071183 -0.00049562 -0.00040602] [ 0.00050720 0.00053348 0.00037485] [-0.00057080 0.00064234 -0.00037737] [ 0.00057080 -0.00064234 -0.00037737] [ 0.00071183 0.00049562 -0.00040602] [-0.00050720 -0.00053348 0.00037485]] 2024-05-29:00:06:34,794 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.59642965086371 2024-05-29:00:06:34,826 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:34,829 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.59642965086371 2024-05-29:00:06:38,17 INFO [psi4.driver.driver:639] Return gradient(): -155.86410419371177 2024-05-29:00:06:38,18 INFO [psi4.driver.driver:640] [[-0.00472853 -0.00091119 -0.00196219] [-0.00164723 0.00070968 0.00130485] [ 0.00164723 -0.00070968 0.00130485] [ 0.00472853 0.00091119 -0.00196219] [-0.00070692 -0.00048510 -0.00041992] [ 0.00050910 0.00053065 0.00038581] [ 0.00068598 0.00027300 0.00069565] [-0.00068598 -0.00027300 0.00069565] [ 0.00070692 0.00048510 -0.00041992] [-0.00050910 -0.00053065 0.00038581]] 2024-05-29:00:06:38,38 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60693472562737 2024-05-29:00:06:38,68 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:38,71 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60693472562737 2024-05-29:00:06:41,418 INFO [psi4.driver.driver:639] Return gradient(): -155.86410528777543 2024-05-29:00:06:41,418 INFO [psi4.driver.driver:640] [[-0.00541685 -0.00060043 -0.00170562] [-0.00082867 0.00054412 0.00179325] [ 0.00122933 -0.00053198 0.00188330] [ 0.00410759 0.00118039 -0.00222142] [-0.00036438 -0.00063652 -0.00055334] [ 0.00062121 0.00038369 0.00043314] [ 0.00005423 0.00045610 0.00018973] [-0.00006308 -0.00045818 0.00013348] [ 0.00105534 0.00034340 -0.00027166] [-0.00039474 -0.00068063 0.00032751]] 2024-05-29:00:06:41,439 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.6069319052794 2024-05-29:00:06:41,477 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:41,481 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.6069319052794 2024-05-29:00:06:44,907 INFO [psi4.driver.driver:639] Return gradient(): -155.86410465333861 2024-05-29:00:06:44,907 INFO [psi4.driver.driver:640] [[-0.00435566 -0.00171323 -0.00169669] [-0.00104355 0.00067445 0.00172650] [ 0.00101405 -0.00040210 0.00194987] [ 0.00517136 0.00006458 -0.00223168] [-0.00093103 -0.00031250 -0.00033370] [ 0.00033253 0.00105782 0.00016914] [ 0.00006368 0.00044054 0.00013922] [-0.00005436 -0.00047351 0.00018460] [ 0.00048756 0.00066887 -0.00049228] [-0.00068469 -0.00000493 0.00059339]] 2024-05-29:00:06:44,927 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60693446523102 2024-05-29:00:06:44,960 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:44,963 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60693446523102 2024-05-29:00:06:48,823 INFO [psi4.driver.driver:639] Return gradient(): -155.86410547858978 2024-05-29:00:06:48,824 INFO [psi4.driver.driver:640] [[-0.00472440 -0.00071119 -0.00262222] [-0.00109553 0.00047979 0.00222370] [ 0.00096208 -0.00059650 0.00145171] [ 0.00480213 0.00106848 -0.00130211] [-0.00073634 -0.00046416 -0.00031349] [ 0.00057383 0.00039948 0.00049490] [ 0.00004792 0.00044303 0.00017839] [-0.00006937 -0.00047127 0.00014467] [ 0.00068225 0.00051674 -0.00051277] [-0.00044243 -0.00066448 0.00026558]] 2024-05-29:00:06:48,867 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60693696555914 2024-05-29:00:06:48,908 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:48,911 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60693696555914 2024-05-29:00:06:53,641 INFO [psi4.driver.driver:639] Return gradient(): -155.86410435437412 2024-05-29:00:06:53,642 INFO [psi4.driver.driver:640] [[-0.00517180 -0.00064165 -0.00176765] [-0.00154043 0.00066149 0.00150042] [ 0.00051710 -0.00041376 0.00217847] [ 0.00435223 0.00113923 -0.00215958] [-0.00032209 -0.00063654 -0.00065526] [ 0.00061964 0.00041287 0.00042507] [ 0.00047993 0.00035078 0.00048838] [ 0.00036358 -0.00056417 -0.00016745] [ 0.00109833 0.00034309 -0.00016967] [-0.00039646 -0.00065129 0.00033564]] 2024-05-29:00:06:53,667 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60692861589816 2024-05-29:00:06:53,712 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:53,714 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60692861589816 2024-05-29:00:06:57,270 INFO [psi4.driver.driver:639] Return gradient(): -155.8641053590274 2024-05-29:00:06:57,271 INFO [psi4.driver.driver:640] [[-0.00454783 -0.00125373 -0.00183043] [-0.00090148 0.00036560 0.00199088] [ 0.00115693 -0.00071168 0.00168496] [ 0.00497856 0.00052501 -0.00209631] [-0.00083529 -0.00041305 -0.00035882] [ 0.00041985 0.00087603 0.00016887] [-0.00006940 0.00057223 0.00001244] [-0.00018776 -0.00034112 0.00031176] [ 0.00058328 0.00056791 -0.00046727] [-0.00059687 -0.00018714 0.00059229]] 2024-05-29:00:06:57,295 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60693163342378 2024-05-29:00:06:57,336 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:06:57,339 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60693163342378 2024-05-29:00:07:00,803 INFO [psi4.driver.driver:639] Return gradient(): -155.86410545116104 2024-05-29:00:07:00,804 INFO [psi4.driver.driver:640] [[-0.00487495 -0.00081619 -0.00185976] [-0.00098234 0.00060821 0.00115387] [ 0.00107462 -0.00046852 0.00252161] [ 0.00465148 0.00096389 -0.00206560] [-0.00071340 -0.00049877 -0.00035868] [ 0.00055687 0.00043373 0.00046547] [ 0.00007986 0.00042011 0.00036907] [-0.00003786 -0.00049406 -0.00004514] [ 0.00070489 0.00048224 -0.00046757] [-0.00045920 -0.00063067 0.00029511]] 2024-05-29:00:07:00,825 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.6069443826736 2024-05-29:00:07:00,858 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:07:00,862 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.6069443826736 2024-05-29:00:07:04,475 INFO [psi4.driver.driver:639] Return gradient(): -155.86410340656474 2024-05-29:00:07:04,475 INFO [psi4.driver.driver:640] [[-0.00424118 -0.00100233 -0.00237882] [-0.00122568 0.00057134 0.00162840] [ 0.00083148 -0.00050470 0.00204872] [ 0.00527948 0.00078059 -0.00155026] [-0.00143919 -0.00014027 -0.00006233] [ 0.00068447 0.00031256 0.00046720] [ 0.00028739 0.00040576 0.00039766] [ 0.00017034 -0.00050871 -0.00007501] [-0.00001577 0.00083712 -0.00076070] [-0.00033138 -0.00075137 0.00029351]] 2024-05-29:00:07:04,495 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60693257994822 2024-05-29:00:07:04,529 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:07:04,532 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60693257994822 2024-05-29:00:07:08,269 INFO [psi4.driver.driver:639] Return gradient(): -155.86410460306064 2024-05-29:00:07:08,269 INFO [psi4.driver.driver:640] [[-0.00483205 -0.00115889 -0.00165826] [-0.00098069 0.00051687 0.00186381] [ 0.00107747 -0.00055897 0.00181326] [ 0.00469438 0.00061932 -0.00226983] [-0.00041140 -0.00074568 -0.00051482] [ 0.00027014 0.00103779 0.00023013] [ 0.00001923 0.00049670 0.00010255] [-0.00009794 -0.00041761 0.00022055] [ 0.00100819 0.00023540 -0.00031098] [-0.00074735 -0.00002509 0.00053196]] 2024-05-29:00:07:08,289 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60693105992833 2024-05-29:00:07:08,324 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:07:08,326 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60693105992833 2024-05-29:00:07:11,633 INFO [psi4.driver.driver:639] Return gradient(): -155.8641050465465 2024-05-29:00:07:11,634 INFO [psi4.driver.driver:640] [[-0.00516343 -0.00055738 -0.00180920] [-0.00105267 0.00055681 0.00166336] [ 0.00100524 -0.00051955 0.00201290] [ 0.00436160 0.00122242 -0.00211694] [-0.00042277 -0.00058353 -0.00070028] [ 0.00067723 0.00028041 0.00047548] [ 0.00002731 0.00045075 0.00026019] [-0.00009044 -0.00046339 0.00006349] [ 0.00099678 0.00039690 -0.00012596] [-0.00033887 -0.00078338 0.00028532]] 2024-05-29:00:07:11,655 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60694552576403 2024-05-29:00:07:11,687 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:07:11,689 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60694552576403 2024-05-29:00:07:15,81 INFO [psi4.driver.driver:639] Return gradient(): -155.864103312699 2024-05-29:00:07:15,82 INFO [psi4.driver.driver:640] [[-0.00474427 -0.00083105 -0.00203338] [-0.00160898 0.00076954 0.00114207] [ 0.00044388 -0.00030345 0.00254083] [ 0.00478143 0.00094898 -0.00189273] [-0.00069706 -0.00053784 -0.00039017] [ 0.00044054 0.00050540 0.00045847] [ 0.00067482 0.00024074 0.00090780] [ 0.00056331 -0.00067635 -0.00059105] [ 0.00072200 0.00044267 -0.00043562] [-0.00057580 -0.00055879 0.00030216]] 2024-05-29:00:07:15,101 INFO [psi4.driver.task_base:172] <<< JSON launch ... c2 109.60694299344158 2024-05-29:00:07:15,133 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__D_CONVERGENCE': 1e-08, 'ENSURE_BT_CONVERGENCE': 1, 'SCF__E_CONVERGENCE': 1e-08, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'SCF__INTS_TOLERANCE': 1e-12, 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(Z)', 'REFERENCE': 'RHF', 'function_kwargs': {}} 2024-05-29:00:07:15,135 INFO [psi4.driver.driver:636] Compute gradient(): method=b3pw91, basis=6-31+g(d), molecule=C4H6, nre=109.60694299344158 2024-05-29:00:07:18,565 INFO [psi4.driver.driver:639] Return gradient(): -155.8641035558593 2024-05-29:00:07:18,565 INFO [psi4.driver.driver:640] [[-0.00495484 -0.00025738 -0.00234844] [-0.00082552 0.00046091 0.00215665] [ 0.00123058 -0.00061589 0.00152068] [ 0.00457309 0.00151788 -0.00157892] [-0.00070475 -0.00051323 -0.00040277] [ 0.00074115 -0.00013503 0.00082641] [-0.00018979 0.00059171 -0.00021558] [-0.00030649 -0.00032238 0.00053825] [ 0.00071348 0.00046790 -0.00042341] [-0.00027697 -0.00119479 -0.00006450]] 2024-05-29:00:07:18,586 INFO [psi4.driver.driver_findif:278] 2024-05-29:00:07:18,587 INFO [psi4.driver.driver_findif:278] Computing second-derivative from gradients using projected, symmetry-adapted, cartesian coordinates. 38 gradients passed in, including the reference geometry. 2024-05-29:00:07:18,863 INFO [psi4.optking.molsys:771] Converting Hessian from cartesians to internals. 2024-05-29:00:07:18,866 INFO [psi4.optking.molsys:787] Neglecting force/B-matrix derivative term, only correct at stationary points. 2024-05-29:00:07:18,872 INFO [psi4.optking.molsys:874] Projected (PHP) Hessian matrix 0.445107 0.009181 0.002513 0.067814 0.003315 -0.030843 0.002931 0.000037 0.001391 0.113837 -0.047772 -0.003815 0.030413 0.018686 -0.005989 -0.065134 -0.001943 0.004047 -0.012045 -0.023937 0.000172 0.011717 0.005747 -0.006406 -0.012884 -0.013066 -0.015264 0.003117 -0.006826 -0.009024 -0.002853 -0.000313 -0.006791 0.009181 0.344239 0.002726 0.002011 0.000522 0.000037 0.000248 0.000325 0.000017 0.009207 -0.004539 0.005315 -0.012101 -0.000122 0.000986 -0.004671 0.000358 -0.000012 -0.000862 0.007526 -0.000401 -0.000988 -0.000934 0.000147 0.000399 0.001220 -0.002445 -0.000851 0.001033 -0.002632 -0.000798 0.000246 0.000497 0.002513 0.002726 0.367716 0.002171 -0.000133 0.001391 0.000187 0.000017 -0.000032 -0.000258 0.001775 -0.008628 -0.001322 0.005599 -0.002664 -0.001323 -0.000396 -0.000034 -0.002822 0.010183 0.000205 0.001931 0.000885 -0.001214 -0.000635 -0.001138 -0.004239 -0.000122 0.000574 -0.002527 -0.001168 -0.000230 0.000349 0.067814 0.002011 0.002171 0.445395 0.005934 0.067814 0.005934 0.002011 0.002171 -0.030510 0.008964 0.015866 -0.015525 -0.030510 0.020940 0.020940 0.015866 -0.015525 0.008964 -0.005306 -0.005306 -0.005715 0.000413 0.021195 0.036656 0.021195 0.036656 0.000413 0.016462 0.031923 0.006541 0.016462 0.031923 0.003315 0.000522 -0.000133 0.005934 0.357270 0.002931 0.000386 0.000248 0.000187 -0.015805 0.007617 -0.000466 0.001378 0.005836 -0.002406 0.008145 0.001165 -0.000727 -0.003375 -0.000473 -0.000579 -0.000399 -0.000836 -0.001357 -0.000809 -0.000076 -0.001215 -0.000133 -0.000209 -0.001347 -0.000569 -0.000892 -0.000343 -0.030843 0.000037 0.001391 0.067814 0.002931 0.445107 0.003315 0.009181 0.002513 0.018686 -0.012045 -0.001943 0.004047 0.113837 -0.065134 -0.005989 -0.003815 0.030413 -0.047772 0.000172 -0.023937 0.011717 0.003117 -0.013066 -0.015264 -0.006406 -0.012884 0.005747 -0.000313 -0.006791 -0.002853 -0.006826 -0.009024 0.002931 0.000248 0.000187 0.005934 0.000386 0.003315 0.357270 0.000522 -0.000133 0.005836 -0.003375 0.001165 -0.000727 -0.015805 0.008145 -0.002406 -0.000466 0.001378 0.007617 -0.000579 -0.000473 -0.000399 -0.000133 -0.000076 -0.001215 -0.001357 -0.000809 -0.000836 -0.000892 -0.000343 -0.000569 -0.000209 -0.001347 0.000037 0.000325 0.000017 0.002011 0.000248 0.009181 0.000522 0.344239 0.002726 -0.000122 -0.000862 0.000358 -0.000012 0.009207 -0.004671 0.000986 0.005315 -0.012101 -0.004539 -0.000401 0.007526 -0.000988 -0.000851 0.001220 -0.002445 0.000147 0.000399 -0.000934 0.000246 0.000497 -0.000798 0.001033 -0.002632 0.001391 0.000017 -0.000032 0.002171 0.000187 0.002513 -0.000133 0.002726 0.367716 0.005599 -0.002822 -0.000396 -0.000034 -0.000258 -0.001323 -0.002664 -0.008628 -0.001322 0.001775 0.000205 0.010183 0.001931 -0.000122 -0.001138 -0.004239 -0.001214 -0.000635 0.000885 -0.000230 0.000349 -0.001168 0.000574 -0.002527 0.113837 0.009207 -0.000258 -0.030510 -0.015805 0.018686 0.005836 -0.000122 0.005599 0.109303 -0.049782 0.014601 -0.008206 -0.087917 0.042925 -0.059660 0.008977 -0.009290 0.044717 -0.017420 -0.005553 0.014932 0.016539 0.021568 0.039484 0.019792 0.054990 0.017185 0.016297 0.051495 0.018792 0.020332 0.038248 -0.047772 -0.004539 0.001775 0.008964 0.007617 -0.012045 -0.003375 -0.000862 -0.002822 -0.049782 0.075339 -0.009728 0.008085 0.044717 -0.021638 -0.025169 -0.006221 0.005381 -0.022772 0.007691 0.003455 0.000463 -0.001996 -0.011086 -0.019336 -0.008221 -0.027145 -0.008196 -0.007794 -0.026718 -0.010655 -0.008872 -0.017122 -0.003815 0.005315 -0.008628 0.015866 -0.000466 -0.001943 0.001165 0.000358 -0.000396 0.014601 -0.009728 0.089983 -0.043899 0.008977 -0.002405 -0.004684 -0.000268 0.000207 -0.006221 -0.039008 -0.000018 0.004083 0.000876 -0.002438 -0.002217 0.004552 -0.004915 0.002602 0.006298 -0.003168 -0.000605 0.000886 0.001106 0.030413 -0.012101 -0.001322 -0.015525 0.001378 0.004047 -0.000727 -0.000012 -0.000034 -0.008206 0.008085 -0.043899 0.089944 -0.009290 0.003581 -0.000139 0.000207 0.000426 0.005381 -0.041437 -0.000697 -0.003856 -0.000801 0.002234 0.002575 0.003830 -0.000691 -0.001720 0.001171 -0.003350 0.001335 -0.000781 -0.000439 0.018686 -0.000122 0.005599 -0.030510 0.005836 0.113837 -0.015805 0.009207 -0.000258 -0.087917 0.044717 0.008977 -0.009290 0.109303 -0.059660 0.042925 0.014601 -0.008206 -0.049782 -0.005553 -0.017420 0.014932 0.017185 0.019792 0.054990 0.021568 0.039484 0.016539 0.020332 0.038248 0.018792 0.016297 0.051495 -0.005989 0.000986 -0.002664 0.020940 -0.002406 -0.065134 0.008145 -0.004671 -0.001323 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-0.002853 -0.000798 -0.001168 0.006541 -0.000569 -0.002853 -0.000569 -0.000798 -0.001168 0.018792 -0.010655 -0.000605 0.001335 0.018792 -0.008105 -0.008105 -0.000605 0.001335 -0.010655 -0.000463 -0.000463 0.009656 0.009676 0.002269 0.001609 0.002269 0.001609 0.009676 0.002361 0.001701 0.009696 0.002361 0.001701 -0.000313 0.000246 -0.000230 0.016462 -0.000892 -0.006826 -0.000209 0.001033 0.000574 0.020332 -0.008872 0.000886 -0.000781 0.016297 -0.007523 -0.010742 0.006298 0.001171 -0.007794 -0.000689 -0.001356 0.018786 0.009294 0.011684 -0.005092 -0.001787 0.000029 0.011853 0.004578 0.006394 0.002361 0.020686 0.003910 -0.006791 0.000497 0.000349 0.031923 -0.000343 -0.009024 -0.001347 -0.002632 -0.002527 0.038248 -0.017122 0.001106 -0.000439 0.051495 -0.023316 -0.019847 -0.003168 -0.003350 -0.026718 -0.000632 -0.001432 0.027704 0.014009 -0.009180 0.013450 -0.004944 -0.004879 0.015397 0.006394 0.006459 0.001701 0.003910 0.026540 2024-05-29:00:07:18,872 INFO [psi4.optking.opt_helper:168] Geometry (au) Gradient (au) 1.9867995101 0.4827500138 -1.2145621687 -0.0047629491 -0.0008899716 -0.0019630885 1.3068380620 -0.0041446239 1.3317946785 -0.0010288810 0.0005381235 0.0018382982 -1.3068380620 0.0041446239 1.3317946785 0.0010288810 -0.0005381235 0.0018382982 -1.9867995101 -0.4827500138 -1.2145621687 0.0047629491 0.0008899716 -0.0019630885 3.6697810053 -0.3325737940 -2.1028967440 -0.0007093128 -0.0004903988 -0.0004130163 1.3221935888 2.2005271732 -2.1132005902 0.0005081037 0.0005321580 0.0003803056 2.6076825558 -0.4779568274 2.8554809502 0.0000587742 0.0004571158 0.0001616867 -2.6076825558 0.4779568274 2.8554809502 -0.0000587742 -0.0004571158 0.0001616867 -3.6697810053 0.3325737940 -2.1028967440 0.0007093128 0.0004903988 -0.0004130163 -1.3221935888 -2.2005271732 -2.1132005902 -0.0005081037 -0.0005321580 0.0003803056 psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9140544213E-04. Reciprocal condition number of the overlap matrix is 2.3183504877E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23760402895533 -1.55238e+02 0.00000e+00 @DF-RKS iter 1: -155.43807704571051 -2.00473e-01 1.39722e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06796888073063 3.70108e-01 1.88078e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228180371299 -7.94313e-01 9.11601e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86226691117020 1.48925e-05 8.90010e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377388822231 -1.50698e-03 2.23471e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387934695438 -1.05459e-04 2.22929e-05 DIIS @DF-RKS iter 7: -155.86388052535392 -1.17840e-06 2.23877e-06 DIIS @DF-RKS iter 8: -155.86388054078498 -1.54311e-08 3.67677e-07 DIIS @DF-RKS iter 9: -155.86388054136984 -5.84862e-10 5.10682e-08 DIIS @DF-RKS iter 10: -155.86388054139067 -2.08331e-11 1.26948e-08 DIIS @DF-RKS iter 11: -155.86388054139132 -6.53699e-13 1.51308e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999731322 ; deviation = -2.687e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194847 1B -10.194837 2A -10.179824 2B -10.179196 3A -0.839985 3B -0.692141 4A -0.633620 4B -0.535542 5A -0.496121 5B -0.441428 6A -0.423002 6B -0.378011 7A -0.371393 7B -0.248712 8A -0.248621 Virtual: 8B -0.031313 9A 0.004726 10A 0.031760 11A 0.038279 9B 0.047410 10B 0.057138 11B 0.074016 12A 0.083964 13A 0.099451 14A 0.101722 12B 0.102297 15A 0.124722 13B 0.139842 16A 0.152963 14B 0.154320 15B 0.172572 17A 0.179436 16B 0.180974 18A 0.221470 17B 0.242696 18B 0.267115 19A 0.272649 19B 0.284559 20A 0.306319 21A 0.317961 20B 0.361221 21B 0.437236 22A 0.598492 22B 0.668397 23A 0.688453 23B 0.693010 24A 0.705831 24B 0.735027 25A 0.740327 25B 0.742327 26A 0.760616 26B 0.841866 27A 0.870298 27B 0.891344 28A 0.944133 29A 0.978565 28B 0.987253 29B 1.039613 30A 1.063243 30B 1.099671 31A 1.112100 31B 1.141981 32A 1.162474 32B 1.265594 33A 1.475485 33B 1.489945 34A 1.738522 34B 1.786827 35A 1.854186 35B 1.862342 36A 1.932024 36B 2.040785 37B 2.057157 37A 2.064955 38A 2.147133 38B 2.165799 39A 2.206225 39B 2.404484 40A 2.469000 41A 2.522744 40B 2.571754 42A 2.657604 41B 2.831717 42B 2.919644 43B 4.215606 43A 4.223327 44A 4.298367 44B 4.469285 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86388054139132 => Energetics <= Nuclear Repulsion Energy = 109.6798057389557215 One-Electron Energy = -425.2116494813856207 Two-Electron Energy = 178.8876390892023664 DFT Exchange-Correlation Energy = -19.2196758881638061 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638805413913246 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2424162 -1.3485720 -0.1061558 Magnitude : 0.1061558 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:04 2024 Module time: user time = 9.16 seconds = 0.15 minutes system time = 0.44 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2579.71 seconds = 43.00 minutes system time = 114.64 seconds = 1.91 minutes total time = 3311 seconds = 55.18 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:04 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223167154941 12.000000000000 C 1.303138279623 0.000000000000 1.337320799737 12.000000000000 C -1.303138279623 -0.000000000000 1.337320799737 12.000000000000 C -1.966050480289 -0.481813976950 -1.223167154941 12.000000000000 H 3.635256575315 -0.350446501117 -2.124939861740 1.007825032230 H 1.343829343757 2.229880674840 -2.096197726232 1.007825032230 H 2.611004188379 -0.450827447864 2.861929695988 1.007825032230 H -2.611004188379 0.450827447864 2.861929695988 1.007825032230 H -3.635256575315 0.350446501117 -2.124939861740 1.007825032230 H -1.343829343757 -2.229880674840 -2.096197726232 1.007825032230 Nuclear repulsion = 109.679805738955721 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216014 Total Blocks = 1654 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000239680388 -0.000159429552 0.000651194322 2 -0.000051406488 0.000079478502 -0.000383350081 3 0.000051406488 -0.000079478502 -0.000383350081 4 0.000239680388 0.000159429552 0.000651194322 5 0.000112314760 -0.000074302870 -0.000154786011 6 0.000000128390 0.000175108598 -0.000103096699 7 0.000006798568 0.000032754481 -0.000005753921 8 -0.000006798568 -0.000032754481 -0.000005753921 9 -0.000112314760 0.000074302870 -0.000154786011 10 -0.000000128390 -0.000175108598 -0.000103096699 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:05 2024 Module time: user time = 2.89 seconds = 0.05 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2582.61 seconds = 43.04 minutes system time = 114.72 seconds = 1.91 minutes total time = 3312 seconds = 55.20 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.27 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3021176588964591, 3.19114329601974e-16, 1.3379286405126702, -1.3021176588964591, -3.19114329601974e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.343829343757328, 2.2298806748404374, -2.0955898854562443, 2.6110041883788364, -0.4508274478637227, 2.8625375367641017, -2.6110041883788364, 0.4508274478637227, 2.8625375367641017, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.343829343757328, -2.2298806748404374, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:05 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.302117658896 0.000000000000 1.337928640513 12.000000000000 C -1.302117658896 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.095589885456 1.007825032230 H 2.611004188379 -0.450827447864 2.862537536764 1.007825032230 H -2.611004188379 0.450827447864 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47710 B = 0.31074 C = 0.20455 [cm^-1] Rotational constants: A = 14302.98024 B = 9315.73594 C = 6132.18542 [MHz] Nuclear repulsion = 109.676347565387829 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1654 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9200371790E-04. Reciprocal condition number of the overlap matrix is 2.3258231245E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23728739827564 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43823742759056 -2.00950e-01 1.39697e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06848998225001 3.69747e-01 1.88018e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86227746769674 -7.93787e-01 9.12628e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86226324105309 1.42266e-05 8.90881e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377388918436 -1.51065e-03 2.23104e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387899461977 -1.05105e-04 2.22559e-05 DIIS @DF-RKS iter 7: -155.86388016906054 -1.17444e-06 2.24307e-06 DIIS @DF-RKS iter 8: -155.86388018453937 -1.54788e-08 3.68091e-07 DIIS @DF-RKS iter 9: -155.86388018512596 -5.86596e-10 5.11039e-08 DIIS @DF-RKS iter 10: -155.86388018514685 -2.08900e-11 1.28154e-08 DIIS @DF-RKS iter 11: -155.86388018514745 -5.96856e-13 1.51478e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999734827 ; deviation = -2.652e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194847 1B -10.194837 2A -10.179816 2B -10.179183 3A -0.839959 3B -0.691982 4A -0.633784 4B -0.535475 5A -0.496089 5B -0.441506 6A -0.422954 6B -0.377726 7A -0.371595 7B -0.248821 8A -0.248577 Virtual: 8B -0.031346 9A 0.004807 10A 0.031777 11A 0.038282 9B 0.047410 10B 0.057153 11B 0.074022 12A 0.083979 13A 0.099443 14A 0.101726 12B 0.102285 15A 0.124695 13B 0.139839 16A 0.152988 14B 0.154354 15B 0.172594 17A 0.179446 16B 0.180996 18A 0.221434 17B 0.242659 18B 0.267131 19A 0.272376 19B 0.284723 20A 0.306353 21A 0.317790 20B 0.361297 21B 0.437339 22A 0.598624 22B 0.668347 23A 0.688127 23B 0.692870 24A 0.705719 24B 0.735172 25A 0.740370 25B 0.742388 26A 0.760556 26B 0.841975 27A 0.870324 27B 0.891436 28A 0.943835 29A 0.978892 28B 0.987517 29B 1.039730 30A 1.063257 30B 1.099819 31A 1.112028 31B 1.142132 32A 1.162405 32B 1.265470 33A 1.475424 33B 1.490176 34A 1.738655 34B 1.786906 35A 1.854288 35B 1.862268 36A 1.931036 36B 2.040626 37B 2.057070 37A 2.065733 38A 2.148106 38B 2.165524 39A 2.206204 39B 2.403914 40A 2.469043 41A 2.522370 40B 2.571909 42A 2.656996 41B 2.831817 42B 2.919742 43B 4.215343 43A 4.223251 44A 4.298697 44B 4.469256 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86388018514745 => Energetics <= Nuclear Repulsion Energy = 109.6763475653878288 One-Electron Energy = -425.2049882453632108 Two-Electron Energy = 178.8844285783341945 DFT Exchange-Correlation Energy = -19.2196680835062459 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638801851474511 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2408197 -1.3467628 -0.1059431 Magnitude : 0.1059431 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:08 2024 Module time: user time = 9.63 seconds = 0.16 minutes system time = 0.55 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2592.61 seconds = 43.21 minutes system time = 115.29 seconds = 1.92 minutes total time = 3315 seconds = 55.25 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:08 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.302117658896 0.000000000000 1.337928640513 12.000000000000 C -1.302117658896 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.095589885456 1.007825032230 H 2.611004188379 -0.450827447864 2.862537536764 1.007825032230 H -2.611004188379 0.450827447864 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.095589885456 1.007825032230 Nuclear repulsion = 109.676347565387829 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1654 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000141625466 0.000025311698 -0.000010785365 2 -0.001188602896 0.000048625664 -0.000083420023 3 0.001188602896 -0.000048625664 -0.000083420023 4 -0.000141625466 -0.000025311698 -0.000010785365 5 0.000013052719 0.000014334848 -0.000011606092 6 -0.000026770507 -0.000026027904 -0.000014101515 7 0.000170057313 -0.000078402894 0.000124060056 8 -0.000170057313 0.000078402894 0.000124060056 9 -0.000013052719 -0.000014334848 -0.000011606092 10 0.000026770507 0.000026027904 -0.000014101515 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:08 2024 Module time: user time = 2.54 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2595.16 seconds = 43.25 minutes system time = 115.37 seconds = 1.92 minutes total time = 3315 seconds = 55.25 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.41 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3041589003487783, 3.1923931959251746e-16, 1.3379286405126702, -1.3041589003487783, -3.1923931959251746e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.343829343757328, 2.2298806748404374, -2.0955898854562443, 2.6110041883788364, -0.4508274478637227, 2.8625375367641017, -2.6110041883788364, 0.4508274478637227, 2.8625375367641017, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.343829343757328, -2.2298806748404374, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:08 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.304158900349 0.000000000000 1.337928640513 12.000000000000 C -1.304158900349 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.095589885456 1.007825032230 H 2.611004188379 -0.450827447864 2.862537536764 1.007825032230 H -2.611004188379 0.450827447864 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47709 B = 0.31053 C = 0.20446 [cm^-1] Rotational constants: A = 14302.68351 B = 9309.60031 C = 6129.58071 [MHz] Nuclear repulsion = 109.655228651276758 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216008 Total Blocks = 1656 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9192826084E-04. Reciprocal condition number of the overlap matrix is 2.3249180586E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23594242533758 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43901920253893 -2.03077e-01 1.39559e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07155548497141 3.67464e-01 1.87661e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228694701998 -7.90731e-01 9.10099e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86228008674590 6.86027e-06 8.86265e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377324183411 -1.49316e-03 2.23865e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387912780722 -1.05886e-04 2.22185e-05 DIIS @DF-RKS iter 7: -155.86388029867416 -1.17087e-06 2.23445e-06 DIIS @DF-RKS iter 8: -155.86388031401677 -1.53426e-08 3.66549e-07 DIIS @DF-RKS iter 9: -155.86388031459697 -5.80201e-10 5.08297e-08 DIIS @DF-RKS iter 10: -155.86388031461772 -2.07478e-11 1.27517e-08 DIIS @DF-RKS iter 11: -155.86388031461843 -7.10543e-13 1.51181e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999736070 ; deviation = -2.639e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194847 1B -10.194837 2A -10.179938 2B -10.179314 3A -0.839700 3B -0.692111 4A -0.633602 4B -0.535635 5A -0.496076 5B -0.441468 6A -0.422919 6B -0.378038 7A -0.371326 8A -0.248661 7B -0.248609 Virtual: 8B -0.031324 9A 0.004592 10A 0.031765 11A 0.038275 9B 0.047414 10B 0.057154 11B 0.074023 12A 0.083979 13A 0.099440 14A 0.101718 12B 0.102312 15A 0.124723 13B 0.139832 16A 0.152939 14B 0.154331 15B 0.172577 17A 0.179436 16B 0.180984 18A 0.221642 17B 0.242677 18B 0.267156 19A 0.272466 19B 0.284610 20A 0.306379 21A 0.317943 20B 0.360750 21B 0.437026 22A 0.598619 22B 0.668391 23A 0.688513 23B 0.692903 24A 0.705729 24B 0.734951 25A 0.740273 25B 0.742079 26A 0.760365 26B 0.841515 27A 0.870508 27B 0.891405 28A 0.944321 29A 0.978951 28B 0.987412 29B 1.039693 30A 1.063255 30B 1.099653 31A 1.112128 31B 1.142045 32A 1.162374 32B 1.265401 33A 1.475374 33B 1.490032 34A 1.738481 34B 1.786722 35A 1.854706 35B 1.862363 36A 1.931533 36B 2.040773 37B 2.057049 37A 2.064258 38A 2.146480 38B 2.165535 39A 2.205690 39B 2.404046 40A 2.468135 41A 2.522274 40B 2.571298 42A 2.657282 41B 2.831014 42B 2.918388 43B 4.215547 43A 4.223102 44A 4.298264 44B 4.469484 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86388031461843 => Energetics <= Nuclear Repulsion Energy = 109.6552286512767580 One-Electron Energy = -425.1631455398725166 Two-Electron Energy = 178.8633205991256148 DFT Exchange-Correlation Energy = -19.2192840251482551 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638803146184273 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2408626 -1.3467628 -0.1059002 Magnitude : 0.1059002 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:11 2024 Module time: user time = 9.37 seconds = 0.16 minutes system time = 0.56 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2604.76 seconds = 43.41 minutes system time = 115.94 seconds = 1.93 minutes total time = 3318 seconds = 55.30 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:11 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.304158900349 0.000000000000 1.337928640513 12.000000000000 C -1.304158900349 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.095589885456 1.007825032230 H 2.611004188379 -0.450827447864 2.862537536764 1.007825032230 H -2.611004188379 0.450827447864 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.095589885456 1.007825032230 Nuclear repulsion = 109.655228651276758 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216008 Total Blocks = 1656 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000048378798 0.000016969122 -0.000043533931 2 0.001122844932 -0.000045807953 0.000147837209 3 -0.001122844932 0.000045807953 0.000147837209 4 0.000048378798 -0.000016969122 -0.000043533931 5 -0.000016182720 -0.000023418719 0.000014463930 6 0.000021665297 0.000011181033 0.000010386483 7 -0.000169044404 0.000077277071 -0.000124920015 8 0.000169044404 -0.000077277071 -0.000124920015 9 0.000016182720 0.000023418719 0.000014463930 10 -0.000021665297 -0.000011181033 0.000010386483 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:11 2024 Module time: user time = 2.28 seconds = 0.04 minutes system time = 0.06 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2607.05 seconds = 43.45 minutes system time = 116.00 seconds = 1.93 minutes total time = 3318 seconds = 55.30 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, -0.000772597275065701, 1.3379286405126702, -1.3031382796226187, 0.000772597275065701, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.635411387054355, -0.34884060580482146, -2.1243320209645793, 1.342844281259648, 2.230474319112417, -2.0955898854562443, 2.6112033439734947, -0.44967402188166117, 2.8625375367641017, -2.6112033439734947, 0.44967402188166117, 2.8625375367641017, -3.635411387054355, 0.34884060580482146, -2.1243320209645793, -1.342844281259648, -2.230474319112417, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:11 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 -0.000772597275 1.337928640513 12.000000000000 C -1.303138279623 0.000772597275 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635411387054 -0.348840605805 -2.124332020965 1.007825032230 H 1.342844281260 2.230474319112 -2.095589885456 1.007825032230 H 2.611203343973 -0.449674021882 2.862537536764 1.007825032230 H -2.611203343973 0.449674021882 2.862537536764 1.007825032230 H -3.635411387054 0.348840605805 -2.124332020965 1.007825032230 H -1.342844281260 -2.230474319112 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47708 B = 0.31064 C = 0.20451 [cm^-1] Rotational constants: A = 14302.42065 B = 9312.66711 C = 6130.95835 [MHz] Nuclear repulsion = 109.664762382320788 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216014 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9194296143E-04. Reciprocal condition number of the overlap matrix is 2.3251189875E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23653258153965 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43867783679161 -2.02145e-01 1.39620e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07026829718245 3.68410e-01 1.87812e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228317238670 -7.92015e-01 9.11216e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227300336122 1.01690e-05 8.88359e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377414753866 -1.50114e-03 2.23469e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387962669039 -1.05479e-04 2.22329e-05 DIIS @DF-RKS iter 7: -155.86388079903634 -1.17235e-06 2.23961e-06 DIIS @DF-RKS iter 8: -155.86388081446361 -1.54273e-08 3.67449e-07 DIIS @DF-RKS iter 9: -155.86388081504788 -5.84265e-10 5.09287e-08 DIIS @DF-RKS iter 10: -155.86388081506865 -2.07763e-11 1.27991e-08 DIIS @DF-RKS iter 11: -155.86388081506951 -8.52651e-13 1.51330e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999736183 ; deviation = -2.638e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194847 1B -10.194837 2A -10.179877 2B -10.179249 3A -0.839813 3B -0.692020 4A -0.633677 4B -0.535564 5A -0.496153 5B -0.441442 6A -0.422871 6B -0.377868 7A -0.371454 7B -0.248740 8A -0.248593 Virtual: 8B -0.031338 9A 0.004674 10A 0.031786 11A 0.038277 9B 0.047403 10B 0.057150 11B 0.074038 12A 0.083977 13A 0.099462 14A 0.101761 12B 0.102302 15A 0.124699 13B 0.139827 16A 0.152952 14B 0.154292 15B 0.172598 17A 0.179435 16B 0.180960 18A 0.221568 17B 0.242783 18B 0.267131 19A 0.272364 19B 0.284574 20A 0.306322 21A 0.317866 20B 0.360963 21B 0.437100 22A 0.598652 22B 0.668492 23A 0.688251 23B 0.692940 24A 0.705766 24B 0.734941 25A 0.740379 25B 0.742250 26A 0.760388 26B 0.841690 27A 0.870476 27B 0.891821 28A 0.944038 29A 0.979053 28B 0.987430 29B 1.039678 30A 1.063156 30B 1.099917 31A 1.112078 31B 1.142372 32A 1.162301 32B 1.265103 33A 1.475595 33B 1.489556 34A 1.738744 34B 1.787084 35A 1.854158 35B 1.862277 36A 1.931328 36B 2.040732 37B 2.057252 37A 2.064805 38A 2.147431 38B 2.165363 39A 2.206100 39B 2.403717 40A 2.468368 41A 2.522160 40B 2.571667 42A 2.657174 41B 2.831339 42B 2.919282 43B 4.215419 43A 4.223206 44A 4.298532 44B 4.469360 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86388081506951 => Energetics <= Nuclear Repulsion Energy = 109.6647623823207880 One-Electron Energy = -425.1822712351803375 Two-Electron Energy = 178.8730560870439206 DFT Exchange-Correlation Energy = -19.2194280492538425 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638808150695070 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2414417 -1.3467628 -0.1053211 Magnitude : 0.1053211 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:14 2024 Module time: user time = 8.72 seconds = 0.15 minutes system time = 0.44 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2615.99 seconds = 43.60 minutes system time = 116.45 seconds = 1.94 minutes total time = 3321 seconds = 55.35 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:14 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 -0.000772597275 1.337928640513 12.000000000000 C -1.303138279623 0.000772597275 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635411387054 -0.348840605805 -2.124332020965 1.007825032230 H 1.342844281260 2.230474319112 -2.095589885456 1.007825032230 H 2.611203343973 -0.449674021882 2.862537536764 1.007825032230 H -2.611203343973 0.449674021882 2.862537536764 1.007825032230 H -3.635411387054 0.348840605805 -2.124332020965 1.007825032230 H -1.342844281260 -2.230474319112 -2.095589885456 1.007825032230 Nuclear repulsion = 109.664762382320788 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216014 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000246285830 -0.000326316797 -0.000033835730 2 0.000016156560 -0.000222223137 0.000170914455 3 -0.000016156560 0.000222223137 0.000170914455 4 -0.000246285830 0.000326316797 -0.000033835730 5 -0.000128504406 0.000098212299 0.000074140867 6 -0.000104088275 0.000239951072 -0.000135506426 7 -0.000042357365 0.000076800949 -0.000071521772 8 0.000042357365 -0.000076800949 -0.000071521772 9 0.000128504406 -0.000098212299 0.000074140867 10 0.000104088275 -0.000239951072 -0.000135506426 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:14 2024 Module time: user time = 2.28 seconds = 0.04 minutes system time = 0.06 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2618.28 seconds = 43.64 minutes system time = 116.51 seconds = 1.94 minutes total time = 3321 seconds = 55.35 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:02.97 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 0.0007725972750663394, 1.3379286405126702, -1.3031382796226187, -0.0007725972750663394, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.635101763575764, -0.35205239642859054, -2.1243320209645793, 1.3448144062550083, 2.229287030568458, -2.0955898854562443, 2.610805032784178, -0.45198087384578434, 2.8625375367641017, -2.610805032784178, 0.45198087384578434, 2.8625375367641017, -3.635101763575764, 0.35205239642859054, -2.1243320209645793, -1.3448144062550083, -2.229287030568458, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:14 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000772597275 1.337928640513 12.000000000000 C -1.303138279623 -0.000772597275 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635101763576 -0.352052396429 -2.124332020965 1.007825032230 H 1.344814406255 2.229287030568 -2.095589885456 1.007825032230 H 2.610805032784 -0.451980873846 2.862537536764 1.007825032230 H -2.610805032784 0.451980873846 2.862537536764 1.007825032230 H -3.635101763576 0.352052396429 -2.124332020965 1.007825032230 H -1.344814406255 -2.229287030568 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47710 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14303.23812 B = 9312.66711 C = 6130.80815 [MHz] Nuclear repulsion = 109.666782914108651 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216012 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9198889028E-04. Reciprocal condition number of the overlap matrix is 2.3256202282E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23669541257155 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43858132754320 -2.01886e-01 1.39636e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06978430597434 3.68797e-01 1.87866e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228231138483 -7.92498e-01 9.11512e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227136882115 1.09426e-05 8.88797e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377405058192 -1.50268e-03 2.23498e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387956083627 -1.05510e-04 2.22415e-05 DIIS @DF-RKS iter 7: -155.86388073380283 -1.17297e-06 2.23788e-06 DIIS @DF-RKS iter 8: -155.86388074919671 -1.53939e-08 3.67186e-07 DIIS @DF-RKS iter 9: -155.86388074977927 -5.82560e-10 5.10037e-08 DIIS @DF-RKS iter 10: -155.86388074980005 -2.07763e-11 1.27677e-08 DIIS @DF-RKS iter 11: -155.86388074980059 -5.40012e-13 1.51327e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999734706 ; deviation = -2.653e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194846 1B -10.194836 2A -10.179877 2B -10.179249 3A -0.839846 3B -0.692072 4A -0.633709 4B -0.535547 5A -0.496011 5B -0.441531 6A -0.423003 6B -0.377897 7A -0.371468 7B -0.248689 8A -0.248645 Virtual: 8B -0.031332 9A 0.004724 10A 0.031756 11A 0.038280 9B 0.047420 10B 0.057157 11B 0.074008 12A 0.083980 13A 0.099421 14A 0.101683 12B 0.102295 15A 0.124719 13B 0.139844 16A 0.152974 14B 0.154394 15B 0.172572 17A 0.179446 16B 0.181020 18A 0.221508 17B 0.242552 18B 0.267156 19A 0.272479 19B 0.284759 20A 0.306409 21A 0.317867 20B 0.361085 21B 0.437263 22A 0.598592 22B 0.668246 23A 0.688389 23B 0.692834 24A 0.705682 24B 0.735192 25A 0.740264 25B 0.742208 26A 0.760534 26B 0.841798 27A 0.870356 27B 0.891018 28A 0.944118 29A 0.978789 28B 0.987498 29B 1.039746 30A 1.063357 30B 1.099550 31A 1.112077 31B 1.141807 32A 1.162479 32B 1.265766 33A 1.475203 33B 1.490648 34A 1.738392 34B 1.786545 35A 1.854836 35B 1.862356 36A 1.931240 36B 2.040653 37B 2.056878 37A 2.065194 38A 2.147146 38B 2.165697 39A 2.205796 39B 2.404243 40A 2.468809 41A 2.522482 40B 2.571538 42A 2.657102 41B 2.831487 42B 2.918845 43B 4.215471 43A 4.223148 44A 4.298428 44B 4.469379 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86388074980059 => Energetics <= Nuclear Repulsion Energy = 109.6667829141086514 One-Electron Energy = -425.1858044458457471 Two-Electron Energy = 178.8746628825103926 DFT Exchange-Correlation Energy = -19.2195221005738581 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638807498005860 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2402396 -1.3467628 -0.1065232 Magnitude : 0.1065232 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:17 2024 Module time: user time = 8.74 seconds = 0.15 minutes system time = 0.45 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2627.24 seconds = 43.79 minutes system time = 116.96 seconds = 1.95 minutes total time = 3324 seconds = 55.40 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:17 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000772597275 1.337928640513 12.000000000000 C -1.303138279623 -0.000772597275 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635101763576 -0.352052396429 -2.124332020965 1.007825032230 H 1.344814406255 2.229287030568 -2.095589885456 1.007825032230 H 2.610805032784 -0.451980873846 2.862537536764 1.007825032230 H -2.610805032784 0.451980873846 2.862537536764 1.007825032230 H -3.635101763576 0.352052396429 -2.124332020965 1.007825032230 H -1.344814406255 -2.229287030568 -2.095589885456 1.007825032230 Nuclear repulsion = 109.666782914108651 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216012 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000152862000 0.000369575109 -0.000020880195 2 -0.000076401756 0.000225133896 -0.000107100920 3 0.000076401756 -0.000225133896 -0.000107100920 4 0.000152862000 -0.000369575109 -0.000020880195 5 0.000125121474 -0.000107394833 -0.000071187868 6 0.000099087361 -0.000255598842 0.000132316500 7 0.000043494736 -0.000078218128 0.000071041358 8 -0.000043494736 0.000078218128 0.000071041358 9 -0.000125121474 0.000107394833 -0.000071187868 10 -0.000099087361 0.000255598842 0.000132316500 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:17 2024 Module time: user time = 2.31 seconds = 0.04 minutes system time = 0.06 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2629.55 seconds = 43.83 minutes system time = 117.02 seconds = 1.95 minutes total time = 3324 seconds = 55.40 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:02.99 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3374707808534696, -1.3031382796226187, -3.191768245972457e-16, 1.3374707808534696, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.122514802123775, 1.343829343757328, 2.2298806748404374, -2.09377266661544, 2.6110041883788364, -0.4508274478637227, 2.864354755604906, -2.6110041883788364, 0.4508274478637227, 2.864354755604906, -3.6352565753150596, 0.350446501116706, -2.122514802123775, -1.343829343757328, -2.2298806748404374, -2.09377266661544], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:17 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337470780853 12.000000000000 C -1.303138279623 -0.000000000000 1.337470780853 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.122514802124 1.007825032230 H 1.343829343757 2.229880674840 -2.093772666615 1.007825032230 H 2.611004188379 -0.450827447864 2.864354755605 1.007825032230 H -2.611004188379 0.450827447864 2.864354755605 1.007825032230 H -3.635256575315 0.350446501117 -2.122514802124 1.007825032230 H -1.343829343757 -2.229880674840 -2.093772666615 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47724 B = 0.31064 C = 0.20453 [cm^-1] Rotational constants: A = 14307.29059 B = 9312.66832 C = 6131.70240 [MHz] Nuclear repulsion = 109.673042402930676 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216008 Total Blocks = 1654 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9179788896E-04. Reciprocal condition number of the overlap matrix is 2.3231516294E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23710990631483 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43844667884011 -2.01337e-01 1.39663e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06957439727131 3.68872e-01 1.87902e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228434454193 -7.92710e-01 9.10803e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227821557478 6.12897e-06 8.86713e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377249356968 -1.49428e-03 2.23915e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387841645595 -1.05923e-04 2.22451e-05 DIIS @DF-RKS iter 7: -155.86387958983349 -1.17338e-06 2.23470e-06 DIIS @DF-RKS iter 8: -155.86387960516143 -1.53279e-08 3.66787e-07 DIIS @DF-RKS iter 9: -155.86387960574083 -5.79405e-10 5.10436e-08 DIIS @DF-RKS iter 10: -155.86387960576158 -2.07478e-11 1.28068e-08 DIIS @DF-RKS iter 11: -155.86387960576224 -6.53699e-13 1.51294e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999740191 ; deviation = -2.598e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194753 1B -10.194743 2A -10.179897 2B -10.179269 3A -0.839887 3B -0.692127 4A -0.633673 4B -0.535391 5A -0.496005 5B -0.441661 6A -0.422995 6B -0.377818 7A -0.371454 7B -0.248717 8A -0.248647 Virtual: 8B -0.031344 9A 0.004746 10A 0.031780 11A 0.038274 9B 0.047390 10B 0.057161 11B 0.074018 12A 0.083980 13A 0.099422 14A 0.101709 12B 0.102298 15A 0.124712 13B 0.139834 16A 0.152969 14B 0.154353 15B 0.172586 17A 0.179469 16B 0.181003 18A 0.221474 17B 0.242549 18B 0.267150 19A 0.272457 19B 0.284783 20A 0.306457 21A 0.317920 20B 0.361083 21B 0.437187 22A 0.598528 22B 0.668354 23A 0.688386 23B 0.692996 24A 0.705750 24B 0.735034 25A 0.740336 25B 0.742291 26A 0.760533 26B 0.841795 27A 0.870386 27B 0.891331 28A 0.943753 29A 0.979224 28B 0.987818 29B 1.039883 30A 1.063321 30B 1.099843 31A 1.112058 31B 1.142064 32A 1.162377 32B 1.265420 33A 1.475218 33B 1.490016 34A 1.738395 34B 1.786850 35A 1.854768 35B 1.862554 36A 1.931508 36B 2.041025 37B 2.057589 37A 2.065280 38A 2.147659 38B 2.165743 39A 2.206178 39B 2.404160 40A 2.468829 41A 2.522267 40B 2.571501 42A 2.657310 41B 2.831593 42B 2.918524 43B 4.215620 43A 4.223351 44A 4.298406 44B 4.469242 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387960576224 => Energetics <= Nuclear Repulsion Energy = 109.6730424029306761 One-Electron Energy = -425.1986100750710875 Two-Electron Energy = 178.8813442984815367 DFT Exchange-Correlation Energy = -19.2196562321033539 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638796057622358 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2355091 -1.3413538 -0.1058447 Magnitude : 0.1058447 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:20 2024 Module time: user time = 8.92 seconds = 0.15 minutes system time = 0.44 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2638.70 seconds = 43.98 minutes system time = 117.46 seconds = 1.96 minutes total time = 3327 seconds = 55.45 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:20 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337470780853 12.000000000000 C -1.303138279623 -0.000000000000 1.337470780853 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.122514802124 1.007825032230 H 1.343829343757 2.229880674840 -2.093772666615 1.007825032230 H 2.611004188379 -0.450827447864 2.864354755605 1.007825032230 H -2.611004188379 0.450827447864 2.864354755605 1.007825032230 H -3.635256575315 0.350446501117 -2.122514802124 1.007825032230 H -1.343829343757 -2.229880674840 -2.093772666615 1.007825032230 Nuclear repulsion = 109.673042402930676 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216008 Total Blocks = 1654 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000073015770 0.000121305927 -0.000237365501 2 -0.000257009076 0.000166928978 -0.000646037475 3 0.000257009076 -0.000166928978 -0.000646037475 4 -0.000073015770 -0.000121305927 -0.000237365501 5 -0.000200062148 0.000042968154 0.000199862982 6 0.000034409507 -0.000204735913 0.000202664038 7 0.000330708531 -0.000117060921 0.000485050109 8 -0.000330708531 0.000117060921 0.000485050109 9 0.000200062148 -0.000042968154 0.000199862982 10 -0.000034409507 0.000204735913 0.000202664038 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:20 2024 Module time: user time = 2.30 seconds = 0.04 minutes system time = 0.06 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2641.01 seconds = 44.02 minutes system time = 117.52 seconds = 1.96 minutes total time = 3327 seconds = 55.45 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.03 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3383865001718707, -1.3031382796226187, -3.191768245972457e-16, 1.3383865001718707, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1261492398053834, 1.343829343757328, 2.2298806748404374, -2.0974071042970484, 2.6110041883788364, -0.4508274478637227, 2.8607203179232976, -2.6110041883788364, 0.4508274478637227, 2.8607203179232976, -3.6352565753150596, 0.350446501116706, -2.1261492398053834, -1.343829343757328, -2.2298806748404374, -2.0974071042970484], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:21 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.338386500172 12.000000000000 C -1.303138279623 -0.000000000000 1.338386500172 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.126149239805 1.007825032230 H 1.343829343757 2.229880674840 -2.097407104297 1.007825032230 H 2.611004188379 -0.450827447864 2.860720317923 1.007825032230 H -2.611004188379 0.450827447864 2.860720317923 1.007825032230 H -3.635256575315 0.350446501117 -2.126149239805 1.007825032230 H -1.343829343757 -2.229880674840 -2.097407104297 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47694 B = 0.31064 C = 0.20448 [cm^-1] Rotational constants: A = 14298.37028 B = 9312.66832 C = 6130.06339 [MHz] Nuclear repulsion = 109.658522681158857 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1656 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9213436541E-04. Reciprocal condition number of the overlap matrix is 2.3275929865E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23611781278453 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43880822433786 -2.02690e-01 1.39593e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07046763026378 3.68341e-01 1.87777e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86227852949577 -7.91811e-01 9.11937e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86226352230454 1.50072e-05 8.90460e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377314419514 -1.50962e-03 2.23051e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387821079771 -1.05067e-04 2.22294e-05 DIIS @DF-RKS iter 7: -155.86387938275442 -1.17196e-06 2.24281e-06 DIIS @DF-RKS iter 8: -155.86387939824837 -1.54940e-08 3.67862e-07 DIIS @DF-RKS iter 9: -155.86387939883537 -5.86994e-10 5.08903e-08 DIIS @DF-RKS iter 10: -155.86387939885634 -2.09752e-11 1.27602e-08 DIIS @DF-RKS iter 11: -155.86387939885714 -7.95808e-13 1.51366e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999730744 ; deviation = -2.693e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194941 1B -10.194931 2A -10.179857 2B -10.179229 3A -0.839772 3B -0.691966 4A -0.633713 4B -0.535719 5A -0.496160 5B -0.441313 6A -0.422879 6B -0.377946 7A -0.371467 7B -0.248713 8A -0.248591 Virtual: 8B -0.031326 9A 0.004653 10A 0.031762 11A 0.038283 9B 0.047433 10B 0.057146 11B 0.074027 12A 0.083977 13A 0.099460 14A 0.101735 12B 0.102299 15A 0.124706 13B 0.139837 16A 0.152958 14B 0.154332 15B 0.172584 17A 0.179412 16B 0.180977 18A 0.221599 17B 0.242786 18B 0.267135 19A 0.272387 19B 0.284553 20A 0.306272 21A 0.317816 20B 0.360965 21B 0.437178 22A 0.598716 22B 0.668384 23A 0.688255 23B 0.692778 24A 0.705697 24B 0.735098 25A 0.740306 25B 0.742169 26A 0.760389 26B 0.841692 27A 0.870445 27B 0.891507 28A 0.944402 29A 0.978620 28B 0.987111 29B 1.039540 30A 1.063190 30B 1.099630 31A 1.112098 31B 1.142113 32A 1.162402 32B 1.265449 33A 1.475581 33B 1.490190 34A 1.738734 34B 1.786769 35A 1.854232 35B 1.862087 36A 1.931060 36B 2.040365 37B 2.056538 37A 2.064720 38A 2.146921 38B 2.165317 39A 2.205715 39B 2.403797 40A 2.468350 41A 2.522373 40B 2.571705 42A 2.656966 41B 2.831231 42B 2.919607 43B 4.215270 43A 4.223003 44A 4.298554 44B 4.469498 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387939885714 => Energetics <= Nuclear Repulsion Energy = 109.6585226811588569 One-Electron Energy = -425.1694965315584795 Two-Electron Energy = 178.8663892292869377 DFT Exchange-Correlation Energy = -19.2192947777444409 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638793988571365 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2461727 -1.3521718 -0.1059991 Magnitude : 0.1059991 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:23 2024 Module time: user time = 8.81 seconds = 0.15 minutes system time = 0.43 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2650.05 seconds = 44.17 minutes system time = 117.96 seconds = 1.97 minutes total time = 3330 seconds = 55.50 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:23 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.338386500172 12.000000000000 C -1.303138279623 -0.000000000000 1.338386500172 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.126149239805 1.007825032230 H 1.343829343757 2.229880674840 -2.097407104297 1.007825032230 H 2.611004188379 -0.450827447864 2.860720317923 1.007825032230 H -2.611004188379 0.450827447864 2.860720317923 1.007825032230 H -3.635256575315 0.350446501117 -2.126149239805 1.007825032230 H -1.343829343757 -2.229880674840 -2.097407104297 1.007825032230 Nuclear repulsion = 109.658522681158857 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1656 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000020269882 -0.000079536388 0.000183716745 2 0.000200305624 -0.000163856855 0.000710897211 3 -0.000200305624 0.000163856855 0.000710897211 4 -0.000020269882 0.000079536388 0.000183716745 5 0.000197115186 -0.000052254098 -0.000197504110 6 -0.000039815468 0.000190174860 -0.000206738874 7 -0.000330947414 0.000116399313 -0.000486166678 8 0.000330947414 -0.000116399313 -0.000486166678 9 -0.000197115186 0.000052254098 -0.000197504110 10 0.000039815468 -0.000190174860 -0.000206738874 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:24 2024 Module time: user time = 2.33 seconds = 0.04 minutes system time = 0.06 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2652.38 seconds = 44.21 minutes system time = 118.02 seconds = 1.97 minutes total time = 3331 seconds = 55.52 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.02 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.631742771888793, -0.350280791928731, -2.1243320209645793, 1.3437276970899599, 2.22994193182869, -2.0955898854562443, 2.611024738854093, -0.4507084280985723, 2.8625375367641017, -2.611024738854093, 0.4507084280985723, 2.8625375367641017, -3.631742771888793, 0.350280791928731, -2.1243320209645793, -1.3437276970899599, -2.22994193182869, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:24 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.631742771889 -0.350280791929 -2.124332020965 1.007825032230 H 1.343727697090 2.229941931829 -2.095589885456 1.007825032230 H 2.611024738854 -0.450708428099 2.862537536764 1.007825032230 H -2.611024738854 0.450708428099 2.862537536764 1.007825032230 H -3.631742771889 0.350280791929 -2.124332020965 1.007825032230 H -1.343727697090 -2.229941931829 