----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1 release Git: Rev {HEAD} add49b9 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. in press (2017). (doi: 10.1021/acs.jctc.7b00174) ----------------------------------------------------------------------- Psi4 started on: Friday, 14 January 2022 02:28PM Process ID: 11362 PSIDATADIR: /media/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- molecule ace { -1 1 O 1.023373046801 0.611535883337 0.565481270869 O -1.173469108115 -0.007703004979 0.616300879766 C 0.161518781955 -0.651106639470 -1.277767980577 C -0.014717835815 0.048119238706 0.112337545050 H 0.154460538813 0.121488491652 -2.064728909448 H -0.653943772155 -1.360714489843 -1.481026936768 H 1.133682932031 -1.164372292369 -1.333403943180 units angstrom } set { basis aug-cc-pVTZ scf_type df } frequency('PBE-D3BJ') -------------------------------------------------------------------------- hessian() will perform frequency computation by finite difference of analytic gradients. ------------------------------------------------------------- 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 7. Number of irreps is 1. Number of SALCS is 15. Index of salcs per irrep: 1 : 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Number of SALC's per irrep: Irrep 1: 15 Number of geometries (including reference) is 31. Number of displacements per irrep: Irrep 1: 30 ------------------------------------------------------------- //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 1 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.022864786126 0.611387108305 0.565425940885 15.994914619560 O -1.173194249520 -0.007563827810 0.616381553534 15.994914619560 C 0.161578413824 -0.651096160935 -1.277795285936 12.000000000000 C -0.014470356920 0.048118385598 0.112339754646 12.000000000000 H 0.154567652566 0.121519449217 -2.064736535482 1.007825032070 H -0.653991567103 -1.360591606122 -1.481015675834 1.007825032070 H 1.133671158444 -1.164488417304 -1.333510992146 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37574 B = 0.32985 C = 0.18163 [cm^-1] Rotational constants: A = 11264.43905 B = 9888.53315 C = 5445.19030 [MHz] Nuclear repulsion = 111.002624985463498 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4949 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6535545241E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.88431262402966 -2.32884e+02 3.79211e-02 @DF-RKS iter 1: -228.21255016109373 4.67176e+00 7.26273e-03 @DF-RKS iter 2: -227.99756370208766 2.14986e-01 1.03083e-02 DIIS @DF-RKS iter 3: -228.32879321661599 -3.31230e-01 3.59578e-03 DIIS @DF-RKS iter 4: -228.35470127872964 -2.59081e-02 2.02320e-03 DIIS @DF-RKS iter 5: -228.36663440572110 -1.19331e-02 4.25431e-04 DIIS @DF-RKS iter 6: -228.36705562493603 -4.21219e-04 1.68925e-04 DIIS @DF-RKS iter 7: -228.36714457130725 -8.89464e-05 3.96962e-05 DIIS @DF-RKS iter 8: -228.36714994137674 -5.37007e-06 1.23260e-05 DIIS @DF-RKS iter 9: -228.36715061161476 -6.70238e-07 1.75370e-06 DIIS @DF-RKS iter 10: -228.36715062308141 -1.14667e-08 2.36949e-07 DIIS @DF-RKS iter 11: -228.36715062333198 -2.50566e-10 5.38662e-08 DIIS @DF-RKS iter 12: -228.36715062334341 -1.14255e-11 7.88472e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497685 2A -18.496927 3A -9.766634 4A -9.703285 5A -0.728810 6A -0.648810 7A -0.461443 8A -0.249068 9A -0.200676 10A -0.190944 11A -0.173304 12A -0.139320 13A -0.119915 14A -0.015536 15A 0.002742 16A 0.012429 Virtual: 17A 0.098521 18A 0.119861 19A 0.120870 20A 0.145117 21A 0.177194 22A 0.182236 23A 0.188193 24A 0.193219 25A 0.198266 26A 0.199302 27A 0.205729 28A 0.244733 29A 0.246203 30A 0.253225 31A 0.282743 32A 0.286557 33A 0.288265 34A 0.307439 35A 0.318880 36A 0.336085 37A 0.340384 38A 0.349483 39A 0.362606 40A 0.383670 41A 0.391278 42A 0.396046 43A 0.406072 44A 0.421599 45A 0.431741 46A 0.436834 47A 0.444802 48A 0.449866 49A 0.463607 50A 0.477800 51A 0.500016 52A 0.505099 53A 0.510436 54A 0.539952 55A 0.552366 56A 0.567462 57A 0.569678 58A 0.596011 59A 0.602080 60A 0.628700 61A 0.649632 62A 0.658499 63A 0.728840 64A 0.731618 65A 0.745473 66A 0.763390 67A 0.777143 68A 0.799216 69A 0.810097 70A 0.821248 71A 0.839508 72A 0.846084 73A 0.868206 74A 0.876271 75A 0.892602 76A 0.896861 77A 0.910320 78A 0.923162 79A 0.938403 80A 0.940580 81A 0.960635 82A 0.977664 83A 0.983717 84A 1.005883 85A 1.029278 86A 1.041204 87A 1.045136 88A 1.062950 89A 1.074035 90A 1.095314 91A 1.104500 92A 1.115697 93A 1.130648 94A 1.152784 95A 1.186332 96A 1.221328 97A 1.231061 98A 1.246717 99A 1.255549 100A 1.263355 101A 1.290909 102A 1.332588 103A 1.378634 104A 1.384864 105A 1.391038 106A 1.410239 107A 1.442724 108A 1.458902 109A 1.492667 110A 1.497356 111A 1.520477 112A 1.549613 113A 1.566598 114A 1.579963 115A 1.584395 116A 1.607053 117A 1.629035 118A 1.655219 119A 1.679360 120A 1.695150 121A 1.744838 122A 1.747129 123A 1.767569 124A 1.793797 125A 1.815751 126A 1.853866 127A 1.888664 128A 1.916320 129A 1.940494 130A 1.987451 131A 2.024698 132A 2.050136 133A 2.106586 134A 2.109868 135A 2.143013 136A 2.181044 137A 2.192989 138A 2.219452 139A 2.269686 140A 2.326339 141A 2.329540 142A 2.343954 143A 2.388675 144A 2.408335 145A 2.430032 146A 2.438387 147A 2.479254 148A 2.493547 149A 2.569129 150A 2.594485 151A 2.622671 152A 2.632934 153A 2.639236 154A 2.700531 155A 2.769286 156A 2.816512 157A 2.818609 158A 2.842159 159A 2.866434 160A 2.896327 161A 2.962221 162A 2.982769 163A 3.106502 164A 3.200077 165A 3.213952 166A 3.240019 167A 3.293741 168A 3.309483 169A 3.337484 170A 3.372556 171A 3.398856 172A 3.425980 173A 3.446646 174A 3.528372 175A 3.534884 176A 3.595643 177A 3.621411 178A 3.653520 179A 3.689420 180A 3.723791 181A 3.726584 182A 3.804856 183A 3.818561 184A 3.854155 185A 3.865432 186A 3.878794 187A 3.903521 188A 3.932670 189A 4.015615 190A 4.037569 191A 4.077374 192A 4.106589 193A 4.162542 194A 4.237262 195A 4.266452 196A 4.298776 197A 4.341848 198A 4.392861 199A 4.468769 200A 4.511030 201A 4.535637 202A 4.561284 203A 4.576675 204A 4.681744 205A 4.698202 206A 4.740592 207A 4.762672 208A 4.886022 209A 4.900422 210A 4.930105 211A 5.029656 212A 5.060732 213A 5.116768 214A 5.281458 215A 5.308703 216A 5.361389 217A 5.386782 218A 5.491396 219A 5.670898 220A 5.765927 221A 5.801211 222A 5.827734 223A 5.964365 224A 6.291871 225A 6.303712 226A 6.318891 227A 6.344425 228A 6.396170 229A 6.411818 230A 6.513039 231A 6.532965 232A 6.550841 233A 6.637905 234A 6.684351 235A 6.748795 236A 6.808227 237A 6.848565 238A 6.892254 239A 6.905434 240A 6.931096 241A 7.082499 242A 7.133798 243A 7.182784 244A 7.234348 245A 7.257392 246A 7.367891 247A 7.407554 248A 7.478292 249A 7.552340 250A 13.416189 251A 14.002947 252A 15.728104 253A 17.293855 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715062334341 => Energetics <= Nuclear Repulsion Energy = 111.0026249854634983 One-Electron Energy = -539.2210084901890923 Two-Electron Energy = 228.9104260722426716 DFT Exchange-Correlation Energy = -29.0555422008604722 Empirical Dispersion Energy = -0.0036509900000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671506233434059 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5939 Y: -2.2504 Z: -4.5685 Electronic Dipole Moment: (a.u.) X: -0.4653 Y: 1.7283 Z: 3.5487 Dipole Moment: (a.u.) X: 0.1286 Y: -0.5220 Z: -1.0198 Total: 1.1528 Dipole Moment: (Debye) X: 0.3268 Y: -1.3268 Z: -2.5921 Total: 2.9302 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:29:04 2022 Module time: user time = 57.63 seconds = 0.96 minutes system time = 0.45 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 57.63 seconds = 0.96 minutes system time = 0.45 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:29:04 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.022864786126 0.611387108305 0.565425940885 15.994914619560 O -1.173194249520 -0.007563827810 0.616381553534 15.994914619560 C 0.161578413824 -0.651096160935 -1.277795285936 12.000000000000 C -0.014470356920 0.048118385598 0.112339754646 12.000000000000 H 0.154567652566 0.121519449217 -2.064736535482 1.007825032070 H -0.653991567103 -1.360591606122 -1.481015675834 1.007825032070 H 1.133671158444 -1.164488417304 -1.333510992146 1.007825032070 Nuclear repulsion = 111.002624985463498 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4949 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000486972390 -0.000213133826 -0.000105420001 2 -0.000048513639 0.000042552716 0.000103971810 3 -0.000001437755 0.000058643200 0.000158232253 4 0.000523138777 0.000144525263 -0.000026535133 5 0.000013055398 0.000060975402 -0.000057016402 6 0.000049885757 -0.000076756947 -0.000044406679 7 -0.000042792471 -0.000061270726 -0.000056801988 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:29:11 2022 Module time: user time = 17.99 seconds = 0.30 minutes system time = 0.22 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 75.69 seconds = 1.26 minutes system time = 0.68 seconds = 0.01 minutes total time = 37 seconds = 0.62 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023881307479 0.611684658356 0.565536600826 15.994914619560 O -1.173743966706 -0.007842182161 0.616220205972 15.994914619560 C 0.161459150089 -0.651117118018 -1.277740675244 12.000000000000 C -0.014965314707 0.048120091801 0.112335335427 12.000000000000 H 0.154353425063 0.121457534074 -2.064721283440 1.007825032070 H -0.653895977204 -1.360837373577 -1.481038197729 1.007825032070 H 1.133694705621 -1.164256167447 -1.333296894240 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37523 B = 0.32988 C = 0.18152 [cm^-1] Rotational constants: A = 11249.01440 B = 9889.53144 C = 5441.88299 [MHz] Nuclear repulsion = 110.966101426826469 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4949 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6544677256E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.50005568948961 -2.32500e+02 3.38846e-02 @DF-RKS iter 1: -228.28956786284996 4.21049e+00 5.54980e-03 @DF-RKS iter 2: -228.19253353924935 9.70343e-02 7.26785e-03 DIIS @DF-RKS iter 3: -228.33059840722578 -1.38065e-01 3.44917e-03 DIIS @DF-RKS iter 4: -228.35790933769886 -2.73109e-02 1.67033e-03 DIIS @DF-RKS iter 5: -228.36645342379623 -8.54409e-03 4.71509e-04 DIIS @DF-RKS iter 6: -228.36706227794920 -6.08854e-04 1.64250e-04 DIIS @DF-RKS iter 7: -228.36714857915820 -8.63012e-05 1.82761e-05 DIIS @DF-RKS iter 8: -228.36714960974223 -1.03058e-06 6.67138e-06 DIIS @DF-RKS iter 9: -228.36714977164462 -1.61902e-07 2.10800e-06 DIIS @DF-RKS iter 10: -228.36714978852973 -1.68851e-08 2.41393e-07 DIIS @DF-RKS iter 11: -228.36714978873852 -2.08786e-10 5.97697e-08 DIIS @DF-RKS iter 12: -228.36714978875358 -1.50635e-11 1.16834e-08 DIIS @DF-RKS iter 13: -228.36714978875398 -3.97904e-13 1.93858e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497948 2A -18.496963 3A -9.766856 4A -9.703343 5A -0.728499 6A -0.648658 7A -0.461472 8A -0.249161 9A -0.200662 10A -0.190986 11A -0.173248 12A -0.139308 13A -0.119790 14A -0.015563 15A 0.002738 16A 0.012336 Virtual: 17A 0.098516 18A 0.119860 19A 0.120867 20A 0.145115 21A 0.177200 22A 0.182232 23A 0.188202 24A 0.193207 25A 0.198216 26A 0.199307 27A 0.205555 28A 0.244706 29A 0.246182 30A 0.253168 31A 0.282721 32A 0.286542 33A 0.288253 34A 0.307418 35A 0.318852 36A 0.336077 37A 0.340418 38A 0.349449 39A 0.362581 40A 0.383600 41A 0.391285 42A 0.396021 43A 0.406001 44A 0.421598 45A 0.431713 46A 0.436799 47A 0.444777 48A 0.449849 49A 0.463526 50A 0.477767 51A 0.499957 52A 0.505048 53A 0.510386 54A 0.539928 55A 0.552348 56A 0.567469 57A 0.569666 58A 0.595680 59A 0.601439 60A 0.628707 61A 0.649405 62A 0.658536 63A 0.728688 64A 0.731556 65A 0.745450 66A 0.763375 67A 0.776939 68A 0.799148 69A 0.810055 70A 0.821221 71A 0.839583 72A 0.846022 73A 0.868247 74A 0.876072 75A 0.892546 76A 0.896819 77A 0.910221 78A 0.923088 79A 0.938279 80A 0.940487 81A 0.960604 82A 0.977731 83A 0.983747 84A 1.005808 85A 1.029254 86A 1.041066 87A 1.045095 88A 1.062817 89A 1.073887 90A 1.095320 91A 1.104487 92A 1.115623 93A 1.130595 94A 1.152610 95A 1.186286 96A 1.221332 97A 1.230999 98A 1.246725 99A 1.255464 100A 1.263272 101A 1.290849 102A 1.332543 103A 1.378403 104A 1.384906 105A 1.390918 106A 1.410356 107A 1.442744 108A 1.458893 109A 1.492657 110A 1.497316 111A 1.520282 112A 1.549549 113A 1.566525 114A 1.579966 115A 1.584391 116A 1.606918 117A 1.628960 118A 1.655131 119A 1.679263 120A 1.695106 121A 1.744717 122A 1.747065 123A 1.767401 124A 1.793872 125A 1.815458 126A 1.854035 127A 1.888609 128A 1.915670 129A 1.939852 130A 1.987282 131A 2.024768 132A 2.050086 133A 2.106551 134A 2.109824 135A 2.142849 136A 2.180756 137A 2.192747 138A 2.219152 139A 2.269466 140A 2.326415 141A 2.329351 142A 2.343757 143A 2.388325 144A 2.408142 145A 2.429716 146A 2.437781 147A 2.478695 148A 2.492776 149A 2.568482 150A 2.594309 151A 2.622948 152A 2.632427 153A 2.638943 154A 2.700660 155A 2.769069 156A 2.816610 157A 2.818497 158A 2.842460 159A 2.866660 160A 2.896306 161A 2.961915 162A 2.982591 163A 3.106647 164A 3.200344 165A 3.214125 166A 3.239914 167A 3.293215 168A 3.309095 169A 3.337457 170A 3.372334 171A 3.398644 172A 3.425761 173A 3.446486 174A 3.527657 175A 3.534709 176A 3.595445 177A 3.621171 178A 3.653286 179A 3.688813 180A 3.723401 181A 3.726449 182A 3.803756 183A 3.818088 184A 3.853782 185A 3.865295 186A 3.878151 187A 3.903407 188A 3.932439 189A 4.015388 190A 4.037139 191A 4.076790 192A 4.106079 193A 4.162266 194A 4.236756 195A 4.265515 196A 4.297884 197A 4.341241 198A 4.392397 199A 4.467632 200A 4.510836 201A 4.535460 202A 4.561312 203A 4.576352 204A 4.680662 205A 4.697157 206A 4.739793 207A 4.762464 208A 4.885888 209A 4.899887 210A 4.929778 211A 5.029508 212A 5.060300 213A 5.116487 214A 5.281166 215A 5.309075 216A 5.361007 217A 5.386344 218A 5.490254 219A 5.670808 220A 5.765356 221A 5.801183 222A 5.827644 223A 5.964281 224A 6.291678 225A 6.303638 226A 6.318674 227A 6.344355 228A 6.396123 229A 6.411688 230A 6.512076 231A 6.532811 232A 6.550611 233A 6.637689 234A 6.683541 235A 6.748016 236A 6.806899 237A 6.848261 238A 6.891764 239A 6.904934 240A 6.930306 241A 7.083116 242A 7.133191 243A 7.182396 244A 7.233907 245A 7.256982 246A 7.367444 247A 7.405940 248A 7.477554 249A 7.551213 250A 13.408811 251A 13.984485 252A 15.723661 253A 17.286767 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714978875398 => Energetics <= Nuclear Repulsion Energy = 110.9661014268264694 One-Electron Energy = -539.1482917340312042 Two-Electron Energy = 228.8731471477168782 DFT Exchange-Correlation Energy = -29.0544558392661223 Empirical Dispersion Energy = -0.0036507900000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671497887539772 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5683 Electronic Dipole Moment: (a.u.) X: -0.4684 Y: 1.7272 Z: 3.5478 Dipole Moment: (a.u.) X: 0.1253 Y: -0.5233 Z: -1.0205 Total: 1.1537 Dipole Moment: (Debye) X: 0.3186 Y: -1.3300 Z: -2.5938 Total: 2.9323 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:29:42 2022 Module time: user time = 61.98 seconds = 1.03 minutes system time = 0.52 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 137.75 seconds = 2.30 minutes system time = 1.20 seconds = 0.02 minutes total time = 68 seconds = 1.13 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:29:42 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023881307479 0.611684658356 0.565536600826 15.994914619560 O -1.173743966706 -0.007842182161 0.616220205972 15.994914619560 C 0.161459150089 -0.651117118018 -1.277740675244 12.000000000000 C -0.014965314707 0.048120091801 0.112335335427 12.000000000000 H 0.154353425063 0.121457534074 -2.064721283440 1.007825032070 H -0.653895977204 -1.360837373577 -1.481038197729 1.007825032070 H 1.133694705621 -1.164256167447 -1.333296894240 1.007825032070 Nuclear repulsion = 110.966101426826469 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4949 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000870378423 0.000413783529 0.000337734997 2 -0.000353518481 -0.000076256879 0.000095592439 3 -0.000026028135 0.000009244055 0.000108550178 4 -0.000526069704 -0.000309053036 -0.000403672299 5 0.000013313342 0.000064056533 -0.000056231402 6 0.000060802775 -0.000075954161 -0.000049546871 7 -0.000031908810 -0.000069814833 -0.000060450317 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:29:50 2022 Module time: user time = 18.36 seconds = 0.31 minutes system time = 0.21 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 156.25 seconds = 2.60 minutes system time = 1.41 seconds = 0.02 minutes total time = 76 seconds = 1.27 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611223166792 0.565256567269 15.994914619560 O -1.173545698687 -0.007774453687 0.616360841522 15.994914619560 C 0.161692449227 -0.651005302225 -1.277590325064 12.000000000000 C -0.014849036846 0.048522755753 0.112324552521 12.000000000000 H 0.154182998209 0.121361727073 -2.064771144932 1.007825032070 H -0.653401269463 -1.361106448495 -1.480606855690 1.007825032070 H 1.134127879713 -1.163767801738 -1.333127830872 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32995 C = 0.18160 [cm^-1] Rotational constants: A = 11256.90808 B = 9891.60489 C = 5444.35133 [MHz] Nuclear repulsion = 110.992344004230532 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4941 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6541805216E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.63484180701477 -2.32635e+02 3.60605e-02 @DF-RKS iter 1: -228.23028800292141 4.40455e+00 6.67281e-03 @DF-RKS iter 2: -227.64231889256595 5.87969e-01 1.51916e-02 DIIS @DF-RKS iter 3: -228.28869612154577 -6.46377e-01 4.98065e-03 DIIS @DF-RKS iter 4: -228.35810663740722 -6.94105e-02 1.69456e-03 DIIS @DF-RKS iter 5: -228.36535964363588 -7.25301e-03 8.00918e-04 DIIS @DF-RKS iter 6: -228.36704848512309 -1.68884e-03 1.64489e-04 DIIS @DF-RKS iter 7: -228.36714854386170 -1.00059e-04 2.26128e-05 DIIS @DF-RKS iter 8: -228.36715051941141 -1.97555e-06 7.13144e-06 DIIS @DF-RKS iter 9: -228.36715069328062 -1.73869e-07 2.81330e-06 DIIS @DF-RKS iter 10: -228.36715072452796 -3.12473e-08 3.15108e-07 DIIS @DF-RKS iter 11: -228.36715072490938 -3.81419e-10 4.38946e-08 DIIS @DF-RKS iter 12: -228.36715072491609 -6.70752e-12 8.78100e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497804 2A -18.496958 3A -9.766715 4A -9.703261 5A -0.728721 6A -0.648824 7A -0.461416 8A -0.249088 9A -0.200656 10A -0.190934 11A -0.173297 12A -0.139342 13A -0.119878 14A -0.015580 15A 0.002769 16A 0.012344 Virtual: 17A 0.098526 18A 0.119862 19A 0.120876 20A 0.145117 21A 0.177195 22A 0.182232 23A 0.188192 24A 0.193234 25A 0.198257 26A 0.199306 27A 0.205683 28A 0.244721 29A 0.246210 30A 0.253193 31A 0.282744 32A 0.286556 33A 0.288250 34A 0.307452 35A 0.318855 36A 0.336088 37A 0.340426 38A 0.349462 39A 0.362622 40A 0.383621 41A 0.391283 42A 0.396040 43A 0.406075 44A 0.421628 45A 0.431743 46A 0.436821 47A 0.444804 48A 0.449863 49A 0.463610 50A 0.477790 51A 0.500011 52A 0.505071 53A 0.510411 54A 0.539912 55A 0.552355 56A 0.567545 57A 0.569693 58A 0.595860 59A 0.601704 60A 0.628717 61A 0.649635 62A 0.658582 63A 0.728744 64A 0.731615 65A 0.745447 66A 0.763353 67A 0.777007 68A 0.799184 69A 0.810079 70A 0.821277 71A 0.839590 72A 0.846089 73A 0.868313 74A 0.876115 75A 0.892567 76A 0.896847 77A 0.910329 78A 0.923160 79A 0.938384 80A 0.940522 81A 0.960658 82A 0.977712 83A 0.983750 84A 1.005832 85A 1.029247 86A 1.041176 87A 1.045141 88A 1.062913 89A 1.073921 90A 1.095336 91A 1.104505 92A 1.115665 93A 1.130664 94A 1.152655 95A 1.186370 96A 1.221349 97A 1.231109 98A 1.246739 99A 1.255589 100A 1.263335 101A 1.290992 102A 1.332535 103A 1.378539 104A 1.384981 105A 1.390888 106A 1.410380 107A 1.442763 108A 1.458908 109A 1.492640 110A 1.497355 111A 1.520411 112A 1.549626 113A 1.566583 114A 1.580049 115A 1.584324 116A 1.607035 117A 1.629136 118A 1.655234 119A 1.679312 120A 1.695103 121A 1.744772 122A 1.747048 123A 1.767600 124A 1.793823 125A 1.815601 126A 1.853947 127A 1.888590 128A 1.915804 129A 1.940284 130A 1.987378 131A 2.024814 132A 2.050165 133A 2.106601 134A 2.109877 135A 2.143019 136A 2.180999 137A 2.192900 138A 2.219340 139A 2.269675 140A 2.326269 141A 2.329490 142A 2.343875 143A 2.388476 144A 2.408343 145A 2.429871 146A 2.438120 147A 2.479018 148A 2.493178 149A 2.569149 150A 2.594483 151A 2.622813 152A 2.632655 153A 2.639068 154A 2.700978 155A 2.769134 156A 2.816669 157A 2.818643 158A 2.842242 159A 2.866541 160A 2.896446 161A 2.962064 162A 2.982575 163A 3.106500 164A 3.200083 165A 3.214277 166A 3.240070 167A 3.293605 168A 3.309392 169A 3.337656 170A 3.372491 171A 3.398805 172A 3.425976 173A 3.446461 174A 3.527980 175A 3.534857 176A 3.595775 177A 3.621385 178A 3.653372 179A 3.689254 180A 3.723746 181A 3.726696 182A 3.804372 183A 3.818529 184A 3.853956 185A 3.865351 186A 3.878498 187A 3.903494 188A 3.932577 189A 4.015582 190A 4.037293 191A 4.077269 192A 4.106534 193A 4.162539 194A 4.237093 195A 4.266079 196A 4.298364 197A 4.341692 198A 4.392654 199A 4.468317 200A 4.510927 201A 4.535569 202A 4.561420 203A 4.576749 204A 4.681420 205A 4.698155 206A 4.740479 207A 4.762693 208A 4.886078 209A 4.900200 210A 4.930074 211A 5.029606 212A 5.060546 213A 5.116673 214A 5.281359 215A 5.308832 216A 5.361131 217A 5.386742 218A 5.490998 219A 5.670855 220A 5.765800 221A 5.801242 222A 5.827752 223A 5.964440 224A 6.291805 225A 6.303764 226A 6.318803 227A 6.344444 228A 6.396182 229A 6.411695 230A 6.512495 231A 6.533045 232A 6.550793 233A 6.637909 234A 6.684050 235A 6.748709 236A 6.807746 237A 6.848407 238A 6.891985 239A 6.905633 240A 6.930683 241A 7.082895 242A 7.133920 243A 7.182589 244A 7.234233 245A 7.257372 246A 7.367789 247A 7.406853 248A 7.478578 249A 7.551746 250A 13.416529 251A 13.996895 252A 15.728025 253A 17.289285 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715072491609 => Energetics <= Nuclear Repulsion Energy = 110.9923440042305316 One-Electron Energy = -539.2003148267586994 Two-Electron Energy = 228.8996922185802703 DFT Exchange-Correlation Energy = -29.0552210909681961 Empirical Dispersion Energy = -0.0036510300000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671507249160868 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5945 Y: -2.2503 Z: -4.5678 Electronic Dipole Moment: (a.u.) X: -0.4669 Y: 1.7285 Z: 3.5483 Dipole Moment: (a.u.) X: 0.1276 Y: -0.5219 Z: -1.0195 Total: 1.1523 Dipole Moment: (Debye) X: 0.3243 Y: -1.3265 Z: -2.5912 Total: 2.9290 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:30:20 2022 Module time: user time = 59.70 seconds = 0.99 minutes system time = 0.57 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 216.08 seconds = 3.60 minutes system time = 1.98 seconds = 0.03 minutes total time = 106 seconds = 1.77 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:30:20 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611223166792 0.565256567269 15.994914619560 O -1.173545698687 -0.007774453687 0.616360841522 15.994914619560 C 0.161692449227 -0.651005302225 -1.277590325064 12.000000000000 C -0.014849036846 0.048522755753 0.112324552521 12.000000000000 H 0.154182998209 0.121361727073 -2.064771144932 1.007825032070 H -0.653401269463 -1.361106448495 -1.480606855690 1.007825032070 H 1.134127879713 -1.163767801738 -1.333127830872 1.007825032070 Nuclear repulsion = 110.992344004230532 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4941 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000006291852 -0.000124219398 -0.000055415073 2 -0.000191287667 -0.000092977533 0.000084166606 3 0.000035163060 0.000033091664 0.000190245718 4 0.000112877035 0.000220450819 -0.000100675442 5 0.000015530439 0.000064797340 -0.000044827971 6 0.000059959593 -0.000074776257 -0.000035506412 7 -0.000032529729 -0.000069319101 -0.000066531981 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:30:28 2022 Module time: user time = 18.01 seconds = 0.30 minutes system time = 0.20 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 234.22 seconds = 3.90 minutes system time = 2.19 seconds = 0.04 minutes total time = 114 seconds = 1.90 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611848599869 0.565705974443 15.994914619560 O -1.173392517540 -0.007631556284 0.616240917984 15.994914619560 C 0.161345114687 -0.651207976728 -1.277945636116 12.000000000000 C -0.014586634781 0.047715721646 0.112350537552 12.000000000000 H 0.154738079420 0.121615256218 -2.064686673990 1.007825032070 H -0.654486274844 -1.360322531204 -1.481447017872 1.007825032070 H 1.133237984352 -1.164976783013 -1.333680055514 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32978 C = 0.18155 [cm^-1] Rotational constants: A = 11256.54915 B = 9886.44891 C = 5442.72150 [MHz] Nuclear repulsion = 110.976357569498404 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4953 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6538423555E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.58364774875133 -2.32584e+02 3.67384e-02 @DF-RKS iter 1: -228.18905192083727 4.39460e+00 7.24846e-03 @DF-RKS iter 2: -227.74516043245765 4.43891e-01 1.42998e-02 DIIS @DF-RKS iter 3: -228.34452508144315 -5.99365e-01 2.75035e-03 DIIS @DF-RKS iter 4: -228.34709785104755 -2.57277e-03 2.51752e-03 DIIS @DF-RKS iter 5: -228.36433928137470 -1.72414e-02 9.61959e-04 DIIS @DF-RKS iter 6: -228.36709742504840 -2.75814e-03 1.19195e-04 DIIS @DF-RKS iter 7: -228.36714954954297 -5.21245e-05 1.55991e-05 DIIS @DF-RKS iter 8: -228.36715023344632 -6.83903e-07 5.19105e-06 DIIS @DF-RKS iter 9: -228.36715031881425 -8.53679e-08 2.20664e-06 DIIS @DF-RKS iter 10: -228.36715033793641 -1.91222e-08 3.46516e-07 DIIS @DF-RKS iter 11: -228.36715033839536 -4.58954e-10 5.98018e-08 DIIS @DF-RKS iter 12: -228.36715033840903 -1.36708e-11 1.02569e-08 DIIS @DF-RKS iter 13: -228.36715033841031 -1.27898e-12 2.21808e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497829 2A -18.496932 3A -9.766776 4A -9.703367 5A -0.728587 6A -0.648645 7A -0.461500 8A -0.249142 9A -0.200681 10A -0.190996 11A -0.173255 12A -0.139285 13A -0.119826 14A -0.015519 15A 0.002711 16A 0.012420 Virtual: 17A 0.098511 18A 0.119859 19A 0.120861 20A 0.145115 21A 0.177199 22A 0.182236 23A 0.188202 24A 0.193191 25A 0.198226 26A 0.199303 27A 0.205600 28A 0.244718 29A 0.246174 30A 0.253200 31A 0.282721 32A 0.286543 33A 0.288268 34A 0.307404 35A 0.318877 36A 0.336073 37A 0.340376 38A 0.349470 39A 0.362565 40A 0.383650 41A 0.391279 42A 0.396028 43A 0.405997 44A 0.421569 45A 0.431711 46A 0.436812 47A 0.444776 48A 0.449852 49A 0.463523 50A 0.477777 51A 0.499963 52A 0.505076 53A 0.510411 54A 0.539969 55A 0.552358 56A 0.567387 57A 0.569650 58A 0.595847 59A 0.601799 60A 0.628690 61A 0.649401 62A 0.658452 63A 0.728785 64A 0.731559 65A 0.745476 66A 0.763413 67A 0.777073 68A 0.799180 69A 0.810073 70A 0.821191 71A 0.839501 72A 0.846016 73A 0.868140 74A 0.876228 75A 0.892581 76A 0.896834 77A 0.910213 78A 0.923089 79A 0.938297 80A 0.940545 81A 0.960583 82A 0.977683 83A 0.983714 84A 1.005859 85A 1.029284 86A 1.041094 87A 1.045090 88A 1.062853 89A 1.074000 90A 1.095298 91A 1.104482 92A 1.115655 93A 1.130579 94A 1.152740 95A 1.186249 96A 1.221311 97A 1.230951 98A 1.246703 99A 1.255423 100A 1.263292 101A 1.290766 102A 1.332595 103A 1.378497 104A 1.384788 105A 1.391069 106A 1.410215 107A 1.442705 108A 1.458886 109A 1.492684 110A 1.497317 111A 1.520348 112A 1.549536 113A 1.566540 114A 1.579878 115A 1.584465 116A 1.606937 117A 1.628859 118A 1.655116 119A 1.679311 120A 1.695153 121A 1.744775 122A 1.747153 123A 1.767370 124A 1.793845 125A 1.815609 126A 1.853955 127A 1.888682 128A 1.916187 129A 1.940059 130A 1.987354 131A 2.024652 132A 2.050057 133A 2.106535 134A 2.109816 135A 2.142843 136A 2.180801 137A 2.192836 138A 2.219264 139A 2.269478 140A 2.326479 141A 2.329405 142A 2.343837 143A 2.388526 144A 2.408133 145A 2.429879 146A 2.438045 147A 2.478929 148A 2.493146 149A 2.568459 150A 2.594315 151A 2.622811 152A 2.632716 153A 2.639092 154A 2.700210 155A 2.769224 156A 2.816457 157A 2.818461 158A 2.842375 159A 2.866554 160A 2.896185 161A 2.962072 162A 2.982785 163A 3.106650 164A 3.200343 165A 3.213797 166A 3.239863 167A 3.293356 168A 3.309182 169A 3.337284 170A 3.372400 171A 3.398695 172A 3.425765 173A 3.446671 174A 3.528048 175A 3.534735 176A 3.595311 177A 3.621195 178A 3.653433 179A 3.688983 180A 3.723440 181A 3.726342 182A 3.804251 183A 3.818111 184A 3.853984 185A 3.865373 186A 3.878449 187A 3.903433 188A 3.932529 189A 4.015421 190A 4.037415 191A 4.076893 192A 4.106132 193A 4.162267 194A 4.236929 195A 4.265884 196A 4.298295 197A 4.341398 198A 4.392605 199A 4.468078 200A 4.510937 201A 4.535527 202A 4.561173 203A 4.576275 204A 4.680999 205A 4.697196 206A 4.739903 207A 4.762442 208A 4.885831 209A 4.900105 210A 4.929807 211A 5.029557 212A 5.060485 213A 5.116581 214A 5.281267 215A 5.308946 216A 5.361266 217A 5.386379 218A 5.490650 219A 5.670850 220A 5.765482 221A 5.801150 222A 5.827624 223A 5.964209 224A 6.291745 225A 6.303586 226A 6.318762 227A 6.344337 228A 6.396112 229A 6.411811 230A 6.512618 231A 6.532730 232A 6.550659 233A 6.637687 234A 6.683841 235A 6.748105 236A 6.807378 237A 6.848418 238A 6.892030 239A 6.904738 240A 6.930720 241A 7.082718 242A 7.133066 243A 7.182591 244A 7.234027 245A 7.257000 246A 7.367555 247A 7.406635 248A 7.477259 249A 7.551807 250A 13.408519 251A 13.990464 252A 15.723737 253A 17.291307 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715033841031 => Energetics <= Nuclear Repulsion Energy = 110.9763575694984041 One-Electron Energy = -539.1689385781833153 Two-Electron Energy = 228.8838569160819532 DFT