----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.5 release Git: Rev {HEAD} e9f4d6d D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, and A. Jiang Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 14 January 2022 06:08PM Process ID: 7040 Host: chem-mcdaniel-u01 PSIDATADIR: /media/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 12 ==> 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') -------------------------------------------------------------------------- Scratch directory: /media/ gradient() will perform analytic gradient computation. *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:08:31 2022 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.121488491652 -2.064728909448 1.007825032230 H -0.653943772155 -1.360714489843 -1.481026936768 1.007825032230 H 1.133682932031 -1.164372292369 -1.333403943180 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32986 C = 0.18158 [cm^-1] Rotational constants: A = 11256.72225 B = 9889.03316 C = 5443.53659 [MHz] Nuclear repulsion = 110.984356619135795 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152722 Total Blocks = 1212 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.082 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6540107364E-05. Reciprocal condition number of the overlap matrix is 3.0542957416E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60597180418964 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77006342313948 -1.64092e-01 4.55595e-03 DIIS @DF-RKS iter 2: -218.74088094460001 9.02918e+00 1.21198e-02 DIIS @DF-RKS iter 3: -227.97010343771694 -9.22922e+00 3.50244e-03 DIIS @DF-RKS iter 4: -228.32613871766441 -3.56035e-01 9.11347e-04 DIIS @DF-RKS iter 5: -228.35767932889416 -3.15406e-02 5.87292e-04 DIIS @DF-RKS iter 6: -228.36530201739353 -7.62269e-03 2.71509e-04 DIIS @DF-RKS iter 7: -228.36711788902406 -1.81587e-03 3.17037e-05 DIIS @DF-RKS iter 8: -228.36710695752782 1.09315e-05 4.11396e-05 DIIS @DF-RKS iter 9: -228.36714767931235 -4.07218e-05 4.59534e-06 DIIS @DF-RKS iter 10: -228.36714821742763 -5.38115e-07 7.12223e-07 DIIS @DF-RKS iter 11: -228.36714823322259 -1.57950e-08 1.77337e-07 DIIS @DF-RKS iter 12: -228.36714823422534 -1.00275e-09 3.21115e-08 DIIS @DF-RKS iter 13: -228.36714823425828 -3.29408e-11 6.04743e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019269 ; deviation = 1.927e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497816 2A -18.496944 3A -9.766744 4A -9.703315 5A -0.728653 6A -0.648734 7A -0.461459 8A -0.249115 9A -0.200669 10A -0.190966 11A -0.173275 12A -0.139314 13A -0.119852 14A -0.015549 15A 0.002740 16A 0.012383 Virtual: 17A 0.098516 18A 0.119853 19A 0.120860 20A 0.145115 21A 0.177196 22A 0.182234 23A 0.188196 24A 0.193207 25A 0.198233 26A 0.199292 27A 0.205641 28A 0.244719 29A 0.246189 30A 0.253195 31A 0.282732 32A 0.286549 33A 0.288258 34A 0.307427 35A 0.318866 36A 0.336080 37A 0.340401 38A 0.349465 39A 0.362593 40A 0.383632 41A 0.391274 42A 0.396033 43A 0.406034 44A 0.421599 45A 0.431726 46A 0.436814 47A 0.444790 48A 0.449857 49A 0.463567 50A 0.477784 51A 0.499986 52A 0.505075 53A 0.510411 54A 0.539937 55A 0.552354 56A 0.567467 57A 0.569671 58A 0.595853 59A 0.601751 60A 0.628704 61A 0.649518 62A 0.658518 63A 0.728766 64A 0.731586 65A 0.745464 66A 0.763378 67A 0.777044 68A 0.799184 69A 0.810069 70A 0.821232 71A 0.839545 72A 0.846053 73A 0.868226 74A 0.876173 75A 0.892572 76A 0.896840 77A 0.910272 78A 0.923127 79A 0.938340 80A 0.940535 81A 0.960615 82A 0.977698 83A 0.983733 84A 1.005848 85A 1.029268 86A 1.041130 87A 1.045123 88A 1.062888 89A 1.073959 90A 1.095321 91A 1.104491 92A 1.115658 93A 1.130622 94A 1.152697 95A 1.186313 96A 1.221327 97A 1.231031 98A 1.246726 99A 1.255505 100A 1.263301 101A 1.290879 102A 1.332566 103A 1.378520 104A 1.384892 105A 1.390971 106A 1.410297 107A 1.442729 108A 1.458896 109A 1.492657 110A 1.497338 111A 1.520380 112A 1.549579 113A 1.566565 114A 1.579962 115A 1.584402 116A 1.606983 117A 1.628996 118A 1.655176 119A 1.679315 120A 1.695130 121A 1.744773 122A 1.747091 123A 1.767485 124A 1.793832 125A 1.815606 126A 1.853951 127A 1.888633 128A 1.915993 129A 1.940184 130A 1.987371 131A 2.024726 132A 2.050114 133A 2.106570 134A 2.109845 135A 2.142930 136A 2.180900 137A 2.192868 138A 2.219304 139A 2.269578 140A 2.326378 141A 2.329448 142A 2.343857 143A 2.388499 144A 2.408240 145A 2.429868 146A 2.438084 147A 2.478978 148A 2.493162 149A 2.568801 150A 2.594402 151A 2.622811 152A 2.632685 153A 2.639079 154A 2.700594 155A 2.769172 156A 2.816568 157A 2.818553 158A 2.842309 159A 2.866546 160A 2.896318 161A 2.962069 162A 2.982679 163A 3.106570 164A 3.200218 165A 3.214034 166A 3.239973 167A 3.293476 168A 3.309288 169A 3.337472 170A 3.372443 171A 3.398746 172A 3.425864 173A 3.446568 174A 3.528015 175A 3.534796 176A 3.595543 177A 3.621291 178A 3.653402 179A 3.689119 180A 3.723593 181A 3.726515 182A 3.804315 183A 3.818320 184A 3.853972 185A 3.865362 186A 3.878475 187A 3.903461 188A 3.932542 189A 4.015503 190A 4.037355 191A 4.077081 192A 4.106333 193A 4.162406 194A 4.237010 195A 4.265981 196A 4.298328 197A 4.341539 198A 4.392625 199A 4.468197 200A 4.510930 201A 4.535555 202A 4.561294 203A 4.576511 204A 4.681212 205A 4.697677 206A 4.740193 207A 4.762567 208A 4.885956 209A 4.900150 210A 4.929949 211A 5.029583 212A 5.060516 213A 5.116630 214A 5.281311 215A 5.308888 216A 5.361202 217A 5.386559 218A 5.490823 219A 5.670847 220A 5.765638 221A 5.801194 222A 5.827686 223A 5.964326 224A 6.291772 225A 6.303671 226A 6.318780 227A 6.344389 228A 6.396144 229A 6.411752 230A 6.512557 231A 6.532887 232A 6.550728 233A 6.637799 234A 6.683944 235A 6.748406 236A 6.807561 237A 6.848412 238A 6.892016 239A 6.905188 240A 6.930711 241A 7.082807 242A 7.133495 243A 7.182590 244A 7.234130 245A 7.257186 246A 7.367673 247A 7.406748 248A 7.477918 249A 7.551776 250A 13.412528 251A 13.993666 252A 15.725878 253A 17.290311 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714823425828 => Energetics <= Nuclear Repulsion Energy = 110.9843566191357951 One-Electron Energy = -539.1846493262340800 Two-Electron Energy = 228.8917927809280854 DFT Exchange-Correlation Energy = -29.0549974180880675 Empirical Dispersion Energy = -0.0036508900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671482342582806 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: [e a0] X: -0.4669 Y: 1.7277 Z: 3.5482 Dipole Moment: [e a0] X: 0.1269 Y: -0.5227 Z: -1.0202 Total: 1.1533 Dipole Moment: [D] X: 0.3226 Y: -1.3284 Z: -2.5930 Total: 2.9313 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:08:41 2022 Module time: user time = 101.21 seconds = 1.69 minutes system time = 1.24 seconds = 0.02 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 101.21 seconds = 1.69 minutes system time = 1.24 seconds = 0.02 minutes total time = 10 seconds = 0.17 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:08:41 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.121488491652 -2.064728909448 1.007825032230 H -0.653943772155 -1.360714489843 -1.481026936768 1.007825032230 H 1.133682932031 -1.164372292369 -1.333403943180 1.007825032230 Nuclear repulsion = 110.984356619135795 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152722 Total Blocks = 1212 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000179387392 0.000092766054 0.000113612755 2 -0.000187416254 -0.000020468841 0.000091177309 3 -0.000015178516 0.000032426287 0.000134273122 4 -0.000002068019 -0.000084894220 -0.000217763675 5 0.000012114403 0.000060907680 -0.000056836382 6 0.000055722680 -0.000076765105 -0.000047614077 7 -0.000036931840 -0.000065112484 -0.000058707776 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:08:45 2022 Module time: user time = 30.35 seconds = 0.51 minutes system time = 0.43 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 132.01 seconds = 2.20 minutes system time = 1.69 seconds = 0.03 minutes total time = 14 seconds = 0.23 minutes Based on options and gradient (rms=9.73E-05), recommend projecting translations and projecting rotations. hessian() will perform frequency computation by finite difference of analytic gradients. ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Using finite-differences of gradients to determine vibrational frequencies and normal modes. Resulting frequencies are only valid at stationary points. Generating geometries for use with 3-point formula. Displacement size will be 5.00e-03. Number of atoms is 7. Number of irreps is 1. Number of SALCs is 15. Translations projected? 1. Rotations projected? 1. Index of SALCs per irrep: 1 : 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Number of SALCs 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 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.121488491652 -2.064728909448 1.007825032230 H -0.653943772155 -1.360714489843 -1.481026936768 1.007825032230 H 1.133682932031 -1.164372292369 -1.333403943180 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32986 C = 0.18158 [cm^-1] Rotational constants: A = 11256.72225 B = 9889.03316 C = 5443.53659 [MHz] Nuclear repulsion = 110.984356619135795 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152722 Total Blocks = 1212 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.082 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6540107364E-05. Reciprocal condition number of the overlap matrix is 3.0542957416E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60597180415792 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77006342311248 -1.64092e-01 4.55595e-03 DIIS @DF-RKS iter 2: -218.74088094427745 9.02918e+00 1.21198e-02 DIIS @DF-RKS iter 3: -227.97010343786800 -9.22922e+00 3.50244e-03 DIIS @DF-RKS iter 4: -228.32613871768754 -3.56035e-01 9.11347e-04 DIIS @DF-RKS iter 5: -228.35767932886296 -3.15406e-02 5.87292e-04 DIIS @DF-RKS iter 6: -228.36530201737006 -7.62269e-03 2.71509e-04 DIIS @DF-RKS iter 7: -228.36711788900126 -1.81587e-03 3.17037e-05 DIIS @DF-RKS iter 8: -228.36710695750779 1.09315e-05 4.11396e-05 DIIS @DF-RKS iter 9: -228.36714767928578 -4.07218e-05 4.59534e-06 DIIS @DF-RKS iter 10: -228.36714821740108 -5.38115e-07 7.12223e-07 DIIS @DF-RKS iter 11: -228.36714823319593 -1.57949e-08 1.77337e-07 DIIS @DF-RKS iter 12: -228.36714823419820 -1.00226e-09 3.21115e-08 DIIS @DF-RKS iter 13: -228.36714823423179 -3.35945e-11 6.04743e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019269 ; deviation = 1.927e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497816 2A -18.496944 3A -9.766744 4A -9.703315 5A -0.728653 6A -0.648734 7A -0.461459 8A -0.249115 9A -0.200669 10A -0.190966 11A -0.173275 12A -0.139314 13A -0.119852 14A -0.015549 15A 0.002740 16A 0.012383 Virtual: 17A 0.098516 18A 0.119853 19A 0.120860 20A 0.145115 21A 0.177196 22A 0.182234 23A 0.188196 24A 0.193207 25A 0.198233 26A 0.199292 27A 0.205641 28A 0.244719 29A 0.246189 30A 0.253195 31A 0.282732 32A 0.286549 33A 0.288258 34A 0.307427 35A 0.318866 36A 0.336080 37A 0.340401 38A 0.349465 39A 0.362593 40A 0.383632 41A 0.391274 42A 0.396033 43A 0.406034 44A 0.421599 45A 0.431726 46A 0.436814 47A 0.444790 48A 0.449857 49A 0.463567 50A 0.477784 51A 0.499986 52A 0.505075 53A 0.510411 54A 0.539937 55A 0.552354 56A 0.567467 57A 0.569671 58A 0.595853 59A 0.601751 60A 0.628704 61A 0.649518 62A 0.658518 63A 0.728766 64A 0.731586 65A 0.745464 66A 0.763378 67A 0.777044 68A 0.799184 69A 0.810069 70A 0.821232 71A 0.839545 72A 0.846053 73A 0.868226 74A 0.876173 75A 0.892572 76A 0.896840 77A 0.910272 78A 0.923127 79A 0.938340 80A 0.940535 81A 0.960615 82A 0.977698 83A 0.983733 84A 1.005848 85A 1.029268 86A 1.041130 87A 1.045123 88A 1.062888 89A 1.073959 90A 1.095321 91A 1.104491 92A 1.115658 93A 1.130622 94A 1.152697 95A 1.186313 96A 1.221327 97A 1.231031 98A 1.246726 99A 1.255505 100A 1.263301 101A 1.290879 102A 1.332566 103A 1.378520 104A 1.384892 105A 1.390971 106A 1.410297 107A 1.442729 108A 1.458896 109A 1.492657 110A 1.497338 111A 1.520380 112A 1.549579 113A 1.566565 114A 1.579962 115A 1.584402 116A 1.606983 117A 1.628996 118A 1.655176 119A 1.679315 120A 1.695130 121A 1.744773 122A 1.747091 123A 1.767485 124A 1.793832 125A 1.815606 126A 1.853951 127A 1.888633 128A 1.915993 129A 1.940184 130A 1.987371 131A 2.024726 132A 2.050114 133A 2.106570 134A 2.109845 135A 2.142930 136A 2.180900 137A 2.192868 138A 2.219304 139A 2.269578 140A 2.326378 141A 2.329448 142A 2.343857 143A 2.388499 144A 2.408240 145A 2.429868 146A 2.438084 147A 2.478978 148A 2.493162 149A 2.568801 150A 2.594402 151A 2.622811 152A 2.632685 153A 2.639079 154A 2.700594 155A 2.769172 156A 2.816568 157A 2.818553 158A 2.842309 159A 2.866546 160A 2.896318 161A 2.962069 162A 2.982679 163A 3.106570 164A 3.200218 165A 3.214034 166A 3.239973 167A 3.293476 168A 3.309288 169A 3.337472 170A 3.372443 171A 3.398746 172A 3.425864 173A 3.446568 174A 3.528015 175A 3.534796 176A 3.595543 177A 3.621291 178A 3.653402 179A 3.689119 180A 3.723593 181A 3.726515 182A 3.804315 183A 3.818320 184A 3.853972 185A 3.865362 186A 3.878475 187A 3.903461 188A 3.932542 189A 4.015503 190A 4.037355 191A 4.077081 192A 4.106333 193A 4.162406 194A 4.237010 195A 4.265981 196A 4.298328 197A 4.341539 198A 4.392625 199A 4.468197 200A 4.510930 201A 4.535555 202A 4.561294 203A 4.576511 204A 4.681212 205A 4.697677 206A 4.740193 207A 4.762567 208A 4.885956 209A 4.900150 210A 4.929949 211A 5.029583 212A 5.060516 213A 5.116630 214A 5.281311 215A 5.308888 216A 5.361202 217A 5.386559 218A 5.490823 219A 5.670847 220A 5.765638 221A 5.801194 222A 5.827686 223A 5.964326 224A 6.291772 225A 6.303671 226A 6.318780 227A 6.344389 228A 6.396144 229A 6.411752 230A 6.512557 231A 6.532887 232A 6.550728 233A 6.637799 234A 6.683944 235A 6.748406 236A 6.807561 237A 6.848412 238A 6.892016 239A 6.905188 240A 6.930711 241A 7.082807 242A 7.133495 243A 7.182590 244A 7.234130 245A 7.257186 246A 7.367673 247A 7.406748 248A 7.477918 249A 7.551776 250A 13.412528 251A 13.993666 252A 15.725878 253A 17.290311 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714823423179 => Energetics <= Nuclear Repulsion Energy = 110.9843566191357951 One-Electron Energy = -539.1846493261651858 Two-Electron Energy = 228.8917927808856234 DFT Exchange-Correlation Energy = -29.0549974180880142 Empirical Dispersion Energy = -0.0036508900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671482342317915 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: [e a0] X: -0.4669 Y: 1.7277 Z: 3.5482 Dipole Moment: [e a0] X: 0.1269 Y: -0.5227 Z: -1.0202 Total: 1.1533 Dipole Moment: [D] X: 0.3226 Y: -1.3284 Z: -2.5930 Total: 2.9313 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:08:54 2022 Module time: user time = 102.85 seconds = 1.71 minutes system time = 1.03 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 235.13 seconds = 3.92 minutes system time = 2.72 seconds = 0.05 minutes total time = 23 seconds = 0.38 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:08:54 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.121488491652 -2.064728909448 1.007825032230 H -0.653943772155 -1.360714489843 -1.481026936768 1.007825032230 H 1.133682932031 -1.164372292369 -1.333403943180 1.007825032230 Nuclear repulsion = 110.984356619135795 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152722 Total Blocks = 1212 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000179383785 0.000092762764 0.000113609970 2 -0.000187413344 -0.000020469470 0.000091175187 3 -0.000015180476 0.000032424970 0.000134268212 4 -0.000002066631 -0.000084890160 -0.000217756388 5 0.000012114600 0.000060906397 -0.000056834670 6 0.000055724517 -0.000076763175 -0.000047613292 7 -0.000036932608 -0.000065111953 -0.000058707743 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:08:57 2022 Module time: user time = 30.45 seconds = 0.51 minutes system time = 0.41 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 266.10 seconds = 4.44 minutes system time = 3.15 seconds = 0.05 minutes total time = 26 seconds = 0.