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47710 B = 0.31072 C = 0.20454 [cm^-1] Rotational constants: A = 14303.07010 B = 9315.15355 C = 6131.91655 [MHz] Nuclear repulsion = 109.678203660989226 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216004 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9196411823E-04. Reciprocal condition number of the overlap matrix is 2.3250932158E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23736678633082 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43884853717955 -2.01482e-01 1.39600e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07157722149748 3.67271e-01 1.87680e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228189381239 -7.90705e-01 9.11048e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227924910170 2.64471e-06 8.86085e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377170158929 -1.49245e-03 2.23577e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387728969015 -1.05588e-04 2.22084e-05 DIIS @DF-RKS iter 7: -155.86387845923724 -1.16955e-06 2.23840e-06 DIIS @DF-RKS iter 8: -155.86387847461316 -1.53759e-08 3.66787e-07 DIIS @DF-RKS iter 9: -155.86387847519381 -5.80656e-10 5.08434e-08 DIIS @DF-RKS iter 10: -155.86387847521445 -2.06342e-11 1.28351e-08 DIIS @DF-RKS iter 11: -155.86387847521516 -7.10543e-13 1.51215e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999734786 ; deviation = -2.652e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194697 1B -10.194687 2A -10.179824 2B -10.179196 3A -0.839809 3B -0.692134 4A -0.633793 4B -0.535597 5A -0.496154 5B -0.441681 6A -0.422906 6B -0.377864 7A -0.371597 7B -0.248665 8A -0.248580 Virtual: 8B -0.031302 9A 0.004707 10A 0.031805 11A 0.038285 9B 0.047426 10B 0.057166 11B 0.074043 12A 0.084028 13A 0.099452 14A 0.101743 12B 0.102306 15A 0.124745 13B 0.139856 16A 0.152966 14B 0.154377 15B 0.172649 17A 0.179448 16B 0.181083 18A 0.221777 17B 0.242935 18B 0.267209 19A 0.272430 19B 0.284761 20A 0.306422 21A 0.318116 20B 0.361043 21B 0.437198 22A 0.598639 22B 0.668397 23A 0.688153 23B 0.692620 24A 0.705750 24B 0.735020 25A 0.740363 25B 0.742235 26A 0.760404 26B 0.841814 27A 0.870491 27B 0.891482 28A 0.944160 29A 0.979451 28B 0.987588 29B 1.040305 30A 1.063513 30B 1.099889 31A 1.112057 31B 1.142112 32A 1.162491 32B 1.265572 33A 1.475538 33B 1.490132 34A 1.738386 34B 1.786779 35A 1.854769 35B 1.862360 36A 1.931593 36B 2.041281 37B 2.057258 37A 2.065160 38A 2.147372 38B 2.165631 39A 2.206059 39B 2.404396 40A 2.468597 41A 2.523181 40B 2.571635 42A 2.657207 41B 2.831515 42B 2.919251 43B 4.215705 43A 4.223451 44A 4.298572 44B 4.469491 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387847521516 => Energetics <= Nuclear Repulsion Energy = 109.6782036609892259 One-Electron Energy = -425.2081554859050243 Two-Electron Energy = 178.8864212000128475 DFT Exchange-Correlation Energy = -19.2203478503122334 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638784752151594 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2395955 -1.3467628 -0.1071673 Magnitude : 0.1071673 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:26 2024 Module time: user time = 9.03 seconds = 0.15 minutes system time = 0.48 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2661.65 seconds = 44.36 minutes system time = 118.51 seconds = 1.98 minutes total time = 3333 seconds = 55.55 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:26 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.631742771889 -0.350280791929 -2.124332020965 1.007825032230 H 1.343727697090 2.229941931829 -2.095589885456 1.007825032230 H 2.611024738854 -0.450708428099 2.862537536764 1.007825032230 H -2.611024738854 0.450708428099 2.862537536764 1.007825032230 H -3.631742771889 0.350280791929 -2.124332020965 1.007825032230 H -1.343727697090 -2.229941931829 -2.095589885456 1.007825032230 Nuclear repulsion = 109.678203660989226 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216004 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000898626045 -0.000348995856 -0.000318967517 2 0.000021922303 0.000004234390 -0.000036807689 3 -0.000021922303 -0.000004234390 -0.000036807689 4 -0.000898626045 0.000348995856 -0.000318967517 5 -0.000822010258 0.000388901049 0.000399352821 6 0.000003435247 0.000000697115 -0.000030622959 7 -0.000003846282 -0.000001547750 -0.000008778741 8 0.000003846282 0.000001547750 -0.000008778741 9 0.000822010258 -0.000388901049 0.000399352821 10 -0.000003435247 -0.000000697115 -0.000030622959 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:27 2024 Module time: user time = 2.56 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2664.22 seconds = 44.40 minutes system time = 118.58 seconds = 1.98 minutes total time = 3334 seconds = 55.57 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.18 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6387703787413264, -0.350612210304681, -2.1243320209645793, 1.3439309904246963, 2.2298194178521844, -2.0955898854562443, 2.61098363790358, -0.4509464676288732, 2.8625375367641017, -2.61098363790358, 0.4509464676288732, 2.8625375367641017, -3.6387703787413264, 0.350612210304681, -2.1243320209645793, -1.3439309904246963, -2.2298194178521844, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:27 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.638770378741 -0.350612210305 -2.124332020965 1.007825032230 H 1.343930990425 2.229819417852 -2.095589885456 1.007825032230 H 2.610983637904 -0.450946467629 2.862537536764 1.007825032230 H -2.610983637904 0.450946467629 2.862537536764 1.007825032230 H -3.638770378741 0.350612210305 -2.124332020965 1.007825032230 H -1.343930990425 -2.229819417852 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47708 B = 0.31055 C = 0.20447 [cm^-1] Rotational constants: A = 14302.59362 B = 9310.18201 C = 6129.84939 [MHz] Nuclear repulsion = 109.653377536384227 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216018 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9196784375E-04. Reciprocal condition number of the overlap matrix is 2.3256471378E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23585905652655 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43840445428194 -2.02545e-01 1.39655e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06846380684144 3.69941e-01 1.87998e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86227896259015 -7.93815e-01 9.11693e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86226046447132 1.84981e-05 8.91086e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377191714499 -1.51145e-03 2.23389e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387731773937 -1.05401e-04 2.22660e-05 DIIS @DF-RKS iter 7: -155.86387849351252 -1.17577e-06 2.23913e-06 DIIS @DF-RKS iter 8: -155.86387850895818 -1.54457e-08 3.67853e-07 DIIS @DF-RKS iter 9: -155.86387850954418 -5.85999e-10 5.10908e-08 DIIS @DF-RKS iter 10: -155.86387850956515 -2.09752e-11 1.27303e-08 DIIS @DF-RKS iter 11: -155.86387850956581 -6.53699e-13 1.51440e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999736095 ; deviation = -2.639e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194996 1B -10.194986 2A -10.179930 2B -10.179302 3A -0.839850 3B -0.691959 4A -0.633594 4B -0.535515 5A -0.496011 5B -0.441293 6A -0.422968 6B -0.377901 7A -0.371325 7B -0.248765 8A -0.248658 Virtual: 8B -0.031368 9A 0.004691 10A 0.031737 11A 0.038271 9B 0.047397 10B 0.057141 11B 0.074002 12A 0.083929 13A 0.099430 14A 0.101702 12B 0.102291 15A 0.124673 13B 0.139815 16A 0.152960 14B 0.154307 15B 0.172519 17A 0.179433 16B 0.180898 18A 0.221298 17B 0.242401 18B 0.267078 19A 0.272412 19B 0.284574 20A 0.306307 21A 0.317620 20B 0.361004 21B 0.437166 22A 0.598604 22B 0.668340 23A 0.688486 23B 0.693151 24A 0.705698 24B 0.735113 25A 0.740280 25B 0.742224 26A 0.760518 26B 0.841673 27A 0.870341 27B 0.891358 28A 0.943996 29A 0.978388 28B 0.987339 29B 1.039124 30A 1.063005 30B 1.099586 31A 1.112100 31B 1.142064 32A 1.162288 32B 1.265299 33A 1.475262 33B 1.490073 34A 1.738749 34B 1.786850 35A 1.854220 35B 1.862272 36A 1.930978 36B 2.040094 37B 2.056876 37A 2.064842 38A 2.147206 38B 2.165431 39A 2.205833 39B 2.403569 40A 2.468583 41A 2.521462 40B 2.571571 42A 2.657071 41B 2.831310 42B 2.918879 43B 4.215185 43A 4.222903 44A 4.298390 44B 4.469249 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387850956581 => Energetics <= Nuclear Repulsion Energy = 109.6533775363842267 One-Electron Energy = -425.1599744061675210 Two-Electron Energy = 178.8613230478766525 DFT Exchange-Correlation Energy = -19.2186046876591874 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638785095658079 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2420906 -1.3467628 -0.1046722 Magnitude : 0.1046722 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:29 2024 Module time: user time = 9.67 seconds = 0.16 minutes system time = 0.49 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2674.14 seconds = 44.57 minutes system time = 119.08 seconds = 1.98 minutes total time = 3336 seconds = 55.60 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:29 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.638770378741 -0.350612210305 -2.124332020965 1.007825032230 H 1.343930990425 2.229819417852 -2.095589885456 1.007825032230 H 2.610983637904 -0.450946467629 2.862537536764 1.007825032230 H -2.610983637904 0.450946467629 2.862537536764 1.007825032230 H -3.638770378741 0.350612210305 -2.124332020965 1.007825032230 H -1.343930990425 -2.229819417852 -2.095589885456 1.007825032230 Nuclear repulsion = 109.653377536384227 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216018 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000799134805 0.000387051843 0.000260147785 2 -0.000081843082 -0.000001184300 0.000100711121 3 0.000081843082 0.000001184300 0.000100711121 4 0.000799134805 -0.000387051843 0.000260147785 5 0.000813113551 -0.000393762086 -0.000391938606 6 -0.000008671019 -0.000015543797 0.000026934375 7 0.000005053655 0.000000296340 0.000008349310 8 -0.000005053655 -0.000000296340 0.000008349310 9 -0.000813113551 0.000393762086 -0.000391938606 10 0.000008671019 0.000015543797 0.000026934375 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:30 2024 Module time: user time = 2.42 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2676.57 seconds = 44.61 minutes system time = 119.16 seconds = 1.99 minutes total time = 3337 seconds = 55.62 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.31 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.35296353919959117, -2.1243320209645793, 1.3423506981140065, 2.2307717751701253, -2.0955898854562443, 2.6113031344386837, -0.4490960772072561, 2.8625375367641017, -2.6113031344386837, 0.4490960772072561, 2.8625375367641017, -3.6352565753150596, 0.35296353919959117, -2.1243320209645793, -1.3423506981140065, -2.2307717751701253, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:30 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.352963539200 -2.124332020965 1.007825032230 H 1.342350698114 2.230771775170 -2.095589885456 1.007825032230 H 2.611303134439 -0.449096077207 2.862537536764 1.007825032230 H -2.611303134439 0.449096077207 2.862537536764 1.007825032230 H -3.635256575315 0.352963539200 -2.124332020965 1.007825032230 H -1.342350698114 -2.230771775170 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47705 B = 0.31063 C = 0.20451 [cm^-1] Rotational constants: A = 14301.46177 B = 9312.49624 C = 6131.06050 [MHz] Nuclear repulsion = 109.659706182195492 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9192333200E-04. Reciprocal condition number of the overlap matrix is 2.3249198826E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23614092018900 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43849362764584 -2.02353e-01 1.39644e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06918306748807 3.69311e-01 1.87924e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228388995528 -7.93101e-01 9.10758e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227265217926 1.12378e-05 8.88261e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377348667969 -1.50083e-03 2.23283e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387878143586 -1.05295e-04 2.22626e-05 DIIS @DF-RKS iter 7: -155.86387995703549 -1.17560e-06 2.23530e-06 DIIS @DF-RKS iter 8: -155.86387997242687 -1.53914e-08 3.67684e-07 DIIS @DF-RKS iter 9: -155.86387997301210 -5.85231e-10 5.09466e-08 DIIS @DF-RKS iter 10: -155.86387997303297 -2.08615e-11 1.27642e-08 DIIS @DF-RKS iter 11: -155.86387997303345 -4.83169e-13 1.51446e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999737195 ; deviation = -2.628e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194972 1B -10.194962 2A -10.179851 2B -10.179222 3A -0.839827 3B -0.691982 4A -0.633581 4B -0.535441 5A -0.496050 5B -0.441534 6A -0.422889 6B -0.377801 7A -0.371480 7B -0.248714 8A -0.248561 Virtual: 8B -0.031337 9A 0.004681 10A 0.031778 11A 0.038286 9B 0.047412 10B 0.057166 11B 0.073988 12A 0.083951 13A 0.099448 14A 0.101663 12B 0.102304 15A 0.124706 13B 0.139827 16A 0.152944 14B 0.154281 15B 0.172516 17A 0.179415 16B 0.180975 18A 0.221470 17B 0.242570 18B 0.267034 19A 0.272389 19B 0.284553 20A 0.306170 21A 0.317756 20B 0.361037 21B 0.437191 22A 0.598596 22B 0.668401 23A 0.688387 23B 0.692990 24A 0.705777 24B 0.735064 25A 0.740372 25B 0.742250 26A 0.760435 26B 0.841739 27A 0.870375 27B 0.891679 28A 0.944156 29A 0.978626 28B 0.987395 29B 1.039091 30A 1.062700 30B 1.099803 31A 1.112042 31B 1.142328 32A 1.162483 32B 1.265657 33A 1.475890 33B 1.489704 34A 1.738533 34B 1.787029 35A 1.854204 35B 1.862325 36A 1.931207 36B 2.040486 37B 2.056819 37A 2.065053 38A 2.147314 38B 2.165706 39A 2.205896 39B 2.403202 40A 2.468285 41A 2.521623 40B 2.571718 42A 2.657048 41B 2.831301 42B 2.919114 43B 4.215270 43A 4.222936 44A 4.298458 44B 4.469384 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387997303345 => Energetics <= Nuclear Repulsion Energy = 109.6597061821954924 One-Electron Energy = -425.1728282970217947 Two-Electron Energy = 178.8681100892824247 DFT Exchange-Correlation Energy = -19.2188679474896027 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638799730334483 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2408853 -1.3467628 -0.1058775 Magnitude : 0.1058775 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:33 2024 Module time: user time = 9.16 seconds = 0.15 minutes system time = 0.49 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2685.95 seconds = 44.77 minutes system time = 119.65 seconds = 1.99 minutes total time = 3340 seconds = 55.67 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:33 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.352963539200 -2.124332020965 1.007825032230 H 1.342350698114 2.230771775170 -2.095589885456 1.007825032230 H 2.611303134439 -0.449096077207 2.862537536764 1.007825032230 H -2.611303134439 0.449096077207 2.862537536764 1.007825032230 H -3.635256575315 0.352963539200 -2.124332020965 1.007825032230 H -1.342350698114 -2.230771775170 -2.095589885456 1.007825032230 Nuclear repulsion = 109.659706182195478 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000032748563 -0.000133166271 0.000259750198 2 0.000079635720 -0.000074003070 0.000001854505 3 -0.000079635720 0.000074003070 0.000001854505 4 -0.000032748563 0.000133166271 0.000259750198 5 0.000283470237 -0.000263885423 -0.000085239490 6 -0.000255587827 0.000391583273 -0.000118029930 7 -0.000026970976 0.000056598515 -0.000054128473 8 0.000026970976 -0.000056598515 -0.000054128473 9 -0.000283470237 0.000263885423 -0.000085239490 10 0.000255587827 -0.000391583273 -0.000118029930 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:33 2024 Module time: user time = 2.53 seconds = 0.04 minutes system time = 0.09 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2688.49 seconds = 44.81 minutes system time = 119.74 seconds = 2.00 minutes total time = 3340 seconds = 55.67 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.20 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.34792946303382083, -2.1243320209645793, 1.3453079894006497, 2.2289895745107495, -2.0955898854562443, 2.610705242318989, -0.4525588185201894, 2.8625375367641017, -2.610705242318989, 0.4525588185201894, 2.8625375367641017, -3.6352565753150596, 0.34792946303382083, -2.1243320209645793, -1.3453079894006497, -2.2289895745107495, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:33 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.347929463034 -2.124332020965 1.007825032230 H 1.345307989401 2.228989574511 -2.095589885456 1.007825032230 H 2.610705242319 -0.452558818520 2.862537536764 1.007825032230 H -2.610705242319 0.452558818520 2.862537536764 1.007825032230 H -3.635256575315 0.347929463034 -2.124332020965 1.007825032230 H -1.345307989401 -2.228989574511 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47714 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14304.19777 B = 9312.83800 C = 6130.70591 [MHz] Nuclear repulsion = 109.671845249670014 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9200858355E-04. Reciprocal condition number of the overlap matrix is 2.3258206083E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23708696335308 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43876306766748 -2.01676e-01 1.39611e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07086493417034 3.67898e-01 1.87755e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86227995396095 -7.91415e-01 9.11965e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227010391443 9.85005e-06 8.88885e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377305470592 -1.50295e-03 2.23685e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387875119820 -1.05696e-04 2.22119e-05 DIIS @DF-RKS iter 7: -155.86387992092543 -1.16973e-06 2.24219e-06 DIIS @DF-RKS iter 8: -155.86387993635520 -1.54298e-08 3.66954e-07 DIIS @DF-RKS iter 9: -155.86387993693660 -5.81394e-10 5.09868e-08 DIIS @DF-RKS iter 10: -155.86387993695746 -2.08615e-11 1.28023e-08 DIIS @DF-RKS iter 11: -155.86387993695823 -7.67386e-13 1.51211e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999733699 ; deviation = -2.663e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194722 1B -10.194712 2A -10.179904 2B -10.179276 3A -0.839831 3B -0.692111 4A -0.633805 4B -0.535670 5A -0.496115 5B -0.441440 6A -0.422984 6B -0.377964 7A -0.371441 7B -0.248716 8A -0.248677 Virtual: 8B -0.031332 9A 0.004717 10A 0.031764 11A 0.038271 9B 0.047412 10B 0.057141 11B 0.074058 12A 0.084007 13A 0.099435 14A 0.101781 12B 0.102294 15A 0.124712 13B 0.139844 16A 0.152983 14B 0.154403 15B 0.172654 17A 0.179466 16B 0.181005 18A 0.221606 17B 0.242764 18B 0.267255 19A 0.272452 19B 0.284781 20A 0.306562 21A 0.317977 20B 0.361010 21B 0.437173 22A 0.598648 22B 0.668337 23A 0.688253 23B 0.692784 24A 0.705671 24B 0.735069 25A 0.740271 25B 0.742210 26A 0.760487 26B 0.841749 27A 0.870456 27B 0.891160 28A 0.943999 29A 0.979216 28B 0.987533 29B 1.040333 30A 1.063814 30B 1.099668 31A 1.112114 31B 1.141849 32A 1.162296 32B 1.265213 33A 1.474909 33B 1.490500 34A 1.738603 34B 1.786599 35A 1.854786 35B 1.862305 36A 1.931361 36B 2.040910 37B 2.057301 37A 2.064946 38A 2.147262 38B 2.165353 39A 2.206000 39B 2.404758 40A 2.468892 41A 2.523018 40B 2.571488 42A 2.657230 41B 2.831525 42B 2.919016 43B 4.215620 43A 4.223417 44A 4.298502 44B 4.469355 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387993695823 => Energetics <= Nuclear Repulsion Energy = 109.6718452496700138 One-Electron Energy = -425.1952567027749978 Two-Electron Energy = 178.8796137741630901 DFT Exchange-Correlation Energy = -19.2200822580163369 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638799369582273 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2407980 -1.3467628 -0.1059648 Magnitude : 0.1059648 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:36 2024 Module time: user time = 10.49 seconds = 0.17 minutes system time = 0.58 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2699.26 seconds = 44.99 minutes system time = 120.33 seconds = 2.01 minutes total time = 3343 seconds = 55.72 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:36 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.347929463034 -2.124332020965 1.007825032230 H 1.345307989401 2.228989574511 -2.095589885456 1.007825032230 H 2.610705242319 -0.452558818520 2.862537536764 1.007825032230 H -2.610705242319 0.452558818520 2.862537536764 1.007825032230 H -3.635256575315 0.347929463034 -2.124332020965 1.007825032230 H -1.345307989401 -2.228989574511 -2.095589885456 1.007825032230 Nuclear repulsion = 109.671845249670014 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000060836412 0.000177187669 -0.000315004289 2 -0.000140122205 0.000076745584 0.000062052901 3 0.000140122205 -0.000076745584 0.000062052901 4 -0.000060836412 -0.000177187669 -0.000315004289 5 -0.000287457329 0.000254773411 0.000088351569 6 0.000251036742 -0.000408052288 0.000115141049 7 0.000027987508 -0.000057938818 0.000053632022 8 -0.000027987508 0.000057938818 0.000053632022 9 0.000287457329 -0.000254773411 0.000088351569 10 -0.000251036742 0.000408052288 0.000115141049 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:37 2024 Module time: user time = 3.59 seconds = 0.06 minutes system time = 0.11 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2702.85 seconds = 45.05 minutes system time = 120.44 seconds = 2.01 minutes total time = 3344 seconds = 55.73 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:04.20 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1272075437047144, 1.343829343757328, 2.2298806748404374, -2.0941521240861767, 2.6110041883788364, -0.4508274478637227, 2.8639752981341693, -2.6110041883788364, 0.4508274478637227, 2.8639752981341693, -3.6352565753150596, 0.350446501116706, -2.1272075437047144, -1.343829343757328, -2.2298806748404374, -2.0941521240861767], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:38 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.127207543705 1.007825032230 H 1.343829343757 2.229880674840 -2.094152124086 1.007825032230 H 2.611004188379 -0.450827447864 2.863975298134 1.007825032230 H -2.611004188379 0.450827447864 2.863975298134 1.007825032230 H -3.635256575315 0.350446501117 -2.127207543705 1.007825032230 H -1.343829343757 -2.229880674840 -2.094152124086 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47698 B = 0.31064 C = 0.20448 [cm^-1] Rotational constants: A = 14299.53458 B = 9312.66832 C = 6130.27738 [MHz] Nuclear repulsion = 109.658235642050172 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9198935759E-04. Reciprocal condition number of the overlap matrix is 2.3257413453E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23615913134179 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43850921906764 -2.02350e-01 1.39642e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06911935321801 3.69390e-01 1.87937e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228364587578 -7.93164e-01 9.10991e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227238867835 1.12572e-05 8.88340e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377355401862 -1.50117e-03 2.23313e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387888613370 -1.05332e-04 2.22474e-05 DIIS @DF-RKS iter 7: -155.86388005976835 -1.17363e-06 2.23736e-06 DIIS @DF-RKS iter 8: -155.86388007515953 -1.53912e-08 3.67339e-07 DIIS @DF-RKS iter 9: -155.86388007574220 -5.82673e-10 5.09914e-08 DIIS @DF-RKS iter 10: -155.86388007576303 -2.08331e-11 1.27470e-08 DIIS @DF-RKS iter 11: -155.86388007576386 -8.24230e-13 1.51282e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999739571 ; deviation = -2.604e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194920 1B -10.194910 2A -10.179953 2B -10.179325 3A -0.839852 3B -0.691997 4A -0.633677 4B -0.535492 5A -0.495963 5B -0.441479 6A -0.422920 6B -0.377891 7A -0.371451 7B -0.248715 8A -0.248638 Virtual: 8B -0.031333 9A 0.004701 10A 0.031752 11A 0.038255 9B 0.047411 10B 0.057144 11B 0.073992 12A 0.083979 13A 0.099416 14A 0.101710 12B 0.102292 15A 0.124688 13B 0.139812 16A 0.152958 14B 0.154349 15B 0.172543 17A 0.179452 16B 0.180972 18A 0.221256 17B 0.242617 18B 0.267184 19A 0.272279 19B 0.284571 20A 0.306403 21A 0.317826 20B 0.360989 21B 0.437149 22A 0.598630 22B 0.668333 23A 0.688304 23B 0.692910 24A 0.705679 24B 0.734997 25A 0.740320 25B 0.742259 26A 0.760526 26B 0.841654 27A 0.870384 27B 0.891330 28A 0.943973 29A 0.978527 28B 0.987512 29B 1.039757 30A 1.063293 30B 1.099689 31A 1.111995 31B 1.142105 32A 1.162195 32B 1.265414 33A 1.475364 33B 1.489937 34A 1.738247 34B 1.786714 35A 1.853953 35B 1.862476 36A 1.931323 36B 2.040423 37B 2.056329 37A 2.065102 38A 2.147436 38B 2.165591 39A 2.205917 39B 2.404065 40A 2.468655 41A 2.521774 40B 2.571457 42A 2.657290 41B 2.831546 42B 2.918539 43B 4.215391 43A 4.223020 44A 4.298388 44B 4.469255 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86388007576386 => Energetics <= Nuclear Repulsion Energy = 109.6582356420501725 One-Electron Energy = -425.1692067079368371 Two-Electron Energy = 178.8660250813217090 DFT Exchange-Correlation Energy = -19.2189340911988751 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638800757638592 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2405694 -1.3467628 -0.1061934 Magnitude : 0.1061934 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:41 2024 Module time: user time = 11.06 seconds = 0.18 minutes system time = 0.63 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2714.15 seconds = 45.24 minutes system time = 121.09 seconds = 2.02 minutes total time = 3348 seconds = 55.80 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:41 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.127207543705 1.007825032230 H 1.343829343757 2.229880674840 -2.094152124086 1.007825032230 H 2.611004188379 -0.450827447864 2.863975298134 1.007825032230 H -2.611004188379 0.450827447864 2.863975298134 1.007825032230 H -3.635256575315 0.350446501117 -2.127207543705 1.007825032230 H -1.343829343757 -2.229880674840 -2.094152124086 1.007825032230 Nuclear repulsion = 109.658235642050172 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000215598001 0.000319420687 0.000188480322 2 -0.000224477063 0.000141654818 -0.000324980387 3 0.000224477063 -0.000141654818 -0.000324980387 4 0.000215598001 -0.000319420687 0.000188480322 5 0.000324015037 -0.000141330006 -0.000281250738 6 0.000061546714 -0.000201725325 0.000117958150 7 0.000217114501 -0.000079434878 0.000304018884 8 -0.000217114501 0.000079434878 0.000304018884 9 -0.000324015037 0.000141330006 -0.000281250738 10 -0.000061546714 0.000201725325 0.000117958150 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:42 2024 Module time: user time = 3.38 seconds = 0.06 minutes system time = 0.10 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2717.54 seconds = 45.29 minutes system time = 121.19 seconds = 2.02 minutes total time = 3349 seconds = 55.82 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:04.18 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.121456498224444, 1.343829343757328, 2.2298806748404374, -2.097027646826312, 2.6110041883788364, -0.4508274478637227, 2.861099775394034, -2.6110041883788364, 0.4508274478637227, 2.861099775394034, -3.6352565753150596, 0.350446501116706, -2.121456498224444, -1.343829343757328, -2.2298806748404374, -2.097027646826312], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:42 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.121456498224 1.007825032230 H 1.343829343757 2.229880674840 -2.097027646826 1.007825032230 H 2.611004188379 -0.450827447864 2.861099775394 1.007825032230 H -2.611004188379 0.450827447864 2.861099775394 1.007825032230 H -3.635256575315 0.350446501117 -2.121456498224 1.007825032230 H -1.343829343757 -2.229880674840 -2.097027646826 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47720 B = 0.31064 C = 0.20452 [cm^-1] Rotational constants: A = 14306.12503 B = 9312.66832 C = 6131.48831 [MHz] Nuclear repulsion = 109.673322147782542 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1648 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9194280290E-04. Reciprocal condition number of the overlap matrix is 2.3250019178E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23706869912772 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43874741322176 -2.01679e-01 1.39613e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07092675114868 3.67821e-01 1.87742e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228025793335 -7.91354e-01 9.11745e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227038366650 9.87427e-06 8.88830e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377309477041 -1.50271e-03 2.23653e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387875144567 -1.05657e-04 2.22270e-05 DIIS @DF-RKS iter 7: -155.86387992313053 -1.17168e-06 2.24014e-06 DIIS @DF-RKS iter 8: -155.86387993856070 -1.54302e-08 3.67299e-07 DIIS @DF-RKS iter 9: -155.86387993914471 -5.84009e-10 5.09418e-08 DIIS @DF-RKS iter 10: -155.86387993916549 -2.07763e-11 1.28198e-08 DIIS @DF-RKS iter 11: -155.86387993916597 -4.83169e-13 1.51373e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999731330 ; deviation = -2.687e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194774 1B -10.194764 2A -10.179801 2B -10.179173 3A -0.839806 3B -0.692096 4A -0.633708 4B -0.535619 5A -0.496202 5B -0.441495 6A -0.422954 6B -0.377874 7A -0.371471 7B -0.248714 8A -0.248600 Virtual: 8B -0.031336 9A 0.004697 10A 0.031790 11A 0.038302 9B 0.047413 10B 0.057163 11B 0.074053 12A 0.083978 13A 0.099466 14A 0.101734 12B 0.102306 15A 0.124730 13B 0.139859 16A 0.152969 14B 0.154336 15B 0.172627 17A 0.179429 16B 0.181008 18A 0.221820 17B 0.242718 18B 0.267101 19A 0.272562 19B 0.284764 20A 0.306328 21A 0.317909 20B 0.361059 21B 0.437215 22A 0.598614 22B 0.668405 23A 0.688336 23B 0.692864 24A 0.705768 24B 0.735136 25A 0.740322 25B 0.742200 26A 0.760396 26B 0.841834 27A 0.870447 27B 0.891509 28A 0.944183 29A 0.979314 28B 0.987415 29B 1.039667 30A 1.063220 30B 1.099785 31A 1.112162 31B 1.142071 32A 1.162584 32B 1.265455 33A 1.475434 33B 1.490269 34A 1.738890 34B 1.786912 35A 1.855037 35B 1.862157 36A 1.931246 36B 2.040947 37B 2.057821 37A 2.064901 38A 2.147143 38B 2.165468 39A 2.205977 39B 2.403893 40A 2.468523 41A 2.522866 40B 2.571750 42A 2.656987 41B 2.831279 42B 2.919591 43B 4.215499 43A 4.223334 44A 4.298573 44B 4.469485 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387993916597 => Energetics <= Nuclear Repulsion Energy = 109.6733221477825424 One-Electron Energy = -425.1988902480494517 Two-Electron Energy = 178.8817045905897487 DFT Exchange-Correlation Energy = -19.2200164294888012 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638799391659688 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2411137 -1.3467628 -0.1056491 Magnitude : 0.1056491 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:45 2024 Module time: user time = 10.19 seconds = 0.17 minutes system time = 0.66 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2728.03 seconds = 45.47 minutes system time = 121.86 seconds = 2.03 minutes total time = 3352 seconds = 55.87 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:45 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.121456498224 1.007825032230 H 1.343829343757 2.229880674840 -2.097027646826 1.007825032230 H 2.611004188379 -0.450827447864 2.861099775394 1.007825032230 H -2.611004188379 0.450827447864 2.861099775394 1.007825032230 H -3.635256575315 0.350446501117 -2.121456498224 1.007825032230 H -1.343829343757 -2.229880674840 -2.097027646826 1.007825032230 Nuclear repulsion = 109.673322147782542 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1648 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000309581967 -0.000277763407 -0.000242341614 2 0.000165816737 -0.000138776490 0.000389480769 3 -0.000165816737 0.000138776490 0.000389480769 4 -0.000309581967 0.000277763407 -0.000242341614 5 -0.000327760481 0.000132387285 0.000283599797 6 -0.000066931921 0.000187145869 -0.000121901331 7 -0.000216621431 0.000078466342 -0.000304685221 8 0.000216621431 -0.000078466342 -0.000304685221 9 0.000327760481 -0.000132387285 0.000283599797 10 0.000066931921 -0.000187145869 -0.000121901331 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:45 2024 Module time: user time = 2.86 seconds = 0.05 minutes system time = 0.11 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2730.89 seconds = 45.51 minutes system time = 121.97 seconds = 2.03 minutes total time = 3352 seconds = 55.87 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.74 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.3410126822020587, 2.2289244201492218, -2.0955898854562443, 2.6106833843541652, -0.452685410718545, 2.8625375367641017, -2.6106833843541652, 0.452685410718545, 2.8625375367641017, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.3410126822020587, -2.2289244201492218, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:46 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.341012682202 2.228924420149 -2.095589885456 1.007825032230 H 2.610683384354 -0.452685410719 2.862537536764 1.007825032230 H -2.610683384354 0.452685410719 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.341012682202 -2.228924420149 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47709 B = 0.31068 C = 0.20452 [cm^-1] Rotational constants: A = 14302.65950 B = 9313.81359 C = 6131.41134 [MHz] Nuclear repulsion = 109.668334625112692 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1658 Max Points = 255 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9193004797E-04. Reciprocal condition number of the overlap matrix is 2.3247947722E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23672353871910 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43861092263302 -2.01887e-01 1.39632e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06988537632429 3.68726e-01 1.87853e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86227599564924 -7.92391e-01 9.13223e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86225786484158 1.81308e-05 8.92521e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377447966771 -1.51661e-03 2.23448e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387995703848 -1.05477e-04 2.22430e-05 DIIS @DF-RKS iter 7: -155.86388113023889 -1.17320e-06 2.23952e-06 DIIS @DF-RKS iter 8: -155.86388114566651 -1.54276e-08 3.67446e-07 DIIS @DF-RKS iter 9: -155.86388114625100 -5.84492e-10 5.10395e-08 DIIS @DF-RKS iter 10: -155.86388114627184 -2.08331e-11 1.27862e-08 DIIS @DF-RKS iter 11: -155.86388114627258 -7.38964e-13 1.51443e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999742084 ; deviation = -2.579e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194849 1B -10.194839 2A -10.179867 2B -10.179239 3A -0.839848 3B -0.692013 4A -0.633705 4B -0.535514 5A -0.496058 5B -0.441555 6A -0.422958 6B -0.377867 7A -0.371459 7B -0.248719 8A -0.248609 Virtual: 8B -0.031345 9A 0.004749 10A 0.031778 11A 0.038273 9B 0.047406 10B 0.057162 11B 0.074018 12A 0.083967 13A 0.099449 14A 0.101683 12B 0.102296 15A 0.124710 13B 0.139831 16A 0.152955 14B 0.154323 15B 0.172602 17A 0.179444 16B 0.180962 18A 0.221533 17B 0.242574 18B 0.266986 19A 0.272416 19B 0.284683 20A 0.306325 21A 0.317890 20B 0.361048 21B 0.437228 22A 0.598600 22B 0.668422 23A 0.688293 23B 0.692999 24A 0.705666 24B 0.735210 25A 0.740275 25B 0.742265 26A 0.760485 26B 0.841886 27A 0.870417 27B 0.891131 28A 0.944176 29A 0.978950 28B 0.987413 29B 1.039532 30A 1.063080 30B 1.099721 31A 1.112110 31B 1.141819 32A 1.162927 32B 1.265392 33A 1.475119 33B 1.490609 34A 1.738391 34B 1.786131 35A 1.854427 35B 1.863370 36A 1.931313 36B 2.040662 37B 2.056977 37A 2.064956 38A 2.147806 38B 2.165490 39A 2.205890 39B 2.403665 40A 2.468600 41A 2.522390 40B 2.571505 42A 2.657170 41B 2.831510 42B 2.918823 43B 4.215335 43A 4.223151 44A 4.298500 44B 4.469311 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86388114627258 => Energetics <= Nuclear Repulsion Energy = 109.6683346251126920 One-Electron Energy = -425.1892265500352437 Two-Electron Energy = 178.8764500829580868 DFT Exchange-Correlation Energy = -19.2194393043080751 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638811462725755 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2400733 -1.3467628 -0.1066894 Magnitude : 0.1066894 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:48 2024 Module time: user time = 9.24 seconds = 0.15 minutes system time = 0.50 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2740.40 seconds = 45.67 minutes system time = 122.48 seconds = 2.04 minutes total time = 3355 seconds = 55.92 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:48 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.341012682202 2.228924420149 -2.095589885456 1.007825032230 H 2.610683384354 -0.452685410719 2.862537536764 1.007825032230 H -2.610683384354 0.452685410719 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.341012682202 -2.228924420149 -2.095589885456 1.007825032230 Nuclear repulsion = 109.668334625112678 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1658 Max Points = 255 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000016152378 -0.000012799944 -0.000206706842 2 -0.000202662328 0.000073325006 0.000089651032 3 0.000202662328 -0.000073325006 0.000089651032 4 0.000016152378 0.000012799944 -0.000206706842 5 0.000004059713 -0.000060102705 0.000022928133 6 -0.000104458009 0.000017923299 0.000031727552 7 0.000026796838 -0.000050385021 0.000066651088 8 -0.000026796838 0.000050385021 0.000066651088 9 -0.000004059713 0.000060102705 0.000022928133 10 0.000104458009 -0.000017923299 0.000031727552 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:49 2024 Module time: user time = 3.27 seconds = 0.05 minutes system time = 0.12 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2743.68 seconds = 45.73 minutes system time = 122.61 seconds = 2.04 minutes total time = 3356 seconds = 55.93 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.52 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.3466460053125975, 2.230836929531653, -2.0955898854562443, 2.6113249924035076, -0.4489694850089005, 2.8625375367641017, -2.6113249924035076, 0.4489694850089005, 2.8625375367641017, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.3466460053125975, -2.230836929531653, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:49 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.346646005313 2.230836929532 -2.095589885456 1.007825032230 H 2.611324992404 -0.448969485009 2.862537536764 1.007825032230 H -2.611324992404 0.448969485009 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.346646005313 -2.230836929532 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47710 B = 0.31060 C = 0.20449 [cm^-1] Rotational constants: A = 14303.00330 B = 9311.52092 C = 6130.35450 [MHz] Nuclear repulsion = 109.663209101455735 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216008 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9200188912E-04. Reciprocal condition number of the overlap matrix is 2.3259461937E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23650549219010 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43864861090756 -2.02143e-01 1.39624e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07016593911251 3.68483e-01 1.87825e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86229003395977 -7.92124e-01 9.09515e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86228698669407 3.04727e-06 8.84650e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377432242799 -1.48734e-03 2.23516e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387983117774 -1.05509e-04 2.22314e-05 DIIS @DF-RKS iter 7: -155.86388100329407 -1.17212e-06 2.23797e-06 DIIS @DF-RKS iter 8: -155.86388101868684 -1.53928e-08 3.67190e-07 DIIS @DF-RKS iter 9: -155.86388101926940 -5.82560e-10 5.08937e-08 DIIS @DF-RKS iter 10: -155.86388101929009 -2.06910e-11 1.27803e-08 DIIS @DF-RKS iter 11: -155.86388101929074 -6.53699e-13 1.51215e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999728830 ; deviation = -2.712e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194845 1B -10.194835 2A -10.179887 2B -10.179259 3A -0.839810 3B -0.692080 4A -0.633680 4B -0.535597 5A -0.496107 5B -0.441418 6A -0.422915 6B -0.377897 7A -0.371462 7B -0.248711 8A -0.248629 Virtual: 8B -0.031325 9A 0.004649 10A 0.031764 11A 0.038283 9B 0.047418 10B 0.057145 11B 0.074028 12A 0.083991 13A 0.099433 14A 0.101762 12B 0.102302 15A 0.124708 13B 0.139840 16A 0.152972 14B 0.154361 15B 0.172568 17A 0.179438 16B 0.181018 18A 0.221543 17B 0.242762 18B 0.267301 19A 0.272427 19B 0.284651 20A 0.306406 21A 0.317843 20B 0.360999 21B 0.437135 22A 0.598644 22B 0.668315 23A 0.688347 23B 0.692774 24A 0.705782 24B 0.734922 25A 0.740367 25B 0.742195 26A 0.760437 26B 0.841602 27A 0.870415 27B 0.891708 28A 0.943980 29A 0.978892 28B 0.987515 29B 1.039890 30A 1.063432 30B 1.099747 31A 1.112046 31B 1.142360 32A 1.161852 32B 1.265477 33A 1.475679 33B 1.489597 34A 1.738743 34B 1.787493 35A 1.854567 35B 1.861262 36A 1.931255 36B 2.040735 37B 2.057145 37A 2.065043 38A 2.146771 38B 2.165569 39A 2.206004 39B 2.404292 40A 2.468577 41A 2.522250 40B 2.571701 42A 2.657107 41B 2.831316 42B 2.919306 43B 4.215554 43A 4.223203 44A 4.298460 44B 4.469428 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86388101929074 => Energetics <= Nuclear Repulsion Energy = 109.6632091014557346 One-Electron Energy = -425.1788483176097202 Two-Electron Energy = 178.8712683151371436 DFT Exchange-Correlation Energy = -19.2195101182738846 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638810192907442 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2416088 -1.3467628 -0.1051540 Magnitude : 0.1051540 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:52 2024 Module time: user time = 10.59 seconds = 0.18 minutes system time = 0.61 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2754.58 seconds = 45.91 minutes system time = 123.23 seconds = 2.05 minutes total time = 3359 seconds = 55.98 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:52 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.346646005313 2.230836929532 -2.095589885456 1.007825032230 H 2.611324992404 -0.448969485009 2.862537536764 1.007825032230 H -2.611324992404 0.448969485009 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.346646005313 -2.230836929532 -2.095589885456 1.007825032230 Nuclear repulsion = 109.663209101455735 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216008 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000109786958 0.000053673415 0.000153014210 2 0.000142591932 -0.000070081754 -0.000026188458 3 -0.000142591932 0.000070081754 -0.000026188458 4 -0.000109786958 -0.000053673415 0.000153014210 5 -0.000006954610 0.000051060460 -0.000020140751 6 0.000098680579 -0.000031530420 -0.000036008741 7 -0.000025180929 0.000048832858 -0.000066549996 8 0.000025180929 -0.000048832858 -0.000066549996 9 0.000006954610 -0.000051060460 -0.000020140751 10 -0.000098680579 0.000031530420 -0.000036008741 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:53 2024 Module time: user time = 2.60 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2757.19 seconds = 45.95 minutes system time = 123.31 seconds = 2.06 minutes total time = 3360 seconds = 56.00 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.85 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.343829343757328, 2.226739762816658, -2.0955898854562443, 2.611275230469249, -0.44925768533784366, 2.8625375367641017, -2.611275230469249, 0.44925768533784366, 2.8625375367641017, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.343829343757328, -2.226739762816658, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:53 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.226739762817 -2.095589885456 1.007825032230 H 2.611275230469 -0.449257685338 2.862537536764 1.007825032230 H -2.611275230469 0.449257685338 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.226739762817 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47721 B = 0.31068 C = 0.20450 [cm^-1] Rotational constants: A = 14306.25912 B = 9314.02411 C = 6130.84127 [MHz] Nuclear repulsion = 109.677992144573139 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 215996 Total Blocks = 1648 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9200057995E-04. Reciprocal condition number of the overlap matrix is 2.3255450195E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23741926183249 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43883264194753 -2.01413e-01 1.39603e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07138567165762 3.67447e-01 1.87701e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86227924470160 -7.90894e-01 9.11841e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227150913430 7.73557e-06 8.88195e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377189667888 -1.50039e-03 2.23570e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387747817616 -1.05581e-04 2.21985e-05 DIIS @DF-RKS iter 7: -155.86387864635489 -1.16818e-06 2.23851e-06 DIIS @DF-RKS iter 8: -155.86387866173033 -1.53754e-08 3.66703e-07 DIIS @DF-RKS iter 9: -155.86387866231033 -5.80002e-10 5.08093e-08 DIIS @DF-RKS iter 10: -155.86387866233096 -2.06342e-11 1.28208e-08 DIIS @DF-RKS iter 11: -155.86387866233176 -7.95808e-13 1.51130e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999738682 ; deviation = -2.613e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194686 1B -10.194676 2A -10.179877 2B -10.179249 3A -0.839861 3B -0.692110 4A -0.633825 4B -0.535691 5A -0.496100 5B -0.441546 6A -0.423115 6B -0.377920 7A -0.371499 7B -0.248780 8A -0.248574 Virtual: 8B -0.031355 9A 0.004808 10A 0.031762 11A 0.038275 9B 0.047414 10B 0.057184 11B 0.074036 12A 0.083999 13A 0.099459 14A 0.101764 12B 0.102317 15A 0.124707 13B 0.139828 16A 0.153010 14B 0.154417 15B 0.172650 17A 0.179480 16B 0.181008 18A 0.221539 17B 0.242701 18B 0.267309 19A 0.272503 19B 0.284826 20A 0.306719 21A 0.317847 20B 0.361058 21B 0.437150 22A 0.598583 22B 0.668377 23A 0.688324 23B 0.692887 24A 0.705528 24B 0.734944 25A 0.740358 25B 0.742255 26A 0.760442 26B 0.841746 27A 0.870479 27B 0.891672 28A 0.943967 29A 0.979019 28B 0.987860 29B 1.040276 30A 1.063735 30B 1.099808 31A 1.112225 31B 1.142044 32A 1.162240 32B 1.265325 33A 1.475651 33B 1.489861 34A 1.738472 34B 1.786621 35A 1.854525 35B 1.862829 36A 1.931298 36B 2.040946 37B 2.057049 37A 2.065226 38A 2.147780 38B 2.165586 39A 2.206042 39B 2.404803 40A 2.469245 41A 2.522398 40B 2.571679 42A 2.657105 41B 2.831446 42B 2.919304 43B 4.215531 43A 4.223473 44A 4.298532 44B 4.469365 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387866233176 => Energetics <= Nuclear Repulsion Energy = 109.6779921445731389 One-Electron Energy = -425.2070685507548546 Two-Electron Energy = 178.8855592580312930 DFT Exchange-Correlation Energy = -19.2203615141813202 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638786623317571 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2407539 -1.3467628 -0.1060089 Magnitude : 0.1060089 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:55 2024 Module time: user time = 9.22 seconds = 0.15 minutes system time = 0.47 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2766.64 seconds = 46.11 minutes system time = 123.78 seconds = 2.06 minutes total time = 3362 seconds = 56.03 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:55 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.226739762817 -2.095589885456 1.007825032230 H 2.611275230469 -0.449257685338 2.862537536764 1.007825032230 H -2.611275230469 0.449257685338 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.226739762817 -2.095589885456 1.007825032230 Nuclear repulsion = 109.677992144573139 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 215996 Total Blocks = 1648 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000299539672 0.000823817551 -0.000408282357 2 -0.000012370673 -0.000072547846 0.000103222134 3 0.000012370673 0.000072547846 0.000103222134 4 0.000299539672 -0.000823817551 -0.000408282357 5 -0.000014705615 0.000013181145 -0.000022547743 6 0.000307579722 -0.000861288569 0.000377569950 7 -0.000018761183 0.000052429471 -0.000045755719 8 0.000018761183 -0.000052429471 -0.000045755719 9 0.000014705615 -0.000013181145 -0.000022547743 10 -0.000307579722 0.000861288569 0.000377569950 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:56 2024 Module time: user time = 2.45 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2769.09 seconds = 46.15 minutes system time = 123.86 seconds = 2.06 minutes total time = 3363 seconds = 56.05 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.16 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.343829343757328, 2.2330215868642167, -2.0955898854562443, 2.610733146288424, -0.4523972103896018, 2.8625375367641017, -2.610733146288424, 0.4523972103896018, 2.8625375367641017, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.343829343757328, -2.2330215868642167, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:56 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.233021586864 -2.095589885456 1.007825032230 H 2.610733146288 -0.452397210390 2.862537536764 1.007825032230 H -2.610733146288 0.452397210390 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.233021586864 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47698 B = 0.31059 C = 0.20451 [cm^-1] Rotational constants: A = 14299.40085 B = 9311.31051 C = 6130.92530 [MHz] Nuclear repulsion = 109.653580999304666 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9193135535E-04. Reciprocal condition number of the overlap matrix is 2.3251955200E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23580668826290 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43842043511265 -2.02614e-01 1.39653e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06865640032626 3.69764e-01 1.87977e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228205890464 -7.93626e-01 9.10878e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86226871428431 1.33446e-05 8.88945e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377208824695 -1.50337e-03 2.23399e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387749867396 -1.05410e-04 2.22761e-05 DIIS @DF-RKS iter 7: -155.86387867584099 -1.17717e-06 2.23900e-06 DIIS @DF-RKS iter 8: -155.86387869128697 -1.54460e-08 3.67935e-07 DIIS @DF-RKS iter 9: -155.86387869187365 -5.86681e-10 5.11240e-08 DIIS @DF-RKS iter 10: -155.86387869189460 -2.09468e-11 1.27453e-08 DIIS @DF-RKS iter 11: -155.86387869189525 -6.53699e-13 1.51521e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999732124 ; deviation = -2.679e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.195007 1B -10.194997 2A -10.179877 2B -10.179249 3A -0.839798 3B -0.691982 4A -0.633561 4B -0.535421 5A -0.496065 5B -0.441428 6A -0.422759 6B -0.377845 7A -0.371422 8A -0.248664 7B -0.248649 Virtual: 8B -0.031315 9A 0.004590 10A 0.031780 11A 0.038282 9B 0.047410 10B 0.057123 11B 0.074009 12A 0.083958 13A 0.099424 14A 0.101681 12B 0.102280 15A 0.124711 13B 0.139843 16A 0.152917 14B 0.154267 15B 0.172520 17A 0.179402 16B 0.180972 18A 0.221537 17B 0.242635 18B 0.266975 19A 0.272338 19B 0.284509 20A 0.306014 21A 0.317886 20B 0.360990 21B 0.437214 22A 0.598661 22B 0.668361 23A 0.688316 23B 0.692886 24A 0.705920 24B 0.735189 25A 0.740285 25B 0.742204 26A 0.760480 26B 0.841741 27A 0.870354 27B 0.891167 28A 0.944189 29A 0.978823 28B 0.987064 29B 1.039156 30A 1.062776 30B 1.099661 31A 1.111935 31B 1.142135 32A 1.162544 32B 1.265545 33A 1.475148 33B 1.490343 34A 1.738663 34B 1.787006 35A 1.854467 35B 1.861802 36A 1.931270 36B 2.040454 37B 2.057070 37A 2.064770 38A 2.146798 38B 2.165472 39A 2.205853 39B 2.403159 40A 2.467930 41A 2.522253 40B 2.571527 42A 2.657171 41B 2.831380 42B 2.918826 43B 4.215359 43A 4.222880 44A 4.298429 44B 4.469374 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387869189525 => Energetics <= Nuclear Repulsion Energy = 109.6535809993046655 One-Electron Energy = -425.1610498270254084 Two-Electron Energy = 178.8621807324075803 DFT Exchange-Correlation Energy = -19.2185905965820893 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638786918952519 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2409307 -1.3467628 -0.1058321 Magnitude : 0.1058321 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:59 2024 Module time: user time = 9.10 seconds = 0.15 minutes system time = 0.47 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2778.42 seconds = 46.31 minutes system time = 124.34 seconds = 2.07 minutes total time = 3366 seconds = 56.10 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:59 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.233021586864 -2.095589885456 1.007825032230 H 2.610733146288 -0.452397210390 2.862537536764 1.007825032230 H -2.610733146288 0.452397210390 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.233021586864 -2.095589885456 1.007825032230 Nuclear repulsion = 109.653580999304666 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000389563809 -0.000775594144 0.000349565354 2 -0.000047908387 0.000075636803 -0.000039285885 3 0.000047908387 -0.000075636803 -0.000039285885 4 -0.000389563809 0.000775594144 0.000349565354 5 0.000011612953 -0.000022386739 0.000025295584 6 -0.000309590786 0.000840634732 -0.000377098414 7 0.000020243452 -0.000053840010 0.000045695811 8 -0.000020243452 0.000053840010 0.000045695811 9 -0.000011612953 0.000022386739 0.000025295584 10 0.000309590786 -0.000840634732 -0.000377098414 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:03:59 2024 Module time: user time = 2.44 seconds = 0.04 minutes system time = 0.06 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2780.87 seconds = 46.35 minutes system time = 124.40 seconds = 2.07 minutes total time = 3366 seconds = 56.10 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:03AM Psi4 wall time for execution: 0:00:03.14 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.343829343757328, 2.2298806748404374, -2.098080161198361, 2.6110041883788364, -0.4508274478637227, 2.8650278125062183, -2.6110041883788364, 0.4508274478637227, 2.8650278125062183, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.343829343757328, -2.2298806748404374, -2.098080161198361], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:03:59 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.098080161198 1.007825032230 H 2.611004188379 -0.450827447864 2.865027812506 1.007825032230 H -2.611004188379 0.450827447864 2.865027812506 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.098080161198 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47690 B = 0.31064 C = 0.20447 [cm^-1] Rotational constants: A = 14297.18919 B = 9312.66832 C = 6129.84629 [MHz] Nuclear repulsion = 109.651449599049968 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216012 Total Blocks = 1648 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9196871564E-04. Reciprocal condition number of the overlap matrix is 2.3257147261E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23574964167824 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43839538513612 -2.02646e-01 1.39657e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06850356753904 3.69892e-01 1.88000e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228423796456 -7.93781e-01 9.10574e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227117739998 1.30606e-05 8.88448e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377260573011 -1.50143e-03 2.23524e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387814508967 -1.05539e-04 2.22710e-05 DIIS @DF-RKS iter 7: -155.86387932147466 -1.17638e-06 2.23883e-06 DIIS @DF-RKS iter 8: -155.86387933688854 -1.54139e-08 3.67615e-07 DIIS @DF-RKS iter 9: -155.86387933747244 -5.83896e-10 5.10347e-08 DIIS @DF-RKS iter 10: -155.86387933749324 -2.08047e-11 1.27381e-08 DIIS @DF-RKS iter 11: -155.86387933749398 -7.38964e-13 1.51358e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999729016 ; deviation = -2.710e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194935 1B -10.194925 2A -10.179997 2B -10.179369 3A -0.839810 3B -0.691977 4A -0.633667 4B -0.535386 5A -0.495963 5B -0.441380 6A -0.422970 6B -0.377909 7A -0.371344 7B -0.248738 8A -0.248595 Virtual: 8B -0.031368 9A 0.004676 10A 0.031760 11A 0.038237 9B 0.047401 10B 0.057126 11B 0.074010 12A 0.083966 13A 0.099428 14A 0.101717 12B 0.102277 15A 0.124683 13B 0.139803 16A 0.152938 14B 0.154287 15B 0.172589 17A 0.179414 16B 0.181007 18A 0.221339 17B 0.242558 18B 0.266858 19A 0.272338 19B 0.284514 20A 0.306197 21A 0.317783 20B 0.361023 21B 0.437083 22A 0.598658 22B 0.668382 23A 0.688282 23B 0.692803 24A 0.705747 24B 0.735124 25A 0.740307 25B 0.742185 26A 0.760515 26B 0.841687 27A 0.870210 27B 0.891264 28A 0.943839 29A 0.978811 28B 0.987422 29B 1.039550 30A 1.063169 30B 1.099760 31A 1.111858 31B 1.141866 32A 1.162125 32B 1.265533 33A 1.475314 33B 1.490025 34A 1.738214 34B 1.786163 35A 1.853881 35B 1.861799 36A 1.931261 36B 2.040614 37B 2.057005 37A 2.064436 38A 2.146987 38B 2.165361 39A 2.206018 39B 2.403898 40A 2.468422 41A 2.522139 40B 2.571447 42A 2.657109 41B 2.831531 42B 2.918268 43B 4.215252 43A 4.222976 44A 4.298328 44B 4.469144 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387933749398 => Energetics <= Nuclear Repulsion Energy = 109.6514495990499682 One-Electron Energy = -425.1563379721390561 Two-Electron Energy = 178.8595593647864916 DFT Exchange-Correlation Energy = -19.2185503291913591 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638793374939837 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2403843 -1.3467628 -0.1063785 Magnitude : 0.1063785 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:02 2024 Module time: user time = 9.16 seconds = 0.15 minutes system time = 0.44 