Exchange-Correlation Energy = -29.0547754958073661 Empirical Dispersion Energy = -0.0036507500000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671503384103119 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5932 Y: -2.2505 Z: -4.5690 Electronic Dipole Moment: (a.u.) X: -0.4668 Y: 1.7271 Z: 3.5482 Dipole Moment: (a.u.) X: 0.1263 Y: -0.5234 Z: -1.0208 Total: 1.1541 Dipole Moment: (Debye) X: 0.3211 Y: -1.3304 Z: -2.5947 Total: 2.9335 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:31:00 2022 Module time: user time = 62.16 seconds = 1.04 minutes system time = 0.51 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 296.48 seconds = 4.94 minutes system time = 2.71 seconds = 0.05 minutes total time = 146 seconds = 2.43 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:31:00 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611848599869 0.565705974443 15.994914619560 O -1.173392517540 -0.007631556284 0.616240917984 15.994914619560 C 0.161345114687 -0.651207976728 -1.277945636116 12.000000000000 C -0.014586634781 0.047715721646 0.112350537552 12.000000000000 H 0.154738079420 0.121615256218 -2.064686673990 1.007825032070 H -0.654486274844 -1.360322531204 -1.481447017872 1.007825032070 H 1.133237984352 -1.164976783013 -1.333680055514 1.007825032070 Nuclear repulsion = 110.976357569498404 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4953 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000379718069 0.000326634129 0.000288890095 2 -0.000211159298 0.000059152063 0.000115413735 3 -0.000062592990 0.000034914745 0.000076674923 4 -0.000118046788 -0.000386640191 -0.000330803369 5 0.000010822274 0.000060327531 -0.000068435644 6 0.000050590074 -0.000078056278 -0.000058490517 7 -0.000042006878 -0.000061843635 -0.000050691784 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:31:08 2022 Module time: user time = 19.03 seconds = 0.32 minutes system time = 0.24 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 315.64 seconds = 5.26 minutes system time = 2.96 seconds = 0.05 minutes total time = 154 seconds = 2.57 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565121112474 15.994914619560 O -1.173620292582 -0.007674135107 0.616282079455 15.994914619560 C 0.161655356833 -0.650941863878 -1.277630127129 12.000000000000 C -0.014697306771 0.047847482987 0.112680262415 12.000000000000 H 0.155152531844 0.121945169232 -2.064309464157 1.007825032070 H -0.654044793033 -1.360133303341 -1.481389617269 1.007825032070 H 1.133620757662 -1.164594548512 -1.333168433417 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37545 B = 0.32995 C = 0.18159 [cm^-1] Rotational constants: A = 11255.64518 B = 9891.57854 C = 5444.06464 [MHz] Nuclear repulsion = 110.988888089806380 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 150 Max Points = 4944 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6548382349E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.70991154856711 -2.32710e+02 3.70780e-02 @DF-RKS iter 1: -228.21349339772269 4.49642e+00 6.98068e-03 @DF-RKS iter 2: -227.67448174303465 5.39012e-01 1.48446e-02 DIIS @DF-RKS iter 3: -228.27804416171955 -6.03562e-01 5.32919e-03 DIIS @DF-RKS iter 4: -228.35588983812514 -7.78457e-02 1.37111e-03 DIIS @DF-RKS iter 5: -228.36461226887951 -8.72243e-03 9.49173e-04 DIIS @DF-RKS iter 6: -228.36704453674886 -2.43227e-03 1.64938e-04 DIIS @DF-RKS iter 7: -228.36714842937621 -1.03893e-04 2.35239e-05 DIIS @DF-RKS iter 8: -228.36715035118291 -1.92181e-06 1.01653e-05 DIIS @DF-RKS iter 9: -228.36715073654352 -3.85361e-07 2.94219e-06 DIIS @DF-RKS iter 10: -228.36715076956619 -3.30227e-08 3.60568e-07 DIIS @DF-RKS iter 11: -228.36715077007463 -5.08436e-10 4.51901e-08 DIIS @DF-RKS iter 12: -228.36715077008208 -7.44649e-12 7.25130e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497830 2A -18.496959 3A -9.766735 4A -9.703271 5A -0.728691 6A -0.648804 7A -0.461420 8A -0.249097 9A -0.200656 10A -0.190941 11A -0.173292 12A -0.139338 13A -0.119864 14A -0.015582 15A 0.002766 16A 0.012339 Virtual: 17A 0.098525 18A 0.119868 19A 0.120869 20A 0.145117 21A 0.177194 22A 0.182233 23A 0.188197 24A 0.193209 25A 0.198249 26A 0.199315 27A 0.205660 28A 0.244717 29A 0.246196 30A 0.253232 31A 0.282724 32A 0.286552 33A 0.288269 34A 0.307436 35A 0.318857 36A 0.336077 37A 0.340387 38A 0.349488 39A 0.362598 40A 0.383677 41A 0.391311 42A 0.396056 43A 0.406002 44A 0.421596 45A 0.431735 46A 0.436831 47A 0.444815 48A 0.449867 49A 0.463574 50A 0.477787 51A 0.499993 52A 0.505069 53A 0.510407 54A 0.540015 55A 0.552397 56A 0.567470 57A 0.569656 58A 0.595841 59A 0.601694 60A 0.628659 61A 0.649587 62A 0.658470 63A 0.728786 64A 0.731626 65A 0.745567 66A 0.763394 67A 0.777078 68A 0.799122 69A 0.810092 70A 0.821184 71A 0.839576 72A 0.846067 73A 0.868174 74A 0.876215 75A 0.892577 76A 0.896881 77A 0.910289 78A 0.923113 79A 0.938302 80A 0.940558 81A 0.960632 82A 0.977705 83A 0.983725 84A 1.005839 85A 1.029321 86A 1.041190 87A 1.045116 88A 1.062866 89A 1.074003 90A 1.095322 91A 1.104528 92A 1.115662 93A 1.130667 94A 1.152719 95A 1.186329 96A 1.221388 97A 1.231054 98A 1.246784 99A 1.255504 100A 1.263383 101A 1.290788 102A 1.332584 103A 1.378536 104A 1.384830 105A 1.391065 106A 1.410344 107A 1.442750 108A 1.458909 109A 1.492667 110A 1.497370 111A 1.520444 112A 1.549622 113A 1.566649 114A 1.579879 115A 1.584400 116A 1.606976 117A 1.628879 118A 1.655182 119A 1.679317 120A 1.695219 121A 1.744802 122A 1.747135 123A 1.767400 124A 1.793835 125A 1.815791 126A 1.853997 127A 1.888561 128A 1.916000 129A 1.940136 130A 1.987370 131A 2.024806 132A 2.050053 133A 2.106588 134A 2.109889 135A 2.142995 136A 2.180900 137A 2.192970 138A 2.219376 139A 2.269554 140A 2.326442 141A 2.329306 142A 2.343861 143A 2.388520 144A 2.408319 145A 2.429885 146A 2.438083 147A 2.479026 148A 2.493017 149A 2.568618 150A 2.594357 151A 2.622919 152A 2.632760 153A 2.639052 154A 2.700501 155A 2.769311 156A 2.816590 157A 2.818634 158A 2.842425 159A 2.866632 160A 2.896511 161A 2.962084 162A 2.982646 163A 3.106554 164A 3.200414 165A 3.213904 166A 3.239911 167A 3.293606 168A 3.309252 169A 3.337398 170A 3.372568 171A 3.398865 172A 3.425991 173A 3.446586 174A 3.528227 175A 3.534796 176A 3.595559 177A 3.621402 178A 3.653467 179A 3.689017 180A 3.723627 181A 3.726485 182A 3.804374 183A 3.818453 184A 3.854103 185A 3.865406 186A 3.878384 187A 3.903497 188A 3.932759 189A 4.015463 190A 4.037315 191A 4.077045 192A 4.106524 193A 4.162407 194A 4.236983 195A 4.266120 196A 4.298114 197A 4.341451 198A 4.392786 199A 4.468201 200A 4.510900 201A 4.535595 202A 4.561444 203A 4.576739 204A 4.681265 205A 4.697860 206A 4.740350 207A 4.762633 208A 4.885869 209A 4.900634 210A 4.929916 211A 5.029606 212A 5.060636 213A 5.116783 214A 5.281447 215A 5.309075 216A 5.361289 217A 5.386589 218A 5.490575 219A 5.670890 220A 5.765627 221A 5.801193 222A 5.827735 223A 5.964433 224A 6.291709 225A 6.303752 226A 6.318747 227A 6.344445 228A 6.396216 229A 6.411835 230A 6.512470 231A 6.532864 232A 6.550804 233A 6.637944 234A 6.683998 235A 6.748531 236A 6.807565 237A 6.848392 238A 6.892334 239A 6.905052 240A 6.930633 241A 7.082954 242A 7.133728 243A 7.182565 244A 7.234197 245A 7.257218 246A 7.367639 247A 7.406655 248A 7.478401 249A 7.551654 250A 13.414924 251A 13.995311 252A 15.725978 253A 17.291503 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715077008208 => Energetics <= Nuclear Repulsion Energy = 110.9888880898063803 One-Electron Energy = -539.1934462774024723 Two-Electron Energy = 228.8961699136145853 DFT Exchange-Correlation Energy = -29.0551114761005564 Empirical Dispersion Energy = -0.0036510200000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671507700820769 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5943 Y: -2.2496 Z: -4.5681 Electronic Dipole Moment: (a.u.) X: -0.4670 Y: 1.7273 Z: 3.5487 Dipole Moment: (a.u.) X: 0.1273 Y: -0.5223 Z: -1.0194 Total: 1.1525 Dipole Moment: (Debye) X: 0.3236 Y: -1.3276 Z: -2.5910 Total: 2.9293 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:31:38 2022 Module time: user time = 58.67 seconds = 0.98 minutes system time = 0.49 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 374.41 seconds = 6.24 minutes system time = 3.46 seconds = 0.06 minutes total time = 184 seconds = 3.07 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:31:38 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565121112474 15.994914619560 O -1.173620292582 -0.007674135107 0.616282079455 15.994914619560 C 0.161655356833 -0.650941863878 -1.277630127129 12.000000000000 C -0.014697306771 0.047847482987 0.112680262415 12.000000000000 H 0.155152531844 0.121945169232 -2.064309464157 1.007825032070 H -0.654044793033 -1.360133303341 -1.481389617269 1.007825032070 H 1.133620757662 -1.164594548512 -1.333168433417 1.007825032070 Nuclear repulsion = 110.988888089806395 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 150 Max Points = 4944 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000101296731 0.000049209788 -0.000060178467 2 -0.000245781899 0.000003938102 0.000029231402 3 0.000017286351 0.000101151755 0.000141069181 4 0.000102167757 -0.000131857817 0.000021832138 5 0.000013615006 0.000059260245 -0.000068193282 6 0.000055891530 -0.000064317327 -0.000034928845 7 -0.000037833720 -0.000062272253 -0.000055865282 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:31:45 2022 Module time: user time = 17.97 seconds = 0.30 minutes system time = 0.19 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 392.50 seconds = 6.54 minutes system time = 3.67 seconds = 0.06 minutes total time = 191 seconds = 3.18 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565841429238 15.994914619560 O -1.173317923645 -0.007731874864 0.616319680051 15.994914619560 C 0.161382207080 -0.651271415075 -1.277905834051 12.000000000000 C -0.014738364855 0.048390994412 0.111994827658 12.000000000000 H 0.153768545786 0.121031814059 -2.065148354765 1.007825032070 H -0.653842751273 -1.361295676358 -1.480664256293 1.007825032070 H 1.133745106404 -1.164150036239 -1.333639452969 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37552 B = 0.32978 C = 0.18156 [cm^-1] Rotational constants: A = 11257.80963 B = 9886.47718 C = 5443.00807 [MHz] Nuclear repulsion = 110.979810395242311 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4943 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6531855638E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.33808222079793 -2.32338e+02 3.36225e-02 @DF-RKS iter 1: -228.26082535551458 4.07726e+00 5.82144e-03 @DF-RKS iter 2: -228.01572508494573 2.45100e-01 1.06355e-02 DIIS @DF-RKS iter 3: -228.35276603844099 -3.37041e-01 2.24958e-03 DIIS @DF-RKS iter 4: -228.35503367635403 -2.26764e-03 1.93590e-03 DIIS @DF-RKS iter 5: -228.36547935768107 -1.04457e-02 7.38757e-04 DIIS @DF-RKS iter 6: -228.36711503612074 -1.63568e-03 6.69924e-05 DIIS @DF-RKS iter 7: -228.36714930356274 -3.42674e-05 1.62538e-05 DIIS @DF-RKS iter 8: -228.36715031622779 -1.01267e-06 4.79132e-06 DIIS @DF-RKS iter 9: -228.36715038881317 -7.25854e-08 1.90937e-06 DIIS @DF-RKS iter 10: -228.36715040297028 -1.41571e-08 3.95737e-07 DIIS @DF-RKS iter 11: -228.36715040352433 -5.54053e-10 4.81467e-08 DIIS @DF-RKS iter 12: -228.36715040353280 -8.46967e-12 7.52413e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497803 2A -18.496931 3A -9.766755 4A -9.703357 5A -0.728617 6A -0.648664 7A -0.461495 8A -0.249132 9A -0.200682 10A -0.190989 11A -0.173260 12A -0.139290 13A -0.119841 14A -0.015517 15A 0.002715 16A 0.012425 Virtual: 17A 0.098512 18A 0.119854 19A 0.120868 20A 0.145115 21A 0.177200 22A 0.182236 23A 0.188198 24A 0.193217 25A 0.198234 26A 0.199295 27A 0.205623 28A 0.244722 29A 0.246188 30A 0.253161 31A 0.282740 32A 0.286546 33A 0.288250 34A 0.307421 35A 0.318875 36A 0.336084 37A 0.340415 38A 0.349444 39A 0.362588 40A 0.383593 41A 0.391252 42A 0.396011 43A 0.406071 44A 0.421601 45A 0.431719 46A 0.436802 47A 0.444765 48A 0.449848 49A 0.463559 50A 0.477779 51A 0.499981 52A 0.505078 53A 0.510415 54A 0.539865 55A 0.552317 56A 0.567461 57A 0.569687 58A 0.595866 59A 0.601810 60A 0.628748 61A 0.649449 62A 0.658564 63A 0.728743 64A 0.731548 65A 0.745355 66A 0.763371 67A 0.777002 68A 0.799242 69A 0.810060 70A 0.821285 71A 0.839515 72A 0.846039 73A 0.868279 74A 0.876128 75A 0.892571 76A 0.896800 77A 0.910253 78A 0.923137 79A 0.938379 80A 0.940511 81A 0.960608 82A 0.977690 83A 0.983738 84A 1.005852 85A 1.029210 86A 1.041079 87A 1.045115 88A 1.062901 89A 1.073919 90A 1.095311 91A 1.104459 92A 1.115657 93A 1.130576 94A 1.152675 95A 1.186289 96A 1.221272 97A 1.231006 98A 1.246658 99A 1.255509 100A 1.263244 101A 1.290971 102A 1.332547 103A 1.378499 104A 1.384942 105A 1.390892 106A 1.410251 107A 1.442718 108A 1.458886 109A 1.492656 110A 1.497302 111A 1.520315 112A 1.549540 113A 1.566473 114A 1.580045 115A 1.584389 116A 1.606996 117A 1.629116 118A 1.655168 119A 1.679305 120A 1.695036 121A 1.744752 122A 1.747059 123A 1.767570 124A 1.793834 125A 1.815418 126A 1.853904 127A 1.888709 128A 1.915992 129A 1.940209 130A 1.987362 131A 2.024659 132A 2.050169 133A 2.106549 134A 2.109803 135A 2.142866 136A 2.180899 137A 2.192766 138A 2.219229 139A 2.269599 140A 2.326308 141A 2.329590 142A 2.343850 143A 2.388482 144A 2.408157 145A 2.429865 146A 2.438082 147A 2.478923 148A 2.493306 149A 2.568989 150A 2.594441 151A 2.622703 152A 2.632611 153A 2.639108 154A 2.700687 155A 2.769044 156A 2.816533 157A 2.818473 158A 2.842191 159A 2.866463 160A 2.896121 161A 2.962052 162A 2.982715 163A 3.106596 164A 3.200013 165A 3.214171 166A 3.240022 167A 3.293354 168A 3.309323 169A 3.337542 170A 3.372321 171A 3.398635 172A 3.425750 173A 3.446546 174A 3.527800 175A 3.534797 176A 3.595529 177A 3.621178 178A 3.653337 179A 3.689219 180A 3.723563 181A 3.726548 182A 3.804243 183A 3.818192 184A 3.853834 185A 3.865322 186A 3.878561 187A 3.903430 188A 3.932347 189A 4.015540 190A 4.037394 191A 4.077119 192A 4.106141 193A 4.162399 194A 4.237039 195A 4.265843 196A 4.298541 197A 4.341642 198A 4.392473 199A 4.468194 200A 4.510965 201A 4.535501 202A 4.561150 203A 4.576287 204A 4.681157 205A 4.697492 206A 4.740029 207A 4.762499 208A 4.886039 209A 4.899675 210A 4.929965 211A 5.029557 212A 5.060395 213A 5.116471 214A 5.281178 215A 5.308702 216A 5.361109 217A 5.386532 218A 5.491072 219A 5.670815 220A 5.765655 221A 5.801199 222A 5.827641 223A 5.964216 224A 6.291841 225A 6.303598 226A 6.318819 227A 6.344335 228A 6.396078 229A 6.411671 230A 6.512643 231A 6.532912 232A 6.550647 233A 6.637652 234A 6.683892 235A 6.748282 236A 6.807559 237A 6.848433 238A 6.891683 239A 6.905315 240A 6.930769 241A 7.082659 242A 7.133258 243A 7.182615 244A 7.234062 245A 7.257153 246A 7.367705 247A 7.406833 248A 7.477435 249A 7.551899 250A 13.410137 251A 13.992024 252A 15.725782 253A 17.289084 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715040353280 => Energetics <= Nuclear Repulsion Energy = 110.9798103952423105 One-Electron Energy = -539.1758050178373196 Two-Electron Energy = 228.8873801874449896 DFT Exchange-Correlation Energy = -29.0548852083828066 Empirical Dispersion Energy = -0.0036507600000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671504035328041 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5933 Y: -2.2512 Z: -4.5687 Electronic Dipole Moment: (a.u.) X: -0.4668 Y: 1.7282 Z: 3.5477 Dipole Moment: (a.u.) X: 0.1266 Y: -0.5229 Z: -1.0209 Total: 1.1540 Dipole Moment: (Debye) X: 0.3217 Y: -1.3292 Z: -2.5949 Total: 2.9332 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:32:15 2022 Module time: user time = 59.41 seconds = 0.99 minutes system time = 0.54 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 452.02 seconds = 7.53 minutes system time = 4.22 seconds = 0.07 minutes total time = 221 seconds = 3.68 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:32:15 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565841429238 15.994914619560 O -1.173317923645 -0.007731874864 0.616319680051 15.994914619560 C 0.161382207080 -0.651271415075 -1.277905834051 12.000000000000 C -0.014738364855 0.048390994412 0.111994827658 12.000000000000 H 0.153768545786 0.121031814059 -2.065148354765 1.007825032070 H -0.653842751273 -1.361295676358 -1.480664256293 1.007825032070 H 1.133745106404 -1.164150036239 -1.333639452969 1.007825032070 Nuclear repulsion = 110.979810395242311 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4943 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000285229150 0.000153185848 0.000293976198 2 -0.000156662582 -0.000037738384 0.000170371154 3 -0.000044685543 -0.000033216476 0.000125894012 4 -0.000107826737 -0.000034321888 -0.000453572213 5 0.000012758072 0.000065966503 -0.000045231716 6 0.000054620885 -0.000088547029 -0.000059059355 7 -0.000036742328 -0.000068865704 -0.000061356558 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:32:23 2022 Module time: user time = 18.40 seconds = 0.31 minutes system time = 0.19 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 470.57 seconds = 7.84 minutes system time = 4.42 seconds = 0.07 minutes total time = 229 seconds = 3.82 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173890970172 -0.007677410255 0.616514616306 15.994914619560 C 0.161609914703 -0.651147509092 -1.277901354085 12.000000000000 C -0.014245431476 0.048140172154 0.112221421823 12.000000000000 H 0.154316890558 0.121410902937 -2.064896226002 1.007825032070 H -0.653898544599 -1.360778030187 -1.480896994509 1.007825032070 H 1.133766670233 -1.164399993817 -1.333788008564 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37537 B = 0.32978 C = 0.18153 [cm^-1] Rotational constants: A = 11253.25268 B = 9886.61639 C = 5441.99397 [MHz] Nuclear repulsion = 110.968427184362866 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4949 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6539800358E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.71356996547010 -2.32714e+02 3.64333e-02 @DF-RKS iter 1: -228.24611071224203 4.46746e+00 6.46638e-03 @DF-RKS iter 2: -228.01971854260532 2.26392e-01 1.03888e-02 DIIS @DF-RKS iter 3: -228.30383030797611 -2.84112e-01 4.54500e-03 DIIS @DF-RKS iter 4: -228.35813261162571 -5.43023e-02 1.69577e-03 DIIS @DF-RKS iter 5: -228.36663350871774 -8.50090e-03 4.35983e-04 DIIS @DF-RKS iter 6: -228.36702831470274 -3.94806e-04 1.91293e-04 DIIS @DF-RKS iter 7: -228.36714657885835 -1.18264e-04 2.77222e-05 DIIS @DF-RKS iter 8: -228.36714895637243 -2.37751e-06 1.18460e-05 DIIS @DF-RKS iter 9: -228.36714952721380 -5.70841e-07 2.02247e-06 DIIS @DF-RKS iter 10: -228.36714954231203 -1.50982e-08 2.95000e-07 DIIS @DF-RKS iter 11: -228.36714954267546 -3.63428e-10 5.26326e-08 DIIS @DF-RKS iter 12: -228.36714954268538 -9.91918e-12 9.55534e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497747 2A -18.497090 3A -9.766826 4A -9.703373 5A -0.728520 6A -0.648622 7A -0.461502 8A -0.249161 9A -0.200682 10A -0.190996 11A -0.173242 12A -0.139291 13A -0.119795 14A -0.015536 15A 0.002710 16A 0.012395 Virtual: 17A 0.098511 18A 0.119852 19A 0.120867 20A 0.145115 21A 0.177202 22A 0.182234 23A 0.188202 24A 0.193203 25A 0.198223 26A 0.199287 27A 0.205558 28A 0.244713 29A 0.246193 30A 0.253168 31A 0.282715 32A 0.286540 33A 0.288256 34A 0.307417 35A 0.318861 36A 0.336079 37A 0.340399 38A 0.349442 39A 0.362581 40A 0.383608 41A 0.391258 42A 0.396028 43A 0.406003 44A 0.421583 45A 0.431701 46A 0.436814 47A 0.444765 48A 0.449835 49A 0.463538 50A 0.477760 51A 0.499955 52A 0.505091 53A 0.510405 54A 0.539906 55A 0.552329 56A 0.567391 57A 0.569644 58A 0.595748 59A 0.601643 60A 0.628717 61A 0.649346 62A 0.658571 63A 0.728702 64A 0.731555 65A 0.745432 66A 0.763378 67A 0.776985 68A 0.799178 69A 0.810064 70A 0.821210 71A 0.839544 72A 0.846005 73A 0.868216 74A 0.876136 75A 0.892550 76A 0.896813 77A 0.910229 78A 0.923065 79A 0.938294 80A 0.940526 81A 0.960587 82A 0.977738 83A 0.983689 84A 1.005808 85A 1.029182 86A 1.041081 87A 1.045080 88A 1.062881 89A 1.073983 90A 1.095247 91A 1.104462 92A 1.115626 93A 1.130568 94A 1.152646 95A 1.186277 96A 1.221290 97A 1.230956 98A 1.246652 99A 1.255512 100A 1.263282 101A 1.290845 102A 1.332550 103A 1.378539 104A 1.384909 105A 1.390967 106A 1.410226 107A 1.442708 108A 1.458854 109A 1.492656 110A 1.497308 111A 1.520304 112A 1.549545 113A 1.566475 114A 1.579952 115A 1.584393 116A 1.606961 117A 1.628820 118A 1.655093 119A 1.679266 120A 1.695061 121A 1.744764 122A 1.747084 123A 1.767494 124A 1.793786 125A 1.815585 126A 1.854231 127A 1.888427 128A 1.915844 129A 1.940124 130A 1.987210 131A 2.024622 132A 2.050154 133A 2.106540 134A 2.109799 135A 2.142773 136A 2.180753 137A 2.192800 138A 2.219195 139A 2.269525 140A 2.326405 141A 2.329421 142A 2.343791 143A 2.388301 144A 2.408083 145A 2.429763 146A 2.437950 147A 2.478812 148A 2.492987 149A 2.568756 150A 2.594031 151A 2.622676 152A 2.632431 153A 2.638953 154A 2.700529 155A 2.769508 156A 2.816513 157A 2.818460 158A 2.842194 159A 2.866573 160A 2.896256 161A 2.962068 162A 2.982504 163A 3.106665 164A 3.200300 165A 3.213909 166A 3.240011 167A 3.293236 168A 3.309203 169A 3.337501 170A 3.372240 171A 3.398550 172A 3.425632 173A 3.446536 174A 3.527718 175A 3.534766 176A 3.595429 177A 3.621145 178A 3.653253 179A 3.688923 180A 3.723437 181A 3.726463 182A 3.803792 183A 3.818176 184A 3.854032 185A 3.865117 186A 3.878303 187A 3.903277 188A 3.932508 189A 4.015420 190A 4.037228 191A 4.076869 192A 4.106137 193A 4.162291 194A 4.236844 195A 4.265638 196A 4.298341 197A 4.341118 198A 4.392461 199A 4.467746 200A 4.510937 201A 4.535512 202A 4.561039 203A 4.576396 204A 4.680282 205A 4.697279 206A 4.739926 207A 4.762558 208A 4.885900 209A 4.899742 210A 4.929743 211A 5.029528 212A 5.060260 213A 5.116498 214A 5.281249 215A 5.308869 216A 5.361072 217A 5.386647 218A 5.490204 219A 5.670807 220A 5.765520 221A 5.801153 222A 5.827688 223A 5.964070 224A 6.291728 225A 6.303598 226A 6.318708 227A 6.344337 228A 6.396077 229A 6.411700 230A 6.512325 231A 6.532771 232A 6.550582 233A 6.637646 234A 6.683638 235A 6.748073 236A 6.806989 237A 6.848338 238A 6.891772 239A 6.904854 240A 6.930469 241A 7.082845 242A 7.133037 243A 7.182489 244A 7.233895 245A 7.256908 246A 7.367718 247A 7.406225 248A 7.477186 249A 7.551511 250A 13.404788 251A 13.988878 252A 15.723002 253A 17.289408 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714954268538 => Energetics <= Nuclear Repulsion Energy = 110.9684271843628665 One-Electron Energy = -539.1530961546628760 Two-Electron Energy = 228.8757107877717090 DFT Exchange-Correlation Energy = -29.0545406501571257 Empirical Dispersion Energy = -0.0036507100000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671495426853824 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2506 Z: -4.5688 Electronic Dipole Moment: (a.u.) X: -0.4637 Y: 1.7283 Z: 3.5477 Dipole Moment: (a.u.) X: 0.1301 Y: -0.5222 Z: -1.0211 Total: 1.1542 Dipole Moment: (Debye) X: 0.3307 Y: -1.3274 Z: -2.5953 Total: 2.9337 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:32:53 2022 Module time: user time = 59.39 seconds = 0.99 minutes system time = 0.53 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 530.10 seconds = 8.84 minutes system time = 4.96 seconds = 0.08 minutes total time = 259 seconds = 4.32 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:32:53 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173890970172 -0.007677410255 0.616514616306 15.994914619560 C 0.161609914703 -0.651147509092 -1.277901354085 12.000000000000 C -0.014245431476 0.048140172154 0.112221421823 12.000000000000 H 0.154316890558 0.121410902937 -2.064896226002 1.007825032070 H -0.653898544599 -1.360778030187 -1.480896994509 1.007825032070 H 1.133766670233 -1.164399993817 -1.333788008564 1.007825032070 Nuclear repulsion = 110.968427184362866 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4949 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000001925070 0.000018383181 0.000055652113 2 -0.001062345273 -0.000038478853 0.000495633082 3 0.000012136103 0.000020692604 0.000085451486 4 0.001039968452 0.000045897407 -0.000490563226 5 0.000013657662 0.000060314417 -0.000058766805 6 0.000045741340 -0.000087146447 -0.000053556110 7 -0.000044842333 -0.000063878208 -0.000061760766 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:33:01 2022 Module time: user time = 18.27 seconds = 0.30 minutes system time = 0.19 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 548.51 seconds = 9.14 minutes system time = 5.16 seconds = 0.09 minutes total time = 267 seconds = 4.45 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 8 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173047246055 -0.007728599716 0.616087143199 15.994914619560 C 0.161427649211 -0.651065769861 -1.277634607095 12.000000000000 C -0.015190240151 0.048098305245 0.112453668251 12.000000000000 H 0.154604187072 0.121566080353 -2.064561592920 1.007825032070 H -0.653988999707 -1.360650949512 -1.481156879054 1.007825032070 H 1.133599193833 -1.164344590934 -1.333019877823 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37560 B = 0.32994 C = 0.18163 [cm^-1] Rotational constants: A = 11260.19923 B = 9891.44403 C = 5445.07918 [MHz] Nuclear repulsion = 111.000310141153193 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6540432293E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.68492296413686 -2.32685e+02 3.60733e-02 @DF-RKS iter 1: -228.26370470678202 4.42122e+00 6.10506e-03 @DF-RKS iter 2: -228.15404050727071 1.09664e-01 7.70103e-03 DIIS @DF-RKS iter 3: -228.35815331954996 -2.04113e-01 1.59691e-03 DIIS @DF-RKS iter 4: -228.35545504114950 2.69828e-03 1.94257e-03 DIIS @DF-RKS iter 5: -228.36703036636374 -1.15753e-02 1.71891e-04 DIIS @DF-RKS iter 6: -228.36711502154935 -8.46552e-05 1.03295e-04 DIIS @DF-RKS iter 7: -228.36714834702957 -3.33255e-05 2.46111e-05 DIIS @DF-RKS iter 8: -228.36714965561663 -1.30859e-06 1.11392e-05 DIIS @DF-RKS iter 9: -228.36715010264146 -4.47025e-07 1.22861e-06 DIIS @DF-RKS iter 10: -228.36715010803468 -5.39322e-09 2.21787e-07 DIIS @DF-RKS iter 11: -228.36715010821209 -1.77408e-10 4.88274e-08 DIIS @DF-RKS iter 12: -228.36715010822283 -1.07434e-11 8.82860e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497886 2A -18.496800 3A -9.766664 4A -9.703255 5A -0.728792 6A -0.648843 7A -0.461414 8A -0.249068 9A -0.200656 10A -0.190934 11A -0.173311 12A -0.139337 13A -0.119911 14A -0.015562 15A 0.002768 16A 0.012372 Virtual: 17A 0.098526 18A 0.119869 19A 0.120870 20A 0.145117 21A 0.177192 22A 0.182234 23A 0.188192 24A 0.193223 25A 0.198259 26A 0.199323 27A 0.205725 28A 0.244726 29A 0.246192 30A 0.253225 31A 0.282749 32A 0.286558 33A 0.288263 34A 0.307440 35A 0.318871 36A 0.336083 37A 0.340404 38A 0.349490 39A 0.362605 40A 0.383663 41A 0.391305 42A 0.396040 43A 0.406070 44A 0.421614 45A 0.431753 46A 0.436820 47A 0.444814 48A 0.449880 49A 0.463595 50A 0.477806 51A 0.500018 52A 0.505056 53A 0.510417 54A 0.539974 55A 0.552384 56A 0.567540 57A 0.569700 58A 0.595952 59A 0.601863 60A 0.628690 61A 0.649694 62A 0.658463 63A 0.728827 64A 0.731618 65A 0.745491 66A 0.763387 67A 0.777097 68A 0.799186 69A 0.810088 70A 0.821258 71A 0.839547 72A 0.846101 73A 0.868237 74A 0.876206 75A 0.892599 76A 0.896867 77A 0.910312 78A 0.923184 79A 0.938388 80A 0.940542 81A 0.960653 82A 0.977657 83A 0.983775 84A 1.005883 85A 1.029349 86A 1.041189 87A 1.045151 88A 1.062886 89A 1.073938 90A 1.095387 91A 1.104525 92A 1.115694 93A 1.130675 94A 1.152748 95A 1.186341 96A 1.221370 97A 1.231104 98A 1.246790 99A 1.255500 100A 1.263345 101A 1.290913 102A 1.332581 103A 1.378498 104A 1.384860 105A 1.390990 106A 1.410370 107A 1.442759 108A 1.458941 109A 1.492667 110A 1.497365 111A 1.520455 112A 1.549618 113A 1.566649 114A 1.579978 115A 1.584392 116A 1.607011 117A 1.629176 118A 1.655257 119A 1.679356 120A 1.695195 121A 1.744791 122A 1.747109 123A 1.767476 124A 1.793882 125A 1.815623 126A 1.853669 127A 1.888847 128A 1.916152 129A 1.940216 130A 1.987522 131A 2.024845 132A 2.050067 133A 2.106597 134A 2.109893 135A 2.143089 136A 2.181047 137A 2.192936 138A 2.219409 139A 2.269627 140A 2.326348 141A 2.329470 142A 2.343920 143A 2.388700 144A 2.408394 145A 2.429987 146A 2.438215 147A 2.479137 148A 2.493335 149A 2.568855 150A 2.594760 151A 2.622953 152A 2.632941 153A 2.639210 154A 2.700663 155A 2.768845 156A 2.816610 157A 2.818646 158A 2.842422 159A 2.866520 160A 2.896376 161A 2.962065 162A 2.982860 163A 3.106483 164A 3.200126 165A 3.214165 166A 3.239923 167A 3.293721 168A 3.309370 169A 3.337439 170A 3.372649 171A 3.398950 172A 3.426111 173A 3.446597 174A 3.528311 175A 3.534827 176A 3.595659 177A 3.621438 178A 3.653554 179A 3.689312 180A 3.723754 181A 3.726571 182A 3.804826 183A 3.818466 184A 3.853905 185A 3.865606 186A 3.878647 187A 3.903651 188A 3.932600 189A 4.015584 190A 4.037482 191A 4.077295 192A 4.106529 193A 4.162516 194A 4.237169 195A 4.266331 196A 4.298323 197A 4.341974 198A 4.392799 199A 4.468654 200A 4.510928 201A 4.535585 202A 4.561550 203A 4.576640 204A 4.682123 205A 4.698065 206A 4.740474 207A 4.762578 208A 4.886008 209A 4.900570 210A 4.930143 211A 5.029637 212A 5.060772 213A 5.116756 214A 5.281376 215A 5.308906 216A 5.361328 217A 5.386479 218A 5.491447 219A 5.670899 220A 5.765761 221A 5.801240 222A 5.827690 223A 5.964576 224A 6.291821 225A 6.303753 226A 6.318857 227A 6.344442 228A 6.396216 229A 6.411807 230A 6.512789 231A 6.533003 232A 6.550871 233A 6.637950 234A 6.684254 235A 6.748737 236A 6.808141 237A 6.848487 238A 6.892249 239A 6.905515 240A 6.930936 241A 7.082766 242A 7.133954 243A 7.182690 244A 7.234366 245A 7.257465 246A 7.367623 247A 7.407269 248A 7.478658 249A 7.552042 250A 13.419981 251A 