2023-03-27:12:07:43,901 INFO [psi4.optking.optwrapper:214] Creating a UserComput Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on cyan51.cluster.local *** at Mon Mar 27 12:07:46 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 3-8 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 476 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.277690000000 1.882600000000 0.024650000000 12.000000000000 C -1.688070000000 0.499540000000 -0.193030000000 12.000000000000 H -1.398890000000 0.376810000000 -1.258050000000 1.007825032230 H -2.437890000000 -0.275440000000 0.071790000000 1.007825032230 H -0.788970000000 0.368740000000 0.445290000000 1.007825032230 H -3.176800000000 2.013400000000 -0.613670000000 1.007825032230 H -1.527870000000 2.657580000000 -0.240180000000 1.007825032230 H -2.566870000000 2.005330000000 1.089670000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 1.31090 B = 0.09383 C = 0.09067 [cm^-1] Rotational constants: A = 39299.76029 B = 2812.83731 C = 2718.11089 [MHz] Nuclear repulsion = 42.036592607037868 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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: 6-311G** Blend: 6-311G** Number of shells: 40 Number of basis functions: 72 Number of Cartesian functions: 74 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 173298 Total Blocks = 1336 Max Points = 256 Max Functions = 72 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3-8 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.015 GiB; user supplied 0.015 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 15 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 110 Number of basis functions: 338 Number of Cartesian functions: 402 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 0.170 [GiB]. Minimum eigenvalue in the overlap matrix is 3.9196379739E-03. Reciprocal condition number of the overlap matrix is 5.9110863601E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 72 72 ------------------------- Total 72 72 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -79.28597606028183 -7.92860e+01 0.00000e+00 @DF-RKS iter 1: -79.51533823718796 -2.29362e-01 1.12809e-02 DIIS/ADIIS @DF-RKS iter 2: -79.29626396134302 2.19074e-01 1.36716e-02 DIIS/ADIIS @DF-RKS iter 3: -79.85384690728118 -5.57583e-01 4.52700e-04 DIIS/ADIIS @DF-RKS iter 4: -79.85436888645094 -5.21979e-04 1.14961e-04 DIIS/ADIIS @DF-RKS iter 5: -79.85440013387327 -3.12474e-05 1.48135e-05 DIIS @DF-RKS iter 6: -79.85440075100364 -6.17130e-07 5.32521e-07 DIIS @DF-RKS iter 7: -79.85440075179280 -7.89157e-10 7.54901e-08 DIIS @DF-RKS iter 8: -79.85440075180891 -1.61151e-11 1.41821e-08 DIIS @DF-RKS iter 9: -79.85440075180927 -3.55271e-13 4.91328e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 18.0000102202 ; deviation = 1.022e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.162419 2A -10.162186 3A -0.754564 4A -0.607523 5A -0.438145 6A -0.438144 7A -0.364754 8A -0.343083 9A -0.343082 Virtual: 10A 0.044606 11A 0.088302 12A 0.099928 13A 0.099929 14A 0.135501 15A 0.135502 16A 0.223646 17A 0.301086 18A 0.301102 19A 0.323532 20A 0.323535 21A 0.325496 22A 0.525002 23A 0.553274 24A 0.576603 25A 0.576607 26A 0.595228 27A 0.595236 28A 0.610409 29A 0.762774 30A 0.857413 31A 0.957160 32A 0.957161 33A 1.262442 34A 1.262443 35A 1.439652 36A 1.448591 37A 1.451197 38A 1.451198 39A 1.471701 40A 1.471707 41A 1.508914 42A 1.677673 43A 1.688702 44A 1.688710 45A 1.827023 46A 1.827023 47A 1.942437 48A 2.056921 49A 2.068812 50A 2.068815 51A 2.252621 52A 2.303235 53A 2.303237 54A 2.382620 55A 2.382627 2023-03-27:12:07:54,81 INFO [psi4.driver.driver:640] Return gradient(): -79.85440075180927 2023-03-27:12:07:54,83 INFO [psi4.driver.driver:641] [[ 0.00348529 -0.00817150 -0.00128120] [-0.00348197 0.00817046 0.00128452] [ 0.00137671 0.00288028 -0.01105144] [-0.01004978 -0.00429561 0.00357843] [ 0.00808407 0.00278931 0.00768383] [-0.00808793 -0.00278864 -0.00768615] [ 0.01005084 0.00429635 -0.00357946] [-0.00137723 -0.00288065 0.01105145]] 2023-03-27:12:07:54,108 INFO [psi4.optking.molsys:874] Projected (PHP) Hessian matrix 0.304462 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.325591 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.325591 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0.002409 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.002409 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.002409 2023-03-27:12:07:54,108 INFO [psi4.optking.opt_helper:168] Geometry (au) Gradient (au) -4.3042102987 3.5575984038 0.0465817490 0.0034852897 -0.0081714988 -0.0012811951 -3.1899899806 0.9439937887 -0.3647738340 -0.0034819727 0.0081704566 0.0012845214 -2.6435189796 0.7120677013 -2.3773699521 0.0013767117 0.0028802841 -0.0110514431 -4.6069444240 -0.5205061640 0.1356634385 -0.0100497796 -0.0042956082 0.0035784344 -1.4909372212 0.6968176115 0.8414761464 0.0080840653 0.0027893128 0.0076838331 -6.0032819554 3.8047745810 -1.1596682314 -0.0080879284 -0.0027886441 -0.0076861458 -2.8872558553 5.0220983565 -0.4538744208 0.0100508405 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,2) 1.51917 0.08637 0.01799 1.53716 R(1,6) 1.11039 -0.08766 -0.01709 1.09330 R(1,7) 1.11039 -0.08766 -0.01709 1.09330 R(1,8) 1.11039 -0.08765 -0.01708 1.09330 R(2,3) 1.11039 -0.08765 -0.01708 1.09330 R(2,4) 1.11038 -0.08764 -0.01708 1.09330 R(2,5) 1.11038 -0.08762 -0.01708 1.09330 B(1,2,3) 109.82442 0.00034 1.55925 111.38367 B(1,2,4) 109.82465 0.00034 1.55932 111.38397 B(1,2,5) 109.82450 0.00034 1.55969 111.38420 B(2,1,6) 109.82457 0.00034 1.55970 111.38427 B(2,1,7) 109.82453 0.00034 1.55941 111.38394 B(2,1,8) 109.82442 0.00034 1.55929 111.38370 B(3,2,4) 109.11542 -0.00035 -1.62333 107.49208 B(3,2,5) 109.11603 -0.00035 -1.62334 107.49269 B(4,2,5) 109.11541 -0.00035 -1.62234 107.49307 B(6,1,7) 109.11528 -0.00035 -1.62228 107.49300 B(6,1,8) 109.11574 -0.00035 -1.62311 107.49263 B(7,1,8) 109.11590 -0.00035 -1.62376 107.49214 D(3,2,1,6) 59.99989 0.00000 0.00013 60.00002 D(3,2,1,7) -59.99972 -0.00000 -0.00096 -60.00068 D(3,2,1,8) 180.00000 0.00000 0.00000 180.00000 D(4,2,1,6) -59.99988 0.00000 0.00074 -59.99914 D(4,2,1,7) 180.00000 -0.00000 0.00000 180.00000 D(4,2,1,8) 60.00023 0.00000 0.00070 60.00094 D(5,2,1,6) 180.00000 -0.00000 0.00000 180.00000 D(5,2,1,7) 60.00071 -0.00000 -0.00131 59.99939 D(5,2,1,8) -59.99957 -0.00000 -0.00025 -59.99983 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 1 -79.85440075 -7.99e+01 1.06e-02 6.09e-03 o 3.40e-02 2.44e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2811830513 1.8907883689 0.0259344638 C -1.6845792720 0.4913513054 -0.1943166602 H -1.3904740396 0.3429448328 -1.2368059081 H -2.4030755110 -0.2927290766 0.0592374904 H -0.7960409704 0.3350828231 0.4232485785 H -3.1697227655 2.0470574761 -0.5916292501 H -1.5626875261 2.6748683105 -0.2276224973 H -2.5752868642 2.0391959597 1.0684237829 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.281183051324 1.890788368873 0.025934463788 C -1.684579271999 0.491351305370 -0.194316660231 H -1.390474039562 0.342944832847 -1.236805908096 H -2.403075510982 -0.292729076550 0.059237490436 H -0.796040970389 0.335082823083 0.423248578518 H -3.169722765462 2.047057476101 -0.591629250104 H -1.562687526113 2.674868310544 -0.227622497251 H -2.575286864170 2.039195959732 1.068423782941 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on cyan51.cluster.local *** at Mon Mar 27 12:07:54 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 3-8 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 476 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.281183051324 1.890788368873 0.025934463788 12.000000000000 C -1.684579271999 0.491351305370 -0.194316660231 12.000000000000 H -1.390474039562 0.342944832847 -1.236805908096 1.007825032230 H -2.403075510982 -0.292729076550 0.059237490436 1.007825032230 H -0.796040970389 0.335082823083 0.423248578518 1.007825032230 H -3.169722765462 2.047057476101 -0.591629250104 1.007825032230 H -1.562687526113 2.674868310544 -0.227622497251 1.007825032230 H -2.575286864170 2.039195959732 1.068423782941 1.007825032230 Running in c1 symmetry. Rotational constants: A = 1.31485 B = 0.09367 C = 0.09038 [cm^-1] Rotational constants: A = 39418.06756 B = 2808.07856 C = 2709.41127 [MHz] Nuclear repulsion = 42.087763401779888 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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: 6-311G** Blend: 6-311G** Number of shells: 40 Number of basis functions: 72 Number of Cartesian functions: 74 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exc2023-03-27:12:08:00,562 INFO [psi4.driver.driver:640] Return gradient(): -79.8562605822895 2023-03-27:12:08:00,563 INFO [psi4.driver.driver:641] [[-0.00116186 0.00272830 0.00042783] [ 0.00116218 -0.00272838 -0.00042755] [ 0.00005197 -0.00022182 0.00015143] [ 0.00023520 -0.00010590 -0.00008593] [-0.00005603 -0.00022033 -0.00015232] [ 0.00005585 0.00022049 0.00015225] [-0.00023529 0.00010583 0.00008582] [-0.00005203 0.00022180 -0.00015154]] 2023-03-27:12:08:00,593 INFO [psi4.optking.history:257] Performing BFGS update. 2023-03-27:12:08:00,597 INFO [psi4.optking.history:268] Using 1 previous steps for update. 2023-03-27:12:08:00,601 INFO [psi4.optking.history:302] Steps to be used in Hessian update: 1 2023-03-27:12:08:00,606 INFO [psi4.optking.history:400] Updated Hessian (in au) 0.324421 -0.008217 -0.008215 -0.008219 -0.008219 -0.008214 -0.008215 0.004331 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-0.007989 -0.000000 0.007989 -0.007988 0.000001 -0.004436 0.000355 0.000355 0.000356 0.000356 0.000355 0.000356 -0.000452 -0.000453 -0.000452 -0.046003 0.010654 -0.046002 0.000474 0.000474 0.000473 0.011438 0.059577 0.011439 -0.007990 0.000000 0.007989 -0.007990 0.000000 0.007989 -0.007989 0.000001 0.007990 -0.004435 0.000355 0.000354 0.000356 0.000356 0.000354 0.000355 -0.000452 -0.000 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,2) 1.53716 -0.02964 -0.00576 1.53140 R(1,6) 1.09330 0.00082 0.00001 1.09331 R(1,7) 1.09330 0.00082 0.00001 1.09331 R(1,8) 1.09330 0.00083 0.00001 1.09331 R(2,3) 1.09330 0.00083 0.00001 1.09331 R(2,4) 1.09330 0.00082 0.00001 1.09331 R(2,5) 1.09330 0.00082 0.00001 1.09331 B(1,2,3) 111.38367 -0.00002 -0.06883 111.31485 B(1,2,4) 111.38397 -0.00002 -0.06928 111.31469 B(1,2,5) 111.38420 -0.00002 -0.06910 111.31510 B(2,1,6) 111.38427 -0.00002 -0.06914 111.31513 B(2,1,7) 111.38394 -0.00002 -0.06926 111.31468 B(2,1,8) 111.38370 -0.00002 -0.06885 111.31485 B(3,2,4) 107.49208 0.00002 0.07385 107.56593 B(3,2,5) 107.49269 0.00002 0.07400 107.56669 B(4,2,5) 107.49307 0.00002 0.07319 107.56626 B(6,1,7) 107.49300 0.00002 0.07326 107.56626 B(6,1,8) 107.49263 0.00002 0.07404 107.56668 B(7,1,8) 107.49214 0.00002 0.07379 107.56593 D(3,2,1,6) 60.00002 -0.00000 -0.00068 59.99934 D(3,2,1,7) -60.00068 0.00000 0.00004 -60.00064 D(3,2,1,8) 180.00000 0.00000 0.00000 180.00000 D(4,2,1,6) -59.99914 -0.00000 -0.00091 -60.00005 D(4,2,1,7) 180.00000 -0.00000 0.00000 180.00000 D(4,2,1,8) 60.00094 -0.00000 -0.00035 60.00059 D(5,2,1,6) 180.00000 0.00000 0.00000 180.00000 D(5,2,1,7) 59.99939 0.00000 0.00059 59.99999 D(5,2,1,8) -59.99983 0.00000 0.00044 -59.99939 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 2 -79.85626058 -1.86e-03 3.60e-03 7.01e-04 o 1.09e-02 2.21e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2800667341 1.8881662119 0.0255241525 C -1.6856958081 0.4939736817 -0.1939067140 H -1.3920010724 0.3467828663 -1.2366938087 H -2.4050836564 -0.2891923451 0.0599777905 H -0.7972838472 0.3389166673 0.4241611044 H -3.1684784492 2.0432238730 -0.5925438595 H -1.5606785847 2.6713321243 -0.2283598031 H -2.5737618478 2.0353569206 1.0683111378 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.280066734100 1.888166211880 0.025524152504 C -1.685695808087 0.493973681686 -0.193906713957 H -1.392001072444 0.346782866286 -1.236693808656 H -2.405083656401 -0.289192345119 0.059977790522 H -0.797283847234 0.338916667314 0.424161104358 H -3.168478449225 2.043223873018 -0.592543859467 H -1.560678584688 2.671332124323 -0.228359803063 H -2.573761847820 2.035356920611 1.068311137758 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on cyan51.cluster.local *** at Mon Mar 27 12:08:00 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 3-8 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 476 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.280066734100 1.888166211880 0.025524152504 12.000000000000 C -1.685695808087 0.493973681686 -0.193906713957 12.000000000000 H -1.392001072444 0.346782866286 -1.236693808656 1.007825032230 H -2.405083656401 -0.289192345119 0.059977790522 1.007825032230 H -0.797283847234 0.338916667314 0.424161104358 1.007825032230 H -3.168478449225 2.043223873018 -0.592543859467 1.007825032230 H -1.560678584688 2.671332124323 -0.228359803063 1.007825032230 H -2.573761847820 2.035356920611 1.068311137758 1.007825032230 Running in c1 symmetry. Rotational constants: A = 1.31962 B = 0.09372 C = 0.09045 [cm^-1] Rotational constants: A = 39561.34619 B = 2809.77053 C = 2711.74984 [MHz] Nuclear repulsion = 42.161644389940783 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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: 6-311G** Blend: 6-311G** Number of shells: 40 Number of basis functions: 72 Number of Cartesian functions: 74 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 173229 Total Blocks = 1340 Max Points = 255 Max Functions = 72 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3-8 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 3-8 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/ethane_opt_1core_500mb_1.default.166320.