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.022864786123 0.611387108311 0.565425940898 15.994914619570 O -1.173194249521 -0.007563827803 0.616381553547 15.994914619570 C 0.161578413823 -0.651096160928 -1.277795285924 12.000000000000 C -0.014470356920 0.048118385604 0.112339754659 12.000000000000 H 0.154567652565 0.121519449223 -2.064736535469 1.007825032230 H -0.653991567105 -1.360591606115 -1.481015675821 1.007825032230 H 1.133671158442 -1.164488417298 -1.333510992134 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37574 B = 0.32985 C = 0.18163 [cm^-1] Rotational constants: A = 11264.43913 B = 9888.53323 C = 5445.19034 [MHz] Nuclear repulsion = 111.002625421845607 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.082 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6535544458E-05. Reciprocal condition number of the overlap matrix is 3.0538233175E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60683760762885 -2.27607e+02 0.00000e+00 @DF-RKS iter 1: -227.76987036367703 -1.63033e-01 4.55678e-03 DIIS @DF-RKS iter 2: -218.73811251793398 9.03176e+00 1.21237e-02 DIIS @DF-RKS iter 3: -227.97055823942679 -9.23245e+00 3.50016e-03 DIIS @DF-RKS iter 4: -228.32619002545775 -3.55632e-01 9.11060e-04 DIIS @DF-RKS iter 5: -228.35770004253635 -3.15100e-02 5.86510e-04 DIIS @DF-RKS iter 6: -228.36531069991148 -7.61066e-03 2.70896e-04 DIIS @DF-RKS iter 7: -228.36712924732299 -1.81855e-03 2.32245e-05 DIIS @DF-RKS iter 8: -228.36714136428256 -1.21170e-05 1.65233e-05 DIIS @DF-RKS iter 9: -228.36714568216891 -4.31789e-06 9.95193e-06 DIIS @DF-RKS iter 10: -228.36714809159685 -2.40943e-06 7.11277e-07 DIIS @DF-RKS iter 11: -228.36714810726269 -1.56658e-08 1.76491e-07 DIIS @DF-RKS iter 12: -228.36714810825518 -9.92486e-10 3.20140e-08 DIIS @DF-RKS iter 13: -228.36714810828863 -3.34524e-11 5.99915e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019337 ; deviation = 1.934e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497685 2A -18.496926 3A -9.766633 4A -9.703286 5A -0.728809 6A -0.648809 7A -0.461444 8A -0.249068 9A -0.200676 10A -0.190945 11A -0.173304 12A -0.139320 13A -0.119915 14A -0.015535 15A 0.002742 16A 0.012430 Virtual: 17A 0.098519 18A 0.119854 19A 0.120862 20A 0.145117 21A 0.177193 22A 0.182236 23A 0.188192 24A 0.193213 25A 0.198258 26A 0.199290 27A 0.205728 28A 0.244733 29A 0.246199 30A 0.253223 31A 0.282743 32A 0.286556 33A 0.288264 34A 0.307438 35A 0.318879 36A 0.336085 37A 0.340384 38A 0.349482 39A 0.362605 40A 0.383667 41A 0.391270 42A 0.396045 43A 0.406069 44A 0.421599 45A 0.431740 46A 0.436831 47A 0.444802 48A 0.449866 49A 0.463607 50A 0.477801 51A 0.500015 52A 0.505100 53A 0.510436 54A 0.539949 55A 0.552363 56A 0.567463 57A 0.569676 58A 0.596011 59A 0.602079 60A 0.628701 61A 0.649632 62A 0.658499 63A 0.728842 64A 0.731617 65A 0.745476 66A 0.763386 67A 0.777146 68A 0.799218 69A 0.810091 70A 0.821246 71A 0.839507 72A 0.846084 73A 0.868205 74A 0.876273 75A 0.892600 76A 0.896861 77A 0.910321 78A 0.923163 79A 0.938403 80A 0.940581 81A 0.960631 82A 0.977664 83A 0.983718 84A 1.005885 85A 1.029280 86A 1.041199 87A 1.045144 88A 1.062955 89A 1.074033 90A 1.095318 91A 1.104498 92A 1.115694 93A 1.130648 94A 1.152784 95A 1.186336 96A 1.221325 97A 1.231062 98A 1.246722 99A 1.255548 100A 1.263343 101A 1.290909 102A 1.332589 103A 1.378635 104A 1.384871 105A 1.391031 106A 1.410238 107A 1.442719 108A 1.458900 109A 1.492662 110A 1.497358 111A 1.520478 112A 1.549611 113A 1.566601 114A 1.579960 115A 1.584405 116A 1.607051 117A 1.629034 118A 1.655220 119A 1.679363 120A 1.695152 121A 1.744834 122A 1.747124 123A 1.767569 124A 1.793794 125A 1.815752 126A 1.853865 127A 1.888660 128A 1.916317 129A 1.940508 130A 1.987456 131A 2.024691 132A 2.050139 133A 2.106587 134A 2.109867 135A 2.143012 136A 2.181044 137A 2.192989 138A 2.219454 139A 2.269687 140A 2.326339 141A 2.329543 142A 2.343956 143A 2.388673 144A 2.408336 145A 2.430025 146A 2.438388 147A 2.479257 148A 2.493547 149A 2.569125 150A 2.594488 151A 2.622670 152A 2.632933 153A 2.639235 154A 2.700530 155A 2.769281 156A 2.816517 157A 2.818611 158A 2.842160 159A 2.866433 160A 2.896329 161A 2.962222 162A 2.982768 163A 3.106497 164A 3.200082 165A 3.213948 166A 3.240026 167A 3.293736 168A 3.309484 169A 3.337485 170A 3.372554 171A 3.398852 172A 3.425974 173A 3.446648 174A 3.528373 175A 3.534884 176A 3.595642 177A 3.621411 178A 3.653519 179A 3.689421 180A 3.723789 181A 3.726583 182A 3.804859 183A 3.818562 184A 3.854157 185A 3.865431 186A 3.878797 187A 3.903518 188A 3.932659 189A 4.015616 190A 4.037570 191A 4.077373 192A 4.106589 193A 4.162544 194A 4.237261 195A 4.266450 196A 4.298775 197A 4.341843 198A 4.392858 199A 4.468767 200A 4.511027 201A 4.535644 202A 4.561281 203A 4.576674 204A 4.681745 205A 4.698204 206A 4.740594 207A 4.762673 208A 4.886023 209A 4.900418 210A 4.930113 211A 5.029657 212A 5.060732 213A 5.116771 214A 5.281456 215A 5.308702 216A 5.361392 217A 5.386780 218A 5.491395 219A 5.670892 220A 5.765923 221A 5.801208 222A 5.827731 223A 5.964367 224A 6.291869 225A 6.303708 226A 6.318888 227A 6.344424 228A 6.396167 229A 6.411817 230A 6.513039 231A 6.532965 232A 6.550843 233A 6.637906 234A 6.684350 235A 6.748795 236A 6.808226 237A 6.848564 238A 6.892261 239A 6.905438 240A 6.931106 241A 7.082499 242A 7.133799 243A 7.182784 244A 7.234348 245A 7.257392 246A 7.367893 247A 7.407557 248A 7.478291 249A 7.552339 250A 13.416183 251A 14.002945 252A 15.728100 253A 17.293858 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714810828863 => Energetics <= Nuclear Repulsion Energy = 111.0026254218456074 One-Electron Energy = -539.2210194882312635 Two-Electron Energy = 228.9104378633250860 DFT Exchange-Correlation Energy = -29.0555409152280468 Empirical Dispersion Energy = -0.0036509900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671481082886316 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5939 Y: -2.2504 Z: -4.5685 Electronic Dipole Moment: [e a0] X: -0.4653 Y: 1.7283 Z: 3.5487 Dipole Moment: [e a0] X: 0.1286 Y: -0.5220 Z: -1.0198 Total: 1.1528 Dipole Moment: [D] X: 0.3268 Y: -1.3269 Z: -2.5921 Total: 2.9302 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:06 2022 Module time: user time = 102.41 seconds = 1.71 minutes system time = 1.09 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 368.68 seconds = 6.14 minutes system time = 4.25 seconds = 0.07 minutes total time = 35 seconds = 0.58 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:09:06 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 1.022864786123 0.611387108311 0.565425940898 15.994914619570 O -1.173194249521 -0.007563827803 0.616381553547 15.994914619570 C 0.161578413823 -0.651096160928 -1.277795285924 12.000000000000 C -0.014470356920 0.048118385604 0.112339754659 12.000000000000 H 0.154567652565 0.121519449223 -2.064736535469 1.007825032230 H -0.653991567105 -1.360591606115 -1.481015675821 1.007825032230 H 1.133671158442 -1.164488417298 -1.333510992134 1.007825032230 Nuclear repulsion = 111.002625421845607 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000500888752 -0.000221604836 -0.000108649443 2 -0.000034850936 0.000038916543 0.000095294000 3 -0.000002890089 0.000057134692 0.000159105144 4 0.000523924017 0.000142733528 -0.000028485387 5 0.000011978192 0.000059347522 -0.000057209505 6 0.000050268081 -0.000077169263 -0.000045036985 7 -0.000042370954 -0.000060836372 -0.000056881635 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:10 2022 Module time: user time = 30.26 seconds = 0.50 minutes system time = 0.31 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 399.47 seconds = 6.66 minutes system time = 4.58 seconds = 0.08 minutes total time = 39 seconds = 0.65 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 0.611684658363 0.565536600840 15.994914619570 O -1.173743966709 -0.007842182156 0.616220205984 15.994914619570 C 0.161459150087 -0.651117118012 -1.277740675231 12.000000000000 C -0.014965314710 0.048120091808 0.112335335440 12.000000000000 H 0.154353425061 0.121457534080 -2.064721283427 1.007825032230 H -0.653895977205 -1.360837373571 -1.481038197716 1.007825032230 H 1.133694705620 -1.164256167440 -1.333296894227 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37523 B = 0.32988 C = 0.18152 [cm^-1] Rotational constants: A = 11249.01449 B = 9889.53152 C = 5441.88303 [MHz] Nuclear repulsion = 110.966101862921533 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1209 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.078 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6544676472E-05. Reciprocal condition number of the overlap matrix is 3.0547687354E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60510673649011 -2.27605e+02 0.00000e+00 @DF-RKS iter 1: -227.77025480362593 -1.65148e-01 4.55513e-03 DIIS @DF-RKS iter 2: -218.74364169839330 9.02661e+00 1.21159e-02 DIIS @DF-RKS iter 3: -227.96964506152301 -9.22600e+00 3.50474e-03 DIIS @DF-RKS iter 4: -228.32608531468023 -3.56440e-01 9.11656e-04 DIIS @DF-RKS iter 5: -228.35765338016449 -3.15681e-02 5.88219e-04 DIIS @DF-RKS iter 6: -228.36528639252617 -7.63301e-03 2.72558e-04 DIIS @DF-RKS iter 7: -228.36709387832650 -1.80749e-03 4.41132e-05 DIIS @DF-RKS iter 8: -228.36708535106450 8.52726e-06 5.03187e-05 DIIS @DF-RKS iter 9: -228.36714690835043 -6.15573e-05 3.51807e-06 DIIS @DF-RKS iter 10: -228.36714723886195 -3.30512e-07 7.16943e-07 DIIS @DF-RKS iter 11: -228.36714725487772 -1.60158e-08 1.78233e-07 DIIS @DF-RKS iter 12: -228.36714725588917 -1.01144e-09 3.22495e-08 DIIS @DF-RKS iter 13: -228.36714725592262 -3.34524e-11 6.09560e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019191 ; deviation = 1.919e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497947 2A -18.496962 3A -9.766856 4A -9.703344 5A -0.728499 6A -0.648657 7A -0.461473 8A -0.249161 9A -0.200662 10A -0.190986 11A -0.173247 12A -0.139308 13A -0.119790 14A -0.015562 15A 0.002738 16A 0.012337 Virtual: 17A 0.098514 18A 0.119853 19A 0.120859 20A 0.145114 21A 0.177200 22A 0.182232 23A 0.188201 24A 0.193201 25A 0.198208 26A 0.199295 27A 0.205554 28A 0.244706 29A 0.246179 30A 0.253166 31A 0.282721 32A 0.286541 33A 0.288253 34A 0.307417 35A 0.318852 36A 0.336076 37A 0.340418 38A 0.349449 39A 0.362580 40A 0.383596 41A 0.391277 42A 0.396020 43A 0.405998 44A 0.421599 45A 0.431711 46A 0.436796 47A 0.444777 48A 0.449849 49A 0.463526 50A 0.477768 51A 0.499956 52A 0.505049 53A 0.510386 54A 0.539924 55A 0.552345 56A 0.567471 57A 0.569665 58A 0.595680 59A 0.601439 60A 0.628708 61A 0.649404 62A 0.658537 63A 0.728689 64A 0.731556 65A 0.745452 66A 0.763371 67A 0.776941 68A 0.799151 69A 0.810048 70A 0.821219 71A 0.839583 72A 0.846022 73A 0.868246 74A 0.876073 75A 0.892544 76A 0.896819 77A 0.910222 78A 0.923090 79A 0.938278 80A 0.940488 81A 0.960600 82A 0.977731 83A 0.983748 84A 1.005810 85A 1.029256 86A 1.041061 87A 1.045104 88A 1.062821 89A 1.073885 90A 1.095324 91A 1.104485 92A 1.115621 93A 1.130596 94A 1.152611 95A 1.186290 96A 1.221328 97A 1.231000 98A 1.246730 99A 1.255463 100A 1.263259 101A 1.290849 102A 1.332544 103A 1.378404 104A 1.384912 105A 1.390911 106A 1.410356 107A 1.442740 108A 1.458891 109A 1.492652 110A 1.497318 111A 1.520282 112A 1.549546 113A 1.566529 114A 1.579963 115A 1.584401 116A 1.606916 117A 1.628959 118A 1.655132 119A 1.679267 120A 1.695108 121A 1.744713 122A 1.747059 123A 1.767400 124A 1.793869 125A 1.815459 126A 1.854035 127A 1.888606 128A 1.915666 129A 1.939866 130A 1.987287 131A 2.024762 132A 2.050089 133A 2.106553 134A 2.109822 135A 2.142848 136A 2.180756 137A 2.192747 138A 2.219154 139A 2.269468 140A 2.326416 141A 2.329354 142A 2.343759 143A 2.388324 144A 2.408143 145A 2.429709 146A 2.437782 147A 2.478698 148A 2.492777 149A 2.568477 150A 2.594311 151A 2.622947 152A 2.632426 153A 2.638941 154A 2.700658 155A 2.769064 156A 2.816614 157A 2.818498 158A 2.842461 159A 2.866659 160A 2.896308 161A 2.961915 162A 2.982589 163A 3.106642 164A 3.200349 165A 3.214121 166A 3.239921 167A 3.293210 168A 3.309096 169A 3.337458 170A 3.372332 171A 3.398640 172A 3.425755 173A 3.446488 174A 3.527657 175A 3.534708 176A 3.595443 177A 3.621171 178A 3.653285 179A 3.688814 180A 3.723399 181A 3.726448 182A 3.803759 183A 3.818089 184A 3.853784 185A 3.865294 186A 3.878154 187A 3.903405 188A 3.932427 189A 4.015389 190A 4.037140 191A 4.076789 192A 4.106080 193A 