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2790.28 seconds = 46.50 minutes system time = 124.85 seconds = 2.08 minutes total time = 3369 seconds = 56.15 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:02 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.098080161198 1.007825032230 H 2.611004188379 -0.450827447864 2.865027812506 1.007825032230 H -2.611004188379 0.450827447864 2.865027812506 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.098080161198 1.007825032230 Nuclear repulsion = 109.651449599049968 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216012 Total Blocks = 1648 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000057760473 -0.000249663330 0.000146297705 2 -0.000362522623 0.000062190608 -0.000413114242 3 0.000362522623 -0.000062190608 -0.000413114242 4 -0.000057760473 0.000249663330 0.000146297705 5 -0.000009883849 0.000025882867 -0.000014206880 6 -0.000077593672 0.000286968410 -0.000259019122 7 0.000356377435 -0.000143205272 0.000544205314 8 -0.000356377435 0.000143205272 0.000544205314 9 0.000009883849 -0.000025882867 -0.000014206880 10 0.000077593672 -0.000286968410 -0.000259019122 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:02 2024 Module time: user time = 2.36 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2792.65 seconds = 46.54 minutes system time = 124.92 seconds = 2.08 minutes total time = 3369 seconds = 56.15 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.15 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.343829343757328, 2.2298806748404374, -2.0930996097141277, 2.6110041883788364, -0.4508274478637227, 2.860047261021985, -2.6110041883788364, 0.4508274478637227, 2.860047261021985, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.343829343757328, -2.2298806748404374, -2.0930996097141277], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:02 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.093099609714 1.007825032230 H 2.611004188379 -0.450827447864 2.860047261022 1.007825032230 H -2.611004188379 0.450827447864 2.860047261022 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.093099609714 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47728 B = 0.31064 C = 0.20454 [cm^-1] Rotational constants: A = 14308.47335 B = 9312.66832 C = 6131.91963 [MHz] Nuclear repulsion = 109.680115312022906 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9196350075E-04. Reciprocal condition number of the overlap matrix is 2.3250291650E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23747774746775 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43885991292595 -2.01382e-01 1.39599e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07153980138511 3.67320e-01 1.87678e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86227851791085 -7.90739e-01 9.12161e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227047339611 8.04451e-06 8.88714e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377289174877 -1.50242e-03 2.23442e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387834130608 -1.05450e-04 2.22035e-05 DIIS @DF-RKS iter 7: -155.86387951025992 -1.16895e-06 2.23866e-06 DIIS @DF-RKS iter 8: -155.86387952566713 -1.54072e-08 3.67024e-07 DIIS @DF-RKS iter 9: -155.86387952625012 -5.82986e-10 5.08992e-08 DIIS @DF-RKS iter 10: -155.86387952627075 -2.06342e-11 1.28288e-08 DIIS @DF-RKS iter 11: -155.86387952627146 -7.10543e-13 1.51289e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999741996 ; deviation = -2.580e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194759 1B -10.194749 2A -10.179757 2B -10.179129 3A -0.839848 3B -0.692116 4A -0.633719 4B -0.535725 5A -0.496203 5B -0.441594 6A -0.422903 6B -0.377855 7A -0.371577 7B -0.248692 8A -0.248643 Virtual: 8B -0.031302 9A 0.004722 10A 0.031783 11A 0.038319 9B 0.047423 10B 0.057181 11B 0.074035 12A 0.083991 13A 0.099455 14A 0.101727 12B 0.102320 15A 0.124734 13B 0.139868 16A 0.152988 14B 0.154398 15B 0.172581 17A 0.179468 16B 0.180974 18A 0.221736 17B 0.242776 18B 0.267430 19A 0.272504 19B 0.284819 20A 0.306534 21A 0.317951 20B 0.361025 21B 0.437282 22A 0.598585 22B 0.668356 23A 0.688358 23B 0.692970 24A 0.705701 24B 0.735008 25A 0.740335 25B 0.742274 26A 0.760408 26B 0.841800 27A 0.870622 27B 0.891572 28A 0.944317 29A 0.979032 28B 0.987503 29B 1.039876 30A 1.063342 30B 1.099717 31A 1.112300 31B 1.142311 32A 1.162654 32B 1.265337 33A 1.475484 33B 1.490180 34A 1.738921 34B 1.787466 35A 1.855113 35B 1.862833 36A 1.931307 36B 2.040784 37B 2.057115 37A 2.065562 38A 2.147595 38B 2.165699 39A 2.205875 39B 2.404059 40A 2.468755 41A 2.522503 40B 2.571760 42A 2.657168 41B 2.831293 42B 2.919865 43B 4.215638 43A 4.223377 44A 4.298633 44B 4.469596 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387952627146 => Energetics <= Nuclear Repulsion Energy = 109.6801153120229060 One-Electron Energy = -425.2117694559780716 Two-Electron Energy = 178.8881753096480907 DFT Exchange-Correlation Energy = -19.2204006919643966 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638795262714609 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2412964 -1.3467628 -0.1054663 Magnitude : 0.1054663 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:05 2024 Module time: user time = 9.29 seconds = 0.15 minutes system time = 0.44 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2802.17 seconds = 46.70 minutes system time = 125.37 seconds = 2.09 minutes total time = 3372 seconds = 56.20 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:05 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.093099609714 1.007825032230 H 2.611004188379 -0.450827447864 2.860047261022 1.007825032230 H -2.611004188379 0.450827447864 2.860047261022 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.093099609714 1.007825032230 Nuclear repulsion = 109.680115312022920 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000035537910 0.000292751884 -0.000200182080 2 0.000305134895 -0.000060232995 0.000479041890 3 -0.000305134895 0.000060232995 0.000479041890 4 -0.000035537910 -0.000292751884 -0.000200182080 5 0.000006608382 -0.000034930891 0.000017105883 6 0.000072755867 -0.000302795028 0.000255163767 7 -0.000357995211 0.000142994717 -0.000546915199 8 0.000357995211 -0.000142994717 -0.000546915199 9 -0.000006608382 0.000034930891 0.000017105883 10 -0.000072755867 0.000302795028 0.000255163767 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:06 2024 Module time: user time = 2.80 seconds = 0.05 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2804.98 seconds = 46.75 minutes system time = 125.45 seconds = 2.09 minutes total time = 3373 seconds = 56.22 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.29 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.343829343757328, 2.2298806748404374, -2.0955898854562443, 2.6075337586682745, -0.45022822823153424, 2.8625375367641017, -2.6075337586682745, 0.45022822823153424, 2.8625375367641017, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.343829343757328, -2.2298806748404374, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:06 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.095589885456 1.007825032230 H 2.607533758668 -0.450228228232 2.862537536764 1.007825032230 H -2.607533758668 0.450228228232 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47710 B = 0.31070 C = 0.20453 [cm^-1] Rotational constants: A = 14303.24014 B = 9314.47517 C = 6131.59133 [MHz] Nuclear repulsion = 109.676301662414048 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216002 Total Blocks = 1648 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9199111316E-04. Reciprocal condition number of the overlap matrix is 2.3255099048E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23723649316372 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43880942202114 -2.01573e-01 1.39604e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07126075531067 3.67549e-01 1.87704e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228094544890 -7.91020e-01 9.11290e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86227244788523 8.49756e-06 8.88025e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377255316197 -1.50011e-03 2.23386e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387793937601 -1.05386e-04 2.22125e-05 DIIS @DF-RKS iter 7: -155.86387910935903 -1.16998e-06 2.23914e-06 DIIS @DF-RKS iter 8: -155.86387912477991 -1.54209e-08 3.67202e-07 DIIS @DF-RKS iter 9: -155.86387912536370 -5.83782e-10 5.08255e-08 DIIS @DF-RKS iter 10: -155.86387912538433 -2.06342e-11 1.27950e-08 DIIS @DF-RKS iter 11: -155.86387912538521 -8.81073e-13 1.51265e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999734234 ; deviation = -2.658e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194838 1B -10.194828 2A -10.179709 2B -10.179081 3A -0.839821 3B -0.692042 4A -0.633783 4B -0.535698 5A -0.496220 5B -0.441472 6A -0.422942 6B -0.378030 7A -0.371398 7B -0.248700 8A -0.248602 Virtual: 8B -0.031334 9A 0.004712 10A 0.031782 11A 0.038292 9B 0.047453 10B 0.057167 11B 0.074047 12A 0.084015 13A 0.099451 14A 0.101743 12B 0.102304 15A 0.124743 13B 0.139849 16A 0.152981 14B 0.154350 15B 0.172597 17A 0.179432 16B 0.180983 18A 0.221844 17B 0.242820 18B 0.267329 19A 0.272394 19B 0.284845 20A 0.306385 21A 0.317995 20B 0.360978 21B 0.437171 22A 0.598632 22B 0.668380 23A 0.688233 23B 0.692910 24A 0.705723 24B 0.735135 25A 0.740361 25B 0.742228 26A 0.760308 26B 0.841748 27A 0.870539 27B 0.891826 28A 0.944497 29A 0.978934 28B 0.987598 29B 1.039761 30A 1.063191 30B 1.100182 31A 1.112159 31B 1.142365 32A 1.162243 32B 1.265426 33A 1.475469 33B 1.490461 34A 1.738988 34B 1.786851 35A 1.854976 35B 1.862303 36A 1.931432 36B 2.040720 37B 2.057026 37A 2.064887 38A 2.147376 38B 2.165604 39A 2.206026 39B 2.404027 40A 2.468640 41A 2.522601 40B 2.571779 42A 2.657315 41B 2.831692 42B 2.919600 43B 4.215483 43A 4.223277 44A 4.298678 44B 4.469614 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387912538521 => Energetics <= Nuclear Repulsion Energy = 109.6763016624140477 One-Electron Energy = -425.2044882967816193 Two-Electron Energy = 178.8845199907990491 DFT Exchange-Correlation Energy = -19.2202124818166880 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638791253852105 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2416474 -1.3467628 -0.1051154 Magnitude : 0.1051154 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:09 2024 Module time: user time = 10.29 seconds = 0.17 minutes system time = 0.63 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2815.53 seconds = 46.93 minutes system time = 126.09 seconds = 2.10 minutes total time = 3376 seconds = 56.27 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:09 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.095589885456 1.007825032230 H 2.607533758668 -0.450228228232 2.862537536764 1.007825032230 H -2.607533758668 0.450228228232 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.095589885456 1.007825032230 Nuclear repulsion = 109.676301662414048 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216002 Total Blocks = 1648 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000013252436 0.000041570996 -0.000027526468 2 0.000593646731 -0.000162810083 0.000570210246 3 -0.000593646731 0.000162810083 0.000570210246 4 -0.000013252436 -0.000041570996 -0.000027526468 5 -0.000003876030 -0.000009549377 0.000008476926 6 -0.000003879080 -0.000006432285 -0.000007045561 7 -0.000631670232 0.000174687360 -0.000539945212 8 0.000631670232 -0.000174687360 -0.000539945212 9 0.000003876030 0.000009549377 0.000008476926 10 0.000003879080 0.000006432285 -0.000007045561 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:10 2024 Module time: user time = 3.52 seconds = 0.06 minutes system time = 0.15 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2819.06 seconds = 46.98 minutes system time = 126.24 seconds = 2.10 minutes total time = 3377 seconds = 56.28 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:04.30 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495834, -1.2239281450045216, 1.3031382796226187, 3.191768245972457e-16, 1.3379286405126702, -1.3031382796226187, -3.191768245972457e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495834, -1.2239281450045216, 3.6352565753150596, -0.350446501116706, -2.1243320209645793, 1.343829343757328, 2.2298806748404374, -2.0955898854562443, 2.6144746180893983, -0.4514266674959112, 2.8625375367641017, -2.6144746180893983, 0.4514266674959112, 2.8625375367641017, -3.6352565753150596, 0.350446501116706, -2.1243320209645793, -1.343829343757328, -2.2298806748404374, -2.0955898854562443], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:10 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.095589885456 1.007825032230 H 2.614474618089 -0.451426667496 2.862537536764 1.007825032230 H -2.614474618089 0.451426667496 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.095589885456 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.47708 B = 0.31058 C = 0.20448 [cm^-1] Rotational constants: A = 14302.42327 B = 9310.85976 C = 6130.17447 [MHz] Nuclear repulsion = 109.655267195254623 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1654 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9194086572E-04. Reciprocal condition number of the overlap matrix is 2.3252311259E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23599051694669 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43844482420289 -2.02454e-01 1.39652e-02 DIIS/ADIIS @DF-RKS iter 2: -155.06878022766233 3.69665e-01 1.87974e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86228117198496 -7.93501e-01 9.11458e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86226851794976 1.26540e-05 8.89162e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86377235094770 -1.50383e-03 2.23579e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387795257392 -1.05602e-04 2.22620e-05 DIIS @DF-RKS iter 7: -155.86387912791992 -1.17535e-06 2.23837e-06 DIIS @DF-RKS iter 8: -155.86387914332042 -1.54005e-08 3.67440e-07 DIIS @DF-RKS iter 9: -155.86387914390340 -5.82986e-10 5.11093e-08 DIIS @DF-RKS iter 10: -155.86387914392424 -2.08331e-11 1.27724e-08 DIIS @DF-RKS iter 11: -155.86387914392495 -7.10543e-13 1.51391e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999736631 ; deviation = -2.634e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194856 1B -10.194846 2A -10.180045 2B -10.179417 3A -0.839838 3B -0.692050 4A -0.633604 4B -0.535413 5A -0.495945 5B -0.441502 6A -0.422932 6B -0.377735 7A -0.371523 7B -0.248729 8A -0.248636 Virtual: 8B -0.031336 9A 0.004686 10A 0.031760 11A 0.038264 9B 0.047370 10B 0.057140 11B 0.073998 12A 0.083942 13A 0.099431 14A 0.101701 12B 0.102293 15A 0.124675 13B 0.139822 16A 0.152945 14B 0.154335 15B 0.172573 17A 0.179449 16B 0.180997 18A 0.221231 17B 0.242513 18B 0.266956 19A 0.272448 19B 0.284492 20A 0.306346 21A 0.317739 20B 0.361069 21B 0.437193 22A 0.598611 22B 0.668357 23A 0.688407 23B 0.692863 24A 0.705724 24B 0.734998 25A 0.740281 25B 0.742231 26A 0.760615 26B 0.841740 27A 0.870292 27B 0.891014 28A 0.943660 29A 0.978910 28B 0.987330 29B 1.039661 30A 1.063322 30B 1.099286 31A 1.111997 31B 1.141819 32A 1.162538 32B 1.265445 33A 1.475328 33B 1.489746 34A 1.738143 34B 1.786777 35A 1.854018 35B 1.862328 36A 1.931141 36B 2.040678 37B 2.057093 37A 2.065112 38A 2.147203 38B 2.165455 39A 2.205869 39B 2.403933 40A 2.468539 41A 2.522039 40B 2.571426 42A 2.656965 41B 2.831130 42B 2.918534 43B 4.215406 43A 4.223076 44A 4.298284 44B 4.469126 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86387914392495 => Energetics <= Nuclear Repulsion Energy = 109.6552671952546234 One-Electron Energy = -425.1636243881569044 Two-Electron Energy = 178.8632169281334825 DFT Exchange-Correlation Energy = -19.2187388791561524 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638791439249474 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2400317 -1.3467628 -0.1067311 Magnitude : 0.1067311 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:13 2024 Module time: user time = 10.58 seconds = 0.18 minutes system time = 0.61 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2829.92 seconds = 47.17 minutes system time = 126.86 seconds = 2.11 minutes total time = 3380 seconds = 56.33 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:13 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.229880674840 -2.095589885456 1.007825032230 H 2.614474618089 -0.451426667496 2.862537536764 1.007825032230 H -2.614474618089 0.451426667496 2.862537536764 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.229880674840 -2.095589885456 1.007825032230 Nuclear repulsion = 109.655267195254623 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1654 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000080019571 0.000000957204 -0.000026893591 2 -0.000651621582 0.000164541722 -0.000501152189 3 0.000651621582 -0.000164541722 -0.000501152189 4 -0.000080019571 -0.000000957204 -0.000026893591 5 0.000000521799 0.000000590872 -0.000005504407 6 -0.000001092144 -0.000008702320 0.000003457892 7 0.000630475237 -0.000174857289 0.000534302113 8 -0.000630475237 0.000174857289 0.000534302113 9 -0.000000521799 -0.000000590872 -0.000005504407 10 0.000001092144 0.000008702320 0.000003457892 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:14 2024 Module time: user time = 2.68 seconds = 0.04 minutes system time = 0.09 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2832.60 seconds = 47.21 minutes system time = 126.95 seconds = 2.12 minutes total time = 3381 seconds = 56.35 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.86 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9653808476545858, 0.4817780906973064, -1.2236287478285446, 1.3036156893868611, 3.922881005570612e-05, 1.338136450753877, -1.3026608698583764, 3.922881005522735e-05, 1.3377208302714634, -1.9667201129243714, -0.4818498632018602, -1.2242275421804987, 3.6362861085449643, -0.35050878771019245, -2.1237420347166798, 1.3448542935057972, 2.229819230982311, -2.0954409675877215, 2.611238470190021, -0.4507435166749389, 2.8629671296680077, -2.610769906567652, 0.4509113790525069, 2.8621079438601957, -3.634227042085155, 0.35038421452322, -2.124922007212479, -1.3428043940088592, -2.2299421186985637, -2.095738803324767], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:14 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.965380847655 0.481778090697 -1.223628747829 12.000000000000 C 1.303615689387 0.000039228810 1.338136450754 12.000000000000 C -1.302660869858 0.000039228810 1.337720830271 12.000000000000 C -1.966720112924 -0.481849863202 -1.224227542180 12.000000000000 H 3.636286108545 -0.350508787710 -2.123742034717 1.007825032230 H 1.344854293506 2.229819230982 -2.095440967588 1.007825032230 H 2.611238470190 -0.450743516675 2.862967129668 1.007825032230 H -2.610769906568 0.450911379053 2.862107943860 1.007825032230 H -3.634227042085 0.350384214523 -2.124922007212 1.007825032230 H -1.342804394009 -2.229942118699 -2.095738803325 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.83654 B = 9312.66512 C = 6130.88279 [MHz] Nuclear repulsion = 109.665779645899036 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216004 Total Blocks = 1649 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777486956E-05. Reciprocal condition number of the overlap matrix is 5.4022995522E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661428297393 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862914964814 -2.02015e-01 9.87318e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002530717128 3.68604e-01 1.32822e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207282855477 -7.92048e-01 6.76314e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221551488688 -1.42686e-04 6.39245e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376831077831 -1.55280e-03 1.62020e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387924214404 -1.10931e-04 1.57617e-05 DIIS @DF-RKS iter 7: -155.86388035691462 -1.11477e-06 4.01948e-06 DIIS @DF-RKS iter 8: -155.86388037835997 -2.14453e-08 3.51062e-06 DIIS @DF-RKS iter 9: -155.86388043611277 -5.77528e-08 2.31206e-07 DIIS @DF-RKS iter 10: -155.86388043649734 -3.84574e-10 3.13399e-08 DIIS @DF-RKS iter 11: -155.86388043650692 -9.57812e-12 2.76798e-08 DIIS @DF-RKS iter 12: -155.86388043650985 -2.92744e-12 5.06333e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735454 ; deviation = -2.645e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194852 2A -10.194832 3A -10.179878 4A -10.179248 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535556 9A -0.496083 10A -0.441487 11A -0.422937 12A -0.377884 13A -0.371459 14A -0.248717 15A -0.248617 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154343 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221537 35A 0.242668 36A 0.267143 37A 0.272421 38A 0.284667 39A 0.306366 40A 0.317867 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688307 46A 0.692900 47A 0.705724 48A 0.735066 49A 0.740321 50A 0.742230 51A 0.760461 52A 0.841744 53A 0.870416 54A 0.891420 55A 0.944078 56A 0.978918 57A 0.987465 58A 1.039714 59A 1.063257 60A 1.099735 61A 1.112079 62A 1.142088 63A 1.162389 64A 1.265435 65A 1.475399 66A 1.490103 67A 1.738567 68A 1.786811 69A 1.854496 70A 1.862320 71A 1.931284 72A 2.040696 73A 2.057047 74A 2.065014 75A 2.147288 76A 2.165527 77A 2.205950 78A 2.403980 79A 2.468590 80A 2.522321 81A 2.571604 82A 2.657138 83A 2.831413 84A 2.919064 85A 4.215445 86A 4.223177 87A 4.298481 88A 4.469369 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86388043650985 => Energetics <= Nuclear Repulsion Energy = 109.6657796458990362 One-Electron Energy = -425.1840499013606518 Two-Electron Energy = 178.8738652916412093 DFT Exchange-Correlation Energy = -19.2194754726894246 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638804365098451 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0027865 0.0022709 -0.0005156 Dipole Y : 0.0004920 -0.0000395 0.0004525 Dipole Z : 1.2408427 -1.3467628 -0.1059201 Magnitude : 0.1059223 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:17 2024 Module time: user time = 10.89 seconds = 0.18 minutes system time = 0.58 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2843.71 seconds = 47.40 minutes system time = 127.54 seconds = 2.13 minutes total time = 3384 seconds = 56.40 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:17 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.965380847655 0.481778090697 -1.223628747829 12.000000000000 C 1.303615689387 0.000039228810 1.338136450754 12.000000000000 C -1.302660869858 0.000039228810 1.337720830271 12.000000000000 C -1.966720112924 -0.481849863202 -1.224227542180 12.000000000000 H 3.636286108545 -0.350508787710 -2.123742034717 1.007825032230 H 1.344854293506 2.229819230982 -2.095440967588 1.007825032230 H 2.611238470190 -0.450743516675 2.862967129668 1.007825032230 H -2.610769906568 0.450911379053 2.862107943860 1.007825032230 H -3.634227042085 0.350384214523 -2.124922007212 1.007825032230 H -1.342804394009 -2.229942118699 -2.095738803325 1.007825032230 Nuclear repulsion = 109.665779645899036 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216004 Total Blocks = 1649 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000590817966 0.000305504054 0.000232798151 2 0.000166325812 0.000007090231 -0.000006397356 3 0.000225900794 0.000003698822 0.000070021658 4 -0.000685380073 0.000264547348 -0.000287883971 5 0.000338297087 -0.000151251550 -0.000139118863 6 0.000103361071 -0.000149556072 0.000044641216 7 -0.000003599232 -0.000001710079 0.000028298544 8 -0.000005144175 -0.000000355991 -0.000028269273 9 0.000342107125 -0.000142830820 0.000142759200 10 0.000108956058 -0.000135181735 -0.000048467752 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:18 2024 Module time: user time = 2.49 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2846.20 seconds = 47.44 minutes system time = 127.61 seconds = 2.13 minutes total time = 3385 seconds = 56.42 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.79 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4812805933147789, -1.2238041756323597, 1.303155408839951, 0.00026343576608599717, 1.337866690077622, -1.3031211504052864, 0.0002634357660855184, 1.3379905909477185, -1.9660504802894785, -0.4823473605843876, -1.2240521143766836, 3.6351091106764803, -0.3486206073358109, -2.1246629893558793, 1.3436832455031358, 2.2316935977955112, -2.0946474639582324, 2.611093796615378, -0.4512520415738412, 2.8622099605596305, -2.610914580142295, 0.45040285415360465, 2.862865112968573, -3.635404039953639, 0.35227239489760154, -2.1240010525732793, -1.3439754420115209, -2.2280677518853635, -2.096532306954256], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:18 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481280593315 -1.223804175632 12.000000000000 C 1.303155408840 0.000263435766 1.337866690078 12.000000000000 C -1.303121150405 0.000263435766 1.337990590948 12.000000000000 C -1.966050480289 -0.482347360584 -1.224052114377 12.000000000000 H 3.635109110676 -0.348620607336 -2.124662989356 1.007825032230 H 1.343683245503 2.231693597796 -2.094647463958 1.007825032230 H 2.611093796615 -0.451252041574 2.862209960560 1.007825032230 H -2.610914580142 0.450402854154 2.862865112969 1.007825032230 H -3.635404039954 0.352272394898 -2.124001052573 1.007825032230 H -1.343975442012 -2.228067751885 -2.096532306954 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.82914 B = 9312.66728 C = 6130.88322 [MHz] Nuclear repulsion = 109.665777230637687 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1651 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777382953E-05. Reciprocal condition number of the overlap matrix is 5.4022894571E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661342420831 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862807541834 -2.02015e-01 9.87318e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002387152156 3.68604e-01 1.32822e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207221699468 -7.92048e-01 6.76300e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221502773481 -1.42811e-04 6.39209e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376764081672 -1.55261e-03 1.62004e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387856368688 -1.10923e-04 1.56381e-05 DIIS @DF-RKS iter 7: -155.86387970658521 -1.14290e-06 2.49742e-06 DIIS @DF-RKS iter 8: -155.86387970612685 4.58357e-10 2.68787e-06 DIIS @DF-RKS iter 9: -155.86387973956116 -3.34343e-08 3.15005e-07 DIIS @DF-RKS iter 10: -155.86387974015264 -5.91484e-10 2.84430e-08 DIIS @DF-RKS iter 11: -155.86387974016313 -1.04876e-11 1.80129e-08 DIIS @DF-RKS iter 12: -155.86387974016432 -1.19371e-12 6.32492e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735415 ; deviation = -2.646e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194850 2A -10.194834 3A -10.179877 4A -10.179249 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535556 9A -0.496083 10A -0.441487 11A -0.422936 12A -0.377884 13A -0.371459 14A -0.248732 15A -0.248602 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154343 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221538 35A 0.242668 36A 0.267141 37A 0.272422 38A 0.284667 39A 0.306367 40A 0.317866 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688320 46A 0.692887 47A 0.705724 48A 0.735067 49A 0.740321 50A 0.742230 51A 0.760461 52A 0.841744 53A 0.870416 54A 0.891420 55A 0.944077 56A 0.978920 57A 0.987464 58A 1.039712 59A 1.063257 60A 1.099737 61A 1.112078 62A 1.142085 63A 1.162394 64A 1.265436 65A 1.475399 66A 1.490102 67A 1.738566 68A 1.786814 69A 1.854493 70A 1.862321 71A 1.931284 72A 2.040695 73A 2.057058 74A 2.065002 75A 2.147289 76A 2.165530 77A 2.205948 78A 2.403977 79A 2.468592 80A 2.522321 81A 2.571604 82A 2.657139 83A 2.831413 84A 2.919065 85A 4.215445 86A 4.223177 87A 4.298480 88A 4.469370 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86387974016432 => Energetics <= Nuclear Repulsion Energy = 109.6657772306376870 One-Electron Energy = -425.1840437809212858 Two-Electron Energy = 178.8738621386569321 DFT Exchange-Correlation Energy = -19.2194753285376478 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638797401643217 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0007553 -0.0002024 0.0005530 Dipole Y : -0.0031244 0.0031891 0.0000647 Dipole Z : 1.2408432 -1.3467628 -0.1059196 Magnitude : 0.1059210 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:21 2024 Module time: user time = 10.54 seconds = 0.18 minutes system time = 0.49 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2856.99 seconds = 47.62 minutes system time = 128.11 seconds = 2.14 minutes total time = 3388 seconds = 56.47 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:21 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481280593315 -1.223804175632 12.000000000000 C 1.303155408840 0.000263435766 1.337866690078 12.000000000000 C -1.303121150405 0.000263435766 1.337990590948 12.000000000000 C -1.966050480289 -0.482347360584 -1.224052114377 12.000000000000 H 3.635109110676 -0.348620607336 -2.124662989356 1.007825032230 H 1.343683245503 2.231693597796 -2.094647463958 1.007825032230 H 2.611093796615 -0.451252041574 2.862209960560 1.007825032230 H -2.610914580142 0.450402854154 2.862865112969 1.007825032230 H -3.635404039954 0.352272394898 -2.124001052573 1.007825032230 H -1.343975442012 -2.228067751885 -2.096532306954 1.007825032230 Nuclear repulsion = 109.665777230637687 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216006 Total Blocks = 1651 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000446837577 -0.000820805509 0.000225841986 2 -0.000044789958 0.000137715720 -0.000074898214 3 0.000014517179 0.000133986881 0.000138420172 4 0.000354692685 -0.000864949712 -0.000282314554 5 -0.000226025248 0.000177399789 0.000084219763 6 -0.000167510834 0.000534018928 -0.000208623850 7 0.000005371662 -0.000018171285 -0.000021935178 8 0.000003233659 -0.000016619811 0.000022499723 9 -0.000223311017 0.000187275706 -0.000081539178 10 -0.000163133537 0.000550153823 0.000206708927 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:21 2024 Module time: user time = 2.81 seconds = 0.05 minutes system time = 0.09 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2859.81 seconds = 47.66 minutes system time = 128.20 seconds = 2.14 minutes total time = 3388 seconds = 56.47 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.75 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2246925728786142, 1.3030413425627787, -5.1835096551737235e-05, 1.3382792282197944, -1.3032352166824588, -5.1835096552216005e-05, 1.337578052805546, -1.9660504802894785, -0.4818139769495833, -1.223163717130429, 3.636091101973042, -0.3500002551715216, -2.123404430826071, 1.3446561378212003, 2.2303227859401566, -2.0949075597167606, 2.610497080621415, -0.4510986132942774, 2.863175128002752, -2.611511296136258, 0.45055628243316836, 2.8618999455254515, -3.6344220486570773, 0.35089274706189083, -2.1252596111030875, -1.3430025496934563, -2.229438563740718, -2.096272211195728], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:22 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.224692572879 12.000000000000 C 1.303041342563 -0.000051835097 1.338279228220 12.000000000000 C -1.303235216682 -0.000051835097 1.337578052806 12.000000000000 C -1.966050480289 -0.481813976950 -1.223163717130 12.000000000000 H 3.636091101973 -0.350000255172 -2.123404430826 1.007825032230 H 1.344656137821 2.230322785940 -2.094907559717 1.007825032230 H 2.610497080621 -0.451098613294 2.863175128003 1.007825032230 H -2.611511296136 0.450556282433 2.861899945525 1.007825032230 H -3.634422048657 0.350892747062 -2.125259611103 1.007825032230 H -1.343002549693 -2.229438563741 -2.096272211196 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.83081 B = 9312.66759 C = 6130.88278 [MHz] Nuclear repulsion = 109.665779463306436 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216009 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777311243E-05. Reciprocal condition number of the overlap matrix is 5.4022822534E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661466173581 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862892920782 -2.02014e-01 9.87318e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002423067601 3.68605e-01 1.32822e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207298419757 -7.92049e-01 6.76317e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221556466003 -1.42580e-04 6.39267e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376846626277 -1.55290e-03 1.62039e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387941031160 -1.10944e-04 1.58739e-05 DIIS @DF-RKS iter 7: -155.86388050055427 -1.09024e-06 4.99581e-06 DIIS @DF-RKS iter 8: -155.86388056293438 -6.23801e-08 3.49883e-06 DIIS @DF-RKS iter 9: -155.86388062055804 -5.76237e-08 2.31116e-07 DIIS @DF-RKS iter 10: -155.86388062089750 -3.39469e-10 1.06450e-07 DIIS @DF-RKS iter 11: -155.86388062094147 -4.39684e-11 4.29399e-08 DIIS @DF-RKS iter 12: -155.86388062095119 -9.72022e-12 3.28046e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735441 ; deviation = -2.646e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194855 2A -10.194829 3A -10.179879 4A -10.179247 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535555 9A -0.496082 10A -0.441487 11A -0.422937 12A -0.377884 13A -0.371459 14A -0.248739 15A -0.248595 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154343 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221538 35A 0.242668 36A 0.267143 37A 0.272422 38A 0.284666 39A 0.306366 40A 0.317866 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688320 46A 0.692887 47A 0.705724 48A 0.735067 49A 0.740320 50A 0.742231 51A 0.760461 52A 0.841744 53A 0.870416 54A 0.891420 55A 0.944078 56A 0.978916 57A 0.987469 58A 1.039711 59A 1.063256 60A 1.099735 61A 1.112078 62A 1.142088 63A 1.162390 64A 1.265435 65A 1.475400 66A 1.490103 67A 1.738567 68A 1.786811 69A 1.854498 70A 1.862319 71A 1.931281 72A 2.040697 73A 2.057058 74A 2.065006 75A 2.147289 76A 2.165530 77A 2.205947 78A 2.403977 79A 2.468592 80A 2.522319 81A 2.571604 82A 2.657139 83A 2.831414 84A 2.919065 85A 4.215440 86A 4.223182 87A 4.298480 88A 4.469369 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86388062095119 => Energetics <= Nuclear Repulsion Energy = 109.6657794633064356 One-Electron Energy = -425.1840515235706448 Two-Electron Energy = 178.8738668281631021 DFT Exchange-Correlation Energy = -19.2194753888500642 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638806209511927 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0012420 0.0011452 -0.0000968 Dipole Y : -0.0005314 0.0006124 0.0000810 Dipole Z : 1.2408426 -1.3467628 -0.1059202 Magnitude : 0.1059203 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:26 2024 Module time: user time = 12.54 seconds = 0.21 minutes system time = 0.81 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2872.60 seconds = 47.88 minutes system time = 129.03 seconds = 2.15 minutes total time = 3393 seconds = 56.55 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:26 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.224692572879 12.000000000000 C 1.303041342563 -0.000051835097 1.338279228220 12.000000000000 C -1.303235216682 -0.000051835097 1.337578052806 12.000000000000 C -1.966050480289 -0.481813976950 -1.223163717130 12.000000000000 H 3.636091101973 -0.350000255172 -2.123404430826 1.007825032230 H 1.344656137821 2.230322785940 -2.094907559717 1.007825032230 H 2.610497080621 -0.451098613294 2.863175128003 1.007825032230 H -2.611511296136 0.450556282433 2.861899945525 1.007825032230 H -3.634422048657 0.350892747062 -2.125259611103 1.007825032230 H -1.343002549693 -2.229438563741 -2.096272211196 1.007825032230 Nuclear repulsion = 109.665779463306436 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216009 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000089395506 0.000185224754 -0.000675780037 2 -0.000092337940 -0.000053988009 0.000409566210 3 -0.000033505965 -0.000058051084 -0.000347328820 4 -0.000003065963 0.000143634308 0.000623453085 5 -0.000030201494 0.000024146544 0.000101959404 6 0.000056501674 -0.000131000089 0.000105130185 7 -0.000009377004 -0.000014232077 0.000016956393 8 -0.000011485004 -0.000012756212 -0.000016428318 9 -0.000027911487 0.000033770586 -0.000099816963 10 0.000062091280 -0.000116826658 -0.000109331056 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:27 2024 Module time: user time = 3.29 seconds = 0.05 minutes system time = 0.12 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2875.90 seconds = 47.93 minutes system time = 129.15 seconds = 2.15 minutes total time = 3394 seconds = 56.57 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:05.07 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2239281450045216, 1.3027077956543849, -1.0459177985660583e-06, 1.337724327541524, -1.3035687635908526, -1.0459177990448234e-06, 1.3381329534838164, -1.9660504802894785, -0.4818139769495833, -1.2239281450045216, 3.636703016815956, -0.3504374968588238, -2.1249029931515007, 1.345280291603556, 2.229889595666268, -2.0957941053398965, 2.6132324978917385, -0.45083291938339015, 2.862126860946688, -2.6087758788659343, 0.4508219763440557, 2.8629482125815153, -3.6338101338141633, 0.3504555053745886, -2.123761048777658, -1.3423783959111006, -2.229871754014607, -2.095385665572592], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:27 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.302707795654 -0.000001045918 1.337724327542 12.000000000000 C -1.303568763591 -0.000001045918 1.338132953484 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.636703016816 -0.350437496859 -2.124902993152 1.007825032230 H 1.345280291604 2.229889595666 -2.095794105340 1.007825032230 H 2.613232497892 -0.450832919383 2.862126860947 1.007825032230 H -2.608775878866 0.450821976344 2.862948212582 1.007825032230 H -3.633810133814 0.350455505375 -2.123761048778 1.007825032230 H -1.342378395911 -2.229871754015 -2.095385665573 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.83275 B = 9312.66673 C = 6130.88279 [MHz] Nuclear repulsion = 109.665781961104429 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216009 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777427081E-05. Reciprocal condition number of the overlap matrix is 5.4022934379E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661364674697 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862759562484 -2.02014e-01 9.87318e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002131181008 3.68606e-01 1.32823e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207189834857 -7.92051e-01 6.76311e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221462044625 -1.42722e-04 6.39237e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376737662243 -1.55276e-03 1.62016e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387830617466 -1.10930e-04 1.57234e-05 DIIS @DF-RKS iter 7: -155.86387942958294 -1.12341e-06 3.61781e-06 DIIS @DF-RKS iter 8: -155.86387943942711 -9.84417e-09 3.43370e-06 DIIS @DF-RKS iter 9: -155.86387949456031 -5.51332e-08 2.41278e-07 DIIS @DF-RKS iter 10: -155.86387949496705 -4.06743e-10 2.66068e-08 DIIS @DF-RKS iter 11: -155.86387949497836 -1.13118e-11 6.83931e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735463 ; deviation = -2.645e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194869 2A -10.194815 3A -10.179882 4A -10.179244 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535556 9A -0.496082 10A -0.441487 11A -0.422936 12A -0.377883 13A -0.371460 14A -0.248717 15A -0.248616 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154343 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221535 35A 0.242670 36A 0.267142 37A 0.272422 38A 0.284665 39A 0.306366 40A 0.317868 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688319 46A 0.692887 47A 0.705724 48A 0.735067 49A 0.740321 50A 0.742230 51A 0.760461 52A 0.841744 53A 0.870415 54A 0.891419 55A 0.944080 56A 0.978916 57A 0.987468 58A 1.039714 59A 1.063257 60A 1.099730 61A 1.112084 62A 1.142089 63A 1.162390 64A 1.265435 65A 1.475399 66A 1.490102 67A 1.738568 68A 1.786813 69A 1.854494 70A 1.862319 71A 1.931284 72A 2.040699 73A 2.057059 74A 2.065001 75A 2.147290 76A 2.165529 77A 2.205947 78A 2.403978 79A 2.468591 80A 2.522320 81A 2.571604 82A 2.657138 83A 2.831414 84A 2.919064 85A 4.215444 86A 4.223178 87A 4.298480 88A 4.469370 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86387949497836 => Energetics <= Nuclear Repulsion Energy = 109.6657819611044289 One-Electron Energy = -425.1840526709604546 Two-Electron Energy = 178.8738668332861437 DFT Exchange-Correlation Energy = -19.2194756184084738 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638794949783630 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0055121 0.0050856 -0.0004265 Dipole Y : 0.0005319 0.0000124 0.0005442 Dipole Z : 1.2408406 -1.3467628 -0.1059222 Magnitude : 0.1059244 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:30 2024 Module time: user time = 9.77 seconds = 0.16 minutes system time = 0.62 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2885.93 seconds = 48.10 minutes system time = 129.80 seconds = 2.16 minutes total time = 3397 seconds = 56.62 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:30 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.302707795654 -0.000001045918 1.337724327542 12.000000000000 C -1.303568763591 -0.000001045918 1.338132953484 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.636703016816 -0.350437496859 -2.124902993152 1.007825032230 H 1.345280291604 2.229889595666 -2.095794105340 1.007825032230 H 2.613232497892 -0.450832919383 2.862126860947 1.007825032230 H -2.608775878866 0.450821976344 2.862948212582 1.007825032230 H -3.633810133814 0.350455505375 -2.123761048778 1.007825032230 H -1.342378395911 -2.229871754015 -2.095385665573 1.007825032230 Nuclear repulsion = 109.665781961104429 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216009 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000348876841 0.000263633314 0.000173729512 2 -0.000544226819 0.000118179239 -0.000307565946 3 -0.000484883301 0.000115838312 0.000373715036 4 -0.000443884168 0.000222611068 -0.000229052566 5 0.000378050815 -0.000150930120 -0.000240001599 6 0.000102717004 -0.000119279758 0.000035266736 7 0.000425368485 -0.000101569959 0.000328899543 8 0.000424941420 -0.000100944132 -0.000331462608 9 0.000382714091 -0.000142892867 0.000243818398 10 0.000108080419 -0.000104586166 -0.000038967569 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:31 2024 Module time: user time = 3.03 seconds = 0.05 minutes system time = 0.13 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2888.97 seconds = 48.15 minutes system time = 129.93 seconds = 2.17 minutes total time = 3398 seconds = 56.63 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.97 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2239281450045216, 1.3031382796226187, -0.00039366792743307256, 1.3379333198261392, -1.3031382796226187, -0.00039366792743355134, 1.337923961199201, -1.9660504802894785, -0.4818139769495833, -1.2239281450045216, 3.6352625786736996, -0.3495283239046909, -2.124183920190715, 1.3438352439086083, 2.230809928057675, -2.096444361871664, 2.6109922848689164, -0.44798754172350513, 2.8627206422266425, -2.611016091888756, 0.4536673540039407, 2.862354431301561, -3.6352505719564197, 0.35136467832872154, -2.1244801217384435, -1.3438234436060483, -2.2289514216232, -2.0947354090408243], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:31 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 -0.000393667927 1.337933319826 12.000000000000 C -1.303138279623 -0.000393667927 1.337923961199 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635262578674 -0.349528323905 -2.124183920191 1.007825032230 H 1.343835243909 2.230809928058 -2.096444361872 1.007825032230 H 2.610992284869 -0.447987541724 2.862720642227 1.007825032230 H -2.611016091889 0.453667354004 2.862354431302 1.007825032230 H -3.635250571956 0.351364678329 -2.124480121738 1.007825032230 H -1.343823443606 -2.228951421623 -2.094735409041 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.82910 B = 9312.66722 C = 6130.88325 [MHz] Nuclear repulsion = 109.665773700391469 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216004 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777407261E-05. Reciprocal condition number of the overlap matrix is 5.4022917670E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661385992000 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862882771430 -2.02015e-01 9.87318e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002426364875 3.68605e-01 1.32822e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207296760273 -7.92049e-01 6.76299e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221581723271 -1.42850e-04 6.39202e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376839612794 -1.55258e-03 1.61998e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387931501460 -1.10919e-04 1.55959e-05 DIIS @DF-RKS iter 7: -155.86388046763182 -1.15262e-06 1.68418e-06 DIIS @DF-RKS iter 8: -155.86388048256779 -1.49360e-08 7.40495e-07 DIIS @DF-RKS iter 9: -155.86388048338969 -8.21899e-10 6.51934e-07 DIIS @DF-RKS iter 10: -155.86388048541619 -2.02650e-09 3.32903e-08 DIIS @DF-RKS iter 11: -155.86388048542682 -1.06297e-11 2.45787e-08 DIIS @DF-RKS iter 12: -155.86388048542932 -2.50111e-12 5.42506e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735453 ; deviation = -2.645e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194868 2A -10.194815 3A -10.179878 4A -10.179248 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535555 9A -0.496082 10A -0.441487 11A -0.422936 12A -0.377882 13A -0.371461 14A -0.248729 15A -0.248605 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154343 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221537 35A 0.242669 36A 0.267143 37A 0.272421 38A 0.284666 39A 0.306367 40A 0.317866 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688320 46A 0.692887 47A 0.705724 48A 0.735066 49A 0.740319 50A 0.742231 51A 0.760461 52A 0.841744 53A 0.870415 54A 0.891419 55A 0.944078 56A 0.978920 57A 0.987464 58A 1.039711 59A 1.063258 60A 1.099733 61A 1.112080 62A 1.142087 63A 1.162389 64A 1.265435 65A 1.475400 66A 1.490103 67A 1.738565 68A 1.786816 69A 1.854464 70A 1.862348 71A 1.931284 72A 2.040699 73A 2.057059 74A 2.065001 75A 2.147288 76A 2.165530 77A 2.205949 78A 2.403979 79A 2.468591 80A 2.522319 81A 2.571603 82A 2.657138 83A 2.831413 84A 2.919064 85A 4.215444 86A 4.223177 87A 4.298480 88A 4.469369 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86388048542932 => Energetics <= Nuclear Repulsion Energy = 109.6657737003914690 One-Electron Energy = -425.1840396202047145 Two-Electron Energy = 178.8738604194478228 DFT Exchange-Correlation Energy = -19.2194749850638935 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638804854293198 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0001710 0.0000000 -0.0001710 Dipole Y : -0.0035687 0.0046507 0.0010820 Dipole Z : 1.2408406 -1.3467628 -0.1059222 Magnitude : 0.1059279 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:34 2024 Module time: user time = 11.27 seconds = 0.19 minutes system time = 0.73 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2900.53 seconds = 48.34 minutes system time = 130.67 seconds = 2.18 minutes total time = 3401 seconds = 56.68 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:34 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 -0.000393667927 1.337933319826 12.000000000000 C -1.303138279623 -0.000393667927 1.337923961199 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635262578674 -0.349528323905 -2.124183920191 1.007825032230 H 1.343835243909 2.230809928058 -2.096444361872 1.007825032230 H 2.610992284869 -0.447987541724 2.862720642227 1.007825032230 H -2.611016091889 0.453667354004 2.862354431302 1.007825032230 H -3.635250571956 0.351364678329 -2.124480121738 1.007825032230 H -1.343823443606 -2.228951421623 -2.094735409041 1.007825032230 Nuclear repulsion = 109.665773700391469 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216004 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000255504460 -0.000351613097 0.000097911327 2 0.000090559913 -0.000167483795 0.000177933149 3 0.000150961530 -0.000171651031 -0.000114875055 4 0.000162693048 -0.000395004215 -0.000152760898 5 -0.000127622823 0.000075882551 0.000059205407 6 -0.000083555403 0.000343874885 -0.000210811584 7 -0.000121399349 0.000109458937 -0.000142619753 8 -0.000123682622 0.000111597732 0.000143216602 9 -0.000124609585 0.000085174579 -0.000056466896 10 -0.000078872300 0.000359818517 0.000207647445 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:35 2024 Module time: user time = 2.99 seconds = 0.05 minutes system time = 0.11 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2903.53 seconds = 48.39 minutes system time = 130.78 seconds = 2.18 minutes total time = 3402 seconds = 56.70 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:04.28 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2239281450045216, 1.3031382796226187, 2.393826184479343e-16, 1.3371029263722272, -1.3031382796226187, -2.393826184479343e-16, 1.3387543546531133, -1.9660504802894785, -0.4818139769495833, -1.2239281450045216, 3.6358157138343277, -0.3504605036345685, -2.1231133147109715, 1.3443788697889847, 2.2298669130483075, -2.0951591327288703, 2.609895523827912, -0.4507996835537307, 2.863414533923029, -2.612112852929761, 0.45085521217371516, 2.8616605396051744, -3.6346974367957916, 0.35043249859884396, -2.125550727218187, -1.343279817725672, -2.2298944366325673, -2.096020638183618], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:35 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337102926372 12.000000000000 C -1.303138279623 -0.000000000000 1.338754354653 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635815713834 -0.350460503635 -2.123113314711 1.007825032230 H 1.344378869789 2.229866913048 -2.095159132729 1.007825032230 H 2.609895523828 -0.450799683554 2.863414533923 1.007825032230 H -2.612112852930 0.450855212174 2.861660539605 1.007825032230 H -3.634697436796 0.350432498599 -2.125550727218 1.007825032230 H -1.343279817726 -2.229894436633 -2.096020638184 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.83026 B = 9312.66780 C = 6130.88279 [MHz] Nuclear repulsion = 109.665776646113059 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216011 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777378120E-05. Reciprocal condition number of the overlap matrix is 5.4022889016E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661450882503 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862911582224 -2.02015e-01 9.87318e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002474048420 3.68604e-01 1.32822e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207297534989 -7.92048e-01 6.76313e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221564203765 -1.42667e-04 6.39248e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376844940617 -1.55281e-03 1.62027e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387938523723 -1.10936e-04 1.58034e-05 DIIS @DF-RKS iter 7: -155.86388049110590 -1.10587e-06 4.40115e-06 DIIS @DF-RKS iter 8: -155.86388052674013 -3.56342e-08 3.52953e-06 DIIS @DF-RKS iter 9: -155.86388058519216 -5.84520e-08 2.35842e-07 DIIS @DF-RKS iter 10: -155.86388058555053 -3.58369e-10 9.68376e-08 DIIS @DF-RKS iter 11: -155.86388058558614 -3.56124e-11 4.50207e-08 DIIS @DF-RKS iter 12: -155.86388058559618 -1.00329e-11 3.29919e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735437 ; deviation = -2.646e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194901 2A -10.194783 3A -10.179877 4A -10.179249 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535556 9A -0.496082 10A -0.441487 11A -0.422937 12A -0.377884 13A -0.371459 14A -0.248731 15A -0.248603 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154342 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221538 35A 0.242668 36A 0.267143 37A 0.272421 38A 0.284666 39A 0.306366 40A 0.317866 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688318 46A 0.692888 47A 0.705724 48A 0.735067 49A 0.740321 50A 0.742229 51A 0.760462 52A 0.841744 53A 0.870416 54A 0.891420 55A 0.944078 56A 0.978920 57A 0.987465 58A 1.039711 59A 1.063256 60A 1.099735 61A 1.112079 62A 1.142086 63A 1.162392 64A 1.265435 65A 1.475399 66A 1.490103 67A 1.738567 68A 1.786813 69A 1.854497 70A 1.862317 71A 1.931283 72A 2.040698 73A 2.057058 74A 2.065004 75A 2.147288 76A 2.165530 77A 2.205948 78A 2.403976 79A 2.468593 80A 2.522319 81A 2.571604 82A 2.657139 83A 2.831414 84A 2.919064 85A 4.215443 86A 4.223179 87A 4.298480 88A 4.469370 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86388058559618 => Energetics <= Nuclear Repulsion Energy = 109.6657766461130592 One-Electron Energy = -425.1840457090155496 Two-Electron Energy = 178.8738637078915303 DFT Exchange-Correlation Energy = -19.2194752305851964 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638805855961778 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0003730 0.0000000 -0.0003730 Dipole Y : 0.0003619 0.0000000 0.0003619 Dipole Z : 1.2408410 -1.3467628 -0.1059218 Magnitude : 0.1059231 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:38 2024 Module time: user time = 10.17 seconds = 0.17 minutes system time = 0.56 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2913.98 seconds = 48.57 minutes system time = 131.36 seconds = 2.19 minutes total time = 3405 seconds = 56.75 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:38 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337102926372 12.000000000000 C -1.303138279623 -0.000000000000 1.338754354653 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635815713834 -0.350460503635 -2.123113314711 1.007825032230 H 1.344378869789 2.229866913048 -2.095159132729 1.007825032230 H 2.609895523828 -0.450799683554 2.863414533923 1.007825032230 H -2.612112852930 0.450855212174 2.861660539605 1.007825032230 H -3.634697436796 0.350432498599 -2.125550727218 1.007825032230 H -1.343279817726 -2.229894436633 -2.096020638184 1.007825032230 Nuclear repulsion = 109.665776646113059 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216011 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000057839816 0.000093092684 0.000075144100 2 0.000013459904 0.000068003619 -0.000648435772 3 0.000072647428 0.000064780667 0.000711360337 4 -0.000150637853 0.000050958554 -0.000128653153 5 -0.000005739507 -0.000012298014 0.000055705995 6 0.000042214894 -0.000103114860 0.000079000617 7 0.000021204150 -0.000035652348 0.000206426449 8 0.000020108170 -0.000034425927 -0.000206396898 9 -0.000002906692 -0.000003029924 -0.000053054847 10 0.000047435268 -0.000088327168 -0.000082717201 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:39 2024 Module time: user time = 3.28 seconds = 0.05 minutes system time = 0.11 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2917.27 seconds = 48.62 minutes system time = 131.47 seconds = 2.19 minutes total time = 3406 seconds = 56.77 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.78 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2239281450045216, 1.3031382796226187, 2.393826184479343e-16, 1.3379286405126702, -1.3031382796226187, -2.393826184479343e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495833, -1.2239281450045216, 3.6325429672959606, -0.35045485272689536, -2.123605140294592, 1.3456806503092522, 2.2298724668078176, -2.0953329688857862, 2.6118664898460118, -0.45081088822091386, 2.86306060972001, -2.610141886911661, 0.450844007506532, 2.8620144638081935, -3.6379701833341587, 0.3504381495065171, -2.1250589016345667, -1.3419780372054044, -2.229888882873057, -2.0958468020267023], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:39 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.632542967296 -0.350454852727 -2.123605140295 1.007825032230 H 1.345680650309 2.229872466808 -2.095332968886 1.007825032230 H 2.611866489846 -0.450810888221 2.863060609720 1.007825032230 H -2.610141886912 0.450844007507 2.862014463808 1.007825032230 H -3.637970183334 0.350438149507 -2.125058901635 1.007825032230 H -1.341978037205 -2.229888882873 -2.095846802027 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.83214 B = 9312.66699 C = 6130.88280 [MHz] Nuclear repulsion = 109.665789145716019 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216011 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777422889E-05. Reciprocal condition number of the overlap matrix is 5.4022926196E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661321097066 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862616214875 -2.02013e-01 9.87319e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002056960064 3.68606e-01 1.32823e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207099196255 -7.92050e-01 6.76313e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221372261113 -1.42731e-04 6.39236e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376647263643 -1.55275e-03 1.62017e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387740276953 -1.10930e-04 1.57203e-05 DIIS @DF-RKS iter 7: -155.86387852697857 -1.12421e-06 3.57932e-06 DIIS @DF-RKS iter 8: -155.86387853590153 -8.92297e-09 3.42277e-06 DIIS @DF-RKS iter 9: -155.86387859066954 -5.47680e-08 2.42080e-07 DIIS @DF-RKS iter 10: -155.86387859107839 -4.08846e-10 2.68496e-08 DIIS @DF-RKS iter 11: -155.86387859108942 -1.10276e-11 9.17169e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735442 ; deviation = -2.646e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.195012 2A -10.194672 3A -10.179878 4A -10.179248 5A -0.839829 6A -0.692047 7A -0.633693 8A -0.535556 9A -0.496082 10A -0.441487 11A -0.422937 12A -0.377883 