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.015 GiB; user supplied 0.015 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 15 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 110 Number of basis functions: 338 Number of Cartesian functions: 402 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 0.170 [GiB]. Minimum eigenvalue in the overlap matrix is 3.9564674644E-03. Reciprocal condition number of the overlap matrix is 5.9496978963E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 72 72 9 9 9 0 ------------------------------------------------------- Total 72 72 9 9 9 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -79.85752385784289 -7.98575e+01 1.28807e-04 @DF-RKS iter 1: -79.85628108757155 1.24277e-03 2.19450e-05 DIIS @DF-RKS iter 2: -79.85628130178294 -2.14211e-07 2.02152e-05 DIIS @DF-RKS iter 3: -79.85628231512459 -1.01334e-06 3.82340e-06 DIIS @DF-RKS iter 4: -79.85628235241234 -3.72877e-08 1.34846e-07 DIIS @DF-RKS iter 5: -79.85628235246583 -5.34897e-11 1.11420e-08 DIIS @DF-RKS iter 6: -79.85628235246614 -3.12639e-13 1.91745e-10 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 17.9999947475 ; deviation = -5.252e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.158035 2A -10.157815 3A -0.753532 4A -0.617542 5A -0.436200 6A -0.436199 7A -0.369970 8A -0.345655 9A -0.345654 Virtual: 10A 0.047989 11A 0.2023-03-27:12:08:06,615 INFO [psi4.driver.driver:640] Return gradient(): -79.85628235246614 2023-03-27:12:08:06,617 INFO [psi4.driver.driver:641] [[-0.00028787 0.00066704 0.00010480] [ 0.00028788 -0.00066707 -0.00010480] [-0.00006448 0.00010171 0.00010700] [ 0.00002814 0.00015959 -0.00000985] [-0.00011743 0.00010138 -0.00004119] [ 0.00011742 -0.00010135 0.00004120] [-0.00002814 -0.00015959 0.00000986] [ 0.00006448 -0.00010170 -0.00010702]] 2023-03-27:12:08:06,645 INFO [psi4.optking.history:257] Performing BFGS update. 2023-03-27:12:08:06,650 INFO [psi4.optking.history:268] Using 2 previous steps for update. 2023-03-27:12:08:06,657 INFO [psi4.optking.history:302] Steps to be used in Hessian update: 2 1 2023-03-27:12:08:06,668 INFO [psi4.optking.history:400] Updated Hessian (in au) 0.292302 -0.002851 -0.002744 -0.002840 -0.002841 -0.002744 -0.002846 0.011058 0.011123 0.010964 0.010960 0.011124 0.011058 -0.011072 -0.011087 -0.011048 -0.011047 -0.011085 -0.011072 0.000073 0.000054 -0.000000 0.000020 0.000001 -0.000054 -0.000000 -0.000019 -0.000074 -0.002851 0.328414 0.002848 0.002825 0.002825 0.002848 0.002822 0.000711 0.000726 0.000688 0.000688 0.000726 0.000711 -0.001467 -0.001471 -0.001462 -0.001462 -0.001471 -0.001467 0.000018 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 -0.002744 0.002848 0.328465 0.002850 0.002850 0.002873 0.002848 0.000714 0.000730 0.000692 0.000692 0.000730 0.000714 -0.001471 -0.001475 -0.001466 -0.001466 -0.001475 -0.001471 0.000018 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 -0.002840 0.002825 0.002850 0.328419 0.002826 0.002850 0.002824 0.000708 0.000724 0.000686 0.000686 0.000724 0.000708 -0.001465 -0.001468 -0.001459 -0.001459 -0.001468 -0.001464 0.000017 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 -0.002841 0.002825 0.002850 0.002826 0.328419 0.002850 0.002824 0.000709 0.000724 0.000687 0.000686 0.000725 0.000709 -0.001465 -0.001469 -0.001460 -0.001460 -0.001469 -0.001465 0.000017 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 -0.002744 0.002848 0.002873 0.002850 0.002850 0.328467 0.002848 0.000715 0.000730 0.000692 0.000692 0.000730 0.000715 -0.001471 -0.001475 -0.001466 -0.001466 -0.001475 -0.001471 0.000018 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 -0.002846 0.002822 0.002848 0.002824 0.002824 0.002848 0.328421 0.000710 0.000725 0.000687 0.000687 0.000725 0.000709 -0.001466 -0.001469 -0.001460 -0.001460 -0.001469 -0.001465 0.000017 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 0.011058 0.000711 0.000714 0.000708 0.000709 0.000715 0.000710 0.111797 -0.017328 -0.017334 0.000811 0.000815 0.000812 -0.046634 -0.046635 0.011776 -0.000572 -0.000575 -0.000574 0.000003 0.000000 -0.000000 -0.004461 -0.004464 -0.004465 0.004464 0.004461 0.004461 0.011123 0.000726 0.000730 0.000724 0.000724 0.000730 0.000725 -0.017328 0.111804 -0.017331 0.000814 0.000818 0.000815 -0.046637 0.011769 -0.046635 -0.000575 -0.000579 -0.000578 0.004468 0.004465 0.004464 0.000003 0.000000 -0.000000 -0.004464 -0.004467 -0.004468 0.010964 0.000688 0.000692 0.000686 0.000687 0.000692 0.000687 -0.017334 -0.017331 0.111795 0.000810 0.000813 0.000810 0.011774 -0.046633 -0.046630 -0.000570 -0.000574 -0.000573 -0.004461 -0.004464 -0.004464 0.004467 0.004464 0.004464 -0.000000 -0.000003 -0.000004 0.010960 0.000688 0.000692 0.000686 0.000686 0.000692 0.000687 0.000811 0.000814 0.000810 0.111796 -0.017330 -0.017333 -0.000573 -0.000574 -0.000570 -0.046630 -0.046634 0.011774 0.000004 -0.004464 0.004464 0.000003 -0.004464 0.004464 0.000000 -0.004467 0.004461 0.011124 0.000726 0.000730 0.000724 0.000725 0.000730 0.000725 0.000815 0.000818 0.000813 -0.017330 0.111803 -0.017329 -0.000578 -0.000578 -0.000575 -0.046635 0.011769 -0.046637 0.004468 0.000000 -0.004464 0.004467 -0.000000 -0.004465 0.004464 -0.000003 -0.004468 0.011058 0.000711 0.000714 0.000708 0.000709 0.000715 0.000709 0.000812 0.000815 0.000810 -0.017333 -0.017329 0.111798 -0.000574 -0.000575 -0.000571 0.011776 -0.046635 -0.046634 -0.004461 0.004465 0.000000 -0.004461 0.004464 -0.000000 -0.004464 0.004461 -0.000003 -0.011072 -0.001467 -0.001471 -0.001465 -0.001465 -0.001471 -0.001466 -0.046634 -0.046637 0.011774 -0.000573 -0.000578 -0.000574 0.061520 0.012312 0.012308 0.000314 0.000318 0.000317 0.007627 0.007630 0.007631 -0.007634 -0.007631 -0.007630 0.000000 0.000003 0.000004 -0.011087 -0.001471 -0.001475 -0.001468 -0.001469 -0.001475 -0.001469 -0.046635 0.011769 -0.046633 -0.000574 -0.000578 -0.000575 0.012312 0.061522 0.012309 0.000315 0.000319 0.000318 -0.007634 -0.007631 -0.007630 -0.000003 -0.000000 0.000001 0.007630 0.007634 0.007634 -0.011048 -0.001462 -0.001466 -0.001459 -0.001460 -0.001466 -0.001460 0.011776 -0.046635 -0.046630 -0.000570 -0.000575 -0.000571 0.012308 0.012309 0.061515 0.000311 0.000315 0.000314 -0.000004 -0.000001 0.000000 0.007627 0.007630 0.007631 -0.007630 -0.007627 -0.007626 -0.011047 -0.001462 -0.001466 -0.001459 -0.001460 -0.001466 -0.001460 -0.000572 -0.000575 -0.000570 -0.046630 -0.046635 0.011776 0.000314 0.000315 0.000311 0.061515 0.012309 0.012308 0.007626 -0.007631 -0.000000 0.007627 -0.007630 0.000001 0.007630 -0.007627 0.000004 -0.011085 -0.001471 -0.001475 -0.001468 -0.001469 -0.001475 -0.001469 -0.000575 -0.000579 -0.000574 -0.046634 0.011769 -0.046635 0.000318 0.000319 0.000315 0.012309 0.061523 0.012312 -0.007634 -0.000001 0.007630 -0.007634 -0.000000 0.007631 -0.007630 0.000003 0.007634 -0.011072 -0.001467 -0.001471 -0.001464 -0.001465 -0.001471 -0.001465 -0.000574 -0.000578 -0.000573 0.011774 -0.046637 -0.046634 0.000317 0.000318 0.000314 0.012308 0.012312 0.061519 -0.000004 0.007630 -0.007630 -0.000003 0.007630 -0.007630 0.000000 0.007634 -0.007627 0.000073 0.000018 0.000018 0.000017 0.000017 0.000018 0.000017 0.000003 0.004468 -0.004461 0.000004 0.004468 -0.004461 0.007627 -0.007634 -0.000004 0.007626 -0.007634 -0.000004 0.017227 0.004507 0.004507 0.004508 -0.008212 -0.008212 0.004508 -0.008212 -0.008212 0.000054 0.000013 0.000013 0.000013 0.000013 0.000013 0.000013 0.000000 0.004465 -0.004464 -0.004464 0.000000 0.004465 0.007630 -0.007631 -0.000001 -0.007631 -0.000001 0.007630 0.004507 0.017227 0.004508 -0.008212 0.004508 -0.008212 -0.008212 0.004508 -0.008212 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.004464 -0.004464 0.004464 -0.004464 0.000000 0.007631 -0.007630 0.000000 -0.000000 0.007630 -0.007630 0.004507 0.004508 0.017227 -0.008212 -0.008212 0.004508 -0.008212 -0.008212 0.004507 0.000020 0.000005 0.000005 0.000005 0.000005 0.000005 0.000005 -0.004461 0.000003 0.004467 0.000003 0.004467 -0.004461 -0.007634 -0.000003 0.007627 0.007627 -0.007634 -0.000003 0.004508 -0.008212 -0.008212 0.017227 0.004507 0.004507 0.004508 -0.008212 -0.008212 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004464 0.000000 0.004464 -0.004464 -0.000000 0.004464 -0.007631 -0.000000 0.007630 -0.007630 -0.000000 0.007630 -0.008212 0.004508 -0.008212 0.004507 0.017227 0.004508 -0.008212 0.004507 -0.008212 -0.000054 -0.000013 -0.000013 -0.000013 -0.000013 -0.000013 -0.000013 -0.004465 -0.000000 0.004464 0.004464 -0.004465 -0.000000 -0.007630 0.000001 0.007631 0.000001 0.007631 -0.007630 -0.008212 -0.008212 0.004508 0.004507 0.004508 0.017227 -0.008212 -0.008212 0.004507 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.004464 -0.004464 -0.000000 0.000000 0.004464 -0.004464 0.000000 0.007630 -0.007630 0.007630 -0.007630 0.000000 0.004508 -0.008212 -0.008212 0.004508 -0.008212 -0.008212 0.017227 0.004507 0.004508 -0.000019 -0.000005 -0.000005 -0.000005 -0.000005 -0.000005 -0.000005 0.004461 -0.004467 -0.000003 -0.004467 -0.000003 0.004461 0.000003 0.007634 -0.007627 -0.007627 0.000003 0.007634 -0.008212 0.004508 -0.008212 -0.008212 0.004507 -0.008212 0.004507 0.017227 0.004508 -0.000074 -0.000018 -0.000018 -0.000018 -0.000018 -0.000018 -0.000018 0.004461 -0.004468 -0.000004 0.004461 -0.004468 -0.000003 0.000004 0.007634 -0.007626 0.000004 0.007634 -0.007627 -0.008212 -0.008212 0.004507 -0.008212 -0.008212 0.004507 0.004508 0.004508 0.017227 2023-03-27:12:08:06,675 INFO [psi4.optking.molsys:874] Projected (PHP) Hessian matrix 0.292302 -0.002851 -0.002744 -0.002840 -0.002841 -0.002744 -0.002846 0.011058 0.011123 0.010964 0.010960 0.011124 0.011058 -0.011072 -0.011087 -0.011048 -0.011047 -0.011085 -0.011072 0.000073 0.000054 -0.000000 0.000020 0.000001 -0.000054 -0.000000 -0.000019 -0.000074 -0.002851 0.328414 0.002848 0.002825 0.002825 0.002848 0.002822 0.000711 0.000726 0.000688 0.000688 0.000726 0.000711 -0.001467 -0.001471 -0.001462 -0.001462 -0.001471 -0.001467 0.000018 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 -0.002744 0.002848 0.328465 0.002850 0.002850 0.002873 0.002848 0.000714 0.000730 0.000692 0.000692 0.000730 0.000714 -0.001471 -0.001475 -0.001466 -0.001466 -0.001475 -0.001471 0.000018 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 -0.002840 0.002825 0.002850 0.328419 0.002826 0.002850 0.002824 0.000708 0.000724 0.000686 0.000686 0.000724 0.000708 -0.001465 -0.001468 -0.001459 -0.001459 -0.001468 -0.001464 0.000017 0.000013 -0.000000 0.000005 0.000000 -0.000013 0.000000 -0.000005 -0.000018 -0.002841 0.002825 0.002850 0.002826 0.328419 0.002850 0.002824 0.000709 0.000724 0.000687 0.000686 0.00 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,2) 1.53140 -0.00277 -0.00075 1.53066 R(1,6) 1.09331 0.00110 0.00019 1.09350 R(1,7) 1.09331 0.00111 0.00019 1.09350 R(1,8) 1.09331 0.00110 0.00019 1.09350 R(2,3) 1.09331 0.00110 0.00019 1.09350 R(2,4) 1.09331 0.00111 0.00019 1.09350 R(2,5) 1.09331 0.00110 0.00019 1.09350 B(1,2,3) 111.31485 0.00001 0.03440 111.34925 B(1,2,4) 111.31469 0.00001 0.03506 111.34974 B(1,2,5) 111.31510 0.00001 0.03375 111.34885 B(2,1,6) 111.31513 0.00001 0.03372 111.34885 B(2,1,7) 111.31468 0.00001 0.03507 111.34974 B(2,1,8) 111.31485 0.00001 0.03440 111.34925 B(3,2,4) 107.56593 -0.00001 -0.03634 107.52959 B(3,2,5) 107.56669 -0.00001 -0.03724 107.52945 B(4,2,5) 107.56626 -0.00001 -0.03646 107.52980 B(6,1,7) 107.56626 -0.00001 -0.03645 107.52980 B(6,1,8) 107.56668 -0.00001 -0.03723 107.52945 B(7,1,8) 107.56593 -0.00001 -0.03634 107.52959 D(3,2,1,6) 59.99934 0.00000 0.00118 60.00053 D(3,2,1,7) -60.00064 0.00000 0.00091 -59.99973 D(3,2,1,8) 180.00000 -0.00000 0.00000 180.00000 D(4,2,1,6) -60.00005 0.00000 0.00031 -59.99974 D(4,2,1,7) 180.00000 0.00000 0.00000 180.00000 D(4,2,1,8) 60.00059 -0.00000 -0.00085 59.99974 D(5,2,1,6) 180.00000 0.00000 0.00000 180.00000 D(5,2,1,7) 59.99999 -0.00000 -0.00024 59.99975 D(5,2,1,8) -59.99939 -0.00000 -0.00112 -60.00052 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 3 -79.85628235 -2.18e-05 3.36e-04 1.07e-04 o 1.41e-03 5.13e-04 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2799161640 1.8878286008 0.0254714550 C -1.6858463408 0.4943113880 -0.1938539631 H -1.3918881460 0.3464908278 -1.2366738913 H -2.4049129181 -0.2894515992 0.0599146493 H -0.7972142281 0.3386298020 0.4240708668 H -3.1685483085 2.0435101895 -0.5924532901 H -1.5608496046 2.6715915891 -0.2282972369 H -2.5738742900 2.0356492020 1.0682914104 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.279916164047 1.887828600751 0.025471454985 C -1.685846340764 0.494311388005 -0.193853963108 H -1.391888145986 0.346490827816 -1.236673891252 H -2.404912918082 -0.289451599208 0.059914649294 H -0.797214228076 0.338629801983 0.424070866768 H -3.168548308490 2.043510189510 -0.592453290120 H -1.560849604577 2.671591589118 -0.228297236937 H -2.573874289978 2.035649202025 1.068291410371 Scratch directory: /scratch/jj1m21/ gradient() will perform analytic gradient computation. *** tstart() called on cyan51.cluster.local *** at Mon Mar 27 12:08:06 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 3-8 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 476 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.279916164047 1.887828600751 0.025471454985 12.000000000000 C -1.685846340764 0.494311388005 -0.193853963108 12.000000000000 H -1.391888145986 0.346490827816 -1.236673891252 1.007825032230 H -2.404912918082 -0.289451599208 0.059914649294 1.007825032230 H -0.797214228076 0.338629801983 0.424070866768 1.007825032230 H -3.168548308490 2.043510189510 -0.592453290120 1.007825032230 H -1.560849604577 2.671591589118 -0.228297236937 1.007825032230 H -2.573874289978 2.035649202025 1.068291410371 1.007825032230 Running in c1 symmetry. Rotational constants: A = 1.31999 B = 0.09373 C = 0.09046 [cm^-1] Rotational constants: A = 39572.17307 B = 2809.88148 C = 2711.89234 [MHz] Nuclear repulsion = 42.164863995650606 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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: 6-311G** Blend: 6-311G** Number of shells: 40 Number of basis functions: 72 Number of Cartesian functions: 74 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 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 = 173224 Total Blocks = 1337 Max Points = 256 Max Functions = 72 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3-8 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs atoms 3-8 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs Reading orbitals from file /scratch/jj1m21/ethane_opt_1core_500mb_1.default.166320.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.015 GiB; user supplied 0.015 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 15 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 110 Number of basis functions: 338 Number of Cartesian functions: 402 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.0% of DFT collocation blocks in 0.170 [GiB]. Minimum eigenvalue in the overlap matrix is 3.9525951065E-03. Reciprocal condition number of the overlap matrix is 5.9442622140E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 72 72 9 9 9 0 ------------------------------------------------------- Total 72 72 9 9 9 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -79.85621460127854 -7.98562e+01 2.30768e-05 @DF-RKS iter 1: -79.85628283338497 -6.82321e-05 2.94104e-06 DIIS @DF-RKS iter 2: -79.85628283715894 -3.77398e-09 2.69551e-06 DIIS @DF-RKS iter 3: -79.85628285488468 -1.77257e-08 4.96235e-07 DIIS @DF-RKS iter 4: -79.85628285554129 -6.56613e-10 1.60832e-08 DIIS @DF-RKS iter 5: -79.85628285554220 -9.09495e-13 3.34663e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 17.9999929579 ; deviation = -7.042e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.158068 2A -10.157848 3A -0.753613 4A -0.617520 5A -0.436165 6A -0.436164 7A -0.370247 8A -0.345534 9A -0.345532 Virtual: 10A 0.047989 11A 0.087385 12A 0.103577 13A 0.103579 14A 0.139117 15A 0.139120 16A 0.224975 17A 0.298159 18A 0.298164 19A 0.330452 20A 0.331460 21A 0.331466 22A 0.531657 23A 0.568497 24A 0.583107 25A 0.583110 26A 0.601449 27A 0.601450 28A 0.616333 29A 0.757387 30A 0.863042 31A 0.958863 32A 0.958866 33A 1.251252 34A 1.251256 35A 1.463452 36A 1.465768 37A 1.465769 38A 1.470249 39A 1.474293 40A 1.474294 41A 1.495456 42A 1.692695 43A 1.693816 44A 1.693819 45A 1.823725 46A 1.823732 47A 1.978980 48A 2.090937 49A 2.090940 50A 2.096311 51A 2.272632 52A 2.317622 53A 2.317632 54A 2.374717 55A 2.374724 56A 2.431608 57A 2.518180 58A 2.518189 59A 2.577655 60A 2.577657 61A 2.647374 62A 2.647380 63A 2.739901 64A 2.766810 65A 3.153225 66A 3.791574 67A 3.791582 68A 3.808333 69A 3.808335 70A 4.216271 71A 23.884397 72A 23.959165 Final Occupation by Irrep: A DOCC [ 9 ] NA [ 9 ] NB [ 9 ] @DF-RKS Final Energy: -79.85628285554220 => Energetics <= Nuclear Repulsion Energy = 42.1648639956506059 One-Electron Energy = -189.1701547108029331 Two-Electron Energy = 77.7579002749238128 DFT Exchange-Correlation Energy = -10.6088924153136812 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -79.8562828555422044 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 : 67.4478451 -67.4478451 -0.0000000 Dipole Y : -40.5143296 40.5143296 0.0000000 Dipole Z : 2.8637714 -2.8637714 -0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on cyan51.cluster.local at Mon Mar 27 12:08:10 2023 Module time: user time = 3.53 seconds = 0.06 minutes system time = 0.29 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 23.25 seconds = 0.39 minutes system time = 1.21 seconds = 0.02 minutes total time = 24 seconds = 0.40 minutes *** tstart() called on cyan51.cluster.local *** at Mon Mar 27 12:08:10 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.279916164047 1.887828600751 0.025471454985 12.000000000000 C -1.685846340764 0.494311388005 2023-03-27:12:08:11,911 INFO [psi4.driver.driver:640] Return gradient(): -79.8562828555422 2023-03-27:12:08:11,913 INFO [psi4.driver.driver:641] [[-0.00007285 0.00017065 0.00002866] [ 0.00007284 -0.00017065 -0.00002867] [-0.00001800 0.00003197 0.00002483] [ 0.00000199 0.00004390 -0.00000054] [-0.00002978 0.00003356 -0.00000762] [ 0.00002979 -0.00003356 0.00000763] [-0.00000199 -0.00004390 0.00000053] [ 0.00001799 -0.00003196 -0.00002483]] 2023-03-27:12:08:11,937 INFO [psi4.optking.history:257] Performing BFGS update. 2023-03-27:12:08:11,941 INFO [psi4.optking.history:268] Using 3 previous steps for update. 