4.162268 194A 4.236755 195A 4.265514 196A 4.297883 197A 4.341236 198A 4.392393 199A 4.467631 200A 4.510834 201A 4.535466 202A 4.561309 203A 4.576351 204A 4.680663 205A 4.697159 206A 4.739795 207A 4.762465 208A 4.885889 209A 4.899883 210A 4.929786 211A 5.029509 212A 5.060300 213A 5.116490 214A 5.281164 215A 5.309074 216A 5.361009 217A 5.386341 218A 5.490253 219A 5.670803 220A 5.765352 221A 5.801180 222A 5.827642 223A 5.964282 224A 6.291676 225A 6.303634 226A 6.318671 227A 6.344354 228A 6.396120 229A 6.411686 230A 6.512076 231A 6.532811 232A 6.550613 233A 6.637690 234A 6.683539 235A 6.748016 236A 6.806898 237A 6.848261 238A 6.891771 239A 6.904938 240A 6.930316 241A 7.083116 242A 7.133192 243A 7.182396 244A 7.233907 245A 7.256982 246A 7.367446 247A 7.405944 248A 7.477553 249A 7.551212 250A 13.408805 251A 13.984483 252A 15.723657 253A 17.286769 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714725592262 => Energetics <= Nuclear Repulsion Energy = 110.9661018629215334 One-Electron Energy = -539.1483034676615489 Two-Electron Energy = 228.8731598181913682 DFT Exchange-Correlation Energy = -29.0544546793739364 Empirical Dispersion Energy = -0.0036507900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671472559226174 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5683 Electronic Dipole Moment: [e a0] X: -0.4685 Y: 1.7272 Z: 3.5478 Dipole Moment: [e a0] X: 0.1253 Y: -0.5233 Z: -1.0205 Total: 1.1537 Dipole Moment: [D] X: 0.3185 Y: -1.3300 Z: -2.5939 Total: 2.9323 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:19 2022 Module time: user time = 101.37 seconds = 1.69 minutes system time = 1.13 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 501.00 seconds = 8.35 minutes system time = 5.71 seconds = 0.10 minutes total time = 48 seconds = 0.80 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:09:19 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 0.611684658363 0.565536600840 15.994914619570 O -1.173743966709 -0.007842182156 0.616220205984 15.994914619570 C 0.161459150087 -0.651117118012 -1.277740675231 12.000000000000 C -0.014965314710 0.048120091808 0.112335335440 12.000000000000 H 0.154353425061 0.121457534080 -2.064721283427 1.007825032230 H -0.653895977205 -1.360837373571 -1.481038197716 1.007825032230 H 1.133694705620 -1.164256167440 -1.333296894227 1.007825032230 Nuclear repulsion = 110.966101862921533 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1209 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000856612439 0.000405364820 0.000334491967 2 -0.000339686274 -0.000079750660 0.000087070727 3 -0.000027467034 0.000007754122 0.000109468580 4 -0.000525298639 -0.000310865419 -0.000405687768 5 0.000012248507 0.000062465183 -0.000056464834 6 0.000061159871 -0.000076375126 -0.000050197242 7 -0.000031484599 -0.000069395723 -0.000060534812 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:22 2022 Module time: user time = 30.23 seconds = 0.50 minutes system time = 0.38 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 531.78 seconds = 8.86 minutes system time = 6.13 seconds = 0.10 minutes total time = 51 seconds = 0.85 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611223166797 0.565256567281 15.994914619570 O -1.173545698689 -0.007774453681 0.616360841535 15.994914619570 C 0.161692449226 -0.651005302218 -1.277590325050 12.000000000000 C -0.014849036848 0.048522755761 0.112324552534 12.000000000000 H 0.154182998206 0.121361727079 -2.064771144919 1.007825032230 H -0.653401269463 -1.361106448490 -1.480606855676 1.007825032230 H 1.134127879713 -1.163767801729 -1.333127830858 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32995 C = 0.18160 [cm^-1] Rotational constants: A = 11256.90816 B = 9891.60496 C = 5444.35137 [MHz] Nuclear repulsion = 110.992344440531738 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152727 Total Blocks = 1207 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.073 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6541804433E-05. Reciprocal condition number of the overlap matrix is 3.0543306480E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60635246511708 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.76997600810199 -1.63624e-01 4.55628e-03 DIIS @DF-RKS iter 2: -218.74089941100669 9.02908e+00 1.21204e-02 DIIS @DF-RKS iter 3: -227.97030562358944 -9.22941e+00 3.50156e-03 DIIS @DF-RKS iter 4: -228.32614656576172 -3.55841e-01 9.11359e-04 DIIS @DF-RKS iter 5: -228.35768679053655 -3.15402e-02 5.87036e-04 DIIS @DF-RKS iter 6: -228.36530596015643 -7.61917e-03 2.71235e-04 DIIS @DF-RKS iter 7: -228.36712353003537 -1.81757e-03 2.78676e-05 DIIS @DF-RKS iter 8: -228.36712016434714 3.36569e-06 3.39272e-05 DIIS @DF-RKS iter 9: -228.36714746448237 -2.73001e-05 5.57874e-06 DIIS @DF-RKS iter 10: -228.36714824185032 -7.77368e-07 7.05860e-07 DIIS @DF-RKS iter 11: -228.36714825733938 -1.54891e-08 1.76958e-07 DIIS @DF-RKS iter 12: -228.36714825833775 -9.98369e-10 3.20987e-08 DIIS @DF-RKS iter 13: -228.36714825837080 -3.30544e-11 6.04147e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000020410 ; deviation = 2.041e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497804 2A -18.496957 3A -9.766714 4A -9.703262 5A -0.728720 6A -0.648823 7A -0.461417 8A -0.249088 9A -0.200657 10A -0.190935 11A -0.173297 12A -0.139342 13A -0.119878 14A -0.015579 15A 0.002770 16A 0.012345 Virtual: 17A 0.098523 18A 0.119855 19A 0.120868 20A 0.145117 21A 0.177194 22A 0.182232 23A 0.188191 24A 0.193229 25A 0.198249 26A 0.199294 27A 0.205682 28A 0.244721 29A 0.246207 30A 0.253191 31A 0.282743 32A 0.286555 33A 0.288249 34A 0.307451 35A 0.318854 36A 0.336088 37A 0.340426 38A 0.349461 39A 0.362621 40A 0.383617 41A 0.391276 42A 0.396038 43A 0.406073 44A 0.421629 45A 0.431742 46A 0.436818 47A 0.444804 48A 0.449863 49A 0.463610 50A 0.477791 51A 0.500010 52A 0.505072 53A 0.510411 54A 0.539908 55A 0.552353 56A 0.567547 57A 0.569692 58A 0.595859 59A 0.601704 60A 0.628718 61A 0.649635 62A 0.658583 63A 0.728745 64A 0.731614 65A 0.745449 66A 0.763349 67A 0.777010 68A 0.799186 69A 0.810072 70A 0.821275 71A 0.839590 72A 0.846089 73A 0.868312 74A 0.876117 75A 0.892565 76A 0.896847 77A 0.910330 78A 0.923162 79A 0.938384 80A 0.940523 81A 0.960653 82A 0.977712 83A 0.983751 84A 1.005834 85A 1.029249 86A 1.041170 87A 1.045150 88A 1.062918 89A 1.073919 90A 1.095340 91A 1.104503 92A 1.115663 93A 1.130665 94A 1.152655 95A 1.186374 96A 1.221346 97A 1.231110 98A 1.246744 99A 1.255588 100A 1.263323 101A 1.290992 102A 1.332536 103A 1.378540 104A 1.384988 105A 1.390880 106A 1.410380 107A 1.442759 108A 1.458907 109A 1.492635 110A 1.497356 111A 1.520412 112A 1.549624 113A 1.566586 114A 1.580045 115A 1.584333 116A 1.607032 117A 1.629135 118A 1.655236 119A 1.679315 120A 1.695105 121A 1.744768 122A 1.747042 123A 1.767599 124A 1.793820 125A 1.815603 126A 1.853947 127A 1.888586 128A 1.915801 129A 1.940297 130A 1.987383 131A 2.024808 132A 2.050168 133A 2.106603 134A 2.109875 135A 2.143018 136A 2.180998 137A 2.192899 138A 2.219342 139A 2.269676 140A 2.326270 141A 2.329493 142A 2.343877 143A 2.388474 144A 2.408345 145A 2.429863 146A 2.438122 147A 2.479021 148A 2.493179 149A 2.569145 150A 2.594486 151A 2.622811 152A 2.632654 153A 2.639066 154A 2.700976 155A 2.769129 156A 2.816674 157A 2.818644 158A 2.842243 159A 2.866539 160A 2.896448 161A 2.962065 162A 2.982574 163A 3.106496 164A 3.200088 165A 3.214273 166A 3.240077 167A 3.293600 168A 3.309393 169A 3.337658 170A 3.372489 171A 3.398801 172A 3.425970 173A 3.446463 174A 3.527980 175A 3.534856 176A 3.595774 177A 3.621385 178A 3.653371 179A 3.689255 180A 3.723744 181A 3.726694 182A 3.804375 183A 3.818530 184A 3.853958 185A 3.865351 186A 3.878501 187A 3.903492 188A 3.932566 189A 4.015583 190A 4.037295 191A 4.077268 192A 4.106534 193A 4.162542 194A 4.237092 195A 4.266078 196A 4.298363 197A 4.341687 198A 4.392650 199A 4.468316 200A 4.510925 201A 4.535576 202A 4.561417 203A 4.576748 204A 4.681420 205A 4.698156 206A 4.740481 207A 4.762693 208A 4.886079 209A 4.900197 210A 4.930081 211A 5.029607 212A 5.060546 213A 5.116676 214A 5.281357 215A 5.308831 216A 5.361133 217A 5.386740 218A 5.490997 219A 5.670850 220A 5.765796 221A 5.801239 222A 5.827750 223A 5.964441 224A 6.291802 225A 6.303760 226A 6.318800 227A 6.344443 228A 6.396179 229A 6.411694 230A 6.512495 231A 6.533045 232A 6.550795 233A 6.637909 234A 6.684048 235A 6.748709 236A 6.807745 237A 6.848406 238A 6.891991 239A 6.905637 240A 6.930692 241A 7.082895 242A 7.133922 243A 7.182589 244A 7.234233 245A 7.257372 246A 7.367790 247A 7.406857 248A 7.478577 249A 7.551746 250A 13.416523 251A 13.996894 252A 15.728021 253A 17.289288 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714825837080 => Energetics <= Nuclear Repulsion Energy = 110.9923444405317383 One-Electron Energy = -539.2003252773918121 Two-Electron Energy = 228.8997034095888523 DFT Exchange-Correlation Energy = -29.0552198010995752 Empirical Dispersion Energy = -0.0036510300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671482583708041 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5945 Y: -2.2503 Z: -4.5678 Electronic Dipole Moment: [e a0] X: -0.4669 Y: 1.7284 Z: 3.5483 Dipole Moment: [e a0] X: 0.1276 Y: -0.5219 Z: -1.0195 Total: 1.1524 Dipole Moment: [D] X: 0.3242 Y: -1.3265 Z: -2.5912 Total: 2.9290 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:31 2022 Module time: user time = 102.70 seconds = 1.71 minutes system time = 1.10 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 634.64 seconds = 10.58 minutes system time = 7.24 seconds = 0.12 minutes total time = 60 seconds = 1.00 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:09:31 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 1.023373046801 0.611223166797 0.565256567281 15.994914619570 O -1.173545698689 -0.007774453681 0.616360841535 15.994914619570 C 0.161692449226 -0.651005302218 -1.277590325050 12.000000000000 C -0.014849036848 0.048522755761 0.112324552534 12.000000000000 H 0.154182998206 0.121361727079 -2.064771144919 1.007825032230 H -0.653401269463 -1.361106448490 -1.480606855676 1.007825032230 H 1.134127879713 -1.163767801729 -1.333127830858 1.007825032230 Nuclear repulsion = 110.992344440531738 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152727 Total Blocks = 1207 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000007590115 -0.000132404838 -0.000058586044 2 -0.000177774205 -0.000096516600 0.000075371449 3 0.000033571871 0.000031514125 0.000191183223 4 0.000113645879 0.000218701748 -0.000102659412 5 0.000014460788 0.000063245250 -0.000045090819 6 0.000060305407 -0.000075231431 -0.000036138480 7 -0.000032084174 -0.000068893442 -0.000066615450 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:35 2022 Module time: user time = 30.11 seconds = 0.50 minutes system time = 0.54 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 665.29 seconds = 11.09 minutes system time = 7.82 seconds = 0.13 minutes total time = 64 seconds = 1.07 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611848599877 0.565705974457 15.994914619570 O -1.173392517541 -0.007631556277 0.616240917996 15.994914619570 C 0.161345114684 -0.651207976722 -1.277945636104 12.000000000000 C -0.014586634782 0.047715721650 0.112350537565 12.000000000000 H 0.154738079420 0.121615256224 -2.064686673977 1.007825032230 H -0.654486274848 -1.360322531196 -1.481447017861 1.007825032230 H 1.133237984349 -1.164976783009 -1.333680055502 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32978 C = 0.18155 [cm^-1] Rotational constants: A = 11256.54924 B = 9886.44899 C = 5442.72154 [MHz] Nuclear repulsion = 110.976358005674015 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152723 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.079 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6538422772E-05. Reciprocal condition number of the overlap matrix is 3.0542621059E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60559050766213 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77015034185408 -1.64560e-01 4.55563e-03 DIIS @DF-RKS iter 2: -218.74086013991189 9.02929e+00 1.21193e-02 DIIS @DF-RKS iter 3: -227.96990038140868 -9.22904e+00 3.50334e-03 DIIS @DF-RKS iter 4: -228.32613027051150 -3.56230e-01 9.11338e-04 DIIS @DF-RKS iter 5: -228.35767083922437 -3.15406e-02 5.87568e-04 DIIS @DF-RKS iter 6: -228.36529682503092 -7.62599e-03 2.71842e-04 DIIS @DF-RKS iter 7: -228.36711021323580 -1.81339e-03 3.60394e-05 DIIS @DF-RKS iter 8: -228.36709591941647 1.42938e-05 4.60952e-05 DIIS @DF-RKS iter 9: -228.36714731922612 -5.13998e-05 4.03520e-06 DIIS @DF-RKS iter 10: -228.36714774211796 -4.22892e-07 7.18695e-07 DIIS @DF-RKS iter 11: -228.36714775822361 -1.61056e-08 1.77716e-07 DIIS @DF-RKS iter 12: -228.36714775922968 -1.00607e-09 3.21290e-08 DIIS @DF-RKS iter 13: -228.36714775926274 -3.30544e-11 6.05355e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000018096 ; deviation = 1.810e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497828 2A -18.496931 3A -9.766775 4A -9.703368 5A -0.728587 6A -0.648644 7A -0.461500 8A -0.249142 9A -0.200682 10A -0.190996 11A -0.173254 12A -0.139285 13A -0.119826 14A -0.015518 15A 0.002711 16A 0.012421 Virtual: 17A 0.098509 18A 0.119852 19A 0.120852 20A 0.145114 21A 0.177199 22A 0.182236 23A 0.188201 24A 0.193186 25A 0.198217 26A 0.199291 27A 0.205600 28A 0.244718 29A 0.246171 30A 0.253198 31A 0.282720 32A 0.286542 33A 0.288268 34A 0.307403 35A 0.318877 36A 0.336073 37A 0.340376 38A 0.349470 39A 0.362564 40A 0.383646 41A 0.391272 42A 0.396027 43A 0.405995 44A 0.421570 45A 0.431709 46A 0.436809 47A 0.444776 48A 0.449852 49A 0.463523 50A 0.477778 51A 0.499962 52A 0.505077 53A 0.510411 54A 0.539965 55A 0.552356 56A 0.567388 57A 0.569649 58A 0.595846 59A 0.601799 60A 0.628690 61A 0.649401 62A 0.658453 63A 0.728786 64A 0.731558 65A 0.745478 66A 0.763409 67A 0.777076 68A 0.799183 69A 0.810067 70A 0.821189 71A 0.839500 72A 0.846017 73A 0.868139 74A 0.876229 75A 0.892580 76A 0.896834 77A 0.910214 78A 0.923091 79A 0.938297 80A 0.940546 81A 0.960578 82A 0.977683 83A 0.983715 84A 1.005861 85A 1.029287 86A 1.041089 87A 1.045098 88A 