13A -0.371460 14A -0.248761 15A -0.248572 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154343 31A 0.172585 32A 0.179440 33A 0.180990 34A 0.221537 35A 0.242667 36A 0.267143 37A 0.272421 38A 0.284667 39A 0.306367 40A 0.317867 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688314 46A 0.692891 47A 0.705724 48A 0.735066 49A 0.740321 50A 0.742229 51A 0.760462 52A 0.841743 53A 0.870415 54A 0.891420 55A 0.944079 56A 0.978897 57A 0.987486 58A 1.039701 59A 1.063271 60A 1.099736 61A 1.112080 62A 1.142088 63A 1.162391 64A 1.265436 65A 1.475397 66A 1.490105 67A 1.738567 68A 1.786814 69A 1.854495 70A 1.862315 71A 1.931283 72A 2.040695 73A 2.057058 74A 2.065006 75A 2.147288 76A 2.165531 77A 2.205947 78A 2.403975 79A 2.468591 80A 2.522326 81A 2.571604 82A 2.657139 83A 2.831413 84A 2.919065 85A 4.215435 86A 4.223187 87A 4.298481 88A 4.469370 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86387859108942 => Energetics <= Nuclear Repulsion Energy = 109.6657891457160190 One-Electron Energy = -425.1840648923746357 Two-Electron Energy = 178.8738733590981269 DFT Exchange-Correlation Energy = -19.2194762035289166 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638785910894171 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0006812 0.0000000 0.0006812 Dipole Y : -0.0001447 0.0000000 -0.0001447 Dipole Z : 1.2408420 -1.3467628 -0.1059208 Magnitude : 0.1059231 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:42 2024 Module time: user time = 9.89 seconds = 0.16 minutes system time = 0.59 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2927.46 seconds = 48.79 minutes system time = 132.08 seconds = 2.20 minutes total time = 3409 seconds = 56.82 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:42 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.632542967296 -0.350454852727 -2.123605140295 1.007825032230 H 1.345680650309 2.229872466808 -2.095332968886 1.007825032230 H 2.611866489846 -0.450810888221 2.863060609720 1.007825032230 H -2.610141886912 0.450844007507 2.862014463808 1.007825032230 H -3.637970183334 0.350438149507 -2.125058901635 1.007825032230 H -1.341978037205 -2.229888882873 -2.095846802027 1.007825032230 Nuclear repulsion = 109.665789145716019 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216011 Total Blocks = 1652 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000565779066 -0.000104598542 -0.000437092673 2 -0.000228315459 0.000033043072 -0.000180068287 3 -0.000169454749 0.000029825218 0.000244390654 4 0.000467549558 -0.000143356233 0.000379939813 5 -0.000716757829 0.000349604933 0.000354894792 6 0.000162539189 -0.000218819840 0.000077262113 7 0.000230461259 -0.000049101441 0.000237674684 8 0.000229325066 -0.000047984074 -0.000238240812 9 -0.000709422017 0.000355523612 -0.000349315537 10 0.000168276657 -0.000204160197 -0.000081064356 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:42 2024 Module time: user time = 3.16 seconds = 0.05 minutes system time = 0.12 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2930.63 seconds = 48.84 minutes system time = 132.20 seconds = 2.20 minutes total time = 3409 seconds = 56.82 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.68 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2239281450045216, 1.3031382796226187, 2.393826184479343e-16, 1.3379286405126702, -1.3031382796226187, -2.393826184479343e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495833, -1.2239281450045216, 3.6352565753150596, -0.3530303834593401, -2.124482599244617, 1.3438147398517333, 2.2320863195438547, -2.094775939173682, 2.6110187922844315, -0.4504492102245065, 2.862355995044081, -2.6109895844732414, 0.4512056855029393, 2.8627190784841225, -3.6352565753150596, 0.3478626187740723, -2.1241814426845416, -1.3438439476629234, -2.22767503013702, -2.0964038317388063], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:42 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.353030383459 -2.124482599245 1.007825032230 H 1.343814739852 2.232086319544 -2.094775939174 1.007825032230 H 2.611018792284 -0.450449210225 2.862355995044 1.007825032230 H -2.610989584473 0.451205685503 2.862719078484 1.007825032230 H -3.635256575315 0.347862618774 -2.124181442685 1.007825032230 H -1.343843947663 -2.227675030137 -2.096403831739 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.82910 B = 9312.66721 C = 6130.88326 [MHz] Nuclear repulsion = 109.665778037164330 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216003 Total Blocks = 1653 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777420788E-05. Reciprocal condition number of the overlap matrix is 5.4022930621E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661369188716 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862762811261 -2.02014e-01 9.87318e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002307594013 3.68605e-01 1.32822e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207211298631 -7.92049e-01 6.76304e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221491367894 -1.42801e-04 6.39216e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376756020698 -1.55265e-03 1.62006e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387848318108 -1.10923e-04 1.56495e-05 DIIS @DF-RKS iter 7: -155.86387962361306 -1.14043e-06 2.66878e-06 DIIS @DF-RKS iter 8: -155.86387962243430 1.17876e-09 2.87344e-06 DIIS @DF-RKS iter 9: -155.86387966073914 -3.83048e-08 2.97502e-07 DIIS @DF-RKS iter 10: -155.86387966127461 -5.35465e-10 5.13790e-08 DIIS @DF-RKS iter 11: -155.86387966128382 -9.20863e-12 4.87136e-08 DIIS @DF-RKS iter 12: -155.86387966129402 -1.02034e-11 3.60947e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735407 ; deviation = -2.646e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194989 2A -10.194694 3A -10.179878 4A -10.179248 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535555 9A -0.496082 10A -0.441487 11A -0.422937 12A -0.377882 13A -0.371460 14A -0.248762 15A -0.248572 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152962 30A 0.154343 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221538 35A 0.242668 36A 0.267141 37A 0.272423 38A 0.284666 39A 0.306367 40A 0.317867 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688316 46A 0.692890 47A 0.705724 48A 0.735067 49A 0.740321 50A 0.742229 51A 0.760461 52A 0.841744 53A 0.870416 54A 0.891420 55A 0.944078 56A 0.978917 57A 0.987468 58A 1.039698 59A 1.063271 60A 1.099736 61A 1.112079 62A 1.142088 63A 1.162390 64A 1.265435 65A 1.475399 66A 1.490103 67A 1.738566 68A 1.786815 69A 1.854492 70A 1.862319 71A 1.931284 72A 2.040698 73A 2.057059 74A 2.065000 75A 2.147288 76A 2.165530 77A 2.205947 78A 2.403972 79A 2.468594 80A 2.522324 81A 2.571604 82A 2.657139 83A 2.831414 84A 2.919066 85A 4.215439 86A 4.223182 87A 4.298480 88A 4.469370 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86387966129402 => Energetics <= Nuclear Repulsion Energy = 109.6657780371643298 One-Electron Energy = -425.1840469576760597 Two-Electron Energy = 178.8738646180947001 DFT Exchange-Correlation Energy = -19.2194753588769949 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638796612940212 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0001667 0.0000000 -0.0001667 Dipole Y : -0.0001843 -0.0000000 -0.0001843 Dipole Z : 1.2408424 -1.3467628 -0.1059203 Magnitude : 0.1059206 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:45 2024 Module time: user time = 10.02 seconds = 0.17 minutes system time = 0.51 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2940.92 seconds = 49.02 minutes system time = 132.72 seconds = 2.21 minutes total time = 3412 seconds = 56.87 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:45 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.353030383459 -2.124482599245 1.007825032230 H 1.343814739852 2.232086319544 -2.094775939174 1.007825032230 H 2.611018792284 -0.450449210225 2.862355995044 1.007825032230 H -2.610989584473 0.451205685503 2.862719078484 1.007825032230 H -3.635256575315 0.347862618774 -2.124181442685 1.007825032230 H -1.343843947663 -2.227675030137 -2.096403831739 1.007825032230 Nuclear repulsion = 109.665778037164330 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216003 Total Blocks = 1653 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000029287294 -0.000260152728 0.000279587682 2 0.000015584212 -0.000015155802 0.000055162259 3 0.000075735135 -0.000017897683 0.000009173278 4 -0.000122087992 -0.000304201627 -0.000335853368 5 0.000298452930 -0.000268809506 -0.000106892661 6 -0.000235009504 0.000518581598 -0.000148204749 7 -0.000036883402 0.000035377893 -0.000056377728 8 -0.000037964054 0.000036604723 0.000055800892 9 0.000302563567 -0.000259457113 0.000109958241 10 -0.000231138517 0.000534966735 0.000146024913 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:46 2024 Module time: user time = 2.49 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2943.42 seconds = 49.06 minutes system time = 132.80 seconds = 2.21 minutes total time = 3413 seconds = 56.88 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.43 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2239281450045216, 1.3031382796226187, 2.393826184479343e-16, 1.3379286405126702, -1.3031382796226187, -2.393826184479343e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495833, -1.2239281450045216, 3.6352565753150596, -0.3504465011167062, -2.127067485517715, 1.3450307620980555, 2.229619472444627, -2.0951735786702863, 2.6098027700381095, -0.4505662454679125, 2.863850397548811, -2.6122056067195634, 0.4510886502595333, 2.8612246759793925, -3.6352565753150596, 0.3504465011167062, -2.1215965564114434, -1.3426279254166011, -2.230141877236248, -2.096006192242202], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:46 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.127067485518 1.007825032230 H 1.345030762098 2.229619472445 -2.095173578670 1.007825032230 H 2.609802770038 -0.450566245468 2.863850397549 1.007825032230 H -2.612205606720 0.451088650260 2.861224675979 1.007825032230 H -3.635256575315 0.350446501117 -2.121596556411 1.007825032230 H -1.342627925417 -2.230141877236 -2.096006192242 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.83054 B = 9312.66768 C = 6130.88279 [MHz] Nuclear repulsion = 109.665776148420562 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777428977E-05. Reciprocal condition number of the overlap matrix is 5.4022938500E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661409700043 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862853804063 -2.02014e-01 9.87318e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002349758210 3.68605e-01 1.32822e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207264711337 -7.92049e-01 6.76301e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221548643104 -1.42839e-04 6.39205e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376808411464 -1.55260e-03 1.61999e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387900336214 -1.10919e-04 1.56016e-05 DIIS @DF-RKS iter 7: -155.86388015463243 -1.15127e-06 1.81761e-06 DIIS @DF-RKS iter 8: -155.86388016586710 -1.12347e-08 1.34461e-06 DIIS @DF-RKS iter 9: -155.86388017316432 -7.29722e-09 5.34786e-07 DIIS @DF-RKS iter 10: -155.86388017459288 -1.42856e-09 2.76117e-08 DIIS @DF-RKS iter 11: -155.86388017460430 -1.14255e-11 8.77962e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735433 ; deviation = -2.646e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194884 2A -10.194799 3A -10.179878 4A -10.179248 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535555 9A -0.496082 10A -0.441487 11A -0.422937 12A -0.377883 13A -0.371460 14A -0.248747 15A -0.248586 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154342 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221538 35A 0.242668 36A 0.267139 37A 0.272425 38A 0.284667 39A 0.306367 40A 0.317866 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688320 46A 0.692887 47A 0.705724 48A 0.735067 49A 0.740321 50A 0.742229 51A 0.760461 52A 0.841744 53A 0.870416 54A 0.891420 55A 0.944078 56A 0.978918 57A 0.987466 58A 1.039711 59A 1.063257 60A 1.099735 61A 1.112078 62A 1.142087 63A 1.162392 64A 1.265434 65A 1.475399 66A 1.490103 67A 1.738568 68A 1.786815 69A 1.854494 70A 1.862315 71A 1.931284 72A 2.040700 73A 2.057045 74A 2.065015 75A 2.147290 76A 2.165529 77A 2.205947 78A 2.403978 79A 2.468591 80A 2.522320 81A 2.571603 82A 2.657138 83A 2.831413 84A 2.919064 85A 4.215444 86A 4.223177 87A 4.298480 88A 4.469370 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86388017460430 => Energetics <= Nuclear Repulsion Energy = 109.6657761484205622 One-Electron Energy = -425.1840442489620386 Two-Electron Energy = 178.8738630097376756 DFT Exchange-Correlation Energy = -19.2194750838005000 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638801746043043 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0007985 0.0000000 -0.0007985 Dipole Y : 0.0002834 0.0000000 0.0002834 Dipole Z : 1.2408423 -1.3467628 -0.1059205 Magnitude : 0.1059239 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:49 2024 Module time: user time = 10.43 seconds = 0.17 minutes system time = 0.62 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2954.10 seconds = 49.23 minutes system time = 133.42 seconds = 2.22 minutes total time = 3416 seconds = 56.93 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:49 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.127067485518 1.007825032230 H 1.345030762098 2.229619472445 -2.095173578670 1.007825032230 H 2.609802770038 -0.450566245468 2.863850397549 1.007825032230 H -2.612205606720 0.451088650260 2.861224675979 1.007825032230 H -3.635256575315 0.350446501117 -2.121596556411 1.007825032230 H -1.342627925417 -2.230141877236 -2.096006192242 1.007825032230 Nuclear repulsion = 109.665776148420562 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216010 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000346103006 0.000354599472 0.000137428800 2 -0.000053657081 0.000022011711 -0.000141672078 3 0.000006933317 0.000019657672 0.000205613490 4 -0.000440501680 0.000311905159 -0.000191790700 5 0.000286903041 -0.000102932791 -0.000289896415 6 0.000156559719 -0.000257183756 0.000086778720 7 -0.000031262725 -0.000006608958 0.000097214405 8 -0.000031914677 -0.000005528551 -0.000097967368 9 0.000291406617 -0.000094486753 0.000292804957 10 0.000161569409 -0.000241396894 -0.000090134472 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:50 2024 Module time: user time = 2.68 seconds = 0.04 minutes system time = 0.10 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2956.78 seconds = 49.28 minutes system time = 133.52 seconds = 2.23 minutes total time = 3417 seconds = 56.95 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:03.63 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2239281450045216, 1.3031382796226187, 2.393826184479343e-16, 1.3379286405126702, -1.3031382796226187, -2.393826184479343e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495833, -1.2239281450045216, 3.6352565753150596, -0.3504465011167062, -2.1243320209645793, 1.342240771668917, 2.229639508303944, -2.0945517905932887, 2.6125927604672476, -0.45058628132722933, 2.865019846261777, -2.609415616290425, 0.4510686144002165, 2.8600552272664266, -3.6352565753150596, 0.3504465011167062, -2.1243320209645793, -1.3454179158457396, -2.230121841376931, -2.0966279803192], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:50 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.342240771669 2.229639508304 -2.094551790593 1.007825032230 H 2.612592760467 -0.450586281327 2.865019846262 1.007825032230 H -2.609415616290 0.451068614400 2.860055227266 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.345417915846 -2.230121841377 -2.096627980319 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.83195 B = 9312.66708 C = 6130.88279 [MHz] Nuclear repulsion = 109.665790648577158 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216009 Total Blocks = 1649 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777422850E-05. Reciprocal condition number of the overlap matrix is 5.4022924148E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661318039373 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862596289694 -2.02013e-01 9.87319e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07001926450903 3.68607e-01 1.32823e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207087980529 -7.92052e-01 6.76305e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221369249083 -1.42813e-04 6.39215e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376633496587 -1.55264e-03 1.62002e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387725652196 -1.10922e-04 1.56234e-05 DIIS @DF-RKS iter 7: -155.86387840285116 -1.14633e-06 2.24561e-06 DIIS @DF-RKS iter 8: -155.86387840520266 -2.35150e-09 2.33202e-06 DIIS @DF-RKS iter 9: -155.86387843015052 -2.49479e-08 3.56906e-07 DIIS @DF-RKS iter 10: -155.86387843086951 -7.18984e-10 2.67507e-08 DIIS @DF-RKS iter 11: -155.86387843088087 -1.13687e-11 6.04656e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735562 ; deviation = -2.644e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194848 2A -10.194836 3A -10.179908 4A -10.179218 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535556 9A -0.496082 10A -0.441487 11A -0.422937 12A -0.377883 13A -0.371460 14A -0.248715 15A -0.248618 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152963 30A 0.154343 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221534 35A 0.242670 36A 0.267142 37A 0.272423 38A 0.284668 39A 0.306366 40A 0.317867 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688320 46A 0.692887 47A 0.705724 48A 0.735066 49A 0.740321 50A 0.742229 51A 0.760462 52A 0.841744 53A 0.870413 54A 0.891419 55A 0.944081 56A 0.978921 57A 0.987466 58A 1.039711 59A 1.063257 60A 1.099730 61A 1.112085 62A 1.142087 63A 1.162393 64A 1.265435 65A 1.475394 66A 1.490108 67A 1.738565 68A 1.786815 69A 1.854499 70A 1.862316 71A 1.931285 72A 2.040699 73A 2.057059 74A 2.065001 75A 2.147288 76A 2.165531 77A 2.205946 78A 2.403979 79A 2.468589 80A 2.522318 81A 2.571606 82A 2.657138 83A 2.831413 84A 2.919068 85A 4.215444 86A 4.223177 87A 4.298480 88A 4.469371 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86387843088087 => Energetics <= Nuclear Repulsion Energy = 109.6657906485771576 One-Electron Energy = -425.1840669087736160 Two-Electron Energy = 178.8738740869407593 DFT Exchange-Correlation Energy = -19.2194762576251996 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638784308808738 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0004649 0.0000000 -0.0004649 Dipole Y : 0.0003038 0.0000000 0.0003038 Dipole Z : 1.2408391 -1.3467628 -0.1059237 Magnitude : 0.1059252 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:53 2024 Module time: user time = 10.65 seconds = 0.18 minutes system time = 0.60 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2967.67 seconds = 49.46 minutes system time = 134.13 seconds = 2.24 minutes total time = 3420 seconds = 57.00 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:53 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.342240771669 2.229639508304 -2.094551790593 1.007825032230 H 2.612592760467 -0.450586281327 2.865019846262 1.007825032230 H -2.609415616290 0.451068614400 2.860055227266 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.345417915846 -2.230121841377 -2.096627980319 1.007825032230 Nuclear repulsion = 109.665790648577158 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216009 Total Blocks = 1649 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000061597934 0.000091280825 -0.000100270726 2 -0.000612213521 0.000223038337 -0.000663746348 3 -0.000557720618 0.000222783236 0.000733823203 4 -0.000031734750 0.000049430271 0.000046053496 5 0.000009609889 -0.000052896494 0.000023092166 6 -0.000066946991 -0.000045103936 0.000080031305 7 0.000620898690 -0.000206419284 0.000747322621 8 0.000625394631 -0.000207810136 -0.000753875684 9 0.000012839309 -0.000043913041 -0.000020212823 10 -0.000061796286 -0.000030523101 -0.000083840067 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:54 2024 Module time: user time = 3.69 seconds = 0.06 minutes system time = 0.14 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2971.37 seconds = 49.52 minutes system time = 134.27 seconds = 2.24 minutes total time = 3421 seconds = 57.02 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:04.10 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9660504802894785, 0.4818139769495833, -1.2239281450045216, 1.3031382796226187, 2.393826184479343e-16, 1.3379286405126702, -1.3031382796226187, -2.393826184479343e-16, 1.3379286405126702, -1.9660504802894785, -0.4818139769495833, -1.2239281450045216, 3.6352565753150596, -0.3504465011167062, -2.1243320209645793, 1.3438293437573283, 2.228561786975346, -2.092933732964852, 2.6110041883788364, -0.4495085599986314, 2.86117047053138, -2.6110041883788364, 0.45214633572881446, 2.8639046029968234, -3.6352565753150596, 0.3504465011167062, -2.1243320209645793, -1.3438293437573283, -2.231199562705529, -2.0982460379476366], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:54 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.228561786975 -2.092933732965 1.007825032230 H 2.611004188379 -0.449508559999 2.861170470531 1.007825032230 H -2.611004188379 0.452146335729 2.863904602997 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.231199562706 -2.098246037948 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.47709 B = 0.31064 C = 0.20450 [cm^-1] Rotational constants: A = 14302.82909 B = 9312.66829 C = 6130.88279 [MHz] Nuclear repulsion = 109.665787852827478 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216011 Total Blocks = 1653 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.4777418452E-05. Reciprocal condition number of the overlap matrix is 5.4022920087E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23661331657880 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43862608565556 -2.02013e-01 9.87319e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07002015977426 3.68606e-01 1.32823e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86207118865104 -7.92051e-01 6.76301e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86221399386704 -1.42805e-04 6.39211e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86376661875570 -1.55262e-03 1.62005e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86387754197830 -1.10923e-04 1.56443e-05 DIIS @DF-RKS iter 7: -155.86387868354123 -1.14156e-06 2.59102e-06 DIIS @DF-RKS iter 8: -155.86387868251958 1.02165e-09 2.79651e-06 DIIS @DF-RKS iter 9: -155.86387871877503 -3.62554e-08 3.02800e-07 DIIS @DF-RKS iter 10: -155.86387871933269 -5.57662e-10 2.78441e-08 DIIS @DF-RKS iter 11: -155.86387871934369 -1.09992e-11 1.51269e-08 DIIS @DF-RKS iter 12: -155.86387871934463 -9.37916e-13 6.72781e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999735612 ; deviation = -2.644e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194970 2A -10.194714 3A -10.179887 4A -10.179239 5A -0.839829 6A -0.692046 7A -0.633693 8A -0.535556 9A -0.496082 10A -0.441488 11A -0.422936 12A -0.377883 13A -0.371459 14A -0.248733 15A -0.248600 Virtual: 16A -0.031335 17A 0.004699 18A 0.031771 19A 0.038278 20A 0.047412 21A 0.057154 22A 0.074023 23A 0.083979 24A 0.099441 25A 0.101722 26A 0.102299 27A 0.124709 28A 0.139836 29A 0.152962 30A 0.154344 31A 0.172585 32A 0.179441 33A 0.180990 34A 0.221537 35A 0.242668 36A 0.267142 37A 0.272421 38A 0.284665 39A 0.306370 40A 0.317867 41A 0.361024 42A 0.437182 43A 0.598622 44A 0.668369 45A 0.688320 46A 0.692887 47A 0.705724 48A 0.735067 49A 0.740321 50A 0.742230 51A 0.760461 52A 0.841744 53A 0.870415 54A 0.891420 55A 0.944078 56A 0.978920 57A 0.987465 58A 1.039706 59A 1.063264 60A 1.099736 61A 1.112080 62A 1.142088 63A 1.162391 64A 1.265435 65A 1.475399 66A 1.490102 67A 1.738565 68A 1.786816 69A 1.854458 70A 1.862352 71A 1.931284 72A 2.040694 73A 2.057060 74A 2.065008 75A 2.147280 76A 2.165541 77A 2.205947 78A 2.403978 79A 2.468593 80A 2.522318 81A 2.571605 82A 2.657138 83A 2.831413 84A 2.919066 85A 4.215436 86A 4.223186 87A 4.298480 88A 4.469370 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86387871934463 => Energetics <= Nuclear Repulsion Energy = 109.6657878528274779 One-Electron Energy = -425.1840625851170898 Two-Electron Energy = 178.8738720076954962 DFT Exchange-Correlation Energy = -19.2194759947504998 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8638787193446262 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0006917 0.0000000 0.0006917 Dipole Y : 0.0005072 0.0000000 0.0005072 Dipole Z : 1.2408419 -1.3467628 -0.1059209 Magnitude : 0.1059243 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:57 2024 Module time: user time = 11.19 seconds = 0.19 minutes system time = 0.68 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2982.84 seconds = 49.71 minutes system time = 134.96 seconds = 2.25 minutes total time = 3424 seconds = 57.07 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:57 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.966050480289 0.481813976950 -1.223928145005 12.000000000000 C 1.303138279623 0.000000000000 1.337928640513 12.000000000000 C -1.303138279623 -0.000000000000 1.337928640513 12.000000000000 C -1.966050480289 -0.481813976950 -1.223928145005 12.000000000000 H 3.635256575315 -0.350446501117 -2.124332020965 1.007825032230 H 1.343829343757 2.228561786975 -2.092933732965 1.007825032230 H 2.611004188379 -0.449508559999 2.861170470531 1.007825032230 H -2.611004188379 0.452146335729 2.863904602997 1.007825032230 H -3.635256575315 0.350446501117 -2.124332020965 1.007825032230 H -1.343829343757 -2.231199562706 -2.098246037948 1.007825032230 Nuclear repulsion = 109.665787852827478 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216011 Total Blocks = 1653 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000128738984 0.000658950901 -0.000398733877 2 0.000176596596 -0.000070199500 0.000352041956 3 0.000235001179 -0.000073498684 -0.000287217599 4 -0.000220249091 0.000611886344 0.000343339617 5 0.000002322383 -0.000027034120 0.000011565588 6 0.000212472252 -0.000680053688 0.000429271295 7 -0.000249196793 0.000128255926 -0.000377475732 8 -0.000249241173 0.000129589036 0.000376066637 9 0.000005231256 -0.000017717221 -0.000008782029 10 0.000215759830 -0.000660472634 -0.000431703684 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:04:58 2024 Module time: user time = 3.26 seconds = 0.05 minutes system time = 0.14 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2986.11 seconds = 49.77 minutes system time = 135.10 seconds = 2.25 minutes total time = 3425 seconds = 57.08 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:04AM Psi4 wall time for execution: 0:00:04.46 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) projection of translations (True) and rotations (True) removed 6 degrees of freedom (6) total projector: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (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: 0.0000i [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: 0.0000 [cm^-1] pre-proj all modes:['732.0989i' '0.0000i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '472.2194' '649.6459' '706.5144' '732.8726' '886.3673' '902.9538' '930.6155' '962.7308' '1017.0015' '1040.3020' '1129.6352' '1180.0764' '1265.5439' '1400.7423' '1535.0215' '1544.0323' '1554.5130' '3102.7017' '3103.2503' '3175.1527' '3195.6590' '3236.4858' '3237.1492'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) post-proj low-frequency mode: 732.0989i [cm^-1] (V) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) 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: 0.0000 [cm^-1] (TR) post-proj all modes:['732.0989i' '0.0000i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '472.2194' '649.6459' '706.5144' '732.8726' '886.3673' '902.9538' '930.6155' '962.7308' '1017.0015' '1040.3020' '1129.6352' '1180.0764' '1265.5439' '1400.7423' '1535.0215' '1544.0323' '1554.5130' '3102.7017' '3103.2503' '3175.1527' '3195.6590' '3236.4858' '3237.1492'] Vibration 1 8 9 Freq [cm^-1] 732.0989i 472.2194 649.6459 Irrep A A B Reduced mass [u] 2.2211 2.0245 1.1113 Force const [mDyne/A] -0.7014 0.2660 0.2763 Turning point v=0 [a0] 0.0000 0.3549 0.4084 RMS dev v=0 [a0 u^1/2] 0.0000 0.3570 0.3044 IR activ [km/mol] 0.0488 0.0289 44.4198 Char temp [K] 0.0000 679.4185 934.6959 ---------------------------------------------------------------------------------- 1 C 0.20 0.04 0.08 0.08 -0.08 -0.02 -0.02 -0.01 0.02 2 C 0.04 -0.02 -0.07 -0.01 0.18 0.02 0.03 -0.05 0.03 3 C -0.04 0.02 -0.07 0.01 -0.18 0.02 0.03 -0.05 -0.03 4 C -0.20 -0.04 0.08 -0.08 0.08 -0.02 -0.02 -0.01 -0.02 5 H 0.35 0.23 0.20 0.09 -0.26 0.17 0.16 0.37 0.01 6 H -0.25 -0.26 -0.19 0.17 -0.18 -0.27 -0.31 -0.09 0.07 7 H -0.03 -0.23 -0.08 -0.01 0.45 0.10 0.06 0.45 0.14 8 H 0.03 0.23 -0.08 0.01 -0.45 0.10 0.06 0.45 -0.14 9 H -0.35 -0.23 0.20 -0.09 0.26 0.17 0.16 0.37 -0.01 10 H 0.25 0.26 -0.19 -0.17 0.18 -0.27 -0.31 -0.09 -0.07 Vibration 10 11 12 Freq [cm^-1] 706.5144 732.8726 886.3673 Irrep A B A Reduced mass [u] 1.2974 2.3034 1.2994 Force const [mDyne/A] 0.3816 0.7289 0.6015 Turning point v=0 [a0] 0.3624 0.2671 0.3233 RMS dev v=0 [a0 u^1/2] 0.2919 0.2866 0.2606 IR activ [km/mol] 39.4312 2.8728 12.2734 Char temp [K] 1016.5169 1054.4405 1275.2853 ---------------------------------------------------------------------------------- 1 C 0.09 0.05 -0.03 -0.09 -0.03 0.08 -0.01 -0.04 -0.01 2 C -0.03 -0.04 -0.01 0.13 0.04 0.16 -0.02 -0.10 -0.01 3 C 0.03 0.04 -0.01 0.13 0.04 -0.16 0.02 0.10 -0.01 4 C -0.09 -0.05 -0.03 -0.09 -0.03 -0.08 0.01 0.04 -0.01 5 H 0.16 0.06 0.09 -0.39 -0.22 -0.29 0.08 0.21 -0.07 6 H 0.48 0.33 0.26 0.01 0.12 0.31 -0.26 -0.13 0.03 7 H -0.09 0.16 0.10 0.02 -0.03 0.22 -0.06 0.54 0.21 8 H 0.09 -0.16 0.10 0.02 -0.03 -0.22 0.06 -0.54 0.21 9 H -0.16 -0.06 0.09 -0.39 -0.22 0.29 -0.08 -0.21 -0.07 10 H -0.48 -0.33 0.26 0.01 0.12 -0.31 0.26 0.13 0.03 Vibration 13 14 15 Freq [cm^-1] 902.9538 930.6155 962.7308 Irrep B A B Reduced mass [u] 1.2640 1.4391 1.2807 Force const [mDyne/A] 0.6072 0.7343 0.6994 Turning point v=0 [a0] 0.3248 0.2998 0.3125 RMS dev v=0 [a0 u^1/2] 0.2582 0.2543 0.2501 IR activ [km/mol] 18.7198 24.2958 12.4468 Char temp [K] 1299.1495 1338.9485 1385.1553 ---------------------------------------------------------------------------------- 1 C 0.04 0.03 -0.04 -0.09 -0.10 -0.01 -0.06 -0.07 -0.04 2 C -0.05 -0.06 -0.03 0.00 0.04 -0.02 0.01 0.03 -0.01 3 C -0.05 -0.06 0.03 -0.00 -0.04 -0.02 0.01 0.03 0.01 4 C 0.04 0.03 0.04 0.09 0.10 -0.01 -0.06 -0.07 0.04 5 H -0.17 -0.24 -0.20 0.37 0.39 0.37 0.23 0.22 0.20 6 H 0.27 0.19 0.11 0.08 0.04 0.13 0.38 0.29 0.35 7 H -0.05 0.47 0.13 0.07 -0.10 -0.12 0.02 -0.00 -0.03 8 H -0.05 0.47 -0.13 -0.07 0.10 -0.12 0.02 -0.00 0.03 9 H -0.17 -0.24 0.20 -0.37 -0.39 0.37 0.23 0.22 -0.20 10 H 0.27 0.19 -0.11 -0.08 -0.04 0.13 0.38 0.29 -0.35 Vibration 16 17 18 Freq [cm^-1] 1017.0015 1040.3020 1129.6352 Irrep A B A Reduced mass [u] 1.4274 1.3831 1.2156 Force const [mDyne/A] 0.8698 0.8819 0.9140 Turning point v=0 [a0] 0.2880 0.2893 0.2961 RMS dev v=0 [a0 u^1/2] 0.2433 0.2406 0.2308 IR activ [km/mol] 2.8046 4.3225 1.6573 Char temp [K] 1463.2387 1496.7629 1625.2936 ---------------------------------------------------------------------------------- 1 C -0.06 0.07 0.04 -0.08 0.04 0.08 0.05 -0.02 -0.01 2 C -0.02 -0.08 -0.04 0.04 -0.04 -0.01 0.07 -0.01 0.04 3 C 0.02 0.08 -0.04 0.04 -0.04 0.01 -0.07 0.01 0.04 4 C 0.06 -0.07 0.04 -0.08 0.04 -0.08 -0.05 0.02 -0.01 5 H -0.00 -0.24 0.43 -0.03 -0.23 0.42 -0.01 0.04 -0.16 6 H 0.15 -0.05 -0.34 0.17 -0.01 -0.21 0.02 0.04 0.14 7 H 0.21 0.17 -0.16 0.32 0.21 -0.19 0.56 0.17 -0.32 8 H -0.21 -0.17 -0.16 0.32 0.21 0.19 -0.56 -0.17 -0.32 9 H 0.00 0.24 0.43 -0.03 -0.23 -0.42 0.01 -0.04 -0.16 10 H -0.15 0.05 -0.34 0.17 -0.01 0.21 -0.02 -0.04 0.14 Vibration 19 20 21 Freq [cm^-1] 1180.0764 1265.5439 1400.7423 Irrep B A B Reduced mass [u] 1.5219 2.4183 1.6949 Force const [mDyne/A] 1.2487 2.2820 1.9593 Turning point v=0 [a0] 0.2589 0.1983 0.2252 RMS dev v=0 [a0 u^1/2] 0.2259 0.2181 0.2073 IR activ [km/mol] 22.1179 1.7102 1.5956 Char temp [K] 1697.8672 1820.8359 2015.3563 ---------------------------------------------------------------------------------- 1 C 0.05 -0.05 0.10 0.01 0.04 -0.15 0.02 -0.00 -0.05 2 C -0.05 0.04 -0.07 0.07 -0.06 0.18 -0.07 -0.01 0.15 3 C -0.05 0.04 0.07 -0.07 0.06 0.18 -0.07 -0.01 -0.15 4 C 0.05 -0.05 -0.10 -0.01 -0.04 -0.15 0.02 -0.00 0.05 5 H -0.11 -0.02 -0.19 0.20 0.20 -0.00 0.04 0.22 -0.26 6 H -0.17 0.00 0.38 0.13 -0.07 -0.50 0.22 -0.01 -0.25 7 H 0.32 0.07 -0.38 0.01 -0.17 0.23 0.42 -0.01 -0.26 8 H 0.32 0.07 0.38 -0.01 0.17 0.23 0.42 -0.01 0.26 9 H -0.11 -0.02 0.19 -0.20 -0.20 -0.00 0.04 0.22 0.26 10 H -0.17 0.00 -0.38 -0.13 0.07 -0.50 0.22 -0.01 0.25 Vibration 22 23 24 Freq [cm^-1] 1535.0215 1544.0323 1554.5130 Irrep A B A Reduced mass [u] 1.2846 1.4660 3.8906 Force const [mDyne/A] 1.7834 2.0592 5.5393 Turning point v=0 [a0] 0.2471 0.2306 0.1411 RMS dev v=0 [a0 u^1/2] 0.1980 0.1975 0.1968 IR activ [km/mol] 0.5919 9.6244 0.1597 Char temp [K] 2208.5541 2221.5187 2236.5981 ---------------------------------------------------------------------------------- 1 C -0.03 -0.02 0.10 -0.03 -0.03 0.11 -0.05 0.01 0.02 2 C 0.02 0.01 -0.04 0.02 0.01 -0.08 0.35 0.01 -0.09 3 C -0.02 -0.01 -0.04 0.02 0.01 0.08 -0.35 -0.01 -0.09 4 C 0.03 0.02 0.10 -0.03 -0.03 -0.11 0.05 -0.01 0.02 5 H -0.08 0.32 -0.35 -0.09 0.33 -0.33 -0.06 -0.21 0.21 6 H 0.39 -0.05 -0.31 0.37 -0.08 -0.30 0.01 0.09 0.18 7 H -0.03 0.04 0.01 -0.14 0.02 0.06 -0.18 0.10 0.44 8 H 0.03 -0.04 0.01 -0.14 0.02 -0.06 0.18 -0.10 0.44 9 H 0.08 -0.32 -0.35 -0.09 0.33 0.33 0.06 0.21 0.21 10 H -0.39 0.05 -0.31 0.37 -0.08 0.30 -0.01 -0.09 0.18 Vibration 25 26 27 Freq [cm^-1] 3102.7017 3103.2503 3175.1527 Irrep B A B Reduced mass [u] 1.0674 1.0650 1.0857 Force const [mDyne/A] 6.0541 6.0426 6.4490 Turning point v=0 [a0] 0.1907 0.1909 0.1869 RMS dev v=0 [a0 u^1/2] 0.1393 0.1393 0.1377 IR activ [km/mol] 50.1580 28.5601 23.1837 Char temp [K] 4464.0969 4464.8863 4568.3378 ---------------------------------------------------------------------------------- 1 C -0.04 0.01 0.03 -0.04 0.01 0.03 -0.00 -0.00 0.01 2 C 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.04 3 C 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 0.04 4 C -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.00 -0.00 -0.01 5 H 0.54 -0.28 -0.29 0.54 -0.28 -0.29 0.04 -0.02 -0.03 6 H -0.08 0.17 -0.07 -0.08 0.18 -0.08 -0.02 0.06 -0.03 7 H -0.05 0.01 -0.05 -0.04 0.02 -0.04 0.44 -0.15 0.52 8 H -0.05 0.01 0.05 0.04 -0.02 -0.04 0.44 -0.15 -0.52 9 H 0.54 -0.28 0.29 -0.54 0.28 -0.29 0.04 -0.02 0.03 10 H -0.08 0.17 0.07 0.08 -0.18 -0.08 -0.02 0.06 0.03 Vibration 28 29 30 Freq [cm^-1] 3195.6590 3236.4858 3237.1492 Irrep A B A Reduced mass [u] 1.1026 1.1010 1.1018 Force const [mDyne/A] 6.6340 6.7947 6.8026 Turning point v=0 [a0] 0.1849 0.1838 0.1837 RMS dev v=0 [a0 u^1/2] 0.1373 0.1364 0.1364 IR activ [km/mol] 26.1079 7.5853 1.7957 Char temp [K] 4597.8418 4656.5825 4657.5369 ---------------------------------------------------------------------------------- 1 C -0.00 -0.00 0.01 0.03 -0.05 0.02 0.03 -0.06 0.02 2 C -0.04 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 C 0.04 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 C 0.00 0.00 0.01 0.03 -0.05 -0.02 -0.03 0.06 0.02 5 H 0.04 -0.02 -0.02 -0.15 0.07 0.09 -0.15 0.07 0.09 6 H -0.01 0.02 -0.01 -0.21 0.58 -0.28 -0.22 0.58 -0.28 7 H 0.45 -0.15 0.52 -0.03 0.01 -0.04 -0.01 0.01 -0.01 8 H -0.45 0.15 0.52 -0.03 0.01 0.04 0.01 -0.01 -0.01 9 H -0.04 0.02 -0.02 -0.15 0.07 -0.09 0.15 -0.07 0.09 10 H 0.01 -0.02 -0.01 -0.21 0.58 0.28 0.22 -0.58 -0.28 ==> Thermochemistry Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 37.884 [cal/(mol K)] 158.506 [J/(mol K)] 0.06037176 [mEh/K] (mol. weight = 54.0470 [u], P = 101325.00 [Pa]) Rotational S 22.114 [cal/(mol K)] 92.524 [J/(mol K)] 0.03524057 [mEh/K] (symmetry no. = 2) Vibrational S 2.534 [cal/(mol K)] 10.603 [J/(mol K)] 0.00403864 [mEh/K] Total S 62.532 [cal/(mol K)] 261.634 [J/(mol K)] 0.09965096 [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 7.351 [cal/(mol K)] 30.757 [J/(mol K)] 0.01171484 [mEh/K] Total Cv 13.313 [cal/(mol K)] 55.701 [J/(mol K)] 0.02121527 [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 7.351 [cal/(mol K)] 30.757 [J/(mol K)] 0.01171484 [mEh/K] Total Cp 15.300 [cal/(mol K)] 64.015 [J/(mol K)] 0.02438208 [mEh/K] Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] ==> Thermochemistry Energy Analysis <== Raw electronic energy, E_e Total E_e, Electronic energy at well bottom -155.86388143 [Eh] Zero-point vibrational energy, ZPVE = Sum_i omega_i / 2, E_0 = E_e + ZPVE Vibrational ZPVE 52.839 [kcal/mol] 221.077 [kJ/mol] 0.08420378 [Eh] 18480.593 [cm^-1] Correction ZPVE to E_e 52.839 [kcal/mol] 221.077 [kJ/mol] 0.08420378 [Eh] 18480.593 [cm^-1] Total E_0, Enthalpy at 0 [K] -155.77967765 [Eh] *** Absolute enthalpy, not an enthalpy of formation *** Thermal (internal) energy, E (includes ZPVE and finite-temperature corrections) Electronic contrib to E beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational contrib to E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational contrib to E 53.422 [kcal/mol] 223.519 [kJ/mol] 0.08513379 [Eh] Correction E 55.200 [kcal/mol] 230.956 [kJ/mol] 0.08796634 [Eh] Total E, Thermal (internal) energy at 298.15 [K] -155.77591509 [Eh] Enthalpy, H_trans = E_trans + k_B * T = E_trans + P * V Electronic contrib to H beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational contrib to H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational contrib to H 53.422 [kcal/mol] 223.519 [kJ/mol] 0.08513379 [Eh] Correction H 55.792 [kcal/mol] 233.435 [kJ/mol] 0.08891052 [Eh] Total H, Enthalpy at 298.15 [K] -155.77497090 [Eh] *** Absolute enthalpy, not an enthalpy of formation *** Gibbs free energy, G = H - T * S Electronic contrib to G beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to G -9.814 [kcal/mol] -41.061 [kJ/mol] -0.01563938 [Eh] Rotational contrib to G -5.704 [kcal/mol] -23.868 [kJ/mol] -0.00909070 [Eh] Vibrational contrib to G 52.667 [kcal/mol] 220.357 [kJ/mol] 0.08392967 [Eh] Correction G 37.148 [kcal/mol] 155.429 [kJ/mol] 0.05919959 [Eh] Total G, Gibbs energy at 298.15 [K] -155.80468184 [Eh] *** Absolute Gibbs energy, not a free energy of formation *** ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 1.96605048 0.48181398 -1.22392815 6.000000 12.000000 1.30313828 0.00000000 1.33792864 6.000000 12.000000 -1.30313828 -0.00000000 1.33792864 6.000000 12.000000 -1.96605048 -0.48181398 -1.22392815 1.000000 1.007825 3.63525658 -0.35044650 -2.12433202 1.000000 1.007825 1.34382934 2.22988067 -2.09558989 1.000000 1.007825 2.61100419 -0.45082745 2.86253754 1.000000 1.007825 -2.61100419 0.45082745 2.86253754 1.000000 1.007825 -3.63525658 0.35044650 -2.12433202 1.000000 1.007825 -1.34382934 -2.22988067 -2.09558989 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.689741 1.423350 R(1,5) = 2.071143 1.096002 R(1,6) = 2.050046 1.084838 R(2,3) = 2.606277 1.379182 R(2,7) = 2.058687 1.089410 R(3,4) = 2.689741 1.423350 R(3,8) = 2.058687 1.089410 R(4,9) = 2.071143 1.096002 R(4,10) = 2.050046 1.084838 B(1,2,3) = 1.819822 104.268101 B(1,2,7) = 2.199401 126.016384 B(2,1,5) = 2.142086 122.732473 B(2,1,6) = 2.074777 118.875943 B(2,3,4) = 1.819822 104.268101 B(2,3,8) = 2.259182 129.441599 B(3,2,7) = 2.259182 129.441599 B(3,4,9) = 2.142086 122.732473 B(3,4,10) = 2.074777 118.875943 B(4,3,8) = 2.199401 126.016384 B(5,1,6) = 1.984946 113.729014 B(9,4,10) = 1.984946 113.729014 D(1,2,3,4) = 0.371801 21.302644 D(1,2,3,8) = -2.668184 -152.875709 D(2,3,4,9) = -2.541180 -145.598903 D(2,3,4,10) = 1.049636 60.139706 D(3,2,1,5) = -2.541180 -145.598903 D(3,2,1,6) = 1.049636 60.139706 D(4,3,2,7) = -2.668184 -152.875709 D(5,1,2,7) = 0.503415 28.843554 D(6,1,2,7) = -2.188954 -125.417836 D(7,2,3,8) = 0.575015 32.945938 D(8,3,4,9) = 0.503415 28.843554 D(8,3,4,10) = -2.188954 -125.417836 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,2) 1.42335 -0.00034 -0.00253 1.42082 R(1,5) 1.09600 -0.00000 -0.00021 1.09579 R(1,6) 1.08484 0.00003 -0.00017 1.08466 R(2,3) 1.37918 -0.00011 0.00196 1.38114 R(2,7) 1.08941 0.00000 0.00001 1.08942 R(3,4) 1.42335 -0.00034 -0.00253 1.42082 R(3,8) 1.08941 0.00000 0.00001 1.08942 R(4,9) 1.09600 -0.00000 -0.00021 1.09579 R(4,10) 1.08484 0.00003 -0.00017 1.08466 B(1,2,3) 104.26810 -0.00000 0.19726 104.46536 B(1,2,7) 126.01638 0.00000 -0.11840 125.89799 B(2,1,5) 122.73247 0.00000 0.05684 122.78932 B(2,1,6) 118.87594 -0.00000 0.12189 118.99783 B(2,3,4) 104.26810 -0.00000 0.19726 104.46536 B(2,3,8) 129.44160 0.00000 -0.09964 129.34196 B(3,2,7) 129.44160 0.00000 -0.09964 129.34196 B(3,4,9) 122.73247 0.00000 0.05684 122.78932 B(3,4,10) 118.87594 -0.00000 0.12189 118.99783 B(4,3,8) 126.01638 0.00000 -0.11840 125.89799 B(5,1,6) 113.72901 -0.00000 0.10016 113.82918 B(9,4,10) 113.72901 -0.00000 0.10016 113.82918 D(1,2,3,4) 21.30264 0.00000 0.22042 21.52306 D(1,2,3,8) -152.87571 0.00000 0.43982 -152.43589 D(2,3,4,9) -145.59890 -0.00000 -0.39252 -145.99142 D(2,3,4,10) 60.13971 0.00000 -1.15930 58.98041 D(3,2,1,5) -145.59890 -0.00000 -0.39252 -145.99142 D(3,2,1,6) 60.13971 0.00000 -1.15930 58.98041 D(4,3,2,7) -152.87571 0.00000 0.43982 -152.43589 D(5,1,2,7) 28.84355 -0.00000 -0.60148 28.24207 D(6,1,2,7) -125.41784 0.00000 -1.36827 -126.78610 D(7,2,3,8) 32.94594 0.00000 0.65922 33.60516 D(8,3,4,9) 28.84355 -0.00000 -0.60148 28.24207 D(8,3,4,10) -125.41784 0.00000 -1.36827 -126.78610 ------------------------------------------------------------------------------- --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,2) 1.42082 -0.00034 -0.00253 1.41829 R(1,5) 1.09579 -0.00000 -0.00021 1.09558 R(1,6) 1.08466 0.00003 -0.00017 1.08449 R(2,3) 1.38114 -0.00011 0.00196 1.38310 R(2,7) 1.08942 0.00000 0.00001 1.08943 R(3,4) 1.42082 -0.00034 -0.00253 1.41829 R(3,8) 1.08942 0.00000 0.00001 1.08943 R(4,9) 1.09579 -0.00000 -0.00021 1.09558 R(4,10) 1.08466 0.00003 -0.00017 1.08449 B(1,2,3) 104.46536 -0.00000 0.19702 104.66238 B(1,2,7) 125.89799 0.00000 -0.11864 125.77934 B(2,1,5) 122.78932 0.00000 0.05402 122.84333 B(2,1,6) 118.99783 -0.00000 0.11904 119.11687 B(2,3,4) 104.46536 -0.00000 0.19702 104.66238 B(2,3,8) 129.34196 0.00000 -0.09988 129.24208 B(3,2,7) 129.34196 0.00000 -0.09988 129.24208 B(3,4,9) 122.78932 0.00000 0.05402 122.84333 B(3,4,10) 118.99783 -0.00000 0.11904 119.11687 B(4,3,8) 125.89799 0.00000 -0.11864 125.77934 B(5,1,6) 113.82918 -0.00000 0.09710 113.92628 B(9,4,10) 113.82918 -0.00000 0.09710 113.92628 D(1,2,3,4) 21.52306 0.00000 0.22042 21.74348 D(1,2,3,8) -152.43589 0.00000 0.43982 -151.99607 D(2,3,4,9) -145.99142 -0.00000 -0.39203 -146.38345 D(2,3,4,10) 58.98041 0.00000 -1.15981 57.82060 D(3,2,1,5) -145.99142 -0.00000 -0.39203 -146.38345 D(3,2,1,6) 58.98041 0.00000 -1.15981 57.82060 D(4,3,2,7) -152.43589 0.00000 0.43982 -151.99607 D(5,1,2,7) 28.24207 -0.00000 -0.60097 27.64110 D(6,1,2,7) -126.78610 0.00000 -1.36875 -128.15485 D(7,2,3,8) 33.60516 0.00000 0.65922 34.26437 D(8,3,4,9) 28.24207 -0.00000 -0.60097 27.64110 D(8,3,4,10) -126.78610 0.00000 -1.36875 -128.15485 ------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C 1.0513690229 0.2554603058 -0.6427186206 C 0.6915489204 -0.0021932405 0.7047553932 C -0.6915489204 0.0021932405 0.7047553932 C -1.0513690229 -0.2554603058 -0.6427186206 H 1.9419644761 -0.1759904726 -1.1128050333 H 0.6996747153 1.1644688315 -1.1182575939 H 1.3799261812 -0.2529238607 1.5110554443 H -1.3799261812 0.2529238607 1.5110554443 H -1.9419644761 0.1759904726 -1.1128050333 H -0.6996747153 -1.1644688315 -1.1182575939 Structure for next step: Molecular point group: c2 Full point group: C2 Geometry (in Angstrom), charge = 0, multiplicity = 1: C 1.051369022920 0.255460305768 -0.642718620593 C 0.691548920435 -0.002193240504 0.704755393178 C -0.691548920435 0.002193240504 0.704755393178 C -1.051369022920 -0.255460305768 -0.642718620593 H 1.941964476134 -0.175990472640 -1.112805033303 H 0.699674715302 1.164468831519 -1.118257593923 H 1.379926181173 -0.252923860735 1.511055444328 H -1.379926181173 0.252923860735 1.511055444328 H -1.941964476134 0.175990472640 -1.112805033303 H -0.699674715302 -1.164468831519 -1.118257593923 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:04:59 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.051369022920 0.255460305768 -0.642718620593 12.000000000000 C 0.691548920435 -0.002193240504 0.704755393178 12.000000000000 C -0.691548920435 0.002193240504 0.704755393178 12.000000000000 C -1.051369022920 -0.255460305768 -0.642718620593 12.000000000000 H 1.941964476134 -0.175990472640 -1.112805033303 1.007825032230 H 0.699674715302 1.164468831519 -1.118257593923 1.007825032230 H 1.379926181173 -0.252923860735 1.511055444328 1.007825032230 H -1.379926181173 0.252923860735 1.511055444328 1.007825032230 H -1.941964476134 0.175990472640 -1.112805033303 1.007825032230 H -0.699674715302 -1.164468831519 -1.118257593923 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04525 B = 9201.40031 C = 6101.22365 [MHz] Nuclear repulsion = 109.606935512891511 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs Reading orbitals from file /tmp/cyclobutene_opening_IRC_10.default.50071.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8700899122E-04. Reciprocal condition number of the overlap matrix is 2.2656604588E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 44 44 8 8 8 0 B 44 44 7 7 7 0 ------------------------------------------------------- Total 88 88 15 15 15 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -155.86527072569308 -1.55865e+02 5.30320e-04 @DF-RKS iter 1: -155.86406218843391 1.20854e-03 1.04625e-04 DIIS/ADIIS @DF-RKS iter 2: -155.86405815060544 4.03783e-06 1.46502e-04 DIIS/ADIIS @DF-RKS iter 3: -155.86410475374441 -4.66031e-05 2.37079e-05 DIIS @DF-RKS iter 4: -155.86410616149286 -1.40775e-06 3.69563e-06 DIIS @DF-RKS iter 5: -155.86410630045594 -1.38963e-07 8.45693e-07 DIIS @DF-RKS iter 6: -155.86410630193600 -1.48006e-09 3.83044e-07 DIIS @DF-RKS iter 7: -155.86410630225282 -3.16817e-10 7.51304e-08 DIIS @DF-RKS iter 8: -155.86410630226641 -1.35856e-11 4.62214e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748607 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193970 1B -10.193962 2A -10.180355 2B -10.179745 3A -0.839471 3B -0.693656 4A -0.633156 4B -0.536138 5A -0.496275 5B -0.440547 6A -0.424547 6B -0.379496 7A -0.370866 7B -0.250080 8A -0.247151 Virtual: 8B -0.034114 9A 0.006033 10A 0.031698 11A 0.038127 9B 0.047001 10B 0.056985 11B 0.074280 12A 0.083712 13A 0.099945 14A 0.101611 12B 0.102287 15A 0.124790 13B 0.139724 16A 0.153131 14B 0.153613 15B 0.173264 17A 0.179583 16B 0.179868 18A 0.221779 17B 0.241258 18B 0.264249 19A 0.275388 19B 0.283968 20A 0.305678 21A 0.319070 20B 0.362890 21B 0.436477 22A 0.597602 22B 0.670496 23A 0.688859 23B 0.696324 24A 0.706950 24B 0.735249 25A 0.739723 25B 0.743085 26A 0.760584 26B 0.844139 27A 0.867836 27B 0.887691 28A 0.940860 29A 0.980967 28B 0.985606 29B 1.037505 30A 1.062063 30B 1.097826 31A 1.110382 31B 1.136293 32A 1.167933 32B 1.261225 33A 1.474473 33B 1.495681 34A 1.737967 34B 1.774269 35A 1.851729 35B 1.879171 36A 1.937805 36B 2.036830 37B 2.057415 37A 2.059087 38A 2.149707 38B 2.158764 39A 2.205895 39B 2.404435 40A 2.471636 41A 2.526841 40B 2.570237 42A 2.660693 41B 2.832083 42B 2.919837 43B 4.212121 43A 4.228283 44A 4.296846 44B 4.466395 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410630226641 => Energetics <= Nuclear Repulsion Energy = 109.6069355128915106 One-Electron Energy = -425.0613781353673630 Two-Electron Energy = 178.8110272384961377 DFT Exchange-Correlation Energy = -19.2206909182866639 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641063022664071 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2078210 -1.3144426 -0.1066217 Magnitude : 0.1066217 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:03 2024 Module time: user time = 9.47 seconds = 0.16 minutes system time = 0.84 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2997.54 seconds = 49.96 minutes system time = 136.21 seconds = 2.27 minutes total time = 3430 seconds = 57.17 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:03 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.051369022920 0.255460305768 -0.642718620593 12.000000000000 C 0.691548920435 -0.002193240504 0.704755393178 12.000000000000 C -0.691548920435 0.002193240504 0.704755393178 12.000000000000 C -1.051369022920 -0.255460305768 -0.642718620593 12.000000000000 H 1.941964476134 -0.175990472640 -1.112805033303 1.007825032230 H 0.699674715302 1.164468831519 -1.118257593923 1.007825032230 H 1.379926181173 -0.252923860735 1.511055444328 1.007825032230 H -1.379926181173 0.252923860735 1.511055444328 1.007825032230 H -1.941964476134 0.175990472640 -1.112805033303 1.007825032230 H -0.699674715302 -1.164468831519 -1.118257593923 1.007825032230 Nuclear repulsion = 109.606935512891511 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004762949112 -0.000889971582 -0.001963088504 2 -0.001028881004 0.000538123536 0.001838298209 3 0.001028881004 -0.000538123536 0.001838298209 4 0.004762949112 0.000889971582 -0.001963088504 5 -0.000709312764 -0.000490398806 -0.000413016345 6 0.000508103664 0.000532158032 0.000380305592 7 0.000058774210 0.000457115786 0.000161686725 8 -0.000058774210 -0.000457115786 0.000161686725 9 0.000709312764 0.000490398806 -0.000413016345 10 -0.000508103664 -0.000532158032 0.000380305592 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:03 2024 Module time: user time = 3.42 seconds = 0.06 minutes system time = 0.12 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3000.97 seconds = 50.02 minutes system time = 136.33 seconds = 2.27 minutes total time = 3430 seconds = 57.17 minutes ---------------------------------------------------------- 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 10. Number of irreps is 2. Number of SALCs is 24. Translations projected? 1. Rotations projected? 1. Index of SALCs per irrep: 1 : 0 1 2 3 4 5 6 7 8 9 10 11 12 2 : 13 14 15 16 17 18 19 20 21 22 23 Number of SALCs per irrep: Irrep 1: 13 Irrep 2: 11 Number of geometries (including reference) is 38. Number of displacements per irrep: Irrep 1: 26 Irrep 2: 11 38 displacements needed ... //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Computations // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3068380619783184, -0.0041446238801200515, 1.3317946785452168, -1.3068380619783184, 0.0041446238801200515, 1.3317946785452168, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.669781005260506, -0.33257379397952347, -2.102896743974262, 1.32219358882871, 2.200527173202074, -2.113200590228657, 2.6076825557652312, -0.4779568273835063, 2.8554809501626437, -2.6076825557652312, 0.4779568273835063, 2.8554809501626437, -3.669781005260506, 0.33257379397952347, -2.102896743974262, -1.32219358882871, -2.200527173202074, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:04 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.113200590229 1.007825032230 H 2.607682555765 -0.477956827384 2.855480950163 1.007825032230 H -2.607682555765 0.477956827384 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04525 B = 9201.40031 C = 6101.22365 [MHz] Nuclear repulsion = 109.606935512891511 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216046 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8700899122E-04. Reciprocal condition number of the overlap matrix is 2.2656604588E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23641125167313 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43844065421695 -2.02029e-01 1.39682e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07210048869143 3.66340e-01 1.87513e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225984473896 -7.90159e-01 9.74154e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197254407875 2.87301e-04 1.01945e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399905964743 -2.02652e-03 2.23579e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410509592352 -1.06036e-04 2.24002e-05 DIIS @DF-RKS iter 7: -155.86410628491902 -1.18900e-06 2.33462e-06 DIIS @DF-RKS iter 8: -155.86410630171298 -1.67940e-08 3.66472e-07 DIIS @DF-RKS iter 9: -155.86410630231802 -6.05041e-10 5.36989e-08 DIIS @DF-RKS iter 10: -155.86410630233999 -2.19700e-11 1.22902e-08 DIIS @DF-RKS iter 11: -155.86410630234056 -5.68434e-13 1.51738e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748607 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193970 1B -10.193962 2A -10.180355 2B -10.179745 3A -0.839471 3B -0.693656 4A -0.633156 4B -0.536138 5A -0.496275 5B -0.440547 6A -0.424547 6B -0.379496 7A -0.370866 7B -0.250080 8A -0.247151 Virtual: 8B -0.034114 9A 0.006033 10A 0.031698 11A 0.038127 9B 0.047001 10B 0.056985 11B 0.074280 12A 0.083712 13A 0.099945 14A 0.101611 12B 0.102287 15A 0.124790 13B 0.139724 16A 0.153131 14B 0.153613 15B 0.173263 17A 0.179583 16B 0.179868 18A 0.221779 17B 0.241258 18B 0.264249 19A 0.275388 19B 0.283968 20A 0.305678 21A 0.319070 20B 0.362890 21B 0.436477 22A 0.597602 22B 0.670496 23A 0.688859 23B 0.696324 24A 0.706950 24B 0.735249 25A 0.739723 25B 0.743085 26A 0.760584 26B 0.844139 27A 0.867836 27B 0.887691 28A 0.940860 29A 0.980967 28B 0.985606 29B 1.037505 30A 1.062063 30B 1.097826 31A 1.110382 31B 1.136293 32A 1.167933 32B 1.261225 33A 1.474473 33B 1.495681 34A 1.737967 34B 1.774269 35A 1.851729 35B 1.879171 36A 1.937805 36B 2.036830 37B 2.057415 37A 2.059087 38A 2.149707 38B 2.158764 39A 2.205895 39B 2.404435 40A 2.471636 41A 2.526841 40B 2.570237 42A 2.660693 41B 2.832083 42B 2.919837 43B 4.212121 43A 4.228283 44A 4.296846 44B 4.466395 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410630234056 => Energetics <= Nuclear Repulsion Energy = 109.6069355128915106 One-Electron Energy = -425.0613773740747661 Two-Electron Energy = 178.8110264165490548 DFT Exchange-Correlation Energy = -19.2206908577063942 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641063023405593 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2078206 -1.3144426 -0.1066221 Magnitude : 0.1066221 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:07 2024 Module time: user time = 10.97 seconds = 0.18 minutes system time = 0.67 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3012.74 seconds = 50.21 minutes system time = 137.04 seconds = 2.28 minutes total time = 3434 seconds = 57.23 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:07 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.113200590229 1.007825032230 H 2.607682555765 -0.477956827384 2.855480950163 1.007825032230 H -2.607682555765 0.477956827384 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.113200590229 1.007825032230 Nuclear repulsion = 109.606935512891511 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216046 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004762931473 -0.000889899465 -0.001963094278 2 -0.001028977676 0.000538017675 0.001838361264 3 0.001028977676 -0.000538017675 0.001838361264 4 0.004762931473 0.000889899465 -0.001963094278 5 -0.000709372997 -0.000490367767 -0.000412982552 6 0.000508148676 0.000532082829 0.000380335140 7 0.000058656424 0.000457148020 0.000161566102 8 -0.000058656424 -0.000457148020 0.000161566102 9 0.000709372997 0.000490367767 -0.000412982552 10 -0.000508148676 -0.000532082829 0.000380335140 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:08 2024 Module time: user time = 2.46 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3015.21 seconds = 50.25 minutes system time = 137.11 seconds = 2.29 minutes total time = 3435 seconds = 57.25 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:04.