13.998828 252A 15.728756 253A 17.291221 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715010822283 => Energetics <= Nuclear Repulsion Energy = 111.0003101411531929 One-Electron Energy = -539.2162265479979624 Two-Electron Energy = 228.9078761836526041 DFT Exchange-Correlation Energy = -29.0554588150306685 Empirical Dispersion Energy = -0.0036510700000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671501082228303 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2502 Z: -4.5680 Electronic Dipole Moment: (a.u.) X: -0.4700 Y: 1.7272 Z: 3.5487 Dipole Moment: (a.u.) X: 0.1238 Y: -0.5231 Z: -1.0192 Total: 1.1523 Dipole Moment: (Debye) X: 0.3147 Y: -1.3295 Z: -2.5907 Total: 2.9288 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:33:32 2022 Module time: user time = 59.83 seconds = 1.00 minutes system time = 0.47 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 608.45 seconds = 10.14 minutes system time = 5.63 seconds = 0.09 minutes total time = 298 seconds = 4.97 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:33:32 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173047246055 -0.007728599716 0.616087143199 15.994914619560 C 0.161427649211 -0.651065769861 -1.277634607095 12.000000000000 C -0.015190240151 0.048098305245 0.112453668251 12.000000000000 H 0.154604187072 0.121566080353 -2.064561592920 1.007825032070 H -0.653988999707 -1.360650949512 -1.481156879054 1.007825032070 H 1.133599193833 -1.164344590934 -1.333019877823 1.007825032070 Nuclear repulsion = 111.000310141153193 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000383847365 0.000183605486 0.000177681417 2 0.000665974527 0.000004984051 -0.000298801659 3 -0.000039751135 0.000047182940 0.000181450574 4 -0.001050849538 -0.000211985601 0.000061990611 5 0.000012713959 0.000064748290 -0.000054515638 6 0.000064960721 -0.000065559359 -0.000040401034 7 -0.000029815920 -0.000067217867 -0.000055486489 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:33:39 2022 Module time: user time = 18.29 seconds = 0.30 minutes system time = 0.22 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 626.87 seconds = 10.45 minutes system time = 5.86 seconds = 0.10 minutes total time = 305 seconds = 5.08 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 9 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007958864935 0.616145829346 15.994914619560 C 0.161350113329 -0.651104297612 -1.277621680233 12.000000000000 C -0.014487022255 0.048481335353 0.112353534086 12.000000000000 H 0.155092641476 0.121381060809 -2.064697560037 1.007825032070 H -0.654704660161 -1.360025403593 -1.480902217193 1.007825032070 H 1.133071768343 -1.165232571725 -1.333031601893 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37546 B = 0.32994 C = 0.18160 [cm^-1] Rotational constants: A = 11255.95942 B = 9891.44620 C = 5444.08411 [MHz] Nuclear repulsion = 110.989569796586096 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6542558676E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.66131655452418 -2.32661e+02 3.64472e-02 @DF-RKS iter 1: -228.23516579310501 4.42615e+00 6.51271e-03 @DF-RKS iter 2: -227.99079195274840 2.44374e-01 1.08758e-02 DIIS @DF-RKS iter 3: -228.32997236094252 -3.39180e-01 3.54064e-03 DIIS @DF-RKS iter 4: -228.35281676513375 -2.28444e-02 2.13904e-03 DIIS @DF-RKS iter 5: -228.36560137978827 -1.27846e-02 7.32955e-04 DIIS @DF-RKS iter 6: -228.36706781398587 -1.46643e-03 1.49120e-04 DIIS @DF-RKS iter 7: -228.36714917439187 -8.13604e-05 1.94642e-05 DIIS @DF-RKS iter 8: -228.36715020468188 -1.03029e-06 1.03681e-05 DIIS @DF-RKS iter 9: -228.36715062291185 -4.18230e-07 2.06008e-06 DIIS @DF-RKS iter 10: -228.36715063852441 -1.56126e-08 3.45150e-07 DIIS @DF-RKS iter 11: -228.36715063901633 -4.91923e-10 4.64875e-08 DIIS @DF-RKS iter 12: -228.36715063902440 -8.07177e-12 1.25416e-08 DIIS @DF-RKS iter 13: -228.36715063902534 -9.37916e-13 2.56232e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497766 2A -18.497006 3A -9.766728 4A -9.703273 5A -0.728697 6A -0.648801 7A -0.461426 8A -0.249096 9A -0.200659 10A -0.190941 11A -0.173290 12A -0.139338 13A -0.119869 14A -0.015577 15A 0.002763 16A 0.012351 Virtual: 17A 0.098523 18A 0.119860 19A 0.120875 20A 0.145117 21A 0.177195 22A 0.182232 23A 0.188195 24A 0.193228 25A 0.198252 26A 0.199304 27A 0.205674 28A 0.244719 29A 0.246208 30A 0.253190 31A 0.282728 32A 0.286563 33A 0.288253 34A 0.307446 35A 0.318852 36A 0.336090 37A 0.340418 38A 0.349457 39A 0.362618 40A 0.383626 41A 0.391280 42A 0.396050 43A 0.406048 44A 0.421586 45A 0.431710 46A 0.436850 47A 0.444811 48A 0.449888 49A 0.463605 50A 0.477829 51A 0.500002 52A 0.505038 53A 0.510362 54A 0.539981 55A 0.552389 56A 0.567552 57A 0.569673 58A 0.595859 59A 0.601687 60A 0.628711 61A 0.649607 62A 0.658508 63A 0.728724 64A 0.731586 65A 0.745481 66A 0.763363 67A 0.777008 68A 0.799177 69A 0.810092 70A 0.821257 71A 0.839557 72A 0.846110 73A 0.868204 74A 0.876118 75A 0.892590 76A 0.896867 77A 0.910374 78A 0.923079 79A 0.938375 80A 0.940567 81A 0.960640 82A 0.977712 83A 0.983725 84A 1.005806 85A 1.029260 86A 1.041166 87A 1.045153 88A 1.062906 89A 1.073966 90A 1.095329 91A 1.104472 92A 1.115590 93A 1.130711 94A 1.152768 95A 1.186259 96A 1.221367 97A 1.231031 98A 1.246745 99A 1.255528 100A 1.263460 101A 1.290728 102A 1.332644 103A 1.378655 104A 1.385019 105A 1.390939 106A 1.410370 107A 1.442666 108A 1.458986 109A 1.492684 110A 1.497364 111A 1.520419 112A 1.549560 113A 1.566568 114A 1.579888 115A 1.584246 116A 1.606940 117A 1.629057 118A 1.655310 119A 1.679294 120A 1.695112 121A 1.744733 122A 1.747079 123A 1.767566 124A 1.793855 125A 1.815693 126A 1.854098 127A 1.888626 128A 1.915799 129A 1.940178 130A 1.987514 131A 2.024710 132A 2.050165 133A 2.106550 134A 2.109850 135A 2.143018 136A 2.180878 137A 2.192931 138A 2.219353 139A 2.269635 140A 2.326231 141A 2.329448 142A 2.343905 143A 2.388559 144A 2.408402 145A 2.429898 146A 2.438133 147A 2.478986 148A 2.493106 149A 2.568962 150A 2.594373 151A 2.622683 152A 2.632718 153A 2.639119 154A 2.700948 155A 2.769156 156A 2.816620 157A 2.818571 158A 2.842405 159A 2.866580 160A 2.896282 161A 2.962046 162A 2.982741 163A 3.106500 164A 3.200176 165A 3.213916 166A 3.240244 167A 3.293532 168A 3.309313 169A 3.337374 170A 3.372407 171A 3.398901 172A 3.425922 173A 3.446595 174A 3.528069 175A 3.534768 176A 3.595384 177A 3.621329 178A 3.653436 179A 3.689332 180A 3.723774 181A 3.726565 182A 3.804469 183A 3.818436 184A 3.854039 185A 3.865217 186A 3.878439 187A 3.903547 188A 3.932713 189A 4.015556 190A 4.037287 191A 4.077214 192A 4.106483 193A 4.162472 194A 4.237030 195A 4.266033 196A 4.298443 197A 4.341460 198A 4.392763 199A 4.468308 200A 4.511082 201A 4.535547 202A 4.561291 203A 4.576747 204A 4.681152 205A 4.698104 206A 4.740326 207A 4.762539 208A 4.885966 209A 4.900473 210A 4.930107 211A 5.029614 212A 5.060452 213A 5.116641 214A 5.281416 215A 5.308869 216A 5.361123 217A 5.386616 218A 5.490961 219A 5.670884 220A 5.765745 221A 5.801191 222A 5.827718 223A 5.964411 224A 6.291725 225A 6.303759 226A 6.318668 227A 6.344445 228A 6.396305 229A 6.411754 230A 6.512508 231A 6.532954 232A 6.550826 233A 6.637870 234A 6.683980 235A 6.748597 236A 6.807663 237A 6.848381 238A 6.892011 239A 6.905360 240A 6.930659 241A 7.082863 242A 7.133805 243A 7.182599 244A 7.234196 245A 7.257230 246A 7.367696 247A 7.406822 248A 7.478444 249A 7.551763 250A 13.414241 251A 13.996057 252A 15.728237 253A 17.289711 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715063902534 => Energetics <= Nuclear Repulsion Energy = 110.9895697965860961 One-Electron Energy = -539.1948280164593825 Two-Electron Energy = 228.8969006977189338 DFT Exchange-Correlation Energy = -29.0551421268710008 Empirical Dispersion Energy = -0.0036509900000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671506390253398 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5931 Y: -2.2507 Z: -4.5679 Electronic Dipole Moment: (a.u.) X: -0.4652 Y: 1.7287 Z: 3.5483 Dipole Moment: (a.u.) X: 0.1279 Y: -0.5219 Z: -1.0196 Total: 1.1526 Dipole Moment: (Debye) X: 0.3252 Y: -1.3266 Z: -2.5916 Total: 2.9295 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:34:11 2022 Module time: user time = 63.17 seconds = 1.05 minutes system time = 0.53 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 690.17 seconds = 11.50 minutes system time = 6.41 seconds = 0.11 minutes total time = 337 seconds = 5.62 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:34:11 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007958864935 0.616145829346 15.994914619560 C 0.161350113329 -0.651104297612 -1.277621680233 12.000000000000 C -0.014487022255 0.048481335353 0.112353534086 12.000000000000 H 0.155092641476 0.121381060809 -2.064697560037 1.007825032070 H -0.654704660161 -1.360025403593 -1.480902217193 1.007825032070 H 1.133071768343 -1.165232571725 -1.333031601893 1.007825032070 Nuclear repulsion = 110.989569796586082 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000035623184 -0.000078732629 -0.000006343421 2 -0.000321407174 -0.000108380796 0.000077268374 3 -0.000040708990 0.000013571373 0.000179449383 4 0.000402121414 0.000212900838 -0.000124720868 5 0.000005614520 0.000063152768 -0.000045183461 6 0.000044961806 -0.000083344345 -0.000055690732 7 -0.000048127014 -0.000062760505 -0.000052817368 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:34:19 2022 Module time: user time = 18.23 seconds = 0.30 minutes system time = 0.22 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 708.53 seconds = 11.81 minutes system time = 6.63 seconds = 0.11 minutes total time = 345 seconds = 5.75 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 10 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007447145037 0.616455930160 15.994914619560 C 0.161687450585 -0.651108981341 -1.277914280947 12.000000000000 C -0.014948649371 0.047757142046 0.112321555987 12.000000000000 H 0.153828436153 0.121595922482 -2.064760258886 1.007825032070 H -0.653182884146 -1.361403576106 -1.481151656370 1.007825032070 H 1.134294095722 -1.163512013026 -1.333776284494 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37551 B = 0.32978 C = 0.18156 [cm^-1] Rotational constants: A = 11257.48704 B = 9886.61608 C = 5442.98851 [MHz] Nuclear repulsion = 110.979131033430804 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6537688487E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.68403674135780 -2.32684e+02 3.63381e-02 @DF-RKS iter 1: -228.24010324236752 4.44393e+00 6.54876e-03 @DF-RKS iter 2: -227.90472908018575 3.35374e-01 1.19961e-02 DIIS @DF-RKS iter 3: -228.28884522658453 -3.84116e-01 5.05510e-03 DIIS @DF-RKS iter 4: -228.35816728890921 -6.93221e-02 1.70416e-03 DIIS @DF-RKS iter 5: -228.36589960094392 -7.73231e-03 6.72311e-04 DIIS @DF-RKS iter 6: -228.36704103002234 -1.14143e-03 1.74116e-04 DIIS @DF-RKS iter 7: -228.36714774716407 -1.06717e-04 2.57490e-05 DIIS @DF-RKS iter 8: -228.36714990819559 -2.16103e-06 1.10153e-05 DIIS @DF-RKS iter 9: -228.36715038704918 -4.78854e-07 2.26323e-06 DIIS @DF-RKS iter 10: -228.36715040607137 -1.90222e-08 3.35346e-07 DIIS @DF-RKS iter 11: -228.36715040654946 -4.78082e-10 5.85675e-08 DIIS @DF-RKS iter 12: -228.36715040656372 -1.42677e-11 1.55617e-08 DIIS @DF-RKS iter 13: -228.36715040656480 -1.08002e-12 2.35690e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497867 2A -18.496884 3A -9.766763 4A -9.703355 5A -0.728611 6A -0.648667 7A -0.461490 8A -0.249133 9A -0.200679 10A -0.190989 11A -0.173262 12A -0.139290 13A -0.119835 14A -0.015522 15A 0.002717 16A 0.012414 Virtual: 17A 0.098514 18A 0.119861 19A 0.120862 20A 0.145115 21A 0.177199 22A 0.182236 23A 0.188199 24A 0.193198 25A 0.198230 26A 0.199305 27A 0.205609 28A 0.244720 29A 0.246177 30A 0.253203 31A 0.282737 32A 0.286536 33A 0.288265 34A 0.307410 35A 0.318879 36A 0.336071 37A 0.340384 38A 0.349475 39A 0.362569 40A 0.383645 41A 0.391283 42A 0.396018 43A 0.406024 44A 0.421611 45A 0.431744 46A 0.436783 47A 0.444769 48A 0.449828 49A 0.463528 50A 0.477738 51A 0.499971 52A 0.505109 53A 0.510461 54A 0.539899 55A 0.552325 56A 0.567378 57A 0.569671 58A 0.595848 59A 0.601816 60A 0.628696 61A 0.649430 62A 0.658525 63A 0.728804 64A 0.731587 65A 0.745442 66A 0.763403 67A 0.777073 68A 0.799187 69A 0.810061 70A 0.821211 71A 0.839534 72A 0.845995 73A 0.868249 74A 0.876224 75A 0.892558 76A 0.896814 77A 0.910168 78A 0.923171 79A 0.938306 80A 0.940501 81A 0.960599 82A 0.977682 83A 0.983739 84A 1.005885 85A 1.029270 86A 1.041103 87A 1.045079 88A 1.062861 89A 1.073955 90A 1.095304 91A 1.104515 92A 1.115730 93A 1.130533 94A 1.152627 95A 1.186359 96A 1.221292 97A 1.231030 98A 1.246696 99A 1.255485 100A 1.263167 101A 1.291030 102A 1.332487 103A 1.378381 104A 1.384750 105A 1.391018 106A 1.410226 107A 1.442801 108A 1.458808 109A 1.492640 110A 1.497308 111A 1.520340 112A 1.549602 113A 1.566556 114A 1.580042 115A 1.584539 116A 1.607031 117A 1.628939 118A 1.655040 119A 1.679329 120A 1.695142 121A 1.744820 122A 1.747117 123A 1.767404 124A 1.793812 125A 1.815516 126A 1.853805 127A 1.888647 128A 1.916193 129A 1.940164 130A 1.987217 131A 2.024753 132A 2.050059 133A 2.106587 134A 2.109842 135A 2.142844 136A 2.180922 137A 2.192805 138A 2.219251 139A 2.269518 140A 2.326523 141A 2.329443 142A 2.343806 143A 2.388442 144A 2.408075 145A 2.429851 146A 2.438033 147A 2.478962 148A 2.493217 149A 2.568647 150A 2.594424 151A 2.622941 152A 2.632652 153A 2.639041 154A 2.700241 155A 2.769200 156A 2.816503 157A 2.818535 158A 2.842212 159A 2.866514 160A 2.896351 161A 2.962089 162A 2.982620 163A 3.106650 164A 3.200251 165A 3.214159 166A 3.239690 167A 3.293428 168A 3.309261 169A 3.337565 170A 3.372484 171A 3.398598 172A 3.425819 173A 3.446537 174A 3.527958 175A 3.534824 176A 3.595705 177A 3.621251 178A 3.653369 179A 3.688903 180A 3.723416 181A 3.726467 182A 3.804153 183A 3.818204 184A 3.853900 185A 3.865507 186A 3.878508 187A 3.903382 188A 3.932393 189A 4.015447 190A 4.037422 191A 4.076948 192A 4.106182 193A 4.162335 194A 4.236985 195A 4.265935 196A 4.298217 197A 4.341629 198A 4.392495 199A 4.468087 200A 4.510782 201A 4.535550 202A 4.561299 203A 4.576280 204A 4.681263 205A 4.697250 206A 4.740059 207A 4.762592 208A 4.885942 209A 4.899832 210A 4.929776 211A 5.029548 212A 5.060579 213A 5.116612 214A 5.281210 215A 5.308908 216A 5.361273 217A 5.386506 218A 5.490684 219A 5.670821 220A 5.765537 221A 5.801199 222A 5.827657 223A 5.964238 224A 6.291824 225A 6.303591 226A 6.318898 227A 6.344332 228A 6.395990 229A 6.411753 230A 6.512605 231A 6.532820 232A 6.550627 233A 6.637726 234A 6.683911 235A 6.748214 236A 6.807462 237A 6.848444 238A 6.892007 239A 6.905009 240A 6.930743 241A 7.082750 242A 7.133182 243A 7.182581 244A 7.234063 245A 7.257141 246A 7.367649 247A 7.406668 248A 7.477392 249A 7.551790 250A 13.410781 251A 13.991322 252A 15.723525 253A 17.290901 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715040656480 => Energetics <= Nuclear Repulsion Energy = 110.9791310334308037 One-Electron Energy = -539.1744221788451341 Two-Electron Energy = 228.8866455980917181 DFT Exchange-Correlation Energy = -29.0548540792422116 Empirical Dispersion Energy = -0.0036507800000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671504065648037 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5945 Y: -2.2501 Z: -4.5689 Electronic Dipole Moment: (a.u.) X: -0.4686 Y: 1.7268 Z: 3.5482 Dipole Moment: (a.u.) X: 0.1259 Y: -0.5234 Z: -1.0207 Total: 1.1539 Dipole Moment: (Debye) X: 0.3201 Y: -1.3302 Z: -2.5943 Total: 2.9330 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:34:51 2022 Module time: user time = 63.64 seconds = 1.06 minutes system time = 0.57 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 772.32 seconds = 12.87 minutes system time = 7.20 seconds = 0.12 minutes total time = 377 seconds = 6.28 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:34:51 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007447145037 0.616455930160 15.994914619560 C 0.161687450585 -0.651108981341 -1.277914280947 12.000000000000 C -0.014948649371 0.047757142046 0.112321555987 12.000000000000 H 0.153828436153 0.121595922482 -2.064760258886 1.007825032070 H -0.653182884146 -1.361403576106 -1.481151656370 1.007825032070 H 1.134294095722 -1.163512013026 -1.333776284494 1.007825032070 Nuclear repulsion = 110.979131033430804 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000421344029 0.000280854927 0.000239664106 2 -0.000080935470 0.000074488529 0.000122207592 3 0.000013133876 0.000054498361 0.000087593107 4 -0.000407113579 -0.000378653212 -0.000306450906 5 0.000020756827 0.000062171289 -0.000068220376 6 0.000065374434 -0.000069642552 -0.000038271190 7 -0.000026078558 -0.000068570909 -0.000064496895 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:34:59 2022 Module time: user time = 18.48 seconds = 0.31 minutes system time = 0.21 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 790.94 seconds = 13.18 minutes system time = 7.42 seconds = 0.12 minutes total time = 385 seconds = 6.42 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 11 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.615974196635 15.994914619560 C 0.161330462623 -0.651054066013 -1.277624989683 12.000000000000 C -0.014449176012 0.048044468845 0.112602525388 12.000000000000 H 0.153276113759 0.121545736544 -2.064572398334 1.007825032070 H -0.653815599501 -1.361174198627 -1.480365237427 1.007825032070 H 1.133782584250 -1.163705539877 -1.333895099413 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32995 C = 0.18160 [cm^-1] Rotational constants: A = 11256.57239 B = 9891.79924 C = 5444.34543 [MHz] Nuclear repulsion = 110.992072721527393 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6547806863E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.48859556600962 -2.32489e+02 3.55001e-02 @DF-RKS iter 1: -228.22464088152751 4.26395e+00 6.61786e-03 @DF-RKS iter 2: -227.87831952753248 3.46321e-01 1.26049e-02 DIIS @DF-RKS iter 3: -228.34199509889223 -4.63676e-01 2.86147e-03 DIIS @DF-RKS iter 4: -228.34741791667301 -5.42282e-03 2.50423e-03 DIIS @DF-RKS iter 5: -228.36497074839360 -1.75528e-02 8.49340e-04 DIIS @DF-RKS iter 6: -228.36709749468221 -2.12675e-03 1.17051e-04 DIIS @DF-RKS iter 7: -228.36714984723935 -5.23526e-05 1.57108e-05 DIIS @DF-RKS iter 8: -228.36715061904013 -7.71801e-07 4.93608e-06 DIIS @DF-RKS iter 9: -228.36715069732830 -7.82882e-08 2.06384e-06 DIIS @DF-RKS iter 10: -228.36715071405678 -1.67285e-08 3.64252e-07 DIIS @DF-RKS iter 11: -228.36715071456288 -5.06105e-10 5.74829e-08 DIIS @DF-RKS iter 12: -228.36715071457704 -1.41540e-11 1.12844e-08 DIIS @DF-RKS iter 13: -228.36715071457814 -1.10845e-12 2.25555e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497778 2A -18.496982 3A -9.766715 4A -9.703266 5A -0.728718 6A -0.648817 7A -0.461420 8A -0.249089 9A -0.200658 10A -0.190937 11A -0.173296 12A -0.139340 13A -0.119877 14A -0.015580 15A 0.002766 16A 0.012351 Virtual: 17A 0.098525 18A 0.119864 19A 0.120873 20A 0.145117 21A 0.177194 22A 0.182233 23A 0.188194 24A 0.193215 25A 0.198253 26A 0.199309 27A 0.205690 28A 0.244720 29A 0.246209 30A 0.253214 31A 0.282734 32A 0.286544 33A 0.288265 34A 0.307446 35A 0.318857 36A 0.336079 37A 0.340390 38A 0.349488 39A 0.362615 40A 0.383674 41A 0.391287 42A 0.396045 43A 0.406015 44A 0.421632 45A 0.431747 46A 0.436827 47A 0.444801 48A 0.449863 49A 0.463563 50A 0.477753 51A 0.500005 52A 0.505137 53A 0.510492 54A 0.539904 55A 0.552337 56A 0.567471 57A 0.569671 58A 0.595864 59A 0.601741 60A 0.628683 61A 0.649638 62A 0.658546 63A 0.728781 64A 0.731615 65A 0.745521 66A 0.763409 67A 0.777109 68A 0.799139 69A 0.810090 70A 0.821228 71A 0.839539 72A 0.846024 73A 0.868249 74A 0.876173 75A 0.892564 76A 0.896853 77A 0.910331 78A 0.923158 79A 0.938347 80A 0.940538 81A 0.960619 82A 0.977712 83A 0.983731 84A 1.005934 85A 1.029282 86A 1.041126 87A 1.045132 88A 1.062902 89A 1.073971 90A 1.095283 91A 1.104511 92A 1.115776 93A 1.130615 94A 1.152671 95A 1.186378 96A 1.221350 97A 1.231097 98A 1.246705 99A 1.255563 100A 1.263232 101A 1.291012 102A 1.332603 103A 1.378472 104A 1.384913 105A 1.391058 106A 1.410243 107A 1.442786 108A 1.458913 109A 1.492682 110A 1.497331 111A 1.520432 112A 1.549703 113A 1.566620 114A 1.580019 115A 1.584406 116A 1.607058 117A 1.628999 118A 1.655261 119A 1.679291 120A 1.695197 121A 1.744804 122A 1.747109 123A 1.767584 124A 1.793739 125A 1.815726 126A 1.853985 127A 1.888345 128A 1.915962 129A 1.940160 130A 1.987246 131A 2.024695 132A 2.050222 133A 2.106613 134A 2.109859 135A 2.143009 136A 2.180957 137A 2.192984 138A 2.219429 139A 2.269637 140A 2.326361 141A 2.329335 142A 2.343961 143A 2.388485 144A 2.408350 145A 2.429832 146A 2.438206 147A 2.479062 148A 2.493107 149A 2.569039 150A 2.594305 151A 2.622923 152A 2.632792 153A 2.639144 154A 2.700491 155A 2.769612 156A 2.816561 157A 2.818597 158A 2.842228 159A 2.866551 160A 2.896301 161A 2.961998 162A 2.982535 163A 3.106538 164A 3.200273 165A 3.214069 166A 3.240136 167A 3.293625 168A 3.309289 169A 3.337638 170A 3.372622 171A 3.398794 172A 3.426072 173A 3.446459 174A 3.528152 175A 3.534829 176A 3.595672 177A 3.621420 178A 3.653475 179A 3.689063 180A 3.723734 181A 3.726538 182A 3.804562 183A 3.818365 184A 3.854299 185A 3.865372 186A 3.878523 187A 3.903490 188A 3.932591 189A 4.015530 190A 4.037341 191A 4.077288 192A 4.106353 193A 4.162481 194A 4.237096 195A 4.266270 196A 4.298473 197A 4.341387 198A 4.392696 199A 4.468294 200A 4.510999 201A 4.535630 202A 4.561265 203A 4.576598 204A 4.681349 205A 4.697940 206A 4.740963 207A 4.762700 208A 4.886035 209A 4.899990 210A 4.930020 211A 5.029670 212A 5.060648 213A 5.116610 214A 5.281335 215A 5.308889 216A 5.361315 217A 5.386705 218A 5.490741 219A 5.670890 220A 5.765726 221A 5.801247 222A 5.827720 223A 5.964463 224A 6.291775 225A 6.303733 226A 6.318746 227A 6.344481 228A 6.396153 229A 6.411838 230A 6.512537 231A 6.532907 232A 6.550715 233A 6.637922 234A 6.684076 235A 6.748615 236A 6.807631 237A 6.848416 238A 6.892306 239A 6.905286 240A 6.930737 241A 7.082998 242A 7.133858 243A 7.182598 244A 7.234207 245A 7.257314 246A 7.367709 247A 7.406874 248A 7.478477 249A 7.551769 250A 13.416753 251A 13.996726 252A 15.726983 253A 17.291188 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715071457814 => Energetics <= Nuclear Repulsion Energy = 110.9920727215273928 One-Electron Energy = -539.1997900655971989 Two-Electron Energy = 228.8994273949028866 DFT Exchange-Correlation Energy = -29.0552097354112320 Empirical Dispersion Energy = -0.0036510300000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671507145781447 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5929 Y: -2.2502 Z: -4.5681 Electronic Dipole Moment: (a.u.) X: -0.4655 Y: 1.7279 Z: 3.5487 Dipole Moment: (a.u.) X: 0.1275 Y: -0.5222 Z: -1.0194 Total: 1.1524 Dipole Moment: (Debye) X: 0.3240 Y: -1.3273 Z: -2.5910 Total: 2.9291 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:35:31 2022 Module time: user time = 62.53 seconds = 1.04 minutes system time = 0.50 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 853.61 seconds = 14.23 minutes system time = 7.93 seconds = 0.13 minutes total time = 417 seconds = 6.95 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:35:31 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.615974196635 15.994914619560 C 0.161330462623 -0.651054066013 -1.277624989683 12.000000000000 C -0.014449176012 0.048044468845 0.112602525388 12.000000000000 H 0.153276113759 0.121545736544 -2.064572398334 1.007825032070 H -0.653815599501 -1.361174198627 -1.480365237427 1.007825032070 H 1.133782584250 -1.163705539877 -1.333895099413 1.007825032070 Nuclear repulsion = 110.992072721527393 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000013138357 0.000003616891 -0.000028513880 2 -0.000192333256 -0.000035766334 -0.000016623062 3 -0.000071828396 0.000071799541 0.000152192215 4 0.000264137620 -0.000005091262 0.000018658969 5 0.000016070560 0.000059439676 -0.000059408662 6 0.000051515263 -0.000081976434 -0.000048762992 7 -0.000046815246 -0.000056856154 -0.000044790715 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:35:38 2022 Module time: user time = 18.05 seconds = 0.30 minutes system time = 0.22 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 871.80 seconds = 14.53 minutes system time = 8.16 seconds = 0.14 minutes total time = 424 seconds = 7.07 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 12 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616627562871 15.994914619560 C 0.161707101290 -0.651159212940 -1.277910971498 12.000000000000 C -0.014986495615 0.048194008554 0.112072564685 12.000000000000 H 0.155644963871 0.121431246747 -2.064885420588 1.007825032070 H -0.654071944805 -1.360254781072 -1.481688636136 1.007825032070 H 1.133583279816 -1.165039044874 -1.332912786974 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32977 C = 0.18155 [cm^-1] Rotational constants: A = 11256.87635 B = 9886.26152 C = 5442.72733 [MHz] Nuclear repulsion = 110.976626566661722 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 150 Max Points = 4949 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6532439403E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.72080903562320 -2.32721e+02 3.63486e-02 @DF-RKS iter 1: -228.25639157410259 4.46442e+00 6.27345e-03 @DF-RKS iter 2: -228.12131699726564 1.35075e-01 8.35538e-03 DIIS @DF-RKS iter 3: -228.34322941948696 -2.21912e-01 2.74016e-03 DIIS @DF-RKS iter 4: -228.35467375429874 -1.14443e-02 1.98303e-03 DIIS @DF-RKS iter 5: -228.36703203546782 -1.23583e-02 1.66626e-04 DIIS @DF-RKS iter 6: -228.36713137360525 -9.93381e-05 6.84406e-05 DIIS @DF-RKS iter 7: -228.36714861180567 -1.72382e-05 2.37940e-05 DIIS @DF-RKS iter 8: -228.36714997477532 -1.36297e-06 1.25494e-05 DIIS @DF-RKS iter 9: -228.36715046412885 -4.89354e-07 1.17629e-06 DIIS @DF-RKS iter 10: -228.36715046938940 -5.26055e-09 2.34348e-07 DIIS @DF-RKS iter 11: -228.36715046959341 -2.04011e-10 5.20374e-08 DIIS @DF-RKS iter 12: -228.36715046960464 -1.12266e-11 1.02643e-08 DIIS @DF-RKS iter 13: -228.36715046960410 5.40012e-13 2.03876e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497855 2A -18.496908 3A -9.766775 4A -9.703362 5A -0.728590 6A -0.648652 7A -0.461496 8A -0.249140 9A -0.200680 10A -0.190993 11A -0.173256 12A -0.139288 13A -0.119828 14A -0.015520 15A 0.002714 16A 0.012414 Virtual: 17A 0.098512 18A 0.119857 19A 0.120864 20A 0.145115 21A 0.177200 22A 0.182235 23A 0.188200 24A 0.193211 25A 0.198230 26A 0.199301 27A 0.205593 28A 0.244719 29A 0.246175 30A 0.253179 31A 0.282731 32A 0.286554 33A 0.288254 34A 0.307410 35A 0.318874 36A 0.336082 37A 0.340412 38A 0.349445 39A 0.362572 40A 0.383596 41A 0.391276 42A 0.396022 43A 0.406058 44A 0.421565 45A 0.431707 46A 0.436806 47A 0.444779 48A 0.449852 49A 0.463569 50A 0.477813 51A 0.499968 52A 0.505010 53A 0.510330 54A 0.539976 55A 0.552377 56A 0.567460 57A 0.569673 58A 0.595844 59A 0.601763 60A 0.628724 61A 0.649398 62A 0.658488 63A 0.728749 64A 0.731558 65A 0.745402 66A 0.763357 67A 0.776973 68A 0.799225 69A 0.810063 70A 0.821240 71A 0.839552 72A 0.846082 73A 0.868204 74A 0.876169 75A 0.892584 76A 0.896828 77A 0.910211 78A 0.923092 79A 0.938334 80A 0.940530 81A 0.960621 82A 0.977683 83A 0.983732 84A 1.005757 85A 1.029249 86A 1.041145 87A 1.045099 88A 1.062864 89A 1.073951 90A 1.095351 91A 1.104476 92A 1.115543 93A 1.130628 94A 1.152724 95A 1.186240 96A 1.221310 97A 1.230964 98A 1.246737 99A 1.255450 100A 1.263396 101A 1.290746 102A 1.332528 103A 1.378564 104A 1.384857 105A 1.390900 106A 1.410353 107A 1.442681 108A 1.458881 109A 1.492642 110A 1.497341 111A 1.520327 112A 1.549459 113A 1.566503 114A 1.579911 115A 1.584379 116A 1.606914 117A 1.628995 118A 1.655090 119A 1.679332 120A 1.695058 121A 1.744751 122A 1.747085 123A 1.767383 124A 1.793929 125A 1.815486 126A 1.853917 127A 1.888925 128A 1.916036 129A 1.940181 130A 1.987484 131A 2.024772 132A 2.049999 133A 2.106524 134A 2.109833 135A 2.142853 136A 2.180842 137A 2.192752 138A 2.219175 139A 2.269515 140A 2.326391 141A 2.329558 142A 2.343749 143A 2.388516 144A 2.408126 145A 2.429918 146A 2.437959 147A 2.478887 148A 2.493215 149A 2.568568 150A 2.594493 151A 2.622701 152A 2.632578 153A 2.639016 154A 2.700700 155A 2.768743 156A 2.816566 157A 2.818507 158A 2.842388 159A 2.866544 160A 2.896333 161A 2.962139 162A 2.982826 163A 3.106611 164A 3.200152 165A 3.214005 166A 3.239798 167A 3.293336 168A 3.309284 169A 3.337302 170A 3.372269 171A 3.398705 172A 3.425669 173A 3.446673 174A 3.527876 175A 3.534764 176A 3.595416 177A 3.621161 178A 3.653330 179A 3.689173 180A 3.723454 181A 3.726495 182A 3.804061 183A 3.818273 184A 3.853640 185A 3.865353 186A 3.878422 187A 3.903437 188A 3.932515 189A 4.015472 190A 4.037367 191A 4.076875 192A 4.106311 193A 4.162324 194A 4.236923 195A 4.265694 196A 4.298187 197A 4.341700 198A 4.392562 199A 4.468101 200A 4.510864 201A 4.535467 202A 4.561330 203A 4.576428 204A 4.681074 205A 4.697411 206A 4.739408 207A 4.762441 208A 4.885873 209A 4.900315 210A 4.929860 211A 5.029493 212A 5.060383 213A 5.116644 214A 5.281290 215A 5.308888 216A 5.361082 217A 5.386417 218A 5.490904 219A 5.670814 220A 5.765555 221A 5.801143 222A 5.827655 223A 5.964186 224A 6.291775 225A 6.303617 226A 6.318819 227A 6.344299 228A 6.396141 229A 6.411668 230A 6.512577 231A 6.532867 232A 6.550737 233A 6.637674 234A 6.683815 235A 6.748197 236A 6.807493 237A 6.848408 238A 6.891713 239A 6.905081 240A 6.930666 241A 7.082614 242A 7.133128 243A 7.182582 244A 7.234053 245A 7.257058 246A 7.367634 247A 7.406614 248A 7.477361 249A 7.551783 250A 13.408311 251A 13.990613 