1.062858 89A 1.073998 90A 1.095302 91A 1.104480 92A 1.115653 93A 1.130580 94A 1.152740 95A 1.186253 96A 1.221307 97A 1.230952 98A 1.246708 99A 1.255422 100A 1.263279 101A 1.290766 102A 1.332596 103A 1.378498 104A 1.384795 105A 1.391062 106A 1.410215 107A 1.442700 108A 1.458885 109A 1.492679 110A 1.497318 111A 1.520349 112A 1.549533 113A 1.566543 114A 1.579875 115A 1.584475 116A 1.606934 117A 1.628857 118A 1.655117 119A 1.679314 120A 1.695155 121A 1.744770 122A 1.747147 123A 1.767370 124A 1.793842 125A 1.815610 126A 1.853954 127A 1.888679 128A 1.916184 129A 1.940073 130A 1.987359 131A 2.024645 132A 2.050060 133A 2.106537 134A 2.109814 135A 2.142842 136A 2.180801 137A 2.192836 138A 2.219266 139A 2.269480 140A 2.326480 141A 2.329408 142A 2.343839 143A 2.388524 144A 2.408135 145A 2.429871 146A 2.438046 147A 2.478932 148A 2.493147 149A 2.568455 150A 2.594317 151A 2.622809 152A 2.632716 153A 2.639091 154A 2.700209 155A 2.769219 156A 2.816461 157A 2.818462 158A 2.842376 159A 2.866553 160A 2.896188 161A 2.962072 162A 2.982784 163A 3.106645 164A 3.200348 165A 3.213793 166A 3.239870 167A 3.293351 168A 3.309182 169A 3.337285 170A 3.372398 171A 3.398692 172A 3.425759 173A 3.446673 174A 3.528048 175A 3.534735 176A 3.595310 177A 3.621195 178A 3.653431 179A 3.688983 180A 3.723437 181A 3.726341 182A 3.804254 183A 3.818112 184A 3.853986 185A 3.865372 186A 3.878452 187A 3.903431 188A 3.932518 189A 4.015423 190A 4.037417 191A 4.076892 192A 4.106133 193A 4.162269 194A 4.236928 195A 4.265883 196A 4.298294 197A 4.341392 198A 4.392601 199A 4.468077 200A 4.510935 201A 4.535534 202A 4.561170 203A 4.576274 204A 4.681000 205A 4.697197 206A 4.739905 207A 4.762444 208A 4.885832 209A 4.900102 210A 4.929815 211A 5.029557 212A 5.060485 213A 5.116584 214A 5.281265 215A 5.308945 216A 5.361269 217A 5.386376 218A 5.490648 219A 5.670844 220A 5.765478 221A 5.801148 222A 5.827621 223A 5.964210 224A 6.291742 225A 6.303582 226A 6.318759 227A 6.344335 228A 6.396109 229A 6.411809 230A 6.512618 231A 6.532730 232A 6.550661 233A 6.637688 234A 6.683839 235A 6.748105 236A 6.807377 237A 6.848417 238A 6.892037 239A 6.904742 240A 6.930730 241A 7.082718 242A 7.133068 243A 7.182591 244A 7.234027 245A 7.257000 246A 7.367556 247A 7.406639 248A 7.477258 249A 7.551806 250A 13.408513 251A 13.990462 252A 15.723734 253A 17.291310 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714775926274 => Energetics <= Nuclear Repulsion Energy = 110.9763580056740153 One-Electron Energy = -539.1689509364273363 Two-Electron Energy = 228.8838702731796673 DFT Exchange-Correlation Energy = -29.0547743516890620 Empirical Dispersion Energy = -0.0036507500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671477592627355 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5932 Y: -2.2505 Z: -4.5690 Electronic Dipole Moment: [e a0] X: -0.4668 Y: 1.7271 Z: 3.5481 Dipole Moment: [e a0] X: 0.1263 Y: -0.5234 Z: -1.0209 Total: 1.1542 Dipole Moment: [D] X: 0.3211 Y: -1.3304 Z: -2.5947 Total: 2.9336 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:44 2022 Module time: user time = 101.42 seconds = 1.69 minutes system time = 1.05 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 766.87 seconds = 12.78 minutes system time = 8.88 seconds = 0.15 minutes total time = 73 seconds = 1.22 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:09:44 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 1.023373046801 0.611848599877 0.565705974457 15.994914619570 O -1.173392517541 -0.007631556277 0.616240917996 15.994914619570 C 0.161345114684 -0.651207976722 -1.277945636104 12.000000000000 C -0.014586634782 0.047715721650 0.112350537565 12.000000000000 H 0.154738079420 0.121615256224 -2.064686673977 1.007825032230 H -0.654486274848 -1.360322531196 -1.481447017861 1.007825032230 H 1.133237984349 -1.164976783009 -1.333680055502 1.007825032230 Nuclear repulsion = 110.976358005674015 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152723 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000365950259 0.000317945474 0.000285620447 2 -0.000197222978 0.000055550762 0.000107038557 3 -0.000063889979 0.000033453638 0.000077593198 4 -0.000117244008 -0.000388499024 -0.000332825512 5 0.000009751712 0.000058717797 -0.000068665276 6 0.000050972914 -0.000078444482 -0.000059145452 7 -0.000041598785 -0.000061419420 -0.000050772959 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:47 2022 Module time: user time = 30.12 seconds = 0.50 minutes system time = 0.51 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 797.56 seconds = 13.29 minutes system time = 9.42 seconds = 0.16 minutes total time = 76 seconds = 1.27 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565121112486 15.994914619570 O -1.173620292584 -0.007674135100 0.616282079468 15.994914619570 C 0.161655356832 -0.650941863871 -1.277630127116 12.000000000000 C -0.014697306773 0.047847482993 0.112680262430 12.000000000000 H 0.155152531845 0.121945169241 -2.064309464142 1.007825032230 H -0.654044793035 -1.360133303332 -1.481389617258 1.007825032230 H 1.133620757660 -1.164594548507 -1.333168433403 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37545 B = 0.32995 C = 0.18159 [cm^-1] Rotational constants: A = 11255.64527 B = 9891.57861 C = 5444.06468 [MHz] Nuclear repulsion = 110.988888526080459 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1203 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.074 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6548381566E-05. Reciprocal condition number of the overlap matrix is 3.0548965136E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60617993932465 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77001239841863 -1.63832e-01 4.55613e-03 DIIS @DF-RKS iter 2: -218.74127071925517 9.02874e+00 1.21198e-02 DIIS @DF-RKS iter 3: -227.97022636324917 -9.22896e+00 3.50195e-03 DIIS @DF-RKS iter 4: -228.32613846069802 -3.55912e-01 9.11405e-04 DIIS @DF-RKS iter 5: -228.35768275834789 -3.15443e-02 5.87184e-04 DIIS @DF-RKS iter 6: -228.36530391176763 -7.62115e-03 2.71378e-04 DIIS @DF-RKS iter 7: -228.36712068324942 -1.81677e-03 2.98682e-05 DIIS @DF-RKS iter 8: -228.36711284780876 7.83544e-06 3.81021e-05 DIIS @DF-RKS iter 9: -228.36714761676930 -3.47690e-05 4.98366e-06 DIIS @DF-RKS iter 10: -228.36714824354266 -6.26773e-07 7.16719e-07 DIIS @DF-RKS iter 11: -228.36714825955571 -1.60130e-08 1.77269e-07 DIIS @DF-RKS iter 12: -228.36714826055680 -1.00110e-09 3.20811e-08 DIIS @DF-RKS iter 13: -228.36714826059062 -3.38218e-11 6.05343e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019295 ; deviation = 1.930e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497829 2A -18.496958 3A -9.766735 4A -9.703272 5A -0.728690 6A -0.648804 7A -0.461421 8A -0.249097 9A -0.200656 10A -0.190941 11A -0.173291 12A -0.139338 13A -0.119863 14A -0.015581 15A 0.002766 16A 0.012340 Virtual: 17A 0.098523 18A 0.119861 19A 0.120861 20A 0.145116 21A 0.177193 22A 0.182233 23A 0.188196 24A 0.193203 25A 0.198240 26A 0.199302 27A 0.205660 28A 0.244717 29A 0.246193 30A 0.253231 31A 0.282724 32A 0.286552 33A 0.288268 34A 0.307435 35A 0.318857 36A 0.336077 37A 0.340387 38A 0.349487 39A 0.362598 40A 0.383674 41A 0.391303 42A 0.396055 43A 0.405999 44A 0.421597 45A 0.431733 46A 0.436829 47A 0.444815 48A 0.449867 49A 0.463574 50A 0.477789 51A 0.499991 52A 0.505070 53A 0.510407 54A 0.540012 55A 0.552394 56A 0.567472 57A 0.569655 58A 0.595840 59A 0.601693 60A 0.628659 61A 0.649587 62A 0.658470 63A 0.728787 64A 0.731625 65A 0.745569 66A 0.763390 67A 0.777081 68A 0.799125 69A 0.810085 70A 0.821182 71A 0.839575 72A 0.846068 73A 0.868173 74A 0.876217 75A 0.892575 76A 0.896880 77A 0.910290 78A 0.923115 79A 0.938302 80A 0.940559 81A 0.960627 82A 0.977705 83A 0.983726 84A 1.005841 85A 1.029323 86A 1.041185 87A 1.045124 88A 1.062870 89A 1.074001 90A 1.095326 91A 1.104526 92A 1.115660 93A 1.130668 94A 1.152720 95A 1.186333 96A 1.221384 97A 1.231055 98A 1.246788 99A 1.255503 100A 1.263370 101A 1.290788 102A 1.332585 103A 1.378537 104A 1.384836 105A 1.391058 106A 1.410344 107A 1.442745 108A 1.458908 109A 1.492661 110A 1.497371 111A 1.520445 112A 1.549619 113A 1.566653 114A 1.579876 115A 1.584410 116A 1.606973 117A 1.628878 118A 1.655183 119A 1.679321 120A 1.695221 121A 1.744798 122A 1.747129 123A 1.767400 124A 1.793831 125A 1.815793 126A 1.853997 127A 1.888557 128A 1.915997 129A 1.940150 130A 1.987375 131A 2.024800 132A 2.050056 133A 2.106589 134A 2.109888 135A 2.142994 136A 2.180900 137A 2.192970 138A 2.219378 139A 2.269555 140A 2.326443 141A 2.329308 142A 2.343863 143A 2.388518 144A 2.408320 145A 2.429878 146A 2.438084 147A 2.479029 148A 2.493018 149A 2.568614 150A 2.594360 151A 2.622918 152A 2.632759 153A 2.639050 154A 2.700500 155A 2.769306 156A 2.816595 157A 2.818636 158A 2.842427 159A 2.866630 160A 2.896513 161A 2.962085 162A 2.982645 163A 3.106549 164A 3.200419 165A 3.213900 166A 3.239918 167A 3.293601 168A 3.309253 169A 3.337400 170A 3.372566 171A 3.398862 172A 3.425985 173A 3.446588 174A 3.528227 175A 3.534795 176A 3.595558 177A 3.621402 178A 3.653466 179A 3.689018 180A 3.723625 181A 3.726484 182A 3.804377 183A 3.818454 184A 3.854105 185A 3.865405 186A 3.878387 187A 3.903494 188A 3.932747 189A 4.015464 190A 4.037316 191A 4.077044 192A 4.106524 193A 4.162409 194A 4.236982 195A 4.266118 196A 4.298112 197A 4.341446 198A 4.392782 199A 4.468200 200A 4.510897 201A 4.535601 202A 4.561441 203A 4.576738 204A 4.681265 205A 4.697861 206A 4.740353 207A 4.762634 208A 4.885870 209A 4.900630 210A 4.929923 211A 5.029606 212A 5.060636 213A 5.116786 214A 5.281445 215A 5.309074 216A 5.361291 217A 5.386586 218A 5.490574 219A 5.670884 220A 5.765623 221A 5.801190 222A 5.827733 223A 5.964434 224A 6.291706 225A 6.303749 226A 6.318744 227A 6.344444 228A 6.396213 229A 6.411834 230A 6.512470 231A 6.532864 232A 6.550807 233A 6.637944 234A 6.683997 235A 6.748531 236A 6.807564 237A 6.848391 238A 6.892341 239A 6.905056 240A 6.930643 241A 7.082954 242A 7.133730 243A 7.182565 244A 7.234198 245A 7.257218 246A 7.367641 247A 7.406659 248A 7.478400 249A 7.551653 250A 13.414918 251A 13.995310 252A 15.725974 253A 17.291505 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714826059062 => Energetics <= Nuclear Repulsion Energy = 110.9888885260804585 One-Electron Energy = -539.1934577059078038 Two-Electron Energy = 228.8961822339016123 DFT Exchange-Correlation Energy = -29.0551102946648996 Empirical Dispersion Energy = -0.0036510200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671482605906249 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5943 Y: -2.2496 Z: -4.5681 Electronic Dipole Moment: [e a0] X: -0.4670 Y: 1.7273 Z: 3.5487 Dipole Moment: [e a0] X: 0.1273 Y: -0.5223 Z: -1.0194 Total: 1.1525 Dipole Moment: [D] X: 0.3236 Y: -1.3277 Z: -2.5910 Total: 2.9293 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:56 2022 Module time: user time = 101.01 seconds = 1.68 minutes system time = 1.04 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 898.72 seconds = 14.98 minutes system time = 10.47 seconds = 0.17 minutes total time = 85 seconds = 1.42 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:09:56 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 1.023373046801 0.611535883337 0.565121112486 15.994914619570 O -1.173620292584 -0.007674135100 0.616282079468 15.994914619570 C 0.161655356832 -0.650941863871 -1.277630127116 12.000000000000 C -0.014697306773 0.047847482993 0.112680262430 12.000000000000 H 0.155152531845 0.121945169241 -2.064309464142 1.007825032230 H -0.654044793035 -1.360133303332 -1.481389617258 1.007825032230 H 1.133620757660 -1.164594548507 -1.333168433403 1.007825032230 Nuclear repulsion = 110.988888526080459 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1203 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000087549029 0.000040719332 -0.000063209819 2 -0.000232170585 0.000000169420 0.000020603370 3 0.000015906958 0.000099611602 0.000141961850 4 0.000102971536 -0.000133687289 0.000019866728 5 0.000012528552 0.000057642780 -0.000068417889 6 0.000056287442 -0.000064721698 -0.000035560740 7 -0.000037414614 -0.000061828486 -0.000055937957 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:09:59 2022 Module time: user time = 30.31 seconds = 0.51 minutes system time = 0.35 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 929.60 seconds = 15.49 minutes system time = 10.84 seconds = 0.18 minutes total time = 88 seconds = 1.47 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565841429252 15.994914619570 O -1.173317923646 -0.007731874858 0.616319680064 15.994914619570 C 0.161382207078 -0.651271415069 -1.277905834039 12.000000000000 C -0.014738364857 0.048390994419 0.111994827670 12.000000000000 H 0.153768545781 0.121031814063 -2.065148354754 1.007825032230 H -0.653842751275 -1.361295676354 -1.480664256279 1.007825032230 H 1.133745106402 -1.164150036232 -1.333639452957 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37552 B = 0.32978 C = 0.18156 [cm^-1] Rotational constants: A = 11257.80972 B = 9886.47726 C = 5443.00812 [MHz] Nuclear repulsion = 110.979810831445008 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152724 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.077 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6531854855E-05. Reciprocal condition number of the overlap matrix is 3.0536970047E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60576284039783 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77011413995706 -1.64351e-01 4.55578e-03 DIIS @DF-RKS iter 2: -218.74048866853462 9.02963e+00 1.21199e-02 DIIS @DF-RKS iter 3: -227.96998001203295 -9.22949e+00 3.50294e-03 DIIS @DF-RKS iter 4: -228.32613858535441 -3.56159e-01 9.11290e-04 DIIS @DF-RKS iter 5: -228.35767541990509 -3.15368e-02 5.87403e-04 DIIS @DF-RKS iter 6: -228.36529960505709 -7.62419e-03 2.71652e-04 DIIS @DF-RKS iter 7: -228.36711440888902 -1.81480e-03 3.36495e-05 DIIS @DF-RKS iter 8: -228.36710129479826 1.31141e-05 4.36967e-05 DIIS @DF-RKS iter 9: -228.36714737443120 -4.60796e-05 4.29358e-06 DIIS @DF-RKS iter 10: -228.36714784874141 -4.74310e-07 7.07755e-07 DIIS @DF-RKS iter 11: -228.36714786432012 -1.55787e-08 1.77397e-07 DIIS @DF-RKS iter 12: -228.36714786532337 -1.00326e-09 3.21440e-08 DIIS @DF-RKS iter 13: -228.36714786535651 -3.31397e-11 6.04141e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019210 ; deviation = 1.921e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497803 2A -18.496930 3A -9.766754 4A -9.703358 5A -0.728617 6A -0.648664 7A -0.461496 8A -0.249132 9A -0.200682 10A -0.190990 11A -0.173260 12A -0.139290 13A -0.119841 14A -0.015516 15A 0.002715 16A 0.012426 Virtual: 17A 0.098510 18A 0.119846 19A 0.120860 20A 0.145115 21A 0.177199 22A 0.182236 23A 0.188197 24A 0.193212 25A 0.198226 26A 0.199283 27A 0.205622 28A 0.244722 29A 0.246185 30A 0.253159 31A 0.282740 32A 0.286545 33A 0.288249 34A 0.307420 35A 0.318874 36A 0.336084 37A 0.340415 38A 0.349444 39A 0.362588 40A 0.383590 41A 0.391244 42A 0.396010 43A 0.406069 44A 0.421602 45A 0.431718 46A 0.436799 47A 0.444765 48A 0.449848 49A 0.463559 50A 0.477780 51A 0.499980 52A 0.505079 53A 0.510415 54A 0.539861 55A 0.552315 56A 0.567463 57A 0.569686 58A 0.595866 59A 0.601810 60A 0.628749 61A 0.649448 62A 0.658565 63A 0.728744 64A 0.731547 65A 0.745358 66A 0.763367 67A 0.777005 68A 0.799244 69A 0.810053 70A 0.821283 71A 0.839514 72A 0.846039 73A 0.868278 74A 0.876129 75A 0.892569 76A 0.896800 77A 0.910254 78A 0.923139 79A 0.938378 80A 0.940511 81A 0.960603 82A 0.977690 83A 0.983740 84A 1.005854 85A 1.029212 86A 1.041074 87A 1.045124 88A 1.062905 89A 1.073917 90A 1.095315 91A 1.104457 92A 1.115655 93A 1.130576 94A 1.152675 95A 1.186293 96A 1.221269 97A 1.231007 98A 1.246663 99A 1.255508 100A 1.263231 101A 1.290971 102A 1.332548 103A 1.378500 104A 1.384949 105A 1.390884 106A 1.410251 107A 1.442713 108A 1.458884 109A 1.492651 110A 1.497304 111A 1.520316 112A 1.549538 113A 1.566477 114A 1.580042 115A 1.584399 116A 1.606993 117A 1.629115 118A 1.655169 119A 1.679308 120A 1.695037 121A 1.744748 122A 1.747053 123A 1.767570 124A 1.793832 125A 1.815420 126A 1.853904 127A 1.888705 128A 1.915989 129A 1.940223 130A 1.987367 131A 2.024653 132A 2.050172 133A 2.106550 134A 2.109801 135A 2.142865 136A 2.180899 137A 2.192765 138A 2.219231 139A 2.269601 140A 2.326308 141A 2.329593 142A 2.343852 143A 2.388480 144A 2.408159 145A 2.429858 146A 2.438083 147A 2.478926 148A 2.493307 149A 2.568985 150A 2.594444 151A 2.622701 152A 2.632611 153A 2.639107 154A 2.700685 155A 2.769039 156A 2.816537 157A 2.818475 158A 2.842192 159A 2.866462 160A 2.896123 161A 2.962053 162A 2.982713 163A 3.106591 164A 3.200018 165A 3.214167 166A 3.240028 167A 3.293349 168A 3.309323 169A 3.337543 170A 3.372319 171A 3.398631 172A 3.425744 173A 3.446548 174A 3.527801 175A 3.534797 176A 3.595528 177A 3.621178 178A 3.653336 179A 3.689220 180A 3.723561 181A 3.726547 182A 3.804246 183A 3.818193 184A 3.853836 185A 3.865321 186A 3.878564 187A 3.903427 188A 3.932335 189A 4.015541 190A 4.037395 191A 4.077118 192A 4.106142 193A 4.162402 194A 4.237037 195A 4.265841 196A 4.298540 197A 4.341637 198A 4.392469 199A 4.468193 200A 4.510963 201A 4.535508 202A 4.561146 203A 4.576286 204A 4.681157 205A 4.697494 206A 4.740031 207A 4.762500 208A 4.886040 209A 4.899671 210A 4.929973 211A 5.029558 212A 5.060396 213A 5.116474 214A 5.281176 215A 5.308701 216A 5.361112 217A 5.386530 218A 5.491071 219A 5.670810 220A 5.765651 221A 5.801197 222A 5.827638 223A 5.964217 224A 6.291839 225A 6.303594 226A 6.318816 227A 6.344334 228A 6.396074 229A 6.411669 230A 6.512643 231A 6.532912 232A 6.550650 233A 6.637653 234A 6.683890 235A 6.748281 236A 6.807558 237A 6.848432 238A 6.891690 239A 6.905319 240A 6.930779 241A 7.082659 242A 7.133259 243A 7.182615 244A 7.234063 245A 7.257153 246A 7.367706 247A 7.406836 248A 7.477434 249A 7.551898 250A 13.410131 251A 13.992022 252A 15.725778 253A 17.289086 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714786535651 => Energetics <= Nuclear Repulsion Energy = 110.9798108314450076 One-Electron Energy = -539.1758129909341051 Two-Electron Energy = 228.8873887365862743 DFT Exchange-Correlation Energy = -29.0548836824536565 Empirical Dispersion Energy = -0.0036507600000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671478653565146 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5933 Y: -2.2512 Z: -4.5687 Electronic Dipole Moment: [e a0] X: -0.4668 Y: 1.7282 Z: 3.5477 Dipole Moment: [e a0] X: 0.1266 Y: -0.5230 Z: -1.0209 Total: 1.1540 Dipole Moment: [D] X: 0.3217 Y: -1.3292 Z: -2.5950 Total: 2.9333 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:08 2022 Module time: user time = 100.50 seconds = 1.68 minutes system time = 1.03 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1030.27 seconds = 17.17 minutes system time = 11.89 seconds = 0.20 minutes total time = 97 seconds = 1.62 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:10:08 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 1.023373046801 0.611535883337 0.565841429252 15.994914619570 O -1.173317923646 -0.007731874858 0.616319680064 15.994914619570 C 0.161382207078 -0.651271415069 -1.277905834039 12.000000000000 C -0.014738364857 0.048390994419 0.111994827670 12.000000000000 H 0.153768545781 0.121031814063 -2.065148354754 1.007825032230 H -0.653842751275 -1.361295676354 -1.480664256279 1.007825032230 H 1.133745106402 -1.164150036232 -1.333639452957 1.007825032230 Nuclear repulsion = 110.979810831445008 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152724 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000271285784 0.000144781410 0.000290532589 2 -0.000142809537 -0.000041104847 0.000161813012 3 -0.000046171515 -0.000034700729 0.000126808221 4 -0.000107029331 -0.000036085269 -0.000455594479 5 0.000011702837 0.000064374086 -0.000045446491 6 0.000054966987 -0.000088970503 -0.000059708413 7 -0.000036347643 -0.000068435483 -0.000061440675 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:12 2022 Module time: user time = 30.09 seconds = 0.50 minutes system time = 0.46 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1060.91 seconds = 17.68 minutes system time = 12.40 seconds = 0.21 minutes total time = 101 seconds = 1.68 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 8 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173890970175 -0.007677410249 0.616514616320 15.994914619570 C 0.161609914701 -0.651147509085 -1.277901354073 12.000000000000 C -0.014245431476 0.048140172160 0.112221421835 12.000000000000 H 0.154316890555 0.121410902944 -2.064896225990 1.007825032230 H -0.653898544601 -1.360778030181 -1.480896994495 1.007825032230 H 1.133766670231 -1.164399993810 -1.333788008552 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37537 B = 0.32978 C = 0.18153 [cm^-1] Rotational constants: A = 11253.25276 B = 9886.61646 C = 5441.99401 [MHz] Nuclear repulsion = 110.968427620476248 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.074 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6539799574E-05. Reciprocal condition number of the overlap matrix is 3.0544093742E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60521975430845 -2.27605e+02 0.00000e+00 @DF-RKS iter 1: -227.77023256053826 -1.65013e-01 4.55527e-03 DIIS @DF-RKS iter 2: -218.74231793059587 9.02791e+00 1.21174e-02 DIIS @DF-RKS iter 3: -227.96969345562900 -9.22738e+00 3.50436e-03 DIIS @DF-RKS iter 4: -228.32610121160846 -3.56408e-01 9.11509e-04 DIIS @DF-RKS iter 5: -228.35766810688057 -3.15669e-02 5.87599e-04 DIIS @DF-RKS iter 6: -228.36530427430029 -7.63617e-03 2.71222e-04 DIIS @DF-RKS iter 7: -228.36712856502655 -1.82429e-03 2.30015e-05 DIIS @DF-RKS iter 8: -228.36714221321375 -1.36482e-05 1.40526e-05 DIIS @DF-RKS iter 9: -228.36714407828055 -1.86507e-06 1.09729e-05 DIIS @DF-RKS iter 10: -228.36714702953356 -2.95125e-06 7.38497e-07 DIIS @DF-RKS iter 11: -228.36714704636219 -1.68286e-08 1.76935e-07 DIIS @DF-RKS iter 12: -228.36714704736005 -9.97858e-10 3.20384e-08 DIIS @DF-RKS iter 13: -228.36714704739333 -3.32818e-11 5.98028e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019705 ; deviation = 1.970e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497747 2A -18.497089 3A -9.766826 4A -9.703374 5A -0.728520 6A -0.648622 7A -0.461502 8A -0.249161 9A -0.200683 10A -0.190996 11A -0.173242 12A -0.139291 13A -0.119795 14A -0.015535 15A 0.002710 16A 0.012395 Virtual: 17A 0.098508 18A 0.119845 19A 0.120859 20A 0.145114 21A 0.177201 22A 0.182234 23A 0.188201 24A 0.193197 25A 0.198215 26A 0.199275 27A 0.205558 28A 0.244713 29A 0.246190 30A 0.253166 31A 0.282715 32A 0.286540 33A 0.288255 34A 0.307416 35A 0.318861 36A 0.336079 37A 0.340398 38A 0.349442 39A 0.362581 40A 0.383604 41A 0.391250 42A 0.396027 43A 0.406000 44A 0.421584 45A 0.431700 46A 0.436811 47A 0.444765 48A 0.449835 49A 0.463538 50A 0.477761 51A 0.499954 52A 0.505092 53A 0.510405 54A 0.539903 55A 0.552327 56A 0.567392 57A 0.569643 58A 0.595748 59A 0.601642 60A 0.628717 61A 0.649346 62A 0.658572 63A 0.728703 64A 0.731555 65A 0.745434 66A 0.763374 67A 0.776988 68A 0.799180 69A 0.810057 70A 0.821208 71A 0.839544 72A 0.846005 73A 0.868215 74A 0.876138 75A 0.892548 76A 0.896813 77A 0.910230 78A 0.923067 79A 0.938293 80A 0.940527 81A 0.960582 82A 0.977738 83A 0.983690 84A 1.005810 85A 1.029185 86A 1.041076 87A 1.045088 88A 1.062886 89A 1.073982 90A 1.095251 91A 1.104460 92A 1.115624 93A 1.130569 94A 1.152646 95A 1.186281 96A 1.221287 97A 1.230956 98A 1.246657 99A 1.255511 100A 1.263269 101A 1.290845 102A 1.332550 103A 1.378540 104A 1.384915 105A 1.390960 106A 1.410226 107A 1.442704 108A 1.458852 109A 1.492651 110A 1.497309 111A 1.520305 112A 1.549543 113A 1.566479 114A 1.579949 115A 1.584402 116A 1.606958 117A 1.628818 118A 1.655094 119A 1.679270 120A 1.695063 121A 1.744760 122A 1.747079 123A 1.767494 124A 1.793783 125A 1.815586 126A 1.854231 127A 1.888422 128A 1.915840 129A 1.940138 130A 1.987215 131A 2.024615 132A 2.050157 133A 2.106542 134A 2.109797 135A 2.142772 136A 2.180753 137A 2.192800 138A 2.219197 139A 2.269527 140A 2.326406 141A 2.329424 142A 2.343793 143A 2.388299 144A 2.408084 145A 2.429755 146A 2.437951 147A 2.478816 148A 2.492988 149A 2.568752 150A 2.594034 151A 2.622675 152A 2.632431 153A 2.638952 154A 2.700527 155A 2.769503 156A 2.816518 157A 2.818462 158A 2.842196 159A 2.866572 160A 2.896258 161A 2.962069 162A 2.982503 163A 3.106660 164A 3.200305 165A 3.213905 166A 3.240018 167A 3.293231 168A 3.309204 169A 3.337502 170A 3.372238 171A 3.398546 172A 3.425626 173A 3.446538 174A 3.527718 175A 3.534766 176A 3.595427 177A 3.621145 178A 3.653252 179A 3.688924 180A 3.723435 181A 3.726461 182A 3.803795 183A 3.818177 184A 3.854034 185A 3.865116 186A 3.878306 187A 3.903275 188A 3.932496 189A 4.015421 190A 4.037229 191A 4.076868 192A 4.106137 193A 4.162293 194A 4.236842 195A 4.265637 196A 4.298340 197A 4.341113 198A 4.392457 199A 4.467745 200A 4.510935 201A 4.535518 202A 4.561036 203A 4.576395 204A 4.680283 205A 4.697281 206A 4.739928 207A 4.762558 208A 4.885901 209A 4.899738 210A 4.929751 211A 5.029528 212A 5.060260 213A 5.116501 214A 5.281247 215A 5.308869 216A 5.361074 217A 5.386644 218A 5.490202 219A 5.670801 220A 5.765516 221A 5.801150 222A 5.827686 223A 5.964072 224A 6.291725 225A 6.303595 226A 6.318705 227A 6.344336 228A 6.396074 229A 6.411699 230A 6.512325 231A 6.532771 232A 6.550584 233A 6.637647 234A 6.683636 235A 6.748073 236A 6.806988 237A 6.848337 238A 6.891778 239A 6.904858 240A 6.930478 241A 7.082845 242A 7.133038 243A 7.182489 244A 7.233895 245A 7.256908 246A 7.367719 247A 7.406229 248A 7.477185 249A 7.551511 250A 13.404782 251A 13.988876 252A 15.722999 253A 17.289410 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714704739333 => Energetics <= Nuclear Repulsion Energy = 110.9684276204762483 One-Electron Energy = -539.1531049342505639 Two-Electron Energy = 228.8757201274967770 DFT Exchange-Correlation Energy = -29.0545391511157902 Empirical Dispersion Energy = -0.0036507100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671470473933311 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2506 Z: -4.5688 Electronic Dipole Moment: [e a0] X: -0.4637 Y: 1.7283 Z: 3.5477 Dipole Moment: [e a0] X: 0.1301 Y: -0.5222 Z: -1.0211 Total: 1.1542 Dipole Moment: [D] X: 0.3307 Y: -1.3274 Z: -2.5953 Total: 2.9337 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:20 2022 Module time: user time = 101.29 seconds = 1.69 minutes system time = 0.97 seconds = 0.02 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 1162.36 seconds = 19.37 minutes system time = 13.38 seconds = 0.22 minutes total time = 109 seconds = 1.82 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:10:20 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173890970175 -0.007677410249 0.616514616320 15.994914619570 C 0.161609914701 -0.651147509085 -1.277901354073 12.000000000000 C -0.014245431476 0.048140172160 0.112221421835 12.000000000000 H 0.154316890555 0.121410902944 -2.064896225990 1.007825032230 H -0.653898544601 -1.360778030181 -1.480896994495 1.007825032230 H 1.133766670231 -1.164399993810 -1.333788008552 1.007825032230 Nuclear repulsion = 110.968427620476248 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000011938087 0.000009951633 0.000052468297 2 -0.001048809111 -0.000042131445 0.000487017468 3 0.000010635954 0.000019181071 0.000086350237 4 0.001040825970 0.000044103581 -0.000492554374 5 0.000012580528 0.000058712089 -0.000058977077 6 0.000046094701 -0.000087594795 -0.000054190331 7 -0.000044400832 -0.000063452865 -0.000061844521 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:24 2022 Module time: user time = 30.16 seconds = 0.50 minutes system time = 0.44 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1193.10 seconds = 19.88 minutes system time = 13.84 seconds = 0.23 minutes total time = 113 seconds = 1.88 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 9 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173047246055 -0.007728599709 0.616087143211 15.994914619570 C 0.161427649209 -0.651065769855 -1.277634607082 12.000000000000 C -0.015190240154 0.048098305252 0.112453668264 12.000000000000 H 0.154604187071 0.121566080360 -2.064561592907 1.007825032230 H -0.653988999709 -1.360650949505 -1.481156879041 