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.985793546852603, 0.4826284867035491, -1.214562168653515, 1.3068378084629444, -0.00422455961123088, 1.3317946785452168, -1.3068378084629444, 0.00422455961123088, 1.3317946785452168, -1.985793546852603, -0.4826284867035491, -1.214562168653515, 3.669760662625758, -0.33279826450590844, -2.102896743974262, 1.3223281890929177, 2.2004462982151356, -2.113200590228657, 2.607653320445609, -0.47811633223545746, 2.8554809501626437, -2.607653320445609, 0.47811633223545746, 2.8554809501626437, -3.669760662625758, 0.33279826450590844, -2.102896743974262, -1.3223281890929177, -2.2004462982151356, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:08 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.985793546853 0.482628486704 -1.214562168654 12.000000000000 C 1.306837808463 -0.004224559611 1.331794678545 12.000000000000 C -1.306837808463 0.004224559611 1.331794678545 12.000000000000 C -1.985793546853 -0.482628486704 -1.214562168654 12.000000000000 H 3.669760662626 -0.332798264506 -2.102896743974 1.007825032230 H 1.322328189093 2.200446298215 -2.113200590229 1.007825032230 H 2.607653320446 -0.478116332235 2.855480950163 1.007825032230 H -2.607653320446 0.478116332235 2.855480950163 1.007825032230 H -3.669760662626 0.332798264506 -2.102896743974 1.007825032230 H -1.322328189093 -2.200446298215 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48166 B = 0.30708 C = 0.20358 [cm^-1] Rotational constants: A = 14439.88491 B = 9206.03418 C = 6103.28932 [MHz] Nuclear repulsion = 109.616859035294937 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216046 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8692697197E-04. Reciprocal condition number of the overlap matrix is 2.2645021513E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23692903325531 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43821083819361 -2.01282e-01 1.39721e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07108654930087 3.67124e-01 1.87634e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225724442383 -7.91171e-01 9.72324e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197486299642 2.82381e-04 1.01656e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86398865748464 -2.01379e-03 2.23772e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86409486055010 -1.06203e-04 2.24184e-05 DIIS @DF-RKS iter 7: -155.86409605136123 -1.19081e-06 2.33096e-06 DIIS @DF-RKS iter 8: -155.86409606810892 -1.67477e-08 3.66617e-07 DIIS @DF-RKS iter 9: -155.86409606871362 -6.04700e-10 5.36710e-08 DIIS @DF-RKS iter 10: -155.86409606873565 -2.20268e-11 1.22568e-08 DIIS @DF-RKS iter 11: -155.86409606873625 -5.96856e-13 1.51669e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999747455 ; deviation = -2.525e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193983 1B -10.193974 2A -10.180333 2B -10.179723 3A -0.839565 3B -0.693626 4A -0.633149 4B -0.536129 5A -0.496277 5B -0.440499 6A -0.424594 6B -0.379541 7A -0.370755 7B -0.250039 8A -0.247247 Virtual: 8B -0.033989 9A 0.006011 10A 0.031687 11A 0.038127 9B 0.047006 10B 0.056986 11B 0.074280 12A 0.083697 13A 0.099936 14A 0.101622 12B 0.102286 15A 0.124783 13B 0.139724 16A 0.153126 14B 0.153620 15B 0.173248 17A 0.179585 16B 0.179866 18A 0.221732 17B 0.241211 18B 0.264290 19A 0.275432 19B 0.283980 20A 0.305748 21A 0.319005 20B 0.362868 21B 0.436500 22A 0.597561 22B 0.670436 23A 0.688973 23B 0.696379 24A 0.706893 24B 0.735256 25A 0.739697 25B 0.743104 26A 0.760675 26B 0.844113 27A 0.867915 27B 0.887675 28A 0.941023 29A 0.980735 28B 0.985623 29B 1.037485 30A 1.062148 30B 1.097820 31A 1.110554 31B 1.136274 32A 1.167950 32B 1.261273 33A 1.474268 33B 1.495614 34A 1.738032 34B 1.774362 35A 1.851721 35B 1.878935 36A 1.937839 36B 2.037175 37B 2.057585 37A 2.059032 38A 2.149697 38B 2.159094 39A 2.205999 39B 2.404681 40A 2.471815 41A 2.526866 40B 2.570257 42A 2.660754 41B 2.832138 42B 2.919851 43B 4.212282 43A 4.228170 44A 4.296831 44B 4.466408 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86409606873625 => Energetics <= Nuclear Repulsion Energy = 109.6168590352949366 One-Electron Energy = -425.0811282999939067 Two-Electron Energy = 178.8209247685329046 DFT Exchange-Correlation Energy = -19.2207515725701974 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8640960687362451 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2080508 -1.3144426 -0.1063918 Magnitude : 0.1063918 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:11 2024 Module time: user time = 9.22 seconds = 0.15 minutes system time = 0.50 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3024.67 seconds = 50.41 minutes system time = 137.62 seconds = 2.29 minutes total time = 3438 seconds = 57.30 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:11 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.985793546853 0.482628486704 -1.214562168654 12.000000000000 C 1.306837808463 -0.004224559611 1.331794678545 12.000000000000 C -1.306837808463 0.004224559611 1.331794678545 12.000000000000 C -1.985793546853 -0.482628486704 -1.214562168654 12.000000000000 H 3.669760662626 -0.332798264506 -2.102896743974 1.007825032230 H 1.322328189093 2.200446298215 -2.113200590229 1.007825032230 H 2.607653320446 -0.478116332235 2.855480950163 1.007825032230 H -2.607653320446 0.478116332235 2.855480950163 1.007825032230 H -3.669760662626 0.332798264506 -2.102896743974 1.007825032230 H -1.322328189093 -2.200446298215 -2.113200590229 1.007825032230 Nuclear repulsion = 109.616859035294937 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216046 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005108949566 -0.000696481301 -0.001749483086 2 -0.000928236670 0.000517256362 0.001675060692 3 0.000928236670 -0.000517256362 0.001675060692 4 0.005108949566 0.000696481301 -0.001749483086 5 -0.000463668363 -0.000572245039 -0.000494135778 6 0.000546464964 0.000403721556 0.000400164707 7 0.000045261587 0.000439703531 0.000172601412 8 -0.000045261587 -0.000439703531 0.000172601412 9 0.000463668363 0.000572245039 -0.000494135778 10 -0.000546464964 -0.000403721556 0.000400164707 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:11 2024 Module time: user time = 2.45 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3027.12 seconds = 50.45 minutes system time = 137.70 seconds = 2.29 minutes total time = 3438 seconds = 57.30 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.23 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9878054733669541, 0.4828715409518634, -1.214562168653515, 1.3068383154936924, -0.004064688149009061, 1.3317946785452168, -1.3068383154936924, 0.004064688149009061, 1.3317946785452168, -1.9878054733669541, -0.4828715409518634, -1.214562168653515, 3.6698013478952545, -0.33234932345313817, -2.102896743974262, 1.3220589885645018, 2.2006080481890127, -2.113200590228657, 2.6077117910848533, -0.4777973225315549, 2.8554809501626437, -2.6077117910848533, 0.4777973225315549, 2.8554809501626437, -3.6698013478952545, 0.33234932345313817, -2.102896743974262, -1.3220589885645018, -2.2006080481890127, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:11 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.987805473367 0.482871540952 -1.214562168654 12.000000000000 C 1.306838315494 -0.004064688149 1.331794678545 12.000000000000 C -1.306838315494 0.004064688149 1.331794678545 12.000000000000 C -1.987805473367 -0.482871540952 -1.214562168654 12.000000000000 H 3.669801347895 -0.332349323453 -2.102896743974 1.007825032230 H 1.322058988565 2.200608048189 -2.113200590229 1.007825032230 H 2.607711791085 -0.477797322532 2.855480950163 1.007825032230 H -2.607711791085 0.477797322532 2.855480950163 1.007825032230 H -3.669801347895 0.332349323453 -2.102896743974 1.007825032230 H -1.322058988565 -2.200608048189 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48167 B = 0.30677 C = 0.20345 [cm^-1] Rotational constants: A = 14440.20561 B = 9196.76876 C = 6099.15835 [MHz] Nuclear repulsion = 109.597014404389682 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1642 Max Points = 255 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8709113823E-04. Reciprocal condition number of the overlap matrix is 2.2668205409E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23589332785667 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43866939196062 -2.02776e-01 1.39643e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07311138215465 3.65558e-01 1.87392e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226168205087 -7.89150e-01 9.75992e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196945947646 2.92223e-04 1.02235e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86400874672773 -2.03929e-03 2.23385e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86411461530511 -1.05869e-04 2.23820e-05 DIIS @DF-RKS iter 7: -155.86411580249390 -1.18719e-06 2.33829e-06 DIIS @DF-RKS iter 8: -155.86411581933402 -1.68401e-08 3.66328e-07 DIIS @DF-RKS iter 9: -155.86411581993937 -6.05354e-10 5.37269e-08 DIIS @DF-RKS iter 10: -155.86411581996146 -2.20837e-11 1.23239e-08 DIIS @DF-RKS iter 11: -155.86411581996214 -6.82121e-13 1.51806e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999749762 ; deviation = -2.502e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193958 1B -10.193949 2A -10.180377 2B -10.179767 3A -0.839376 3B -0.693687 4A -0.633164 4B -0.536146 5A -0.496273 5B -0.440595 6A -0.424500 6B -0.379451 7A -0.370977 7B -0.250122 8A -0.247055 Virtual: 8B -0.034240 9A 0.006055 10A 0.031710 11A 0.038127 9B 0.046997 10B 0.056984 11B 0.074280 12A 0.083727 13A 0.099955 14A 0.101600 12B 0.102289 15A 0.124797 13B 0.139723 16A 0.153135 14B 0.153605 15B 0.173279 17A 0.179581 16B 0.179870 18A 0.221826 17B 0.241304 18B 0.264208 19A 0.275344 19B 0.283957 20A 0.305607 21A 0.319135 20B 0.362912 21B 0.436455 22A 0.597644 22B 0.670555 23A 0.688746 23B 0.696268 24A 0.707008 24B 0.735242 25A 0.739749 25B 0.743066 26A 0.760492 26B 0.844165 27A 0.867757 27B 0.887708 28A 0.940697 29A 0.981197 28B 0.985588 29B 1.037525 30A 1.061979 30B 1.097832 31A 1.110211 31B 1.136313 32A 1.167917 32B 1.261177 33A 1.474679 33B 1.495748 34A 1.737900 34B 1.774174 35A 1.851739 35B 1.879407 36A 1.937770 36B 2.036469 37B 2.057259 37A 2.059143 38A 2.149715 38B 2.158436 39A 2.205791 39B 2.404189 40A 2.471456 41A 2.526817 40B 2.570216 42A 2.660632 41B 2.832028 42B 2.919823 43B 4.211960 43A 4.228394 44A 4.296861 44B 4.466381 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86411581996214 => Energetics <= Nuclear Repulsion Energy = 109.5970144043896823 One-Electron Energy = -425.0416281555677074 Two-Electron Energy = 178.8011280657957514 DFT Exchange-Correlation Energy = -19.2206301345798245 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641158199621373 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2075915 -1.3144426 -0.1068511 Magnitude : 0.1068511 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:14 2024 Module time: user time = 9.06 seconds = 0.15 minutes system time = 0.50 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3036.42 seconds = 50.61 minutes system time = 138.20 seconds = 2.30 minutes total time = 3441 seconds = 57.35 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:14 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.987805473367 0.482871540952 -1.214562168654 12.000000000000 C 1.306838315494 -0.004064688149 1.331794678545 12.000000000000 C -1.306838315494 0.004064688149 1.331794678545 12.000000000000 C -1.987805473367 -0.482871540952 -1.214562168654 12.000000000000 H 3.669801347895 -0.332349323453 -2.102896743974 1.007825032230 H 1.322058988565 2.200608048189 -2.113200590229 1.007825032230 H 2.607711791085 -0.477797322532 2.855480950163 1.007825032230 H -2.607711791085 0.477797322532 2.855480950163 1.007825032230 H -3.669801347895 0.332349323453 -2.102896743974 1.007825032230 H -1.322058988565 -2.200608048189 -2.113200590229 1.007825032230 Nuclear repulsion = 109.597014404389682 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1642 Max Points = 255 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004415995683 -0.001084028884 -0.002176933054 2 -0.001129479662 0.000559149786 0.002001404659 3 0.001129479662 -0.000559149786 0.002001404659 4 0.004415995683 0.001084028884 -0.002176933054 5 -0.000955274058 -0.000408273526 -0.000331576766 6 0.000469413030 0.000660812522 0.000360312503 7 0.000072459655 0.000474439775 0.000150956217 8 -0.000072459655 -0.000474439775 0.000150956217 9 0.000955274058 0.000408273526 -0.000331576766 10 -0.000469413030 -0.000660812522 0.000360312503 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:14 2024 Module time: user time = 2.41 seconds = 0.04 minutes system time = 0.06 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3038.83 seconds = 50.65 minutes system time = 138.26 seconds = 2.30 minutes total time = 3441 seconds = 57.35 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.13 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4820263012741614, -1.214562168653515, 1.3068395548297655, -0.003673914076697948, 1.3317946785452168, -1.3068395548297655, 0.003673914076697948, 1.3317946785452168, -1.9867995101097786, -0.4820263012741614, -1.214562168653515, 3.6699007949649403, -0.3312519761155922, -2.102896743974262, 1.3214009812798029, 2.2010034139103842, -2.113200590228657, 2.6078547109624264, -0.47701756659908023, 2.8554809501626437, -2.6078547109624264, 0.47701756659908023, 2.8554809501626437, -3.6699007949649403, 0.3312519761155922, -2.102896743974262, -1.3214009812798029, -2.2010034139103842, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:14 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482026301274 -1.214562168654 12.000000000000 C 1.306839554830 -0.003673914077 1.331794678545 12.000000000000 C -1.306839554830 0.003673914077 1.331794678545 12.000000000000 C -1.986799510110 -0.482026301274 -1.214562168654 12.000000000000 H 3.669900794965 -0.331251976116 -2.102896743974 1.007825032230 H 1.321400981280 2.201003413910 -2.113200590229 1.007825032230 H 2.607854710962 -0.477017566599 2.855480950163 1.007825032230 H -2.607854710962 0.477017566599 2.855480950163 1.007825032230 H -3.669900794965 0.331251976116 -2.102896743974 1.007825032230 H -1.321400981280 -2.201003413910 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48172 B = 0.30695 C = 0.20352 [cm^-1] Rotational constants: A = 14441.63905 B = 9202.18593 C = 6101.28453 [MHz] Nuclear repulsion = 109.608958055244287 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216044 Total Blocks = 1644 Max Points = 255 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8700408156E-04. Reciprocal condition number of the overlap matrix is 2.2656351045E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23658199904935 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43832667906074 -2.01745e-01 1.39701e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07179757955140 3.66529e-01 1.87549e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225794018364 -7.90460e-01 9.74126e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196987972664 2.88060e-04 1.01963e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399708494847 -2.02721e-03 2.23601e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410314121559 -1.06056e-04 2.24057e-05 DIIS @DF-RKS iter 7: -155.86410433088361 -1.18967e-06 2.33500e-06 DIIS @DF-RKS iter 8: -155.86410434768686 -1.68033e-08 3.66538e-07 DIIS @DF-RKS iter 9: -155.86410434829259 -6.05723e-10 5.37431e-08 DIIS @DF-RKS iter 10: -155.86410434831450 -2.19131e-11 1.22748e-08 DIIS @DF-RKS iter 11: -155.86410434831515 -6.53699e-13 1.51657e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748805 ; deviation = -2.512e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193978 1B -10.193970 2A -10.180341 2B -10.179731 3A -0.839486 3B -0.693669 4A -0.633130 4B -0.536086 5A -0.496335 5B -0.440534 6A -0.424437 6B -0.379445 7A -0.370901 7B -0.250108 8A -0.247141 Virtual: 8B -0.034131 9A 0.006052 10A 0.031711 11A 0.038133 9B 0.047001 10B 0.056982 11B 0.074265 12A 0.083711 13A 0.099935 14A 0.101602 12B 0.102305 15A 0.124790 13B 0.139727 16A 0.153125 14B 0.153661 15B 0.173313 17A 0.179552 16B 0.179895 18A 0.221797 17B 0.241300 18B 0.264187 19A 0.275349 19B 0.283919 20A 0.305622 21A 0.319153 20B 0.362915 21B 0.436604 22A 0.597595 22B 0.670619 23A 0.688791 23B 0.696327 24A 0.707028 24B 0.735327 25A 0.739754 25B 0.743088 26A 0.760558 26B 0.844216 27A 0.867853 27B 0.887660 28A 0.940849 29A 0.981138 28B 0.985362 29B 1.037405 30A 1.061948 30B 1.098022 31A 1.110418 31B 1.136371 32A 1.167669 32B 1.261371 33A 1.474229 33B 1.495659 34A 1.738129 34B 1.774528 35A 1.851910 35B 1.879381 36A 1.937857 36B 2.036664 37B 2.057685 37A 2.059210 38A 2.149443 38B 2.158781 39A 2.206152 39B 2.404233 40A 2.471406 41A 2.526864 40B 2.570337 42A 2.660785 41B 2.832232 42B 2.920111 43B 4.212172 43A 4.228195 44A 4.296809 44B 4.466521 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410434831515 => Energetics <= Nuclear Repulsion Energy = 109.6089580552442868 One-Electron Energy = -425.0657122655617854 Two-Electron Energy = 178.8132852192071596 DFT Exchange-Correlation Energy = -19.2206353572048130 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641043483151520 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2077741 -1.3144426 -0.1066685 Magnitude : 0.1066685 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:17 2024 Module time: user time = 9.04 seconds = 0.15 minutes system time = 0.49 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3048.12 seconds = 50.80 minutes system time = 138.76 seconds = 2.31 minutes total time = 3444 seconds = 57.40 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:17 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482026301274 -1.214562168654 12.000000000000 C 1.306839554830 -0.003673914077 1.331794678545 12.000000000000 C -1.306839554830 0.003673914077 1.331794678545 12.000000000000 C -1.986799510110 -0.482026301274 -1.214562168654 12.000000000000 H 3.669900794965 -0.331251976116 -2.102896743974 1.007825032230 H 1.321400981280 2.201003413910 -2.113200590229 1.007825032230 H 2.607854710962 -0.477017566599 2.855480950163 1.007825032230 H -2.607854710962 0.477017566599 2.855480950163 1.007825032230 H -3.669900794965 0.331251976116 -2.102896743974 1.007825032230 H -1.321400981280 -2.201003413910 -2.113200590229 1.007825032230 Nuclear repulsion = 109.608958055244287 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216044 Total Blocks = 1644 Max Points = 255 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004435743448 -0.001590369994 -0.001799823798 2 -0.001039161707 0.000655641104 0.001774219147 3 0.001039161707 -0.000655641104 0.001774219147 4 0.004435743448 0.001590369994 -0.001799823798 5 -0.000882777187 -0.000339998060 -0.000336356652 6 0.000344864676 0.000914937400 0.000212670560 7 0.000071259983 0.000469717067 0.000153506231 8 -0.000071259983 -0.000469717067 0.000153506231 9 0.000882777187 0.000339998060 -0.000336356652 10 -0.000344864676 -0.000914937400 0.000212670560 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:18 2024 Module time: user time = 3.20 seconds = 0.05 minutes system time = 0.11 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3051.33 seconds = 50.86 minutes system time = 138.87 seconds = 2.31 minutes total time = 3445 seconds = 57.42 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.36 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4834737263812511, -1.214562168653515, 1.3068365691268713, -0.004615333683541995, 1.3317946785452168, -1.3068365691268713, 0.004615333683541995, 1.3317946785452168, -1.9867995101097786, -0.4834737263812511, -1.214562168653515, 3.669661215556072, -0.3338956118434544, -2.102896743974262, 1.3229861963776166, 2.200050932493764, -2.113200590228657, 2.607510400568036, -0.4788960881679321, 2.8554809501626437, -2.607510400568036, 0.4788960881679321, 2.8554809501626437, -3.669661215556072, 0.3338956118434544, -2.102896743974262, -1.3229861963776166, -2.200050932493764, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:18 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.483473726381 -1.214562168654 12.000000000000 C 1.306836569127 -0.004615333684 1.331794678545 12.000000000000 C -1.306836569127 0.004615333684 1.331794678545 12.000000000000 C -1.986799510110 -0.483473726381 -1.214562168654 12.000000000000 H 3.669661215556 -0.333895611843 -2.102896743974 1.007825032230 H 1.322986196378 2.200050932494 -2.113200590229 1.007825032230 H 2.607510400568 -0.478896088168 2.855480950163 1.007825032230 H -2.607510400568 0.478896088168 2.855480950163 1.007825032230 H -3.669661215556 0.333895611843 -2.102896743974 1.007825032230 H -1.322986196378 -2.200050932494 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48161 B = 0.30690 C = 0.20351 [cm^-1] Rotational constants: A = 14438.44655 B = 9200.61248 C = 6101.16267 [MHz] Nuclear repulsion = 109.604903815122071 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8701385267E-04. Reciprocal condition number of the overlap matrix is 2.2656852007E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23623844795040 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43855201589841 -2.02314e-01 1.39664e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07239961958777 3.66152e-01 1.87477e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225961146894 -7.89860e-01 9.74182e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197306626551 2.86545e-04 1.01928e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399889758903 -2.02583e-03 2.23559e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410491450442 -1.06017e-04 2.23947e-05 DIIS @DF-RKS iter 7: -155.86410610283855 -1.18833e-06 2.33426e-06 DIIS @DF-RKS iter 8: -155.86410611962287 -1.67843e-08 3.66408e-07 DIIS @DF-RKS iter 9: -155.86410612022735 -6.04473e-10 5.36552e-08 DIIS @DF-RKS iter 10: -155.86410612024929 -2.19416e-11 1.23057e-08 DIIS @DF-RKS iter 11: -155.86410612024989 -5.96856e-13 1.51819e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748414 ; deviation = -2.516e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193962 1B -10.193954 2A -10.180369 2B -10.179760 3A -0.839456 3B -0.693644 4A -0.633183 4B -0.536190 5A -0.496215 5B -0.440560 6A -0.424658 6B -0.379548 7A -0.370830 7B -0.250052 8A -0.247161 Virtual: 8B -0.034098 9A 0.006014 10A 0.031686 11A 0.038121 9B 0.047001 10B 0.056987 11B 0.074295 12A 0.083713 13A 0.099956 14A 0.101620 12B 0.102270 15A 0.124790 13B 0.139720 16A 0.153136 14B 0.153565 15B 0.173213 17A 0.179615 16B 0.179842 18A 0.221761 17B 0.241215 18B 0.264310 19A 0.275427 19B 0.284019 20A 0.305733 21A 0.318988 20B 0.362867 21B 0.436351 22A 0.597609 22B 0.670373 23A 0.688927 23B 0.696321 24A 0.706872 24B 0.735172 25A 0.739692 25B 0.743082 26A 0.760610 26B 0.844061 27A 0.867820 27B 0.887722 28A 0.940870 29A 0.980794 28B 0.985848 29B 1.037607 30A 1.062179 30B 1.097631 31A 1.110348 31B 1.136216 32A 1.168197 32B 1.261080 33A 1.474719 33B 1.495703 34A 1.737803 34B 1.774009 35A 1.851549 35B 1.878962 36A 1.937752 36B 2.036994 37B 2.057145 37A 2.058963 38A 2.149969 38B 2.158749 39A 2.205639 39B 2.404636 40A 2.471865 41A 2.526819 40B 2.570137 42A 2.660602 41B 2.831934 42B 2.919563 43B 4.212070 43A 4.228370 44A 4.296883 44B 4.466269 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410612024989 => Energetics <= Nuclear Repulsion Energy = 109.6049038151220714 One-Electron Energy = -425.0570182333156595 Two-Electron Energy = 178.8087541499718327 DFT Exchange-Correlation Energy = -19.2207458520281520 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641061202498861 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2078684 -1.3144426 -0.1065743 Magnitude : 0.1065743 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:20 2024 Module time: user time = 9.00 seconds = 0.15 minutes system time = 0.47 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3060.58 seconds = 51.01 minutes system time = 139.35 seconds = 2.32 minutes total time = 3447 seconds = 57.45 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:20 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.483473726381 -1.214562168654 12.000000000000 C 1.306836569127 -0.004615333684 1.331794678545 12.000000000000 C -1.306836569127 0.004615333684 1.331794678545 12.000000000000 C -1.986799510110 -0.483473726381 -1.214562168654 12.000000000000 H 3.669661215556 -0.333895611843 -2.102896743974 1.007825032230 H 1.322986196378 2.200050932494 -2.113200590229 1.007825032230 H 2.607510400568 -0.478896088168 2.855480950163 1.007825032230 H -2.607510400568 0.478896088168 2.855480950163 1.007825032230 H -3.669661215556 0.333895611843 -2.102896743974 1.007825032230 H -1.322986196378 -2.200050932494 -2.113200590229 1.007825032230 Nuclear repulsion = 109.604903815122071 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005090414703 -0.000187282613 -0.002127649217 2 -0.001019018272 0.000420004998 0.001902746502 3 0.001019018272 -0.000420004998 0.001902746502 4 0.005090414703 0.000187282613 -0.002127649217 5 -0.000536290131 -0.000641029347 -0.000489408380 6 0.000672001495 0.000147544555 0.000549092321 7 0.000045730655 0.000444637304 0.000169374702 8 -0.000045730655 -0.000444637304 0.000169374702 9 0.000536290131 0.000641029347 -0.000489408380 10 -0.000672001495 -0.000147544555 0.000549092321 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:21 2024 Module time: user time = 2.43 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3063.02 seconds = 51.05 minutes system time = 139.42 seconds = 2.32 minutes total time = 3448 seconds = 57.47 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.13 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.2153231587167022, 1.3068380619783184, -0.004144623880119972, 1.3324025193210343, -1.3068380619783184, 0.004144623880119972, 1.3324025193210343, -1.9867995101097786, -0.4827500138277062, -1.2153231587167022, 3.669781005260506, -0.3325737939795233, -2.1022889031984446, 1.3221935888287097, 2.200527173202074, -2.1125927494528396, 2.6076825557652312, -0.47795682738350614, 2.8560887909384616, -2.6076825557652312, 0.47795682738350614, 2.8560887909384616, -3.669781005260506, 0.3325737939795233, -2.1022889031984446, -1.3221935888287097, -2.200527173202074, -2.1125927494528396], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:21 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.215323158717 12.000000000000 C 1.306838061978 -0.004144623880 1.332402519321 12.000000000000 C -1.306838061978 0.004144623880 1.332402519321 12.000000000000 C -1.986799510110 -0.482750013828 -1.215323158717 12.000000000000 H 3.669781005261 -0.332573793980 -2.102288903198 1.007825032230 H 1.322193588829 2.200527173202 -2.112592749453 1.007825032230 H 2.607682555765 -0.477956827384 2.856088790938 1.007825032230 H -2.607682555765 0.477956827384 2.856088790938 1.007825032230 H -3.669781005261 0.332573793980 -2.102288903198 1.007825032230 H -1.322193588829 -2.200527173202 -2.112592749453 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48136 B = 0.30693 C = 0.20346 [cm^-1] Rotational constants: A = 14430.81824 B = 9201.40031 C = 6099.57580 [MHz] Nuclear repulsion = 109.592937262433665 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216046 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8755912169E-04. Reciprocal condition number of the overlap matrix is 2.2725490911E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23542422272126 -1.55235e+02 0.00000e+00 @DF-RKS iter 1: -155.43899076403852 -2.03567e-01 1.39587e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07414504485752 3.64846e-01 1.87274e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225444256416 -7.88109e-01 9.73888e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197240998416 2.82033e-04 1.01793e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399274204211 -2.02033e-03 2.23607e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86409883262829 -1.06091e-04 2.23453e-05 DIIS @DF-RKS iter 7: -155.86410001596118 -1.18333e-06 2.33432e-06 DIIS @DF-RKS iter 8: -155.86410003273193 -1.67707e-08 3.66123e-07 DIIS @DF-RKS iter 9: -155.86410003333543 -6.03507e-10 5.35763e-08 DIIS @DF-RKS iter 10: -155.86410003335729 -2.18563e-11 1.23984e-08 DIIS @DF-RKS iter 11: -155.86410003335800 -7.10543e-13 1.51951e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999753397 ; deviation = -2.466e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193972 1B -10.193963 2A -10.180410 2B -10.179800 3A -0.839318 3B -0.693561 4A -0.633231 4B -0.536153 5A -0.496239 5B -0.440606 6A -0.424483 6B -0.379374 7A -0.370936 7B -0.250081 8A -0.247142 Virtual: 8B -0.034143 9A 0.006001 10A 0.031708 11A 0.038127 9B 0.047002 10B 0.057000 11B 0.074287 12A 0.083727 13A 0.099934 14A 0.101611 12B 0.102288 15A 0.124777 13B 0.139716 16A 0.153130 14B 0.153636 15B 0.173279 17A 0.179588 16B 0.179882 18A 0.221847 17B 0.241228 18B 0.264284 19A 0.275166 19B 0.284074 20A 0.305727 21A 0.318967 20B 0.362693 21B 0.436417 22A 0.597730 22B 0.670472 23A 0.688744 23B 0.696202 24A 0.706813 24B 0.735304 25A 0.739716 25B 0.742974 26A 0.760432 26B 0.844021 27A 0.867952 27B 0.887764 28A 0.940791 29A 0.981320 28B 0.985811 29B 1.037597 30A 1.062082 30B 1.097890 31A 1.110347 31B 1.136397 32A 1.167840 32B 1.261062 33A 1.474382 33B 1.495836 34A 1.738045 34B 1.774311 35A 1.852047 35B 1.879086 36A 1.937023 36B 2.036539 37B 2.057621 37A 2.059127 38A 2.149946 38B 2.158396 39A 2.205543 39B 2.403933 40A 2.471243 41A 2.526405 40B 2.570086 42A 2.660218 41B 2.831776 42B 2.919237 43B 4.211962 43A 4.228123 44A 4.296968 44B 4.466473 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410003335800 => Energetics <= Nuclear Repulsion Energy = 109.5929372624336651 One-Electron Energy = -425.0337926409831084 Two-Electron Energy = 178.7972412583017388 DFT Exchange-Correlation Energy = -19.2204859131103092 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641000333579996 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2062473 -1.3126334 -0.1063861 Magnitude : 0.1063861 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:23 2024 Module time: user time = 9.00 seconds = 0.15 minutes system time = 0.47 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3072.26 seconds = 51.20 minutes system time = 139.90 seconds = 2.33 minutes total time = 3450 seconds = 57.50 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:23 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.215323158717 12.000000000000 C 1.306838061978 -0.004144623880 1.332402519321 12.000000000000 C -1.306838061978 0.004144623880 1.332402519321 12.000000000000 C -1.986799510110 -0.482750013828 -1.215323158717 12.000000000000 H 3.669781005261 -0.332573793980 -2.102288903198 1.007825032230 H 1.322193588829 2.200527173202 -2.112592749453 1.007825032230 H 2.607682555765 -0.477956827384 2.856088790938 1.007825032230 H -2.607682555765 0.477956827384 2.856088790938 1.007825032230 H -3.669781005261 0.332573793980 -2.102288903198 1.007825032230 H -1.322193588829 -2.200527173202 -2.112592749453 1.007825032230 Nuclear repulsion = 109.592937262433665 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216046 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004480507025 -0.000700075158 -0.002649561416 2 -0.001008747482 0.000456842494 0.002258067718 3 0.001008747482 -0.000456842494 0.002258067718 4 0.004480507025 0.000700075158 -0.002649561416 5 -0.000823144379 -0.000422198329 -0.000257918920 6 0.000512271493 0.000345093643 0.000486519202 7 0.000052002056 0.000423494450 0.000167057607 8 -0.000052002056 -0.000423494450 0.000167057607 9 0.000823144379 0.000422198329 -0.000257918920 10 -0.000512271493 -0.000345093643 0.000486519202 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:24 2024 Module time: user time = 2.40 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3074.67 seconds = 51.24 minutes system time = 139.97 seconds = 2.33 minutes total time = 3451 seconds = 57.52 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.10 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.213801178590328, 1.3068380619783184, -0.004144623880119972, 1.3311868377693994, -1.3068380619783184, 0.004144623880119972, 1.3311868377693994, -1.9867995101097786, -0.4827500138277062, -1.213801178590328, 3.669781005260506, -0.3325737939795233, -2.1035045847500795, 1.3221935888287097, 2.200527173202074, -2.1138084310044745, 2.6076825557652312, -0.47795682738350614, 2.8548731093868267, -2.6076825557652312, 0.47795682738350614, 2.8548731093868267, -3.669781005260506, 0.3325737939795233, -2.1035045847500795, -1.3221935888287097, -2.200527173202074, -2.1138084310044745], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:24 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.213801178590 12.000000000000 C 1.306838061978 -0.004144623880 1.331186837769 12.000000000000 C -1.306838061978 0.004144623880 1.331186837769 12.000000000000 C -1.986799510110 -0.482750013828 -1.213801178590 12.000000000000 H 3.669781005261 -0.332573793980 -2.103504584750 1.007825032230 H 1.322193588829 2.200527173202 -2.113808431004 1.007825032230 H 2.607682555765 -0.477956827384 2.854873109387 1.007825032230 H -2.607682555765 0.477956827384 2.854873109387 1.007825032230 H -3.669781005261 0.332573793980 -2.103504584750 1.007825032230 H -1.322193588829 -2.200527173202 -2.113808431004 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48198 B = 0.30693 C = 0.20357 [cm^-1] Rotational constants: A = 14449.27828 B = 9201.40031 C = 6102.87136 [MHz] Nuclear repulsion = 109.620943900712021 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8646018027E-04. Reciprocal condition number of the overlap matrix is 2.2587891064E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23739831273900 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43788688941817 -2.00489e-01 1.39778e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07004539676740 3.67841e-01 1.87753e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226336771193 -7.92218e-01 9.74420e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197081341618 2.92554e-04 1.02098e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86400349627090 -2.03268e-03 2.23553e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410947942241 -1.05983e-04 2.24552e-05 DIIS @DF-RKS iter 7: -155.86411067411080 -1.19469e-06 2.33493e-06 DIIS @DF-RKS iter 8: -155.86411069092770 -1.68169e-08 3.66826e-07 DIIS @DF-RKS iter 9: -155.86411069153431 -6.06605e-10 5.38244e-08 DIIS @DF-RKS iter 10: -155.86411069155633 -2.20268e-11 1.21810e-08 DIIS @DF-RKS iter 11: -155.86411069155682 -4.83169e-13 1.51494e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999743873 ; deviation = -2.561e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193969 1B -10.193960 2A -10.180300 2B -10.179690 3A -0.839623 3B -0.693752 4A -0.633082 4B -0.536122 5A -0.496311 5B -0.440488 6A -0.424612 6B -0.379618 7A -0.370795 7B -0.250080 8A -0.247159 Virtual: 8B -0.034086 9A 0.006065 10A 0.031688 11A 0.038127 9B 0.047000 10B 0.056970 11B 0.074273 12A 0.083697 13A 0.099956 14A 0.101611 12B 0.102286 15A 0.124803 13B 0.139731 16A 0.153131 14B 0.153589 15B 0.173248 17A 0.179578 16B 0.179853 18A 0.221711 17B 0.241288 18B 0.264213 19A 0.275608 19B 0.283863 20A 0.305628 21A 0.319176 20B 0.363088 21B 0.436537 22A 0.597474 22B 0.670520 23A 0.688974 23B 0.696445 24A 0.707088 24B 0.735194 25A 0.739730 25B 0.743198 26A 0.760737 26B 0.844257 27A 0.867721 27B 0.887619 28A 0.940929 29A 0.980613 28B 0.985402 29B 1.037412 30A 1.062043 30B 1.097762 31A 1.110419 31B 1.136191 32A 1.168028 32B 1.261389 33A 1.474565 33B 1.495527 34A 1.737887 34B 1.774225 35A 1.851412 35B 1.879259 36A 1.938587 36B 2.037110 37B 2.057217 37A 2.059048 38A 2.149469 38B 2.159136 39A 2.206248 39B 2.404937 40A 2.472029 41A 2.527278 40B 2.570388 42A 2.661170 41B 2.832390 42B 2.920438 43B 4.212280 43A 4.228442 44A 4.296723 44B 4.466316 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86411069155682 => Energetics <= Nuclear Repulsion Energy = 109.6209439007120210 One-Electron Energy = -425.0889776775370592 Two-Electron Energy = 178.8248193644374737 DFT Exchange-Correlation Energy = -19.2208962791692457 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641106915568173 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2093951 -1.3162519 -0.1068568 Magnitude : 0.1068568 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:26 2024 Module time: user time = 9.02 seconds = 0.15 minutes system time = 0.48 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3083.93 seconds = 51.40 minutes system time = 140.46 seconds = 2.34 minutes total time = 3453 seconds = 57.55 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:26 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.213801178590 12.000000000000 C 1.306838061978 -0.004144623880 1.331186837769 12.000000000000 C -1.306838061978 0.004144623880 1.331186837769 12.000000000000 C -1.986799510110 -0.482750013828 -1.213801178590 12.000000000000 H 3.669781005261 -0.332573793980 -2.103504584750 1.007825032230 H 1.322193588829 2.200527173202 -2.113808431004 1.007825032230 H 2.607682555765 -0.477956827384 2.854873109387 1.007825032230 H -2.607682555765 0.477956827384 2.854873109387 1.007825032230 H -3.669781005261 0.332573793980 -2.103504584750 1.007825032230 H -1.322193588829 -2.200527173202 -2.113808431004 1.007825032230 Nuclear repulsion = 109.620943900712021 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005045869771 -0.001080329195 -0.001274680989 2 -0.001048505952 0.000619954142 0.001416878637 3 0.001048505952 -0.000619954142 0.001416878637 4 0.005045869771 0.001080329195 -0.001274680989 5 -0.000595577969 -0.000558627277 -0.000568310481 6 0.000503929777 0.000719171028 0.000273904932 7 0.000065608299 0.000490759271 0.000156413453 8 -0.000065608299 -0.000490759271 0.000156413453 9 0.000595577969 0.000558627277 -0.000568310481 10 -0.000503929777 -0.000719171028 0.000273904932 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:27 2024 Module time: user time = 2.50 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3086.44 seconds = 51.44 minutes system time = 140.53 seconds = 2.34 minutes total time = 3454 seconds = 57.57 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.16 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3058174434480783, -0.0041432390913401845, 1.3317946785452168, -1.3058174434480783, 0.0041432390913401845, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781357671774, -0.332569905302182, -2.102896743974262, 1.322191257043749, 2.2005285742623126, -2.113200590228657, 2.6076830622313887, -0.47795406415702124, 2.8554809501626437, -2.6076830622313887, 0.47795406415702124, 2.8554809501626437, -3.669781357671774, 0.332569905302182, -2.102896743974262, -1.322191257043749, -2.2005285742623126, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:27 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.305817443448 -0.004143239091 1.331794678545 12.000000000000 C -1.305817443448 0.004143239091 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781357672 -0.332569905302 -2.102896743974 1.007825032230 H 1.322191257044 2.200528574262 -2.113200590229 1.007825032230 H 2.607683062231 -0.477954064157 2.855480950163 1.007825032230 H -2.607683062231 0.477954064157 2.855480950163 1.007825032230 H -3.669781357672 0.332569905302 -2.102896743974 1.007825032230 H -1.322191257044 -2.200528574262 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48167 B = 0.30703 C = 0.20356 [cm^-1] Rotational constants: A = 14440.19715 B = 9204.40357 C = 6102.51682 [MHz] Nuclear repulsion = 109.617359013237746 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216042 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8704646560E-04. Reciprocal condition number of the overlap matrix is 2.2661116033E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23707539959202 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43805410931967 -2.00979e-01 1.39750e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07056702052017 3.67487e-01 1.87691e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225030803425 -7.91683e-01 9.75718e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86195825986897 2.92048e-04 1.02209e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399624394426 -2.03798e-03 2.23144e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410183452469 -1.05591e-04 2.24216e-05 DIIS @DF-RKS iter 7: -155.86410302563220 -1.19111e-06 2.33944e-06 DIIS @DF-RKS iter 8: -155.86410304250685 -1.68747e-08 3.67306e-07 DIIS @DF-RKS iter 9: -155.86410304311545 -6.08594e-10 5.38559e-08 DIIS @DF-RKS iter 10: -155.86410304313779 -2.23395e-11 1.23274e-08 DIIS @DF-RKS iter 11: -155.86410304313819 -3.97904e-13 1.51955e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748031 ; deviation = -2.520e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193973 1B -10.193964 2A -10.180296 2B -10.179682 3A -0.839600 3B -0.693592 4A -0.633248 4B -0.536060 5A -0.496283 5B -0.440568 6A -0.424564 6B -0.379340 7A -0.371003 7B -0.250182 8A -0.247107 Virtual: 8B -0.034130 9A 0.006135 10A 0.031704 11A 0.038130 9B 0.046999 10B 0.056984 11B 0.074280 12A 0.083712 13A 0.099947 14A 0.101614 12B 0.102274 15A 0.124776 13B 0.139726 16A 0.153155 14B 0.153625 15B 0.173271 17A 0.179587 16B 0.179874 18A 0.221676 17B 0.241249 18B 0.264236 19A 0.275343 19B 0.284036 20A 0.305664 21A 0.318993 20B 0.363158 21B 0.436628 22A 0.597606 22B 0.670471 23A 0.688683 23B 0.696308 24A 0.706923 24B 0.735484 25A 0.739769 25B 0.743118 26A 0.760678 26B 0.844357 27A 0.867755 27B 0.887710 28A 0.940612 29A 0.980934 28B 0.985665 29B 1.037521 30A 1.062063 30B 1.097875 31A 1.110327 31B 1.136350 32A 1.167951 32B 1.261258 33A 1.474497 33B 1.495742 34A 1.738060 34B 1.774360 35A 1.851530 35B 1.879111 36A 1.937539 36B 2.036794 37B 2.057413 37A 2.059832 38A 2.150533 38B 2.158741 39A 2.206122 39B 2.404362 40A 2.472094 41A 2.526858 40B 2.570536 42A 2.660548 41B 2.832476 42B 2.920505 43B 4.212018 43A 4.228363 44A 4.297056 44B 4.466283 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410304313819 => Energetics <= Nuclear Repulsion Energy = 109.6173590132377456 One-Electron Energy = -425.0820049012374966 Two-Electron Energy = 178.8214151802753804 DFT Exchange-Correlation Energy = -19.2208723354138513 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641030431381864 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2077866 -1.3144426 -0.1066560 Magnitude : 0.1066560 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:30 2024 Module time: user time = 10.26 seconds = 0.17 minutes system time = 0.59 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3096.94 seconds = 51.62 minutes system time = 141.12 seconds = 2.35 minutes total time = 3457 seconds = 57.62 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:30 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.305817443448 -0.004143239091 1.331794678545 12.000000000000 C -1.305817443448 0.004143239091 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781357672 -0.332569905302 -2.102896743974 1.007825032230 H 1.322191257044 2.200528574262 -2.113200590229 1.007825032230 H 2.607683062231 -0.477954064157 2.855480950163 1.007825032230 H -2.607683062231 0.477954064157 2.855480950163 1.007825032230 H -3.669781357672 0.332569905302 -2.102896743974 1.007825032230 H -1.322191257044 -2.200528574262 -2.113200590229 1.007825032230 Nuclear repulsion = 109.617359013237746 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216042 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004663166448 -0.000886076684 -0.001947899441 2 -0.002165068907 0.000590232924 0.001724688190 3 0.002165068907 -0.000590232924 0.001724688190 4 0.004663166448 0.000886076684 -0.001947899441 5 -0.000694777920 -0.000470523796 -0.000425792447 6 0.000483534344 0.000512726069 0.000368448284 7 0.000226430351 0.000377077399 0.000284699440 8 -0.000226430351 -0.000377077399 0.000284699440 9 0.000694777920 0.000470523796 -0.000425792447 10 -0.000483534344 -0.000512726069 0.000368448284 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:31 2024 Module time: user time = 2.92 seconds = 0.05 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3099.87 seconds = 51.66 minutes system time = 141.20 seconds = 2.35 minutes total time = 3458 seconds = 57.63 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.63 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3078586805085586, -0.004146008668899758, 1.3317946785452168, -1.3078586805085586, 0.004146008668899758, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.6697806528492385, -0.3325776826568646, -2.102896743974262, 1.3221959206136704, 2.2005257721418356, -2.113200590228657, 2.6076820492990738, -0.4779595906099911, 2.8554809501626437, -2.6076820492990738, 0.4779595906099911, 2.8554809501626437, -3.6697806528492385, 0.3325776826568646, -2.102896743974262, -1.3221959206136704, -2.2005257721418356, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:31 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.307858680509 -0.004146008669 1.331794678545 12.000000000000 C -1.307858680509 0.004146008669 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669780652849 -0.332577682657 -2.102896743974 1.007825032230 H 1.322195920614 2.200525772142 -2.113200590229 1.007825032230 H 2.607682049299 -0.477959590610 2.855480950163 1.007825032230 H -2.607682049299 0.477959590610 2.855480950163 1.007825032230 H -3.669780652849 0.332577682657 -2.102896743974 1.007825032230 H -1.322195920614 -2.200525772142 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48166 B = 0.30683 C = 0.20347 [cm^-1] Rotational constants: A = 14439.89334 B = 9198.39666 C = 6099.93000 [MHz] Nuclear repulsion = 109.596526935115250 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216054 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8697152297E-04. Reciprocal condition number of the overlap matrix is 2.2652094513E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23574723066747 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43882309332861 -2.03076e-01 1.39615e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07362385821830 3.65199e-01 1.87336e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226707279116 -7.88643e-01 9.72585e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86198455608013 2.82517e-04 1.01680e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399955774309 -2.01500e-03 2.24017e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410604348680 -1.06486e-04 2.23788e-05 DIIS @DF-RKS iter 7: -155.86410723037429 -1.18689e-06 2.32984e-06 DIIS @DF-RKS iter 8: -155.86410724708779 -1.67135e-08 3.65644e-07 DIIS @DF-RKS iter 9: -155.86410724768936 -6.01574e-10 5.35432e-08 DIIS @DF-RKS iter 10: -155.86410724771116 -2.17995e-11 1.22535e-08 DIIS @DF-RKS iter 11: -155.86410724771173 -5.68434e-13 1.51521e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999749203 ; deviation = -2.508e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193968 1B -10.193959 2A -10.180413 2B -10.179808 3A -0.839342 3B -0.693720 4A -0.633065 4B -0.536216 5A -0.496267 5B -0.440526 6A -0.424531 6B -0.379652 7A -0.370728 7B -0.249979 8A -0.247194 Virtual: 8B -0.034099 9A 0.005931 10A 0.031692 11A 0.038124 9B 0.047003 10B 0.056986 11B 0.074281 12A 0.083712 13A 0.099944 14A 0.101608 12B 0.102301 15A 0.124804 13B 0.139721 16A 0.153106 14B 0.153600 15B 0.173256 17A 0.179579 16B 0.179862 18A 0.221882 17B 0.241267 18B 0.264263 19A 0.275433 19B 0.283900 20A 0.305691 21A 0.319148 20B 0.362622 21B 0.436327 22A 0.597597 22B 0.670520 23A 0.689035 23B 0.696339 24A 0.706978 24B 0.735007 25A 0.739677 25B 0.743058 26A 0.760491 26B 0.843922 27A 0.867918 27B 0.887673 28A 0.941108 29A 0.980999 28B 0.985548 29B 1.037488 30A 1.062064 30B 1.097776 31A 1.110437 31B 1.136238 32A 1.167916 32B 1.261193 33A 1.474449 33B 1.495623 34A 1.737872 34B 1.774177 35A 1.851930 35B 1.879231 36A 1.938071 36B 2.036867 37B 2.057417 37A 2.058335 38A 2.148888 38B 2.158788 39A 2.205667 39B 2.404508 40A 2.471177 41A 2.526828 40B 2.569937 42A 2.660840 41B 2.831694 42B 2.919170 43B 4.212223 43A 4.228202 44A 4.296636 44B 4.466506 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410724771173 => Energetics <= Nuclear Repulsion Energy = 109.5965269351152500 One-Electron Energy = -425.0407737136324613 Two-Electron Energy = 178.8006498255390397 DFT Exchange-Correlation Energy = -19.2205102947335682 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641072477117291 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2078543 -1.3144426 -0.1065884 Magnitude : 0.1065884 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:34 2024 Module time: user time = 10.21 seconds = 0.17 minutes system time = 0.64 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3110.36 seconds = 51.84 minutes system time = 141.85 seconds = 2.36 minutes total time = 3461 seconds = 57.68 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:34 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.307858680509 -0.004146008669 1.331794678545 12.000000000000 C -1.307858680509 0.004146008669 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669780652849 -0.332577682657 -2.102896743974 1.007825032230 H 1.322195920614 2.200525772142 -2.113200590229 1.007825032230 H 2.607682049299 -0.477959590610 2.855480950163 1.007825032230 H -2.607682049299 0.477959590610 2.855480950163 1.007825032230 H -3.669780652849 0.332577682657 -2.102896743974 1.007825032230 H -1.322195920614 -2.200525772142 -2.113200590229 1.007825032230 Nuclear repulsion = 109.596526935115250 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216054 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004862818179 -0.000893882518 -0.001978287140 2 0.000101576539 0.000485904621 0.001952392994 3 -0.000101576539 -0.000485904621 0.001952392994 4 0.004862818179 0.000893882518 -0.001978287140 5 -0.000723748582 -0.000510324700 -0.000400267159 6 0.000532647505 0.000551661613 0.000392082990 7 -0.000109091061 0.000537255991 0.000038306193 8 0.000109091061 -0.000537255991 0.000038306193 9 0.000723748582 0.000510324700 -0.000400267159 10 -0.000532647505 -0.000551661613 0.000392082990 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:34 2024 Module time: user time = 2.42 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3112.79 seconds = 51.88 minutes system time = 141.92 seconds = 2.37 minutes total time = 3461 seconds = 57.68 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.53 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004916650624070369, 1.3317946785452168, -1.3068380619783184, 0.004916650624070369, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.6699279044530893, -0.33095283683741206, -2.102896743974262, 1.3212216070584901, 2.2011111914685575, -2.113200590228657, 2.6078936712328455, -0.47680500343077775, 2.8554809501626437, -2.6078936712328455, 0.47680500343077775, 2.8554809501626437, -3.6699279044530893, 0.33095283683741206, -2.102896743974262, -1.3212216070584901, -2.2011111914685575, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:34 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004916650624 1.331794678545 12.000000000000 C -1.306838061978 0.004916650624 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669927904453 -0.330952836837 -2.102896743974 1.007825032230 H 1.321221607058 2.201111191469 -2.113200590229 1.007825032230 H 2.607893671233 -0.476805003431 2.855480950163 1.007825032230 H -2.607893671233 0.476805003431 2.855480950163 1.007825032230 H -3.669927904453 0.330952836837 -2.102896743974 1.007825032230 H -1.321221607058 -2.201111191469 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48165 B = 0.30693 C = 0.20352 [cm^-1] Rotational constants: A = 14439.64102 B = 9201.39193 C = 6101.29213 [MHz] Nuclear repulsion = 109.605897278416492 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216058 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8698681250E-04. Reciprocal condition number of the overlap matrix is 2.2654165190E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23632796759102 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43849350331860 -2.02166e-01 1.39674e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07235284509522 3.66141e-01 1.87485e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226127807964 -7.89908e-01 9.74074e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197434815872 2.86930e-04 1.01933e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86400037625381 -2.02603e-03 2.23542e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410637497846 -1.05999e-04 2.23950e-05 DIIS @DF-RKS iter 7: -155.86410756357938 -1.18860e-06 2.33551e-06 DIIS @DF-RKS iter 8: -155.86410758039108 -1.68117e-08 3.66588e-07 DIIS @DF-RKS iter 9: -155.86410758099706 -6.05979e-10 5.36518e-08 DIIS @DF-RKS iter 10: -155.86410758101917 -2.21121e-11 1.23074e-08 DIIS @DF-RKS iter 11: -155.86410758101960 -4.26326e-13 1.51766e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999749326 ; deviation = -2.507e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193970 1B -10.193961 2A -10.180355 2B -10.179745 3A -0.839453 3B -0.693630 4A -0.633140 4B -0.536147 5A -0.496348 5B -0.440501 6A -0.424479 6B -0.379483 7A -0.370861 7B -0.250106 8A -0.247123 Virtual: 8B -0.034116 9A 0.006009 10A 0.031714 11A 0.038126 9B 0.046993 10B 0.056982 11B 0.074295 12A 0.083710 13A 0.099966 14A 0.101648 12B 0.102291 15A 0.124780 13B 0.139714 16A 0.153119 14B 0.153560 15B 0.173278 17A 0.179579 16B 0.179839 18A 0.221810 17B 0.241361 18B 0.264247 19A 0.275331 19B 0.283884 20A 0.305636 21A 0.319070 20B 0.362831 21B 0.436401 22A 0.597633 22B 0.670621 23A 0.688794 23B 0.696377 24A 0.706993 24B 0.735127 25A 0.739777 25B 0.743104 26A 0.760509 26B 0.844084 27A 0.867907 27B 0.888092 28A 0.940808 29A 0.981100 28B 0.985572 29B 1.037481 30A 1.061961 30B 1.098035 31A 1.110396 31B 1.136526 32A 1.167826 32B 1.260898 33A 1.474673 33B 1.495113 34A 1.738159 34B 1.774584 35A 1.851412 35B 1.879138 36A 1.937843 36B 2.036642 37B 2.057815 37A 2.058894 38A 2.149872 38B 2.158597 39A 2.205995 39B 2.404167 40A 2.471412 41A 2.526680 40B 2.570307 42A 2.660732 41B 2.832010 42B 2.920061 43B 4.212100 43A 4.228317 44A 4.296898 44B 4.466388 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410758101960 => Energetics <= Nuclear Repulsion Energy = 109.6058972784164922 One-Electron Energy = -425.0595621794953445 Two-Electron Energy = 178.8102023384831512 DFT Exchange-Correlation Energy = -19.2206450184238804 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641075810195957 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2084486 -1.3144426 -0.1059940 Magnitude : 0.1059940 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:38 2024 Module time: user time = 11.31 seconds = 0.19 minutes system time = 0.62 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3124.34 seconds = 52.07 minutes system time = 142.55 seconds = 2.38 minutes total time = 3465 seconds = 57.75 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:38 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004916650624 1.331794678545 12.000000000000 C -1.306838061978 0.004916650624 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669927904453 -0.330952836837 -2.102896743974 1.007825032230 H 1.321221607058 2.201111191469 -2.113200590229 1.007825032230 H 2.607893671233 -0.476805003431 2.855480950163 1.007825032230 H -2.607893671233 0.476805003431 2.855480950163 1.007825032230 H -3.669927904453 0.330952836837 -2.102896743974 1.007825032230 H -1.321221607058 -2.201111191469 -2.113200590229 1.007825032230 Nuclear repulsion = 109.605897278416492 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216058 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004554309224 -0.001230995128 -0.001965633163 2 -0.000978809889 0.000311735694 0.001981927156 3 0.000978809889 -0.000311735694 0.001981927156 4 0.004554309224 0.001230995128 -0.001965633163 5 -0.000837280368 -0.000388594729 -0.000342181770 6 0.000400438504 0.000776368858 0.000243434873 7 0.000014065851 0.000535670492 0.000086641262 8 -0.000014065851 -0.000535670492 0.000086641262 9 0.000837280368 0.000388594729 -0.000342181770 10 -0.000400438504 -0.000776368858 0.000243434873 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:39 2024 Module time: user time = 3.11 seconds = 0.05 minutes system time = 0.12 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3127.45 seconds = 52.12 minutes system time = 142.67 seconds = 2.38 minutes total time = 3466 seconds = 57.77 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:04.62 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.0033725971361695728, 1.3317946785452168, -1.3068380619783184, 0.0033725971361695728, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669634106067923, -0.33419475112163455, -2.102896743974262, 1.3231655705989294, 2.199943154935591, -2.113200590228657, 2.607471440297617, -0.4791086513362344, 2.8554809501626437, -2.607471440297617, 0.4791086513362344, 2.8554809501626437, -3.669634106067923, 0.33419475112163455, -2.102896743974262, -1.3231655705989294, -2.199943154935591, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:39 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.003372597136 1.331794678545 12.000000000000 C -1.306838061978 0.003372597136 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669634106068 -0.334194751122 -2.102896743974 1.007825032230 H 1.323165570599 2.199943154936 -2.113200590229 1.007825032230 H 2.607471440298 -0.479108651336 2.855480950163 1.007825032230 H -2.607471440298 0.479108651336 2.855480950163 1.007825032230 H -3.669634106068 0.334194751122 -2.102896743974 1.007825032230 H -1.323165570599 -2.199943154936 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48168 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.44437 B = 9201.40634 C = 6101.15505 [MHz] Nuclear repulsion = 109.607957939843971 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216040 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8703105601E-04. Reciprocal condition number of the overlap matrix is 2.2659026653E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23649280680843 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43838619740285 -2.01893e-01 1.39691e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07184519058961 3.66541e-01 1.87541e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225711929612 -7.90412e-01 9.74232e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196944985917 2.87669e-04 1.01958e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399644260382 -2.02699e-03 2.23618e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410251725599 -1.06075e-04 2.24054e-05 DIIS @DF-RKS iter 7: -155.86410370665624 -1.18940e-06 2.33373e-06 DIIS @DF-RKS iter 8: -155.86410372343229 -1.67761e-08 3.66358e-07 DIIS @DF-RKS iter 9: -155.86410372403643 -6.04132e-10 5.37461e-08 DIIS @DF-RKS iter 10: -155.86410372405840 -2.19700e-11 1.22731e-08 DIIS @DF-RKS iter 11: -155.86410372405902 -6.25278e-13 1.51708e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999747902 ; deviation = -2.521e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193971 1B -10.193962 2A -10.180355 2B -10.179745 3A -0.839488 3B -0.693682 4A -0.633173 4B -0.536128 5A -0.496202 5B -0.440593 6A -0.424615 6B -0.379510 7A -0.370871 7B -0.250055 8A -0.247178 Virtual: 8B -0.034113 9A 0.006056 10A 0.031683 11A 0.038128 9B 0.047010 10B 0.056988 11B 0.074265 12A 0.083714 13A 0.099925 14A 0.101574 12B 0.102283 15A 0.124800 13B 0.139733 16A 0.153142 14B 0.153665 15B 0.173249 17A 0.179587 16B 0.179897 18A 0.221748 17B 0.241154 18B 0.264251 19A 0.275445 19B 0.284052 20A 0.305719 21A 0.319072 20B 0.362950 21B 0.436552 22A 0.597571 22B 0.670371 23A 0.688925 23B 0.696270 24A 0.706907 24B 0.735372 25A 0.739669 25B 0.743065 26A 0.760660 26B 0.844193 27A 0.867766 27B 0.887289 28A 0.940910 29A 0.980832 28B 0.985640 29B 1.037529 30A 1.062167 30B 1.097613 31A 1.110368 31B 1.136065 32A 1.168041 32B 1.261551 33A 1.474273 33B 1.496249 34A 1.737773 34B 1.773953 35A 1.852046 35B 1.879205 36A 1.937766 