252A 15.724770 253A 17.289419 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715046960410 => Energetics <= Nuclear Repulsion Energy = 110.9766265666617215 One-Electron Energy = -539.1694578713504598 Two-Electron Energy = 228.8841179378211450 DFT Exchange-Correlation Energy = -29.0547863527364996 Empirical Dispersion Energy = -0.0036507500000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671504696040984 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5947 Y: -2.2506 Z: -4.5687 Electronic Dipole Moment: (a.u.) X: -0.4683 Y: 1.7276 Z: 3.5478 Dipole Moment: (a.u.) X: 0.1264 Y: -0.5231 Z: -1.0209 Total: 1.1541 Dipole Moment: (Debye) X: 0.3213 Y: -1.3295 Z: -2.5950 Total: 2.9334 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:36:10 2022 Module time: user time = 62.41 seconds = 1.04 minutes system time = 0.49 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 934.32 seconds = 15.57 minutes system time = 8.65 seconds = 0.14 minutes total time = 456 seconds = 7.60 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:36:10 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616627562871 15.994914619560 C 0.161707101290 -0.651159212940 -1.277910971498 12.000000000000 C -0.014986495615 0.048194008554 0.112072564685 12.000000000000 H 0.155644963871 0.121431246747 -2.064885420588 1.007825032070 H -0.654071944805 -1.360254781072 -1.481688636136 1.007825032070 H 1.133583279816 -1.165039044874 -1.332912786974 1.007825032070 Nuclear repulsion = 110.976626566661722 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 150 Max Points = 4949 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000399199253 0.000198510848 0.000262063399 2 -0.000210178648 0.000001926972 0.000216252689 3 0.000044205953 -0.000003860884 0.000114937418 4 -0.000269257160 -0.000160836609 -0.000450131012 5 0.000010303236 0.000065970922 -0.000054242592 6 0.000058872155 -0.000070928020 -0.000045188426 7 -0.000027441821 -0.000074421602 -0.000072433716 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:36:17 2022 Module time: user time = 17.89 seconds = 0.30 minutes system time = 0.24 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 952.33 seconds = 15.87 minutes system time = 8.90 seconds = 0.15 minutes total time = 463 seconds = 7.72 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 13 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161097998952 -0.651089146456 -1.277732877243 12.000000000000 C -0.014591769700 0.048094287444 0.112287554478 12.000000000000 H 0.155600561042 0.121502497684 -2.064698793271 1.007825032070 H -0.652698908035 -1.360907462937 -1.481377203821 1.007825032070 H 1.134807189219 -1.164104521397 -1.332906532870 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32988 C = 0.18158 [cm^-1] Rotational constants: A = 11256.67787 B = 9889.53800 C = 5443.67669 [MHz] Nuclear repulsion = 110.984607080843858 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4943 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6543219750E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.52557732710946 -2.32526e+02 3.62614e-02 @DF-RKS iter 1: -228.22802353211731 4.29755e+00 6.58429e-03 @DF-RKS iter 2: -227.87508413075849 3.52939e-01 1.27761e-02 DIIS @DF-RKS iter 3: -228.32574730019309 -4.50663e-01 3.68617e-03 DIIS @DF-RKS iter 4: -228.34768449513027 -2.19372e-02 2.54834e-03 DIIS @DF-RKS iter 5: -228.36513068633312 -1.74462e-02 8.40375e-04 DIIS @DF-RKS iter 6: -228.36707790207421 -1.94722e-03 1.33617e-04 DIIS @DF-RKS iter 7: -228.36714787943561 -6.99774e-05 1.70312e-05 DIIS @DF-RKS iter 8: -228.36714889296215 -1.01353e-06 4.38095e-06 DIIS @DF-RKS iter 9: -228.36714896243907 -6.94769e-08 9.94060e-07 DIIS @DF-RKS iter 10: -228.36714896588651 -3.44744e-09 2.09800e-07 DIIS @DF-RKS iter 11: -228.36714896603598 -1.49470e-10 8.14553e-08 DIIS @DF-RKS iter 12: -228.36714896606335 -2.73701e-11 1.41848e-08 DIIS @DF-RKS iter 13: -228.36714896606497 -1.62004e-12 2.31394e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497792 2A -18.496959 3A -9.766744 4A -9.703341 5A -0.728640 6A -0.648714 7A -0.461473 8A -0.249144 9A -0.200611 10A -0.191025 11A -0.173279 12A -0.139317 13A -0.119808 14A -0.015541 15A 0.002731 16A 0.012392 Virtual: 17A 0.098514 18A 0.119859 19A 0.120864 20A 0.145116 21A 0.177201 22A 0.182235 23A 0.188199 24A 0.193209 25A 0.198228 26A 0.199316 27A 0.205602 28A 0.244718 29A 0.246215 30A 0.253195 31A 0.282774 32A 0.286505 33A 0.288249 34A 0.307432 35A 0.318852 36A 0.336079 37A 0.340418 38A 0.349457 39A 0.362567 40A 0.383682 41A 0.391261 42A 0.396007 43A 0.406033 44A 0.421588 45A 0.431735 46A 0.436833 47A 0.444719 48A 0.449786 49A 0.463675 50A 0.477790 51A 0.500014 52A 0.505067 53A 0.510423 54A 0.539842 55A 0.552360 56A 0.567459 57A 0.569680 58A 0.595836 59A 0.601781 60A 0.628725 61A 0.649475 62A 0.658563 63A 0.728741 64A 0.731575 65A 0.745438 66A 0.763384 67A 0.777104 68A 0.799180 69A 0.810085 70A 0.821214 71A 0.839543 72A 0.846015 73A 0.868220 74A 0.876217 75A 0.892580 76A 0.896850 77A 0.910300 78A 0.923233 79A 0.938326 80A 0.940311 81A 0.960570 82A 0.977744 83A 0.983765 84A 1.005779 85A 1.029094 86A 1.041103 87A 1.045203 88A 1.062865 89A 1.073961 90A 1.095368 91A 1.104582 92A 1.115681 93A 1.130535 94A 1.152707 95A 1.186333 96A 1.221391 97A 1.231041 98A 1.246744 99A 1.255431 100A 1.263322 101A 1.290911 102A 1.332519 103A 1.378562 104A 1.384823 105A 1.390979 106A 1.410303 107A 1.442723 108A 1.458834 109A 1.492500 110A 1.497484 111A 1.520350 112A 1.549671 113A 1.566376 114A 1.580061 115A 1.584377 116A 1.607073 117A 1.628970 118A 1.655172 119A 1.679368 120A 1.695221 121A 1.744764 122A 1.746815 123A 1.767613 124A 1.793789 125A 1.815728 126A 1.853797 127A 1.888470 128A 1.915917 129A 1.940293 130A 1.987249 131A 2.025110 132A 2.049884 133A 2.106496 134A 2.109845 135A 2.142815 136A 2.180902 137A 2.192777 138A 2.219251 139A 2.269716 140A 2.326453 141A 2.329417 142A 2.343897 143A 2.388557 144A 2.408171 145A 2.429999 146A 2.438006 147A 2.479094 148A 2.493153 149A 2.569159 150A 2.594273 151A 2.622964 152A 2.632649 153A 2.639132 154A 2.700413 155A 2.769633 156A 2.816274 157A 2.818719 158A 2.842297 159A 2.866480 160A 2.896394 161A 2.961695 162A 2.983143 163A 3.106505 164A 3.200198 165A 3.214371 166A 3.239930 167A 3.293356 168A 3.309363 169A 3.337339 170A 3.372433 171A 3.398762 172A 3.425805 173A 3.446494 174A 3.528126 175A 3.534833 176A 3.596000 177A 3.620916 178A 3.653284 179A 3.688903 180A 3.723130 181A 3.726603 182A 3.804388 183A 3.818268 184A 3.854070 185A 3.865283 186A 3.878461 187A 3.903401 188A 3.932385 189A 4.015657 190A 4.037295 191A 4.076810 192A 4.106670 193A 4.162300 194A 4.236998 195A 4.265810 196A 4.298176 197A 4.342020 198A 4.392708 199A 4.468270 200A 4.510670 201A 4.536073 202A 4.560989 203A 4.576325 204A 4.680913 205A 4.697882 206A 4.740101 207A 4.762366 208A 4.885557 209A 4.899471 210A 4.930592 211A 5.028878 212A 5.060579 213A 5.117128 214A 5.280947 215A 5.308782 216A 5.360717 217A 5.386739 218A 5.491259 219A 5.670577 220A 5.765747 221A 5.800600 222A 5.828360 223A 5.964258 224A 6.291801 225A 6.303749 226A 6.318861 227A 6.344668 228A 6.395833 229A 6.411786 230A 6.512549 231A 6.532927 232A 6.550732 233A 6.637806 234A 6.683949 235A 6.748390 236A 6.807559 237A 6.848420 238A 6.892088 239A 6.905116 240A 6.930683 241A 7.082854 242A 7.133376 243A 7.182608 244A 7.234133 245A 7.257173 246A 7.367757 247A 7.406643 248A 7.477906 249A 7.551842 250A 13.411852 251A 13.993159 252A 15.725475 253A 17.289713 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714896606497 => Energetics <= Nuclear Repulsion Energy = 110.9846070808438583 One-Electron Energy = -539.1852116844431748 Two-Electron Energy = 228.8920503659585393 DFT Exchange-Correlation Energy = -29.0549438584241635 Empirical Dispersion Energy = -0.0036508700000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671489660649740 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5971 Y: -2.2503 Z: -4.5682 Electronic Dipole Moment: (a.u.) X: -0.4702 Y: 1.7276 Z: 3.5477 Dipole Moment: (a.u.) X: 0.1269 Y: -0.5227 Z: -1.0205 Total: 1.1536 Dipole Moment: (Debye) X: 0.3225 Y: -1.3285 Z: -2.5939 Total: 2.9321 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:36:49 2022 Module time: user time = 62.26 seconds = 1.04 minutes system time = 0.53 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 1014.71 seconds = 16.91 minutes system time = 9.43 seconds = 0.16 minutes total time = 495 seconds = 8.25 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:36:49 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161097998952 -0.651089146456 -1.277732877243 12.000000000000 C -0.014591769700 0.048094287444 0.112287554478 12.000000000000 H 0.155600561042 0.121502497684 -2.064698793271 1.007825032070 H -0.652698908035 -1.360907462937 -1.481377203821 1.007825032070 H 1.134807189219 -1.164104521397 -1.332906532870 1.007825032070 Nuclear repulsion = 110.984607080843858 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4943 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000152186902 0.000098067815 0.000129650775 2 -0.000281266585 -0.000013374491 0.000117686059 3 -0.001338409827 -0.000011972949 0.000085471035 4 0.000234741067 -0.000087038133 -0.000268203565 5 0.000114298845 0.000061859156 -0.000049254146 6 0.000537089199 0.000238943139 0.000045605852 7 0.000587988180 -0.000330741663 -0.000088885300 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:36:56 2022 Module time: user time = 18.25 seconds = 0.30 minutes system time = 0.20 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1033.11 seconds = 17.22 minutes system time = 9.64 seconds = 0.16 minutes total time = 502 seconds = 8.37 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 14 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161939564961 -0.651124132497 -1.277803083937 12.000000000000 C -0.014843901927 0.048144189955 0.112387535595 12.000000000000 H 0.153320516587 0.121474485607 -2.064759025651 1.007825032070 H -0.655188636271 -1.360521516762 -1.480676669742 1.007825032070 H 1.132558674846 -1.164640063354 -1.333901353516 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32985 C = 0.18157 [cm^-1] Rotational constants: A = 11256.76351 B = 9888.52763 C = 5443.39563 [MHz] Nuclear repulsion = 110.984101282585257 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4951 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6537183335E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.56566350604888 -2.32566e+02 3.55345e-02 @DF-RKS iter 1: -228.24405530000601 4.32161e+00 6.39760e-03 @DF-RKS iter 2: -227.72445523418145 5.19600e-01 1.43160e-02 DIIS @DF-RKS iter 3: -228.29379249594055 -5.69337e-01 4.81727e-03 DIIS @DF-RKS iter 4: -228.35817008741049 -6.43776e-02 1.68586e-03 DIIS @DF-RKS iter 5: -228.36543402298187 -7.26394e-03 7.82241e-04 DIIS @DF-RKS iter 6: -228.36704086467776 -1.60684e-03 1.69210e-04 DIIS @DF-RKS iter 7: -228.36714723257344 -1.06368e-04 2.06826e-05 DIIS @DF-RKS iter 8: -228.36714897396106 -1.74139e-06 5.29181e-06 DIIS @DF-RKS iter 9: -228.36714906800194 -9.40409e-08 2.00005e-06 DIIS @DF-RKS iter 10: -228.36714908322244 -1.52205e-08 4.27235e-07 DIIS @DF-RKS iter 11: -228.36714908394831 -7.25862e-10 3.61817e-08 DIIS @DF-RKS iter 12: -228.36714908395271 -4.40536e-12 1.15346e-08 DIIS @DF-RKS iter 13: -228.36714908395348 -7.67386e-13 2.44080e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497841 2A -18.496931 3A -9.766746 4A -9.703287 5A -0.728668 6A -0.648754 7A -0.461443 8A -0.249087 9A -0.200734 10A -0.190898 11A -0.173273 12A -0.139311 13A -0.119896 14A -0.015558 15A 0.002749 16A 0.012373 Virtual: 17A 0.098523 18A 0.119862 19A 0.120874 20A 0.145116 21A 0.177193 22A 0.182233 23A 0.188195 24A 0.193217 25A 0.198253 26A 0.199295 27A 0.205680 28A 0.244720 29A 0.246169 30A 0.253198 31A 0.282691 32A 0.286592 33A 0.288270 34A 0.307424 35A 0.318879 36A 0.336082 37A 0.340385 38A 0.349475 39A 0.362620 40A 0.383588 41A 0.391301 42A 0.396060 43A 0.406040 44A 0.421609 45A 0.431719 46A 0.436795 47A 0.444862 48A 0.449932 49A 0.463458 50A 0.477776 51A 0.499959 52A 0.505080 53A 0.510399 54A 0.540038 55A 0.552354 56A 0.567471 57A 0.569665 58A 0.595871 59A 0.601723 60A 0.628682 61A 0.649560 62A 0.658474 63A 0.728788 64A 0.731598 65A 0.745485 66A 0.763380 67A 0.776977 68A 0.799184 69A 0.810067 70A 0.821254 71A 0.839548 72A 0.846091 73A 0.868233 74A 0.876125 75A 0.892568 76A 0.896831 77A 0.910236 78A 0.923021 79A 0.938355 80A 0.940757 81A 0.960671 82A 0.977651 83A 0.983699 84A 1.005911 85A 1.029435 86A 1.041167 87A 1.045030 88A 1.062901 89A 1.073961 90A 1.095263 91A 1.104404 92A 1.115639 93A 1.130709 94A 1.152687 95A 1.186285 96A 1.221268 97A 1.231019 98A 1.246697 99A 1.255581 100A 1.263308 101A 1.290847 102A 1.332613 103A 1.378474 104A 1.384946 105A 1.390979 106A 1.410291 107A 1.442744 108A 1.458960 109A 1.492822 110A 1.497188 111A 1.520409 112A 1.549490 113A 1.566747 114A 1.579870 115A 1.584409 116A 1.606899 117A 1.629022 118A 1.655181 119A 1.679254 120A 1.695032 121A 1.744789 122A 1.747377 123A 1.767356 124A 1.793884 125A 1.815480 126A 1.854101 127A 1.888808 128A 1.916075 129A 1.940047 130A 1.987479 131A 2.024354 132A 2.050335 133A 2.106635 134A 2.109846 135A 2.143049 136A 2.180894 137A 2.192960 138A 2.219352 139A 2.269439 140A 2.326301 141A 2.329475 142A 2.343813 143A 2.388442 144A 2.408309 145A 2.429749 146A 2.438160 147A 2.478854 148A 2.493169 149A 2.568448 150A 2.594525 151A 2.622661 152A 2.632725 153A 2.639029 154A 2.700778 155A 2.768721 156A 2.816741 157A 2.818487 158A 2.842313 159A 2.866612 160A 2.896256 161A 2.962445 162A 2.982225 163A 3.106645 164A 3.200223 165A 3.213704 166A 3.240010 167A 3.293607 168A 3.309212 169A 3.337606 170A 3.372458 171A 3.398738 172A 3.425936 173A 3.446638 174A 3.527901 175A 3.534762 176A 3.595084 177A 3.621660 178A 3.653530 179A 3.689331 180A 3.723633 181A 3.726858 182A 3.804233 183A 3.818364 184A 3.853865 185A 3.865443 186A 3.878484 187A 3.903528 188A 3.932722 189A 4.015344 190A 4.037412 191A 4.077357 192A 4.105992 193A 4.162506 194A 4.237024 195A 4.266149 196A 4.298486 197A 4.341061 198A 4.392554 199A 4.468121 200A 4.511200 201A 4.534998 202A 4.561599 203A 4.576729 204A 4.681507 205A 4.697464 206A 4.740277 207A 4.762769 208A 4.886344 209A 4.900817 210A 4.929309 211A 5.030177 212A 5.060540 213A 5.116130 214A 5.281686 215A 5.309002 216A 5.361668 217A 5.386409 218A 5.490415 219A 5.671089 220A 5.765536 221A 5.801767 222A 5.827125 223A 5.964396 224A 6.291748 225A 6.303598 226A 6.318704 227A 6.344110 228A 6.396449 229A 6.411720 230A 6.512565 231A 6.532848 232A 6.550720 233A 6.637791 234A 6.683942 235A 6.748422 236A 6.807566 237A 6.848404 238A 6.891931 239A 6.905251 240A 6.930719 241A 7.082759 242A 7.133611 243A 7.182572 244A 7.234127 245A 7.257198 246A 7.367587 247A 7.406846 248A 7.477933 249A 7.551711 250A 13.413207 251A 13.994196 252A 15.726310 253A 17.290922 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714908395348 => Energetics <= Nuclear Repulsion Energy = 110.9841012825852573 One-Electron Energy = -539.1840430268783848 Two-Electron Energy = 228.8914962367176145 DFT Exchange-Correlation Energy = -29.0550526763779402 Empirical Dispersion Energy = -0.0036509000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671490839534783 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5905 Y: -2.2505 Z: -4.5686 Electronic Dipole Moment: (a.u.) X: -0.4635 Y: 1.7279 Z: 3.5488 Dipole Moment: (a.u.) X: 0.1270 Y: -0.5226 Z: -1.0198 Total: 1.1529 Dipole Moment: (Debye) X: 0.3228 Y: -1.3283 Z: -2.5920 Total: 2.9304 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:37:29 2022 Module time: user time = 63.44 seconds = 1.06 minutes system time = 0.53 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 1096.68 seconds = 18.28 minutes system time = 10.18 seconds = 0.17 minutes total time = 535 seconds = 8.92 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:37:29 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161939564961 -0.651124132497 -1.277803083937 12.000000000000 C -0.014843901927 0.048144189955 0.112387535595 12.000000000000 H 0.153320516587 0.121474485607 -2.064759025651 1.007825032070 H -0.655188636271 -1.360521516762 -1.480676669742 1.007825032070 H 1.132558674846 -1.164640063354 -1.333901353516 1.007825032070 Nuclear repulsion = 110.984101282585257 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4951 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000234274621 0.000104319564 0.000104067487 2 -0.000120939497 -0.000020436156 0.000081845539 3 0.001313593707 0.000072812827 0.000179922851 4 -0.000240596618 -0.000078985499 -0.000163343252 5 -0.000088045106 0.000064040287 -0.000064642389 6 -0.000424978515 -0.000388825227 -0.000138443001 7 -0.000666603964 0.000202872700 -0.000027477134 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:37:36 2022 Module time: user time = 18.34 seconds = 0.31 minutes system time = 0.23 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1115.17 seconds = 18.59 minutes system time = 10.42 seconds = 0.17 minutes total time = 542 seconds = 9.03 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 15 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651559190407 -1.277898382430 12.000000000000 C -0.014735434265 0.048320795475 0.112517530503 12.000000000000 H 0.154480508661 0.122677793530 -2.064512716619 1.007825032070 H -0.653841344058 -1.359838292270 -1.481491612856 1.007825032070 H 1.133770075835 -1.163449247433 -1.333745843704 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32981 C = 0.18156 [cm^-1] Rotational constants: A = 11256.68520 B = 9887.30650 C = 5443.01305 [MHz] Nuclear repulsion = 110.982997375279879 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4946 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6563128211E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.63324783516552 -2.32633e+02 3.57389e-02 @DF-RKS iter 1: -228.26278040100107 4.37047e+00 6.08879e-03 @DF-RKS iter 2: -228.06077189362580 2.02009e-01 9.61104e-03 DIIS @DF-RKS iter 3: -228.30847137659541 -2.47699e-01 4.36775e-03 DIIS @DF-RKS iter 4: -228.35871161409480 -5.02402e-02 1.60568e-03 DIIS @DF-RKS iter 5: -228.36688768150771 -8.17607e-03 2.98682e-04 DIIS @DF-RKS iter 6: -228.36703786280481 -1.50181e-04 1.88195e-04 DIIS @DF-RKS iter 7: -228.36714757175483 -1.09709e-04 2.35505e-05 DIIS @DF-RKS iter 8: -228.36714932891337 -1.75716e-06 8.10742e-06 DIIS @DF-RKS iter 9: -228.36714959234931 -2.63436e-07 1.97425e-06 DIIS @DF-RKS iter 10: -228.36714960667655 -1.43272e-08 2.89803e-07 DIIS @DF-RKS iter 11: -228.36714960702949 -3.52941e-10 4.72850e-08 DIIS @DF-RKS iter 12: -228.36714960703804 -8.55493e-12 1.12160e-08 DIIS @DF-RKS iter 13: -228.36714960703898 -9.37916e-13 2.36101e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497828 2A -18.496969 3A -9.766757 4A -9.703243 5A -0.728702 6A -0.648808 7A -0.461403 8A -0.249023 9A -0.200520 10A -0.191147 11A -0.173268 12A -0.139408 13A -0.119851 14A -0.015580 15A 0.002765 16A 0.012329 Virtual: 17A 0.098526 18A 0.119877 19A 0.120854 20A 0.145116 21A 0.177185 22A 0.182230 23A 0.188192 24A 0.193205 25A 0.198239 26A 0.199346 27A 0.205691 28A 0.244710 29A 0.246265 30A 0.253178 31A 0.282741 32A 0.286558 33A 0.288255 34A 0.307354 35A 0.318858 36A 0.336087 37A 0.340396 38A 0.349570 39A 0.362616 40A 0.383605 41A 0.391329 42A 0.395975 43A 0.406029 44A 0.421600 45A 0.431719 46A 0.436881 47A 0.444871 48A 0.449878 49A 0.463479 50A 0.477793 51A 0.499871 52A 0.505082 53A 0.510449 54A 0.539967 55A 0.552359 56A 0.567458 57A 0.569711 58A 0.595869 59A 0.601693 60A 0.628708 61A 0.649575 62A 0.658247 63A 0.728776 64A 0.731575 65A 0.745471 66A 0.763388 67A 0.777088 68A 0.799175 69A 0.810085 70A 0.821244 71A 0.839545 72A 0.846097 73A 0.868279 74A 0.876187 75A 0.892572 76A 0.896844 77A 0.910308 78A 0.923217 79A 0.938412 80A 0.940630 81A 0.960484 82A 0.977649 83A 0.983653 84A 1.005822 85A 1.029262 86A 1.041109 87A 1.045037 88A 1.062841 89A 1.074028 90A 1.095168 91A 1.104516 92A 1.115785 93A 1.130686 94A 1.152741 95A 1.186333 96A 1.221381 97A 1.231089 98A 1.246712 99A 1.255482 100A 1.263249 101A 1.290901 102A 1.332596 103A 1.378563 104A 1.384875 105A 1.390819 106A 1.410306 107A 1.442735 108A 1.458929 109A 1.492707 110A 1.497455 111A 1.520435 112A 1.549590 113A 1.566581 114A 1.580002 115A 1.584385 116A 1.606976 117A 1.629011 118A 1.655004 119A 1.679323 120A 1.694940 121A 1.744589 122A 1.747184 123A 1.767570 124A 1.793982 125A 1.815496 126A 1.854076 127A 1.888903 128A 1.915955 129A 1.940126 130A 1.987364 131A 2.024227 132A 2.050280 133A 2.106829 134A 2.109820 135A 2.143117 136A 2.180807 137A 2.192749 138A 2.219321 139A 2.269548 140A 2.326201 141A 2.329315 142A 2.343829 143A 2.388565 144A 2.408211 145A 2.429814 146A 2.438103 147A 2.478993 148A 2.493149 149A 2.568911 150A 2.594293 151A 2.622733 152A 2.632595 153A 2.638772 154A 2.700759 155A 2.769020 156A 2.816626 157A 2.818265 158A 2.842435 159A 2.866474 160A 2.896691 161A 2.961660 162A 2.982617 163A 3.106430 164A 3.200613 165A 3.214244 166A 3.239953 167A 3.293508 168A 3.309016 169A 3.337625 170A 3.372501 171A 3.398613 172A 3.426133 173A 3.446820 174A 3.527962 175A 3.534422 176A 3.595818 177A 3.621647 178A 3.653218 179A 3.688826 180A 3.723699 181A 3.726910 182A 3.804519 183A 3.818874 184A 3.853858 185A 3.865237 186A 3.878407 187A 3.903288 188A 3.932470 189A 4.014827 190A 4.037373 191A 4.077079 192A 4.106469 193A 4.162583 194A 4.237081 195A 4.266397 196A 4.298215 197A 4.341739 198A 4.392916 199A 4.468288 200A 4.511717 201A 4.535438 202A 4.561152 203A 4.576755 204A 4.681333 205A 4.697944 206A 4.740498 207A 4.761934 208A 4.885795 209A 4.900672 210A 4.930275 211A 5.028267 212A 5.061595 213A 5.117131 214A 5.282163 215A 5.308679 216A 5.361350 217A 5.386078 218A 5.491880 219A 5.671374 220A 5.765368 221A 5.801353 222A 5.828352 223A 5.964533 224A 6.291723 225A 6.303702 226A 6.318799 227A 6.344291 228A 6.395722 229A 6.411856 230A 6.512520 231A 6.532861 232A 6.550767 233A 6.637824 234A 6.683963 235A 6.748439 236A 6.807645 237A 6.848373 238A 6.892054 239A 6.905274 240A 6.930692 241A 7.082799 242A 7.133462 243A 7.182514 244A 7.234153 245A 7.257226 246A 7.367597 247A 7.406804 248A 7.478286 249A 7.551677 250A 13.414342 251A 13.993510 252A 15.728212 253A 17.288674 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714960703898 => Energetics <= Nuclear Repulsion Energy = 110.9829973752798793 One-Electron Energy = -539.1815704874107951 Two-Electron Energy = 228.8901998494304166 DFT Exchange-Correlation Energy = -29.0551253943384644 Empirical Dispersion Energy = -0.0036509500000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671496070389821 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5940 Y: -2.2476 Z: -4.5689 Electronic Dipole Moment: (a.u.) X: -0.4671 Y: 1.7250 Z: 3.5498 Dipole Moment: (a.u.) X: 0.1269 Y: -0.5226 Z: -1.0191 Total: 1.1523 Dipole Moment: (Debye) X: 0.3226 Y: -1.3283 Z: -2.5903 Total: 2.9289 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:38:08 2022 Module time: user time = 62.34 seconds = 1.04 minutes system time = 0.51 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 1177.64 seconds = 19.63 minutes system time = 10.94 seconds = 0.18 minutes total time = 574 seconds = 9.57 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:38:08 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651559190407 -1.277898382430 12.000000000000 C -0.014735434265 0.048320795475 0.112517530503 12.000000000000 H 0.154480508661 0.122677793530 -2.064512716619 1.007825032070 H -0.653841344058 -1.359838292270 -1.481491612856 1.007825032070 H 1.133770075835 -1.163449247433 -1.333745843704 1.007825032070 Nuclear repulsion = 110.982997375279879 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4946 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000129478147 0.000029531722 0.000071518802 2 -0.000142802660 -0.000055754585 0.000055479936 3 -0.000104288712 -0.001087093980 0.000257352307 4 0.000001075504 0.000161663885 -0.000026225351 5 0.000019515626 0.000454101564 -0.000373757498 6 0.000367041006 0.000294793185 0.000029737994 7 -0.000263238168 0.000158741264 -0.000041905955 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:38:15 2022 Module time: user time = 17.91 seconds = 0.30 minutes system time = 0.17 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1195.68 seconds = 19.93 minutes system time = 11.12 seconds = 0.19 minutes total time = 581 seconds = 9.68 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 16 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.650654088546 -1.277637578750 12.000000000000 C -0.014700237362 0.047917681924 0.112157559571 12.000000000000 H 0.154440568969 0.120299189761 -2.064945102304 1.007825032070 H -0.654046200249 -1.361590687429 -1.480562260707 1.007825032070 H 1.133595788230 -1.165295337318 -1.333062042683 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32992 C = 0.18159 [cm^-1] Rotational constants: A = 11256.75693 B = 9890.75775 C = 5444.05977 [MHz] Nuclear repulsion = 110.985712179852442 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6517299344E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.57893647602182 -2.32579e+02 3.65276e-02 @DF-RKS iter 1: -228.23192245829947 4.34701e+00 6.56204e-03 @DF-RKS iter 2: -227.86599138115236 3.65931e-01 1.28101e-02 DIIS @DF-RKS iter 3: -228.30611527055544 -4.40124e-01 4.45308e-03 DIIS @DF-RKS iter 4: -228.35175552179606 -4.56403e-02 2.23943e-03 DIIS @DF-RKS iter 5: -228.36510283349568 -1.33473e-02 8.44074e-04 DIIS @DF-RKS iter 6: -228.36706193083043 -1.95910e-03 1.50383e-04 DIIS @DF-RKS iter 7: -228.36714760930371 -8.56785e-05 1.94950e-05 DIIS @DF-RKS iter 8: -228.36714894994824 -1.34064e-06 6.50935e-06 DIIS @DF-RKS iter 9: -228.36714909477988 -1.44832e-07 2.57473e-06 DIIS @DF-RKS iter 10: -228.36714911986928 -2.50894e-08 4.04442e-07 DIIS @DF-RKS iter 11: -228.36714912052196 -6.52676e-10 5.69734e-08 DIIS @DF-RKS iter 12: -228.36714912053563 -1.36708e-11 1.52421e-08 DIIS @DF-RKS iter 13: -228.36714912053560 2.84217e-14 2.17832e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497805 2A -18.496921 3A -9.766733 4A -9.703385 5A -0.728606 6A -0.648661 7A -0.461513 8A -0.249208 9A -0.200818 10A -0.190784 11A -0.173283 12A -0.139219 13A -0.119854 14A -0.015519 15A 0.002715 16A 0.012436 Virtual: 17A 0.098511 18A 0.119844 19A 0.120883 20A 0.145116 21A 0.177209 22A 0.182239 23A 0.188202 24A 0.193221 25A 0.198243 26A 0.199264 27A 0.205592 28A 0.244729 29A 0.246119 30A 0.253215 31A 0.282723 32A 0.286540 33A 0.288264 34A 0.307502 35A 0.318873 36A 0.336074 37A 0.340407 38A 0.349363 39A 0.362571 40A 0.383664 41A 0.391234 42A 0.396093 43A 0.406044 44A 0.421597 45A 0.431734 46A 0.436752 47A 0.444706 48A 0.449839 49A 0.463656 50A 0.477773 51A 0.500103 52A 0.505064 53A 0.510375 54A 0.539912 55A 0.552356 56A 0.567472 57A 0.569634 58A 0.595838 59A 0.601811 60A 0.628699 61A 0.649460 62A 0.658788 63A 0.728753 64A 0.731598 65A 0.745452 66A 0.763378 67A 0.776992 68A 0.799188 69A 0.810068 70A 0.821224 71A 0.839545 72A 0.846009 73A 0.868175 74A 0.876155 75A 0.892576 76A 0.896836 77A 0.910233 78A 0.923032 79A 0.938267 80A 0.940441 81A 0.960753 82A 0.977746 83A 0.983811 84A 1.005870 85A 1.029269 86A 1.041158 87A 1.045194 88A 1.062927 89A 1.073893 90A 1.095467 91A 1.104471 92A 1.115535 93A 1.130558 94A 1.152654 95A 1.186285 96A 1.221278 97A 1.230972 98A 1.246730 99A 1.255531 100A 1.263379 101A 1.290858 102A 1.332535 103A 1.378472 104A 1.384894 105A 1.391139 106A 1.410289 107A 1.442732 108A 1.458866 109A 1.492616 110A 1.497217 111A 1.520324 112A 1.549570 113A 1.566544 114A 1.579928 115A 1.584400 116A 1.606996 117A 1.628985 118A 1.655342 119A 1.679300 120A 1.695316 121A 1.744960 122A 1.747012 123A 1.767400 124A 1.793682 125A 1.815722 126A 1.853825 127A 1.888370 128A 1.916039 129A 1.940214 130A 1.987366 131A 2.025230 132A 2.049944 133A 2.106310 134A 2.109871 135A 2.142744 136A 2.180987 137A 2.192988 138A 2.219286 139A 2.269611 140A 2.326550 141A 2.329583 142A 2.343883 143A 2.388433 144A 2.408267 145A 2.429936 146A 2.438062 147A 2.478956 148A 2.493173 149A 2.568696 150A 2.594503 151A 2.622884 152A 2.632773 153A 2.639398 154A 2.700432 155A 2.769331 156A 2.816468 157A 2.818862 158A 2.842189 159A 2.866622 160A 2.895949 161A 2.962460 162A 2.982757 163A 3.106718 164A 3.199804 165A 3.213836 166A 3.239979 167A 3.293451 168A 3.309562 169A 3.337320 170A 3.372387 171A 3.398889 172A 3.425608 173A 3.446311 174A 3.528061 175A 3.535174 176A 3.595267 177A 3.620937 178A 3.653583 179A 3.689414 180A 3.723476 181A 3.726143 182A 3.804104 183A 3.817764 184A 3.854079 185A 3.865491 186A 3.878539 187A 3.903639 188A 3.932633 189A 4.016174 190A 4.037335 191A 4.077089 192A 4.106193 193A 4.162220 194A 4.236940 195A 4.265565 196A 4.298446 197A 4.341344 198A 4.392340 199A 4.468078 200A 4.510180 201A 4.535651 202A 4.561436 203A 4.576286 204A 4.681087 205A 4.697405 206A 4.739875 207A 4.763196 208A 4.886019 209A 4.899729 210A 4.929604 211A 5.030890 212A 5.059429 213A 5.116127 214A 5.280450 215A 5.309117 216A 5.361039 217A 5.387060 218A 5.489794 219A 5.670281 220A 5.765915 221A 5.801103 222A 5.827038 223A 5.964119 224A 6.291826 225A 6.303647 226A 6.318767 227A 6.344486 228A 6.396548 229A 6.411663 230A 6.512594 231A 6.532914 232A 6.550686 233A 6.637773 234A 6.683928 235A 6.748373 236A 6.807480 237A 6.848451 238A 6.891966 239A 6.905093 240A 6.930710 241A 7.082813 242A 7.133527 243A 7.182666 244A 7.234106 245A 7.257145 246A 7.367747 247A 7.406685 248A 7.477553 249A 7.551876 250A 13.410720 251A 13.993843 252A 15.723569 253A 17.291966 