1.007825032230 H 1.133599193831 -1.164344590928 -1.333019877808 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37560 B = 0.32994 C = 0.18163 [cm^-1] Rotational constants: A = 11260.19932 B = 9891.44410 C = 5445.07922 [MHz] Nuclear repulsion = 111.000310577517084 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1212 Max Points = 255 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.081 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6540431510E-05. Reciprocal condition number of the overlap matrix is 3.0541835163E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60672526659104 -2.27607e+02 0.00000e+00 @DF-RKS iter 1: -227.76989136247855 -1.63166e-01 4.55665e-03 DIIS @DF-RKS iter 2: -218.73944224825016 9.03045e+00 1.21222e-02 DIIS @DF-RKS iter 3: -227.97050446323377 -9.23106e+00 3.50057e-03 DIIS @DF-RKS iter 4: -228.32617260958131 -3.55668e-01 9.11224e-04 DIIS @DF-RKS iter 5: -228.35767429470923 -3.15017e-02 5.87496e-04 DIIS @DF-RKS iter 6: -228.36527752470067 -7.60323e-03 2.73322e-04 DIIS @DF-RKS iter 7: -228.36706566694076 -1.78814e-03 5.58152e-05 DIIS @DF-RKS iter 8: -228.36708520936048 -1.95424e-05 5.03774e-05 DIIS @DF-RKS iter 9: -228.36714726068845 -6.20513e-05 3.18474e-06 DIIS @DF-RKS iter 10: -228.36714753863168 -2.77943e-07 7.12243e-07 DIIS @DF-RKS iter 11: -228.36714755441852 -1.57868e-08 1.78224e-07 DIIS @DF-RKS iter 12: -228.36714755542965 -1.01113e-09 3.23221e-08 DIIS @DF-RKS iter 13: -228.36714755546305 -3.33955e-11 6.12010e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000018803 ; deviation = 1.880e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497885 2A -18.496799 3A -9.766663 4A -9.703256 5A -0.728792 6A -0.648842 7A -0.461415 8A -0.249068 9A -0.200656 10A -0.190935 11A -0.173310 12A -0.139337 13A -0.119911 14A -0.015561 15A 0.002768 16A 0.012373 Virtual: 17A 0.098524 18A 0.119862 19A 0.120861 20A 0.145117 21A 0.177191 22A 0.182234 23A 0.188191 24A 0.193217 25A 0.198251 26A 0.199310 27A 0.205725 28A 0.244726 29A 0.246189 30A 0.253223 31A 0.282748 32A 0.286558 33A 0.288262 34A 0.307439 35A 0.318871 36A 0.336082 37A 0.340404 38A 0.349489 39A 0.362605 40A 0.383659 41A 0.391297 42A 0.396039 43A 0.406067 44A 0.421614 45A 0.431751 46A 0.436817 47A 0.444814 48A 0.449879 49A 0.463595 50A 0.477807 51A 0.500017 52A 0.505057 53A 0.510417 54A 0.539971 55A 0.552382 56A 0.567541 57A 0.569699 58A 0.595951 59A 0.601863 60A 0.628691 61A 0.649694 62A 0.658464 63A 0.728829 64A 0.731618 65A 0.745494 66A 0.763383 67A 0.777100 68A 0.799188 69A 0.810082 70A 0.821256 71A 0.839546 72A 0.846101 73A 0.868236 74A 0.876208 75A 0.892597 76A 0.896867 77A 0.910313 78A 0.923186 79A 0.938387 80A 0.940542 81A 0.960648 82A 0.977657 83A 0.983776 84A 1.005885 85A 1.029351 86A 1.041184 87A 1.045160 88A 1.062890 89A 1.073936 90A 1.095391 91A 1.104523 92A 1.115692 93A 1.130676 94A 1.152749 95A 1.186345 96A 1.221366 97A 1.231105 98A 1.246795 99A 1.255499 100A 1.263332 101A 1.290913 102A 1.332582 103A 1.378499 104A 1.384867 105A 1.390982 106A 1.410370 107A 1.442755 108A 1.458939 109A 1.492662 110A 1.497366 111A 1.520456 112A 1.549615 113A 1.566652 114A 1.579975 115A 1.584402 116A 1.607008 117A 1.629174 118A 1.655258 119A 1.679360 120A 1.695196 121A 1.744786 122A 1.747104 123A 1.767476 124A 1.793879 125A 1.815625 126A 1.853669 127A 1.888844 128A 1.916148 129A 1.940230 130A 1.987527 131A 2.024838 132A 2.050070 133A 2.106598 134A 2.109892 135A 2.143088 136A 2.181046 137A 2.192935 138A 2.219411 139A 2.269628 140A 2.326349 141A 2.329472 142A 2.343922 143A 2.388698 144A 2.408396 145A 2.429980 146A 2.438217 147A 2.479140 148A 2.493336 149A 2.568850 150A 2.594763 151A 2.622951 152A 2.632940 153A 2.639209 154A 2.700662 155A 2.768840 156A 2.816615 157A 2.818647 158A 2.842423 159A 2.866518 160A 2.896378 161A 2.962066 162A 2.982858 163A 3.106478 164A 3.200131 165A 3.214161 166A 3.239929 167A 3.293716 168A 3.309370 169A 3.337441 170A 3.372647 171A 3.398946 172A 3.426105 173A 3.446599 174A 3.528311 175A 3.534826 176A 3.595658 177A 3.621438 178A 3.653553 179A 3.689312 180A 3.723752 181A 3.726570 182A 3.804829 183A 3.818467 184A 3.853907 185A 3.865605 186A 3.878650 187A 3.903649 188A 3.932588 189A 4.015585 190A 4.037483 191A 4.077294 192A 4.106529 193A 4.162519 194A 4.237167 195A 4.266330 196A 4.298322 197A 4.341969 198A 4.392795 199A 4.468653 200A 4.510925 201A 4.535592 202A 4.561546 203A 4.576639 204A 4.682123 205A 4.698067 206A 4.740476 207A 4.762579 208A 4.886009 209A 4.900567 210A 4.930151 211A 5.029637 212A 5.060772 213A 5.116760 214A 5.281374 215A 5.308905 216A 5.361330 217A 5.386476 218A 5.491446 219A 5.670893 220A 5.765758 221A 5.801237 222A 5.827687 223A 5.964577 224A 6.291818 225A 6.303749 226A 6.318854 227A 6.344441 228A 6.396213 229A 6.411805 230A 6.512789 231A 6.533003 232A 6.550874 233A 6.637951 234A 6.684252 235A 6.748737 236A 6.808140 237A 6.848487 238A 6.892255 239A 6.905519 240A 6.930945 241A 7.082766 242A 7.133955 243A 7.182689 244A 7.234367 245A 7.257465 246A 7.367624 247A 7.407273 248A 7.478657 249A 7.552042 250A 13.419975 251A 13.998826 252A 15.728753 253A 17.291223 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714755546305 => Energetics <= Nuclear Repulsion Energy = 111.0003105775170837 One-Electron Energy = -539.2162343446979094 Two-Electron Energy = 228.9078844506708208 DFT Exchange-Correlation Energy = -29.0554571689530583 Empirical Dispersion Energy = -0.0036510700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671475554630490 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2502 Z: -4.5680 Electronic Dipole Moment: [e a0] X: -0.4701 Y: 1.7272 Z: 3.5487 Dipole Moment: [e a0] X: 0.1238 Y: -0.5231 Z: -1.0193 Total: 1.1523 Dipole Moment: [D] X: 0.3146 Y: -1.3295 Z: -2.5907 Total: 2.9289 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:33 2022 Module time: user time = 100.69 seconds = 1.68 minutes system time = 1.04 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1293.95 seconds = 21.57 minutes system time = 14.88 seconds = 0.25 minutes total time = 122 seconds = 2.03 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:10:33 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173047246055 -0.007728599709 0.616087143211 15.994914619570 C 0.161427649209 -0.651065769855 -1.277634607082 12.000000000000 C -0.015190240154 0.048098305252 0.112453668264 12.000000000000 H 0.154604187071 0.121566080360 -2.064561592907 1.007825032230 H -0.653988999709 -1.360650949505 -1.481156879041 1.007825032230 H 1.133599193831 -1.164344590928 -1.333019877808 1.007825032230 Nuclear repulsion = 111.000310577517084 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1212 Max Points = 255 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000370043814 0.000175161569 0.000174405233 2 0.000679903982 0.000001508064 -0.000307370933 3 -0.000041122754 0.000045714840 0.000182364000 4 -0.001050130776 -0.000213806372 0.000059983414 5 0.000011649406 0.000063139415 -0.000054740122 6 0.000065323024 -0.000065968934 -0.000041057250 7 -0.000029406323 -0.000066794041 -0.000055566841 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:36 2022 Module time: user time = 29.91 seconds = 0.50 minutes system time = 0.47 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1324.43 seconds = 22.07 minutes system time = 15.38 seconds = 0.26 minutes total time = 125 seconds = 2.08 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 10 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007958864929 0.616145829358 15.994914619570 C 0.161350113326 -0.651104297606 -1.277621680219 12.000000000000 C -0.014487022256 0.048481335361 0.112353534099 12.000000000000 H 0.155092641477 0.121381060815 -2.064697560024 1.007825032230 H -0.654704660165 -1.360025403584 -1.480902217179 1.007825032230 H 1.133071768339 -1.165232571722 -1.333031601878 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37546 B = 0.32994 C = 0.18160 [cm^-1] Rotational constants: A = 11255.95951 B = 9891.44627 C = 5444.08416 [MHz] Nuclear repulsion = 110.989570232865304 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152719 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.081 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6542557893E-05. Reciprocal condition number of the overlap matrix is 3.0544220273E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60622170983271 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77000550086674 -1.63784e-01 4.55616e-03 DIIS @DF-RKS iter 2: -218.74108935702529 9.02892e+00 1.21200e-02 DIIS @DF-RKS iter 3: -227.97022717669122 -9.22914e+00 3.50191e-03 DIIS @DF-RKS iter 4: -228.32614030783571 -3.55913e-01 9.11382e-04 DIIS @DF-RKS iter 5: -228.35768607000145 -3.15458e-02 5.87044e-04 DIIS @DF-RKS iter 6: -228.36530754035113 -7.62147e-03 2.71099e-04 DIIS @DF-RKS iter 7: -228.36712775370927 -1.82021e-03 2.44526e-05 DIIS @DF-RKS iter 8: -228.36713508015580 -7.32645e-06 2.30208e-05 DIIS @DF-RKS iter 9: -228.36714653997615 -1.14598e-05 7.87032e-06 DIIS @DF-RKS iter 10: -228.36714805710088 -1.51712e-06 7.06977e-07 DIIS @DF-RKS iter 11: -228.36714807261498 -1.55141e-08 1.76794e-07 DIIS @DF-RKS iter 12: -228.36714807361159 -9.96607e-10 3.20511e-08 DIIS @DF-RKS iter 13: -228.36714807364459 -3.29976e-11 6.01165e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000018533 ; deviation = 1.853e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497766 2A -18.497005 3A -9.766727 4A -9.703274 5A -0.728697 6A -0.648801 7A -0.461427 8A -0.249096 9A -0.200659 10A -0.190942 11A -0.173290 12A -0.139338 13A -0.119869 14A -0.015576 15A 0.002763 16A 0.012352 Virtual: 17A 0.098521 18A 0.119853 19A 0.120867 20A 0.145116 21A 0.177194 22A 0.182232 23A 0.188194 24A 0.193223 25A 0.198244 26A 0.199292 27A 0.205674 28A 0.244719 29A 0.246205 30A 0.253188 31A 0.282727 32A 0.286562 33A 0.288252 34A 0.307445 35A 0.318852 36A 0.336090 37A 0.340418 38A 0.349457 39A 0.362617 40A 0.383622 41A 0.391272 42A 0.396049 43A 0.406046 44A 0.421587 45A 0.431709 46A 0.436847 47A 0.444811 48A 0.449887 49A 0.463605 50A 0.477830 51A 0.500001 52A 0.505039 53A 0.510362 54A 0.539978 55A 0.552387 56A 0.567554 57A 0.569672 58A 0.595858 59A 0.601687 60A 0.628712 61A 0.649607 62A 0.658509 63A 0.728726 64A 0.731585 65A 0.745483 66A 0.763358 67A 0.777011 68A 0.799179 69A 0.810085 70A 0.821255 71A 0.839556 72A 0.846110 73A 0.868203 74A 0.876120 75A 0.892588 76A 0.896867 77A 0.910375 78A 0.923080 79A 0.938375 80A 0.940568 81A 0.960636 82A 0.977713 83A 0.983726 84A 1.005808 85A 1.029263 86A 1.041161 87A 1.045162 88A 1.062910 89A 1.073964 90A 1.095333 91A 1.104469 92A 1.115588 93A 1.130711 94A 1.152768 95A 1.186263 96A 1.221364 97A 1.231032 98A 1.246750 99A 1.255527 100A 1.263447 101A 1.290728 102A 1.332645 103A 1.378656 104A 1.385026 105A 1.390931 106A 1.410370 107A 1.442662 108A 1.458984 109A 1.492679 110A 1.497366 111A 1.520419 112A 1.549557 113A 1.566571 114A 1.579885 115A 1.584256 116A 1.606937 117A 1.629055 118A 1.655311 119A 1.679298 120A 1.695114 121A 1.744729 122A 1.747073 123A 1.767566 124A 1.793852 125A 1.815694 126A 1.854098 127A 1.888622 128A 1.915795 129A 1.940192 130A 1.987519 131A 2.024704 132A 2.050168 133A 2.106551 134A 2.109848 135A 2.143017 136A 2.180878 137A 2.192931 138A 2.219355 139A 2.269636 140A 2.326232 141A 2.329451 142A 2.343907 143A 2.388557 144A 2.408403 145A 2.429891 146A 2.438135 147A 2.478989 148A 2.493106 149A 2.568957 150A 2.594376 151A 2.622682 152A 2.632717 153A 2.639118 154A 2.700947 155A 2.769151 156A 2.816625 157A 2.818573 158A 2.842406 159A 2.866579 160A 2.896284 161A 2.962046 162A 2.982740 163A 3.106495 164A 3.200181 165A 3.213912 166A 3.240250 167A 3.293527 168A 3.309314 169A 3.337376 170A 3.372405 171A 3.398898 172A 3.425916 173A 3.446597 174A 3.528069 175A 3.534768 176A 3.595382 177A 3.621329 178A 3.653435 179A 3.689333 180A 3.723772 181A 3.726564 182A 3.804472 183A 3.818437 184A 3.854041 185A 3.865216 186A 3.878442 187A 3.903545 188A 3.932702 189A 4.015557 190A 4.037288 191A 4.077213 192A 4.106484 193A 4.162474 194A 4.237029 195A 4.266032 196A 4.298442 197A 4.341455 198A 4.392759 199A 4.468307 200A 4.511080 201A 4.535553 202A 4.561288 203A 4.576746 204A 4.681153 205A 4.698106 206A 4.740328 207A 4.762541 208A 4.885966 209A 4.900469 210A 4.930115 211A 5.029615 212A 5.060452 213A 5.116644 214A 5.281414 215A 5.308868 216A 5.361126 217A 5.386614 218A 5.490960 219A 5.670878 220A 5.765741 221A 5.801188 222A 5.827715 223A 5.964412 224A 6.291722 225A 6.303756 226A 6.318665 227A 6.344444 228A 6.396302 229A 6.411752 230A 6.512509 231A 6.532954 232A 6.550828 233A 6.637871 234A 6.683978 235A 6.748597 236A 6.807662 237A 6.848380 238A 6.892017 239A 6.905364 240A 6.930669 241A 7.082863 242A 7.133806 243A 7.182598 244A 7.234196 245A 7.257230 246A 7.367697 247A 7.406825 248A 7.478443 249A 7.551763 250A 13.414235 251A 13.996056 252A 15.728233 253A 17.289713 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714807364459 => Energetics <= Nuclear Repulsion Energy = 110.9895702328653044 One-Electron Energy = -539.1948401574242098 Two-Electron Energy = 228.8969138035301398 DFT Exchange-Correlation Energy = -29.0551409626157700 Empirical Dispersion Energy = -0.0036509900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671480736445858 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5931 Y: -2.2507 Z: -4.5679 Electronic Dipole Moment: [e a0] X: -0.4652 Y: 1.7287 Z: 3.5483 Dipole Moment: [e a0] X: 0.1279 Y: -0.5219 Z: -1.0196 Total: 1.1526 Dipole Moment: [D] X: 0.3252 Y: -1.3266 Z: -2.5916 Total: 2.9295 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:45 2022 Module time: user time = 100.94 seconds = 1.68 minutes system time = 1.09 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1425.53 seconds = 23.76 minutes system time = 16.47 seconds = 0.27 minutes total time = 134 seconds = 2.23 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:10:45 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007958864929 0.616145829358 15.994914619570 C 0.161350113326 -0.651104297606 -1.277621680219 12.000000000000 C -0.014487022256 0.048481335361 0.112353534099 12.000000000000 H 0.155092641477 0.121381060815 -2.064697560024 1.007825032230 H -0.654704660165 -1.360025403584 -1.480902217179 1.007825032230 H 1.133071768339 -1.165232571722 -1.333031601878 1.007825032230 Nuclear repulsion = 110.989570232865304 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152719 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000049566705 -0.000087141257 -0.000009703130 2 -0.000307494495 -0.000111769356 0.000068777648 3 -0.000041985564 0.000012090718 0.000180357569 4 0.000402943016 0.000211146986 -0.000126733508 5 0.000004547626 0.000061531084 -0.000045403861 6 0.000045350618 -0.000083738046 -0.000056334554 7 -0.000047724456 -0.000062324239 -0.000052888914 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:48 2022 Module time: user time = 30.22 seconds = 0.50 minutes system time = 0.37 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1456.32 seconds = 24.27 minutes system time = 16.87 seconds = 0.28 minutes total time = 137 seconds = 2.28 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 11 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007447145029 0.616455930173 15.994914619570 C 0.161687450584 -0.651108981334 -1.277914280935 12.000000000000 C -0.014948649374 0.047757142051 0.112321556000 12.000000000000 H 0.153828436149 0.121595922489 -2.064760258873 1.007825032230 H -0.653182884145 -1.361403576103 -1.481151656357 1.007825032230 H 1.134294095723 -1.163512013016 -1.333776284482 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37551 B = 0.32978 C = 0.18156 [cm^-1] Rotational constants: A = 11257.48712 B = 9886.61615 C = 5442.98855 [MHz] Nuclear repulsion = 110.979131469628427 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1209 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.083 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6537687704E-05. Reciprocal condition number of the overlap matrix is 3.0541725435E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60572135571221 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77012082753293 -1.64399e-01 4.55574e-03 DIIS @DF-RKS iter 2: -218.74066991061792 9.02945e+00 1.21197e-02 DIIS @DF-RKS iter 3: -227.96997830767631 -9.22931e+00 3.50299e-03 DIIS @DF-RKS iter 4: -228.32613641193473 -3.56158e-01 9.11318e-04 DIIS @DF-RKS iter 5: -228.35766956629553 -3.15332e-02 5.87630e-04 DIIS @DF-RKS iter 6: -228.36529240475781 -7.62284e-03 2.72189e-04 DIIS @DF-RKS iter 7: -228.36710045679976 -1.80805e-03 4.12847e-05 DIIS @DF-RKS iter 8: -228.36708847042721 1.19864e-05 4.93358e-05 DIIS @DF-RKS iter 9: -228.36714755482416 -5.90844e-05 3.65086e-06 DIIS @DF-RKS iter 10: -228.36714790759780 -3.52774e-07 7.18563e-07 DIIS @DF-RKS iter 11: -228.36714792369682 -1.60990e-08 1.77919e-07 DIIS @DF-RKS iter 12: -228.36714792470454 -1.00772e-09 3.21951e-08 DIIS @DF-RKS iter 13: -228.36714792473765 -3.31113e-11 6.08411e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000020013 ; deviation = 2.001e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497866 2A -18.496883 3A -9.766762 4A -9.703356 5A -0.728611 6A -0.648666 7A -0.461490 8A -0.249133 9A -0.200679 10A -0.190989 11A -0.173261 12A -0.139290 13A -0.119835 14A -0.015521 15A 0.002717 16A 0.012415 Virtual: 17A 0.098511 18A 0.119854 19A 0.120854 20A 0.145115 21A 0.177199 22A 0.182236 23A 0.188199 24A 0.193192 25A 0.198222 26A 0.199293 27A 0.205609 28A 0.244720 29A 0.246174 30A 0.253201 31A 0.282736 32A 0.286535 33A 0.288264 34A 0.307409 35A 0.318879 36A 0.336071 37A 0.340384 38A 0.349474 39A 0.362568 40A 0.383641 41A 0.391275 42A 0.396017 43A 0.406022 44A 0.421611 45A 0.431742 46A 0.436780 47A 0.444769 48A 0.449827 49A 0.463528 50A 0.477739 51A 0.499970 52A 0.505110 53A 0.510461 54A 0.539895 55A 0.552322 56A 0.567380 57A 0.569670 58A 0.595847 59A 0.601816 60A 0.628697 61A 0.649429 62A 0.658526 63A 0.728806 64A 0.731587 65A 0.745444 66A 0.763399 67A 0.777076 68A 0.799189 69A 0.810054 70A 0.821209 71A 0.839533 72A 0.845995 73A 0.868248 74A 0.876226 75A 0.892557 76A 0.896814 77A 0.910169 78A 0.923173 79A 0.938306 80A 0.940502 81A 0.960594 82A 0.977683 83A 0.983740 84A 1.005887 85A 1.029272 86A 1.041098 87A 1.045087 88A 1.062865 89A 1.073954 90A 1.095309 91A 1.104513 92A 1.115728 93A 1.130533 94A 1.152627 95A 1.186363 96A 1.221289 97A 1.231031 98A 1.246701 99A 1.255484 100A 1.263154 101A 1.291030 102A 1.332487 103A 1.378382 104A 1.384757 105A 1.391010 106A 1.410226 107A 1.442797 108A 1.458807 109A 1.492635 110A 1.497309 111A 1.520341 112A 1.549600 113A 1.566559 114A 1.580038 115A 1.584548 116A 1.607028 117A 1.628937 118A 1.655041 119A 1.679333 120A 1.695144 121A 1.744816 122A 1.747112 123A 1.767404 124A 1.793809 125A 1.815518 126A 1.853805 127A 1.888643 128A 1.916190 129A 1.940178 130A 1.987222 131A 2.024747 132A 2.050062 133A 2.106588 134A 2.109840 135A 2.142843 136A 2.180921 137A 2.192804 138A 2.219253 139A 2.269519 140A 2.326524 141A 2.329446 142A 2.343808 143A 2.388440 144A 2.408076 145A 2.429844 146A 2.438034 147A 2.478966 148A 2.493218 149A 2.568643 150A 2.594427 151A 2.622940 152A 2.632651 153A 2.639040 154A 2.700239 155A 2.769195 156A 2.816508 157A 2.818536 158A 2.842213 159A 2.866513 160A 2.896352 161A 2.962090 162A 2.982619 163A 3.106645 164A 3.200256 165A 3.214155 166A 3.239697 167A 3.293423 168A 3.309261 169A 3.337567 170A 3.372482 171A 3.398595 172A 3.425813 173A 3.446539 174A 3.527958 175A 3.534824 176A 3.595703 177A 3.621251 178A 3.653368 179A 3.688904 180A 3.723414 181A 3.726466 182A 3.804156 183A 3.818204 184A 3.853902 185A 3.865506 186A 3.878510 187A 3.903380 188A 3.932382 189A 4.015448 190A 4.037423 191A 4.076947 192A 4.106182 193A 4.162337 194A 4.236984 195A 4.265933 196A 4.298216 197A 4.341624 198A 4.392491 199A 4.468086 200A 4.510779 201A 4.535556 202A 4.561296 203A 4.576279 204A 4.681264 205A 4.697252 206A 4.740062 207A 4.762593 208A 4.885943 209A 4.899829 210A 4.929784 211A 5.029548 212A 5.060579 213A 5.116615 214A 5.281208 215A 5.308907 216A 5.361276 217A 5.386503 218A 5.490683 219A 5.670815 220A 5.765533 221A 5.801196 222A 5.827654 223A 5.964239 224A 6.291822 225A 6.303588 226A 6.318895 227A 6.344331 228A 6.395986 229A 6.411751 230A 6.512605 231A 6.532820 232A 6.550629 233A 6.637727 234A 6.683909 235A 6.748214 236A 6.807461 237A 6.848443 238A 6.892013 239A 6.905013 240A 6.930753 241A 7.082750 242A 7.133183 243A 7.182581 244A 7.234064 245A 7.257141 246A 7.367650 247A 7.406672 248A 7.477391 249A 7.551789 250A 13.410775 251A 13.991320 252A 15.723522 253A 17.290903 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714792473765 => Energetics <= Nuclear Repulsion Energy = 110.9791314696284275 One-Electron Energy = -539.1744341507572926 Two-Electron Energy = 228.8866585056509848 DFT Exchange-Correlation Energy = -29.0548529692597981 Empirical Dispersion Energy = -0.0036507800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671479247376510 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5945 Y: -2.2501 Z: -4.5689 Electronic Dipole Moment: [e a0] X: -0.4686 Y: 1.7268 Z: 3.5482 Dipole Moment: [e a0] X: 0.1259 Y: -0.5234 Z: -1.0207 Total: 1.1539 Dipole Moment: [D] X: 0.3201 Y: -1.3303 Z: -2.5943 Total: 2.9330 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:10:57 2022 Module time: user time = 100.96 seconds = 1.68 minutes system time = 1.13 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1557.43 seconds = 25.96 minutes system time = 18.01 seconds = 0.30 minutes total time = 146 seconds = 2.43 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:10:57 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007447145029 0.616455930173 15.994914619570 C 0.161687450584 -0.651108981334 -1.277914280935 12.000000000000 C -0.014948649374 0.047757142051 0.112321556000 12.000000000000 H 0.153828436149 0.121595922489 -2.064760258873 1.007825032230 H -0.653182884145 -1.361403576103 -1.481151656357 1.007825032230 H 1.134294095723 -1.163512013016 -1.333776284482 1.007825032230 Nuclear repulsion = 110.979131469628427 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1209 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000407609605 0.000272369638 0.000236552127 2 -0.000067358374 0.000070742560 0.000113500746 3 0.000011536343 0.000052945937 0.000088479905 4 -0.000406380451 -0.000380502698 -0.000308413616 5 0.000019681793 0.000060580998 -0.000068435976 6 0.000065740682 -0.000070063765 -0.000038901457 7 -0.000025666952 -0.000068133827 -0.000064583654 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:01 2022 Module time: user time = 30.21 seconds = 0.50 minutes system time = 0.40 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1588.29 seconds = 26.47 minutes system time = 18.44 seconds = 0.31 minutes total time = 150 seconds = 2.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 12 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.615974196646 15.994914619570 C 0.161330462621 -0.651054066006 -1.277624989669 12.000000000000 C -0.014449176013 0.048044468852 0.112602525402 12.000000000000 H 0.153276113752 0.121545736551 -2.064572398321 1.007825032230 H -0.653815599503 -1.361174198623 -1.480365237411 1.007825032230 H 1.133782584248 -1.163705539868 -1.333895099402 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32995 C = 0.18160 [cm^-1] Rotational constants: A = 11256.57247 B = 9891.79932 C = 5444.34547 [MHz] Nuclear repulsion = 110.992073157826695 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152722 Total Blocks = 1207 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.076 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6547806080E-05. Reciprocal condition number of the overlap matrix is 3.0548368174E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60633441236803 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.76997875301939 -1.63644e-01 4.55627e-03 DIIS @DF-RKS iter 2: -218.74080416471685 9.02917e+00 1.21204e-02 DIIS @DF-RKS iter 3: -227.97029369882080 -9.22949e+00 3.50160e-03 DIIS @DF-RKS iter 4: -228.32614643484609 -3.55853e-01 9.11359e-04 DIIS @DF-RKS iter 5: -228.35768735213921 -3.15409e-02 5.87010e-04 DIIS @DF-RKS iter 6: -228.36530627411091 -7.61892e-03 2.71205e-04 DIIS @DF-RKS iter 7: -228.36712441923621 -1.81815e-03 2.71571e-05 DIIS @DF-RKS iter 8: -228.36712303829731 1.38094e-06 3.20940e-05 DIIS @DF-RKS iter 9: -228.36714730794213 -2.42696e-05 5.89162e-06 DIIS @DF-RKS iter 10: -228.36714817127117 -8.63329e-07 7.14760e-07 DIIS @DF-RKS iter 11: -228.36714818718110 -1.59099e-08 1.77097e-07 DIIS @DF-RKS iter 12: -228.36714818818049 -9.99393e-10 3.20263e-08 DIIS @DF-RKS iter 13: -228.36714818821355 -3.30544e-11 6.01880e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000018894 ; deviation = 1.889e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497778 2A -18.496981 3A -9.766714 4A -9.703267 5A -0.728718 6A -0.648816 7A -0.461420 8A -0.249089 9A -0.200658 10A -0.190938 11A -0.173295 12A -0.139340 13A -0.119877 14A -0.015579 15A 0.002766 16A 0.012352 Virtual: 17A 0.098523 18A 0.119857 19A 0.120865 20A 0.145116 21A 0.177193 22A 0.182233 23A 0.188193 24A 0.193209 25A 0.198244 26A 0.199297 27A 0.205690 28A 0.244720 29A 0.246206 30A 0.253212 31A 0.282733 32A 0.286544 33A 0.288264 34A 0.307445 35A 0.318857 36A 0.336079 37A 0.340390 38A 0.349487 39A 0.362614 40A 0.383671 41A 0.391279 42A 0.396044 43A 0.406012 44A 0.421632 45A 0.431745 46A 0.436825 47A 0.444801 48A 0.449863 49A 0.463564 50A 0.477755 51A 0.500004 52A 0.505138 53A 0.510492 54A 0.539900 55A 0.552334 56A 0.567473 57A 0.569670 58A 0.595863 59A 0.601741 60A 0.628684 61A 0.649638 62A 0.658547 63A 0.728782 64A 0.731614 65A 0.745523 66A 0.763404 67A 0.777112 68A 0.799141 69A 0.810083 70A 0.821226 71A 0.839538 72A 0.846024 73A 0.868248 74A 0.876175 75A 0.892562 76A 0.896853 77A 0.910332 78A 0.923159 79A 0.938346 80A 0.940539 81A 0.960614 82A 0.977712 83A 0.983732 84A 1.005936 85A 1.029284 86A 1.041121 87A 1.045140 88A 1.062907 89A 1.073969 90A 1.095287 91A 1.104508 92A 1.115774 93A 1.130616 94A 1.152671 95A 1.186382 96A 1.221346 97A 1.231098 98A 1.246710 99A 1.255562 100A 1.263219 101A 1.291012 102A 1.332604 103A 1.378473 104A 1.384919 105A 1.391050 106A 1.410243 107A 1.442782 108A 1.458912 109A 1.492677 110A 1.497332 111A 1.520433 112A 1.549701 113A 1.566623 114A 1.580016 115A 1.584416 116A 1.607055 117A 1.628997 118A 1.655262 119A 1.679295 120A 1.695199 121A 1.744800 122A 1.747103 123A 1.767584 124A 1.793736 125A 1.815727 126A 1.853985 127A 1.888341 128A 1.915958 129A 1.940174 130A 1.987252 131A 2.024688 132A 2.050225 133A 2.106614 134A 2.109857 135A 2.143008 136A 2.180957 137A 2.192984 138A 2.219431 139A 2.269639 140A 2.326362 141A 2.329338 142A 2.343964 143A 2.388483 144A 2.408352 145A 2.429825 146A 2.438207 147A 2.479065 148A 2.493108 149A 2.569035 150A 2.594308 151A 2.622921 152A 2.632791 153A 2.639143 154A 2.700490 155A 2.769607 156A 2.816565 157A 2.818598 158A 2.842229 159A 2.866549 160A 2.896303 161A 2.961998 162A 2.982534 163A 3.106533 164A 3.200278 165A 3.214065 166A 3.240143 167A 3.293620 168A 3.309290 169A 3.337640 170A 3.372620 171A 3.398791 172A 3.426066 173A 3.446461 174A 3.528153 175A 3.534829 176A 3.595671 177A 3.621420 178A 3.653474 179A 3.689064 180A 3.723731 181A 3.726537 182A 3.804565 183A 3.818366 184A 3.854301 185A 3.865371 186A 3.878526 187A 3.903488 188A 3.932580 189A 4.015532 190A 4.037342 191A 4.077287 192A 4.106353 193A 4.162484 194A 4.237095 195A 4.266268 196A 4.298472 197A 4.341382 198A 4.392692 199A 4.468293 200A 4.510997 201A 4.535636 202A 4.561261 203A 4.576597 204A 4.681349 205A 4.697941 206A 4.740965 207A 4.762701 208A 4.886036 209A 4.899987 210A 4.930028 211A 5.029670 212A 5.060649 213A 5.116613 214A 5.281333 215A 5.308888 216A 5.361317 217A 5.386702 218A 5.490740 219A 5.670884 220A 5.765723 221A 5.801244 222A 5.827717 223A 5.964464 224A 6.291772 225A 6.303730 226A 6.318743 227A 6.344480 228A 6.396149 229A 6.411837 230A 6.512537 231A 6.532907 232A 6.550717 233A 6.637923 234A 6.684074 235A 6.748615 236A 6.807630 237A 6.848416 238A 6.892313 239A 6.905290 240A 6.930747 241A 7.082998 242A 7.133860 243A 7.182598 244A 7.234208 245A 7.257314 246A 7.367710 247A 7.406878 248A 7.478476 249A 7.551769 250A 13.416747 251A 13.996724 252A 15.726979 