2023-03-27:12:08:11,952 INFO [psi4.optking.history:302] Steps to be used in Hessian update: 3 2 1 2023-03-27:12:08:11,970 INFO [psi4.optking.history:400] Updated Hessian (in au) 0.279923 0.004681 0.004729 0.004649 0.004649 0.004730 0.004684 0.016169 0.016337 0.016320 0.016315 0.016339 0.016169 -0.016656 -0.016759 -0.016729 -0.016728 -0.016756 -0.016656 0.000098 0.000045 -0.000000 0.000054 0.000001 -0.000044 -0.000000 -0.000054 -0.000099 0.004681 0.324855 -0.000627 -0.000695 -0.000696 -0.000628 -0.000735 -0.001758 -0.001810 -0.002018 -0.002019 -0.001810 -0.001757 0.001250 0.001316 0.001345 0.001345 0.001316 0.001250 0.000019 0.000038 -0.000000 -0.000018 0.000000 -0.000037 0.000000 0.000018 -0.000019 0.004729 -0.000627 0.325077 -0.000585 -0.000586 -0.000515 -0.000626 -0.001696 -0.001749 -0.001964 -0.001965 -0.001749 -0.001696 0.001186 0.001254 0.001284 0.001284 0.001253 0.001187 0.000021 0.000039 -0.000000 -0.000018 0.000000 -0.000039 0.000000 0.000019 -0.000021 0.004649 -0.000695 -0.000585 0.324938 -0.000655 -0.000586 -0.000694 -0.001733 -0.001785 -0.001995 -0.001996 -0.001785 -0.001733 0.001224 0.001290 0.001319 0.001319 0.001290 0.001224 0.000020 0.000038 -0.000000 -0.000018 0.000000 -0.000038 0.000000 0.000018 -0.000020 0.004649 -0.000696 -0.000586 -0.000655 0.324937 -0.000587 -0.000695 -0.001733 -0.001786 -0.001995 -0.001996 -0.001785 -0.001733 0.001224 0.001290 0.001320 0.001319 0.001290 0.001224 0.000020 0.000038 -0.000000 -0.000018 0.000000 -0.000038 0.000000 0.000018 -0.000020 0.004730 -0.000628 -0.000515 -0.000586 -0.000587 0.325078 -0.000627 -0.001697 -0.001749 -0.001964 -0.001965 -0.001749 -0.001696 0.001186 0.001254 0.001284 0.001284 0.001254 0.001187 0.000021 0.000039 -0.000000 -0.000018 0.000000 -0.000039 0.000000 0.000019 -0.000021 0.004684 -0.000735 -0.000626 -0.000694 -0.000695 -0.000627 0.324865 -0.001758 -0.001810 -0.002018 -0.002019 -0.001810 -0.001757 0.001250 0.001316 0.001345 0.001345 0.001316 0.001250 0.000019 0.000038 -0.000000 -0.000018 0.000000 -0.000037 0.000000 0.000018 -0.000019 0.016169 -0.001758 -0.001696 -0.001733 -0.001733 -0.001697 -0.001758 0.110172 -0.019094 -0.019217 -0.001099 -0.000979 -0.000934 -0.044718 -0.044671 0.013678 0.001384 0.001367 0.001320 0.000004 0.000017 -0.000000 -0.004459 -0.004446 -0.004464 0.004446 0.004460 0.004442 0.016337 -0.001810 -0.001749 -0.001785 -0.001786 -0.001749 -0.001810 -0.019094 0.110083 -0.019261 -0.001144 -0.001023 -0.000978 -0.044671 0.013709 -0.044607 0.001431 0.001414 0.001367 0.004451 0.004464 0.004446 -0.000013 0.000000 -0.000017 -0.004447 -0.004433 -0.004451 0.016320 -0.002018 -0.001964 -0.001995 -0.001995 -0.001964 -0.002018 -0.019217 -0.019261 0.109852 -0.001253 -0.001145 -0.001100 0.013788 -0.044498 -0.044483 0.001554 0.001540 0.001494 -0.004445 -0.004432 -0.004447 0.004434 0.004447 0.004432 0.000000 0.000013 -0.000001 0.016315 -0.002019 -0.001965 -0.001996 -0.001996 -0.001965 -0.002019 -0.001099 -0.001144 -0.001253 0.109854 -0.019260 -0.019216 0.001493 0.001539 0.001554 -0.044485 -0.044500 0.013787 0.000001 -0.004432 0.004446 -0.000013 -0.004446 0.004432 -0.000000 -0.004433 0.004445 0.016339 -0.001810 -0.001749 -0.001785 -0.001785 -0.001749 -0.001810 -0.000979 -0.001023 -0.001145 -0.019260 0.110083 -0.019094 0.001367 0.001415 0.001432 -0.044607 0.013708 -0.044671 0.004451 0.000017 -0.004447 0.004434 0.000000 -0.004464 0.004447 0.000013 -0.004451 0.016169 -0.001757 -0.001696 -0.001733 -0.001733 -0.001696 -0.001757 -0.000934 -0.000978 -0.001100 -0.019216 -0.019094 0.110172 0.001320 0.001367 0.001384 0.013678 -0.044672 -0.044718 -0.004442 0.004464 0.000000 -0.004459 0.004447 -0.000017 -0.004447 0.004459 -0.000004 -0.016656 0.001250 0.001186 0.001224 0.001224 0.001186 0.001250 -0.044718 -0.044671 0.013788 0.001493 0.001367 0.001320 0.059377 0.010164 0.010146 -0.001804 -0.001786 -0.001736 0.007642 0.007628 0.007646 -0.007633 -0.007647 -0.007628 0.000000 -0.000014 0.000004 -0.016759 0.001316 0.001254 0.001290 0.001290 0.001254 0.001316 -0.044671 0.013709 -0.044498 0.001539 0.001415 0.001367 0.010164 0.059277 0.010096 -0.001854 -0.001837 -0.001787 -0.007650 -0.007664 -0.007646 0.000014 -0.000000 0.000017 0.007646 0.007632 0.007650 -0.016729 0.001345 0.001284 0.001319 0.001320 0.001284 0.001345 0.013678 -0.044607 -0.044483 0.001554 0.001432 0.001384 0.010146 0.010096 0.059242 -0.001871 -0.001854 -0.001805 -0.000003 -0.000017 0.000000 0.007660 0.007646 0.007663 -0.007646 -0.007660 -0.007643 -0.016728 0.001345 0.001284 0.001319 0.001319 0.001284 0.001345 0.001384 0.001431 0.001554 -0.044485 -0.044607 0.013678 -0.001804 -0.001854 -0.001871 0.059243 0.010098 0.010147 0.007643 -0.007663 0.000000 0.007660 -0.007646 0.000017 0.007646 -0.007660 0.000003 -0.016756 0.001316 0.001253 0.001290 0.001290 0.001254 0.001316 0.001367 0.001414 0.001540 -0.044500 0.013708 -0.044672 -0.001786 -0.001837 -0.001854 0.010098 0.059278 0.010164 -0.007650 -0.000017 0.007646 -0.007632 -0.000000 0.007663 -0.007646 -0.000014 0.007650 -0.016656 0.001250 0.001187 0.001224 0.001224 0.001187 0.001250 0.001320 0.001367 0.001494 0.013787 -0.044671 -0.044718 -0.001736 -0.001787 -0.001805 0.010147 0.010164 0.059376 -0.000004 0.007628 -0.007646 0.000014 0.007646 -0.007629 0.000000 0.007633 -0.007642 0.000098 0.000019 0.000021 0.000020 0.000020 0.000021 0.00001 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ R(1,2) 1.53066 -0.00056 -0.00024 1.53042 R(1,6) 1.09350 0.00028 0.00007 1.09356 R(1,7) 1.09350 0.00027 0.00007 1.09356 R(1,8) 1.09350 0.00027 0.00007 1.09356 R(2,3) 1.09350 0.00027 0.00007 1.09356 R(2,4) 1.09350 0.00027 0.00007 1.09356 R(2,5) 1.09350 0.00028 0.00007 1.09356 B(1,2,3) 111.34925 0.00000 0.01439 111.36364 B(1,2,4) 111.34974 0.00000 0.01480 111.36454 B(1,2,5) 111.34885 0.00000 0.01568 111.36453 B(2,1,6) 111.34885 0.00000 0.01568 111.36452 B(2,1,7) 111.34974 0.00000 0.01480 111.36454 B(2,1,8) 111.34925 0.00000 0.01438 111.36364 B(3,2,4) 107.52959 -0.00000 -0.01581 107.51378 B(3,2,5) 107.52945 -0.00000 -0.01605 107.51341 B(4,2,5) 107.52980 -0.00000 -0.01601 107.51379 B(6,1,7) 107.52980 -0.00000 -0.01601 107.51379 B(6,1,8) 107.52945 -0.00000 -0.01604 107.51341 B(7,1,8) 107.52959 -0.00000 -0.01581 107.51378 D(3,2,1,6) 60.00053 -0.00000 -0.00000 60.00053 D(3,2,1,7) -59.99973 -0.00000 -0.00032 -60.00005 D(3,2,1,8) 180.00000 -0.00000 0.00000 180.00000 D(4,2,1,6) -59.99974 0.00000 0.00031 -59.99943 D(4,2,1,7) 180.00000 -0.00000 0.00000 180.00000 D(4,2,1,8) 59.99974 0.00000 0.00030 60.00004 D(5,2,1,6) 180.00000 -0.00000 0.00000 180.00000 D(5,2,1,7) 59.99975 -0.00000 -0.00033 59.99942 D(5,2,1,8) -60.00052 0.00000 -0.00002 -60.00053 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 4 -79.85628286 -5.03e-07 * 6.80e-05 * 2.80e-05 o 4.46e-04 * 2.04e-04 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.2798723448 1.8877209099 0.0254506306 C -1.6858901596 0.4944190947 -0.1938331354 H -1.3918275352 0.3463310104 -1.2366548827 H -2.4048090560 -0.2895880543 0.0598800063 H -0.7971740404 0.3384579114 0.4240186352 H -3.1685884167 2.0436821061 -0.5924012063 H -1.5609534187 2.6717280617 -0.2282624123 H -2.5739350287 2.0358089602 1.0682723645 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.279916164047 1.887828600751 0.025471454985 C -1.685846340764 0.494311388005 -0.193853963108 