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714912053560 => Energetics <= Nuclear Repulsion Energy = 110.9857121798524417 One-Electron Energy = -539.1876887362661819 Two-Electron Energy = 228.8933494609871673 DFT Exchange-Correlation Energy = -29.0548711951090404 Empirical Dispersion Energy = -0.0036508300000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671491205356006 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5936 Y: -2.2532 Z: -4.5678 Electronic Dipole Moment: (a.u.) X: -0.4666 Y: 1.7305 Z: 3.5466 Dipole Moment: (a.u.) X: 0.1270 Y: -0.5227 Z: -1.0212 Total: 1.1542 Dipole Moment: (Debye) X: 0.3228 Y: -1.3285 Z: -2.5956 Total: 2.9336 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:38:47 2022 Module time: user time = 62.08 seconds = 1.03 minutes system time = 0.46 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 1257.88 seconds = 20.96 minutes system time = 11.58 seconds = 0.19 minutes total time = 613 seconds = 10.22 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:38:47 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.650654088546 -1.277637578750 12.000000000000 C -0.014700237362 0.047917681924 0.112157559571 12.000000000000 H 0.154440568969 0.120299189761 -2.064945102304 1.007825032070 H -0.654046200249 -1.361590687429 -1.480562260707 1.007825032070 H 1.133595788230 -1.165295337318 -1.333062042683 1.007825032070 Nuclear repulsion = 110.985712179852442 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000256870487 0.000172903990 0.000162182444 2 -0.000259551466 0.000021983389 0.000144100076 3 0.000075145865 0.001155287346 0.000006596884 4 -0.000006526995 -0.000328247615 -0.000405862814 5 0.000006926410 -0.000329799765 0.000262701507 6 -0.000254271716 -0.000446505522 -0.000122791378 7 0.000187959248 -0.000290065851 -0.000075127800 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:38:54 2022 Module time: user time = 18.04 seconds = 0.30 minutes system time = 0.20 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1276.06 seconds = 21.27 minutes system time = 11.78 seconds = 0.20 minutes total time = 620 seconds = 10.33 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 17 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.278291387523 12.000000000000 C -0.014744596227 0.048227274486 0.112699363664 12.000000000000 H 0.154595583306 0.120923897491 -2.064377185365 1.007825032070 H -0.653846077545 -1.361101889720 -1.480276988763 1.007825032070 H 1.133768824597 -1.164706661950 -1.332581611033 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32978 C = 0.18155 [cm^-1] Rotational constants: A = 11256.72954 B = 9886.50757 C = 5442.76728 [MHz] Nuclear repulsion = 110.982721831221980 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4944 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6567480501E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.61403727027681 -2.32614e+02 3.61220e-02 @DF-RKS iter 1: -228.26892264731478 4.34511e+00 6.04673e-03 @DF-RKS iter 2: -228.12666965169637 1.42253e-01 8.49137e-03 DIIS @DF-RKS iter 3: -228.32849985070652 -2.01830e-01 3.52060e-03 DIIS @DF-RKS iter 4: -228.35656489811481 -2.80650e-02 1.81073e-03 DIIS @DF-RKS iter 5: -228.36706451872570 -1.04996e-02 1.54268e-04 DIIS @DF-RKS iter 6: -228.36712908915894 -6.45704e-05 8.37178e-05 DIIS @DF-RKS iter 7: -228.36714663785696 -1.75487e-05 3.35887e-05 DIIS @DF-RKS iter 8: -228.36714996255901 -3.32470e-06 7.18597e-06 DIIS @DF-RKS iter 9: -228.36715017843161 -2.15873e-07 1.87639e-06 DIIS @DF-RKS iter 10: -228.36715019075129 -1.23197e-08 2.50145e-07 DIIS @DF-RKS iter 11: -228.36715019100777 -2.56478e-10 4.86386e-08 DIIS @DF-RKS iter 12: -228.36715019101626 -8.49809e-12 1.06362e-08 DIIS @DF-RKS iter 13: -228.36715019101695 -6.82121e-13 2.10004e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497846 2A -18.496975 3A -9.766756 4A -9.703182 5A -0.728726 6A -0.648843 7A -0.461378 8A -0.248966 9A -0.200765 10A -0.190888 11A -0.173261 12A -0.139371 13A -0.119977 14A -0.015600 15A 0.002781 16A 0.012320 Virtual: 17A 0.098536 18A 0.119864 19A 0.120886 20A 0.145116 21A 0.177185 22A 0.182231 23A 0.188188 24A 0.193261 25A 0.198293 26A 0.199282 27A 0.205708 28A 0.244705 29A 0.246201 30A 0.253202 31A 0.282728 32A 0.286543 33A 0.288238 34A 0.307403 35A 0.318860 36A 0.336078 37A 0.340400 38A 0.349520 39A 0.362704 40A 0.383626 41A 0.391256 42A 0.396077 43A 0.405991 44A 0.421619 45A 0.431782 46A 0.436814 47A 0.444836 48A 0.449874 49A 0.463711 50A 0.477754 51A 0.499828 52A 0.505039 53A 0.510405 54A 0.539861 55A 0.552161 56A 0.567642 57A 0.569685 58A 0.595857 59A 0.601710 60A 0.628597 61A 0.649627 62A 0.658517 63A 0.728745 64A 0.731488 65A 0.745529 66A 0.763482 67A 0.777119 68A 0.799151 69A 0.810000 70A 0.821274 71A 0.839649 72A 0.846114 73A 0.868216 74A 0.876145 75A 0.892588 76A 0.896852 77A 0.910332 78A 0.923128 79A 0.938331 80A 0.940413 81A 0.960604 82A 0.977695 83A 0.983716 84A 1.005860 85A 1.029261 86A 1.041211 87A 1.045204 88A 1.062889 89A 1.073938 90A 1.095240 91A 1.104501 92A 1.115663 93A 1.130793 94A 1.152704 95A 1.186301 96A 1.221388 97A 1.231079 98A 1.246703 99A 1.255657 100A 1.263263 101A 1.290901 102A 1.332646 103A 1.378439 104A 1.384892 105A 1.391050 106A 1.410314 107A 1.442744 108A 1.459073 109A 1.492650 110A 1.497401 111A 1.520677 112A 1.549604 113A 1.566464 114A 1.579935 115A 1.584280 116A 1.607025 117A 1.629032 118A 1.655240 119A 1.679252 120A 1.694902 121A 1.744694 122A 1.747020 123A 1.767573 124A 1.793743 125A 1.815941 126A 1.853919 127A 1.888326 128A 1.915674 129A 1.940135 130A 1.987289 131A 2.025268 132A 2.049946 133A 2.106598 134A 2.110151 135A 2.142918 136A 2.181030 137A 2.192883 138A 2.219255 139A 2.269415 140A 2.325931 141A 2.329217 142A 2.343813 143A 2.388692 144A 2.408243 145A 2.429702 146A 2.438161 147A 2.478738 148A 2.493094 149A 2.568824 150A 2.594216 151A 2.622849 152A 2.632347 153A 2.638918 154A 2.700362 155A 2.769198 156A 2.816441 157A 2.818500 158A 2.842420 159A 2.866537 160A 2.896199 161A 2.962218 162A 2.982711 163A 3.106472 164A 3.200049 165A 3.214280 166A 3.240067 167A 3.293873 168A 3.309014 169A 3.337573 170A 3.372519 171A 3.398816 172A 3.426060 173A 3.446557 174A 3.528299 175A 3.534540 176A 3.595630 177A 3.621362 178A 3.653376 179A 3.689743 180A 3.723690 181A 3.726684 182A 3.804347 183A 3.818388 184A 3.853975 185A 3.865312 186A 3.878613 187A 3.903177 188A 3.932517 189A 4.015529 190A 4.037313 191A 4.077014 192A 4.106094 193A 4.162498 194A 4.237095 195A 4.266512 196A 4.298221 197A 4.341490 198A 4.392740 199A 4.468000 200A 4.510788 201A 4.536138 202A 4.561932 203A 4.576564 204A 4.681495 205A 4.698241 206A 4.740738 207A 4.763054 208A 4.886437 209A 4.900269 210A 4.930288 211A 5.030615 212A 5.060108 213A 5.116324 214A 5.283581 215A 5.309642 216A 5.361310 217A 5.387005 218A 5.489677 219A 5.672176 220A 5.764922 221A 5.801248 222A 5.827583 223A 5.964439 224A 6.291744 225A 6.303722 226A 6.318632 227A 6.344545 228A 6.396204 229A 6.411581 230A 6.512453 231A 6.532949 232A 6.550781 233A 6.637787 234A 6.683937 235A 6.748495 236A 6.807671 237A 6.848353 238A 6.892032 239A 6.905214 240A 6.930665 241A 7.082644 242A 7.133572 243A 7.182466 244A 7.234138 245A 7.257237 246A 7.367533 247A 7.406748 248A 7.478185 249A 7.551632 250A 13.415301 251A 13.994155 252A 15.729275 253A 17.291245 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715019101695 => Energetics <= Nuclear Repulsion Energy = 110.9827218312219799 One-Electron Energy = -539.1808994354400966 Two-Electron Energy = 228.8899219539883347 DFT Exchange-Correlation Energy = -29.0552435707871552 Empirical Dispersion Energy = -0.0036509700000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671501910169468 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5941 Y: -2.2516 Z: -4.5666 Electronic Dipole Moment: (a.u.) X: -0.4675 Y: 1.7299 Z: 3.5478 Dipole Moment: (a.u.) X: 0.1267 Y: -0.5217 Z: -1.0188 Total: 1.1516 Dipole Moment: (Debye) X: 0.3220 Y: -1.3260 Z: -2.5896 Total: 2.9271 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:39:27 2022 Module time: user time = 63.53 seconds = 1.06 minutes system time = 0.54 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 1339.71 seconds = 22.33 minutes system time = 12.33 seconds = 0.21 minutes total time = 653 seconds = 10.88 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:39:27 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.278291387523 12.000000000000 C -0.014744596227 0.048227274486 0.112699363664 12.000000000000 H 0.154595583306 0.120923897491 -2.064377185365 1.007825032070 H -0.653846077545 -1.361101889720 -1.480276988763 1.007825032070 H 1.133768824597 -1.164706661950 -1.332581611033 1.007825032070 Nuclear repulsion = 110.982721831221980 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4944 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000114762926 0.000043754066 0.000019986740 2 -0.000103263377 -0.000021559778 -0.000004957831 3 -0.000118051416 0.000427095726 -0.000646479107 4 -0.000032873881 0.000021352539 0.000182121351 5 0.000021901937 -0.000296577364 0.000369072813 6 0.000077142052 -0.000089722183 0.000039354754 7 0.000047297741 -0.000128481395 0.000013233879 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:39:34 2022 Module time: user time = 18.35 seconds = 0.31 minutes system time = 0.25 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1358.20 seconds = 22.64 minutes system time = 12.60 seconds = 0.21 minutes total time = 660 seconds = 11.00 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 18 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277244573657 12.000000000000 C -0.014691075399 0.048011202913 0.111975726409 12.000000000000 H 0.154325494323 0.122053085800 -2.065080633557 1.007825032070 H -0.654041466761 -1.360327089979 -1.481776884799 1.007825032070 H 1.133597039468 -1.164037922801 -1.334226275353 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32995 C = 0.18160 [cm^-1] Rotational constants: A = 11256.71371 B = 9891.55716 C = 5444.30546 [MHz] Nuclear repulsion = 110.985991532183576 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6512595095E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.49095430067581 -2.32491e+02 3.59933e-02 @DF-RKS iter 1: -228.22721323381700 4.26374e+00 6.70023e-03 @DF-RKS iter 2: -227.75689982975376 4.70313e-01 1.42753e-02 DIIS @DF-RKS iter 3: -228.30432002058768 -5.47420e-01 4.52568e-03 DIIS @DF-RKS iter 4: -228.34965843850455 -4.53384e-02 2.44931e-03 DIIS @DF-RKS iter 5: -228.36492669842912 -1.52683e-02 8.81802e-04 DIIS @DF-RKS iter 6: -228.36706297905968 -2.13628e-03 1.48040e-04 DIIS @DF-RKS iter 7: -228.36714751016112 -8.45311e-05 2.08386e-05 DIIS @DF-RKS iter 8: -228.36714918796653 -1.67781e-06 5.29135e-06 DIIS @DF-RKS iter 9: -228.36714928202821 -9.40617e-08 1.53279e-06 DIIS @DF-RKS iter 10: -228.36714929041221 -8.38401e-09 4.49199e-07 DIIS @DF-RKS iter 11: -228.36714929119609 -7.83871e-10 5.62571e-08 DIIS @DF-RKS iter 12: -228.36714929120808 -1.19940e-11 1.50386e-08 DIIS @DF-RKS iter 13: -228.36714929120859 -5.11591e-13 2.28460e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497787 2A -18.496915 3A -9.766734 4A -9.703446 5A -0.728582 6A -0.648626 7A -0.461538 8A -0.249264 9A -0.200574 10A -0.191041 11A -0.173291 12A -0.139257 13A -0.119728 14A -0.015499 15A 0.002699 16A 0.012444 Virtual: 17A 0.098501 18A 0.119857 19A 0.120851 20A 0.145116 21A 0.177209 22A 0.182238 23A 0.188206 24A 0.193165 25A 0.198189 26A 0.199328 27A 0.205575 28A 0.244734 29A 0.246183 30A 0.253192 31A 0.282737 32A 0.286555 33A 0.288280 34A 0.307454 35A 0.318871 36A 0.336083 37A 0.340402 38A 0.349413 39A 0.362483 40A 0.383644 41A 0.391305 42A 0.395991 43A 0.406081 44A 0.421578 45A 0.431671 46A 0.436819 47A 0.444743 48A 0.449842 49A 0.463423 50A 0.477812 51A 0.500146 52A 0.505108 53A 0.510418 54A 0.540020 55A 0.552552 56A 0.567289 57A 0.569660 58A 0.595850 59A 0.601793 60A 0.628810 61A 0.649409 62A 0.658517 63A 0.728783 64A 0.731686 65A 0.745394 66A 0.763285 67A 0.776962 68A 0.799213 69A 0.810152 70A 0.821193 71A 0.839442 72A 0.845991 73A 0.868237 74A 0.876197 75A 0.892560 76A 0.896828 77A 0.910210 78A 0.923120 79A 0.938350 80A 0.940656 81A 0.960636 82A 0.977700 83A 0.983747 84A 1.005831 85A 1.029268 86A 1.041056 87A 1.045028 88A 1.062879 89A 1.073984 90A 1.095394 91A 1.104483 92A 1.115657 93A 1.130452 94A 1.152689 95A 1.186318 96A 1.221272 97A 1.230981 98A 1.246739 99A 1.255355 100A 1.263364 101A 1.290857 102A 1.332485 103A 1.378598 104A 1.384878 105A 1.390906 106A 1.410281 107A 1.442723 108A 1.458721 109A 1.492673 110A 1.497270 111A 1.520081 112A 1.549559 113A 1.566659 114A 1.579993 115A 1.584508 116A 1.606946 117A 1.628963 118A 1.655108 119A 1.679371 120A 1.695351 121A 1.744834 122A 1.747195 123A 1.767401 124A 1.793925 125A 1.815274 126A 1.853981 127A 1.888947 128A 1.916316 129A 1.940209 130A 1.987442 131A 2.024199 132A 2.050276 133A 2.106529 134A 2.109546 135A 2.142945 136A 2.180770 137A 2.192852 138A 2.219347 139A 2.269736 140A 2.326819 141A 2.329676 142A 2.343904 143A 2.388309 144A 2.408234 145A 2.430048 146A 2.438006 147A 2.479211 148A 2.493229 149A 2.568784 150A 2.594582 151A 2.622773 152A 2.633024 153A 2.639244 154A 2.700827 155A 2.769157 156A 2.816685 157A 2.818602 158A 2.842196 159A 2.866557 160A 2.896441 161A 2.961916 162A 2.982647 163A 3.106678 164A 3.200362 165A 3.213806 166A 3.239869 167A 3.293091 168A 3.309558 169A 3.337371 170A 3.372371 171A 3.398687 172A 3.425681 173A 3.446575 174A 3.527729 175A 3.535053 176A 3.595456 177A 3.621218 178A 3.653429 179A 3.688497 180A 3.723500 181A 3.726351 182A 3.804276 183A 3.818249 184A 3.853956 185A 3.865421 186A 3.878335 187A 3.903747 188A 3.932591 189A 4.015465 190A 4.037395 191A 4.077149 192A 4.106579 193A 4.162308 194A 4.236929 195A 4.265448 196A 4.298438 197A 4.341600 198A 4.392522 199A 4.468394 200A 4.511077 201A 4.534952 202A 4.560659 203A 4.576476 204A 4.680917 205A 4.697118 206A 4.739642 207A 4.762080 208A 4.885437 209A 4.900067 210A 4.929595 211A 5.028540 212A 5.060929 213A 5.116931 214A 5.279030 215A 5.308142 216A 5.361089 217A 5.386132 218A 5.491982 219A 5.669471 220A 5.766413 221A 5.801169 222A 5.827788 223A 5.964210 224A 6.291806 225A 6.303627 226A 6.318932 227A 6.344234 228A 6.396077 229A 6.411931 230A 6.512660 231A 6.532825 232A 6.550671 233A 6.637809 234A 6.683954 235A 6.748317 236A 6.807453 237A 6.848471 238A 6.891987 239A 6.905153 240A 6.930737 241A 7.082968 242A 7.133417 243A 7.182714 244A 7.234121 245A 7.257136 246A 7.367812 247A 7.406741 248A 7.477656 249A 7.551920 250A 13.409772 251A 13.993191 252A 15.722511 253A 17.289369 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714929120859 => Energetics <= Nuclear Repulsion Energy = 110.9859915321835757 One-Electron Energy = -539.1883692676018427 Two-Electron Energy = 228.8936324020245365 DFT Exchange-Correlation Energy = -29.0547531478148215 Empirical Dispersion Energy = -0.0036508100000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671492912085910 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5935 Y: -2.2492 Z: -4.5702 Electronic Dipole Moment: (a.u.) X: -0.4663 Y: 1.7256 Z: 3.5487 Dipole Moment: (a.u.) X: 0.1272 Y: -0.5236 Z: -1.0215 Total: 1.1549 Dipole Moment: (Debye) X: 0.3234 Y: -1.3308 Z: -2.5963 Total: 2.9354 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:40:07 2022 Module time: user time = 63.30 seconds = 1.05 minutes system time = 0.53 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 1421.64 seconds = 23.69 minutes system time = 13.14 seconds = 0.22 minutes total time = 693 seconds = 11.55 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:40:07 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277244573657 12.000000000000 C -0.014691075399 0.048011202913 0.111975726409 12.000000000000 H 0.154325494323 0.122053085800 -2.065080633557 1.007825032070 H -0.654041466761 -1.360327089979 -1.481776884799 1.007825032070 H 1.133597039468 -1.164037922801 -1.334226275353 1.007825032070 Nuclear repulsion = 110.985991532183576 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000271612692 0.000158679224 0.000213742711 2 -0.000298981489 -0.000012182223 0.000204553698 3 0.000090407297 -0.000354616880 0.000911935058 4 0.000027319037 -0.000188303153 -0.000615013554 5 0.000004397829 0.000418847243 -0.000479715629 6 0.000033054036 -0.000063604527 -0.000133482544 7 -0.000121391704 -0.000003142813 -0.000130353841 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:40:14 2022 Module time: user time = 18.19 seconds = 0.30 minutes system time = 0.25 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1439.95 seconds = 24.00 minutes system time = 13.40 seconds = 0.22 minutes total time = 700 seconds = 11.67 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 19 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014856229256 0.048154693579 0.112412556432 12.000000000000 H 0.155013785228 0.121392901520 -2.064932148518 1.007825032070 H -0.653595055642 -1.360175313046 -1.479901568747 1.007825032070 H 1.134428796119 -1.165238034235 -1.335219219998 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32983 C = 0.18157 [cm^-1] Rotational constants: A = 11256.82326 B = 9888.07508 C = 5443.26252 [MHz] Nuclear repulsion = 110.981979476409634 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 150 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6571044949E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64057875169175 -2.32641e+02 3.57246e-02 @DF-RKS iter 1: -228.26943616676724 4.37114e+00 5.95846e-03 @DF-RKS iter 2: -228.17087846074176 9.85577e-02 7.35913e-03 DIIS @DF-RKS iter 3: -228.36256367027241 -1.91685e-01 1.03999e-03 DIIS @DF-RKS iter 4: -228.36678670524992 -4.22303e-03 3.17966e-04 DIIS @DF-RKS iter 5: -228.36690110391464 -1.14399e-04 2.83600e-04 DIIS @DF-RKS iter 6: -228.36713040634541 -2.29302e-04 7.44435e-05 DIIS @DF-RKS iter 7: -228.36714716679430 -1.67604e-05 2.58874e-05 DIIS @DF-RKS iter 8: -228.36714880041416 -1.63362e-06 9.89634e-06 DIIS @DF-RKS iter 9: -228.36714913635535 -3.35941e-07 9.06567e-07 DIIS @DF-RKS iter 10: -228.36714913918993 -2.83458e-09 2.07284e-07 DIIS @DF-RKS iter 11: -228.36714913934591 -1.55978e-10 4.52780e-08 DIIS @DF-RKS iter 12: -228.36714913935504 -9.12337e-12 7.48457e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497880 2A -18.496904 3A -9.766759 4A -9.703352 5A -0.728680 6A -0.648768 7A -0.461411 8A -0.249134 9A -0.200563 10A -0.190973 11A -0.173300 12A -0.139336 13A -0.119853 14A -0.015564 15A 0.002734 16A 0.012360 Virtual: 17A 0.098513 18A 0.119859 19A 0.120867 20A 0.145118 21A 0.177194 22A 0.182233 23A 0.188195 24A 0.193216 25A 0.198239 26A 0.199300 27A 0.205609 28A 0.244709 29A 0.246226 30A 0.253184 31A 0.282741 32A 0.286516 33A 0.288256 34A 0.307433 35A 0.318870 36A 0.336070 37A 0.340403 38A 0.349418 39A 0.362575 40A 0.383611 41A 0.391300 42A 0.396015 43A 0.406031 44A 0.421581 45A 0.431711 46A 0.436849 47A 0.444714 48A 0.449781 49A 0.463647 50A 0.477787 51A 0.499959 52A 0.505128 53A 0.510378 54A 0.539917 55A 0.552468 56A 0.567358 57A 0.569630 58A 0.595841 59A 0.601747 60A 0.628718 61A 0.649550 62A 0.658559 63A 0.728784 64A 0.731574 65A 0.745430 66A 0.763328 67A 0.776967 68A 0.799246 69A 0.810135 70A 0.821177 71A 0.839500 72A 0.845994 73A 0.868256 74A 0.876152 75A 0.892569 76A 0.896805 77A 0.910275 78A 0.923084 79A 0.938329 80A 0.940484 81A 0.960748 82A 0.977660 83A 0.983778 84A 1.005734 85A 1.029269 86A 1.041150 87A 1.045163 88A 1.062835 89A 1.073961 90A 1.095317 91A 1.104421 92A 1.115482 93A 1.130501 94A 1.152764 95A 1.186206 96A 1.221422 97A 1.231075 98A 1.246553 99A 1.255502 100A 1.263522 101A 1.290709 102A 1.332552 103A 1.378634 104A 1.384821 105A 1.390969 106A 1.410230 107A 1.442766 108A 1.458725 109A 1.492654 110A 1.497205 111A 1.520302 112A 1.549680 113A 1.566539 114A 1.579891 115A 1.584452 116A 1.606920 117A 1.628884 118A 1.655035 119A 1.679316 120A 1.695139 121A 1.744765 122A 1.746866 123A 1.767411 124A 1.793847 125A 1.815754 126A 1.853984 127A 1.888528 128A 1.916266 129A 1.940416 130A 1.986958 131A 2.024772 132A 2.049847 133A 2.106482 134A 2.109818 135A 2.142699 136A 2.180920 137A 2.192860 138A 2.219301 139A 2.269609 140A 2.326508 141A 2.329381 142A 2.343804 143A 2.388335 144A 2.408066 145A 2.429915 146A 2.438116 147A 2.478991 148A 2.493103 149A 2.568850 150A 2.594457 151A 2.622880 152A 2.632648 153A 2.638877 154A 2.700923 155A 2.769130 156A 2.816614 157A 2.818675 158A 2.842303 159A 2.866480 160A 2.896415 161A 2.961613 162A 2.982455 163A 3.106541 164A 3.200238 165A 3.213710 166A 3.240262 167A 3.293364 168A 3.309359 169A 3.337498 170A 3.372534 171A 3.398844 172A 3.425794 173A 3.446496 174A 3.528031 175A 3.534708 176A 3.595508 177A 3.620806 178A 3.653061 179A 3.689369 180A 3.723645 181A 3.726446 182A 3.804327 183A 3.818361 184A 3.854067 185A 3.865351 186A 3.878412 187A 3.903209 188A 3.932326 189A 4.015594 190A 4.037113 191A 4.076680 192A 4.106552 193A 4.162580 194A 4.236782 195A 4.265995 196A 4.298191 197A 4.341714 198A 4.391772 199A 4.468146 200A 4.510814 201A 4.535918 202A 4.561102 203A 4.575998 204A 4.681250 205A 4.697810 206A 4.739822 207A 4.762450 208A 4.885536 209A 4.900314 210A 4.929533 211A 5.028721 212A 5.060785 213A 5.116059 214A 5.280705 215A 5.308644 216A 5.359974 217A 5.386987 218A 5.491077 219A 5.669813 220A 5.765259 221A 5.800313 222A 5.828449 223A 5.964327 224A 6.291674 225A 6.303684 226A 6.318738 227A 6.344320 228A 6.395937 229A 6.412080 230A 6.512549 231A 6.532858 232A 6.550738 233A 6.637809 234A 6.683946 235A 6.748437 236A 6.807551 237A 6.848363 238A 6.892038 239A 6.905281 240A 6.930677 241A 7.082859 242A 7.133592 243A 7.182558 244A 7.234112 245A 7.257166 246A 7.367611 247A 7.406785 248A 7.478055 249A 7.551716 250A 13.414020 251A 13.994343 252A 15.723216 253A 17.288367 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714913935504 => Energetics <= Nuclear Repulsion Energy = 110.9819794764096343 One-Electron Energy = -539.1797762802349325 Two-Electron Energy = 228.8891708832969698 DFT Exchange-Correlation Energy = -29.0548725088266870 Empirical Dispersion Energy = -0.0036507100000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671491393550355 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5954 Y: -2.2508 Z: -4.5692 Electronic Dipole Moment: (a.u.) X: -0.4694 Y: 1.7281 Z: 3.5493 Dipole Moment: (a.u.) X: 0.1260 Y: -0.5227 Z: -1.0199 Total: 1.1529 Dipole Moment: (Debye) X: 0.3201 Y: -1.3285 Z: -2.5923 Total: 2.9305 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:40:45 2022 Module time: user time = 59.77 seconds = 1.00 minutes system time = 0.47 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 1499.83 seconds = 25.00 minutes system time = 13.89 seconds = 0.23 minutes total time = 731 seconds = 12.18 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:40:45 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014856229256 0.048154693579 0.112412556432 12.000000000000 H 0.155013785228 0.121392901520 -2.064932148518 1.007825032070 H -0.653595055642 -1.360175313046 -1.479901568747 1.007825032070 H 1.134428796119 -1.165238034235 -1.335219219998 1.007825032070 Nuclear repulsion = 110.981979476409634 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 150 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000263543177 0.000094576655 0.000091367975 2 -0.000080785044 -0.000003027684 0.000080515733 3 -0.000862269578 0.000043839498 0.000150954556 4 -0.000375926694 -0.000091041878 -0.000141693611 5 0.000110412428 0.000079340081 -0.000093489470 6 0.000413116081 0.000214594469 0.000133114860 7 0.000538280900 -0.000382213564 -0.000248860273 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:40:52 2022 Module time: user time = 17.89 seconds = 0.30 minutes system time = 0.17 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1517.86 seconds = 25.30 minutes system time = 14.07 seconds = 0.23 minutes total time = 738 seconds = 12.30 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 20 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014579442371 0.048083783820 0.112262533642 12.000000000000 H 0.153907292401 0.121584081771 -2.064525670404 1.007825032070 H -0.654292488664 -1.361253666653 -1.482152304815 1.007825032070 H 1.132937067946 -1.163506550516 -1.331588666388 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32989 C = 0.18159 [cm^-1] Rotational constants: A = 11256.62318 B = 9889.98692 C = 5443.80978 [MHz] Nuclear repulsion = 110.986737120518299 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4949 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6508909015E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64073285731496 -2.32641e+02 3.57263e-02 @DF-RKS iter 1: -228.26940630781701 4.37133e+00 5.95913e-03 @DF-RKS iter 2: -228.17080388091171 9.86024e-02 7.36056e-03 DIIS @DF-RKS iter 3: -228.36257611496649 -1.91772e-01 1.03816e-03 DIIS @DF-RKS iter 4: -228.36684359233678 -4.26748e-03 2.87395e-04 DIIS @DF-RKS iter 5: -228.36695326118715 -1.09669e-04 2.51790e-04 DIIS @DF-RKS iter 6: -228.36713111392771 -1.77853e-04 7.38841e-05 DIIS @DF-RKS iter 7: -228.36714702536602 -1.59114e-05 2.74071e-05 DIIS @DF-RKS iter 8: -228.36714891993896 -1.89457e-06 9.90468e-06 DIIS @DF-RKS iter 9: -228.36714925633302 -3.36394e-07 9.08662e-07 DIIS @DF-RKS iter 10: -228.36714925917602 -2.84300e-09 2.07769e-07 DIIS @DF-RKS iter 11: -228.36714925933325 -1.57229e-10 4.52710e-08 DIIS @DF-RKS iter 12: -228.36714925934169 -8.44125e-12 7.45628e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497754 2A -18.496986 3A -9.766732 4A -9.703276 5A -0.728628 6A -0.648701 7A -0.461505 8A -0.249095 9A -0.200781 10A -0.190952 11A -0.173252 12A -0.139291 13A -0.119851 14A -0.015535 15A 0.002745 16A 0.012405 Virtual: 17A 0.098524 18A 0.119862 19A 0.120870 20A 0.145114 21A 0.177200 22A 0.182235 23A 0.188199 24A 0.193210 25A 0.198243 26A 0.199310 27A 0.205673 28A 0.244729 29A 0.246159 30A 0.253209 31A 0.282724 32A 0.286582 33A 0.288262 34A 0.307423 35A 0.318861 36A 0.336091 37A 0.340399 38A 0.349514 39A 0.362610 40A 0.383659 41A 0.391263 42A 0.396054 43A 0.406041 44A 0.421616 45A 0.431743 46A 0.436783 47A 0.444865 48A 0.449935 49A 0.463488 50A 0.477780 51A 0.500014 52A 0.505019 53A 0.510445 54A 0.539963 55A 0.552245 56A 0.567569 57A 0.569719 58A 0.595866 59A 0.601756 60A 0.628690 61A 0.649485 62A 0.658475 63A 0.728744 64A 0.731600 65A 0.745492 66A 0.763438 67A 0.777114 68A 0.799118 69A 0.810017 70A 0.821291 71A 0.839589 72A 0.846113 73A 0.868198 74A 0.876189 75A 0.892577 76A 0.896876 77A 0.910267 78A 0.923168 79A 0.938353 80A 0.940584 81A 0.960492 82A 0.977735 83A 0.983685 84A 1.005958 85A 1.029260 86A 1.041120 87A 1.045067 88A 1.062932 89A 1.073960 90A 1.095312 91A 1.104568 92A 1.115839 93A 1.130742 94A 1.152631 95A 1.186413 96A 1.221237 97A 1.230985 98A 1.246889 99A 1.255510 100A 1.263104 101A 1.291050 102A 1.332580 103A 1.378404 104A 1.384950 105A 1.390986 106A 1.410367 107A 1.442701 108A 1.459070 109A 1.492668 110A 1.497467 111A 1.520457 112A 1.549487 113A 1.566579 114A 1.580041 115A 1.584333 116A 1.607052 117A 1.629109 118A 1.655318 119A 1.679304 120A 1.695116 121A 1.744781 122A 1.747326 123A 1.767561 124A 1.793823 125A 1.815454 126A 1.853920 127A 1.888746 128A 1.915724 129A 1.939928 130A 1.987774 131A 2.024696 132A 2.050369 133A 2.106652 134A 2.109869 135A 2.143170 136A 2.180882 137A 2.192876 138A 2.219303 139A 2.269540 140A 2.326246 141A 2.329509 142A 2.343905 143A 2.388667 144A 2.408410 145A 2.429834 146A 2.438050 147A 2.478959 148A 2.493220 149A 2.568760 150A 2.594341 151A 2.622744 152A 2.632719 153A 2.639288 154A 2.700267 155A 2.769220 156A 2.816506 157A 2.818433 158A 2.842313 159A 2.866615 160A 2.896219 161A 2.962518 162A 2.982913 163A 3.106609 164A 3.200185 165A 3.214363 166A 3.239672 167A 3.293600 168A 3.309215 169A 3.337446 170A 3.372357 171A 3.398657 172A 3.425946 173A 3.446634 174A 3.527991 175A 3.534884 176A 3.595581 177A 3.621772 178A 3.653754 179A 3.688870 180A 3.723504 181A 3.726635 182A 3.804295 183A 3.818275 184A 3.853867 185A 3.865378 186A 3.878533 187A 3.903719 188A 3.932778 189A 4.015409 190A 4.037583 191A 4.077485 192A 4.106115 193A 4.162224 194A 4.237241 195A 4.265972 196A 4.298467 197A 4.341368 198A 4.393485 199A 4.468245 200A 4.511042 201A 4.535170 202A 4.561501 203A 4.577038 204A 4.681169 205A 4.697538 206A 4.740560 207A 4.762680 208A 4.886367 209A 4.899989 210A 4.930351 211A 5.030384 212A 5.060288 213A 5.117192 214A 5.281938 215A 5.309135 216A 5.362306 217A 5.386271 218A 5.490580 219A 5.671884 220A 5.766026 221A 5.802004 222A 5.827042 223A 5.964325 224A 6.291876 225A 6.303664 226A 6.318827 227A 6.344457 228A 6.396346 229A 6.411427 230A 6.512564 231A 6.532917 232A 6.550714 233A 6.637788 234A 6.683945 235A 6.748375 236A 6.807574 237A 6.848461 238A 6.891982 239A 6.905085 240A 6.930726 241A 7.082754 242A 7.133395 243A 7.182622 244A 7.234148 245A 7.257206 246A 7.367734 247A 7.406705 248A 7.477786 249A 7.551837 250A 13.411036 251A 13.992985 252A 15.728568 253A 17.292264 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714925934169 => Energetics <= Nuclear Repulsion Energy = 110.9867371205182991 One-Electron Energy = -539.1895036803242647 Two-Electron Energy = 228.8943933839631484 DFT Exchange-Correlation Energy = -29.0551250134988628 Empirical Dispersion Energy = -0.0036510700000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671492593416872 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5923 Y: -2.2500 Z: -4.5675 Electronic Dipole Moment: (a.u.) X: -0.4643 Y: 1.7274 Z: 3.5472 Dipole Moment: (a.u.) X: 0.1279 Y: -0.5226 Z: -1.0204 Total: 1.1535 Dipole Moment: (Debye) X: 0.3252 Y: -1.3283 Z: -2.5936 Total: 2.9320 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:41:23 2022 Module time: user time = 60.05 seconds = 1.00 minutes system time = 0.52 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 1578.05 seconds = 26.30 minutes system time = 14.60 seconds = 0.24 minutes total time = 769 seconds = 12.82 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:41:23 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014579442371 0.048083783820 0.112262533642 12.000000000000 H 0.153907292401 0.121584081771 -2.064525670404 1.007825032070 H -0.654292488664 -1.361253666653 -1.482152304815 1.007825032070 H 1.132937067946 -1.163506550516 -1.331588666388 1.007825032070 Nuclear repulsion = 110.986737120518299 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4949 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000122904479 0.000107871470 0.000142342062 2 -0.000321413902 -0.000030730966 0.000119000208 3 0.000836457654 0.000021375112 0.000117610255 4 0.000370388206 -0.000075604720 -0.000290250432 5 -0.000084105677 0.000045831262 -0.000019905168 6 -0.000300965826 -0.000365924667 -0.000227236746 7 -0.000616308121 0.000252657166 0.000130525117 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:41:30 2022 Module time: user time = 18.11 seconds = 0.30 minutes system time = 0.29 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1596.29 seconds = 26.60 minutes system time = 14.91 seconds = 0.25 minutes total time = 776 seconds = 12.93 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 21 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.047931934915 0.112143732204 12.000000000000 H 0.154609528222 0.121716391493 -2.065064127711 1.007825032070 H -0.654071273921 -1.359527788879 -1.479310386694 1.007825032070 H 1.133661444393 -1.163556699115 -1.332477578840 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32994 C = 0.18160 [cm^-1] Rotational constants: A = 11256.72379 B = 9891.30657 C = 5444.24284 [MHz] Nuclear repulsion = 110.990530960456212 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6454046789E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64083337024385 -2.32641e+02 3.57271e-02 @DF-RKS iter 1: -228.26939280199292 4.37144e+00 5.95944e-03 @DF-RKS iter 2: -228.17075052275220 9.86423e-02 7.36161e-03 DIIS @DF-RKS iter 3: -228.36256942384026 -1.91819e-01 1.03929e-03 DIIS @DF-RKS iter 4: -228.36680628823828 -4.23686e-03 3.08288e-04 DIIS @DF-RKS iter 5: -228.36691564585132 -1.09358e-04 2.75631e-04 DIIS @DF-RKS iter 6: -228.36713127980008 -2.15634e-04 7.45095e-05 DIIS @DF-RKS iter 7: -228.36714790693739 -1.66271e-05 2.62710e-05 DIIS @DF-RKS iter 8: -228.36714960565874 -1.69872e-06 9.85925e-06 DIIS @DF-RKS iter 9: -228.36714993955977 -3.33901e-07 9.10645e-07 DIIS @DF-RKS iter 10: -228.36714994241555 -2.85578e-09 2.09328e-07 DIIS @DF-RKS iter 11: -228.36714994257576 -1.60213e-10 4.53034e-08 DIIS @DF-RKS iter 12: -228.36714994258429 -8.52651e-12 7.48059e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497804 2A -18.496890 3A -9.766703 4A -9.703217 5A -0.728584 6A -0.648643 7A -0.461571 8A -0.249064 9A -0.200678 10A -0.191233 11A -0.173214 12A -0.139299 13A -0.119786 14A -0.015505 15A 0.002761 16A 0.012438 Virtual: 17A 0.098527 18A 0.119862 19A 0.120868 20A 0.145109 21A 0.177204 22A 0.182243 23A 0.188204 24A 0.193214 25A 0.198224 26A 0.199285 27A 0.205624 28A 0.244726 29A 0.246262 30A 0.253213 31A 0.282728 32A 0.286582 33A 0.288259 34A 0.307431 35A 0.318877 36A 0.336077 37A 0.340409 38A 0.349596 39A 0.362685 40A 0.383637 41A 0.391299 42A 0.396037 43A 0.406056 44A 0.421602 45A 0.431750 46A 0.436905 47A 0.444858 48A 0.449927 49A 0.463627 50A 0.477806 51A 0.500056 52A 0.505116 53A 0.510401 54A 0.539870 55A 0.552149 56A 0.567638 57A 0.569689 58A 0.595863 59A 0.601794 60A 0.628653 61A 0.649444 62A 0.658479 63A 0.728765 64A 0.731569 65A 0.745599 66A 0.763393 67A 0.777214 68A 0.799267 69A 0.809947 70A 0.821255 71A 0.839688 72A 0.846122 73A 0.868236 74A 0.876207 75A 0.892602 76A 0.896800 77A 0.910487 78A 0.923040 79A 0.938412 80A 0.940395 81A 0.960337 82A 0.977709 83A 0.983748 84A 1.005864 85A 1.029308 86A 1.041097 87A 1.045236 88A 1.062947 89A 1.073975 90A 1.095171 91A 1.104607 92A 1.115759 93A 1.130883 94A 1.152885 95A 1.186319 96A 1.221436 97A 1.231105 98A 1.246622 99A 1.255679 100A 1.263384 101A 1.291007 102A 1.332716 103A 1.378582 104A 1.385190 105A 1.391010 106A 1.410392 107A 1.442795 108A 1.458995 109A 1.492742 110A 1.497464 111A 1.520759 112A 1.549628 113A 1.566597 114A 1.579918 115A 1.584480 116A 1.607168 117A 1.628995 118A 1.655114 119A 1.679208 120A 1.694893 121A 1.744808 122A 1.747298 123A 1.767409 124A 1.794260 125A 1.815727 126A 1.853962 127A 1.888672 128A 1.916082 129A 1.940466 130A 1.987600 131A 2.024908 132A 2.050477 133A 2.106874 134A 2.109940 135A 2.142905 136A 2.181201 137A 2.192893 138A 2.219299 139A 2.269455 140A 2.326160 141A 2.329530 142A 2.343786 143A 2.388860 144A 2.408368 145A 2.429778 146A 2.438331 147A 2.478896 148A 2.493277 149A 2.569040 150A 2.594473 151A 2.622736 152A 2.632619 153A 2.638966 154A 2.700443 155A 2.769184 156A 2.816397 157A 2.818414 158A 2.842647 159A 2.866701 160A 2.896718 161A 2.962058 162A 2.982844 163A 3.106622 164A 3.200309 165A 3.214172 166A 3.240177 167A 3.293440 168A 3.308825 169A 3.337385 170A 3.372418 171A 3.398586 172A 3.425905 173A 3.446470 174A 3.528215 175A 3.534862 176A 3.596406 177A 3.621766 178A 3.653431 179A 3.689481 180A 3.723795 181A 3.727116 182A 3.804531 183A 3.818846 184A 3.853771 185A 3.865273 186A 3.878548 187A 3.903267 188A 3.932447 189A 4.015713 190A 4.037812 191A 4.077372 192A 4.106751 193A 4.162971 194A 4.237227 195A 4.266253 196A 4.298617 197A 4.341885 198A 4.392453 199A 4.468134 200A 4.512066 201A 4.535861 202A 4.561482 203A 4.577373 204A 4.681405 205A 4.698087 206A 4.740158 207A 4.762665 208A 4.886742 209A 4.900592 210A 4.930226 211A 5.030264 212A 5.061901 213A 5.117062 214A 5.283369 215A 5.309073 216A 5.362495 217A 5.387019 218A 5.491002 219A 5.672354 220A 5.766173 221A 5.801464 222A 5.828730 223A 5.964588 224A 6.291904 225A 6.303710 226A 6.318879 227A 6.344358 228A 6.395860 229A 6.411591 230A 6.512599 231A 6.532904 232A 6.550698 233A 6.637837 234A 6.684020 235A 6.748348 236A 6.807519 237A 6.848518 238A 6.891983 239A 6.905200 240A 6.930730 241A 7.082830 242A 7.133252 243A 7.182646 244A 7.234106 245A 7.257186 246A 7.367914 247A 7.406869 248A 7.477687 249A 7.551941 250A 13.410703 251A 13.991789 252A 15.730314 253A 17.295435 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714994258429 => Energetics <= Nuclear Repulsion Energy = 110.9905309604562120 One-Electron Energy = -539.1973521570697585 Two-Electron Energy = 228.8986419349500068 DFT Exchange-Correlation Energy = -29.0553193609207661 Empirical Dispersion Energy = -0.0036513200000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671499425842910 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2483 Z: -4.5662 Electronic Dipole Moment: (a.u.) X: -0.4671 Y: 1.7249 Z: 3.5452 Dipole Moment: (a.u.) X: 0.1267 Y: -0.5234 Z: -1.0210 Total: 1.1543 Dipole Moment: (Debye) X: 0.3221 Y: -1.3304 Z: -2.5951 Total: 2.9340 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:42:00 2022 Module time: user time = 59.29 seconds = 0.99 minutes system time = 0.53 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 1655.72 seconds = 27.60 minutes system time = 15.45 seconds = 0.26 minutes total time = 806 seconds = 13.43 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:42:00 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.047931934915 0.112143732204 12.000000000000 H 0.154609528222 0.121716391493 -2.065064127711 1.007825032070 H -0.654071273921 -1.359527788879 -1.479310386694 1.007825032070 H 1.133661444393 -1.163556699115 -1.332477578840 1.007825032070 Nuclear repulsion = 110.990530960456212 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000273797132 0.000175916712 0.000157232005 2 -0.000240025336 0.000026838771 0.000147992155 3 -0.000166492809 -0.000634534989 0.000062657673 4 -0.000079717149 -0.000332413934 -0.000368912655 5 0.000037109836 0.000237454902 -0.000228726510 6 0.000385266213 0.000350006768 0.000179358124 7 -0.000203448862 0.000132197672 0.000022310838 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:42:07 2022 Module time: user time = 18.29 seconds = 0.30 minutes system time = 0.25 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1674.16 seconds = 27.90 minutes system time = 15.71 seconds = 0.26 minutes total time = 813 seconds = 13.55 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 22 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048306542484 0.112531357869 12.000000000000 H 0.154311549407 0.121260591798 -2.064393691212 1.007825032070 H -0.653816270386 -1.361901190820 -1.482743486868 1.007825032070 H 1.133704419672 -1.165187885636 -1.334330307547 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32979 C = 0.18155 [cm^-1] Rotational constants: A = 11256.72100 B = 9886.75754 C = 5442.82962 [MHz] Nuclear repulsion = 110.978182478142088 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6626042649E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64047838288127 -2.32640e+02 3.57239e-02 @DF-RKS iter 1: -228.26945030506522 4.37103e+00 5.95816e-03 @DF-RKS iter 2: -228.17093314614166 9.85172e-02 7.35806e-03 DIIS @DF-RKS iter 3: -228.36257183471687 -1.91639e-01 1.03874e-03 DIIS @DF-RKS iter 4: -228.36682844599579 -4.25661e-03 2.95700e-04 DIIS @DF-RKS iter 5: -228.36693738210764 -1.08936e-04 2.61811e-04 DIIS @DF-RKS iter 6: -228.36713061369429 -1.93232e-04 7.45081e-05 DIIS @DF-RKS iter 7: -228.36714704521603 -1.64315e-05 2.68023e-05 DIIS @DF-RKS iter 8: -228.36714883294908 -1.78773e-06 9.93686e-06 DIIS @DF-RKS iter 9: -228.36714917118638 -3.38237e-07 9.04381e-07 DIIS @DF-RKS iter 10: -228.36714917400488 -2.81850e-09 2.05714e-07 DIIS @DF-RKS iter 11: -228.36714917415864 -1.53761e-10 4.52454e-08 DIIS @DF-RKS iter 12: -228.36714917416654 -7.90124e-12 7.45973e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497829 2A -18.497001 3A -9.766788 4A -9.703411 5A -0.728724 6A -0.648825 7A -0.461345 8A -0.249165 9A -0.200660 10A -0.190698 11A -0.173338 12A -0.139328 13A -0.119918 14A -0.015594 15A 0.002719 16A 0.012327 Virtual: 17A 0.098510 18A 0.119859 19A 0.120869 20A 0.145123 21A 0.177190 22A 0.182225 23A 0.188191 24A 0.193212 25A 0.198258 26A 0.199324 27A 0.205658 28A 0.244713 29A 0.246123 30A 0.253181 31A 0.282735 32A 0.286516 33A 0.288260 34A 0.307426 35A 0.318855 36A 0.336085 37A 0.340393 38A 0.349336 39A 0.362502 40A 0.383633 41A 0.391263 42A 0.396031 43A 0.406017 44A 0.421595 45A 0.431704 46A 0.436729 47A 0.444720 48A 0.449789 49A 0.463506 50A 0.477760 51A 0.499918 52A 0.505031 53A 0.510422 54A 0.540010 55A 0.552564 56A 0.567292 57A 0.569656 58A 0.595844 59A 0.601710 60A 0.628753 61A 0.649592 62A 0.658556 63A 0.728764 64A 0.731604 65A 0.745325 66A 0.763372 67A 0.776868 68A 0.799095 69A 0.810205 70A 0.821213 71A 0.839401 72A 0.845985 73A 0.868217 74A 0.876135 75A 0.892546 76A 0.896881 77A 0.910055 78A 0.923209 79A 0.938269 80A 0.940674 81A 0.960901 82A 0.977685 83A 0.983715 84A 1.005828 85A 1.029223 86A 1.041173 87A 1.044995 88A 1.062818 89A 1.073947 90A 1.095463 91A 1.104378 92A 1.115560 93A 1.130362 94A 1.152508 95A 1.186299 96A 1.221223 97A 1.230956 98A 1.246819 99A 1.255326 100A 1.263252 101A 1.290751 102A 1.332415 103A 1.378452 104A 1.384582 105A 1.390950 106A 1.410203 107A 1.442673 108A 1.458800 109A 1.492580 110A 1.497208 111A 1.519998 112A 1.549532 113A 1.566530 114A 1.580012 115A 1.584307 116A 1.606804 117A 1.629001 118A 1.655236 119A 1.679412 120A 1.695362 121A 1.744718 122A 1.746922 123A 1.767558 124A 1.793410 125A 1.815486 126A 1.853941 127A 1.888605 128A 1.915912 129A 1.939876 130A 1.987132 131A 2.024557 132A 2.049748 133A 2.106260 134A 2.109753 135A 2.142954 136A 2.180601 137A 2.192842 138A 2.219308 139A 2.269690 140A 2.326582 141A 2.329370 142A 2.343924 143A 2.388143 144A 2.408106 145A 2.429970 146A 2.437836 147A 2.479054 148A 2.493045 149A 2.568570 150A 2.594325 151A 2.622880 152A 2.632748 153A 2.639204 154A 2.700745 155A 2.769170 156A 2.816725 157A 2.818689 158A 2.841965 159A 2.866394 160A 2.895922 161A 2.962076 162A 2.982519 163A 3.106527 164A 3.200118 165A 3.213900 166A 3.239749 167A 3.293518 168A 3.309756 169A 3.337559 170A 3.372471 171A 3.398916 172A 3.425839 173A 3.446665 174A 3.527813 175A 3.534731 176A 3.594673 177A 3.620819 178A 3.653378 179A 3.688757 180A 3.723397 181A 3.725922 182A 3.804092 183A 3.817789 184A 3.854167 185A 3.865454 186A 3.878396 187A 3.903662 188A 3.932659 189A 4.015282 190A 4.036894 191A 4.076785 192A 4.105921 193A 4.161840 194A 4.236795 195A 4.265701 196A 4.298050 197A 4.341199 198A 4.392807 199A 4.468251 200A 4.509802 201A 4.535234 202A 4.561079 203A 4.575689 204A 4.681010 205A 4.697268 206A 4.740223 207A 4.762462 208A 4.885166 209A 4.899714 210A 4.929648 211A 5.028886 212A 5.059121 213A 5.116198 214A 5.279225 215A 5.308720 216A 5.359826 217A 5.386222 218A 5.490657 219A 5.669342 220A 5.765095 221A 5.800956 222A 5.826658 223A 5.964065 224A 6.291646 225A 6.303639 226A 6.318686 227A 6.344417 228A 6.396426 229A 6.411915 230A 6.512514 231A 6.532871 232A 6.550753 233A 6.637761 234A 6.683871 235A 6.748465 236A 6.807605 237A 6.848306 238A 6.892036 239A 6.905166 240A 6.930672 241A 7.082782 242A 7.133736 243A 7.182534 244A 7.234153 245A 7.257185 246A 7.367431 247A 7.406623 248A 7.478154 249A 7.551612 250A 13.414362 251A 13.995536 252A 15.721433 253A 17.285206 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714917416654 => Energetics <= Nuclear Repulsion Energy = 110.9781824781420880 One-Electron Energy = -539.1719229412298091 Two-Electron Energy = 228.8849195216534440 DFT Exchange-Correlation Energy = -29.0546777727323082 Empirical Dispersion Energy = -0.0036504600000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671491741665420 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2525 Z: -4.5705 Electronic Dipole Moment: (a.u.) X: -0.4667 Y: 1.7307 Z: 3.5512 Dipole Moment: (a.u.) X: 0.1272 Y: -0.5218 Z: -1.0193 Total: 1.1522 Dipole Moment: (Debye) X: 0.3232 Y: -1.3264 Z: -2.5908 Total: 2.9285 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:42:37 2022 Module time: user time = 59.43 seconds = 0.99 minutes system time = 0.54 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 1733.74 seconds = 28.90 minutes system time = 16.25 seconds = 0.27 minutes total time = 843 seconds = 14.05 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:42:37 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048306542484 0.112531357869 12.000000000000 H 0.154311549407 0.121260591798 -2.064393691212 1.007825032070 H -0.653816270386 -1.361901190820 -1.482743486868 1.007825032070 H 1.133704419672 -1.165187885636 -1.334330307547 1.007825032070 Nuclear repulsion = 110.978182478142088 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000112555455 0.000026506316 0.000076469579 2 -0.000162390684 -0.000060605332 0.000051633949 3 0.000136954773 0.000702095453 0.000205077338 4 0.000074106225 0.000165646473 -0.000063256228 5 -0.000010604772 -0.000112746919 0.000115852940 6 -0.000272284507 -0.000501535288 -0.000273833821 7 0.000128500390 -0.000263283649 -0.000139857216 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:42:44 2022 Module time: user time = 18.14 seconds = 0.30 minutes system time = 0.27 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1752.02 seconds = 29.20 minutes system time = 16.52 seconds = 0.28 minutes total time = 850 seconds = 14.17 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 23 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112105518982 12.000000000000 H 0.154279225464 0.122143820640 -2.062405025562 1.007825032070 H -0.653882357988 -1.360936298411 -1.480594213065 1.007825032070 H 1.133802831218 -1.164805812809 -1.333397856330 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32993 C = 0.18160 [cm^-1] Rotational constants: A = 11256.77685 B = 9890.90484 C = 5444.09135 [MHz] Nuclear repulsion = 110.989398073458389 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4942 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6467516736E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64084319573411 -2.32641e+02 3.57269e-02 @DF-RKS iter 1: -228.26938459765611 4.37146e+00 5.95960e-03 @DF-RKS iter 2: -228.17075454003751 9.86301e-02 7.36156e-03 DIIS @DF-RKS iter 3: -228.36257060566510 -1.91816e-01 1.03904e-03 DIIS @DF-RKS iter 4: -228.36681807240964 -4.24747e-03 3.01731e-04 DIIS @DF-RKS iter 5: -228.36692541087476 -1.07338e-04 2.69483e-04 DIIS @DF-RKS iter 6: -228.36713097042488 -2.05560e-04 7.43921e-05 DIIS @DF-RKS iter 7: -228.36714744905245 -1.64786e-05 2.65091e-05 DIIS @DF-RKS iter 8: -228.36714918831507 -1.73926e-06 9.88249e-06 DIIS @DF-RKS iter 9: -228.36714952344690 -3.35132e-07 9.20361e-07 DIIS @DF-RKS iter 10: -228.36714952627509 -2.82819e-09 2.06055e-07 DIIS @DF-RKS iter 11: -228.36714952642902 -1.53932e-10 4.52413e-08 DIIS @DF-RKS iter 12: -228.36714952643746 -8.44125e-12 7.47312e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497793 2A -18.496922 3A -9.766718 4A -9.703235 5A -0.728601 6A -0.648664 7A -0.461559 8A -0.249074 9A -0.200894 10A -0.190947 11A -0.173228 12A -0.139265 13A -0.119851 14A -0.015516 15A 0.002756 16A 0.012426 Virtual: 17A 0.098530 18A 0.119864 19A 0.120872 20A 0.145111 21A 0.177200 22A 0.182238 23A 0.188194 24A 0.193254 25A 0.198252 26A 0.199297 27A 0.205671 28A 0.244733 29A 0.246171 30A 0.253174 31A 0.282758 32A 0.286550 33A 0.288265 34A 0.307428 35A 0.318873 36A 0.336109 37A 0.340391 38A 0.349578 39A 0.362661 40A 0.383672 41A 0.391267 42A 0.396001 43A 0.406035 44A 0.421622 45A 0.431772 46A 0.436820 47A 0.444785 48A 0.449842 49A 0.463700 50A 0.477802 51A 0.500065 52A 0.505075 53A 0.510443 54A 0.539953 55A 0.552146 56A 0.567506 57A 0.569780 58A 0.595859 59A 0.601779 60A 0.628721 61A 0.649451 62A 0.658482 63A 0.728745 64A 0.731583 65A 0.745478 66A 0.763713 67A 0.777064 68A 0.799197 69A 0.810049 70A 0.821271 71A 0.839571 72A 0.846072 73A 0.868205 74A 0.876204 75A 0.892633 76A 0.896870 77A 0.910264 78A 0.923188 79A 0.938314 80A 0.940477 81A 0.960676 82A 0.977637 83A 0.983682 84A 1.005974 85A 1.029342 86A 1.041266 87A 1.045086 88A 1.062927 89A 1.074147 90A 1.095161 91A 1.104426 92A 1.115750 93A 1.130678 94A 1.152762 95A 1.186308 96A 1.221405 97A 1.231149 98A 1.246771 99A 1.255678 100A 1.263284 101A 1.291068 102A 1.332739 103A 1.378551 104A 1.384900 105A 1.391140 106A 1.410271 107A 1.442727 108A 1.458943 109A 1.492738 110A 1.497384 111A 1.520557 112A 1.549593 113A 1.566534 114A 1.580052 115A 1.584454 116A 1.606889 117A 1.629336 118A 1.655166 119A 1.679591 120A 1.694830 121A 1.744792 122A 1.747123 123A 1.767825 124A 1.793736 125A 1.815837 126A 1.853940 127A 1.888953 128A 1.915933 129A 1.940314 130A 1.987290 131A 2.025167 132A 2.050186 133A 2.106653 134A 2.110124 135A 2.143028 136A 2.180872 137A 2.192700 138A 2.219381 139A 2.269337 140A 2.326259 141A 2.329396 142A 2.343810 143A 2.388583 144A 2.408229 145A 2.429886 146A 2.438130 147A 2.478892 148A 2.493223 149A 2.569011 150A 2.594363 151A 2.622877 152A 2.632749 153A 2.639073 154A 2.700415 155A 2.769343 156A 2.816566 157A 2.818609 158A 2.842355 159A 2.866604 160A 2.896617 161A 2.962440 162A 2.982883 163A 3.106604 164A 3.199999 165A 3.214198 166A 3.240026 167A 3.293558 168A 3.309303 169A 3.337576 170A 3.372306 171A 3.398720 172A 3.425859 173A 3.447024 174A 3.528419 175A 3.535107 176A 3.595095 177A 3.621181 178A 3.653484 179A 3.689415 180A 3.723966 181A 3.726465 182A 3.804160 183A 3.818187 184A 3.854462 185A 3.865541 186A 3.878514 187A 3.903618 188A 3.932651 189A 4.015698 190A 4.037700 191A 4.077221 192A 4.106338 193A 4.162735 194A 4.237348 195A 4.266635 196A 4.298272 197A 4.341159 198A 4.394291 199A 4.468118 200A 4.510744 201A 4.536381 202A 4.561903 203A 4.576587 204A 4.681201 205A 4.697872 206A 4.740394 207A 4.762687 208A 4.886240 209A 4.900609 210A 4.930490 211A 5.030439 212A 5.060672 213A 5.117670 214A 5.283543 215A 5.309996 216A 5.360707 217A 5.387546 218A 5.490440 219A 5.673011 220A 5.766743 221A 5.801588 222A 5.827349 223A 5.964308 224A 6.291824 225A 6.303654 226A 6.318818 227A 6.344425 228A 6.396098 229A 6.411790 230A 6.512613 231A 6.532928 232A 6.550734 233A 6.637745 234A 6.683981 235A 6.748351 236A 6.807566 237A 6.848462 238A 6.891937 239A 6.905201 240A 6.930738 241A 7.082789 242A 7.133274 243A 7.182573 244A 7.234134 245A 7.257195 246A 7.367746 247A 7.406799 248A 7.477628 249A 7.551855 250A 13.410936 251A 13.991434 252A 15.730409 253A 17.293385 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714952643746 => Energetics <= Nuclear Repulsion Energy = 110.9893980734583891 One-Electron Energy = -539.1949360068224451 Two-Electron Energy = 228.8973033870506697 DFT Exchange-Correlation Energy = -29.0552637101240769 Empirical Dispersion Energy = -0.0036512700000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671495264374585 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5658 Electronic Dipole Moment: (a.u.) X: -0.4669 Y: 1.7277 Z: 3.5450 Dipole Moment: (a.u.) X: 0.1270 Y: -0.5227 Z: -1.0208 Total: 1.1539 Dipole Moment: (Debye) X: 0.3227 Y: -1.3286 Z: -2.5947 Total: 2.9329 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:43:15 2022 Module time: user time = 59.59 seconds = 0.99 minutes system time = 0.48 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 1811.76 seconds = 30.20 minutes system time = 17.00 seconds = 0.28 minutes total time = 881 seconds = 14.68 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:43:15 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112105518982 12.000000000000 H 0.154279225464 0.122143820640 -2.062405025562 1.007825032070 H -0.653882357988 -1.360936298411 -1.480594213065 1.007825032070 H 1.133802831218 -1.164805812809 -1.333397856330 1.007825032070 Nuclear repulsion = 110.989398073458389 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4942 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000247922944 0.000111138579 0.000186466292 2 -0.000256805220 -0.000036648536 0.000172337691 3 -0.000150692530 0.000538484779 -0.000407109537 4 -0.000014650261 -0.000018383231 -0.000496382527 5 0.000009159102 -0.000289054482 0.000555878601 6 0.000063011298 -0.000142105852 0.000008517657 7 0.000108454388 -0.000207334481 -0.000048001674 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:43:22 2022 Module time: user time = 18.18 seconds = 0.30 minutes system time = 0.22 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1830.08 seconds = 30.50 minutes system time = 17.23 seconds = 0.29 minutes total time = 888 seconds = 14.80 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 24 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112569571091 12.000000000000 H 0.154641852165 0.120833162651 -2.067052793361 1.007825032070 H -0.654005186319 -1.360492681288 -1.481459660497 1.007825032070 H 1.133563032847 -1.163938771942 -1.333410030057 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32980 C = 0.18156 [cm^-1] Rotational constants: A = 11256.66739 B = 9887.15932 C = 5442.98105 [MHz] Nuclear repulsion = 110.979315351383136 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6612637350E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64046932426689 -2.32640e+02 3.57240e-02 @DF-RKS iter 1: -228.26945834783663 4.37101e+00 5.95800e-03 @DF-RKS iter 2: -228.17092897732647 9.85294e-02 7.35811e-03 DIIS @DF-RKS iter 3: -228.36257060305604 -1.91642e-01 1.03897e-03 DIIS @DF-RKS iter 4: -228.36681722379205 -4.24662e-03 3.01975e-04 DIIS @DF-RKS iter 5: -228.36692692120309 -1.09697e-04 2.68453e-04 DIIS @DF-RKS iter 6: -228.36713065635121 -2.03735e-04 7.47480e-05 DIIS @DF-RKS iter 7: -228.36714731064112 -1.66543e-05 2.65210e-05 DIIS @DF-RKS iter 8: -228.36714904982910 -1.73919e-06 9.91279e-06 DIIS @DF-RKS iter 9: -228.36714938679859 -3.36969e-07 9.09112e-07 DIIS @DF-RKS iter 10: -228.36714938964582 -2.84723e-09 2.09005e-07 DIIS @DF-RKS iter 11: -228.36714938980555 -1.59730e-10 4.53079e-08 DIIS @DF-RKS iter 12: -228.36714938981476 -9.20863e-12 7.58649e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497840 2A -18.496968 3A -9.766772 4A -9.703394 5A -0.728707 6A -0.648805 7A -0.461357 8A -0.249155 9A -0.200446 10A -0.190982 11A -0.173323 12A -0.139362 13A -0.119853 14A -0.015583 15A 0.002724 16A 0.012339 Virtual: 17A 0.098507 18A 0.119857 19A 0.120865 20A 0.145120 21A 0.177194 22A 0.182230 23A 0.188200 24A 0.193171 25A 0.198231 26A 0.199312 27A 0.205611 28A 0.244706 29A 0.246214 30A 0.253219 31A 0.282706 32A 0.286548 33A 0.288253 34A 0.307429 35A 0.318859 36A 0.336052 37A 0.340411 38A 0.349354 39A 0.362525 40A 0.383598 41A 0.391296 42A 0.396067 43A 0.406038 44A 0.421574 45A 0.431682 46A 0.436813 47A 0.444793 48A 0.449874 49A 0.463434 50A 0.477764 51A 0.499909 52A 0.505072 53A 0.510380 54A 0.539927 55A 0.552567 56A 0.567423 57A 0.569566 58A 0.595848 59A 0.601724 60A 0.628687 61A 0.649584 62A 0.658552 63A 0.728784 64A 0.731590 65A 0.745445 66A 0.763052 67A 0.777018 68A 0.799166 69A 0.810103 70A 0.821197 71A 0.839519 72A 0.846034 73A 0.868249 74A 0.876138 75A 0.892514 76A 0.896811 77A 0.910278 78A 0.923061 79A 0.938367 80A 0.940591 81A 0.960564 82A 0.977757 83A 0.983782 84A 1.005718 85A 1.029185 86A 1.041004 87A 1.045148 88A 1.062838 89A 1.073777 90A 1.095474 91A 1.104558 92A 1.115570 93A 1.130567 94A 1.152633 95A 1.186310 96A 1.221254 97A 1.230911 98A 1.246672 99A 1.255333 100A 1.263346 101A 1.290690 102A 1.332394 103A 1.378483 104A 1.384864 105A 1.390827 106A 1.410323 107A 1.442739 108A 1.458852 109A 1.492582 110A 1.497290 111A 1.520204 112A 1.549566 113A 1.566590 114A 1.579876 115A 1.584333 116A 1.607082 117A 1.628660 118A 1.655184 119A 1.679027 120A 1.695430 121A 1.744758 122A 1.747065 123A 1.767145 124A 1.793935 125A 1.815376 126A 1.853963 127A 1.888323 128A 1.916061 129A 1.940025 130A 1.987440 131A 2.024300 132A 2.050035 133A 2.106481 134A 2.109568 135A 2.142834 136A 2.180925 137A 2.193037 138A 2.219224 139A 2.269807 140A 2.326495 141A 2.329499 142A 2.343900 143A 2.388417 144A 2.408246 145A 2.429865 146A 2.438035 147A 2.479058 148A 2.493099 149A 2.568599 150A 2.594434 151A 2.622748 152A 2.632623 153A 2.639088 154A 2.700776 155A 2.769007 156A 2.816554 157A 2.818495 158A 2.842254 159A 2.866490 160A 2.896032 161A 2.961696 162A 2.982477 163A 3.106546 164A 3.200425 165A 3.213876 166A 3.239902 167A 3.293406 168A 3.309273 169A 3.337363 170A 3.372587 171A 3.398779 172A 3.425883 173A 3.446115 174A 3.527601 175A 3.534486 176A 3.595997 177A 3.621400 178A 3.653319 179A 3.688818 180A 3.723223 181A 3.726574 182A 3.804464 183A 3.818453 184A 3.853465 185A 3.865191 186A 3.878434 187A 3.903308 188A 3.932453 189A 4.015297 190A 4.037006 191A 4.076940 192A 4.106331 193A 4.162070 194A 4.236674 195A 4.265333 196A 4.298381 197A 4.341922 198A 4.390970 199A 4.468276 200A 4.511125 201A 4.534711 202A 4.560687 203A 4.576451 204A 4.681217 205A 4.697474 206A 4.739975 207A 4.762452 208A 4.885659 209A 4.899703 210A 4.929389 211A 5.028705 212A 5.060353 213A 5.115592 214A 5.279080 215A 5.307781 216A 5.361701 217A 5.385594 218A 5.491216 219A 5.668687 220A 5.764559 221A 5.800819 222A 5.828026 223A 5.964342 224A 6.291726 225A 6.303695 226A 6.318747 227A 6.344354 228A 6.396188 229A 6.411714 230A 6.512502 231A 6.532846 232A 6.550718 233A 6.637851 234A 6.683910 235A 6.748462 236A 6.807559 237A 6.848362 238A 6.892082 239A 6.905166 240A 6.930663 241A 7.082824 242A 7.133711 243A 7.182606 244A 7.234125 245A 7.257177 246A 7.367599 247A 7.406690 248A 7.478210 249A 7.551697 250A 13.414129 251A 13.995893 252A 15.721321 253A 17.287267 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714938981476 => Energetics <= Nuclear Repulsion Energy = 110.9793153513831356 One-Electron Energy = -539.1743390094222832 Two-Electron Energy = 228.8862582621752892 DFT Exchange-Correlation Energy = -29.0547334839509190 Empirical Dispersion Energy = -0.0036505100000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671493898147560 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5710 Electronic Dipole Moment: (a.u.) X: -0.4669 Y: 1.7278 Z: 3.5515 Dipole Moment: (a.u.) X: 0.1269 Y: -0.5226 Z: -1.0195 Total: 1.1526 Dipole Moment: (Debye) X: 0.3226 Y: -1.3283 Z: -2.5912 Total: 2.9296 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:43:52 2022 Module time: user time = 59.48 seconds = 0.99 minutes system time = 0.45 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 1889.71 seconds = 31.50 minutes system time = 17.68 seconds = 0.29 minutes total time = 918 seconds = 15.30 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:43:52 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112569571091 12.000000000000 H 0.154641852165 0.120833162651 -2.067052793361 1.007825032070 H -0.654005186319 -1.360492681288 -1.481459660497 1.007825032070 H 1.133563032847 -1.163938771942 -1.333410030057 1.007825032070 Nuclear repulsion = 110.979315351383136 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000138529288 0.000091281964 0.000047296606 2 -0.000145506769 0.000002844815 0.000027288784 3 0.000123368877 -0.000466701138 0.000673015652 4 0.000008988481 -0.000147737761 0.000063911675 5 0.000017363278 0.000410441355 -0.000667658189 6 0.000047651043 -0.000010838262 -0.000102410139 7 -0.000183460761 0.000076145400 -0.000069145233 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:43:59 2022 Module time: user time = 18.61 seconds = 0.31 minutes system time = 0.22 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1908.47 