36B 2.037016 37B 2.057016 37A 2.059280 38A 2.149541 38B 2.158933 39A 2.205796 39B 2.404703 40A 2.471858 41A 2.527004 40B 2.570164 42A 2.660654 41B 2.832156 42B 2.919611 43B 4.212142 43A 4.228249 44A 4.296793 44B 4.466401 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410372405902 => Energetics <= Nuclear Repulsion Energy = 109.6079579398439705 One-Electron Energy = -425.0631585649065300 Two-Electron Energy = 178.8118325661027654 DFT Exchange-Correlation Energy = -19.2207356650992409 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641037240590208 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2071911 -1.3144426 -0.1072516 Magnitude : 0.1072516 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:42 2024 Module time: user time = 9.41 seconds = 0.16 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3137.17 seconds = 52.29 minutes system time = 143.22 seconds = 2.39 minutes total time = 3469 seconds = 57.82 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:42 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.003372597136 1.331794678545 12.000000000000 C -1.306838061978 0.003372597136 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669634106068 -0.334194751122 -2.102896743974 1.007825032230 H 1.323165570599 2.199943154936 -2.113200590229 1.007825032230 H 2.607471440298 -0.479108651336 2.855480950163 1.007825032230 H -2.607471440298 0.479108651336 2.855480950163 1.007825032230 H -3.669634106068 0.334194751122 -2.102896743974 1.007825032230 H -1.323165570599 -2.199943154936 -2.113200590229 1.007825032230 Nuclear repulsion = 109.607957939843971 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216040 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004971659702 -0.000548372061 -0.001960881351 2 -0.001078836169 0.000765035872 0.001694270034 3 0.001078836169 -0.000765035872 0.001694270034 4 0.004971659702 0.000548372061 -0.001960881351 5 -0.000581121472 -0.000592562792 -0.000484005237 6 0.000615634242 0.000287669231 0.000517465310 7 0.000103992632 0.000378194321 0.000237334361 8 -0.000103992632 -0.000378194321 0.000237334361 9 0.000581121472 0.000592562792 -0.000484005237 10 -0.000615634242 -0.000287669231 0.000517465310 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:42 2024 Module time: user time = 2.80 seconds = 0.05 minutes system time = 0.09 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3139.98 seconds = 52.33 minutes system time = 143.31 seconds = 2.39 minutes total time = 3469 seconds = 57.82 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.42 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3313368188860162, -1.3068380619783184, 0.004144623880119972, 1.3313368188860162, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.1010795251334575, 1.3221935888287097, 2.200527173202074, -2.111383371387853, 2.6076825557652312, -0.47795682738350614, 2.8572981690034482, -2.6076825557652312, 0.47795682738350614, 2.8572981690034482, -3.669781005260506, 0.3325737939795233, -2.1010795251334575, -1.3221935888287097, -2.200527173202074, -2.111383371387853], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:42 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331336818886 12.000000000000 C -1.306838061978 0.004144623880 1.331336818886 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.101079525133 1.007825032230 H 1.322193588829 2.200527173202 -2.111383371388 1.007825032230 H 2.607682555765 -0.477956827384 2.857298169003 1.007825032230 H -2.607682555765 0.477956827384 2.857298169003 1.007825032230 H -3.669781005261 0.332573793980 -2.101079525133 1.007825032230 H -1.322193588829 -2.200527173202 -2.111383371388 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48182 B = 0.30693 C = 0.20354 [cm^-1] Rotational constants: A = 14444.57709 B = 9201.40031 C = 6102.03255 [MHz] Nuclear repulsion = 109.614261289791429 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216044 Total Blocks = 1638 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8684387181E-04. Reciprocal condition number of the overlap matrix is 2.2634815797E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23690940146702 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43826220869096 -2.01353e-01 1.39717e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07169919739385 3.66563e-01 1.87571e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226430879128 -7.90565e-01 9.73090e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86198307192095 2.81237e-04 1.01692e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399789181550 -2.01482e-03 2.24118e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410446583886 -1.06574e-04 2.24053e-05 DIIS @DF-RKS iter 7: -155.86410565524119 -1.18940e-06 2.32963e-06 DIIS @DF-RKS iter 8: -155.86410567193295 -1.66918e-08 3.65854e-07 DIIS @DF-RKS iter 9: -155.86410567253353 -6.00579e-10 5.37433e-08 DIIS @DF-RKS iter 10: -155.86410567255547 -2.19416e-11 1.23192e-08 DIIS @DF-RKS iter 11: -155.86410567255604 -5.68434e-13 1.51675e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999754242 ; deviation = -2.458e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193872 1B -10.193864 2A -10.180377 2B -10.179767 3A -0.839528 3B -0.693735 4A -0.633137 4B -0.535976 5A -0.496202 5B -0.440719 6A -0.424604 6B -0.379432 7A -0.370857 7B -0.250086 8A -0.247177 Virtual: 8B -0.034120 9A 0.006079 10A 0.031707 11A 0.038122 9B 0.046981 10B 0.056992 11B 0.074276 12A 0.083715 13A 0.099927 14A 0.101598 12B 0.102287 15A 0.124793 13B 0.139722 16A 0.153136 14B 0.153624 15B 0.173269 17A 0.179611 16B 0.179879 18A 0.221720 17B 0.241144 18B 0.264261 19A 0.275419 19B 0.284079 20A 0.305766 21A 0.319129 20B 0.362947 21B 0.436481 22A 0.597506 22B 0.670482 23A 0.688919 23B 0.696438 24A 0.706979 24B 0.735261 25A 0.739736 25B 0.743119 26A 0.760653 26B 0.844194 27A 0.867818 27B 0.887615 28A 0.940527 29A 0.981256 28B 0.985964 29B 1.037671 30A 1.062133 30B 1.097901 31A 1.110352 31B 1.136277 32A 1.167917 32B 1.261213 33A 1.474310 33B 1.495578 34A 1.737884 34B 1.774449 35A 1.851899 35B 1.879276 36A 1.938034 36B 2.037020 37B 2.058065 37A 2.059356 38A 2.150079 38B 2.159012 39A 2.206139 39B 2.404628 40A 2.471897 41A 2.526777 40B 2.570128 42A 2.660863 41B 2.832262 42B 2.919314 43B 4.212292 43A 4.228454 44A 4.296774 44B 4.466266 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410567255604 => Energetics <= Nuclear Repulsion Energy = 109.6142612897914290 One-Electron Energy = -425.0760645939037659 Two-Electron Energy = 178.8185762660014859 DFT Exchange-Correlation Energy = -19.2208786344452065 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641056725560361 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2025397 -1.3090337 -0.1064939 Magnitude : 0.1064939 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:46 2024 Module time: user time = 11.07 seconds = 0.18 minutes system time = 0.69 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3151.33 seconds = 52.52 minutes system time = 144.01 seconds = 2.40 minutes total time = 3473 seconds = 57.88 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:46 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331336818886 12.000000000000 C -1.306838061978 0.004144623880 1.331336818886 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.101079525133 1.007825032230 H 1.322193588829 2.200527173202 -2.111383371388 1.007825032230 H 2.607682555765 -0.477956827384 2.857298169003 1.007825032230 H -2.607682555765 0.477956827384 2.857298169003 1.007825032230 H -3.669781005261 0.332573793980 -2.101079525133 1.007825032230 H -1.322193588829 -2.200527173202 -2.111383371388 1.007825032230 Nuclear repulsion = 109.614261289791429 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216044 Total Blocks = 1638 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004746428771 -0.000782396159 -0.002176512170 2 -0.001254654216 0.000710070118 0.001159957834 3 0.001254654216 -0.000710070118 0.001159957834 4 0.004746428771 0.000782396159 -0.002176512170 5 -0.000907202305 -0.000446328112 -0.000217289869 6 0.000552389986 0.000330864716 0.000592499272 7 0.000386617814 0.000334951726 0.000645519205 8 -0.000386617814 -0.000334951726 0.000645519205 9 0.000907202305 0.000446328112 -0.000217289869 10 -0.000552389986 -0.000330864716 0.000592499272 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:47 2024 Module time: user time = 3.57 seconds = 0.06 minutes system time = 0.15 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3154.90 seconds = 52.58 minutes system time = 144.16 seconds = 2.40 minutes total time = 3474 seconds = 57.90 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:04.32 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3322525382044175, -1.3068380619783184, 0.004144623880119972, 1.3322525382044175, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.104713962815066, 1.3221935888287097, 2.200527173202074, -2.115017809069461, 2.6076825557652312, -0.47795682738350614, 2.85366373132184, -2.6076825557652312, 0.47795682738350614, 2.85366373132184, -3.669781005260506, 0.3325737939795233, -2.104713962815066, -1.3221935888287097, -2.200527173202074, -2.115017809069461], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:47 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.332252538204 12.000000000000 C -1.306838061978 0.004144623880 1.332252538204 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.104713962815 1.007825032230 H 1.322193588829 2.200527173202 -2.115017809069 1.007825032230 H 2.607682555765 -0.477956827384 2.853663731322 1.007825032230 H -2.607682555765 0.477956827384 2.853663731322 1.007825032230 H -3.669781005261 0.332573793980 -2.104713962815 1.007825032230 H -1.322193588829 -2.200527173202 -2.115017809069 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48152 B = 0.30693 C = 0.20349 [cm^-1] Rotational constants: A = 14435.51048 B = 9201.40031 C = 6100.41394 [MHz] Nuclear repulsion = 109.599613760561340 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216058 Total Blocks = 1646 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8717438463E-04. Reciprocal condition number of the overlap matrix is 2.2678428114E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23591109599050 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43861316607578 -2.02702e-01 1.39648e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07248798546311 3.66125e-01 1.87456e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225145397214 -7.89763e-01 9.75230e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86195806375201 2.93390e-04 1.02200e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399636020070 -2.03830e-03 2.23042e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410186062537 -1.05500e-04 2.23954e-05 DIIS @DF-RKS iter 7: -155.86410304924755 -1.18862e-06 2.33964e-06 DIIS @DF-RKS iter 8: -155.86410306614400 -1.68965e-08 3.67105e-07 DIIS @DF-RKS iter 9: -155.86410306675373 -6.09731e-10 5.36561e-08 DIIS @DF-RKS iter 10: -155.86410306677598 -2.22542e-11 1.22616e-08 DIIS @DF-RKS iter 11: -155.86410306677652 -5.40012e-13 1.51801e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999743036 ; deviation = -2.570e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194069 1B -10.194060 2A -10.180333 2B -10.179723 3A -0.839413 3B -0.693578 4A -0.633176 4B -0.536299 5A -0.496349 5B -0.440374 6A -0.424491 6B -0.379560 7A -0.370874 7B -0.250075 8A -0.247124 Virtual: 8B -0.034109 9A 0.005987 10A 0.031689 11A 0.038132 9B 0.047021 10B 0.056978 11B 0.074285 12A 0.083710 13A 0.099964 14A 0.101624 12B 0.102288 15A 0.124787 13B 0.139725 16A 0.153125 14B 0.153601 15B 0.173258 17A 0.179555 16B 0.179857 18A 0.221835 17B 0.241371 18B 0.264235 19A 0.275358 19B 0.283860 20A 0.305586 21A 0.319014 20B 0.362834 21B 0.436473 22A 0.597699 22B 0.670510 23A 0.688801 23B 0.696210 24A 0.706921 24B 0.735236 25A 0.739710 25B 0.743053 26A 0.760516 26B 0.844083 27A 0.867854 27B 0.887766 28A 0.941191 29A 0.980678 28B 0.985249 29B 1.037339 30A 1.061993 30B 1.097752 31A 1.110413 31B 1.136312 32A 1.167950 32B 1.261237 33A 1.474636 33B 1.495786 34A 1.738042 34B 1.774081 35A 1.851566 35B 1.879073 36A 1.937575 36B 2.036639 37B 2.056767 37A 2.058819 38A 2.149337 38B 2.158518 39A 2.205650 39B 2.404240 40A 2.471374 41A 2.526905 40B 2.570345 42A 2.660524 41B 2.831902 42B 2.920361 43B 4.211950 43A 4.228111 44A 4.296917 44B 4.466524 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410306677652 => Energetics <= Nuclear Repulsion Energy = 109.5996137605613399 One-Electron Energy = -425.0466871643056379 Two-Electron Energy = 178.8034732519845988 DFT Exchange-Correlation Energy = -19.2205029150168194 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641030667765222 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2131005 -1.3198516 -0.1067511 Magnitude : 0.1067511 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:50 2024 Module time: user time = 9.93 seconds = 0.17 minutes system time = 0.65 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3165.15 seconds = 52.75 minutes system time = 144.83 seconds = 2.41 minutes total time = 3477 seconds = 57.95 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:50 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.332252538204 12.000000000000 C -1.306838061978 0.004144623880 1.332252538204 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.104713962815 1.007825032230 H 1.322193588829 2.200527173202 -2.115017809069 1.007825032230 H 2.607682555765 -0.477956827384 2.853663731322 1.007825032230 H -2.607682555765 0.477956827384 2.853663731322 1.007825032230 H -3.669781005261 0.332573793980 -2.104713962815 1.007825032230 H -1.322193588829 -2.200527173202 -2.115017809069 1.007825032230 Nuclear repulsion = 109.599613760561340 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216058 Total Blocks = 1646 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004779358879 -0.000997366070 -0.001749115300 2 -0.000800625487 0.000365561308 0.002517971409 3 0.000800625487 -0.000365561308 0.002517971409 4 0.004779358879 0.000997366070 -0.001749115300 5 -0.000511807445 -0.000534369056 -0.000608884326 6 0.000463910308 0.000733012615 0.000167997793 7 -0.000271132727 0.000580077324 -0.000323774275 8 0.000271132727 -0.000580077324 -0.000323774275 9 0.000511807445 0.000534369056 -0.000608884326 10 -0.000463910308 -0.000733012615 0.000167997793 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:50 2024 Module time: user time = 2.54 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3167.70 seconds = 52.79 minutes system time = 144.91 seconds = 2.42 minutes total time = 3477 seconds = 57.95 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.58 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.6662663920911465, -0.33241542990317713, -2.102896743974262, 1.322098628270366, 2.2005842305485874, -2.113200590228657, 2.6077031812988514, -0.4778442966251977, 2.8554809501626437, -2.6077031812988514, 0.4778442966251977, 2.8554809501626437, -3.6662663920911465, 0.33241542990317713, -2.102896743974262, -1.322098628270366, -2.2005842305485874, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:50 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.666266392091 -0.332415429903 -2.102896743974 1.007825032230 H 1.322098628270 2.200584230549 -2.113200590229 1.007825032230 H 2.607703181299 -0.477844296625 2.855480950163 1.007825032230 H -2.607703181299 0.477844296625 2.855480950163 1.007825032230 H -3.666266392091 0.332415429903 -2.102896743974 1.007825032230 H -1.322098628270 -2.200584230549 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48168 B = 0.30701 C = 0.20355 [cm^-1] Rotational constants: A = 14440.27916 B = 9203.84899 C = 6102.25839 [MHz] Nuclear repulsion = 109.619445330200691 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216046 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8700744657E-04. Reciprocal condition number of the overlap matrix is 2.2653942496E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23716889207077 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43865741859668 -2.01489e-01 1.39654e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07366939914456 3.64988e-01 1.87352e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225461081045 -7.88585e-01 9.73578e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197740224293 2.77209e-04 1.01650e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399099686878 -2.01359e-03 2.23750e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86409720494694 -1.06208e-04 2.23698e-05 DIIS @DF-RKS iter 7: -155.86409839063833 -1.18569e-06 2.33389e-06 DIIS @DF-RKS iter 8: -155.86409840738983 -1.67515e-08 3.65883e-07 DIIS @DF-RKS iter 9: -155.86409840799192 -6.02085e-10 5.35495e-08 DIIS @DF-RKS iter 10: -155.86409840801372 -2.17995e-11 1.23599e-08 DIIS @DF-RKS iter 11: -155.86409840801443 -7.10543e-13 1.51738e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748360 ; deviation = -2.516e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193820 1B -10.193811 2A -10.180302 2B -10.179692 3A -0.839450 3B -0.693744 4A -0.633257 4B -0.536181 5A -0.496350 5B -0.440742 6A -0.424515 6B -0.379476 7A -0.371000 7B -0.250028 8A -0.247114 Virtual: 8B -0.034086 9A 0.006041 10A 0.031732 11A 0.038134 9B 0.047016 10B 0.056997 11B 0.074300 12A 0.083763 13A 0.099957 14A 0.101631 12B 0.102295 15A 0.124826 13B 0.139744 16A 0.153133 14B 0.153647 15B 0.173337 17A 0.179591 16B 0.179955 18A 0.222020 17B 0.241520 18B 0.264289 19A 0.275399 19B 0.284090 20A 0.305750 21A 0.319309 20B 0.362909 21B 0.436491 22A 0.597619 22B 0.670526 23A 0.688705 23B 0.696064 24A 0.706965 24B 0.735230 25A 0.739766 25B 0.743045 26A 0.760524 26B 0.844200 27A 0.867903 27B 0.887750 28A 0.940952 29A 0.981498 28B 0.985716 29B 1.038111 30A 1.062349 30B 1.097980 31A 1.110355 31B 1.136312 32A 1.168043 32B 1.261352 33A 1.474598 33B 1.495714 34A 1.737756 34B 1.774221 35A 1.852066 35B 1.879249 36A 1.938080 36B 2.037110 37B 2.057922 37A 2.059242 38A 2.149812 38B 2.158850 39A 2.205986 39B 2.404850 40A 2.471639 41A 2.527711 40B 2.570268 42A 2.660769 41B 2.832186 42B 2.920038 43B 4.212382 43A 4.228553 44A 4.296942 44B 4.466510 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86409840801443 => Energetics <= Nuclear Repulsion Energy = 109.6194453302006906 One-Electron Energy = -425.0856316786907882 Two-Electron Energy = 178.8236589628525621 DFT Exchange-Correlation Energy = -19.2215710223768781 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8640984080144278 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2065934 -1.3144426 -0.1078492 Magnitude : 0.1078492 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:53 2024 Module time: user time = 9.40 seconds = 0.16 minutes system time = 0.52 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3177.35 seconds = 52.96 minutes system time = 145.44 seconds = 2.42 minutes total time = 3480 seconds = 58.00 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:53 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.666266392091 -0.332415429903 -2.102896743974 1.007825032230 H 1.322098628270 2.200584230549 -2.113200590229 1.007825032230 H 2.607703181299 -0.477844296625 2.855480950163 1.007825032230 H -2.607703181299 0.477844296625 2.855480950163 1.007825032230 H -3.666266392091 0.332415429903 -2.102896743974 1.007825032230 H -1.322098628270 -2.200584230549 -2.113200590229 1.007825032230 Nuclear repulsion = 109.619445330200719 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216046 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003899725098 -0.001255079173 -0.002253947448 2 -0.000976921965 0.000540069195 0.001770621440 3 0.000976921965 -0.000540069195 0.001770621440 4 0.003899725098 0.001255079173 -0.002253947448 5 -0.001546783828 -0.000100191494 -0.000016293347 6 0.000516718165 0.000537727520 0.000350988792 7 0.000053632817 0.000456788046 0.000152810978 8 -0.000053632817 -0.000456788046 0.000152810978 9 0.001546783828 0.000100191494 -0.000016293347 10 -0.000516718165 -0.000537727520 0.000350988792 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:54 2024 Module time: user time = 3.21 seconds = 0.05 minutes system time = 0.11 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3180.57 seconds = 53.01 minutes system time = 145.55 seconds = 2.43 minutes total time = 3481 seconds = 58.02 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.53 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.673295618429866, -0.3327321580558695, -2.102896743974262, 1.3222885493870535, 2.200470115855561, -2.113200590228657, 2.607661930231611, -0.47806935814181456, 2.8554809501626437, -2.607661930231611, 0.47806935814181456, 2.8554809501626437, -3.673295618429866, 0.3327321580558695, -2.102896743974262, -1.3222885493870535, -2.200470115855561, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:54 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.673295618430 -0.332732158056 -2.102896743974 1.007825032230 H 1.322288549387 2.200470115856 -2.113200590229 1.007825032230 H 2.607661930232 -0.478069358142 2.855480950163 1.007825032230 H -2.607661930232 0.478069358142 2.855480950163 1.007825032230 H -3.673295618430 0.332732158056 -2.102896743974 1.007825032230 H -1.322288549387 -2.200470115856 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48166 B = 0.30684 C = 0.20348 [cm^-1] Rotational constants: A = 14439.81129 B = 9198.95058 C = 6100.18824 [MHz] Nuclear repulsion = 109.594446303512328 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8701052673E-04. Reciprocal condition number of the overlap matrix is 2.2659259959E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23564968554092 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43821597906901 -2.02566e-01 1.39710e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07051692960840 3.67699e-01 1.87675e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225905811884 -7.91742e-01 9.74739e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196162789909 2.97430e-04 1.02242e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86400113846781 -2.03951e-03 2.23410e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410700384221 -1.05865e-04 2.24307e-05 DIIS @DF-RKS iter 7: -155.86410819616114 -1.19232e-06 2.33540e-06 DIIS @DF-RKS iter 8: -155.86410821299776 -1.68366e-08 3.67069e-07 DIIS @DF-RKS iter 9: -155.86410821360587 -6.08111e-10 5.38504e-08 DIIS @DF-RKS iter 10: -155.86410821362830 -2.24247e-11 1.22193e-08 DIIS @DF-RKS iter 11: -155.86410821362867 -3.69482e-13 1.51724e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748859 ; deviation = -2.511e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194121 1B -10.194112 2A -10.180408 2B -10.179798 3A -0.839491 3B -0.693569 4A -0.633057 4B -0.536095 5A -0.496200 5B -0.440351 6A -0.424579 6B -0.379516 7A -0.370732 7B -0.250133 8A -0.247188 Virtual: 8B -0.034144 9A 0.006025 10A 0.031665 11A 0.038120 9B 0.046987 10B 0.056972 11B 0.074260 12A 0.083661 13A 0.099934 14A 0.101591 12B 0.102280 15A 0.124754 13B 0.139704 16A 0.153128 14B 0.153578 15B 0.173187 17A 0.179575 16B 0.179782 18A 0.221537 17B 0.240996 18B 0.264209 19A 0.275376 19B 0.283848 20A 0.305603 21A 0.318835 20B 0.362872 21B 0.436463 22A 0.597584 22B 0.670465 23A 0.689013 23B 0.696580 24A 0.706936 24B 0.735268 25A 0.739680 25B 0.743127 26A 0.760645 26B 0.844076 27A 0.867770 27B 0.887632 28A 0.940767 29A 0.980432 28B 0.985495 29B 1.036905 30A 1.061784 30B 1.097675 31A 1.110410 31B 1.136275 32A 1.167825 32B 1.261099 33A 1.474350 33B 1.495649 34A 1.738176 34B 1.774316 35A 1.851388 35B 1.879093 36A 1.937532 36B 2.036531 37B 2.056920 37A 2.058933 38A 2.149601 38B 2.158681 39A 2.205802 39B 2.404024 40A 2.471633 41A 2.525975 40B 2.570205 42A 2.660619 41B 2.831980 42B 2.919636 43B 4.211861 43A 4.228013 44A 4.296750 44B 4.466279 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410821362867 => Energetics <= Nuclear Repulsion Energy = 109.5944463035123277 One-Electron Energy = -425.0371440126865537 Two-Electron Energy = 178.7984015855953146 DFT Exchange-Correlation Energy = -19.2198120900497429 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641082136286684 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2090510 -1.3144426 -0.1053916 Magnitude : 0.1053916 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:57 2024 Module time: user time = 9.64 seconds = 0.16 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3190.47 seconds = 53.17 minutes system time = 146.08 seconds = 2.43 minutes total time = 3484 seconds = 58.07 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:57 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.673295618430 -0.332732158056 -2.102896743974 1.007825032230 H 1.322288549387 2.200470115856 -2.113200590229 1.007825032230 H 2.607661930232 -0.478069358142 2.855480950163 1.007825032230 H -2.607661930232 0.478069358142 2.855480950163 1.007825032230 H -3.673295618430 0.332732158056 -2.102896743974 1.007825032230 H -1.322288549387 -2.200470115856 -2.113200590229 1.007825032230 Nuclear repulsion = 109.594446303512328 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005619618282 -0.000528552638 -0.001676827593 2 -0.001081457480 0.000535610163 0.001906233708 3 0.001081457480 -0.000535610163 0.001906233708 4 0.005619618282 0.000528552638 -0.001676827593 5 0.000121715918 -0.000876129668 -0.000804860465 6 0.000499688033 0.000526008262 0.000409838261 7 0.000063221589 0.000457612932 0.000169806808 8 -0.000063221589 -0.000457612932 0.000169806808 9 -0.000121715918 0.000876129668 -0.000804860465 10 -0.000499688033 -0.000526008262 0.000409838261 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:05:57 2024 Module time: user time = 2.83 seconds = 0.05 minutes system time = 0.10 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3193.31 seconds = 53.22 minutes system time = 146.18 seconds = 2.44 minutes total time = 3484 seconds = 58.07 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:05AM Psi4 wall time for execution: 0:00:03.46 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3350710323505224, -2.102896743974262, 1.3207128354797217, 2.201416888452361, -2.113200590228657, 2.6080041769573885, -0.47620209573348604, 2.8554809501626437, -2.6080041769573885, 0.47620209573348604, 2.8554809501626437, -3.669781005260506, 0.3350710323505224, -2.102896743974262, -1.3207128354797217, -2.201416888452361, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:05:57 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.335071032351 -2.102896743974 1.007825032230 H 1.320712835480 2.201416888452 -2.113200590229 1.007825032230 H 2.608004176957 -0.476202095733 2.855480950163 1.007825032230 H -2.608004176957 0.476202095733 2.855480950163 1.007825032230 H -3.669781005261 0.335071032351 -2.102896743974 1.007825032230 H -1.320712835480 -2.201416888452 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48162 B = 0.30692 C = 0.20352 [cm^-1] Rotational constants: A = 14438.72075 B = 9201.24207 C = 6101.39056 [MHz] Nuclear repulsion = 109.600956409580448 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216058 Total Blocks = 1646 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8696837556E-04. Reciprocal condition number of the overlap matrix is 2.2652320972E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23594655229707 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43830055169059 -2.02354e-01 1.39699e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07124030890625 3.67060e-01 1.87599e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225621088363 -7.91016e-01 9.73743e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196789583320 2.88315e-04 1.01941e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399431378780 -2.02642e-03 2.23360e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410013074735 -1.05817e-04 2.24248e-05 DIIS @DF-RKS iter 7: -155.86410132265956 -1.19191e-06 2.33149e-06 DIIS @DF-RKS iter 8: -155.86410133943929 -1.67797e-08 3.66883e-07 DIIS @DF-RKS iter 9: -155.86410134004674 -6.07457e-10 5.37059e-08 DIIS @DF-RKS iter 10: -155.86410134006883 -2.20837e-11 1.22650e-08 DIIS @DF-RKS iter 11: -155.86410134006948 -6.53699e-13 1.51802e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999750262 ; deviation = -2.497e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194097 1B -10.194088 2A -10.180327 2B -10.179717 3A -0.839469 3B -0.693596 4A -0.633044 4B -0.536023 5A -0.496248 5B -0.440593 6A -0.424495 6B -0.379415 7A -0.370887 7B -0.250075 8A -0.247096 Virtual: 8B -0.034120 9A 0.006016 10A 0.031706 11A 0.038135 9B 0.047001 10B 0.056998 11B 0.074246 12A 0.083683 13A 0.099953 14A 0.101554 12B 0.102293 15A 0.124787 13B 0.139714 16A 0.153111 14B 0.153553 15B 0.173188 17A 0.179560 16B 0.179854 18A 0.221712 17B 0.241142 18B 0.264161 19A 0.275356 19B 0.283866 20A 0.305472 21A 0.318967 20B 0.362903 21B 0.436485 22A 0.597575 22B 0.670529 23A 0.688914 23B 0.696404 24A 0.707015 24B 0.735219 25A 0.739773 25B 0.743138 26A 0.760564 26B 0.844127 27A 0.867804 27B 0.887958 28A 0.940927 29A 0.980681 28B 0.985546 29B 1.036889 30A 1.061508 30B 1.097909 31A 1.110356 31B 1.136500 32A 1.168020 32B 1.261440 33A 1.474955 33B 1.495265 34A 1.737912 34B 1.774513 35A 1.851435 35B 1.879177 36A 1.937752 36B 2.036678 37B 2.057080 37A 2.059147 38A 2.149716 38B 2.158950 39A 2.205837 39B 2.403693 40A 2.471338 41A 2.526134 40B 2.570358 42A 2.660603 41B 2.831970 42B 2.919875 43B 4.211947 43A 4.228048 44A 4.296819 44B 4.466413 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410134006948 => Energetics <= Nuclear Repulsion Energy = 109.6009564095804478 One-Electron Energy = -425.0503235199652750 Two-Electron Energy = 178.8053546309805597 DFT Exchange-Correlation Energy = -19.2200888606651787 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641013400694817 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2078544 -1.3144426 -0.1065883 Magnitude : 0.1065883 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:00 2024 Module time: user time = 9.80 seconds = 0.16 minutes system time = 0.59 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3203.37 seconds = 53.39 minutes system time = 146.78 seconds = 2.45 minutes total time = 3487 seconds = 58.12 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:00 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.335071032351 -2.102896743974 1.007825032230 H 1.320712835480 2.201416888452 -2.113200590229 1.007825032230 H 2.608004176957 -0.476202095733 2.855480950163 1.007825032230 H -2.608004176957 0.476202095733 2.855480950163 1.007825032230 H -3.669781005261 0.335071032351 -2.102896743974 1.007825032230 H -1.320712835480 -2.201416888452 -2.113200590229 1.007825032230 Nuclear repulsion = 109.600956409580448 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216058 Total Blocks = 1646 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004761874057 -0.001051043312 -0.001668720647 2 -0.000913544861 0.000462487374 0.001806113095 3 0.000913544861 -0.000462487374 0.001806113095 4 0.004761874057 0.001051043312 -0.001668720647 5 -0.000426923147 -0.000740403680 -0.000492747942 6 0.000244943395 0.000929541829 0.000254290351 7 0.000030588651 0.000516289126 0.000105265778 8 -0.000030588651 -0.000516289126 0.000105265778 9 0.000426923147 0.000740403680 -0.000492747942 10 -0.000244943395 -0.000929541829 0.000254290351 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:01 2024 Module time: user time = 2.73 seconds = 0.05 minutes system time = 0.09 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3206.10 seconds = 53.43 minutes system time = 146.87 seconds = 2.45 minutes total time = 3488 seconds = 58.13 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.51 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3300765556085242, -2.102896743974262, 1.3236743421776977, 2.1996374579517872, -2.113200590228657, 2.607360934573074, -0.4797115590335263, 2.8554809501626437, -2.607360934573074, 0.4797115590335263, 2.8554809501626437, -3.669781005260506, 0.3300765556085242, -2.102896743974262, -1.3236743421776977, -2.1996374579517872, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:01 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.330076555609 -2.102896743974 1.007825032230 H 1.323674342178 2.199637457952 -2.113200590229 1.007825032230 H 2.607360934573 -0.479711559034 2.855480950163 1.007825032230 H -2.607360934573 0.479711559034 2.855480950163 1.007825032230 H -3.669781005261 0.330076555609 -2.102896743974 1.007825032230 H -1.323674342178 -2.199637457952 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48171 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14441.36543 B = 9201.55621 C = 6101.05653 [MHz] Nuclear repulsion = 109.612904813006907 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8704955031E-04. Reciprocal condition number of the overlap matrix is 2.2660882707E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23687409695998 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43857669357809 -2.01703e-01 1.39666e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07295312240680 3.65624e-01 1.87428e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226058608409 -7.89307e-01 9.74556e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197432985958 2.86256e-04 1.01948e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86400087805404 -2.02655e-03 2.23802e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410713665987 -1.06259e-04 2.23758e-05 DIIS @DF-RKS iter 7: -155.86410832276223 -1.18610e-06 2.33775e-06 DIIS @DF-RKS iter 8: -155.86410833957052 -1.68083e-08 3.66065e-07 DIIS @DF-RKS iter 9: -155.86410834017317 -6.02654e-10 5.36932e-08 DIIS @DF-RKS iter 10: -155.86410834019523 -2.20552e-11 1.23152e-08 DIIS @DF-RKS iter 11: -155.86410834019566 -4.26326e-13 1.51668e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999746968 ; deviation = -2.530e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193844 1B -10.193835 2A -10.180383 2B -10.179774 3A -0.839473 3B -0.693717 4A -0.633269 4B -0.536252 5A -0.496303 5B -0.440500 6A -0.424600 6B -0.379577 7A -0.370844 7B -0.250086 8A -0.247206 Virtual: 8B -0.034109 9A 0.006050 10A 0.031691 11A 0.038119 9B 0.047002 10B 0.056972 11B 0.074315 12A 0.083741 13A 0.099938 14A 0.101668 12B 0.102282 15A 0.124794 13B 0.139733 16A 0.153150 14B 0.153671 15B 0.173339 17A 0.179606 16B 0.179882 18A 0.221845 17B 0.241372 18B 0.264339 19A 0.275419 19B 0.284070 20A 0.305883 21A 0.319174 20B 0.362878 21B 0.436469 22A 0.597629 22B 0.670462 23A 0.688804 23B 0.696244 24A 0.706885 24B 0.735279 25A 0.739672 25B 0.743033 26A 0.760605 26B 0.844150 27A 0.867869 27B 0.887423 28A 0.940791 29A 0.981252 28B 0.985666 29B 1.038122 30A 1.062620 30B 1.097741 31A 1.110408 31B 1.136088 32A 1.167846 32B 1.261011 33A 1.473992 33B 1.496096 34A 1.738021 34B 1.774023 35A 1.852020 35B 1.879164 36A 1.937858 36B 2.036983 37B 2.057749 37A 2.059028 38A 2.149696 38B 2.158579 39A 2.205954 39B 2.405176 40A 2.471931 41A 2.527548 40B 2.570114 42A 2.660786 41B 2.832195 42B 2.919800 43B 4.212294 43A 4.228517 44A 4.296873 44B 4.466376 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410834019566 => Energetics <= Nuclear Repulsion Energy = 109.6129048130069066 One-Electron Energy = -425.0724063403732771 Two-Electron Energy = 178.8166850656000975 DFT Exchange-Correlation Energy = -19.2212918784294118 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641083401956564 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2077875 -1.3144426 -0.1066552 Magnitude : 0.1066552 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:04 2024 Module time: user time = 9.34 seconds = 0.16 minutes system time = 0.50 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3215.68 seconds = 53.59 minutes system time = 147.38 seconds = 2.46 minutes total time = 3491 seconds = 58.18 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:04 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.330076555609 -2.102896743974 1.007825032230 H 1.323674342178 2.199637457952 -2.113200590229 1.007825032230 H 2.607360934573 -0.479711559034 2.855480950163 1.007825032230 H -2.607360934573 0.479711559034 2.855480950163 1.007825032230 H -3.669781005261 0.330076555609 -2.102896743974 1.007825032230 H -1.323674342178 -2.199637457952 -2.113200590229 1.007825032230 Nuclear repulsion = 109.612904813006907 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004764113360 -0.000727912656 -0.002258295728 2 -0.001143829139 0.000614769505 0.001869876071 3 0.001143829139 -0.000614769505 0.001869876071 4 0.004764113360 0.000727912656 -0.002258295728 5 -0.000991676430 -0.000240901188 -0.000333527232 6 0.000771352965 0.000134107190 0.000506789494 7 0.000088127610 0.000397452101 0.000219327956 8 -0.000088127610 -0.000397452101 0.000219327956 9 0.000991676430 0.000240901188 -0.000333527232 10 -0.000771352965 -0.000134107190 0.000506789494 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:04 2024 Module time: user time = 2.53 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3218.21 seconds = 53.64 minutes system time = 147.46 seconds = 2.46 minutes total time = 3491 seconds = 58.18 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.28 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.105772266714397, 1.3221935888287097, 2.200527173202074, -2.1117628288585895, 2.6076825557652312, -0.47795682738350614, 2.8569187115327117, -2.6076825557652312, 0.47795682738350614, 2.8569187115327117, -3.669781005260506, 0.3325737939795233, -2.105772266714397, -1.3221935888287097, -2.200527173202074, -2.1117628288585895], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:04 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.105772266714 1.007825032230 H 1.322193588829 2.200527173202 -2.111762828859 1.007825032230 H 2.607682555765 -0.477956827384 2.856918711533 1.007825032230 H -2.607682555765 0.477956827384 2.856918711533 1.007825032230 H -3.669781005261 0.332573793980 -2.105772266714 1.007825032230 H -1.322193588829 -2.200527173202 -2.111762828859 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48156 B = 0.30693 C = 0.20350 [cm^-1] Rotational constants: A = 14436.72959 B = 9201.40031 C = 6100.63165 [MHz] Nuclear repulsion = 109.599537732054614 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8703111744E-04. Reciprocal condition number of the overlap matrix is 2.2660099398E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23596476004357 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43831865585727 -2.02354e-01 1.39696e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07120524109925 3.67113e-01 1.87609e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225665875241 -7.91051e-01 9.73692e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196903014456 2.87629e-04 1.01905e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399391605116 -2.02489e-03 2.23437e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86409981673583 -1.05901e-04 2.24114e-05 DIIS @DF-RKS iter 7: -155.86410100681286 -1.19008e-06 2.33317e-06 DIIS @DF-RKS iter 8: -155.86410102358610 -1.67732e-08 3.66530e-07 DIIS @DF-RKS iter 9: -155.86410102419043 -6.04331e-10 5.37373e-08 DIIS @DF-RKS iter 10: -155.86410102421252 -2.20837e-11 1.22559e-08 DIIS @DF-RKS iter 11: -155.86410102421320 -6.82121e-13 1.51626e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999753488 ; deviation = -2.465e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194043 1B -10.194034 2A -10.180431 2B -10.179821 3A -0.839494 3B -0.693608 4A -0.633143 4B -0.536077 5A -0.496154 5B -0.440542 6A -0.424535 6B -0.379503 7A -0.370854 7B -0.250078 8A -0.247169 Virtual: 8B -0.034115 9A 0.006034 10A 0.031680 11A 0.038104 9B 0.047000 10B 0.056974 11B 0.074250 12A 0.083712 13A 0.099921 14A 0.101600 12B 0.102280 15A 0.124769 13B 0.139702 16A 0.153125 14B 0.153621 15B 0.173217 17A 0.179595 16B 0.179855 18A 0.221500 17B 0.241221 18B 0.264288 19A 0.275238 19B 0.283855 20A 0.305715 21A 0.319045 20B 0.362851 21B 0.436447 22A 0.597609 22B 0.670462 23A 0.688844 23B 0.696337 24A 0.706896 24B 0.735186 25A 0.739721 25B 0.743110 26A 0.760654 26B 0.844038 27A 0.867811 27B 0.887611 28A 0.940753 29A 0.980576 28B 0.985669 29B 1.037549 30A 1.062096 30B 1.097744 31A 1.110294 31B 1.136311 32A 1.167741 32B 1.261199 33A 1.474441 33B 1.495517 34A 1.737640 34B 1.774238 35A 1.851188 35B 1.879264 36A 1.937871 36B 2.036850 37B 2.056423 37A 2.059187 38A 2.149786 38B 2.158798 39A 2.205913 39B 2.404535 40A 2.471707 41A 2.526306 40B 2.570090 42A 2.660846 41B 2.832219 42B 2.919321 43B 4.212066 43A 4.228127 44A 4.296754 44B 4.466279 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410102421320 => Energetics <= Nuclear Repulsion Energy = 109.5995377320546140 One-Electron Energy = -425.0467965202500409 Two-Electron Energy = 178.8033168123760959 DFT Exchange-Correlation Energy = -19.2201590483938602 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641010242131983 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2075371 -1.3144426 -0.1069055 Magnitude : 0.1069055 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:07 2024 Module time: user time = 9.38 seconds = 0.16 minutes system time = 0.51 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3227.83 seconds = 53.80 minutes system time = 147.98 seconds = 2.47 minutes total time = 3494 seconds = 58.23 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:07 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.105772266714 1.007825032230 H 1.322193588829 2.200527173202 -2.111762828859 1.007825032230 H 2.607682555765 -0.477956827384 2.856918711533 1.007825032230 H -2.607682555765 0.477956827384 2.856918711533 1.007825032230 H -3.669781005261 0.332573793980 -2.105772266714 1.007825032230 H -1.322193588829 -2.200527173202 -2.111762828859 1.007825032230 Nuclear repulsion = 109.599537732054614 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005031227592 -0.000593483321 -0.001754555880 2 -0.001222282092 0.000680187421 0.001479204151 3 0.001222282092 -0.000680187421 0.001479204151 4 0.005031227592 0.000593483321 -0.001754555880 5 -0.000384318244 -0.000620329232 -0.000690634351 6 0.000580563073 0.000333730388 0.000505332452 7 0.000273703354 0.000374413666 0.000464883091 8 -0.000273703354 -0.000374413666 0.000464883091 9 0.000384318244 0.000620329232 -0.000690634351 10 -0.000580563073 -0.000333730388 0.000505332452 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:08 2024 Module time: user time = 2.55 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3230.39 seconds = 53.84 minutes system time = 148.06 seconds = 2.47 minutes total time = 3495 seconds = 58.25 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.27 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.100021221234127, 1.3221935888287097, 2.200527173202074, -2.1146383515987246, 2.6076825557652312, -0.47795682738350614, 2.8540431887925766, -2.6076825557652312, 0.47795682738350614, 2.8540431887925766, -3.669781005260506, 0.3325737939795233, -2.100021221234127, -1.3221935888287097, -2.200527173202074, -2.1146383515987246], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:08 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.100021221234 1.007825032230 H 1.322193588829 2.200527173202 -2.114638351599 1.007825032230 H 2.607682555765 -0.477956827384 2.854043188793 1.007825032230 H -2.607682555765 0.477956827384 2.854043188793 1.007825032230 H -3.669781005261 0.332573793980 -2.100021221234 1.007825032230 H -1.322193588829 -2.200527173202 -2.114638351599 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48178 B = 0.30693 C = 0.20353 [cm^-1] Rotational constants: A = 14443.35664 B = 9201.40031 C = 6101.81474 [MHz] Nuclear repulsion = 109.614329848971948 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8698704669E-04. Reciprocal condition number of the overlap matrix is 2.2653131202E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23685586201941 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43855852856984 -2.01703e-01 1.39669e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07298634489993 3.65572e-01 1.87417e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226017472057 -7.89274e-01 9.74622e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197317814592 2.86997e-04 1.01987e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86400137627459 -2.02820e-03 2.23722e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410754799329 -1.06172e-04 2.23892e-05 DIIS @DF-RKS iter 7: -155.86410873592564 -1.18793e-06 2.33609e-06 DIIS @DF-RKS iter 8: -155.86410875274058 -1.68149e-08 3.66417e-07 DIIS @DF-RKS iter 9: -155.86410875334604 -6.05468e-10 5.36613e-08 DIIS @DF-RKS iter 10: -155.86410875336821 -2.21689e-11 1.23246e-08 DIIS @DF-RKS iter 11: -155.86410875336881 -5.96856e-13 1.51845e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999743756 ; deviation = -2.562e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193898 1B -10.193889 2A -10.180279 2B -10.179670 3A -0.839448 3B -0.693705 4A -0.633170 4B -0.536198 5A -0.496396 5B -0.440551 6A -0.424559 6B -0.379489 7A -0.370877 7B -0.250083 8A -0.247132 Virtual: 8B -0.034113 9A 0.006032 10A 0.031717 11A 0.038150 9B 0.047002 10B 0.056996 11B 0.074310 12A 0.083712 13A 0.099970 14A 0.101622 12B 0.102294 15A 0.124812 13B 0.139745 16A 0.153136 14B 0.153604 15B 0.173310 17A 0.179572 16B 0.179881 18A 0.222058 17B 0.241294 18B 0.264209 19A 0.275536 19B 0.284083 20A 0.305639 21A 0.319098 20B 0.362930 21B 0.436508 22A 0.597595 22B 0.670530 23A 0.688875 23B 0.696310 24A 0.707005 24B 0.735312 25A 0.739725 25B 0.743061 26A 0.760515 26B 0.844239 27A 0.867862 27B 0.887770 28A 0.940966 29A 0.981356 28B 0.985542 29B 1.037461 30A 1.062032 30B 1.097910 31A 1.110471 31B 1.136277 32A 1.168126 32B 1.261251 33A 1.474504 33B 1.495846 34A 1.738294 34B 1.774297 35A 1.852266 35B 1.879079 36A 1.937739 36B 2.036807 37B 2.058413 37A 2.058991 38A 2.149628 38B 2.158731 39A 2.205877 39B 2.404333 40A 2.471564 41A 2.527377 40B 2.570383 42A 2.660541 41B 2.831946 42B 2.920352 43B 4.212175 43A 4.228438 44A 4.296937 44B 4.466510 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410875336881 => Energetics <= Nuclear Repulsion Energy = 109.6143298489719484 One-Electron Energy = -425.0759453089839326 Two-Electron Energy = 178.8187287032985466 DFT Exchange-Correlation Energy = -19.2212219966553555 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641087533688108 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2081044 -1.3144426 -0.1063382 Magnitude : 0.1063382 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:10 2024 Module time: user time = 9.44 seconds = 0.16 minutes system time = 0.54 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3240.08 seconds = 54.00 minutes system time = 148.60 seconds = 2.48 minutes total time = 3497 seconds = 58.28 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:10 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.100021221234 1.007825032230 H 1.322193588829 2.200527173202 -2.114638351599 1.007825032230 H 2.607682555765 -0.477956827384 2.854043188793 1.007825032230 H -2.607682555765 0.477956827384 2.854043188793 1.007825032230 H -3.669781005261 0.332573793980 -2.100021221234 1.007825032230 H -1.322193588829 -2.200527173202 -2.114638351599 1.007825032230 Nuclear repulsion = 109.614329848971948 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004493980947 -0.001186665039 -0.002171204682 2 -0.000834439005 0.000395867311 0.002197966817 3 0.000834439005 -0.000395867311 0.002197966817 4 0.004493980947 0.001186665039 -0.002171204682 5 -0.001035187978 -0.000360209368 -0.000135755921 6 0.000435570337 0.000730453980 0.000255192569 7 -0.000156925246 0.000540108167 -0.000142058384 8 0.000156925246 -0.000540108167 -0.000142058384 9 0.001035187978 0.000360209368 -0.000135755921 10 -0.000435570337 -0.000730453980 0.000255192569 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:11 2024 Module time: user time = 2.48 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3242.57 seconds = 54.04 minutes system time = 148.68 seconds = 2.48 minutes total time = 3498 seconds = 58.30 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.28 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.102896743974262, 1.31936640095309, 2.199589939655696, -2.113200590228657, 2.6073437572896303, -0.47980527649883836, 2.8554809501626437, -2.6073437572896303, 0.47980527649883836, 2.8554809501626437, -3.669781005260506, 0.3325737939795233, -2.102896743974262, -1.31936640095309, -2.199589939655696, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:11 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.319366400953 2.199589939656 -2.113200590229 1.007825032230 H 2.607343757290 -0.479805276499 2.855480950163 1.007825032230 H -2.607343757290 0.479805276499 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.319366400953 -2.199589939656 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48166 B = 0.30696 C = 0.20353 [cm^-1] Rotational constants: A = 14439.83974 B = 9202.49626 C = 6101.74218 [MHz] Nuclear repulsion = 109.609174588230687 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216068 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8697288095E-04. Reciprocal condition number of the overlap matrix is 2.2650935272E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23650113644405 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43842060355939 -2.01919e-01 1.39687e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07193144435681 3.66489e-01 1.87530e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225658257973 -7.90325e-01 9.76226e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86195969918163 2.96883e-04 1.02368e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86400443539881 -2.04474e-03 2.23470e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86411037814995 -1.05943e-04 2.24071e-05 DIIS @DF-RKS iter 7: -155.86411156783890 -1.18969e-06 2.33538e-06 DIIS @DF-RKS iter 8: -155.86411158465108 -1.68122e-08 3.66580e-07 DIIS @DF-RKS iter 9: -155.86411158525723 -6.06150e-10 5.37829e-08 DIIS @DF-RKS iter 10: -155.86411158527920 -2.19700e-11 1.22840e-08 DIIS @DF-RKS iter 11: -155.86411158527974 -5.40012e-13 1.51785e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999752968 ; deviation = -2.470e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193976 1B -10.193968 2A -10.180345 2B -10.179735 3A -0.839489 3B -0.693621 4A -0.633165 4B -0.536089 5A -0.496253 5B -0.440612 6A -0.424560 6B -0.379477 7A -0.370863 7B -0.250086 8A -0.247145 Virtual: 8B -0.034122 9A 0.006083 10A 0.031706 11A 0.038121 9B 0.046996 10B 0.056992 11B 0.074275 12A 0.083701 13A 0.099953 14A 0.101570 12B 0.102285 15A 0.124791 13B 0.139719 16A 0.153121 14B 0.153590 15B 0.173277 17A 0.179585 16B 0.179837 18A 0.221773 17B 0.241149 18B 0.264096 19A 0.275382 19B 0.283989 20A 0.305630 21A 0.319096 20B 0.362913 21B 0.436522 22A 0.597581 22B 0.670553 23A 0.688826 23B 0.696419 24A 0.706919 24B 0.735338 25A 0.739680 25B 0.743180 26A 0.760607 26B 0.844290 27A 0.867846 27B 0.887403 28A 0.940963 29A 0.980986 28B 0.985545 29B 1.037328 30A 1.061869 30B 1.097789 31A 1.110410 31B 1.136083 32A 1.168472 32B 1.261183 33A 1.474192 33B 1.496194 34A 1.737761 34B 1.773520 35A 1.851666 35B 1.880230 36A 1.937836 36B 2.036699 37B 2.057422 37A 2.059018 38A 2.150157 38B 2.158735 39A 2.205903 39B 2.404083 40A 2.471613 41A 2.526888 40B 2.570136 42A 2.660725 41B 2.832184 42B 2.919583 43B 4.212010 43A 4.228250 44A 4.296866 44B 4.466340 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86411158527974 => Energetics <= Nuclear Repulsion Energy = 109.6091745882306867 One-Electron Energy = -425.0659741125186883 Two-Electron Energy = 178.8133157086845131 DFT Exchange-Correlation Energy = -19.2206277696762804 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641115852797441 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2070774 -1.3144426 -0.1073653 Magnitude : 0.1073653 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:13 2024 Module time: user time = 9.23 seconds = 0.15 minutes system time = 0.48 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3252.06 seconds = 54.20 minutes system time = 149.17 seconds = 2.49 minutes total time = 3500 seconds = 58.33 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:13 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.319366400953 2.199589939656 -2.113200590229 1.007825032230 H 2.607343757290 -0.479805276499 2.855480950163 1.007825032230 H -2.607343757290 0.479805276499 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.319366400953 -2.199589939656 -2.113200590229 1.007825032230 Nuclear repulsion = 109.609174588230687 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216068 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004809427151 -0.000948123128 -0.002129481643 2 -0.001204365087 0.000609647079 0.001892790470 3 0.001204365087 -0.000609647079 0.001892790470 4 0.004809427151 0.000948123128 -0.002129481643 5 -0.000701696487 -0.000545186510 -0.000389806314 6 0.000392016518 0.000583865601 0.000400419507 7 0.000085869972 0.000404725529 0.000230289197 8 -0.000085869972 -0.000404725529 0.000230289197 9 0.000701696487 0.000545186510 -0.000389806314 10 -0.000392016518 -0.000583865601 0.000400419507 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:14 2024 Module time: user time = 2.59 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3254.66 seconds = 54.24 minutes system time = 149.24 seconds = 2.49 minutes total time = 3501 seconds = 58.35 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.26 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.102896743974262, 1.3250207767043294, 2.2014644067484523, -2.113200590228657, 2.608021354240832, -0.47610837826817387, 2.8554809501626437, -2.608021354240832, 0.47610837826817387, 2.8554809501626437, -3.669781005260506, 0.3325737939795233, -2.102896743974262, -1.3250207767043294, -2.2014644067484523, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:14 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.325020776704 2.201464406748 -2.113200590229 1.007825032230 H 2.608021354241 -0.476108378268 2.855480950163 1.007825032230 H -2.608021354241 0.476108378268 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.325020776704 -2.201464406748 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48167 B = 0.30689 C = 0.20350 [cm^-1] Rotational constants: A = 14440.24978 B = 9200.30228 C = 6100.70435 [MHz] Nuclear repulsion = 109.604679082029890 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.516 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8704506864E-04. Reciprocal condition number of the overlap matrix is 2.2662273433E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23632068832396 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43845944668840 -2.02139e-01 1.39678e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07226533992238 3.66194e-01 1.87496e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226231811509 -7.89997e-01 9.72091e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86198453269071 2.77785e-04 1.01524e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399295348073 -2.00842e-03 2.23688e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86409908167553 -1.06128e-04 2.23934e-05 DIIS @DF-RKS iter 7: -155.86410026999050 -1.18831e-06 2.33387e-06 DIIS @DF-RKS iter 8: -155.86410028676605 -1.67755e-08 3.66366e-07 DIIS @DF-RKS iter 9: -155.86410028737018 -6.04132e-10 5.36160e-08 DIIS @DF-RKS iter 10: -155.86410028739209 -2.19131e-11 1.22962e-08 DIIS @DF-RKS iter 11: -155.86410028739257 -4.83169e-13 1.51688e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999744280 ; deviation = -2.557e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193965 1B -10.193956 2A -10.180365 2B -10.179755 3A -0.839452 3B -0.693692 4A -0.633148 4B -0.536185 5A -0.496297 5B -0.440482 6A -0.424535 6B -0.379516 7A -0.370868 7B -0.250075 8A -0.247156 Virtual: 8B -0.034107 9A 0.005983 10A 0.031691 11A 0.038133 9B 0.047006 10B 0.056977 11B 0.074285 12A 0.083724 13A 0.099937 14A 0.101652 12B 0.102290 15A 0.124789 13B 0.139729 16A 0.153140 14B 0.153635 15B 0.173250 17A 0.179582 16B 0.179898 18A 0.221785 17B 0.241366 18B 0.264402 19A 0.275394 19B 0.283947 20A 0.305724 21A 0.319045 20B 0.362868 21B 0.436431 22A 0.597623 22B 0.670438 23A 0.688892 23B 0.696228 24A 0.706983 24B 0.735159 25A 0.739767 25B 0.742993 26A 0.760561 26B 0.843987 27A 0.867827 27B 0.887980 28A 0.940756 29A 0.980947 28B 0.985667 29B 1.037681 30A 1.062256 30B 1.097859 31A 1.110355 31B 1.136509 32A 1.167396 32B 1.261266 33A 1.474754 33B 1.495169 34A 1.738170 34B 1.775015 35A 1.851792 35B 1.878110 36A 1.937773 36B 2.036959 37B 2.057411 37A 2.059156 38A 2.149255 38B 2.158793 39A 2.205888 39B 2.404785 40A 2.471657 41A 2.526795 40B 2.570337 42A 2.660662 41B 2.831981 42B 2.920090 43B 4.212232 43A 4.228316 44A 4.296825 44B 4.466449 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410028739257 => Energetics <= Nuclear Repulsion Energy = 109.6046790820298895 One-Electron Energy = -425.0567458084182135 Two-Electron Energy = 178.8087186320746866 DFT Exchange-Correlation Energy = -19.2207521930789014 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641002873925743 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2085635 -1.3144426 -0.1058792 Magnitude : 0.1058792 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:17 2024 Module time: user time = 9.27 seconds = 0.15 minutes system time = 0.50 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3264.20 seconds = 54.40 minutes system time = 149.75 seconds = 2.50 minutes total time = 3504 seconds = 58.40 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:17 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.325020776704 2.201464406748 -2.113200590229 1.007825032230 H 2.608021354241 -0.476108378268 2.855480950163 1.007825032230 H -2.608021354241 0.476108378268 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.325020776704 -2.201464406748 -2.113200590229 1.007825032230 Nuclear repulsion = 109.604679082029918 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004715978361 -0.000833057835 -0.001796014600 2 -0.000853577514 0.000466891887 0.001783278136 3 0.000853577514 -0.000466891887 0.001783278136 4 0.004715978361 0.000833057835 -0.001796014600 5 -0.000716758025 -0.000435527809 -0.000436248748 6 0.000623458389 0.000481532034 0.000359598912 7 0.000032114619 0.000509168536 0.000093543611 8 -0.000032114619 -0.000509168536 0.000093543611 9 0.000716758025 0.000435527809 -0.000436248748 10 -0.000623458389 -0.000481532034 0.000359598912 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:17 2024 Module time: user time = 2.52 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3266.73 seconds = 54.45 minutes system time = 149.82 seconds = 2.50 minutes total time = 3504 seconds = 58.40 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.23 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.102896743974262, 1.3221935888287097, 2.1973755961168275, -2.113200590228657, 2.6079659245624933, -0.47641079680682413, 2.8554809501626437, -2.6079659245624933, 0.47641079680682413, 2.8554809501626437, -3.669781005260506, 0.3325737939795233, -2.102896743974262, -1.3221935888287097, -2.1973755961168275, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:17 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.197375596117 -2.113200590229 1.007825032230 H 2.607965924562 -0.476410796807 2.855480950163 1.007825032230 H -2.607965924562 0.476410796807 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.197375596117 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48178 B = 0.30697 C = 0.20351 [cm^-1] Rotational constants: A = 14443.52259 B = 9202.71090 C = 6101.17915 [MHz] Nuclear repulsion = 109.619057573558422 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8704228863E-04. Reciprocal condition number of the overlap matrix is 2.2658288708E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23721047863808 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43864315960778 -2.01433e-01 1.39657e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07345361259178 3.65190e-01 1.87376e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225826205913 -7.88805e-01 9.74456e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197466522248 2.83597e-04 1.01877e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399816334495 -2.02350e-03 2.23681e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410430152733 -1.06138e-04 2.23623e-05 DIIS @DF-RKS iter 7: -155.86410548609717 -1.18457e-06 2.33360e-06 DIIS @DF-RKS iter 8: -155.86410550284421 -1.67470e-08 3.65832e-07 DIIS @DF-RKS iter 9: -155.86410550344553 -6.01318e-10 5.35009e-08 DIIS @DF-RKS iter 10: -155.86410550346736 -2.18279e-11 1.23408e-08 DIIS @DF-RKS iter 11: -155.86410550346818 -8.24230e-13 1.51650e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999749028 ; deviation = -2.510e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193811 1B -10.193803 2A -10.180355 2B -10.179746 3A -0.839503 3B -0.693718 4A -0.633289 4B -0.536273 5A -0.496294 5B -0.440601 6A -0.424723 6B -0.379536 7A -0.370906 7B -0.250149 8A -0.247106 Virtual: 8B -0.034134 9A 0.006142 10A 0.031689 11A 0.038124 9B 0.047003 10B 0.057015 11B 0.074294 12A 0.083732 13A 0.099963 14A 0.101653 12B 0.102307 15A 0.124788 13B 0.139716 16A 0.153178 14B 0.153686 15B 0.173329 17A 0.179622 16B 0.179886 18A 0.221777 17B 0.241288 18B 0.264432 19A 0.275468 19B 0.284097 20A 0.306036 21A 0.319053 20B 0.362929 21B 0.436447 22A 0.597563 22B 0.670508 23A 0.688858 23B 0.696330 24A 0.706773 24B 0.735148 25A 0.739757 25B 0.743092 26A 0.760561 26B 0.844137 27A 0.867885 27B 0.887940 28A 0.940778 29A 0.981062 28B 0.985988 29B 1.038070 30A 1.062545 30B 1.097931 31A 1.110497 31B 1.136190 32A 1.167824 32B 1.261119 33A 1.474725 33B 1.495442 34A 1.737845 34B 1.774038 35A 1.851764 35B 1.879695 36A 1.937829 36B 2.037121 37B 2.057426 37A 2.059285 38A 2.150160 38B 2.158805 39A 2.206039 39B 2.405195 40A 2.472247 41A 2.526949 40B 2.570316 42A 2.660658 41B 2.832127 42B 2.920091 43B 4.212201 43A 4.228564 44A 4.296906 44B 4.466391 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410550346818 => Energetics <= Nuclear Repulsion Energy = 109.6190575735584218 One-Electron Energy = -425.0842146132544030 Two-Electron Energy = 178.8226203372485088 DFT Exchange-Correlation Energy = -19.2215688010206733 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641055034681813 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2077404 -1.3144426 -0.1067022 Magnitude : 0.1067022 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:20 2024 Module time: user time = 9.51 seconds = 0.16 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3276.49 seconds = 54.61 minutes system time = 150.36 seconds = 2.51 minutes total time = 3507 seconds = 58.45 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:20 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.197375596117 -2.113200590229 1.007825032230 H 2.607965924562 -0.476410796807 2.855480950163 1.007825032230 H -2.607965924562 0.476410796807 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.197375596117 -2.113200590229 1.007825032230 Nuclear repulsion = 109.619057573558422 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005125842312 -0.000106945717 -0.002356035825 2 -0.001016333065 0.000462993283 0.001914518180 3 0.001016333065 -0.000462993283 0.001914518180 4 0.005125842312 0.000106945717 -0.002356035825 5 -0.000723444582 -0.000474833693 -0.000437349547 6 0.000834898506 -0.000297656770 0.000768818245 7 0.000038484785 0.000509973580 0.000114210191 8 -0.000038484785 -0.000509973580 0.000114210191 9 0.000723444582 0.000474833693 -0.000437349547 10 -0.000834898506 0.000297656770 0.000768818245 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:21 2024 Module time: user time = 2.64 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3279.13 seconds = 54.65 minutes system time = 150.44 seconds = 2.51 minutes total time = 3508 seconds = 58.47 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.35 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.102896743974262, 1.3221935888287097, 2.2036787502873207, -2.113200590228657, 2.607399186967969, -0.4795028579601882, 2.8554809501626437, -2.607399186967969, 0.4795028579601882, 2.8554809501626437, -3.669781005260506, 0.3325737939795233, -2.102896743974262, -1.3221935888287097, -2.2036787502873207, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:21 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.203678750287 -2.113200590229 1.007825032230 H 2.607399186968 -0.479502857960 2.855480950163 1.007825032230 H -2.607399186968 0.479502857960 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.203678750287 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48155 B = 0.30688 C = 0.20352 [cm^-1] Rotational constants: A = 14436.56405 B = 9200.08775 C = 6101.26810 [MHz] Nuclear repulsion = 109.594824586500877 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8697566269E-04. Reciprocal condition number of the overlap matrix is 2.2654916432E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23560832267560 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43823064904453 -2.02622e-01 1.39708e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07073427112644 3.67496e-01 1.87651e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225611358392 -7.91522e-01 9.73839e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196514271231 2.90971e-04 1.02011e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399458627608 -2.02944e-03 2.23481e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410052418040 -1.05938e-04 2.24383e-05 DIIS @DF-RKS iter 7: -155.86410171764274 -1.19346e-06 2.33566e-06 DIIS @DF-RKS iter 8: -155.86410173448351 -1.68408e-08 3.67117e-07 DIIS @DF-RKS iter 9: -155.86410173509231 -6.08793e-10 5.38981e-08 DIIS @DF-RKS iter 10: -155.86410173511445 -2.21405e-11 1.22392e-08 DIIS @DF-RKS iter 11: -155.86410173511513 -6.82121e-13 1.51809e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748084 ; deviation = -2.519e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194129 1B -10.194121 2A -10.180355 2B -10.179745 3A -0.839438 3B -0.693595 4A -0.633025 4B -0.536003 5A -0.496256 5B -0.440493 6A -0.424371 6B -0.379456 7A -0.370826 7B -0.250012 8A -0.247195 Virtual: 8B -0.034095 9A 0.005923 10A 0.031707 11A 0.038130 9B 0.046999 10B 0.056954 11B 0.074266 12A 0.083692 13A 0.099928 14A 0.101570 12B 0.102268 15A 0.124792 13B 0.139731 16A 0.153082 14B 0.153539 15B 0.173198 17A 0.179544 16B 0.179850 18A 0.221781 17B 0.241228 18B 0.264064 19A 0.275306 19B 0.283841 20A 0.305322 21A 0.319088 20B 0.362852 21B 0.436507 22A 0.597640 22B 0.670484 23A 0.688861 23B 0.696316 24A 0.707127 24B 0.735350 25A 0.739689 25B 0.743079 26A 0.760607 26B 0.844139 27A 0.867789 27B 0.887442 28A 0.940940 29A 0.980870 28B 0.985219 29B 1.036948 30A 1.061581 30B 1.097719 31A 1.110271 31B 1.136399 32A 1.168048 32B 1.261332 33A 1.474221 33B 1.495920 34A 1.738087 34B 1.774498 35A 1.851693 35B 1.878646 36A 1.937781 36B 2.036541 37B 2.057405 37A 2.058886 38A 2.149253 38B 2.158723 39A 2.205753 39B 2.403677 40A 2.471019 41A 2.526745 40B 2.570156 42A 2.660729 41B 2.832040 42B 2.919584 43B 4.212041 43A 4.228001 44A 4.296786 44B 4.466398 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410173511513 => Energetics <= Nuclear Repulsion Energy = 109.5948245865008772 One-Electron Energy = -425.0385475489752594 Two-Electron Energy = 178.7994349993910532 DFT Exchange-Correlation Energy = -19.2198137720317703 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641017351151277 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2079026 -1.3144426 -0.1065400 Magnitude : 0.1065400 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:24 2024 Module time: user time = 10.62 seconds = 0.18 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3290.01 seconds = 54.83 minutes system time = 150.98 seconds = 2.52 minutes total time = 3511 seconds = 58.52 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:24 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.203678750287 -2.113200590229 1.007825032230 H 2.607399186968 -0.479502857960 2.855480950163 1.007825032230 H -2.607399186968 0.479502857960 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.203678750287 -2.113200590229 1.007825032230 Nuclear repulsion = 109.594824586500877 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004403288132 -0.001666943510 -0.001574627822 2 -0.001042441727 0.000612631118 0.001762505624 3 0.001042441727 -0.000612631118 0.001762505624 4 0.004403288132 0.001666943510 -0.001574627822 5 -0.000695584149 -0.000505847999 -0.000388497937 6 0.000184809321 0.001356033824 -0.000003856738 7 0.000078551716 0.000404304218 0.000208685207 8 -0.000078551716 -0.000404304218 0.000208685207 9 0.000695584149 0.000505847999 -0.000388497937 10 -0.000184809321 -0.001356033824 -0.000003856738 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:24 2024 Module time: user time = 2.70 seconds = 0.05 minutes system time = 0.09 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3292.71 seconds = 54.88 minutes system time = 151.07 seconds = 2.52 minutes total time = 3511 seconds = 58.52 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.71 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.102896743974262, 1.3221935888287097, 2.200527173202074, -2.1156908659707736, 2.6076825557652312, -0.47795682738350614, 2.8579712259047607, -2.6076825557652312, 0.47795682738350614, 2.8579712259047607, -3.669781005260506, 0.3325737939795233, -2.102896743974262, -1.3221935888287097, -2.200527173202074, -2.1156908659707736], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:25 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.115690865971 1.007825032230 H 2.607682555765 -0.477956827384 2.857971225905 1.007825032230 H -2.607682555765 0.477956827384 2.857971225905 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.115690865971 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48148 B = 0.30693 C = 0.20348 [cm^-1] Rotational constants: A = 14434.28156 B = 9201.40031 C = 6100.19446 [MHz] Nuclear repulsion = 109.592465476398658 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8701226165E-04. Reciprocal condition number of the overlap matrix is 2.2660082257E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23553492980250 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43820615560111 -2.02671e-01 1.39712e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07058099282861 3.67625e-01 1.87674e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86226250756687 -7.91682e-01 9.73227e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197233710402 2.90170e-04 1.01924e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399796153086 -2.02562e-03 2.23629e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410405063324 -1.06089e-04 2.24329e-05 DIIS @DF-RKS iter 7: -155.86410524325547 -1.19262e-06 2.33457e-06 DIIS @DF-RKS iter 8: -155.86410526005045 -1.67950e-08 3.66761e-07 DIIS @DF-RKS iter 9: -155.86410526065575 -6.05297e-10 5.37769e-08 DIIS @DF-RKS iter 10: -155.86410526067795 -2.21974e-11 1.22341e-08 DIIS @DF-RKS iter 11: -155.86410526067846 -5.11591e-13 1.51626e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999740997 ; deviation = -2.590e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194059 1B -10.194051 2A -10.180474 2B -10.179864 3A -0.839450 3B -0.693586 4A -0.633128 4B -0.535967 5A -0.496154 5B -0.440438 6A -0.424581 6B -0.379519 7A -0.370749 7B -0.250103 8A -0.247126 Virtual: 8B -0.034147 9A 0.006012 10A 0.031687 11A 0.038085 9B 0.046991 10B 0.056957 11B 0.074268 12A 0.083699 13A 0.099932 14A 0.101605 12B 0.102265 15A 0.124764 13B 0.139691 16A 0.153104 14B 0.153555 15B 0.173268 17A 0.179555 16B 0.179884 18A 0.221584 17B 0.241162 18B 0.263940 19A 0.275297 19B 0.283834 20A 0.305513 21A 0.318984 20B 0.362888 21B 0.436378 22A 0.597643 22B 0.670510 23A 0.688834 23B 0.696241 24A 0.706971 24B 0.735315 25A 0.739708 25B 0.743017 26A 0.760633 26B 0.844072 27A 0.867640 27B 0.887558 28A 0.940629 29A 0.980846 28B 0.985585 29B 1.037349 30A 1.061966 30B 1.097812 31A 1.110177 31B 1.136089 32A 1.167662 32B 1.261326 33A 1.474400 33B 1.495577 34A 1.737646 34B 1.773598 35A 1.851093 35B 1.878705 36A 1.937779 36B 2.036682 37B 2.057364 37A 2.058533 38A 2.149396 38B 2.158627 39A 2.205963 39B 2.404337 40A 2.471431 41A 2.526665 40B 2.570076 42A 2.660667 41B 2.832202 42B 2.919069 43B 4.211938 43A 4.228083 44A 4.296696 44B 4.466173 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410526067846 => Energetics <= Nuclear Repulsion Energy = 109.5924654763986581 One-Electron Energy = -425.0334164002302373 Two-Electron Energy = 178.7966020734740482 DFT Exchange-Correlation Energy = -19.2197564103209544 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641052606784569 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2073801 -1.3144426 -0.1070626 Magnitude : 0.1070626 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:27 2024 Module time: user time = 9.16 seconds = 0.15 minutes system time = 0.51 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3302.11 seconds = 55.04 minutes system time = 151.59 seconds = 2.53 minutes total time = 3514 seconds = 58.57 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:27 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.115690865971 1.007825032230 H 2.607682555765 -0.477956827384 2.857971225905 1.007825032230 H -2.607682555765 0.477956827384 2.857971225905 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.115690865971 1.007825032230 Nuclear repulsion = 109.592465476398658 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216050 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004741392540 -0.001164011399 -0.001779945193 2 -0.001356776951 0.000605970892 0.001394743247 3 0.001356776951 -0.000605970892 0.001394743247 4 0.004741392540 0.001164011399 -0.001779945193 5 -0.000718638624 -0.000461207315 -0.000428888940 6 0.000422109784 0.000832184498 0.000112843194 7 0.000411476301 0.000307140230 0.000705400790 8 -0.000411476301 -0.000307140230 0.000705400790 9 0.000718638624 0.000461207315 -0.000428888940 10 -0.000422109784 -0.000832184498 0.000112843194 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:28 2024 Module time: user time = 2.52 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3304.64 seconds = 55.08 minutes system time = 151.67 seconds = 2.53 minutes total time = 3515 seconds = 58.58 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.102896743974262, 1.3221935888287097, 2.200527173202074, -2.1107103144865405, 2.6076825557652312, -0.47795682738350614, 2.8529906744205276, -2.6076825557652312, 0.47795682738350614, 2.8529906744205276, -3.669781005260506, 0.3325737939795233, -2.102896743974262, -1.3221935888287097, -2.200527173202074, -2.1107103144865405], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:28 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.110710314487 1.007825032230 H 2.607682555765 -0.477956827384 2.852990674421 1.007825032230 H -2.607682555765 0.477956827384 2.852990674421 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.110710314487 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48186 B = 0.30693 C = 0.20355 [cm^-1] Rotational constants: A = 14445.80775 B = 9201.40031 C = 6102.25216 [MHz] Nuclear repulsion = 109.621409636099173 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216054 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8700595497E-04. Reciprocal condition number of the overlap matrix is 2.2653154248E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23728522267243 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43866961400997 -2.01384e-01 1.39653e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07360774452889 3.65062e-01 1.87353e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225311311912 -7.88645e-01 9.75086e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196869173622 2.84421e-04 1.01966e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399611321991 -2.02742e-03 2.23530e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410209688987 -1.05984e-04 2.23678e-05 DIIS @DF-RKS iter 7: -155.86410328229539 -1.18541e-06 2.33469e-06 DIIS @DF-RKS iter 8: -155.86410329908810 -1.67927e-08 3.66188e-07 DIIS @DF-RKS iter 9: -155.86410329969294 -6.04842e-10 5.36226e-08 DIIS @DF-RKS iter 10: -155.86410329971474 -2.17995e-11 1.23467e-08 DIIS @DF-RKS iter 11: -155.86410329971548 -7.38964e-13 1.51833e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999756366 ; deviation = -2.436e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193881 1B -10.193873 2A -10.180236 2B -10.179626 3A -0.839492 3B -0.693726 4A -0.633185 4B -0.536309 5A -0.496397 5B -0.440655 6A -0.424513 6B -0.379473 7A -0.370983 7B -0.250058 8A -0.247175 Virtual: 8B -0.034082 9A 0.006054 10A 0.031709 11A 0.038169 9B 0.047011 10B 0.057012 11B 0.074293 12A 0.083725 13A 0.099959 14A 0.101617 12B 0.102309 15A 0.124816 13B 0.139756 16A 0.153157 14B 0.153670 15B 0.173259 17A 0.179611 16B 0.179852 18A 0.221973 17B 0.241353 18B 0.264559 19A 0.275479 19B 0.284102 20A 0.305841 21A 0.319158 20B 0.362893 21B 0.436576 22A 0.597561 22B 0.670482 23A 0.688885 23B 0.696406 24A 0.706930 24B 0.735183 25A 0.739738 25B 0.743153 26A 0.760536 26B 0.844205 27A 0.868033 27B 0.887821 28A 0.941090 29A 0.981087 28B 0.985624 29B 1.037663 30A 1.062160 30B 1.097845 31A 1.110590 31B 1.136499 32A 1.168205 32B 1.261124 33A 1.474545 33B 1.495785 34A 1.738286 34B 1.774940 35A 1.852365 35B 1.879637 36A 1.937831 36B 2.036979 37B 2.057466 37A 2.059641 38A 2.150022 38B 2.158903 39A 2.205826 39B 2.404530 40A 2.471839 41A 2.527020 40B 2.570397 42A 2.660720 41B 2.831963 42B 2.920607 43B 4.212304 43A 4.228482 44A 4.296995 44B 4.466617 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410329971548 => Energetics <= Nuclear Repulsion Energy = 109.6214096360991732 One-Electron Energy = -425.0893365900702747 Two-Electron Energy = 178.8254488241965419 DFT Exchange-Correlation Energy = -19.2216251699409497 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641032997154809 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2082593 -1.3144426 -0.1061834 Magnitude : 0.1061834 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:30 2024 Module time: user time = 9.37 seconds = 0.16 minutes system time = 0.49 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3314.25 seconds = 55.24 minutes system time = 152.16 seconds = 2.54 minutes total time = 3517 seconds = 58.62 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:30 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.110710314487 1.007825032230 H 2.607682555765 -0.477956827384 2.852990674421 1.007825032230 H -2.607682555765 0.477956827384 2.852990674421 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.110710314487 1.007825032230 Nuclear repulsion = 109.621409636099173 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216054 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004784596533 -0.000615157620 -0.002145824925 2 -0.000698444289 0.000469315632 0.002283814314 3 0.000698444289 -0.000469315632 0.002283814314 4 0.004784596533 0.000615157620 -0.002145824925 5 -0.000699975326 -0.000519637360 -0.000397151347 6 0.000594340881 0.000231237823 0.000647549376 7 -0.000296618913 0.000608138142 -0.000384172436 8 0.000296618913 -0.000608138142 -0.000384172436 9 0.000699975326 0.000519637360 -0.000397151347 10 -0.000594340881 -0.000231237823 0.000647549376 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:31 2024 Module time: user time = 2.54 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3316.79 seconds = 55.28 minutes system time = 152.23 seconds = 2.54 minutes total time = 3518 seconds = 58.63 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.29 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.102896743974262, 1.3221935888287097, 2.200527173202074, -2.113200590228657, 2.6042184802907182, -0.4773219040413398, 2.8554809501626437, -2.6042184802907182, 0.4773219040413398, 2.8554809501626437, -3.669781005260506, 0.3325737939795233, -2.102896743974262, -1.3221935888287097, -2.200527173202074, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:31 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.113200590229 1.007825032230 H 2.604218480291 -0.477321904041 2.855480950163 1.007825032230 H -2.604218480291 0.477321904041 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48168 B = 0.30698 C = 0.20354 [cm^-1] Rotational constants: A = 14440.48152 B = 9203.16523 C = 6101.92168 [MHz] Nuclear repulsion = 109.617449037239638 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216042 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8703360058E-04. Reciprocal condition number of the overlap matrix is 2.2657971986E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23703204678662 -1.55237e+02 0.00000e+00 @DF-RKS iter 1: -155.43861589259609 -2.01584e-01 1.39659e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07330238897296 3.65314e-01 1.87381e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225623018032 -7.88954e-01 9.74317e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86197080659088 2.85424e-04 1.01924e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399674491835 -2.02594e-03 2.23430e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410262046948 -1.05876e-04 2.23763e-05 DIIS @DF-RKS iter 7: -155.86410380685805 -1.18639e-06 2.33531e-06 DIIS @DF-RKS iter 8: -155.86410382366876 -1.68107e-08 3.66404e-07 DIIS @DF-RKS iter 9: -155.86410382427459 -6.05837e-10 5.35590e-08 DIIS @DF-RKS iter 10: -155.86410382429668 -2.20837e-11 1.23013e-08 DIIS @DF-RKS iter 11: -155.86410382429713 -4.54747e-13 1.51743e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999747608 ; deviation = -2.524e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193961 1B -10.193953 2A -10.180188 2B -10.179578 3A -0.839463 3B -0.693652 4A -0.633248 4B -0.536279 5A -0.496408 5B -0.440531 6A -0.424556 6B -0.379646 7A -0.370804 7B -0.250066 8A -0.247132 Virtual: 8B -0.034114 9A 0.006046 10A 0.031709 11A 0.038142 9B 0.047042 10B 0.056999 11B 0.074304 12A 0.083748 13A 0.099956 14A 0.101632 12B 0.102293 15A 0.124824 13B 0.139737 16A 0.153149 14B 0.153620 15B 0.173275 17A 0.179575 16B 0.179861 18A 0.222081 17B 0.241396 18B 0.264435 19A 0.275362 19B 0.284161 20A 0.305698 21A 0.319196 20B 0.362843 21B 0.436468 22A 0.597614 22B 0.670508 23A 0.688770 23B 0.696347 24A 0.706952 24B 0.735324 25A 0.739764 25B 0.743077 26A 0.760431 26B 0.844139 27A 0.867940 27B 0.888088 28A 0.941280 29A 0.980993 28B 0.985745 29B 1.037555 30A 1.062003 30B 1.098308 31A 1.110468 31B 1.136522 32A 1.167772 32B 1.261212 33A 1.474541 33B 1.496049 34A 1.738326 34B 1.774293 35A 1.852327 35B 1.879188 36A 1.937916 36B 2.036791 37B 2.057426 37A 2.058971 38A 2.149765 38B 2.158843 39A 2.205970 39B 2.404484 40A 2.471683 41A 2.527142 40B 2.570419 42A 2.660869 41B 2.832322 42B 2.920395 43B 4.212158 43A 4.228390 44A 4.297037 44B 4.466636 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410382429713 => Energetics <= Nuclear Repulsion Energy = 109.6174490372396377 One-Electron Energy = -425.0817878069138942 Two-Electron Energy = 178.8216621008067193 DFT Exchange-Correlation Energy = -19.2214271554295806 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641038242971320 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2086260 -1.3144426 -0.1058166 Magnitude : 0.1058166 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:34 2024 Module time: user time = 9.17 seconds = 0.15 minutes system time = 0.47 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3326.22 seconds = 55.44 minutes system time = 152.71 seconds = 2.55 minutes total time = 3521 seconds = 58.68 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:34 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.113200590229 1.007825032230 H 2.604218480291 -0.477321904041 2.855480950163 1.007825032230 H -2.604218480291 0.477321904041 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.113200590229 1.007825032230 Nuclear repulsion = 109.617449037239638 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216042 Total Blocks = 1644 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004797417021 -0.000868555390 -0.001964078321 2 -0.000408620379 0.000365314463 0.002376791542 3 0.000408620379 -0.000365314463 0.002376791542 4 0.004797417021 0.000868555390 -0.001964078321 5 -0.000711833546 -0.000495622006 -0.000406020399 6 0.000507203321 0.000533480035 0.000374849645 7 -0.000570804477 0.000642338124 -0.000377369860 8 0.000570804477 -0.000642338124 -0.000377369860 9 0.000711833546 0.000495622006 -0.000406020399 10 -0.000507203321 -0.000533480035 0.000374849645 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:34 2024 Module time: user time = 2.69 seconds = 0.04 minutes system time = 0.09 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3328.92 seconds = 55.48 minutes system time = 152.80 seconds = 2.55 minutes total time = 3521 seconds = 58.68 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.26 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277062, -1.214562168653515, 1.3068380619783184, -0.004144623880119972, 1.3317946785452168, -1.3068380619783184, 0.004144623880119972, 1.3317946785452168, -1.9867995101097786, -0.4827500138277062, -1.214562168653515, 3.669781005260506, -0.3325737939795233, -2.102896743974262, 1.3221935888287097, 2.200527173202074, -2.113200590228657, 2.611146631239744, -0.4785917507256724, 2.8554809501626437, -2.611146631239744, 0.4785917507256724, 2.8554809501626437, -3.669781005260506, 0.3325737939795233, -2.102896743974262, -1.3221935888287097, -2.200527173202074, -2.113200590228657], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:34 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.113200590229 1.007825032230 H 2.611146631240 -0.478591750726 2.855480950163 1.007825032230 H -2.611146631240 0.478591750726 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.113200590229 1.007825032230 Running in c2 symmetry. Rotational constants: A = 0.48165 B = 0.30687 C = 0.20349 [cm^-1] Rotational constants: A = 14439.60859 B = 9199.63372 C = 6100.52482 [MHz] Nuclear repulsion = 109.596429650863712 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216060 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8698438676E-04. Reciprocal condition number of the overlap matrix is 2.2655236930E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 44 44 B 44 44 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23578774441586 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43825888014212 -2.02471e-01 1.39706e-02 DIIS/ADIIS @DF-RKS iter 2: -155.07088397455519 3.67375e-01 1.87646e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86225879271359 -7.91375e-01 9.74011e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86196956717544 2.89226e-04 1.01969e-03 DIIS/ADIIS @DF-RKS iter 5: -155.86399678877302 -2.02722e-03 2.23727e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410298467538 -1.06196e-04 2.24243e-05 DIIS @DF-RKS iter 7: -155.86410417630736 -1.19163e-06 2.33396e-06 DIIS @DF-RKS iter 8: -155.86410419308461 -1.67772e-08 3.66549e-07 DIIS @DF-RKS iter 9: -155.86410419368906 -6.04444e-10 5.38415e-08 DIIS @DF-RKS iter 10: -155.86410419371109 -2.20268e-11 1.22800e-08 DIIS @DF-RKS iter 11: -155.86410419371177 -6.82121e-13 1.51730e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999749594 ; deviation = -2.504e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193980 1B -10.193971 2A -10.180522 2B -10.179913 3A -0.839479 3B -0.693660 4A -0.633066 4B -0.535996 5A -0.496142 5B -0.440562 6A -0.424538 6B -0.379346 7A -0.370927 7B -0.250095 8A -0.247169 Virtual: 8B -0.034115 9A 0.006020 10A 0.031687 11A 0.038112 9B 0.046960 10B 0.056970 11B 0.074256 12A 0.083676 13A 0.099935 14A 0.101590 12B 0.102281 15A 0.124756 13B 0.139710 16A 0.153112 14B 0.153606 15B 0.173252 17A 0.179591 16B 0.179875 18A 0.221476 17B 0.241116 18B 0.264061 19A 0.275413 19B 0.283780 20A 0.305657 21A 0.318946 20B 0.362938 21B 0.436486 22A 0.597591 22B 0.670483 23A 0.688948 23B 0.696300 24A 0.706948 24B 0.735175 25A 0.739682 25B 0.743094 26A 0.760739 26B 0.844139 27A 0.867732 27B 0.887295 28A 0.940439 29A 0.980941 28B 0.985468 29B 1.037453 30A 1.062124 30B 1.097341 31A 1.110296 31B 1.136074 32A 1.168097 32B 1.261238 33A 1.474404 33B 1.495315 34A 1.737602 34B 1.774244 35A 1.851132 35B 1.879153 36A 1.937696 36B 2.036869 37B 2.057404 37A 2.059203 38A 2.149649 38B 2.158686 39A 2.205820 39B 2.404386 40A 2.471588 41A 2.526540 40B 2.570053 42A 2.660521 41B 2.831840 42B 2.919283 43B 4.212083 43A 4.228175 44A 4.296656 44B 4.466154 Final Occupation by Irrep: A B DOCC [ 8, 7 ] NA [ 8, 7 ] NB [ 8, 7 ] @DF-RKS Final Energy: -155.86410419371177 => Energetics <= Nuclear Repulsion Energy = 109.5964296508637119 One-Electron Energy = -425.0409697889047038 Two-Electron Energy = 178.8003906796446643 DFT Exchange-Correlation Energy = -19.2199547353154152 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641041937117677 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 1.2070117 -1.3144426 -0.1074310 Magnitude : 0.1074310 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:37 2024 Module time: user time = 9.26 seconds = 0.15 minutes system time = 0.48 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3338.43 seconds = 55.64 minutes system time = 153.29 seconds = 2.55 minutes total time = 3524 seconds = 58.73 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:37 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.200527173202 -2.113200590229 1.007825032230 H 2.611146631240 -0.478591750726 2.855480950163 1.007825032230 H -2.611146631240 0.478591750726 2.855480950163 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.200527173202 -2.113200590229 1.007825032230 Nuclear repulsion = 109.596429650863712 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216060 Total Blocks = 1650 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004728528436 -0.000911185129 -0.001962186685 2 -0.001647228405 0.000709680375 0.001304851729 3 0.001647228405 -0.000709680375 0.001304851729 4 0.004728528436 0.000911185129 -0.001962186685 5 -0.000706917528 -0.000485103730 -0.000419924896 6 0.000509103796 0.000530646249 0.000385807515 7 0.000685981969 0.000273001402 0.000695650730 8 -0.000685981969 -0.000273001402 0.000695650730 9 0.000706917528 0.000485103730 -0.000419924896 10 -0.000509103796 -0.000530646249 0.000385807515 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:38 2024 Module time: user time = 2.50 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3340.93 seconds = 55.68 minutes system time = 153.36 seconds = 2.56 minutes total time = 3525 seconds = 58.75 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.22 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9861281059816909, 0.48271460363889845, -1.2142639200618113, 1.307317867365545, -0.00410587608343432, 1.332000222958498, -1.3063582565910916, 0.004183371676805783, 1.3315891341319357, -1.9874709142378661, -0.48278542401651375, -1.2148604172452189, 3.67080071461193, -0.33263507528793584, -2.10231020034526, 1.3232149178561845, 2.200465591812987, -2.1130568390919673, 2.6079228507694157, -0.47787370501121795, 2.8559047750609734, -2.607442260761047, 0.4780399497557946, 2.8550571252643144, -3.6687612959090825, 0.33251251267111126, -2.103483287603264, -1.3211722598012354, -2.2005887545911613, -2.1133443413653468], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:38 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986128105982 0.482714603639 -1.214263920062 12.000000000000 C 1.307317867366 -0.004105876083 1.332000222958 12.000000000000 C -1.306358256591 0.004183371677 1.331589134132 12.000000000000 C -1.987470914238 -0.482785424017 -1.214860417245 12.000000000000 H 3.670800714612 -0.332635075288 -2.102310200345 1.007825032230 H 1.323214917856 2.200465591813 -2.113056839092 1.007825032230 H 2.607922850769 -0.477873705011 2.855904775061 1.007825032230 H -2.607442260761 0.478039949756 2.855057125264 1.007825032230 H -3.668761295909 0.332512512671 -2.103483287603 1.007825032230 H -1.321172259801 -2.200588754591 -2.113344341365 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04974 B = 9201.39730 C = 6101.22314 [MHz] Nuclear repulsion = 109.606934725627369 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216049 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819894705E-05. Reciprocal condition number of the overlap matrix is 5.5077347732E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23641066381629 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843939093369 -2.02029e-01 9.87704e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209797952095 3.66341e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203366506138 -7.89936e-01 7.21198e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189869961848 1.34965e-04 7.33088e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399266644827 -2.09397e-03 1.62018e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410408118348 -1.11415e-04 1.58371e-05 DIIS @DF-RKS iter 7: -155.86410522432431 -1.14314e-06 3.54226e-06 DIIS @DF-RKS iter 8: -155.86410523330724 -8.98294e-09 3.39342e-06 DIIS @DF-RKS iter 9: -155.86410528732958 -5.40223e-08 2.48061e-07 DIIS @DF-RKS iter 10: -155.86410528775883 -4.29253e-10 4.35868e-08 DIIS @DF-RKS iter 11: -155.86410528776730 -8.46967e-12 4.42239e-08 DIIS @DF-RKS iter 12: -155.86410528777543 -8.12861e-12 3.68561e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748618 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193975 2A -10.193957 3A -10.180356 4A -10.179744 5A -0.839471 6A -0.693656 7A -0.633157 8A -0.536138 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379497 13A -0.370864 14A -0.250080 15A -0.247151 Virtual: 16A -0.034114 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153130 30A 0.153613 31A 0.173263 32A 0.179583 33A 0.179868 34A 0.221778 35A 0.241258 36A 0.264249 37A 0.275387 38A 0.283969 39A 0.305678 40A 0.319071 41A 0.362890 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688851 46A 0.696331 47A 0.706951 48A 0.735249 49A 0.739723 50A 0.743086 51A 0.760584 52A 0.844138 53A 0.867836 54A 0.887691 55A 0.940859 56A 0.980962 57A 0.985608 58A 1.037507 59A 1.062064 60A 1.097825 61A 1.110384 62A 1.136294 63A 1.167933 64A 1.261225 65A 1.474473 66A 1.495681 67A 1.737965 68A 1.774267 69A 1.851729 70A 1.879173 71A 1.937804 72A 2.036830 73A 2.057332 74A 2.059170 75A 2.149704 76A 2.158764 77A 2.205897 78A 2.404435 79A 2.471636 80A 2.526842 81A 2.570237 82A 2.660693 83A 2.832083 84A 2.919836 85A 4.212121 86A 4.228283 87A 4.296846 88A 4.466394 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410528777543 => Energetics <= Nuclear Repulsion Energy = 109.6069347256273687 One-Electron Energy = -425.0613726496665663 Two-Electron Energy = 178.8110233929835147 DFT Exchange-Correlation Energy = -19.2206907567197405 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641052877754305 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0027824 0.0022635 -0.0005190 Dipole Y : 0.0005057 -0.0000394 0.0004662 Dipole Z : 1.2078219 -1.3144426 -0.1066207 Magnitude : 0.1066230 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:40 2024 Module time: user time = 9.75 seconds = 0.16 minutes system time = 0.49 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3350.92 seconds = 55.85 minutes system time = 153.86 seconds = 2.56 minutes total time = 3527 seconds = 58.78 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:40 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986128105982 0.482714603639 -1.214263920062 12.000000000000 C 1.307317867366 -0.004105876083 1.332000222958 12.000000000000 C -1.306358256591 0.004183371677 1.331589134132 12.000000000000 C -1.987470914238 -0.482785424017 -1.214860417245 12.000000000000 H 3.670800714612 -0.332635075288 -2.102310200345 1.007825032230 H 1.323214917856 2.200465591813 -2.113056839092 1.007825032230 H 2.607922850769 -0.477873705011 2.855904775061 1.007825032230 H -2.607442260761 0.478039949756 2.855057125264 1.007825032230 H -3.668761295909 0.332512512671 -2.103483287603 1.007825032230 H -1.321172259801 -2.200588754591 -2.113344341365 1.007825032230 Nuclear repulsion = 109.606934725627369 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216049 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005416847329 -0.000600425380 -0.001705624267 2 -0.000828667919 0.000544118423 0.001793253861 3 0.001229332937 -0.000531980148 0.001883297946 4 0.004107585010 0.001180390816 -0.002221420981 5 -0.000364384346 -0.000636523045 -0.000553341233 6 0.000621214530 0.000383689608 0.000433138107 7 0.000054230771 0.000456100553 0.000189733457 8 -0.000063079858 -0.000458182553 0.000133482649 9 0.001055341961 0.000343401396 -0.000271656392 10 -0.000394738139 -0.000680625959 0.000327509519 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:41 2024 Module time: user time = 2.66 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3353.58 seconds = 55.89 minutes system time = 153.94 seconds = 2.57 minutes total time = 3528 seconds = 58.80 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.38 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4822156788930139, -1.2144374158620062, 1.306854952940729, -0.003880190398201804, 1.3317313698924034, -1.306821171015908, 0.0044090573620383, 1.3318579871980303, -1.9867995101097786, -0.48328434876239834, -1.214686921445024, 3.669636428106572, -0.33075722772511224, -2.103219553558831, 1.3220485272811457, 2.202348395751764, -2.112268332322441, 2.6077710766710376, -0.4783809458284567, 2.855142372426578, -2.6075940348594244, 0.47753270893855587, 2.8558195278987104, -3.6699255824144403, 0.3343903602339348, -2.102573934389693, -1.3223386503762742, -2.1987059506523843, -2.114132848134873], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:41 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482215678893 -1.214437415862 12.000000000000 C 1.306854952941 -0.003880190398 1.331731369892 12.000000000000 C -1.306821171016 0.004409057362 1.331857987198 12.000000000000 C -1.986799510110 -0.483284348762 -1.214686921445 12.000000000000 H 3.669636428107 -0.330757227725 -2.103219553559 1.007825032230 H 1.322048527281 2.202348395752 -2.112268332322 1.007825032230 H 2.607771076671 -0.478380945828 2.855142372427 1.007825032230 H -2.607594034859 0.477532708939 2.855819527899 1.007825032230 H -3.669925582414 0.334390360234 -2.102573934390 1.007825032230 H -1.322338650376 -2.198705950652 -2.114132848135 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04245 B = 9201.39930 C = 6101.22356 [MHz] Nuclear repulsion = 109.606931905279396 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819787781E-05. Reciprocal condition number of the overlap matrix is 5.5077243929E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23640984094547 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843840282202 -2.02029e-01 9.87704e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209668217672 3.66342e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203312296948 -7.89936e-01 7.21183e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189827792413 1.34845e-04 7.33055e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399204893820 -2.09377e-03 1.62008e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410345984282 -1.11411e-04 1.57473e-05 DIIS @DF-RKS iter 7: -155.86410462325787 -1.16342e-06 2.32007e-06 DIIS @DF-RKS iter 8: -155.86410462707900 -3.82113e-09 2.35343e-06 DIIS @DF-RKS iter 9: -155.86410465260178 -2.55228e-08 3.54966e-07 DIIS @DF-RKS iter 10: -155.86410465332617 -7.24384e-10 2.89209e-08 DIIS @DF-RKS iter 11: -155.86410465333810 -1.19371e-11 1.23163e-08 DIIS @DF-RKS iter 12: -155.86410465333861 -5.11591e-13 6.77899e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748577 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193973 2A -10.193959 3A -10.180355 4A -10.179745 5A -0.839471 6A -0.693656 7A -0.633157 8A -0.536138 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379497 13A -0.370864 14A -0.250081 15A -0.247150 Virtual: 16A -0.034115 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139723 29A 0.153129 30A 0.153614 31A 0.173263 32A 0.179583 33A 0.179868 34A 0.221779 35A 0.241258 36A 0.264248 37A 0.275387 38A 0.283969 39A 0.305678 40A 0.319070 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670495 45A 0.688859 46A 0.696324 47A 0.706950 48A 0.735249 49A 0.739723 50A 0.743085 51A 0.760584 52A 0.844139 53A 0.867837 54A 0.887691 55A 0.940859 56A 0.980964 57A 0.985607 58A 1.037505 59A 1.062064 60A 1.097827 61A 1.110382 62A 1.136292 63A 1.167937 64A 1.261226 65A 1.474473 66A 1.495681 67A 1.737963 68A 1.774270 69A 1.851729 70A 1.879173 71A 1.937805 72A 2.036826 73A 2.057413 74A 2.059089 75A 2.149706 76A 2.158765 77A 2.205896 78A 2.404432 79A 2.471637 80A 2.526842 81A 2.570237 82A 2.660694 83A 2.832083 84A 2.919838 85A 4.212121 86A 4.228283 87A 4.296846 88A 4.466395 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410465333861 => Energetics <= Nuclear Repulsion Energy = 109.6069319052793958 One-Electron Energy = -425.0613658042339011 Two-Electron Energy = 178.8110198103805715 DFT Exchange-Correlation Energy = -19.2206905647646735 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641046533386145 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0007758 -0.0001995 0.0005763 Dipole Y : -0.0030610 0.0031885 0.0001276 Dipole Z : 1.2078225 -1.3144426 -0.1066202 Magnitude : 0.1066218 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:44 2024 Module time: user time = 9.94 seconds = 0.17 minutes system time = 0.54 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3363.79 seconds = 56.06 minutes system time = 154.49 seconds = 2.57 minutes total time = 3531 seconds = 58.85 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:44 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482215678893 -1.214437415862 12.000000000000 C 1.306854952941 -0.003880190398 1.331731369892 12.000000000000 C -1.306821171016 0.004409057362 1.331857987198 12.000000000000 C -1.986799510110 -0.483284348762 -1.214686921445 12.000000000000 H 3.669636428107 -0.330757227725 -2.103219553559 1.007825032230 H 1.322048527281 2.202348395752 -2.112268332322 1.007825032230 H 2.607771076671 -0.478380945828 2.855142372427 1.007825032230 H -2.607594034859 0.477532708939 2.855819527899 1.007825032230 H -3.669925582414 0.334390360234 -2.102573934390 1.007825032230 H -1.322338650376 -2.198705950652 -2.114132848135 1.007825032230 Nuclear repulsion = 109.606931905279396 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004355658374 -0.001713234640 -0.001696688741 2 -0.001043551464 0.000674454012 0.001726497225 3 0.001014053721 -0.000402100705 0.001949868076 4 0.005171358576 0.000064583794 -0.002231676349 5 -0.000931026244 -0.000312500910 -0.000333695197 6 0.000332530633 0.001057816387 0.000169135522 7 0.000063683919 0.000440535377 0.000139224604 8 -0.000054356747 -0.000473512541 0.000184600013 9 0.000487564548 0.000668866792 -0.000492281624 10 -0.000684685430 -0.000004929975 0.000593387206 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:44 2024 Module time: user time = 2.59 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3366.39 seconds = 56.11 minutes system time = 154.57 seconds = 2.58 minutes total time = 3531 seconds = 58.85 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.47 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.2153232739789344, 1.3067409517654798, -0.0041971186059454185, 1.3321472816581053, -1.306935172191157, 0.004092129154294685, 1.3314420754323284, -1.9867995101097786, -0.4827500138277061, -1.2138010633280958, 3.670612214154885, -0.33212446860232037, -2.1019534756533624, 1.3230275826187838, 2.2009780040062727, -2.1125217268147747, 2.6071736277483026, -0.47823193785780704, 2.8561159164316416, -2.60819148378216, 0.4776817169092055, 2.854845983893646, -3.6689497963661273, 0.3330231193567267, -2.1038400122951617, -1.321359595038636, -2.200076342397875, -2.1138794536425394], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:44 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.215323273979 12.000000000000 C 1.306740951765 -0.004197118606 1.332147281658 12.000000000000 C -1.306935172191 0.004092129154 1.331442075432 12.000000000000 C -1.986799510110 -0.482750013828 -1.213801063328 12.000000000000 H 3.670612214155 -0.332124468602 -2.101953475653 1.007825032230 H 1.323027582619 2.200978004006 -2.112521726815 1.007825032230 H 2.607173627748 -0.478231937858 2.856115916432 1.007825032230 H -2.608191483782 0.477681716909 2.854845983894 1.007825032230 H -3.668949796366 0.333023119357 -2.103840012295 1.007825032230 H -1.321359595039 -2.200076342398 -2.113879453643 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04409 B = 9201.39963 C = 6101.22312 [MHz] Nuclear repulsion = 109.606934465231021 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216049 Total Blocks = 1643 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819715045E-05. Reciprocal condition number of the overlap matrix is 5.5077170796E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23641104091342 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843917687667 -2.02028e-01 9.87704e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209692594705 3.66342e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203383135145 -7.89937e-01 7.21200e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189877077254 1.35061e-04 7.33105e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399283913514 -2.09407e-03 1.62030e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410426125951 -1.11422e-04 1.59113e-05 DIIS @DF-RKS iter 7: -155.86410538844802 -1.12719e-06 4.28014e-06 DIIS @DF-RKS iter 8: -155.86410541964418 -3.11962e-08 3.52814e-06 DIIS @DF-RKS iter 9: -155.86410547815842 -5.85142e-08 2.42789e-07 DIIS @DF-RKS iter 10: -155.86410547853490 -3.76474e-10 1.07597e-07 DIIS @DF-RKS iter 11: -155.86410547858000 -4.51053e-11 4.30954e-08 DIIS @DF-RKS iter 12: -155.86410547858978 -9.77707e-12 3.14582e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748609 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193977 2A -10.193955 3A -10.180357 4A -10.179743 5A -0.839471 6A -0.693656 7A -0.633156 8A -0.536138 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379497 13A -0.370865 14A -0.250081 15A -0.247149 Virtual: 16A -0.034115 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153130 30A 0.153613 31A 0.173264 32A 0.179582 33A 0.179869 34A 0.221779 35A 0.241258 36A 0.264249 37A 0.275388 38A 0.283968 39A 0.305678 40A 0.319070 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670495 45A 0.688860 46A 0.696323 47A 0.706950 48A 0.735249 49A 0.739723 50A 0.743086 51A 0.760585 52A 0.844139 53A 0.867837 54A 0.887691 55A 0.940860 56A 0.980957 57A 0.985616 58A 1.037504 59A 1.062064 60A 1.097825 61A 1.110382 62A 1.136294 63A 1.167934 64A 1.261225 65A 1.474474 66A 1.495681 67A 1.737964 68A 1.774267 69A 1.851732 70A 1.879172 71A 1.937801 72A 2.036828 73A 2.057411 74A 2.059096 75A 2.149707 76A 2.158765 77A 2.205895 78A 2.404433 79A 2.471638 80A 2.526840 81A 2.570237 82A 2.660694 83A 2.832084 84A 2.919837 85A 4.212118 86A 4.228285 87A 4.296846 88A 4.466394 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410547858978 => Energetics <= Nuclear Repulsion Energy = 109.6069344652310207 One-Electron Energy = -425.0613741282699607 Two-Electron Energy = 178.8110248490695540 DFT Exchange-Correlation Energy = -19.2206906646203883 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641054785897779 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0012565 0.0011472 -0.0001093 Dipole Y : -0.0005125 0.0006202 0.0001076 Dipole Z : 1.2078219 -1.3144426 -0.1066208 Magnitude : 0.1066209 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:47 2024 Module time: user time = 10.53 seconds = 0.18 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3377.17 seconds = 56.29 minutes system time = 155.11 seconds = 2.59 minutes total time = 3534 seconds = 58.90 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:47 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.215323273979 12.000000000000 C 1.306740951765 -0.004197118606 1.332147281658 12.000000000000 C -1.306935172191 0.004092129154 1.331442075432 12.000000000000 C -1.986799510110 -0.482750013828 -1.213801063328 12.000000000000 H 3.670612214155 -0.332124468602 -2.101953475653 1.007825032230 H 1.323027582619 2.200978004006 -2.112521726815 1.007825032230 H 2.607173627748 -0.478231937858 2.856115916432 1.007825032230 H -2.608191483782 0.477681716909 2.854845983894 1.007825032230 H -3.668949796366 0.333023119357 -2.103840012295 1.007825032230 H -1.321359595039 -2.200076342398 -2.113879453643 1.007825032230 Nuclear repulsion = 109.606934465231021 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216049 Total Blocks = 1643 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004724403858 -0.000711193184 -0.002622215334 2 -0.001095533063 0.000479788255 0.002223703224 3 0.000962076004 -0.000596495521 0.001451707610 4 0.004802126310 0.001068479979 -0.001302107911 5 -0.000736335882 -0.000464159628 -0.000313494208 6 0.000573829889 0.000399475500 0.000494899020 7 0.000047915321 0.000443028189 0.000178387038 8 -0.000069371876 -0.000471271939 0.000144672151 9 0.000682250609 0.000516742766 -0.000512765151 10 -0.000442428799 -0.000664478236 0.000265584974 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:48 2024 Module time: user time = 3.19 seconds = 0.05 minutes system time = 0.12 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3380.37 seconds = 56.34 minutes system time = 155.23 seconds = 2.59 minutes total time = 3535 seconds = 58.92 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.90 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3064073365837066, -0.0041453478182939055, 1.3315910677372211, -1.3072687873729303, 0.004143899941946198, 1.3319982893532125, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.671233563462582, -0.3325675974752476, -2.1034691577665767, 1.3236445417145064, 2.2005333904672177, -2.1134021512755963, 2.609907618159907, -0.4779606213451137, 2.8550737160140507, -2.6054574933705554, 0.4779530334218989, 2.8558881843112376, -3.6683284470584305, 0.33257999048379944, -2.1023243301819474, -1.3207426359429135, -2.2005209559369305, -2.112999029181718], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:48 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306407336584 -0.004145347818 1.331591067737 12.000000000000 C -1.307268787373 0.004143899942 1.331998289353 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.671233563463 -0.332567597475 -2.103469157767 1.007825032230 H 1.323644541715 2.200533390467 -2.113402151276 1.007825032230 H 2.609907618160 -0.477960621345 2.855073716014 1.007825032230 H -2.605457493371 0.477953033422 2.855888184311 1.007825032230 H -3.668328447058 0.332579990484 -2.102324330182 1.007825032230 H -1.320742635943 -2.200520955937 -2.112999029182 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04608 B = 9201.39878 C = 6101.22314 [MHz] Nuclear repulsion = 109.606936965559143 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1639 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819836186E-05. Reciprocal condition number of the overlap matrix is 5.5077287882E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23641003066626 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843787037429 -2.02028e-01 9.87704e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209414966854 3.66344e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203275518312 -7.89939e-01 7.21194e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189784680320 1.34908e-04 7.33076e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399174198681 -2.09390e-03 1.62013e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410315487271 -1.11413e-04 1.57885e-05 DIIS @DF-RKS iter 7: -155.86410430891431 -1.15404e-06 2.94632e-06 DIIS @DF-RKS iter 8: -155.86410430981783 -9.03526e-10 3.07054e-06 DIIS @DF-RKS iter 9: -155.86410435385943 -4.40416e-08 2.77132e-07 DIIS @DF-RKS iter 10: -155.86410435436164 -5.02212e-10 2.93784e-08 DIIS @DF-RKS iter 11: -155.86410435437310 -1.14539e-11 1.58421e-08 DIIS @DF-RKS iter 12: -155.86410435437412 -1.02318e-12 6.42413e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748633 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193993 2A -10.193939 3A -10.180360 4A -10.179740 5A -0.839471 6A -0.693656 7A -0.633157 8A -0.536138 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379496 13A -0.370865 14A -0.250081 15A -0.247150 Virtual: 16A -0.034114 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153130 30A 0.153613 31A 0.173263 32A 0.179583 33A 0.179868 34A 0.221776 35A 0.241260 36A 0.264249 37A 0.275388 38A 0.283967 39A 0.305678 40A 0.319072 41A 0.362890 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688859 46A 0.696324 47A 0.706950 48A 0.735249 49A 0.739723 50A 0.743085 51A 0.760585 52A 0.844138 53A 0.867836 54A 0.887690 55A 0.940861 56A 0.980958 57A 0.985612 58A 1.037507 59A 1.062064 60A 1.097819 61A 1.110389 62A 1.136295 63A 1.167934 64A 1.261225 65A 1.474473 66A 1.495681 67A 1.737966 68A 1.774268 69A 1.851727 70A 1.879173 71A 1.937804 72A 2.036830 73A 2.057408 74A 2.059095 75A 2.149708 76A 2.158764 77A 2.205895 78A 2.404433 79A 2.471637 80A 2.526841 81A 2.570237 82A 2.660693 83A 2.832084 84A 2.919836 85A 4.212120 86A 4.228283 87A 4.296846 88A 4.466395 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410435437412 => Energetics <= Nuclear Repulsion Energy = 109.6069369655591430 One-Electron Energy = -425.0613746956245222 Two-Electron Energy = 178.8110242252122930 DFT Exchange-Correlation Energy = -19.2206908495210413 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641043543741205 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0055337 0.0050884 -0.0004453 Dipole Y : 0.0005466 0.0000086 0.0005551 Dipole Z : 1.2078198 -1.3144426 -0.1066228 Magnitude : 0.1066252 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:52 2024 Module time: user time = 12.68 seconds = 0.21 minutes system time = 0.72 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3393.31 seconds = 56.56 minutes system time = 155.97 seconds = 2.60 minutes total time = 3539 seconds = 58.98 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:52 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306407336584 -0.004145347818 1.331591067737 12.000000000000 C -1.307268787373 0.004143899942 1.331998289353 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.671233563463 -0.332567597475 -2.103469157767 1.007825032230 H 1.323644541715 2.200533390467 -2.113402151276 1.007825032230 H 2.609907618160 -0.477960621345 2.855073716014 1.007825032230 H -2.605457493371 0.477953033422 2.855888184311 1.007825032230 H -3.668328447058 0.332579990484 -2.102324330182 1.007825032230 H -1.320742635943 -2.200520955937 -2.112999029182 1.007825032230 Nuclear repulsion = 109.606936965559143 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216048 Total Blocks = 1639 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005171798699 -0.000641645701 -0.001767650368 2 -0.001540432700 0.000661487341 0.001500418644 3 0.000517098321 -0.000413757106 0.002178471510 4 0.004352234971 0.001139234097 -0.002159584138 5 -0.000322089344 -0.000636540173 -0.000655255509 6 0.000619641902 0.000412872907 0.000425066289 7 0.000479934169 0.000350781019 0.000488380956 8 0.000363575754 -0.000564168950 -0.000167449239 9 0.001098330845 0.000343092848 -0.000169666226 10 -0.000396458017 -0.000651285033 0.000335638243 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:53 2024 Module time: user time = 3.18 seconds = 0.05 minutes system time = 0.13 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3396.50 seconds = 56.61 minutes system time = 156.10 seconds = 2.60 minutes total time = 3540 seconds = 