H -1.391888145986 0.346490827816 -1.236673891252 H -2.404912918082 -0.289451599208 0.059914649294 H -0.797214228076 0.338629801983 0.424070866768 H -3.168548308490 2.043510189510 -0.592453290120 H -1.560849604577 2.671591589118 -0.228297236937 H -2.573874289978 2.035649202025 1.068291410371 .004684 -0.000735 -0.000626 -0.000694 -0.000695 -0.000627 0.324865 -0.001758 -0.001810 -0.002018 -0.002019 -0.001810 -0.001757 0.001250 0.001316 0.001345 0.001345 0.001316 0.001250 0.000019 0.000038 -0.000000 -0.000018 0.000000 -0.000037 0.000000 0.000018 -0.000019 0.016169 -0.001758 -0.001696 -0.001733 -0.001733 -0.001697 -0.001758 0.110172 -0.019094 -0.019217 -0.001099 -0.000979 -0.000934 -0.044718 -0.044671 0.013678 0.001384 0.001367 0.001320 0.000004 0.000017 -0.000000 -0.004459 -0.004446 -0.004464 0.004446 0.004460 0.004442 0.016337 -0.001810 -0.001749 -0.001785 -0.001786 -0.001749 -0.001810 -0.019094 0.110083 -0.019261 -0.001144 -0.001023 -0.000978 -0.044671 0.013709 -0.044607 0.001431 0.001414 0.001367 0.004451 0.004464 0.004446 -0.000013 0.000000 -0.000017 -0.004447 -0.004433 -0.004451 0.016320 -0.002018 -0.001964 -0.001995 -0.001995 -0.001964 -0.002018 -0.019217 -0.019261 0.109852 -0.001253 -0.001145 -0.001100 0.013788 -0.044498 -0.044483 0.001554 0.001540 0.001494 -0.004445 -0.004432 -0.004447 0.004434 0.004447 0.004432 0.000000 0.000013 -0.000001 0.016315 -0.002019 -0.001965 -0.001996 -0.001996 -0.001965 -0.002019 -0.001099 -0.001144 -0.001253 0.109854 -0.019260 -0.019216 0.001493 0.001539 0.001554 -0.044485 -0.044500 0.013787 0.000001 -0.004432 0.004446 -0.000013 -0.004446 0.004432 -0.000000 -0.004433 0.004445 0.016339 -0.001810 -0.001749 -0.001785 -0.001785 -0.001749 -0.001810 -0.000979 -0.001023 -0.001145 -0.019260 0.110083 -0.019094 0.001367 0.001415 0.001432 -0.044607 0.013708 -0.044671 0.004451 0.000017 -0.004447 0.004434 0.000000 -0.004464 0.004447 0.000013 -0.004451 0.016169 -0.001757 -0.001696 -0.001733 -0.001733 -0.001696 -0.001757 -0.000934 -0.000978 -0.001100 -0.019216 -0.019094 0.110172 0.001320 0.001367 0.001384 0.013678 -0.044672 -0.044718 -0.004442 0.004464 0.000000 -0.004459 0.004447 -0.000017 -0.004447 0.004459 -0.000004 -0.016656 0.001250 0.001186 0.001224 0.001224 0.001186 0.001250 -0.044718 -0.044671 0.013788 0.001493 0.001367 0.001320 0.059377 0.010164 0.010146 -0.001804 -0.001786 -0.001736 0.007642 0.007628 0.007646 -0.007633 -0.007647 -0.007628 0.000000 -0.000014 0.000004 -0.016759 0.001316 0.001254 0.001290 0.001290 0.001254 0.001316 -0.044671 0.013709 -0.044498 0.001539 0.001415 0.001367 0.010164 0.059277 0.010096 -0.001854 -0.001837 -0.001787 -0.007650 -0.007664 -0.007646 0.000014 -0.000000 0.000017 0.007646 0.007632 0.007650 -0.016729 0.001345 0.001284 0.001319 0.001320 0.001284 0.001345 0.013678 -0.044607 -0.044483 0.001554 0.001432 0.001384 0.010146 0.010096 0.059242 -0.001871 -0.001854 -0.001805 -0.000003 -0.000017 0.000000 0.007660 0.007646 0.007663 -0.007646 -0.007660 -0.007643 -0.016728 0.001345 0.001284 0.001319 0.001319 0.001284 0.001345 0.001384 0.001431 0.001554 -0.044485 -0.044607 0.013678 -0.001804 -0.001854 -0.001871 0.059243 0.010098 0.010147 0.007643 -0.007663 0.000000 0.007660 -0.007646 0.000017 0.007646 -0.007660 0.000003 -0.016756 0.001316 0.001253 0.001290 0.001290 0.001254 0.001316 0.001367 0.001414 0.001540 -0.044500 0.013708 -0.044672 -0.001786 -0.001837 -0.001854 0.010098 0.059278 0.010164 -0.007650 -0.000017 0.007646 -0.007632 -0.000000 0.007663 -0.007646 -0.000014 0.007650 -0.016656 0.001250 0.001187 0.001224 0.001224 0.001187 0.001250 0.001320 0.001367 0.001494 0.013787 -0.044671 -0.044718 -0.001736 -0.001787 -0.001805 0.010147 0.010164 0.059376 -0.000004 0.007628 -0.007646 0.000014 0.007646 -0.007629 0.000000 0.007633 -0.007642 0.000098 0.000019 0.000021 0.000020 0.000020 0.000021 0.000019 0.000004 0.004451 -0.004445 0.000001 0.004451 -0.004442 0.007642 -0.007650 -0.000003 0.007643 -0.007650 -0.000004 0.017207 0.004503 0.004502 0.004502 -0.008202 -0.008202 0.004502 -0.008202 -0.008202 0.000045 0.000038 0.000039 0.000038 0.000038 0.000039 0.000038 0.000017 0.004464 -0.004432 -0.004432 0.000017 0.004464 0.007628 -0.007664 -0.000017 -0.007663 -0.000017 0.007628 0.004503 0.017207 0.004502 -0.008202 0.004502 -0.008202 -0.008202 0.004502 -0.008202 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.004446 -0.004447 0.004446 -0.004447 0.000000 0.007646 -0.007646 0.000000 0.000000 0.007646 -0.007646 0.004502 0.004502 0.017206 -0.008202 -0.008202 0.004502 -0.008202 -0.008202 0.004502 0.000054 -0.000018 -0.000018 -0.000018 -0.000018 -0.000018 -0.000018 -0.004459 -0.000013 0.004434 -0.000013 0.004434 -0.004459 -0.007633 0.000014 0.007660 0.007660 -0.007632 0.000014 0.004502 -0.008202 -0.008202 0.017206 0.004502 0.004502 0.004502 -0.008202 -0.008202 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004446 0.000000 0.004447 -0.004446 0.000000 0.004447 -0.007647 -0.000000 0.007646 -0.007646 -0.000000 0.007646 -0.008202 0.004502 -0.008202 0.004502 0.017206 0.004502 -0.008202 0.004502 -0.008202 -0.000044 -0.000037 -0.000039 -0.000038 -0.000038 -0.000039 -0.000037 -0.004464 -0.000017 0.004432 0.004432 -0.004464 -0.000017 -0.007628 0.000017 0.007663 0.000017 0.007663 -0.007629 -0.008202 -0.008202 0.004502 0.004502 0.004502 0.017207 -0.008202 -0.008202 0.004503 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.004446 -0.004447 0.000000 -0.000000 0.004447 -0.004447 0.000000 0.007646 -0.007646 0.007646 -0.007646 0.000000 0.004502 -0.008202 -0.008202 0.004502 -0.008202 -0.008202 0.017206 0.004502 0.004502 -0.000054 0.000018 0.000019 0.000018 0.000018 0.000019 0.000018 0.004460 -0.004433 0.000013 -0.004433 0.000013 0.004459 -0.000014 0.007632 -0.007660 -0.007660 -0.000014 0.007633 -0.008202 0.004502 -0.008202 -0.008202 0.004502 -0.008202 0.004502 0.017206 0.004502 -0.000099 -0.000019 -0.000021 -0.000020 -0.000020 -0.000021 -0.000019 0.004442 -0.004451 -0.000001 0.004445 -0.004451 -0.000004 0.000004 0.007650 -0.007643 0.000003 0.007650 -0.007642 -0.008202 -0.008202 0.004502 -0.008202 -0.008202 0.004503 0.004502 0.004502 0.017207 2023-03-27:12:08:11,978 INFO [psi4.optking.opt_helper:168] Geometry (au) Gradient (au) -4.3084171391 3.5674790272 0.0481340739 -0.0000728470 0.0001706474 0.0000286573 -3.1857878736 0.9341131440 -0.3663308986 0.0000728373 -0.0001706537 -0.0000286713 -2.6302873932 0.6547727696 -2.3369749610 -0.0000179961 0.0000319656 0.0000248347 -4.5446267708 -0.5469842491 0.1132222781 0.0000019875 0.0000438996 -0.0000005364 -1.5065165544 0.6399175837 0.8013777960 -0.0000297842 0.0000335582 -0.0000076230 -5.9876885183 3.8616745928 -1.1195744605 0.0000297949 -0.0000335574 0.0000076327 -2.9495782757 5.0485764225 -0.4314192530 -0.0000019853 -0.0000438962 0.0000005338 -4.8639174894 3.8468194793 2.0187781878 0.0000179929 -0.0000319636 -0.0000248279 2023-03-27:12:08:11,982 INFO [psi4.optking.stepAlgorithms:315] Current Step Report Current energy: -79.8562828555 Energy change for the previous step: Actual : -0.0000005031 Projected : -0.0000007153 2023-03-27:12:08:11,982 INFO [psi4.optking.stepAlgorithms:318] Energy ratio = 0.70327 2023-03-27:12:08:11,982 INFO [psi4.optking.stepAlgorithms:750] Using RFO solution 1. 