seconds = 31.81 minutes system time = 17.91 seconds = 0.30 minutes total time = 925 seconds = 15.42 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 25 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.152934034464 0.121485167060 -2.064931683406 1.007825032070 H -0.653263218309 -1.359539888338 -1.481484160069 1.007825032070 H 1.134528882539 -1.165543569301 -1.332743945960 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32985 C = 0.18158 [cm^-1] Rotational constants: A = 11256.59128 B = 9888.57991 C = 5443.64241 [MHz] Nuclear repulsion = 110.983358524175372 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 150 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6536387986E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64054573285478 -2.32641e+02 3.57242e-02 @DF-RKS iter 1: -228.26942921090287 4.37112e+00 5.95860e-03 @DF-RKS iter 2: -228.17087687778937 9.85523e-02 7.35920e-03 DIIS @DF-RKS iter 3: -228.36256872613660 -1.91692e-01 1.03917e-03 DIIS @DF-RKS iter 4: -228.36681199573903 -4.24327e-03 3.04370e-04 DIIS @DF-RKS iter 5: -228.36692027978475 -1.08284e-04 2.71910e-04 DIIS @DF-RKS iter 6: -228.36712982941057 -2.09550e-04 7.44809e-05 DIIS @DF-RKS iter 7: -228.36714640980270 -1.65804e-05 2.63657e-05 DIIS @DF-RKS iter 8: -228.36714812462876 -1.71483e-06 9.90032e-06 DIIS @DF-RKS iter 9: -228.36714846067244 -3.36044e-07 9.06326e-07 DIIS @DF-RKS iter 10: -228.36714846350378 -2.83134e-09 2.07234e-07 DIIS @DF-RKS iter 11: -228.36714846365930 -1.55524e-10 4.52802e-08 DIIS @DF-RKS iter 12: -228.36714846366812 -8.81073e-12 7.48147e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497828 2A -18.496936 3A -9.766746 4A -9.703342 5A -0.728655 6A -0.648735 7A -0.461441 8A -0.249112 9A -0.200694 10A -0.190929 11A -0.173276 12A -0.139306 13A -0.119863 14A -0.015551 15A 0.002740 16A 0.012382 Virtual: 17A 0.098516 18A 0.119853 19A 0.120873 20A 0.145115 21A 0.177192 22A 0.182237 23A 0.188193 24A 0.193191 25A 0.198235 26A 0.199308 27A 0.205628 28A 0.244713 29A 0.246234 30A 0.253165 31A 0.282765 32A 0.286536 33A 0.288256 34A 0.307395 35A 0.318857 36A 0.336076 37A 0.340397 38A 0.349419 39A 0.362629 40A 0.383587 41A 0.391308 42A 0.396019 43A 0.406048 44A 0.421573 45A 0.431739 46A 0.436862 47A 0.444815 48A 0.449782 49A 0.463566 50A 0.477752 51A 0.499987 52A 0.505013 53A 0.510470 54A 0.539905 55A 0.552357 56A 0.567458 57A 0.569654 58A 0.595867 59A 0.601748 60A 0.628695 61A 0.649500 62A 0.658489 63A 0.728783 64A 0.731527 65A 0.745492 66A 0.763375 67A 0.777001 68A 0.799136 69A 0.810038 70A 0.821289 71A 0.839569 72A 0.845944 73A 0.868153 74A 0.876154 75A 0.892573 76A 0.896881 77A 0.910295 78A 0.923049 79A 0.938343 80A 0.940526 81A 0.960802 82A 0.977721 83A 0.983692 84A 1.005830 85A 1.029343 86A 1.041055 87A 1.045051 88A 1.062794 89A 1.074021 90A 1.095404 91A 1.104606 92A 1.115601 93A 1.130691 94A 1.152637 95A 1.186249 96A 1.221254 97A 1.231074 98A 1.246751 99A 1.255454 100A 1.263213 101A 1.290989 102A 1.332526 103A 1.378365 104A 1.384900 105A 1.390946 106A 1.410326 107A 1.442722 108A 1.458941 109A 1.492710 110A 1.497321 111A 1.520441 112A 1.549362 113A 1.566704 114A 1.579792 115A 1.584396 116A 1.606918 117A 1.628984 118A 1.655225 119A 1.679274 120A 1.695089 121A 1.744736 122A 1.747020 123A 1.767420 124A 1.793911 125A 1.815463 126A 1.853981 127A 1.888620 128A 1.916053 129A 1.940342 130A 1.987372 131A 2.024683 132A 2.049821 133A 2.106604 134A 2.109808 135A 2.142956 136A 2.180967 137A 2.192782 138A 2.219415 139A 2.269499 140A 2.326213 141A 2.329494 142A 2.343812 143A 2.388466 144A 2.408109 145A 2.429893 146A 2.438086 147A 2.479056 148A 2.493161 149A 2.568904 150A 2.594294 151A 2.622978 152A 2.632534 153A 2.639016 154A 2.700483 155A 2.769341 156A 2.816410 157A 2.818576 158A 2.842220 159A 2.866555 160A 2.896337 161A 2.961584 162A 2.983015 163A 3.106553 164A 3.200162 165A 3.214196 166A 3.240157 167A 3.293545 168A 3.309281 169A 3.337218 170A 3.372466 171A 3.398784 172A 3.425840 173A 3.446603 174A 3.528030 175A 3.534700 176A 3.595786 177A 3.621159 178A 3.653234 179A 3.688910 180A 3.723484 181A 3.726521 182A 3.804546 183A 3.818503 184A 3.854141 185A 3.865104 186A 3.878607 187A 3.903185 188A 3.932491 189A 4.014997 190A 4.037334 191A 4.076579 192A 4.106728 193A 4.162447 194A 4.236858 195A 4.265989 196A 4.298334 197A 4.341696 198A 4.392667 199A 4.468196 200A 4.511032 201A 4.535673 202A 4.560680 203A 4.576045 204A 4.681400 205A 4.697442 206A 4.739783 207A 4.762588 208A 4.884905 209A 4.900341 210A 4.930559 211A 5.029420 212A 5.061099 213A 5.115662 214A 5.281097 215A 5.308890 216A 5.361557 217A 5.385703 218A 5.490823 219A 5.670539 220A 5.765595 221A 5.801026 222A 5.827339 223A 5.964282 224A 6.291774 225A 6.303546 226A 6.318718 227A 6.344031 228A 6.396925 229A 6.411381 230A 6.512571 231A 6.532848 232A 6.550672 233A 6.637797 234A 6.683967 235A 6.748369 236A 6.807534 237A 6.848401 238A 6.891923 239A 6.905161 240A 6.930719 241A 7.082780 242A 7.133550 243A 7.182637 244A 7.234119 245A 7.257171 246A 7.367669 247A 7.406850 248A 7.477964 249A 7.551806 250A 13.412365 251A 13.993808 252A 15.724578 253A 17.290359 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714846366812 => Energetics <= Nuclear Repulsion Energy = 110.9833585241753724 One-Electron Energy = -539.1826802753879520 Two-Electron Energy = 228.8907423803346717 DFT Exchange-Correlation Energy = -29.0549182227902243 Empirical Dispersion Energy = -0.0036508700000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671484636681157 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: (a.u.) X: -0.4678 Y: 1.7277 Z: 3.5483 Dipole Moment: (a.u.) X: 0.1260 Y: -0.5227 Z: -1.0201 Total: 1.1532 Dipole Moment: (Debye) X: 0.3202 Y: -1.3287 Z: -2.5929 Total: 2.9310 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:44:30 2022 Module time: user time = 59.68 seconds = 0.99 minutes system time = 0.53 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 1968.29 seconds = 32.80 minutes system time = 18.44 seconds = 0.31 minutes total time = 956 seconds = 15.93 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:44:30 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.152934034464 0.121485167060 -2.064931683406 1.007825032070 H -0.653263218309 -1.359539888338 -1.481484160069 1.007825032070 H 1.134528882539 -1.165543569301 -1.332743945960 1.007825032070 Nuclear repulsion = 110.983358524175372 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 150 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000208993487 0.000107788874 0.000113365298 2 -0.000186071884 -0.000015385347 0.000103008862 3 -0.000960243387 -0.000100429788 0.000113387306 4 -0.000027108773 -0.000092936150 -0.000217962511 5 -0.000216729983 0.000112535077 -0.000137145150 6 0.000575643296 0.000458821202 -0.000029865123 7 0.000612277491 -0.000514701794 0.000027159061 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:44:37 2022 Module time: user time = 18.04 seconds = 0.30 minutes system time = 0.23 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1986.47 seconds = 33.11 minutes system time = 18.69 seconds = 0.31 minutes total time = 963 seconds = 16.05 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 26 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.155987043166 0.121491816231 -2.064526135516 1.007825032070 H -0.654624325998 -1.361889091361 -1.480569713493 1.007825032070 H 1.132836981526 -1.163201015450 -1.334063940426 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32988 C = 0.18157 [cm^-1] Rotational constants: A = 11256.84954 B = 9889.48506 C = 5443.43024 [MHz] Nuclear repulsion = 110.985356754586789 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6543307797E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64076568013152 -2.32641e+02 3.57268e-02 @DF-RKS iter 1: -228.26941144104023 4.37135e+00 5.95900e-03 @DF-RKS iter 2: -228.17080418923632 9.86073e-02 7.36048e-03 DIIS @DF-RKS iter 3: -228.36257035645261 -1.91766e-01 1.03885e-03 DIIS @DF-RKS iter 4: -228.36682104930162 -4.25069e-03 2.99408e-04 DIIS @DF-RKS iter 5: -228.36693004710139 -1.08998e-04 2.65950e-04 DIIS @DF-RKS iter 6: -228.36712973472785 -1.99688e-04 7.46306e-05 DIIS @DF-RKS iter 7: -228.36714627112215 -1.65364e-05 2.66744e-05 DIIS @DF-RKS iter 8: -228.36714803658330 -1.76546e-06 9.89564e-06 DIIS @DF-RKS iter 9: -228.36714837268298 -3.36100e-07 9.08683e-07 DIIS @DF-RKS iter 10: -228.36714837552725 -2.84427e-09 2.07829e-07 DIIS @DF-RKS iter 11: -228.36714837568502 -1.57769e-10 4.52710e-08 DIIS @DF-RKS iter 12: -228.36714837569323 -8.21387e-12 7.46001e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497805 2A -18.496954 3A -9.766744 4A -9.703286 5A -0.728653 6A -0.648734 7A -0.461476 8A -0.249119 9A -0.200644 10A -0.191000 11A -0.173275 12A -0.139322 13A -0.119842 14A -0.015548 15A 0.002740 16A 0.012382 Virtual: 17A 0.098521 18A 0.119867 19A 0.120865 20A 0.145117 21A 0.177202 22A 0.182232 23A 0.188201 24A 0.193234 25A 0.198248 26A 0.199301 27A 0.205655 28A 0.244724 29A 0.246151 30A 0.253228 31A 0.282699 32A 0.286562 33A 0.288262 34A 0.307462 35A 0.318875 36A 0.336085 37A 0.340405 38A 0.349512 39A 0.362560 40A 0.383683 41A 0.391254 42A 0.396048 43A 0.406024 44A 0.421624 45A 0.431715 46A 0.436767 47A 0.444767 48A 0.449935 49A 0.463568 50A 0.477814 51A 0.499986 52A 0.505135 53A 0.510352 54A 0.539976 55A 0.552353 56A 0.567473 57A 0.569693 58A 0.595840 59A 0.601756 60A 0.628712 61A 0.649536 62A 0.658545 63A 0.728744 64A 0.731651 65A 0.745430 66A 0.763390 67A 0.777081 68A 0.799227 69A 0.810114 70A 0.821178 71A 0.839522 72A 0.846161 73A 0.868300 74A 0.876188 75A 0.892575 76A 0.896800 77A 0.910244 78A 0.923201 79A 0.938339 80A 0.940536 81A 0.960446 82A 0.977673 83A 0.983772 84A 1.005861 85A 1.029187 86A 1.041212 87A 1.045179 88A 1.062974 89A 1.073898 90A 1.095232 91A 1.104382 92A 1.115719 93A 1.130554 94A 1.152758 95A 1.186363 96A 1.221399 97A 1.230985 98A 1.246687 99A 1.255555 100A 1.263431 101A 1.290772 102A 1.332605 103A 1.378667 104A 1.384872 105A 1.391011 106A 1.410269 107A 1.442746 108A 1.458854 109A 1.492611 110A 1.497348 111A 1.520316 112A 1.549797 113A 1.566417 114A 1.580139 115A 1.584391 116A 1.607051 117A 1.629011 118A 1.655125 119A 1.679350 120A 1.695165 121A 1.744809 122A 1.747168 123A 1.767552 124A 1.793756 125A 1.815751 126A 1.853922 127A 1.888655 128A 1.915943 129A 1.939999 130A 1.987363 131A 2.024782 132A 2.050397 133A 2.106384 134A 2.110027 135A 2.142911 136A 2.180835 137A 2.192955 138A 2.219190 139A 2.269659 140A 2.326553 141A 2.329398 142A 2.343900 143A 2.388534 144A 2.408368 145A 2.429859 146A 2.438079 147A 2.478893 148A 2.493161 149A 2.568706 150A 2.594505 151A 2.622646 152A 2.632838 153A 2.639146 154A 2.700710 155A 2.769008 156A 2.816670 157A 2.818572 158A 2.842399 159A 2.866539 160A 2.896295 161A 2.962551 162A 2.982344 163A 3.106597 164A 3.200262 165A 3.213875 166A 3.239776 167A 3.293415 168A 3.309298 169A 3.337725 170A 3.372425 171A 3.398714 172A 3.425907 173A 3.446536 174A 3.527998 175A 3.534893 176A 3.595295 177A 3.621418 178A 3.653571 179A 3.689322 180A 3.723632 181A 3.726576 182A 3.804074 183A 3.818110 184A 3.853815 185A 3.865622 186A 3.878336 187A 3.903757 188A 3.932633 189A 4.016007 190A 4.037373 191A 4.077585 192A 4.105935 193A 4.162359 194A 4.237157 195A 4.265965 196A 4.298327 197A 4.341393 198A 4.392588 199A 4.468185 200A 4.510838 201A 4.535391 202A 4.561939 203A 4.576999 204A 4.681025 205A 4.697909 206A 4.740596 207A 4.762549 208A 4.886958 209A 4.900007 210A 4.929344 211A 5.029736 212A 5.059936 213A 5.117547 214A 5.281519 215A 5.308887 216A 5.360860 217A 5.387421 218A 5.490837 219A 5.671093 220A 5.765609 221A 5.801418 222A 5.828242 223A 5.964370 224A 6.291775 225A 6.303801 226A 6.318844 227A 6.344745 228A 6.395347 229A 6.412145 230A 6.512543 231A 6.532926 232A 6.550780 233A 6.637800 234A 6.683924 235A 6.748444 236A 6.807590 237A 6.848424 238A 6.892097 239A 6.905206 240A 6.930683 241A 7.082834 242A 7.133439 243A 7.182544 244A 7.234141 245A 7.257200 246A 7.367675 247A 7.406639 248A 7.477875 249A 7.551747 250A 13.412700 251A 13.993549 252A 15.727206 253A 17.290269 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714837569323 => Energetics <= Nuclear Repulsion Energy = 110.9853567545867890 One-Electron Energy = -539.1865949269385965 Two-Electron Energy = 228.8928204839299667 DFT Exchange-Correlation Energy = -29.0550797772714127 Empirical Dispersion Energy = -0.0036509100000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671483756932332 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: (a.u.) X: -0.4659 Y: 1.7279 Z: 3.5482 Dipole Moment: (a.u.) X: 0.1279 Y: -0.5225 Z: -1.0202 Total: 1.1533 Dipole Moment: (Debye) X: 0.3251 Y: -1.3281 Z: -2.5930 Total: 2.9315 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:45:07 2022 Module time: user time = 59.19 seconds = 0.99 minutes system time = 0.47 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 2045.80 seconds = 34.10 minutes system time = 19.16 seconds = 0.32 minutes total time = 993 seconds = 16.55 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:45:07 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.155987043166 0.121491816231 -2.064526135516 1.007825032070 H -0.654624325998 -1.361889091361 -1.480569713493 1.007825032070 H 1.132836981526 -1.163201015450 -1.334063940426 1.007825032070 Nuclear repulsion = 110.985356754586789 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000177442537 0.000094641244 0.000120343853 2 -0.000216252135 -0.000018403768 0.000096577899 3 0.000934256823 0.000163118209 0.000151252940 4 0.000021386227 -0.000073136213 -0.000213429639 5 0.000243073241 0.000012219328 0.000023768375 6 -0.000461472032 -0.000608568947 -0.000062773305 7 -0.000691859350 0.000385978477 -0.000143688767 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:45:14 2022 Module time: user time = 18.06 seconds = 0.30 minutes system time = 0.23 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 2064.00 seconds = 34.40 minutes system time = 19.40 seconds = 0.32 minutes total time = 1000 seconds = 16.67 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 27 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.119541483909 -2.063820024864 1.007825032070 H -0.653950280426 -1.359648676880 -1.481525341129 1.007825032070 H 1.133689440306 -1.163491097609 -1.333814423443 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37554 B = 0.32990 C = 0.18158 [cm^-1] Rotational constants: A = 11258.38373 B = 9890.23573 C = 5443.56106 [MHz] Nuclear repulsion = 110.995227672057254 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4949 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6504064053E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64165208860405 -2.32642e+02 3.57404e-02 @DF-RKS iter 1: -228.26924961757430 4.37240e+00 5.96238e-03 @DF-RKS iter 2: -228.17039341201885 9.88562e-02 7.36772e-03 DIIS @DF-RKS iter 3: -228.36257212003565 -1.92179e-01 1.03864e-03 DIIS @DF-RKS iter 4: -228.36681460824136 -4.24249e-03 3.02828e-04 DIIS @DF-RKS iter 5: -228.36692599127142 -1.11383e-04 2.68511e-04 DIIS @DF-RKS iter 6: -228.36712945744310 -2.03466e-04 7.49781e-05 DIIS @DF-RKS iter 7: -228.36714615358318 -1.66961e-05 2.66841e-05 DIIS @DF-RKS iter 8: -228.36714791918797 -1.76560e-06 9.85103e-06 DIIS @DF-RKS iter 9: -228.36714825347823 -3.34290e-07 9.10265e-07 DIIS @DF-RKS iter 10: -228.36714825633328 -2.85505e-09 2.06289e-07 DIIS @DF-RKS iter 11: -228.36714825648812 -1.54841e-10 4.52305e-08 DIIS @DF-RKS iter 12: -228.36714825649733 -9.20863e-12 7.47072e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497793 2A -18.496924 3A -9.766722 4A -9.702974 5A -0.728632 6A -0.648713 7A -0.461648 8A -0.249167 9A -0.200699 10A -0.191085 11A -0.173274 12A -0.139325 13A -0.119850 14A -0.015529 15A 0.002764 16A 0.012397 Virtual: 17A 0.098531 18A 0.119890 19A 0.120861 20A 0.145125 21A 0.177215 22A 0.182238 23A 0.188214 24A 0.193296 25A 0.198282 26A 0.199352 27A 0.205660 28A 0.244739 29A 0.246277 30A 0.253267 31A 0.282756 32A 0.286594 33A 0.288272 34A 0.307552 35A 0.318882 36A 0.336092 37A 0.340425 38A 0.349536 39A 0.362565 40A 0.383719 41A 0.391376 42A 0.396076 43A 0.406086 44A 0.421654 45A 0.431836 46A 0.436870 47A 0.444991 48A 0.449910 49A 0.463790 50A 0.477840 51A 0.500027 52A 0.505118 53A 0.510481 54A 0.540006 55A 0.552744 56A 0.567424 57A 0.569715 58A 0.595862 59A 0.601767 60A 0.628746 61A 0.649543 62A 0.658617 63A 0.728840 64A 0.731852 65A 0.745557 66A 0.763440 67A 0.777088 68A 0.799167 69A 0.810170 70A 0.821425 71A 0.839615 72A 0.846143 73A 0.868338 74A 0.876223 75A 0.892594 76A 0.897010 77A 0.910301 78A 0.923212 79A 0.938411 80A 0.940782 81A 0.960795 82A 0.977724 83A 0.983722 84A 1.006055 85A 1.029260 86A 1.041057 87A 1.045031 88A 1.063102 89A 1.073954 90A 1.095599 91A 1.104676 92A 1.115724 93A 1.130782 94A 1.152685 95A 1.186905 96A 1.221646 97A 1.231142 98A 1.246808 99A 1.255549 100A 1.263635 101A 1.291017 102A 1.332578 103A 1.378569 104A 1.384987 105A 1.391041 106A 1.410341 107A 1.442717 108A 1.458915 109A 1.492741 110A 1.497418 111A 1.520225 112A 1.549579 113A 1.566651 114A 1.580243 115A 1.584589 116A 1.607558 117A 1.629191 118A 1.655247 119A 1.679671 120A 1.695452 121A 1.745112 122A 1.747565 123A 1.767829 124A 1.794177 125A 1.816058 126A 1.854046 127A 1.888715 128A 1.916318 129A 1.940248 130A 1.987490 131A 2.025093 132A 2.050399 133A 2.106938 134A 2.110916 135A 2.143268 136A 2.181003 137A 2.193150 138A 2.219458 139A 2.270066 140A 2.327009 141A 2.329440 142A 2.343993 143A 2.388485 144A 2.408350 145A 2.430197 146A 2.438173 147A 2.479114 148A 2.493210 149A 2.568900 150A 2.594503 151A 2.622798 152A 2.632528 153A 2.639216 154A 2.700741 155A 2.769040 156A 2.816625 157A 2.818713 158A 2.842148 159A 2.866573 160A 2.895482 161A 2.961875 162A 2.982529 163A 3.106647 164A 3.200052 165A 3.213924 166A 3.240060 167A 3.293524 168A 3.309806 169A 3.337694 170A 3.372681 171A 3.399242 172A 3.426574 173A 3.446198 174A 3.528346 175A 3.535195 176A 3.595576 177A 3.621699 178A 3.653532 179A 3.689619 180A 3.724061 181A 3.726781 182A 3.804536 183A 3.818527 184A 3.854683 185A 3.865475 186A 3.878763 187A 3.903804 188A 3.933801 189A 4.016520 190A 4.037580 191A 4.077991 192A 4.107436 193A 4.162769 194A 4.237771 195A 4.266896 196A 4.298984 197A 4.342532 198A 4.393837 199A 4.469516 200A 4.511730 201A 4.536969 202A 4.563191 203A 4.577414 204A 4.681613 205A 4.698446 206A 4.740747 207A 4.763610 208A 4.887665 209A 4.900782 210A 4.932270 211A 5.031426 212A 5.062185 213A 5.119083 214A 5.282444 215A 5.309488 216A 5.364184 217A 5.389676 218A 5.492500 219A 5.673262 220A 5.767157 221A 5.804419 222A 5.832771 223A 5.964530 224A 6.291855 225A 6.303803 226A 6.318963 227A 6.344402 228A 6.396331 229A 6.412384 230A 6.512608 231A 6.532915 232A 6.550722 233A 6.637898 234A 6.684075 235A 6.748422 236A 6.807577 237A 6.848460 238A 6.892107 239A 6.905244 240A 6.930712 241A 7.082970 242A 7.133736 243A 7.182661 244A 7.234169 245A 7.257206 246A 7.367712 247A 7.406796 248A 7.478088 249A 7.551854 250A 13.412758 251A 13.995493 252A 15.735840 253A 17.296770 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714825649733 => Energetics <= Nuclear Repulsion Energy = 110.9952276720572542 One-Electron Energy = -539.2058766116256265 Two-Electron Energy = 228.9031971958644647 DFT Exchange-Correlation Energy = -29.0560454127933845 Empirical Dispersion Energy = -0.0036511000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671482564973303 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: (a.u.) X: -0.4669 Y: 1.7279 Z: 3.5470 Dipole Moment: (a.u.) X: 0.1270 Y: -0.5225 Z: -1.0214 Total: 1.1543 Dipole Moment: (Debye) X: 0.3227 Y: -1.3280 Z: -2.5961 Total: 2.9338 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:45:44 2022 Module time: user time = 59.41 seconds = 0.99 minutes system time = 0.53 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 2123.55 seconds = 35.39 minutes system time = 19.94 seconds = 0.33 minutes total time = 1030 seconds = 17.17 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:45:44 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.119541483909 -2.063820024864 1.007825032070 H -0.653950280426 -1.359648676880 -1.481525341129 1.007825032070 H 1.133689440306 -1.163491097609 -1.333814423443 1.007825032070 Nuclear repulsion = 110.995227672057254 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4949 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000188636230 0.000098115466 0.000111347175 2 -0.000197723749 -0.000019742918 0.000095877735 3 -0.000069608992 0.000436646690 -0.000594052031 4 -0.000001079599 -0.000081125232 -0.000193131206 5 0.000022045472 -0.000898012145 0.000737598006 6 0.000255627296 0.000266287668 -0.000074067790 7 -0.000191184994 0.000153540930 -0.000111624483 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:45:51 2022 Module time: user time = 18.08 seconds = 0.30 minutes system time = 0.22 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 2141.77 seconds = 35.70 minutes system time = 20.16 seconds = 0.34 minutes total time = 1037 seconds = 17.28 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 28 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.123435499382 -2.065637794059 1.007825032070 H -0.653937263880 -1.361780302819 -1.480528532434 1.007825032070 H 1.133676423760 -1.165253487142 -1.332993462944 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37543 B = 0.32982 C = 0.18158 [cm^-1] Rotational constants: A = 11255.05758 B = 9887.82822 C = 5443.51197 [MHz] Nuclear repulsion = 110.973500003745102 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4943 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6576291606E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.63965904245845 -2.32640e+02 3.57106e-02 @DF-RKS iter 1: -228.26958873005037 4.37007e+00 5.95524e-03 @DF-RKS iter 2: -228.17128435512646 9.83044e-02 7.35198e-03 DIIS @DF-RKS iter 3: -228.36256568833437 -1.91281e-01 1.03937e-03 DIIS @DF-RKS iter 4: -228.36681722606289 -4.25154e-03 3.00920e-04 DIIS @DF-RKS iter 5: -228.36692296550098 -1.05739e-04 2.69418e-04 DIIS @DF-RKS iter 6: -228.36712878023275 -2.05815e-04 7.41594e-05 DIIS @DF-RKS iter 7: -228.36714521761428 -1.64374e-05 2.63380e-05 DIIS @DF-RKS iter 8: -228.36714692981602 -1.71220e-06 9.94277e-06 DIIS @DF-RKS iter 9: -228.36714726749759 -3.37682e-07 9.04610e-07 DIIS @DF-RKS iter 10: -228.36714727031764 -2.82006e-09 2.08774e-07 DIIS @DF-RKS iter 11: -228.36714727047558 -1.57939e-10 4.53211e-08 DIIS @DF-RKS iter 12: -228.36714727048462 -9.03810e-12 7.46944e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497840 2A -18.496966 3A -9.766768 4A -9.703653 5A -0.728676 6A -0.648756 7A -0.461269 8A -0.249064 9A -0.200638 10A -0.190846 11A -0.173278 12A -0.139303 13A -0.119855 14A -0.015571 15A 0.002716 16A 0.012368 Virtual: 17A 0.098506 18A 0.119831 19A 0.120876 20A 0.145107 21A 0.177179 22A 0.182230 23A 0.188180 24A 0.193129 25A 0.198201 26A 0.199257 27A 0.205623 28A 0.244699 29A 0.246107 30A 0.253126 31A 0.282709 32A 0.286504 33A 0.288246 34A 0.307304 35A 0.318849 36A 0.336069 37A 0.340378 38A 0.349396 39A 0.362622 40A 0.383551 41A 0.391187 42A 0.395991 43A 0.405987 44A 0.421543 45A 0.431617 46A 0.436763 47A 0.444588 48A 0.449805 49A 0.463345 50A 0.477727 51A 0.499946 52A 0.505029 53A 0.510341 54A 0.539874 55A 0.551971 56A 0.567507 57A 0.569628 58A 0.595845 59A 0.601737 60A 0.628661 61A 0.649492 62A 0.658417 63A 0.728686 64A 0.731325 65A 0.745367 66A 0.763326 67A 0.776993 68A 0.799197 69A 0.809983 70A 0.821041 71A 0.839477 72A 0.845963 73A 0.868116 74A 0.876120 75A 0.892554 76A 0.896672 77A 0.910240 78A 0.923035 79A 0.938270 80A 0.940289 81A 0.960441 82A 0.977671 83A 0.983742 84A 1.005637 85A 1.029265 86A 1.041214 87A 1.045199 88A 1.062667 89A 1.073967 90A 1.095034 91A 1.104311 92A 1.115595 93A 1.130462 94A 1.152710 95A 1.185714 96A 1.221014 97A 1.230918 98A 1.246631 99A 1.255465 100A 1.262996 101A 1.290743 102A 1.332552 103A 1.378465 104A 1.384782 105A 1.390916 106A 1.410253 107A 1.442751 108A 1.458879 109A 1.492577 110A 1.497253 111A 1.520533 112A 1.549582 113A 1.566469 114A 1.579683 115A 1.584197 116A 1.606424 117A 1.628803 118A 1.655101 119A 1.678953 120A 1.694801 121A 1.744406 122A 1.746662 123A 1.767136 124A 1.793492 125A 1.815156 126A 1.853856 127A 1.888559 128A 1.915678 129A 1.940093 130A 1.987242 131A 2.024378 132A 2.049823 133A 2.106161 134A 2.108804 135A 2.142601 136A 2.180801 137A 2.192588 138A 2.219146 139A 2.269083 140A 2.325738 141A 2.329464 142A 2.343727 143A 2.388516 144A 2.408127 145A 2.429553 146A 2.437996 147A 2.478836 148A 2.493112 149A 2.568710 150A 2.594298 151A 2.622822 152A 2.632846 153A 2.638947 154A 2.700449 155A 2.769312 156A 2.816496 157A 2.818394 158A 2.842459 159A 2.866520 160A 2.897155 161A 2.962259 162A 2.982837 163A 3.106501 164A 3.200370 165A 3.214146 166A 3.239874 167A 3.293432 168A 3.308765 169A 3.337249 170A 3.372205 171A 3.398243 172A 3.425184 173A 3.446942 174A 3.527682 175A 3.534399 176A 3.595508 177A 3.620877 178A 3.653268 179A 3.688613 180A 3.723141 181A 3.726256 182A 3.804085 183A 3.818113 184A 3.853241 185A 3.865262 186A 3.878176 187A 3.903118 188A 3.931342 189A 4.014489 190A 4.037136 191A 4.076143 192A 4.105252 193A 4.162048 194A 4.236240 195A 4.265058 196A 4.297667 197A 4.340562 198A 4.391412 199A 4.466895 200A 4.510137 201A 4.534116 202A 4.559398 203A 4.575630 204A 4.680810 205A 4.696910 206A 4.739632 207A 4.761535 208A 4.884226 209A 4.899538 210A 4.927632 211A 5.027742 212A 5.058834 213A 5.114168 214A 5.280163 215A 5.308308 216A 5.358166 217A 5.383505 218A 5.489181 219A 5.668393 220A 5.764065 221A 5.798089 222A 5.822671 223A 5.964127 224A 6.291692 225A 6.303542 226A 6.318601 227A 6.344374 228A 6.395916 229A 6.411152 230A 6.512506 231A 6.532860 232A 6.550729 233A 6.637699 234A 6.683817 235A 6.748391 236A 6.807548 237A 6.848364 238A 6.891912 239A 6.905124 240A 6.930690 241A 7.082645 242A 7.133254 243A 7.182519 244A 7.234090 245A 7.257165 246A 7.367632 247A 7.406693 248A 7.477750 249A 7.551698 250A 13.412304 251A 13.991851 252A 15.715857 253A 17.283912 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714727048462 => Energetics <= Nuclear Repulsion Energy = 110.9735000037451016 One-Electron Energy = -539.1634209730309522 Two-Electron Energy = 228.8803784500627501 DFT Exchange-Correlation Energy = -29.0539540712615647 Empirical Dispersion Energy = -0.0036506800000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671472704846224 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: (a.u.) X: -0.4669 Y: 1.7276 Z: 3.5495 Dipole Moment: (a.u.) X: 0.1269 Y: -0.5228 Z: -1.0189 Total: 1.1522 Dipole Moment: (Debye) X: 0.3226 Y: -1.3288 Z: -2.5898 Total: 2.9287 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:46:22 2022 Module time: user time = 59.07 seconds = 0.98 minutes system time = 0.49 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 2200.99 seconds = 36.68 minutes system time = 20.66 seconds = 0.34 minutes total time = 1068 seconds = 17.80 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:46:22 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.123435499382 -2.065637794059 1.007825032070 H -0.653937263880 -1.361780302819 -1.480528532434 1.007825032070 H 1.133676423760 -1.165253487142 -1.332993462944 1.007825032070 Nuclear repulsion = 110.973500003745102 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 151 Max Points = 4943 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000197790672 0.000104335774 0.000122328858 2 -0.000204613386 -0.000014014453 0.000103669514 3 0.000041543284 -0.000360177591 0.000849710689 4 -0.000004583267 -0.000085220460 -0.000238129020 5 0.000004376027 0.001013763320 -0.000840353666 6 -0.000143964632 -0.000418361846 -0.000019604532 7 0.000116073352 -0.000284497612 -0.000005567705 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:46:29 2022 Module time: user time = 18.16 seconds = 0.30 minutes system time = 0.18 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 2219.29 seconds = 36.99 minutes system time = 20.84 seconds = 0.35 minutes total time = 1075 seconds = 17.92 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 29 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.121488491645 -2.064728909461 1.007825032070 H -0.655790068461 -1.360917275964 -1.481179404736 1.007825032070 H 1.135529228340 -1.164169506261 -1.333251475238 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37543 B = 0.32986 C = 0.18156 [cm^-1] Rotational constants: A = 11255.02273 B = 9888.98275 C = 5443.15361 [MHz] Nuclear repulsion = 110.973731604374322 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4949 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6574280013E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.63948913888197 -2.32639e+02 3.57104e-02 @DF-RKS iter 1: -228.26957617979593 4.36991e+00 5.95550e-03 @DF-RKS iter 2: -228.17125763444295 9.83185e-02 7.35239e-03 DIIS @DF-RKS iter 3: -228.36256236311840 -1.91305e-01 1.03979e-03 DIIS @DF-RKS iter 4: -228.36681678612428 -4.25442e-03 3.01483e-04 DIIS @DF-RKS iter 5: -228.36692373695624 -1.06951e-04 2.69433e-04 DIIS @DF-RKS iter 6: -228.36712943918673 -2.05702e-04 7.43563e-05 DIIS @DF-RKS iter 7: -228.36714595779404 -1.65186e-05 2.63815e-05 DIIS @DF-RKS iter 8: -228.36714767547701 -1.71768e-06 9.94767e-06 DIIS @DF-RKS iter 9: -228.36714801386231 -3.38385e-07 9.03445e-07 DIIS @DF-RKS iter 10: -228.36714801667719 -2.81489e-09 2.06429e-07 DIIS @DF-RKS iter 11: -228.36714801683115 -1.53960e-10 4.52664e-08 DIIS @DF-RKS iter 12: -228.36714801684016 -9.00968e-12 