59.00 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:04.77 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3068380619783184, -0.004538170385424183, 1.3317995399157039, -1.3068380619783184, 0.00375107737481592, 1.3317898171747298, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.669785115141792, -0.3316505350764739, -2.1027588122350944, 1.3221977243851895, 2.201446441997906, -2.1140494375002024, 2.607674310327466, -0.4751134642654077, 2.8556725341297056, -2.6076908012029962, 0.480800190501605, 2.8552893661955827, -3.6697768953792202, 0.33349705288257314, -2.1030346757134297, -1.3221894532722305, -2.1996079044062418, -2.1123517429571117], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:53 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004538170385 1.331799539916 12.000000000000 C -1.306838061978 0.003751077375 1.331789817175 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669785115142 -0.331650535076 -2.102758812235 1.007825032230 H 1.322197724385 2.201446441998 -2.114049437500 1.007825032230 H 2.607674310327 -0.475113464265 2.855672534130 1.007825032230 H -2.607690801203 0.480800190502 2.855289366196 1.007825032230 H -3.669776895379 0.333497052883 -2.103034675713 1.007825032230 H -1.322189453272 -2.199607904406 -2.112351742957 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04241 B = 9201.39924 C = 6101.22360 [MHz] Nuclear repulsion = 109.606928615898155 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216051 Total Blocks = 1645 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819817522E-05. Reciprocal condition number of the overlap matrix is 5.5077272372E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23641025029073 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843910274472 -2.02029e-01 9.87704e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209702525947 3.66342e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203383358560 -7.89937e-01 7.21183e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189902598744 1.34808e-04 7.33050e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399276103040 -2.09374e-03 1.62004e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410416978970 -1.11409e-04 1.57179e-05 DIIS @DF-RKS iter 7: -155.86410533991804 -1.17013e-06 1.73978e-06 DIIS @DF-RKS iter 8: -155.86410535671155 -1.67935e-08 6.52269e-07 DIIS @DF-RKS iter 9: -155.86410535704081 -3.29266e-10 6.43719e-07 DIIS @DF-RKS iter 10: -155.86410535901297 -1.97215e-09 3.71584e-08 DIIS @DF-RKS iter 11: -155.86410535902417 -1.11982e-11 2.93764e-08 DIIS @DF-RKS iter 12: -155.86410535902741 -3.24007e-12 4.70032e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748623 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193993 2A -10.193939 3A -10.180356 4A -10.179744 5A -0.839471 6A -0.693656 7A -0.633156 8A -0.536137 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379496 13A -0.370866 14A -0.250081 15A -0.247150 Virtual: 16A -0.034114 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153130 30A 0.153613 31A 0.173263 32A 0.179583 33A 0.179868 34A 0.221778 35A 0.241259 36A 0.264249 37A 0.275388 38A 0.283967 39A 0.305679 40A 0.319070 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688859 46A 0.696323 47A 0.706950 48A 0.735248 49A 0.739723 50A 0.743086 51A 0.760584 52A 0.844139 53A 0.867836 54A 0.887691 55A 0.940859 56A 0.980966 57A 0.985606 58A 1.037505 59A 1.062065 60A 1.097823 61A 1.110384 62A 1.136293 63A 1.167933 64A 1.261225 65A 1.474473 66A 1.495682 67A 1.737962 68A 1.774272 69A 1.851721 70A 1.879179 71A 1.937804 72A 2.036830 73A 2.057415 74A 2.059088 75A 2.149705 76A 2.158766 77A 2.205897 78A 2.404434 79A 2.471637 80A 2.526840 81A 2.570236 82A 2.660693 83A 2.832083 84A 2.919836 85A 4.212121 86A 4.228283 87A 4.296845 88A 4.466394 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410535902741 => Energetics <= Nuclear Repulsion Energy = 109.6069286158981555 One-Electron Energy = -425.0613621189920082 Two-Electron Energy = 178.8110183987336086 DFT Exchange-Correlation Energy = -19.2206902546671436 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641053590274055 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0001377 0.0000000 -0.0001377 Dipole Y : -0.0035544 0.0046492 0.0010948 Dipole Z : 1.2078198 -1.3144426 -0.1066229 Magnitude : 0.1066286 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:56 2024 Module time: user time = 10.22 seconds = 0.17 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3407.03 seconds = 56.78 minutes system time = 156.65 seconds = 2.61 minutes total time = 3543 seconds = 59.05 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:56 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004538170385 1.331799539916 12.000000000000 C -1.306838061978 0.003751077375 1.331789817175 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669785115142 -0.331650535076 -2.102758812235 1.007825032230 H 1.322197724385 2.201446441998 -2.114049437500 1.007825032230 H 2.607674310327 -0.475113464265 2.855672534130 1.007825032230 H -2.607690801203 0.480800190502 2.855289366196 1.007825032230 H -3.669776895379 0.333497052883 -2.103034675713 1.007825032230 H -1.322189453272 -2.199607904406 -2.112351742957 1.007825032230 Nuclear repulsion = 109.606928615898155 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216051 Total Blocks = 1645 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004547825895 -0.001253733129 -0.001830433280 2 -0.000901483798 0.000365604686 0.001990876585 3 0.001156931390 -0.000711677899 0.001684961992 4 0.004978558969 0.000525012024 -0.002096313365 5 -0.000835291584 -0.000413052869 -0.000358816192 6 0.000419853162 0.000876027786 0.000168871429 7 -0.000069396714 0.000572226741 0.000012435952 8 -0.000187764339 -0.000341124315 0.000311762541 9 0.000583281989 0.000567912312 -0.000467268306 10 -0.000596870183 -0.000187138561 0.000592293502 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:06:57 2024 Module time: user time = 2.63 seconds = 0.04 minutes system time = 0.09 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3409.67 seconds = 56.83 minutes system time = 156.74 seconds = 2.61 minutes total time = 3544 seconds = 59.07 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:06AM Psi4 wall time for execution: 0:00:03.60 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3068380619783184, -0.0041446238801200515, 1.3309693409432168, -1.3068380619783184, 0.0041446238801200515, 1.3326200161472168, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.670332208966745, -0.3325881970592713, -2.1016674250268927, 1.3227482360071474, 2.200512680143605, -2.1127779387123726, 2.606576704880555, -0.4779279312452895, 2.85635659291827, -2.6087884066499076, 0.4779857235217232, 2.8546053074070183, -3.6692298015542675, 0.33255939089977576, -2.1041260629216314, -1.3216389416502725, -2.2005416662605435, -2.113623241744941], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:06:57 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.330969340943 12.000000000000 C -1.306838061978 0.004144623880 1.332620016147 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.670332208967 -0.332588197059 -2.101667425027 1.007825032230 H 1.322748236007 2.200512680144 -2.112777938712 1.007825032230 H 2.606576704881 -0.477927931245 2.856356592918 1.007825032230 H -2.608788406650 0.477985723522 2.854605307407 1.007825032230 H -3.669229801554 0.332559390900 -2.104126062922 1.007825032230 H -1.321638941650 -2.200541666261 -2.113623241745 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04355 B = 9201.39983 C = 6101.22313 [MHz] Nuclear repulsion = 109.606931633423784 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216051 Total Blocks = 1639 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819783095E-05. Reciprocal condition number of the overlap matrix is 5.5077238462E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23641089352625 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843937164584 -2.02028e-01 9.87704e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209745333464 3.66342e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203383767523 -7.89936e-01 7.21196e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189887885251 1.34959e-04 7.33084e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399282637248 -2.09395e-03 1.62021e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410424296653 -1.11417e-04 1.58491e-05 DIIS @DF-RKS iter 7: -155.86410538421094 -1.14124e-06 3.65239e-06 DIIS @DF-RKS iter 8: -155.86410539606914 -1.18582e-08 3.41635e-06 DIIS @DF-RKS iter 9: -155.86410545068637 -5.46172e-08 2.61677e-07 DIIS @DF-RKS iter 10: -155.86410545109698 -4.10608e-10 1.17375e-07 DIIS @DF-RKS iter 11: -155.86410545115172 -5.47402e-11 4.10764e-08 DIIS @DF-RKS iter 12: -155.86410545116104 -9.32232e-12 3.13508e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748604 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194026 2A -10.193906 3A -10.180355 4A -10.179745 5A -0.839471 6A -0.693656 7A -0.633156 8A -0.536138 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379497 13A -0.370864 14A -0.250081 15A -0.247150 Virtual: 16A -0.034114 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153130 30A 0.153613 31A 0.173263 32A 0.179583 33A 0.179868 34A 0.221779 35A 0.241258 36A 0.264249 37A 0.275388 38A 0.283968 39A 0.305678 40A 0.319070 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688858 46A 0.696324 47A 0.706950 48A 0.735249 49A 0.739723 50A 0.743085 51A 0.760585 52A 0.844138 53A 0.867837 54A 0.887691 55A 0.940859 56A 0.980965 57A 0.985607 58A 1.037505 59A 1.062063 60A 1.097824 61A 1.110384 62A 1.136292 63A 1.167935 64A 1.261225 65A 1.474473 66A 1.495681 67A 1.737966 68A 1.774268 69A 1.851729 70A 1.879171 71A 1.937803 72A 2.036830 73A 2.057405 74A 2.059099 75A 2.149704 76A 2.158767 77A 2.205895 78A 2.404431 79A 2.471639 80A 2.526840 81A 2.570237 82A 2.660694 83A 2.832084 84A 2.919836 85A 4.212120 86A 4.228284 87A 4.296846 88A 4.466395 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410545116104 => Energetics <= Nuclear Repulsion Energy = 109.6069316334237840 One-Electron Energy = -425.0613683108476835 Two-Electron Energy = 178.8110217313747796 DFT Exchange-Correlation Energy = -19.2206905051119037 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641054511610378 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0003595 0.0000000 -0.0003595 Dipole Y : 0.0003760 -0.0000000 0.0003760 Dipole Z : 1.2078202 -1.3144426 -0.1066224 Magnitude : 0.1066237 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:00 2024 Module time: user time = 9.97 seconds = 0.17 minutes system time = 0.50 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3419.93 seconds = 57.00 minutes system time = 157.25 seconds = 2.62 minutes total time = 3547 seconds = 59.12 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:00 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.330969340943 12.000000000000 C -1.306838061978 0.004144623880 1.332620016147 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.670332208967 -0.332588197059 -2.101667425027 1.007825032230 H 1.322748236007 2.200512680144 -2.112777938712 1.007825032230 H 2.606576704881 -0.477927931245 2.856356592918 1.007825032230 H -2.608788406650 0.477985723522 2.854605307407 1.007825032230 H -3.669229801554 0.332559390900 -2.104126062922 1.007825032230 H -1.321638941650 -2.200541666261 -2.113623241745 1.007825032230 Nuclear repulsion = 109.606931633423784 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216051 Total Blocks = 1639 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004874950087 -0.000816185665 -0.001859760161 2 -0.000982337880 0.000608207553 0.001153870106 3 0.001074623517 -0.000468515758 0.002521611511 4 0.004651481600 0.000963894439 -0.002065601483 5 -0.000713395713 -0.000498769503 -0.000358676249 6 0.000556867953 0.000433732430 0.000465466131 7 0.000079864607 0.000420112013 0.000369070477 8 -0.000037863483 -0.000494056100 -0.000045141637 9 0.000704891816 0.000482240041 -0.000467574174 10 -0.000459203463 -0.000630674882 0.000295106313 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:00 2024 Module time: user time = 2.75 seconds = 0.05 minutes system time = 0.08 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3422.69 seconds = 57.04 minutes system time = 157.33 seconds = 2.62 minutes total time = 3547 seconds = 59.12 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:07AM Psi4 wall time for execution: 0:00:03.51 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3068380619783184, -0.0041446238801200515, 1.3317946785452168, -1.3068380619783184, 0.0041446238801200515, 1.3317946785452168, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.667062426196612, -0.332580410978202, -2.102176858979801, 1.3240393174508072, 2.2005205148657727, -2.1129505301881237, 2.6085554062070284, -0.47794355204852634, 2.8559934573284256, -2.606809705323434, 0.4779701027184862, 2.8549684429968627, -3.6724995843244006, 0.33256717698084504, -2.103616628968723, -1.3203478602066128, -2.2005338315383756, -2.1134506502691903], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:00 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.667062426197 -0.332580410978 -2.102176858980 1.007825032230 H 1.324039317451 2.200520514866 -2.112950530188 1.007825032230 H 2.608555406207 -0.477943552049 2.855993457328 1.007825032230 H -2.606809705323 0.477970102718 2.854968442997 1.007825032230 H -3.672499584324 0.332567176981 -2.103616628969 1.007825032230 H -1.320347860207 -2.200533831538 -2.113450650269 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04548 B = 9201.39902 C = 6101.22314 [MHz] Nuclear repulsion = 109.606944382673603 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819831324E-05. Reciprocal condition number of the overlap matrix is 5.5077278863E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23640958185717 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843634435757 -2.02027e-01 9.87705e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209318719404 3.66343e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203180242569 -7.89939e-01 7.21195e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189689894741 1.34903e-04 7.33076e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399079246695 -2.09389e-03 1.62014e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410220667688 -1.11414e-04 1.57915e-05 DIIS @DF-RKS iter 7: -155.86410336019281 -1.15352e-06 2.98007e-06 DIIS @DF-RKS iter 8: -155.86410336132218 -1.12937e-09 3.09513e-06 DIIS @DF-RKS iter 9: -155.86410340605522 -4.47330e-08 2.74951e-07 DIIS @DF-RKS iter 10: -155.86410340654987 -4.94651e-10 3.83421e-08 DIIS @DF-RKS iter 11: -155.86410340655857 -8.69704e-12 3.85027e-08 DIIS @DF-RKS iter 12: -155.86410340656474 -6.16751e-12 4.00825e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748609 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194140 2A -10.193792 3A -10.180356 4A -10.179744 5A -0.839471 6A -0.693657 7A -0.633156 8A -0.536138 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379496 13A -0.370866 14A -0.250083 15A -0.247148 Virtual: 16A -0.034114 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153129 30A 0.153614 31A 0.173263 32A 0.179581 33A 0.179870 34A 0.221778 35A 0.241257 36A 0.264249 37A 0.275388 38A 0.283969 39A 0.305679 40A 0.319071 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688856 46A 0.696325 47A 0.706951 48A 0.735249 49A 0.739723 50A 0.743085 51A 0.760585 52A 0.844138 53A 0.867836 54A 0.887692 55A 0.940860 56A 0.980926 57A 0.985644 58A 1.037494 59A 1.062079 60A 1.097826 61A 1.110384 62A 1.136294 63A 1.167934 64A 1.261226 65A 1.474472 66A 1.495683 67A 1.737966 68A 1.774268 69A 1.851728 70A 1.879171 71A 1.937804 72A 2.036827 73A 2.057387 74A 2.059119 75A 2.149705 76A 2.158767 77A 2.205895 78A 2.404430 79A 2.471637 80A 2.526847 81A 2.570237 82A 2.660694 83A 2.832083 84A 2.919837 85A 4.212116 86A 4.228288 87A 4.296846 88A 4.466395 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410340656474 => Energetics <= Nuclear Repulsion Energy = 109.6069443826736034 One-Electron Energy = -425.0613874239966776 Two-Electron Energy = 178.8110310984943112 DFT Exchange-Correlation Energy = -19.2206914637359603 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641034065647375 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0006563 0.0000000 0.0006563 Dipole Y : -0.0001327 0.0000000 -0.0001327 Dipole Z : 1.2078213 -1.3144426 -0.1066213 Magnitude : 0.1066234 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:03 2024 Module time: user time = 10.31 seconds = 0.17 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3433.26 seconds = 57.22 minutes system time = 157.87 seconds = 2.63 minutes total time = 3550 seconds = 59.17 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:03 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.667062426197 -0.332580410978 -2.102176858980 1.007825032230 H 1.324039317451 2.200520514866 -2.112950530188 1.007825032230 H 2.608555406207 -0.477943552049 2.855993457328 1.007825032230 H -2.606809705323 0.477970102718 2.854968442997 1.007825032230 H -3.672499584324 0.332567176981 -2.103616628969 1.007825032230 H -1.320347860207 -2.200533831538 -2.113450650269 1.007825032230 Nuclear repulsion = 109.606944382673603 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1640 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004241177610 -0.001002332708 -0.002378821600 2 -0.001225676595 0.000571341099 0.001628396691 3 0.000831480178 -0.000504701589 0.002048719677 4 0.005279475495 0.000780591353 -0.001550261131 5 -0.001439188520 -0.000140270923 -0.000062328023 6 0.000684470597 0.000312561530 0.000467200377 7 0.000287393689 0.000405755432 0.000397658723 8 0.000170339223 -0.000508708825 -0.000075005575 9 -0.000015769363 0.000837121053 -0.000760700712 10 -0.000331381266 -0.000751366760 0.000293513207 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:04 2024 Module time: user time = 2.88 seconds = 0.05 minutes system time = 0.09 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3436.14 seconds = 57.27 minutes system time = 157.96 seconds = 2.63 minutes total time = 3551 seconds = 59.18 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:07AM Psi4 wall time for execution: 0:00:03.65 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3068380619783184, -0.0041446238801200515, 1.3317946785452168, -1.3068380619783184, 0.0041446238801200515, 1.3317946785452168, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.669781005260506, -0.3351634984234031, -2.1030356598004936, 1.3221818830923298, 2.202730565925944, -2.112402072232794, 2.6076942615016114, -0.4775705156634968, 2.8552938711652742, -2.607670850028851, 0.4783431391035159, 2.855668029160014, -3.669781005260506, 0.32998408953564395, -2.1027578281480306, -1.3222052945650902, -2.198323780478204, -2.11399910822452], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:04 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.335163498423 -2.103035659800 1.007825032230 H 1.322181883092 2.202730565926 -2.112402072233 1.007825032230 H 2.607694261502 -0.477570515663 2.855293871165 1.007825032230 H -2.607670850029 0.478343139104 2.855668029160 1.007825032230 H -3.669781005261 0.329984089536 -2.102757828148 1.007825032230 H -1.322205294565 -2.198323780478 -2.113999108225 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04241 B = 9201.39923 C = 6101.22360 [MHz] Nuclear repulsion = 109.606932579948221 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216057 Total Blocks = 1639 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819828737E-05. Reciprocal condition number of the overlap matrix is 5.5077283145E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23641010007657 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843800830604 -2.02028e-01 9.87704e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209599176358 3.66342e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203305219937 -7.89937e-01 7.21187e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189820977535 1.34842e-04 7.33059e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399199959652 -2.09379e-03 1.62008e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410340978244 -1.11410e-04 1.57460e-05 DIIS @DF-RKS iter 7: -155.86410457373029 -1.16395e-06 2.28703e-06 DIIS @DF-RKS iter 8: -155.86410457825247 -4.52218e-09 2.28960e-06 DIIS @DF-RKS iter 9: -155.86410460228797 -2.40355e-08 3.65965e-07 DIIS @DF-RKS iter 10: -155.86410460303540 -7.47434e-10 6.37200e-08 DIIS @DF-RKS iter 11: -155.86410460304955 -1.41540e-11 5.05955e-08 DIIS @DF-RKS iter 12: -155.86410460306064 -1.10845e-11 3.31064e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748568 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194109 2A -10.193823 3A -10.180356 4A -10.179744 5A -0.839471 6A -0.693656 7A -0.633157 8A -0.536138 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379496 13A -0.370866 14A -0.250083 15A -0.247148 Virtual: 16A -0.034115 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153128 30A 0.153615 31A 0.173263 32A 0.179583 33A 0.179868 34A 0.221779 35A 0.241258 36A 0.264248 37A 0.275388 38A 0.283968 39A 0.305678 40A 0.319070 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688857 46A 0.696326 47A 0.706950 48A 0.735249 49A 0.739723 50A 0.743085 51A 0.760584 52A 0.844139 53A 0.867836 54A 0.887691 55A 0.940859 56A 0.980960 57A 0.985612 58A 1.037492 59A 1.062077 60A 1.097826 61A 1.110383 62A 1.136294 63A 1.167934 64A 1.261225 65A 1.474473 66A 1.495682 67A 1.737964 68A 1.774270 69A 1.851727 70A 1.879172 71A 1.937804 72A 2.036830 73A 2.057414 74A 2.059087 75A 2.149705 76A 2.158766 77A 2.205895 78A 2.404428 79A 2.471639 80A 2.526845 81A 2.570237 82A 2.660694 83A 2.832084 84A 2.919838 85A 4.212118 86A 4.228285 87A 4.296846 88A 4.466395 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410460306064 => Energetics <= Nuclear Repulsion Energy = 109.6069325799482215 One-Electron Energy = -425.0613688804965591 Two-Electron Energy = 178.8110222961793454 DFT Exchange-Correlation Energy = -19.2206905986916858 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641046030606390 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0001707 -0.0000000 -0.0001707 Dipole Y : -0.0001863 0.0000000 -0.0001863 Dipole Z : 1.2078217 -1.3144426 -0.1066210 Magnitude : 0.1066213 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:07 2024 Module time: user time = 10.61 seconds = 0.18 minutes system time = 0.60 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3447.01 seconds = 57.45 minutes system time = 158.57 seconds = 2.64 minutes total time = 3554 seconds = 59.23 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:07 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.335163498423 -2.103035659800 1.007825032230 H 1.322181883092 2.202730565926 -2.112402072233 1.007825032230 H 2.607694261502 -0.477570515663 2.855293871165 1.007825032230 H -2.607670850029 0.478343139104 2.855668029160 1.007825032230 H -3.669781005261 0.329984089536 -2.102757828148 1.007825032230 H -1.322205294565 -2.198323780478 -2.113999108225 1.007825032230 Nuclear repulsion = 109.606932579948221 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216057 Total Blocks = 1639 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004832045077 -0.001158890548 -0.001658262826 2 -0.000980686660 0.000516868911 0.001863814547 3 0.001077474132 -0.000558965592 0.001813255366 4 0.004694382618 0.000619322723 -0.002269828325 5 -0.000411403440 -0.000745683781 -0.000514824183 6 0.000270135293 0.001037792474 0.000230129650 7 0.000019232147 0.000496698627 0.000102545131 8 -0.000097944949 -0.000417605396 0.000220550945 9 0.001008187803 0.000235396149 -0.000310975406 10 -0.000747352146 -0.000025092528 0.000531964996 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:08 2024 Module time: user time = 2.80 seconds = 0.05 minutes system time = 0.10 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3449.82 seconds = 57.50 minutes system time = 158.67 seconds = 2.64 minutes total time = 3555 seconds = 59.25 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:07AM Psi4 wall time for execution: 0:00:03.77 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3068380619783184, -0.0041446238801200515, 1.3317946785452168, -1.3068380619783184, 0.0041446238801200515, 1.3317946785452168, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.669781005260506, -0.33257379397952347, -2.10562427315212, 1.3234033389927207, 2.200282231923441, -2.1127737067736208, 2.6064728056012205, -0.4777118861048733, 2.8567978853412663, -2.608892305929242, 0.47820176866213937, 2.854164014984022, -3.669781005260506, 0.33257379397952347, -2.100169214796404, -1.3209838386646993, -2.2007721144807073, -2.1136274736836933], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:08 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.105624273152 1.007825032230 H 1.323403338993 2.200282231923 -2.112773706774 1.007825032230 H 2.606472805601 -0.477711886105 2.856797885341 1.007825032230 H -2.608892305929 0.478201768662 2.854164014984 1.007825032230 H -3.669781005261 0.332573793980 -2.100169214796 1.007825032230 H -1.320983838665 -2.200772114481 -2.113627473684 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04387 B = 9201.39969 C = 6101.22313 [MHz] Nuclear repulsion = 109.606931059928328 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216054 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819837569E-05. Reciprocal condition number of the overlap matrix is 5.5077291583E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23641049295784 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843881256092 -2.02028e-01 9.87704e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209626631857 3.66343e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203351064262 -7.89937e-01 7.21185e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189869314654 1.34817e-04 7.33053e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399244817551 -2.09376e-03 1.62004e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410385688487 -1.11409e-04 1.57208e-05 DIIS @DF-RKS iter 7: -155.86410502632526 -1.16944e-06 1.80661e-06 DIIS @DF-RKS iter 8: -155.86410504116944 -1.48442e-08 1.03832e-06 DIIS @DF-RKS iter 9: -155.86410504472070 -3.55126e-09 6.08611e-07 DIIS @DF-RKS iter 10: -155.86410504653418 -1.81348e-09 2.96752e-08 DIIS @DF-RKS iter 11: -155.86410504654651 -1.23350e-11 8.41959e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748598 ; deviation = -2.514e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194006 2A -10.193926 3A -10.180356 4A -10.179744 5A -0.839471 6A -0.693656 7A -0.633156 8A -0.536138 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379496 13A -0.370865 14A -0.250082 15A -0.247149 Virtual: 16A -0.034114 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139723 29A 0.153130 30A 0.153613 31A 0.173263 32A 0.179582 33A 0.179868 34A 0.221778 35A 0.241258 36A 0.264247 37A 0.275388 38A 0.283969 39A 0.305678 40A 0.319070 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688860 46A 0.696324 47A 0.706950 48A 0.735249 49A 0.739723 50A 0.743085 51A 0.760584 52A 0.844138 53A 0.867836 54A 0.887691 55A 0.940859 56A 0.980962 57A 0.985610 58A 1.037504 59A 1.062064 60A 1.097825 61A 1.110382 62A 1.136293 63A 1.167936 64A 1.261225 65A 1.474473 66A 1.495681 67A 1.737966 68A 1.774269 69A 1.851727 70A 1.879170 71A 1.937805 72A 2.036829 73A 2.057360 74A 2.059144 75A 2.149708 76A 2.158765 77A 2.205895 78A 2.404433 79A 2.471638 80A 2.526841 81A 2.570237 82A 2.660693 83A 2.832083 84A 2.919836 85A 4.212121 86A 4.228283 87A 4.296846 88A 4.466395 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410504654651 => Energetics <= Nuclear Repulsion Energy = 109.6069310599283284 One-Electron Energy = -425.0613667138607070 Two-Electron Energy = 178.8110209575257272 DFT Exchange-Correlation Energy = -19.2206903501398685 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641050465465128 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0008077 0.0000000 -0.0008077 Dipole Y : 0.0002678 0.0000000 0.0002678 Dipole Z : 1.2078215 -1.3144426 -0.1066212 Magnitude : 0.1066246 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:10 2024 Module time: user time = 9.48 seconds = 0.16 minutes system time = 0.51 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3459.55 seconds = 57.66 minutes system time = 159.19 seconds = 2.65 minutes total time = 3557 seconds = 59.28 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:10 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.105624273152 1.007825032230 H 1.323403338993 2.200282231923 -2.112773706774 1.007825032230 H 2.606472805601 -0.477711886105 2.856797885341 1.007825032230 H -2.608892305929 0.478201768662 2.854164014984 1.007825032230 H -3.669781005261 0.332573793980 -2.100169214796 1.007825032230 H -1.320983838665 -2.200772114481 -2.113627473684 1.007825032230 Nuclear repulsion = 109.606931059928328 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216054 Total Blocks = 1642 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005163429526 -0.000557381353 -0.001809200070 2 -0.001052672276 0.000556807646 0.001663357761 3 0.001005236770 -0.000519551827 0.002012902853 4 0.004361598757 0.001222415848 -0.002116940550 5 -0.000422768211 -0.000583531202 -0.000700275130 6 0.000677228389 0.000280405697 0.000475476202 7 0.000027305632 0.000450750613 0.000260193886 8 -0.000090437831 -0.000463394080 0.000063493936 9 0.000996779394 0.000396900090 -0.000125960264 10 -0.000338874730 -0.000783378543 0.000285321917 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:11 2024 Module time: user time = 2.63 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3462.18 seconds = 57.70 minutes system time = 159.27 seconds = 2.65 minutes total time = 3558 seconds = 59.30 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:07AM Psi4 wall time for execution: 0:00:03.34 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3068380619783184, -0.0041446238801200515, 1.3317946785452168, -1.3068380619783184, 0.0041446238801200515, 1.3317946785452168, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.669781005260506, -0.33257379397952347, -2.102896743974262, 1.320609504965174, 2.200304575224976, -2.1121572913360214, 2.609266639628767, -0.4777342294064084, 2.8579702735389714, -2.6060984719016953, 0.47817942536060426, 2.852991626786317, -3.669781005260506, 0.33257379397952347, -2.102896743974262, -1.3237776726922459, -2.200749771179172, -2.1142438891212927], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:11 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.320609504965 2.200304575225 -2.112157291336 1.007825032230 H 2.609266639629 -0.477734229406 2.857970273539 1.007825032230 H -2.606098471902 0.478179425361 2.852991626786 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.323777672692 -2.200749771179 -2.114243889121 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04522 B = 9201.39915 C = 6101.22313 [MHz] Nuclear repulsion = 109.606945525764033 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216053 Total Blocks = 1645 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2331 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819831698E-05. Reciprocal condition number of the overlap matrix is 5.5077277266E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23640958116556 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843625275298 -2.02027e-01 9.87705e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209205287359 3.66344e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203175207007 -7.89940e-01 7.21189e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189691460845 1.34837e-04 7.33060e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399071229806 -2.09380e-03 1.62006e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410212183486 -1.11410e-04 1.57292e-05 DIIS @DF-RKS iter 7: -155.86410328944055 -1.16761e-06 1.97937e-06 DIIS @DF-RKS iter 8: -155.86410329982348 -1.03829e-08 1.63737e-06 DIIS @DF-RKS iter 9: -155.86410331152828 -1.17048e-08 4.71783e-07 DIIS @DF-RKS iter 10: -155.86410331268561 -1.15733e-09 3.27308e-08 DIIS @DF-RKS iter 11: -155.86410331269616 -1.05445e-11 2.66884e-08 DIIS @DF-RKS iter 12: -155.86410331269900 -2.84217e-12 4.97154e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748740 ; deviation = -2.513e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.193971 2A -10.193961 3A -10.180387 4A -10.179713 5A -0.839471 6A -0.693656 7A -0.633157 8A -0.536139 9A -0.496275 10A -0.440547 11A -0.424547 12A -0.379497 13A -0.370865 14A -0.250080 15A -0.247151 Virtual: 16A -0.034114 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153130 30A 0.153613 31A 0.173264 32A 0.179583 33A 0.179868 34A 0.221775 35A 0.241259 36A 0.264249 37A 0.275388 38A 0.283970 39A 0.305678 40A 0.319071 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688859 46A 0.696324 47A 0.706950 48A 0.735249 49A 0.739723 50A 0.743085 51A 0.760585 52A 0.844138 53A 0.867834 54A 0.887690 55A 0.940862 56A 0.980965 57A 0.985609 58A 1.037504 59A 1.062064 60A 1.097819 61A 1.110390 62A 1.136294 63A 1.167935 64A 1.261225 65A 1.474469 66A 1.495685 67A 1.737963 68A 1.774269 69A 1.851731 70A 1.879171 71A 1.937806 72A 2.036830 73A 2.057412 74A 2.059091 75A 2.149705 76A 2.158766 77A 2.205894 78A 2.404434 79A 2.471635 80A 2.526839 81A 2.570239 82A 2.660693 83A 2.832083 84A 2.919840 85A 4.212120 86A 4.228283 87A 4.296846 88A 4.466396 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410331269900 => Energetics <= Nuclear Repulsion Energy = 109.6069455257640328 One-Electron Energy = -425.0613888616571785 Two-Electron Energy = 178.8110315098481635 DFT Exchange-Correlation Energy = -19.2206914866540295 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641033126990010 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -0.0004503 -0.0000000 -0.0004503 Dipole Y : 0.0002989 0.0000000 0.0002989 Dipole Z : 1.2078182 -1.3144426 -0.1066245 Magnitude : 0.1066258 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:14 2024 Module time: user time = 9.97 seconds = 0.17 minutes system time = 0.50 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3472.40 seconds = 57.87 minutes system time = 159.78 seconds = 2.66 minutes total time = 3561 seconds = 59.35 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:14 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.320609504965 2.200304575225 -2.112157291336 1.007825032230 H 2.609266639629 -0.477734229406 2.857970273539 1.007825032230 H -2.606098471902 0.478179425361 2.852991626786 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.323777672692 -2.200749771179 -2.114243889121 1.007825032230 Nuclear repulsion = 109.606945525764033 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216053 Total Blocks = 1645 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004744265451 -0.000831045658 -0.002033383399 2 -0.001608979939 0.000769541300 0.001142066087 3 0.000443878545 -0.000303451883 0.002540829012 4 0.004781427448 0.000948980923 -0.001892732202 5 -0.000697057642 -0.000537836501 -0.000390165440 6 0.000440542733 0.000505397341 0.000458474336 7 0.000674820686 0.000240737966 0.000907797024 8 0.000563311916 -0.000676348474 -0.000591054130 9 0.000721996424 0.000442671115 -0.000435620976 10 -0.000575803420 -0.000558793951 0.000302158088 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:15 2024 Module time: user time = 2.53 seconds = 0.04 minutes system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3474.94 seconds = 57.92 minutes system time = 159.86 seconds = 2.66 minutes total time = 3562 seconds = 59.37 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:07AM Psi4 wall time for execution: 0:00:03.43 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 28 May 2024 10:37PM Process ID: 50071 Host: Barrys-MacBook-Pro.local PSIDATADIR: /Users/blink/psi4conda/share/psi4 Memory: 3.7 GiB Threads: 4 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'ENSURE_BT_CONVERGENCE': 1, 'FULL_HESS_EVERY': 1, 'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'GAU_VERYTIGHT', 'IRC_DIRECTION': 'FORWARD', 'IRC_POINTS': 10, 'IRC_STEP_SIZE': 0.15, 'OPT_TYPE': 'IRC', 'PARENT_SYMMETRY': 'C2(z)', 'REFERENCE': 'RHF', 'SCF__D_CONVERGENCE': 1e-08, 'SCF__E_CONVERGENCE': 1e-08, 'SCF__GUESS': 'READ', 'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': '6-31+g(d)', 'method': 'b3pw91'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 6, 1, 1, 1, 1, 1, 1], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]], 'geometry': [1.9867995101097786, 0.4827500138277061, -1.214562168653515, 1.3068380619783184, -0.0041446238801200515, 1.3317946785452168, -1.3068380619783184, 0.0041446238801200515, 1.3317946785452168, -1.9867995101097786, -0.4827500138277061, -1.214562168653515, 3.669781005260506, -0.33257379397952347, -2.102896743974262, 1.32219358882871, 2.199214730603288, -2.1105311436093346, 2.6076825557652312, -0.47664438478472004, 2.854127439859795, -2.6076825557652312, 0.4792692699822925, 2.8568344604654934, -3.669781005260506, 0.33257379397952347, -2.102896743974262, -1.32219358882871, -2.20183961580086, -2.1158700368479795], 'mass_numbers': [12, 12, 12, 12, 1, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 12.0, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H6', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ gradient() will perform analytic gradient computation. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:15 2024 => Loading Basis Set <= Name: 6-31+G(D) Role: ORBITAL Keyword: BASIS atoms 1-4 entry C line 119 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs atoms 5-10 entry H line 46 file /Users/blink/psi4conda/share/psi4/basis/6-31pg_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.199214730603 -2.110531143609 1.007825032230 H 2.607682555765 -0.476644384785 2.854127439860 1.007825032230 H -2.607682555765 0.479269269982 2.856834460465 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.201839615801 -2.115870036848 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.48167 B = 0.30693 C = 0.20351 [cm^-1] Rotational constants: A = 14440.04240 B = 9201.40029 C = 6101.22313 [MHz] Nuclear repulsion = 109.606942993441578 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1639 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31+G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry C line 194 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-10 entry H line 116 file /Users/blink/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.036 GiB; user supplied 2.277 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 2332 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0517 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.517 [GiB]. Minimum eigenvalue in the overlap matrix is 5.5819827844E-05. Reciprocal condition number of the overlap matrix is 5.5077273634E-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 88 88 ------------------------- Total 88 88 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -155.23640969338356 -1.55236e+02 0.00000e+00 @DF-RKS iter 1: -155.43843633876176 -2.02027e-01 9.87705e-03 DIIS/ADIIS @DF-RKS iter 2: -155.07209301165040 3.66343e-01 1.32592e-02 DIIS/ADIIS @DF-RKS iter 3: -155.86203202867625 -7.89939e-01 7.21183e-04 DIIS/ADIIS @DF-RKS iter 4: -155.86189719651708 1.34832e-04 7.33053e-04 DIIS/ADIIS @DF-RKS iter 5: -155.86399095339303 -2.09376e-03 1.62007e-04 DIIS/ADIIS @DF-RKS iter 6: -155.86410236375355 -1.11410e-04 1.57378e-05 DIIS @DF-RKS iter 7: -155.86410352942690 -1.16567e-06 2.14433e-06 DIIS @DF-RKS iter 8: -155.86410353621659 -6.78969e-09 2.03190e-06 DIIS @DF-RKS iter 9: -155.86410355496903 -1.87524e-08 4.00181e-07 DIIS @DF-RKS iter 10: -155.86410355584613 -8.77094e-10 3.16480e-08 DIIS @DF-RKS iter 11: -155.86410355585704 -1.09139e-11 2.40302e-08 DIIS @DF-RKS iter 12: -155.86410355585929 -2.24532e-12 5.28830e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 29.9999748801 ; deviation = -2.512e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.194095 2A -10.193837 3A -10.180366 4A -10.179734 5A -0.839471 6A -0.693656 7A -0.633157 8A -0.536138 9A -0.496275 10A -0.440548 11A -0.424546 12A -0.379497 13A -0.370865 14A -0.250081 15A -0.247150 Virtual: 16A -0.034114 17A 0.006033 18A 0.031698 19A 0.038127 20A 0.047001 21A 0.056985 22A 0.074280 23A 0.083712 24A 0.099945 25A 0.101611 26A 0.102287 27A 0.124790 28A 0.139724 29A 0.153126 30A 0.153617 31A 0.173263 32A 0.179583 33A 0.179868 34A 0.221778 35A 0.241258 36A 0.264247 37A 0.275387 38A 0.283967 39A 0.305682 40A 0.319071 41A 0.362891 42A 0.436477 43A 0.597602 44A 0.670496 45A 0.688859 46A 0.696324 47A 0.706950 48A 0.735249 49A 0.739723 50A 0.743085 51A 0.760584 52A 0.844138 53A 0.867836 54A 0.887691 55A 0.940859 56A 0.980964 57A 0.985609 58A 1.037500 59A 1.062071 60A 1.097826 61A 1.110384 62A 1.136294 63A 1.167935 64A 1.261225 65A 1.474473 66A 1.495681 67A 1.737963 68A 1.774271 69A 1.851718 70A 1.879179 71A 1.937805 72A 2.036824 73A 2.057400 74A 2.059110 75A 2.149691 76A 2.158783 77A 2.205895 78A 2.404433 79A 2.471639 80A 2.526839 81A 2.570238 82A 2.660693 83A 2.832083 84A 2.919838 85A 4.212117 86A 4.228287 87A 4.296846 88A 4.466395 Final Occupation by Irrep: A DOCC [ 15 ] NA [ 15 ] NB [ 15 ] @DF-RKS Final Energy: -155.86410355585929 => Energetics <= Nuclear Repulsion Energy = 109.6069429934415780 One-Electron Energy = -425.0613855601736759 Two-Electron Energy = 178.8110302987396665 DFT Exchange-Correlation Energy = -19.2206912878668632 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -155.8641035558592876 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0006663 -0.0000000 0.0006663 Dipole Y : 0.0004783 0.0000000 0.0004783 Dipole Z : 1.2078212 -1.3144426 -0.1066215 Magnitude : 0.1066246 ------------------------------------------------------------------------------------ *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:17 2024 Module time: user time = 9.83 seconds = 0.16 minutes system time = 0.48 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3485.01 seconds = 58.08 minutes system time = 160.35 seconds = 2.67 minutes total time = 3564 seconds = 59.40 minutes *** tstart() called on Barrys-MacBook-Pro.local *** at Wed May 29 00:07:17 2024 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.986799510110 0.482750013828 -1.214562168654 12.000000000000 C 1.306838061978 -0.004144623880 1.331794678545 12.000000000000 C -1.306838061978 0.004144623880 1.331794678545 12.000000000000 C -1.986799510110 -0.482750013828 -1.214562168654 12.000000000000 H 3.669781005261 -0.332573793980 -2.102896743974 1.007825032230 H 1.322193588829 2.199214730603 -2.110531143609 1.007825032230 H 2.607682555765 -0.476644384785 2.854127439860 1.007825032230 H -2.607682555765 0.479269269982 2.856834460465 1.007825032230 H -3.669781005261 0.332573793980 -2.102896743974 1.007825032230 H -1.322193588829 -2.201839615801 -2.115870036848 1.007825032230 Nuclear repulsion = 109.606942993441578 ==> Basis Set <== Basis Set: 6-31+G(D) Blend: 6-31+G(D) Number of shells: 44 Number of basis functions: 88 Number of Cartesian functions: 88 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G(D) AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 166 Number of basis functions: 554 Number of Cartesian functions: 554 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3PW91 <= B3PW91 Hyb-GGA Exchange-Correlation Functional A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (10.1063/1.464913) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Perdew & Wang 0.8100 Perdew & Wang 91 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3PW91: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 216052 Total Blocks = 1639 Max Points = 256 Max Functions = 88 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004954843883 -0.000257379760 -0.002348439958 2 -0.000825518063 0.000460910202 0.002156649346 3 0.001230580210 -0.000615894511 0.001520677698 4 0.004573085282 0.001517883451 -0.001578919389 5 -0.000704747841 -0.000513227638 -0.000402766701 6 0.000741145042 -0.000135031588 0.000826408742 7 -0.000189794604 0.000591706118 -0.000215579367 8 -0.000306485843 -0.000322378488 0.000538246209 9 0.000713484945 0.000467895530 -0.000423412571 10 -0.000276966749 -0.001194790109 -0.000064500928 *** tstop() called on Barrys-MacBook-Pro.local at Wed May 29 00:07:18 2024 Module time: user time = 2.53 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3487.54 seconds = 58.13 minutes system time = 160.42 seconds = 2.67 minutes total time = 3565 seconds = 59.42 minutes Psi4 stopped on: Wednesday, 29 May 2024 12:07AM Psi4 wall time for execution: 0:00:03.46 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) projection of translations (True) and rotations (True) removed 6 degrees of freedom (6) total projector: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (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: 0.0000i [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 all modes:['722.9359i' '0.0000i' '0.0000i' '0.0000i' '0.0000i' '0.0000' '0.0000' '475.1528' '647.6961' '705.9552' '726.3674' '879.4861' '908.8939' '927.7354' '955.9255' '1014.9696' '1042.6130' '1129.0677' '1185.1939' '1271.8574' '1403.6080' '1537.9566' '1546.2497' '1549.4849' '3107.0042' '3107.7259' '3175.5006' '3194.9297' '3241.1398' '3241.4713'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) post-proj low-frequency mode: 722.9359i [cm^-1] (V) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) 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: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj all modes:['722.9359i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '0.0000' '475.1528' '647.6961' '705.9552' '726.3674' '879.4861' '908.8939' '927.7354' '955.9255' '1014.9696' '1042.6130' '1129.0677' '1185.1939' '1271.8574' '1403.6080' '1537.9566' '1546.2497' '1549.4849' '3107.0042' '3107.7259' '3175.5006' '3194.9297' '3241.1398' '3241.4713'] Vibration 1 8 9 Freq [cm^-1] 722.9359i 475.1528 647.6961 Irrep A A B Reduced mass [u] 2.1918 2.0213 1.1022 Force const [mDyne/A] -0.6749 0.2689 0.2724 Turning point v=0 [a0] 0.0000 0.3541 0.4107 RMS dev v=0 [a0 u^1/2] 0.0000 0.3559 0.3049 IR activ [km/mol] 0.0006 0.0715 44.5419 Char temp [K] 0.0000 683.6391 931.8905 ---------------------------------------------------------------------------------- 1 C 0.20 0.04 0.08 0.07 -0.09 -0.02 -0.02 -0.01 0.01 2 C 0.04 -0.02 -0.07 -0.01 0.18 0.02 0.03 -0.05 0.02 3 C -0.04 0.02 -0.07 0.01 -0.18 0.02 0.03 -0.05 -0.02 4 C -0.20 -0.04 0.08 -0.07 0.09 -0.02 -0.02 -0.01 -0.01 5 H 0.35 0.24 0.20 0.09 -0.25 0.17 0.17 0.37 0.03 6 H -0.24 -0.28 -0.19 0.15 -0.19 -0.27 -0.30 -0.11 0.05 7 H -0.03 -0.22 -0.08 -0.01 0.46 0.11 0.07 0.44 0.14 8 H 0.03 0.22 -0.08 0.01 -0.46 0.11 0.07 0.44 -0.14 9 H -0.35 -0.24 0.20 -0.09 0.25 0.17 0.17 0.37 -0.03 10 H 0.24 0.28 -0.19 -0.15 0.19 -0.27 -0.30 -0.11 -0.05 Vibration 10 11 12 Freq [cm^-1] 705.9552 726.3674 879.4861 Irrep A B A Reduced mass [u] 1.2800 2.3420 1.3167 Force const [mDyne/A] 0.3758 0.7280 0.6000 Turning point v=0 [a0] 0.3650 0.2660 0.3224 RMS dev v=0 [a0 u^1/2] 0.2920 0.2879 0.2616 IR activ [km/mol] 38.6675 2.2715 15.5522 Char temp [K] 1015.7124 1045.0809 1265.3848 ---------------------------------------------------------------------------------- 1 C 0.09 0.05 -0.02 -0.10 -0.03 0.08 -0.01 -0.04 -0.01 2 C -0.03 -0.04 -0.01 0.13 0.04 0.16 -0.02 -0.11 -0.01 3 C 0.03 0.04 -0.01 0.13 0.04 -0.16 0.02 0.11 -0.01 4 C -0.09 -0.05 -0.02 -0.10 -0.03 -0.08 0.01 0.04 -0.01 5 H 0.16 0.05 0.10 -0.37 -0.19 -0.30 0.09 0.23 -0.06 6 H 0.48 0.34 0.24 -0.03 0.12 0.32 -0.25 -0.12 0.04 7 H -0.09 0.15 0.10 0.02 -0.01 0.23 -0.05 0.54 0.22 8 H 0.09 -0.15 0.10 0.02 -0.01 -0.23 0.05 -0.54 0.22 9 H -0.16 -0.05 0.10 -0.37 -0.19 0.30 -0.09 -0.23 -0.06 10 H -0.48 -0.34 0.24 -0.03 0.12 -0.32 0.25 0.12 0.04 Vibration 13 14 15 Freq [cm^-1] 908.8939 927.7354 955.9255 Irrep B A B Reduced mass [u] 1.2542 1.4515 1.2891 Force const [mDyne/A] 0.6105 0.7361 0.6940 Turning point v=0 [a0] 0.3250 0.2990 0.3126 RMS dev v=0 [a0 u^1/2] 0.2574 0.2547 0.2509 IR activ [km/mol] 19.0044 23.5252 14.5799 Char temp [K] 1307.6960 1334.8047 1375.3640 ---------------------------------------------------------------------------------- 1 C 0.04 0.03 -0.04 -0.10 -0.10 -0.01 -0.06 -0.07 -0.05 2 C -0.05 -0.06 -0.03 0.00 0.04 -0.02 0.01 0.03 -0.01 3 C -0.05 -0.06 0.03 -0.00 -0.04 -0.02 0.01 0.03 0.01 4 C 0.04 0.03 0.04 0.10 0.10 -0.01 -0.06 -0.07 0.05 5 H -0.16 -0.24 -0.20 0.36 0.39 0.38 0.23 0.24 0.20 6 H 0.26 0.20 0.12 0.09 0.04 0.11 0.37 0.30 0.34 7 H -0.04 0.47 0.14 0.07 -0.11 -0.12 0.01 -0.01 -0.02 8 H -0.04 0.47 -0.14 -0.07 0.11 -0.12 0.01 -0.01 0.02 9 H -0.16 -0.24 0.20 -0.36 -0.39 0.38 0.23 0.24 -0.20 10 H 0.26 0.20 -0.12 -0.09 -0.04 0.11 0.37 0.30 -0.34 Vibration 16 17 18 Freq [cm^-1] 1014.9696 1042.6130 1129.0677 Irrep A B A Reduced mass [u] 1.4251 1.3760 1.2303 Force const [mDyne/A] 0.8650 0.8813 0.9240 Turning point v=0 [a0] 0.2885 0.2897 0.2944 RMS dev v=0 [a0 u^1/2] 0.2435 0.2403 0.2309 IR activ [km/mol] 2.2399 3.9311 1.4473 Char temp [K] 1460.3152 1500.0879 1624.4770 ---------------------------------------------------------------------------------- 1 C -0.06 0.07 0.04 -0.08 0.04 0.07 0.05 -0.02 -0.01 2 C -0.02 -0.08 -0.03 0.04 -0.04 -0.01 0.08 -0.01 0.04 3 C 0.02 0.08 -0.03 0.04 -0.04 0.01 -0.08 0.01 0.04 4 C 0.06 -0.07 0.04 -0.08 0.04 -0.07 -0.05 0.02 -0.01 5 H -0.01 -0.25 0.42 -0.03 -0.24 0.41 0.00 0.04 -0.15 6 H 0.15 -0.05 -0.35 0.18 -0.00 -0.20 0.02 0.05 0.13 7 H 0.21 0.17 -0.15 0.33 0.21 -0.18 0.57 0.17 -0.31 8 H -0.21 -0.17 -0.15 0.33 0.21 0.18 -0.57 -0.17 -0.31 9 H 0.01 0.25 0.42 -0.03 -0.24 -0.41 -0.00 -0.04 -0.15 10 H -0.15 0.05 -0.35 0.18 -0.00 0.20 -0.02 -0.05 0.13 Vibration 19 20 21 Freq [cm^-1] 1185.1939 1271.8574 1403.6080 Irrep B A B Reduced mass [u] 1.5074 2.3643 1.6723 Force const [mDyne/A] 1.2476 2.2533 1.9411 Turning point v=0 [a0] 0.2596 0.2001 0.2265 RMS dev v=0 [a0 u^1/2] 0.2254 0.2176 0.2071 IR activ [km/mol] 22.1843 1.4391 1.1448 Char temp [K] 1705.2301 1829.9197 2019.4793 ---------------------------------------------------------------------------------- 1 C 0.04 -0.05 0.10 0.01 0.04 -0.15 0.02 -0.00 -0.05 2 C -0.05 0.04 -0.07 0.07 -0.06 0.17 -0.07 -0.01 0.15 3 C -0.05 0.04 0.07 -0.07 0.06 0.17 -0.07 -0.01 -0.15 4 C 0.04 -0.05 -0.10 -0.01 -0.04 -0.15 0.02 -0.00 0.05 5 H -0.09 -0.01 -0.17 0.18 0.20 -0.01 0.04 0.22 -0.27 6 H -0.17 0.01 0.39 0.14 -0.07 -0.50 0.23 -0.01 -0.26 7 H 0.33 0.08 -0.38 -0.01 -0.17 0.24 0.41 -0.01 -0.25 8 H 0.33 0.08 0.38 0.01 0.17 0.24 0.41 -0.01 0.25 9 H -0.09 -0.01 0.17 -0.18 -0.20 -0.01 0.04 0.22 0.27 10 H -0.17 0.01 -0.39 -0.14 0.07 -0.50 0.23 -0.01 0.26 Vibration 22 23 24 Freq [cm^-1] 1537.9566 1546.2497 1549.4849 Irrep A A B Reduced mass [u] 1.2411 4.3449 1.5087 Force const [mDyne/A] 1.7296 6.1206 2.1342 Turning point v=0 [a0] 0.2511 0.1339 0.2269 RMS dev v=0 [a0 u^1/2] 0.1978 0.1973 0.1971 IR activ [km/mol] 1.0040 0.2004 9.5583 Char temp [K] 2212.7771 2224.7090 2229.3638 ---------------------------------------------------------------------------------- 1 C -0.02 -0.02 0.09 -0.06 -0.00 0.05 -0.04 -0.03 0.11 2 C -0.01 0.01 -0.03 0.37 0.01 -0.11 0.02 0.01 -0.08 3 C 0.01 -0.01 -0.03 -0.37 -0.01 -0.11 0.02 0.01 0.08 4 C 0.02 0.02 0.09 0.06 0.00 0.05 -0.04 -0.03 -0.11 5 H -0.08 0.32 -0.36 -0.09 -0.14 0.12 -0.09 0.32 -0.33 6 H 0.38 -0.06 -0.31 0.12 0.09 0.10 0.37 -0.07 -0.30 7 H -0.01 0.03 -0.03 -0.21 0.12 0.46 -0.15 0.02 0.06 8 H 0.01 -0.03 -0.03 0.21 -0.12 0.46 -0.15 0.02 -0.06 9 H 0.08 -0.32 -0.36 0.09 0.14 0.12 -0.09 0.32 0.33 10 H -0.38 0.06 -0.31 -0.12 -0.09 0.10 0.37 -0.07 0.30 Vibration 25 26 27 Freq [cm^-1] 3107.0042 3107.7259 3175.5006 Irrep B A B Reduced mass [u] 1.0674 1.0650 1.0860 Force const [mDyne/A] 6.0713 6.0603 6.4521 Turning point v=0 [a0] 0.1905 0.1907 0.1868 RMS dev v=0 [a0 u^1/2] 0.1392 0.1392 0.1377 IR activ [km/mol] 48.6450 26.4304 23.3034 Char temp [K] 4470.2873 4471.3256 4568.8383 ---------------------------------------------------------------------------------- 1 C -0.04 0.01 0.03 -0.04 0.01 0.03 -0.00 -0.00 0.01 2 C 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.04 3 C 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 0.04 4 C -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.00 -0.00 -0.01 5 H 0.54 -0.27 -0.28 0.54 -0.27 -0.28 0.05 -0.03 -0.03 6 H -0.08 0.17 -0.08 -0.08 0.18 -0.08 -0.03 0.06 -0.03 7 H -0.05 0.02 -0.06 -0.04 0.02 -0.04 0.44 -0.16 0.52 8 H -0.05 0.02 0.06 0.04 -0.02 -0.04 0.44 -0.16 -0.52 9 H 0.54 -0.27 0.28 -0.54 0.27 -0.28 0.05 -0.03 0.03 10 H -0.08 0.17 0.08 0.08 -0.18 -0.08 -0.03 0.06 0.03 Vibration 28 29 30 Freq [cm^-1] 3194.9297 3241.1398 3241.4713 Irrep A B A Reduced mass [u] 1.1022 1.1012 1.1019 Force const [mDyne/A] 6.6289 6.8160 6.8215 Turning point v=0 [a0] 0.1849 0.1837 0.1836 RMS dev v=0 [a0 u^1/2] 0.1373 0.1363 0.1363 IR activ [km/mol] 24.6090 7.9241 2.0154 Char temp [K] 4596.7925 4663.2785 4663.7555 ---------------------------------------------------------------------------------- 1 C -0.00 -0.00 0.01 0.03 -0.05 0.02 0.03 -0.05 0.02 2 C -0.04 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 C 0.04 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 C 0.00 0.00 0.01 0.03 -0.05 -0.02 -0.03 0.05 0.02 5 H 0.04 -0.02 -0.03 -0.15 0.07 0.09 -0.16 0.07 0.09 6 H -0.01 0.02 -0.01 -0.23 0.57 -0.29 -0.23 0.57 -0.29 7 H 0.45 -0.16 0.52 -0.03 0.01 -0.04 -0.01 0.01 -0.01 8 H -0.45 0.16 0.52 -0.03 0.01 0.04 0.01 -0.01 -0.01 9 H -0.04 0.02 -0.03 -0.15 0.07 -0.09 0.16 -0.07 0.09 10 H 0.01 -0.02 -0.01 -0.23 0.57 0.29 0.23 -0.57 -0.29 ==> Thermochemistry Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 37.884 [cal/(mol K)] 158.506 [J/(mol K)] 0.06037176 [mEh/K] (mol. weight = 54.0470 [u], P = 101325.00 [Pa]) Rotational S 22.121 [cal/(mol K)] 92.555 [J/(mol K)] 0.03525216 [mEh/K] (symmetry no. = 2) Vibrational S 2.540 [cal/(mol K)] 10.627 [J/(mol K)] 0.00404765 [mEh/K] Total S 62.545 [cal/(mol K)] 261.688 [J/(mol K)] 0.09967157 [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 7.368 [cal/(mol K)] 30.826 [J/(mol K)] 0.01174094 [mEh/K] Total Cv 13.329 [cal/(mol K)] 55.769 [J/(mol K)] 0.02124137 [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 7.368 [cal/(mol K)] 30.826 [J/(mol K)] 0.01174094 [mEh/K] Total Cp 15.316 [cal/(mol K)] 64.084 [J/(mol K)] 0.02440818 [mEh/K] Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] ==> Thermochemistry Energy Analysis <== Raw electronic energy, E_e Total E_e, Electronic energy at well bottom -155.86410630 [Eh] Zero-point vibrational energy, ZPVE = Sum_i omega_i / 2, E_0 = E_e + ZPVE Vibrational ZPVE 52.860 [kcal/mol] 221.166 [kJ/mol] 0.08423749 [Eh] 18487.992 [cm^-1] Correction ZPVE to E_e 52.860 [kcal/mol] 221.166 [kJ/mol] 0.08423749 [Eh] 18487.992 [cm^-1] Total E_0, Enthalpy at 0 [K] -155.77986881 [Eh] *** Absolute enthalpy, not an enthalpy of formation *** Thermal (internal) energy, E (includes ZPVE and finite-temperature corrections) Electronic contrib to E beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational contrib to E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational contrib to E 53.445 [kcal/mol] 223.614 [kJ/mol] 0.08516989 [Eh] Correction E 55.222 [kcal/mol] 231.050 [kJ/mol] 0.08800244 [Eh] Total E, Thermal (internal) energy at 298.15 [K] -155.77610386 [Eh] Enthalpy, H_trans = E_trans + k_B * T = E_trans + P * V Electronic contrib to H beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational contrib to H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational contrib to H 53.445 [kcal/mol] 223.614 [kJ/mol] 0.08516989 [Eh] Correction H 55.815 [kcal/mol] 233.529 [kJ/mol] 0.08894663 [Eh] Total H, Enthalpy at 298.15 [K] -155.77515967 [Eh] *** Absolute enthalpy, not an enthalpy of formation *** Gibbs free energy, G = H - T * S Electronic contrib to G beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to G -9.814 [kcal/mol] -41.061 [kJ/mol] -0.01563938 [Eh] Rotational contrib to G -5.707 [kcal/mol] -23.877 [kJ/mol] -0.00909415 [Eh] Vibrational contrib to G 52.688 [kcal/mol] 220.445 [kJ/mol] 0.08396308 [Eh] Correction G 37.167 [kcal/mol] 155.507 [kJ/mol] 0.05922955 [Eh] Total G, Gibbs energy at 298.15 [K] -155.80487675 [Eh] *** Absolute Gibbs energy, not a free energy of formation *** ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 1.98679951 0.48275001 -1.21456217 6.000000 12.000000 1.30683806 -0.00414462 1.33179468 6.000000 12.000000 -1.30683806 0.00414462 1.33179468 6.000000 12.000000 -1.98679951 -0.48275001 -1.21456217 1.000000 1.007825 3.66978101 -0.33257379 -2.10289674 1.000000 1.007825 1.32219359 2.20052717 -2.11320059 1.000000 1.007825 2.60768256 -0.47795683 2.85548095 1.000000 1.007825 -2.60768256 0.47795683 2.85548095 1.000000 1.007825 -3.66978101 0.33257379 -2.10289674 1.000000 1.007825 -1.32219359 -2.20052717 -2.11320059 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.680177 1.418288 R(1,5) = 2.070342 1.095578 R(1,6) = 2.049393 1.084492 R(2,3) = 2.613689 1.383105 R(2,7) = 2.058717 1.089426 R(3,4) = 2.680177 1.418288 R(3,8) = 2.058717 1.089426 R(4,9) = 2.070342 1.095578 R(4,10) = 2.049393 1.084492 B(1,2,3) = 1.826703 104.662381 B(1,2,7) = 2.195264 125.779342 B(2,1,5) = 2.144021 122.843334 B(2,1,6) = 2.078982 119.116870 B(2,3,4) = 1.826703 104.662381 B(2,3,8) = 2.255700 129.242081 B(3,2,7) = 2.255700 129.242081 B(3,4,9) = 2.144021 122.843334 B(3,4,10) = 2.078982 119.116870 B(4,3,8) = 2.195264 125.779342 B(5,1,6) = 1.988389 113.926281 B(9,4,10) = 1.988389 113.926281 D(1,2,3,4) = 0.379495 21.743481 D(1,2,3,8) = -2.652832 -151.996073 D(2,3,4,9) = -2.554873 -146.383454 D(2,3,4,10) = 1.009160 57.820598 D(3,2,1,5) = -2.554873 -146.383454 D(3,2,1,6) = 1.009160 57.820598 D(4,3,2,7) = -2.652832 -151.996073 D(5,1,2,7) = 0.482428 27.641095 D(6,1,2,7) = -2.236724 -128.154853 D(7,2,3,8) = 0.598026 34.264373 D(8,3,4,9) = 0.482428 27.641095 D(8,3,4,10) = -2.236724 -128.154853