2023-03-27:12:08:11,988 INFO [psi4.optking.displace:73] Determining Cartesian step for fragment 1. 2023-03-27:12:08:12,7 INFO [psi4.optking.displace:378] Successfully converged to displaced geometry. 2023-03-27:12:08:12,7 INFO [psi4.optking.displace:379] RMS(dx): 4.419e-08 Max(dx): 8.452e-08 RMS(dq): 4.896e-08 2023-03-27:12:08:12,21 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) 1.53066 -0.00056 -0.00024 1.53042 R(1,6) 1.09350 0.00028 0.00007 1.09356 R(1,7) 1.09350 0.00027 0.00007 1.09356 R(1,8) 1.09350 0.00027 0.00007 1.09356 R(2,3) 1.09350 0.00027 0.00007 1.09356 R(2,4) 1.09350 0.00027 0.00007 1.09356 R(2,5) 1.09350 0.00028 0.00007 1.09356 B(1,2,3) 111.34925 0.00000 0.01439 111.36364 B(1,2,4) 111.34974 0.00000 0.01480 111.36454 B(1,2,5) 111.34885 0.00000 0.01568 111.36453 B(2,1,6) 111.34885 0.00000 0.01568 111.36452 B(2,1,7) 111.34974 0.00000 0.01480 111.36454 B(2,1,8) 111.34925 0.00000 0.01438 111.36364 B(3,2,4) 107.52959 -0.00000 -0.01581 107.51378 B(3,2,5) 107.52945 -0.00000 -0.01605 107.51341 B(4,2,5) 107.52980 -0.00000 -0.01601 107.51379 B(6,1,7) 107.52980 -0.00000 -0.01601 107.51379 B(6,1,8) 107.52945 -0.00000 -0.01604 107.51341 B(7,1,8) 107.52959 -0.00000 -0.01581 107.51378 D(3,2,1,6) 60.00053 -0.00000 -0.00000 60.00053 D(3,2,1,7) -59.99973 -0.00000 -0.00032 -60.00005 D(3,2,1,8) 180.00000 -0.00000 0.00000 180.00000 D(4,2,1,6) -59.99974 0.00000 0.00031 -59.99943 D(4,2,1,7) 180.00000 -0.00000 0.00000 180.00000 D(4,2,1,8) 59.99974 0.00000 0.00030 60.00004 D(5,2,1,6) 180.00000 -0.00000 0.00000 180.00000 D(5,2,1,7) 59.99975 -0.00000 -0.00033 59.99942 D(5,2,1,8) -60.00052 0.00000 -0.00002 -60.00053 ------------------------------------------------------------------------------- 2023-03-27:12:08:12,23 INFO [psi4.optking.stepAlgorithms:96] |target step| : 0.0010802618 2023-03-27:12:08:12,23 INFO [psi4.optking.stepAlgorithms:97] gradient : -0.0001407590 2023-03-27:12:08:12,23 INFO [psi4.optking.stepAlgorithms:98] hessian : 0.1303007165 2023-03-27:12:08:12,23 INFO [psi4.optking.stepAlgorithms:177] Norm of achieved step-size 0.0010802618 2023-03-27:12:08:12,23 INFO [psi4.optking.stepAlgorithms:179] Norm of achieved step-size (cart): 0.0008783579 2023-03-27:12:08:12,29 INFO [psi4.optking.opt_helper:151] Molsys: ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.30833433 3.56727552 0.04809472 6.000000 12.000000 -3.18587068 0.93431668 -0.36629154 1.000000 1.007825 -2.63017286 0.65447076 -2.33693904 1.000000 1.007825 -4.54443050 -0.54724211 0.11315681 1.000000 1.007825 -1.50644061 0.63959276 0.80127909 1.000000 1.007825 -5.98776431 3.86199947 -1.11947604 1.000000 1.007825 -2.94977446 5.04883432 -0.43135344 1.000000 1.007825 -4.86403227 3.84712138 2.01874220 - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.892078 1.530422 R(1,6) = 2.066535 1.093563 R(1,7) = 2.066536 1.093564 R(1,8) = 2.066535 1.093563 R(2,3) = 2.066535 1.093563 R(2,4) = 2.066536 1.093564 R(2,5) = 2.066535 1.093563 B(1,2,3) = 1.943662 111.363636 B(1,2,4) = 1.943678 111.364543 B(1,2,5) = 1.943678 111.364526 B(2,1,6) = 1.943678 111.364525 B(2,1,7) = 1.943678 111.364544 B(2,1,8) = 1.943662 111.363635 B(3,2,4) = 1.876469 107.513779 B(3,2,5) = 1.876463 107.513406 B(4,2,5) = 1.876470 107.513791 B(6,1,7) = 1.876470 107.513792 B(6,1,8) = 1.876463 107.513407 B(7,1,8) = 1.876469 107.513778 D(3,2,1,6) = 1.047207 60.000525 D(3,2,1,7) = -1.047198 -60.000050 D(3,2,1,8) = 3.141593 180.000000 D(4,2,1,6) = -1.047188 -59.999431 D(4,2,1,7) = 3.141593 180.000000 D(4,2,1,8) = 1.047198 60.000040 D(5,2,1,6) = 3.141593 180.000000 D(5,2,1,7) = 1.047187 59.999420 D(5,2,1,8) = -1.047207 -60.000534 2023-03-27:12:08:12,30 INFO [psi4.optking.convcheck:71] Performing convergence check. 2023-03-27:12:08:12,30 INFO [psi4.optking.convcheck:263] ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 4 -79.85628286 -5.03e-07 * 6.80e-05 * 2.80e-05 o 4.46e-04 * 2.04e-04 o ~ ---------------------------------------------------------------------------------------------- 2023-03-27:12:08:12,30 INFO [psi4.optking.convcheck:193] ===> Final Convergence Report <=== ---------------------------------------------------------------------------- | Required Criteria | One or More Criteria | Alternate Criteria | ---------------------------------------------------------------------------- | [x] max_force | [x] max_DE | | | | [x] max_disp | | ---------------------------------------------------------------------------- 2023-03-27:12:08:12,30 INFO [psi4.optking.stepAlgorithms:266] Convergence check returned True 2023-03-27:12:08:12,30 INFO [psi4.optking.optimize:286] Converged in 4 steps! 2023-03-27:12:08:12,30 INFO [psi4.optking.optimize:287] Final energy is -79.8562828555422 2023-03-27:12:08:12,30 INFO [psi4.optking.optimize:288] Final structure (Angstroms): Fragment 1 (Ang) C -2.2798723448 1.8877209099 0.0254506306 C -1.6858901596 0.4944190947 -0.1938331354 H -1.3918275352 0.3463310104 -1.2366548827 H -2.4048090560 -0.2895880543 0.0598800063 H -0.7971740404 0.3384579114 0.4240186352 H -3.1685884167 2.0436821061 -0.5924012063 H -1.5609534187 2.6717280617 -0.2282624123 H -2.5739350287 2.0358089602 1.0682723645 2023-03-27:12:08:12,32 INFO [psi4.optking.optimize:432] Optimization Finished ==> Optimization Summary <== Measures of convergence in internal coordinates in au. (Any backward steps not shown.) --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -79.854400751809 -79.854400751809 0.01063988 0.00608850 0.03399365 0.02439858 ~ 2 -79.856260582289 -0.001859830480 0.00359734 0.00070137 0.01088252 0.00221261 ~ 3 -79.856282352466 -0.000021770177 0.00033617 0.00010655 0.00141122 0.00051307 ~ 4 -79.856282855542 -0.000000503076 0.00006796 0.00002798 0.00044613 0.00020415 ~ ---------------------------------------------------------------------------------------------------------------- 2023-03-27:12:08:12,32 INFO [psi4.optking.optimize:640] Preparing OptimizationResult