7.47983e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497841 2A -18.496971 3A -9.766771 4A -9.703655 5A -0.728679 6A -0.648760 7A -0.461275 8A -0.249054 9A -0.200565 10A -0.190909 11A -0.173274 12A -0.139324 13A -0.119827 14A -0.015573 15A 0.002708 16A 0.012364 Virtual: 17A 0.098511 18A 0.119865 19A 0.120848 20A 0.145108 21A 0.177190 22A 0.182222 23A 0.188193 24A 0.193199 25A 0.198205 26A 0.199298 27A 0.205534 28A 0.244704 29A 0.246053 30A 0.253168 31A 0.282649 32A 0.286491 33A 0.288230 34A 0.307409 35A 0.318863 36A 0.336059 37A 0.340384 38A 0.349540 39A 0.362498 40A 0.383595 41A 0.391269 42A 0.395885 43A 0.405980 44A 0.421484 45A 0.431680 46A 0.436667 47A 0.444604 48A 0.449753 49A 0.463445 50A 0.477744 51A 0.499932 52A 0.504995 53A 0.510409 54A 0.539850 55A 0.552339 56A 0.567420 57A 0.569560 58A 0.595844 59A 0.601696 60A 0.628660 61A 0.649529 62A 0.658391 63A 0.728712 64A 0.731375 65A 0.745252 66A 0.763354 67A 0.776972 68A 0.799198 69A 0.810048 70A 0.821159 71A 0.839388 72A 0.845938 73A 0.868130 74A 0.876142 75A 0.892511 76A 0.896635 77A 0.910101 78A 0.922994 79A 0.938324 80A 0.940462 81A 0.960483 82A 0.977645 83A 0.983552 84A 1.005812 85A 1.029149 86A 1.041089 87A 1.044971 88A 1.062920 89A 1.073924 90A 1.094974 91A 1.104310 92A 1.115544 93A 1.130510 94A 1.152460 95A 1.186267 96A 1.221228 97A 1.230880 98A 1.246534 99A 1.254918 100A 1.263117 101A 1.290824 102A 1.332470 103A 1.378549 104A 1.384867 105A 1.390927 106A 1.410254 107A 1.442672 108A 1.458795 109A 1.492605 110A 1.497245 111A 1.520683 112A 1.549203 113A 1.566080 114A 1.579937 115A 1.584366 116A 1.606715 117A 1.628751 118A 1.654953 119A 1.679226 120A 1.694889 121A 1.744340 122A 1.746726 123A 1.767222 124A 1.793435 125A 1.815198 126A 1.853571 127A 1.888288 128A 1.915835 129A 1.939796 130A 1.987103 131A 2.024631 132A 2.050089 133A 2.105731 134A 2.109680 135A 2.142654 136A 2.180924 137A 2.192796 138A 2.219203 139A 2.269249 140A 2.325773 141A 2.329266 142A 2.343779 143A 2.388367 144A 2.407971 145A 2.429741 146A 2.438092 147A 2.478871 148A 2.493155 149A 2.568701 150A 2.594331 151A 2.622834 152A 2.632475 153A 2.639145 154A 2.700386 155A 2.768958 156A 2.816511 157A 2.818765 158A 2.842407 159A 2.866499 160A 2.896882 161A 2.962410 162A 2.982940 163A 3.106519 164A 3.200091 165A 3.214023 166A 3.239813 167A 3.293149 168A 3.308789 169A 3.337029 170A 3.372040 171A 3.398508 172A 3.425433 173A 3.446528 174A 3.527761 175A 3.534767 176A 3.595706 177A 3.620725 178A 3.653315 179A 3.689168 180A 3.723299 181A 3.725912 182A 3.803928 183A 3.817445 184A 3.853958 185A 3.864211 186A 3.878227 187A 3.903389 188A 3.932123 189A 4.015186 190A 4.037348 191A 4.076165 192A 4.105279 193A 4.160923 194A 4.236245 195A 4.265389 196A 4.297339 197A 4.340708 198A 4.391774 199A 4.467122 200A 4.509434 201A 4.534532 202A 4.560224 203A 4.576128 204A 4.680522 205A 4.696790 206A 4.739372 207A 4.761636 208A 4.883754 209A 4.898846 210A 4.928532 211A 5.027650 212A 5.058601 213A 5.115250 214A 5.279958 215A 5.306809 216A 5.358170 217A 5.383962 218A 5.489451 219A 5.668766 220A 5.765162 221A 5.795919 222A 5.823877 223A 5.964078 224A 6.291776 225A 6.303666 226A 6.318792 227A 6.344135 228A 6.395282 229A 6.411624 230A 6.512528 231A 6.532846 232A 6.550649 233A 6.637683 234A 6.683840 235A 6.748252 236A 6.807468 237A 6.848384 238A 6.891920 239A 6.905149 240A 6.930655 241A 7.082728 242A 7.133335 243A 7.182556 244A 7.234105 245A 7.257146 246A 7.367615 247A 7.406707 248A 7.477797 249A 7.551665 250A 13.412125 251A 13.991444 252A 15.716887 253A 17.282214 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714801684016 => Energetics <= Nuclear Repulsion Energy = 110.9737316043743220 One-Electron Energy = -539.1638900849372931 Two-Electron Energy = 228.8805868351957997 DFT Exchange-Correlation Energy = -29.0539257014729841 Empirical Dispersion Energy = -0.0036506700000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671480168401615 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: (a.u.) X: -0.4670 Y: 1.7288 Z: 3.5489 Dipole Moment: (a.u.) X: 0.1268 Y: -0.5216 Z: -1.0195 Total: 1.1522 Dipole Moment: (Debye) X: 0.3222 Y: -1.3257 Z: -2.5913 Total: 2.9285 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:46:58 2022 Module time: user time = 58.40 seconds = 0.97 minutes system time = 0.45 seconds = 0.01 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 2277.80 seconds = 37.96 minutes system time = 21.30 seconds = 0.35 minutes total time = 1104 seconds = 18.40 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:46:58 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.121488491645 -2.064728909461 1.007825032070 H -0.655790068461 -1.360917275964 -1.481179404736 1.007825032070 H 1.135529228340 -1.164169506261 -1.333251475238 1.007825032070 Nuclear repulsion = 110.973731604374322 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4949 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000192348110 0.000103674486 0.000123375810 2 -0.000204729776 -0.000017446376 0.000106294310 3 -0.000109660362 0.000827703112 0.000273222591 4 0.000003527308 -0.000093628948 -0.000225268595 5 0.000013134246 0.000055583567 -0.000055576358 6 -0.000754670320 -0.000559286457 -0.000190639577 7 0.000866743817 -0.000360827451 -0.000059472327 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:47:06 2022 Module time: user time = 18.19 seconds = 0.30 minutes system time = 0.20 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2296.14 seconds = 38.27 minutes system time = 21.51 seconds = 0.36 minutes total time = 1112 seconds = 18.53 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 30 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.121488491645 -2.064728909461 1.007825032070 H -0.652097475846 -1.360511703735 -1.480874468826 1.007825032070 H 1.131836635725 -1.164575078490 -1.333556411148 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37554 B = 0.32986 C = 0.18159 [cm^-1] Rotational constants: A = 11258.41861 B = 9889.08332 C = 5443.91874 [MHz] Nuclear repulsion = 110.994997370917162 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4947 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6506083123E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64182266745161 -2.32642e+02 3.51950e-02 @DF-RKS iter 1: -228.26926203720097 4.37256e+00 5.96212e-03 @DF-RKS iter 2: -228.17042028615319 9.88418e-02 7.48520e-03 DIIS @DF-RKS iter 3: -228.36257535343756 -1.92155e-01 1.03822e-03 DIIS @DF-RKS iter 4: -228.36681497887875 -4.23963e-03 3.02234e-04 DIIS @DF-RKS iter 5: -228.36692509926340 -1.10120e-04 2.72787e-04 DIIS @DF-RKS iter 6: -228.36712867093800 -2.03572e-04 7.47826e-05 DIIS @DF-RKS iter 7: -228.36714528520986 -1.66143e-05 2.66449e-05 DIIS @DF-RKS iter 8: -228.36714704574626 -1.76054e-06 1.00041e-05 DIIS @DF-RKS iter 9: -228.36714737937783 -3.33632e-07 9.11481e-07 DIIS @DF-RKS iter 10: -228.36714738223881 -2.86099e-09 2.08621e-07 DIIS @DF-RKS iter 11: -228.36714738239780 -1.58991e-10 4.60089e-08 DIIS @DF-RKS iter 12: -228.36714738240636 -8.55493e-12 7.57974e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497792 2A -18.496919 3A -9.766719 4A -9.702973 5A -0.728628 6A -0.648708 7A -0.461642 8A -0.249177 9A -0.200773 10A -0.191021 11A -0.173278 12A -0.139304 13A -0.119878 14A -0.015527 15A 0.002772 16A 0.012401 Virtual: 17A 0.098526 18A 0.119856 19A 0.120890 20A 0.145124 21A 0.177204 22A 0.182247 23A 0.188201 24A 0.193227 25A 0.198277 26A 0.199312 27A 0.205748 28A 0.244735 29A 0.246331 30A 0.253225 31A 0.282815 32A 0.286607 33A 0.288289 34A 0.307447 35A 0.318869 36A 0.336102 37A 0.340418 38A 0.349392 39A 0.362689 40A 0.383675 41A 0.391292 42A 0.396183 43A 0.406093 44A 0.421713 45A 0.431773 46A 0.436964 47A 0.444975 48A 0.449964 49A 0.463690 50A 0.477823 51A 0.500042 52A 0.505152 53A 0.510413 54A 0.540030 55A 0.552375 56A 0.567510 57A 0.569785 58A 0.595864 59A 0.601808 60A 0.628747 61A 0.649507 62A 0.658644 63A 0.728811 64A 0.731803 65A 0.745675 66A 0.763412 67A 0.777108 68A 0.799165 69A 0.810103 70A 0.821308 71A 0.839704 72A 0.846168 73A 0.868322 74A 0.876200 75A 0.892635 76A 0.897049 77A 0.910441 78A 0.923253 79A 0.938356 80A 0.940610 81A 0.960758 82A 0.977749 83A 0.983915 84A 1.005879 85A 1.029381 86A 1.041180 87A 1.045259 88A 1.062847 89A 1.073998 90A 1.095658 91A 1.104678 92A 1.115778 93A 1.130733 94A 1.152934 95A 1.186349 96A 1.221426 97A 1.231182 98A 1.246908 99A 1.256096 100A 1.263515 101A 1.290935 102A 1.332660 103A 1.378476 104A 1.384912 105A 1.391030 106A 1.410341 107A 1.442795 108A 1.458999 109A 1.492717 110A 1.497426 111A 1.520074 112A 1.549944 113A 1.567047 114A 1.579988 115A 1.584429 116A 1.607258 117A 1.629252 118A 1.655397 119A 1.679397 120A 1.695364 121A 1.745174 122A 1.747501 123A 1.767749 124A 1.794234 125A 1.816010 126A 1.854333 127A 1.888986 128A 1.916156 129A 1.940546 130A 1.987626 131A 2.024836 132A 2.050140 133A 2.107404 134A 2.110019 135A 2.143211 136A 2.180876 137A 2.192941 138A 2.219403 139A 2.269898 140A 2.326972 141A 2.329640 142A 2.343938 143A 2.388634 144A 2.408507 145A 2.430013 146A 2.438075 147A 2.479079 148A 2.493167 149A 2.568908 150A 2.594467 151A 2.622790 152A 2.632898 153A 2.639016 154A 2.700805 155A 2.769393 156A 2.816597 157A 2.818341 158A 2.842210 159A 2.866593 160A 2.895754 161A 2.961733 162A 2.982430 163A 3.106632 164A 3.200329 165A 3.214051 166A 3.240107 167A 3.293812 168A 3.309789 169A 3.337908 170A 3.372854 171A 3.398996 172A 3.426316 173A 3.446605 174A 3.528264 175A 3.534826 176A 3.595366 177A 3.621862 178A 3.653488 179A 3.689053 180A 3.723901 181A 3.727133 182A 3.804688 183A 3.819189 184A 3.853985 185A 3.866479 186A 3.878765 187A 3.903550 188A 3.933000 189A 4.015813 190A 4.037362 191A 4.077993 192A 4.107399 193A 4.163881 194A 4.237766 195A 4.266568 196A 4.299317 197A 4.342374 198A 4.393501 199A 4.469265 200A 4.512441 201A 4.536561 202A 4.562358 203A 4.576907 204A 4.681878 205A 4.698602 206A 4.741010 207A 4.763507 208A 4.888119 209A 4.901487 210A 4.931366 211A 5.031517 212A 5.062421 213A 5.118010 214A 5.282662 215A 5.310916 216A 5.364218 217A 5.389225 218A 5.492238 219A 5.672919 220A 5.766121 221A 5.806534 222A 5.831540 223A 5.964583 224A 6.291773 225A 6.303682 226A 6.318773 227A 6.344636 228A 6.396981 229A 6.411897 230A 6.512585 231A 6.532929 232A 6.550803 233A 6.637915 234A 6.684051 235A 6.748561 236A 6.807657 237A 6.848440 238A 6.892099 239A 6.905217 240A 6.930748 241A 7.082886 242A 7.133654 243A 7.182624 244A 7.234154 245A 7.257226 246A 7.367728 247A 7.406782 248A 7.478041 249A 7.551888 250A 13.412942 251A 13.995896 252A 15.734813 253A 17.298481 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36714738240636 => Energetics <= Nuclear Repulsion Energy = 110.9949973709171616 One-Electron Energy = -539.2054096242540027 Two-Electron Energy = 228.9029899058546960 DFT Exchange-Correlation Energy = -29.0560739249242452 Empirical Dispersion Energy = -0.0036511100000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671473824063582 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: (a.u.) X: -0.4667 Y: 1.7267 Z: 3.5476 Dipole Moment: (a.u.) X: 0.1271 Y: -0.5237 Z: -1.0208 Total: 1.1543 Dipole Moment: (Debye) X: 0.3231 Y: -1.3311 Z: -2.5946 Total: 2.9340 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:47:36 2022 Module time: user time = 59.49 seconds = 0.99 minutes system time = 0.53 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 2355.77 seconds = 39.26 minutes system time = 22.04 seconds = 0.37 minutes total time = 1142 seconds = 19.03 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:47:36 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.121488491645 -2.064728909461 1.007825032070 H -0.652097475846 -1.360511703735 -1.480874468826 1.007825032070 H 1.131836635725 -1.164575078490 -1.333556411148 1.007825032070 Nuclear repulsion = 110.994997370917162 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4947 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000194100678 0.000098718659 0.000110367100 2 -0.000197585856 -0.000016385348 0.000093285819 3 0.000083460205 -0.000770120099 -0.000008672671 4 -0.000009237200 -0.000072282073 -0.000206264530 5 0.000013205090 0.000069683396 -0.000057655357 6 0.000871164464 0.000412211918 0.000098270703 7 -0.000948467143 0.000233943771 -0.000057263538 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:47:43 2022 Module time: user time = 18.35 seconds = 0.31 minutes system time = 0.23 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 2374.25 seconds = 39.57 minutes system time = 22.28 seconds = 0.37 minutes total time = 1149 seconds = 19.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 31 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 313 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 221 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 34 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.121488491645 -2.064728909461 1.007825032070 H -0.653943772153 -1.360714489850 -1.481026936781 1.007825032070 H 1.133682932033 -1.164372292376 -1.333403943193 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32986 C = 0.18158 [cm^-1] Rotational constants: A = 11256.72216 B = 9889.03308 C = 5443.53655 [MHz] Nuclear repulsion = 110.984356182897301 Charge = -1 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4944 Max Functions = 253 => -D3BJ: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 S6 = 1.000000E+00 S8 = 7.875000E-01 A1 = 4.289000E-01 A2 = 4.440700E+00 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 285 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 161 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 69 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 253 253 0 0 0 0 ------------------------------------------------------- Total 253 253 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.6540108147E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.64065647514309 -2.32641e+02 3.57255e-02 @DF-RKS iter 1: -228.26942291655951 4.37123e+00 5.95879e-03 @DF-RKS iter 2: -228.17084356435112 9.85794e-02 7.35983e-03 DIIS @DF-RKS iter 3: -228.36257191987491 -1.91728e-01 1.03900e-03 DIIS @DF-RKS iter 4: -228.36681895658799 -4.24704e-03 3.01849e-04 DIIS @DF-RKS iter 5: -228.36692747252010 -1.08516e-04 2.68964e-04 DIIS @DF-RKS iter 6: -228.36713211337812 -2.04641e-04 7.45703e-05 DIIS @DF-RKS iter 7: -228.36714867991938 -1.65665e-05 2.65149e-05 DIIS @DF-RKS iter 8: -228.36715041910890 -1.73919e-06 9.89778e-06 DIIS @DF-RKS iter 9: -228.36715075516693 -3.36058e-07 9.07469e-07 DIIS @DF-RKS iter 10: -228.36715075800487 -2.83794e-09 2.07527e-07 DIIS @DF-RKS iter 11: -228.36715075816147 -1.56604e-10 4.60012e-08 DIIS @DF-RKS iter 12: -228.36715075817003 -8.55493e-12 7.47001e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -18.497816 2A -18.496945 3A -9.766745 4A -9.703314 5A -0.728654 6A -0.648734 7A -0.461458 8A -0.249115 9A -0.200669 10A -0.190965 11A -0.173276 12A -0.139314 13A -0.119852 14A -0.015550 15A 0.002740 16A 0.012382 Virtual: 17A 0.098519 18A 0.119861 19A 0.120869 20A 0.145116 21A 0.177197 22A 0.182234 23A 0.188197 24A 0.193213 25A 0.198241 26A 0.199305 27A 0.205641 28A 0.244719 29A 0.246192 30A 0.253197 31A 0.282732 32A 0.286549 33A 0.288259 34A 0.307428 35A 0.318866 36A 0.336081 37A 0.340401 38A 0.349466 39A 0.362593 40A 0.383635 41A 0.391281 42A 0.396034 43A 0.406036 44A 0.421598 45A 0.431727 46A 0.436817 47A 0.444790 48A 0.449858 49A 0.463567 50A 0.477783 51A 0.499987 52A 0.505074 53A 0.510411 54A 0.539940 55A 0.552357 56A 0.567466 57A 0.569672 58A 0.595854 59A 0.601752 60A 0.628704 61A 0.649518 62A 0.658517 63A 0.728765 64A 0.731587 65A 0.745461 66A 0.763383 67A 0.777041 68A 0.799182 69A 0.810076 70A 0.821234 71A 0.839546 72A 0.846053 73A 0.868227 74A 0.876171 75A 0.892574 76A 0.896840 77A 0.910271 78A 0.923125 79A 0.938341 80A 0.940534 81A 0.960620 82A 0.977697 83A 0.983732 84A 1.005845 85A 1.029266 86A 1.041135 87A 1.045115 88A 1.062883 89A 1.073961 90A 1.095317 91A 1.104494 92A 1.115660 93A 1.130622 94A 1.152697 95A 1.186309 96A 1.221330 97A 1.231030 98A 1.246721 99A 1.255506 100A 1.263314 101A 1.290879 102A 1.332565 103A 1.378518 104A 1.384885 105A 1.390978 106A 1.410297 107A 1.442734 108A 1.458897 109A 1.492662 110A 1.497336 111A 1.520379 112A 1.549581 113A 1.566562 114A 1.579965 115A 1.584392 116A 1.606986 117A 1.628998 118A 1.655175 119A 1.679311 120A 1.695128 121A 1.744778 122A 1.747097 123A 1.767485 124A 1.793835 125A 1.815605 126A 1.853951 127A 1.888637 128A 1.915997 129A 1.940170 130A 1.987366 131A 2.024733 132A 2.050111 133A 2.106568 134A 2.109846 135A 2.142931 136A 2.180900 137A 2.192868 138A 2.219302 139A 2.269576 140A 2.326378 141A 2.329446 142A 2.343855 143A 2.388501 144A 2.408238 145A 2.429875 146A 2.438083 147A 2.478975 148A 2.493161 149A 2.568805 150A 2.594399 151A 2.622812 152A 2.632685 153A 2.639080 154A 2.700595 155A 2.769177 156A 2.816563 157A 2.818551 158A 2.842308 159A 2.866547 160A 2.896316 161A 2.962068 162A 2.982680 163A 3.106575 164A 3.200213 165A 3.214037 166A 3.239967 167A 3.293481 168A 3.309287 169A 3.337470 170A 3.372445 171A 3.398750 172A 3.425870 173A 3.446566 174A 3.528015 175A 3.534796 176A 3.595544 177A 3.621291 178A 3.653403 179A 3.689118 180A 3.723595 181A 3.726517 182A 3.804312 183A 3.818320 184A 3.853970 185A 3.865363 186A 3.878472 187A 3.903464 188A 3.932554 189A 4.015501 190A 4.037354 191A 4.077083 192A 4.106333 193A 4.162403 194A 4.237011 195A 4.265982 196A 4.298330 197A 4.341544 198A 4.392629 199A 4.468198 200A 4.510933 201A 4.535549 202A 4.561298 203A 4.576512 204A 4.681211 205A 4.697675 206A 4.740191 207A 4.762566 208A 4.885955 209A 4.900153 210A 4.929941 211A 5.029582 212A 5.060516 213A 5.116627 214A 5.281313 215A 5.308889 216A 5.361200 217A 5.386562 218A 5.490824 219A 5.670853 220A 5.765641 221A 5.801197 222A 5.827689 223A 5.964325 224A 6.291775 225A 6.303675 226A 6.318783 227A 6.344390 228A 6.396147 229A 6.411753 230A 6.512557 231A 6.532887 232A 6.550726 233A 6.637798 234A 6.683946 235A 6.748406 236A 6.807562 237A 6.848412 238A 6.892010 239A 6.905184 240A 6.930701 241A 7.082807 242A 7.133494 243A 7.182590 244A 7.234130 245A 7.257186 246A 7.367672 247A 7.406745 248A 7.477919 249A 7.551776 250A 13.412534 251A 13.993668 252A 15.725882 253A 17.290309 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RKS Final Energy: -228.36715075817003 => Energetics <= Nuclear Repulsion Energy = 110.9843561828973009 One-Electron Energy = -539.1846413676871634 Two-Electron Energy = 228.8917843143093478 DFT Exchange-Correlation Energy = -29.0549989976894807 Empirical Dispersion Energy = -0.0036508900000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -228.3671507581700268 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: (a.u.) X: -0.4669 Y: 1.7278 Z: 3.5482 Dipole Moment: (a.u.) X: 0.1269 Y: -0.5226 Z: -1.0201 Total: 1.1532 Dipole Moment: (Debye) X: 0.3227 Y: -1.3284 Z: -2.5930 Total: 2.9313 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:48:13 2022 Module time: user time = 58.44 seconds = 0.97 minutes system time = 0.51 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 2432.82 seconds = 40.55 minutes system time = 22.81 seconds = 0.38 minutes total time = 1179 seconds = 19.65 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 14:48:13 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.023373046803 0.611535883330 0.565481270856 15.994914619560 O -1.173469108113 -0.007703004986 0.616300879753 15.994914619560 C 0.161518781957 -0.651106639477 -1.277767980590 12.000000000000 C -0.014717835813 0.048119238699 0.112337545037 12.000000000000 H 0.154460538815 0.121488491645 -2.064728909461 1.007825032070 H -0.653943772153 -1.360714489850 -1.481026936781 1.007825032070 H 1.133682932033 -1.164372292376 -1.333403943193 1.007825032070 Nuclear repulsion = 110.984356182897301 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis function: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory (MB): 375 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis function: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => PBE Composite Functional <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Points = 5000 Deriv = 1 GGA = TRUE Meta = FALSE X_LRC = FALSE X_Hybrid = FALSE X_Alpha = 0.000000E+00 X_Omega = 0.000000E+00 C_LRC = FALSE C_Hybrid = FALSE C_Alpha = 0.000000E+00 C_Omega = 0.000000E+00 => Exchange Functionals <= 1.0000 PBE_X => Correlation Functionals <= 1.0000 PBE_C => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 158550 Total Blocks = 152 Max Points = 4944 Max Functions = 253 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000193211249 0.000101200834 0.000116837618 2 -0.000201149479 -0.000016902074 0.000099768497 3 -0.000013732125 0.000033935789 0.000133362551 4 -0.000002840372 -0.000083087412 -0.000215768907 5 0.000013185209 0.000062501683 -0.000056604113 6 0.000055356222 -0.000076344653 -0.000046971430 7 -0.000037362967 -0.000065534423 -0.000058624336 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 14:48:20 2022 Module time: user time = 18.18 seconds = 0.30 minutes system time = 0.23 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 2451.14 seconds = 40.85 minutes system time = 23.04 seconds = 0.38 minutes total time = 1186 seconds = 19.77 minutes ------------------------------------------------------------- Computing second-derivative from gradients using projected, symmetry-adapted, cartesian coordinates (fd_freq_1). 31 gradients passed in, including the reference geometry. Generating complete list of displacements from unique ones. Irrep Harmonic Frequency (cm-1) ----------------------------------------------- A 15.6057 A 415.8064 A 576.8459 A 602.7724 A 832.9360 A 952.2126 A 984.2350 A 1257.5033 A 1293.6196 A 1404.4192 A 1416.5216 A 1593.2079 A 2931.5473 A 2999.3634 A 3014.6433 ----------------------------------------------- Normal Modes (non-mass-weighted). Molecular mass is 59.01330 amu. Frequencies in cm^-1; force constants in au. Frequency: 15.61 Force constant: 0.0000 X Y Z mass O -0.013 0.032 -0.030 15.994915 O 0.009 -0.038 0.033 15.994915 C 0.004 0.005 -0.002 12.000000 C -0.010 0.005 -0.004 12.000000 H 0.595 0.045 0.033 1.007825 H -0.254 0.373 -0.247 1.007825 H -0.214 -0.437 0.238 1.007825 Frequency: 415.81 Force constant: 0.0065 X Y Z mass O -0.014 -0.066 -0.105 15.994915 O -0.043 0.048 0.102 15.994915 C 0.105 0.031 0.001 12.000000 C -0.081 -0.024 0.003 12.000000 H 0.148 0.085 0.055 1.007825 H 0.271 -0.102 -0.229 1.007825 H 0.206 0.212 0.176 1.007825 Frequency: 576.85 Force constant: 0.0126 X Y Z mass O -0.031 -0.034 0.076 15.994915 O 0.044 -0.008 0.076 15.994915 C 0.010 -0.029 -0.104 12.000000 C -0.039 0.127 -0.088 12.000000 H 0.063 -0.309 -0.377 1.007825 H 0.063 -0.143 0.077 1.007825 H 0.016 -0.046 0.165 1.007825 Frequency: 602.77 Force constant: 0.0137 X Y Z mass O 0.080 -0.052 -0.051 15.994915 O -0.041 -0.086 -0.052 15.994915 C -0.022 0.076 0.126 12.000000 C -0.030 0.110 -0.032 12.000000 H 0.020 -0.109 -0.056 1.007825 H 0.007 0.007 0.257 1.007825 H -0.012 0.076 0.320 1.007825 Frequency: 832.94 Force constant: 0.0263 X Y Z mass O 0.116 0.033 -0.004 15.994915 O -0.118 -0.032 0.002 15.994915 C 0.015 -0.053 -0.106 12.000000 C -0.017 0.068 0.141 12.000000 H 0.009 -0.056 -0.111 1.007825 H 0.023 -0.061 -0.133 1.007825 H 0.008 -0.070 -0.137 1.007825 Frequency: 952.21 Force constant: 0.0343 X Y Z mass O 0.028 0.026 0.035 15.994915 O 0.039 -0.007 -0.035 15.994915 C -0.136 -0.042 -0.000 12.000000 C 0.011 0.007 0.002 12.000000 H 0.164 0.087 0.122 1.007825 H 0.189 -0.265 -0.513 1.007825 H 0.072 0.305 0.379 1.007825 Frequency: 984.24 Force constant: 0.0367 X Y Z mass O 0.004 -0.027 0.014 15.994915 O 0.011 -0.026 0.016 15.994915 C 0.032 -0.102 0.052 12.000000 C -0.041 0.141 -0.075 12.000000 H -0.096 0.277 0.408 1.007825 H -0.076 0.108 -0.235 1.007825 H 0.054 -0.000 -0.376 1.007825 Frequency: 1257.50 Force constant: 0.0598 X Y Z mass O -0.017 -0.010 -0.010 15.994915 O 0.019 0.000 -0.010 15.994915 C -0.015 0.053 0.112 12.000000 C -0.002 0.009 0.023 12.000000 H 0.080 -0.380 -0.347 1.007825 H 0.210 -0.084 -0.446 1.007825 H -0.109 -0.113 -0.488 1.007825 Frequency: 1293.62 Force constant: 0.0633 X Y Z mass O -0.092 -0.060 -0.057 15.994915 O 0.107 -0.004 -0.062 15.994915 C 0.006 -0.007 -0.031 12.000000 C -0.022 0.092 0.176 12.000000 H -0.037 0.061 0.040 1.007825 H -0.005 -0.025 0.060 1.007825 H -0.008 -0.046 0.078 1.007825 Frequency: 1404.42 Force constant: 0.0746 X Y Z mass O -0.016 -0.011 -0.009 15.994915 O -0.010 0.001 0.005 15.994915 C -0.056 -0.021 -0.005 12.000000 C 0.023 0.011 0.009 12.000000 H 0.687 0.018 0.017 1.007825 H -0.041 -0.108 0.380 1.007825 H 0.151 0.364 -0.382 1.007825 Frequency: 1416.52 Force constant: 0.0759 X Y Z mass O 0.006 0.000 0.005 15.994915 O -0.006 -0.002 0.005 15.994915 C -0.018 0.053 -0.019 12.000000 C -0.002 0.010 -0.022 12.000000 H 0.112 0.273 0.234 1.007825 H 0.422 -0.518 0.180 1.007825 H -0.286 -0.484 -0.076 1.007825 Frequency: 1593.21 Force constant: 0.0961 X Y Z mass O 0.077 0.040 0.031 15.994915 O 0.086 0.006 -0.035 15.994915 C 0.011 0.003 -0.001 12.000000 C -0.232 -0.065 0.007 12.000000 H 0.067 -0.009 -0.009 1.007825 H -0.034 0.006 0.103 1.007825 H 0.000 0.014 -0.094 1.007825 Frequency: 2931.55 Force constant: 0.3252 X Y Z mass O 0.000 0.000 0.000 15.994915 O -0.000 0.000 0.000 15.994915 C -0.006 0.012 0.044 12.000000 C 0.000 -0.001 -0.002 12.000000 H -0.009 0.457 -0.434 1.007825 H -0.396 -0.338 -0.076 1.007825 H 0.480 -0.251 -0.004 1.007825 Frequency: 2999.36 Force constant: 0.3404 X Y Z mass O 0.000 -0.000 0.000 15.994915 O -0.000 -0.000 0.000 15.994915 C -0.019 0.077 -0.034 12.000000 C -0.000 0.001 -0.001 12.000000 H 0.000 -0.504 0.511 1.007825 H -0.254 -0.193 -0.065 1.007825 H 0.477 -0.230 -0.028 1.007825 Frequency: 3014.64 Force constant: 0.3439 X Y Z mass O 0.001 0.000 -0.000 15.994915 O 0.001 0.000 -0.000 15.994915 C -0.086 -0.022 -0.003 12.000000 C -0.005 -0.001 0.000 12.000000 H -0.023 0.070 -0.075 1.007825 H 0.544 0.477 0.124 1.007825 H 0.517 -0.284 -0.020 1.007825 ------------------------------------------------------------- # # Irrep: 1 1: 15.6056634 2: 415.8064393 3: 576.8458796 4: 602.7724262 5: 832.9360134 6: 952.2126130 7: 984.2350412 8: 1257.5033231 9: 1293.6196381 10: 1404.4191729 11: 1416.5216111 12: 1593.2078941 13: 2931.5473156 14: 2999.3633576 15: 3014.6432555 ********************************************* * Thermodynamic Analysis by R.A. King, 2012 * ********************************************* ==> Inputs to Thermochemistry <== Temperature: 298.15 [K] Pressure: 101325.00 [Pa] Multiplicity: 1 Full point group: C1 (C1) Rotor type: ASYMMETRIC_TOP Rotational symmetry no.: 1 Rotational constants: A = 0.37548 B = 0.32986 C = 0.18158 [cm^-1] Rotational constants: A = 11256.72216 B = 9889.03308 C = 5443.53655 [MHz] No. Vib. Freq. [cm^-1] Vib. Temp. [K] 1 15.606 22.453 2 415.806 598.252 3 576.846 829.952 4 602.772 867.254 5 832.936 1198.408 6 952.213 1370.020 7 984.235 1416.093 8 1257.503 1809.265 9 1293.620 1861.228 10 1404.419 2020.643 11 1416.522 2038.056 12 1593.208 2292.268 13 2931.547 4217.837 14 2999.363 4315.409 15 3014.643 4337.394 Warning: used thermodynamic relations are not appropriate for low frequency modes. ==> Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 38.146 [cal/(mol K)] 159.603 [J/(mol K)] 0.06078944 [mEh/K] (mol. weight = 59.0133 [u], P = 101325.00 [Pa]) Rotational S 23.788 [cal/(mol K)] 99.528 [J/(mol K)] 0.03790810 [mEh/K] (symmetry no. = 1) Vibrational S 9.468 [cal/(mol K)] 39.612 [J/(mol K)] 0.01508750 [mEh/K] Total S 71.401 [cal/(mol K)] 298.743 [J/(mol K)] 0.11378504 [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 7.535 [cal/(mol K)] 31.526 [J/(mol K)] 0.01200777 [mEh/K] Total Cv 13.497 [cal/(mol K)] 56.470 [J/(mol K)] 0.02150821 [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)] 0.00791704 [mEh/K] Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cp 7.535 [cal/(mol K)] 31.526 [J/(mol K)] 0.01200777 [mEh/K] Total Cp 15.484 [cal/(mol K)] 64.784 [J/(mol K)] 0.02467502 [mEh/K] ==> Energy Analysis <== Raw electronic energy, E0 Total E0, Electronic energy at well bottom at 0 [K] -228.36715076 [Eh] Zero-point energy, ZPE_vib = Sum_i nu_i / 2 Electronic ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Rotational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Vibrational ZPE 29.008 [kcal/mol] 121.369 [kJ/mol] 0.04622685 [Eh] 10145.620 [cm^-1] Correction ZPE 29.008 [kcal/mol] 121.369 [kJ/mol] 0.04622685 [Eh] 10145.620 [cm^-1] Total ZPE, Electronic energy at 0 [K] -228.32092391 [Eh] Thermal Energy, E (includes ZPE) Electronic E 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational E 30.093 [kcal/mol] 125.911 [kJ/mol] 0.04795703 [Eh] Correction E 31.871 [kcal/mol] 133.348 [kJ/mol] 0.05078959 [Eh] Total E, Electronic energy at 298.15 [K] -228.31636117 [Eh] Enthalpy, H_trans = E_trans + k_B * T Electronic H 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational H 30.093 [kcal/mol] 125.911 [kJ/mol] 0.04795703 [Eh] Correction H 32.463 [kcal/mol] 135.827 [kJ/mol] 0.05173377 [Eh] Total H, Enthalpy at 298.15 [K] -228.31541699 [Eh] Gibbs free energy, G = H - T * S Electronic G -0.000 [kcal/mol] -0.000 [kJ/mol] -0.00000000 [Eh] Translational G -9.892 [kcal/mol] -41.388 [kJ/mol] -0.01576391 [Eh] Rotational G -6.204 [kcal/mol] -25.956 [kJ/mol] -0.00988602 [Eh] Vibrational G 27.271 [kcal/mol] 114.101 [kJ/mol] 0.04345869 [Eh] Correction G 11.175 [kcal/mol] 46.757 [kJ/mol] 0.01780876 [Eh] Total G, Free enthalpy at 298.15 [K] -228.34934200 [Eh] *** Psi4 exiting successfully. 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