253A 17.291190 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714818821355 => Energetics <= Nuclear Repulsion Energy = 110.9920731578266953 One-Electron Energy = -539.1998021879196585 Two-Electron Energy = 228.8994404630158215 DFT Exchange-Correlation Energy = -29.0552085911363811 Empirical Dispersion Energy = -0.0036510300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671481882135481 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5929 Y: -2.2502 Z: -4.5681 Electronic Dipole Moment: [e a0] X: -0.4655 Y: 1.7279 Z: 3.5487 Dipole Moment: [e a0] X: 0.1275 Y: -0.5222 Z: -1.0194 Total: 1.1524 Dipole Moment: [D] X: 0.3240 Y: -1.3273 Z: -2.5910 Total: 2.9292 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:10 2022 Module time: user time = 101.53 seconds = 1.69 minutes system time = 1.05 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1689.97 seconds = 28.17 minutes system time = 19.50 seconds = 0.33 minutes total time = 159 seconds = 2.65 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:11:10 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.615974196646 15.994914619570 C 0.161330462621 -0.651054066006 -1.277624989669 12.000000000000 C -0.014449176013 0.048044468852 0.112602525402 12.000000000000 H 0.153276113752 0.121545736551 -2.064572398321 1.007825032230 H -0.653815599503 -1.361174198623 -1.480365237411 1.007825032230 H 1.133782584248 -1.163705539868 -1.333895099402 1.007825032230 Nuclear repulsion = 110.992073157826695 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152722 Total Blocks = 1207 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000027001252 -0.000004993472 -0.000031766789 2 -0.000178341639 -0.000039305425 -0.000024982163 3 -0.000073380831 0.000070260008 0.000153069590 4 0.000264970311 -0.000006908514 0.000016734855 5 0.000015001060 0.000057835822 -0.000059609168 6 0.000051893258 -0.000082369804 -0.000049395911 7 -0.000046436698 -0.000056410532 -0.000044875837 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:13 2022 Module time: user time = 30.55 seconds = 0.51 minutes system time = 0.34 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1721.09 seconds = 28.68 minutes system time = 19.88 seconds = 0.33 minutes total time = 162 seconds = 2.70 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 13 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616627562885 15.994914619570 C 0.161707101289 -0.651159212934 -1.277910971485 12.000000000000 C -0.014986495617 0.048194008560 0.112072564697 12.000000000000 H 0.155644963874 0.121431246753 -2.064885420576 1.007825032230 H -0.654071944807 -1.360254781063 -1.481688636125 1.007825032230 H 1.133583279814 -1.165039044870 -1.332912786959 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32977 C = 0.18155 [cm^-1] Rotational constants: A = 11256.87643 B = 9886.26160 C = 5442.72738 [MHz] Nuclear repulsion = 110.976627002839251 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1206 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.075 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6532438620E-05. Reciprocal condition number of the overlap matrix is 3.0537576376E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60560856825606 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77014777981771 -1.64539e-01 4.55564e-03 DIIS @DF-RKS iter 2: -218.74095395759662 9.02919e+00 1.21192e-02 DIIS @DF-RKS iter 3: -227.96991278652379 -9.22896e+00 3.50329e-03 DIIS @DF-RKS iter 4: -228.32613055842035 -3.56218e-01 9.11337e-04 DIIS @DF-RKS iter 5: -228.35767014845729 -3.15396e-02 5.87603e-04 DIIS @DF-RKS iter 6: -228.36529625890179 -7.62611e-03 2.71899e-04 DIIS @DF-RKS iter 7: -228.36710873230174 -1.81247e-03 3.69739e-05 DIIS @DF-RKS iter 8: -228.36709433576428 1.43965e-05 4.68728e-05 DIIS @DF-RKS iter 9: -228.36714752644309 -5.31907e-05 3.93964e-06 DIIS @DF-RKS iter 10: -228.36714793127342 -4.04830e-07 7.09937e-07 DIIS @DF-RKS iter 11: -228.36714794696005 -1.56866e-08 1.77586e-07 DIIS @DF-RKS iter 12: -228.36714794796421 -1.00417e-09 3.22046e-08 DIIS @DF-RKS iter 13: -228.36714794799784 -3.36229e-11 6.07735e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019630 ; deviation = 1.963e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497854 2A -18.496907 3A -9.766774 4A -9.703363 5A -0.728589 6A -0.648651 7A -0.461497 8A -0.249140 9A -0.200680 10A -0.190994 11A -0.173256 12A -0.139288 13A -0.119828 14A -0.015519 15A 0.002714 16A 0.012415 Virtual: 17A 0.098510 18A 0.119850 19A 0.120856 20A 0.145114 21A 0.177200 22A 0.182235 23A 0.188199 24A 0.193205 25A 0.198222 26A 0.199288 27A 0.205593 28A 0.244719 29A 0.246172 30A 0.253177 31A 0.282730 32A 0.286554 33A 0.288253 34A 0.307409 35A 0.318874 36A 0.336082 37A 0.340412 38A 0.349444 39A 0.362571 40A 0.383592 41A 0.391268 42A 0.396021 43A 0.406055 44A 0.421566 45A 0.431706 46A 0.436803 47A 0.444779 48A 0.449851 49A 0.463570 50A 0.477814 51A 0.499967 52A 0.505011 53A 0.510330 54A 0.539973 55A 0.552374 56A 0.567462 57A 0.569672 58A 0.595843 59A 0.601763 60A 0.628724 61A 0.649398 62A 0.658489 63A 0.728750 64A 0.731557 65A 0.745404 66A 0.763353 67A 0.776976 68A 0.799227 69A 0.810056 70A 0.821238 71A 0.839551 72A 0.846082 73A 0.868203 74A 0.876171 75A 0.892582 76A 0.896827 77A 0.910212 78A 0.923094 79A 0.938334 80A 0.940530 81A 0.960616 82A 0.977683 83A 0.983733 84A 1.005759 85A 1.029251 86A 1.041139 87A 1.045107 88A 1.062869 89A 1.073949 90A 1.095355 91A 1.104474 92A 1.115541 93A 1.130629 94A 1.152724 95A 1.186244 96A 1.221306 97A 1.230965 98A 1.246742 99A 1.255449 100A 1.263383 101A 1.290746 102A 1.332528 103A 1.378565 104A 1.384863 105A 1.390892 106A 1.410352 107A 1.442677 108A 1.458879 109A 1.492637 110A 1.497343 111A 1.520327 112A 1.549457 113A 1.566507 114A 1.579908 115A 1.584389 116A 1.606911 117A 1.628994 118A 1.655091 119A 1.679336 120A 1.695060 121A 1.744746 122A 1.747079 123A 1.767383 124A 1.793926 125A 1.815487 126A 1.853917 127A 1.888921 128A 1.916032 129A 1.940194 130A 1.987489 131A 2.024765 132A 2.050002 133A 2.106525 134A 2.109831 135A 2.142851 136A 2.180842 137A 2.192752 138A 2.219177 139A 2.269517 140A 2.326392 141A 2.329560 142A 2.343751 143A 2.388514 144A 2.408127 145A 2.429911 146A 2.437960 147A 2.478890 148A 2.493216 149A 2.568564 150A 2.594496 151A 2.622699 152A 2.632577 153A 2.639015 154A 2.700698 155A 2.768738 156A 2.816570 157A 2.818508 158A 2.842389 159A 2.866543 160A 2.896335 161A 2.962139 162A 2.982825 163A 3.106606 164A 3.200157 165A 3.214001 166A 3.239804 167A 3.293331 168A 3.309285 169A 3.337304 170A 3.372267 171A 3.398702 172A 3.425663 173A 3.446675 174A 3.527876 175A 3.534763 176A 3.595414 177A 3.621161 178A 3.653329 179A 3.689174 180A 3.723452 181A 3.726494 182A 3.804064 183A 3.818274 184A 3.853642 185A 3.865353 186A 3.878425 187A 3.903435 188A 3.932503 189A 4.015473 190A 4.037368 191A 4.076874 192A 4.106311 193A 4.162327 194A 4.236922 195A 4.265693 196A 4.298185 197A 4.341695 198A 4.392558 199A 4.468100 200A 4.510861 201A 4.535473 202A 4.561326 203A 4.576427 204A 4.681075 205A 4.697412 206A 4.739410 207A 4.762442 208A 4.885874 209A 4.900311 210A 4.929868 211A 5.029494 212A 5.060383 213A 5.116647 214A 5.281288 215A 5.308887 216A 5.361084 217A 5.386414 218A 5.490902 219A 5.670809 220A 5.765551 221A 5.801140 222A 5.827652 223A 5.964187 224A 6.291772 225A 6.303614 226A 6.318816 227A 6.344298 228A 6.396137 229A 6.411666 230A 6.512577 231A 6.532867 232A 6.550739 233A 6.637675 234A 6.683814 235A 6.748196 236A 6.807492 237A 6.848407 238A 6.891719 239A 6.905085 240A 6.930676 241A 7.082614 242A 7.133130 243A 7.182582 244A 7.234054 245A 7.257058 246A 7.367636 247A 7.406618 248A 7.477360 249A 7.551783 250A 13.408306 251A 13.990611 252A 15.724767 253A 17.289421 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714794799784 => Energetics <= Nuclear Repulsion Energy = 110.9766270028392512 One-Electron Energy = -539.1694697468700497 Two-Electron Energy = 228.8841307699574656 DFT Exchange-Correlation Energy = -29.0547852239244691 Empirical Dispersion Energy = -0.0036507500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671479479978359 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5947 Y: -2.2506 Z: -4.5687 Electronic Dipole Moment: [e a0] X: -0.4683 Y: 1.7276 Z: 3.5478 Dipole Moment: [e a0] X: 0.1264 Y: -0.5231 Z: -1.0209 Total: 1.1541 Dipole Moment: [D] X: 0.3213 Y: -1.3295 Z: -2.5950 Total: 2.9334 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:22 2022 Module time: user time = 102.29 seconds = 1.70 minutes system time = 0.96 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1823.56 seconds = 30.39 minutes system time = 20.85 seconds = 0.35 minutes total time = 171 seconds = 2.85 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:11:22 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616627562885 15.994914619570 C 0.161707101289 -0.651159212934 -1.277910971485 12.000000000000 C -0.014986495617 0.048194008560 0.112072564697 12.000000000000 H 0.155644963874 0.121431246753 -2.064885420576 1.007825032230 H -0.654071944807 -1.360254781063 -1.481688636125 1.007825032230 H 1.133583279814 -1.165039044870 -1.332912786959 1.007825032230 Nuclear repulsion = 110.976627002839237 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1206 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000385374247 0.000190220149 0.000258833896 2 -0.000196672788 -0.000001676048 0.000207405821 3 0.000042882688 -0.000005371066 0.000115828857 4 -0.000268533101 -0.000162619474 -0.000452168596 5 0.000009230275 0.000064345658 -0.000054459426 6 0.000059272219 -0.000071325726 -0.000045819860 7 -0.000027027880 -0.000073980398 -0.000072503081 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:26 2022 Module time: user time = 30.18 seconds = 0.50 minutes system time = 0.39 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1854.31 seconds = 30.91 minutes system time = 21.28 seconds = 0.35 minutes total time = 175 seconds = 2.92 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 14 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161097998949 -0.651089146449 -1.277732877230 12.000000000000 C -0.014591769701 0.048094287450 0.112287554491 12.000000000000 H 0.155600561045 0.121502497691 -2.064698793258 1.007825032230 H -0.652698908032 -1.360907462931 -1.481377203809 1.007825032230 H 1.134807189222 -1.164104521390 -1.332906532856 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32988 C = 0.18158 [cm^-1] Rotational constants: A = 11256.67796 B = 9889.53807 C = 5443.67673 [MHz] Nuclear repulsion = 110.984607517084285 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1211 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.079 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6543218967E-05. Reciprocal condition number of the overlap matrix is 3.0545686305E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60598692132663 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77005139745481 -1.64064e-01 4.55593e-03 DIIS @DF-RKS iter 2: -218.73971585307143 9.03034e+00 1.21208e-02 DIIS @DF-RKS iter 3: -227.97011893577582 -9.23040e+00 3.50233e-03 DIIS @DF-RKS iter 4: -228.32614842726562 -3.56029e-01 9.11220e-04 DIIS @DF-RKS iter 5: -228.35767294673303 -3.15245e-02 5.87412e-04 DIIS @DF-RKS iter 6: -228.36530334090114 -7.63039e-03 2.71278e-04 DIIS @DF-RKS iter 7: -228.36712055949980 -1.81722e-03 2.86949e-05 DIIS @DF-RKS iter 8: -228.36711521908109 5.34042e-06 3.57664e-05 DIIS @DF-RKS iter 9: -228.36714570333694 -3.04843e-05 5.31342e-06 DIIS @DF-RKS iter 10: -228.36714641209574 -7.08759e-07 7.14006e-07 DIIS @DF-RKS iter 11: -228.36714642796369 -1.58680e-08 1.77369e-07 DIIS @DF-RKS iter 12: -228.36714642896663 -1.00295e-09 3.19745e-08 DIIS @DF-RKS iter 13: -228.36714642899977 -3.31397e-11 5.95903e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019314 ; deviation = 1.931e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497791 2A -18.496958 3A -9.766743 4A -9.703342 5A -0.728640 6A -0.648714 7A -0.461473 8A -0.249144 9A -0.200612 10A -0.191026 11A -0.173278 12A -0.139317 13A -0.119808 14A -0.015541 15A 0.002731 16A 0.012393 Virtual: 17A 0.098512 18A 0.119852 19A 0.120855 20A 0.145116 21A 0.177201 22A 0.182235 23A 0.188198 24A 0.193203 25A 0.198219 26A 0.199304 27A 0.205602 28A 0.244718 29A 0.246211 30A 0.253193 31A 0.282773 32A 0.286505 33A 0.288248 34A 0.307431 35A 0.318852 36A 0.336079 37A 0.340418 38A 0.349456 39A 0.362566 40A 0.383679 41A 0.391254 42A 0.396005 43A 0.406030 44A 0.421589 45A 0.431733 46A 0.436830 47A 0.444719 48A 0.449786 49A 0.463675 50A 0.477791 51A 0.500013 52A 0.505068 53A 0.510423 54A 0.539838 55A 0.552357 56A 0.567461 57A 0.569679 58A 0.595836 59A 0.601780 60A 0.628725 61A 0.649475 62A 0.658563 63A 0.728742 64A 0.731575 65A 0.745440 66A 0.763380 67A 0.777107 68A 0.799182 69A 0.810079 70A 0.821212 71A 0.839542 72A 0.846015 73A 0.868219 74A 0.876219 75A 0.892578 76A 0.896849 77A 0.910301 78A 0.923235 79A 0.938326 80A 0.940312 81A 0.960565 82A 0.977744 83A 0.983766 84A 1.005781 85A 1.029096 86A 1.041098 87A 1.045211 88A 1.062870 89A 1.073959 90A 1.095372 91A 1.104579 92A 1.115679 93A 1.130536 94A 1.152707 95A 1.186337 96A 1.221388 97A 1.231041 98A 1.246749 99A 1.255430 100A 1.263309 101A 1.290911 102A 1.332519 103A 1.378563 104A 1.384830 105A 1.390971 106A 1.410303 107A 1.442719 108A 1.458833 109A 1.492495 110A 1.497486 111A 1.520350 112A 1.549669 113A 1.566380 114A 1.580057 115A 1.584386 116A 1.607070 117A 1.628969 118A 1.655173 119A 1.679372 120A 1.695223 121A 1.744759 122A 1.746809 123A 1.767613 124A 1.793786 125A 1.815729 126A 1.853796 127A 1.888466 128A 1.915914 129A 1.940307 130A 1.987254 131A 2.025104 132A 2.049887 133A 2.106498 134A 2.109844 135A 2.142813 136A 2.180902 137A 2.192776 138A 2.219253 139A 2.269718 140A 2.326454 141A 2.329420 142A 2.343899 143A 2.388556 144A 2.408172 145A 2.429991 146A 2.438007 147A 2.479097 148A 2.493154 149A 2.569155 150A 2.594276 151A 2.622962 152A 2.632649 153A 2.639130 154A 2.700411 155A 2.769628 156A 2.816279 157A 2.818721 158A 2.842298 159A 2.866479 160A 2.896396 161A 2.961695 162A 2.983141 163A 3.106500 164A 3.200203 165A 3.214367 166A 3.239936 167A 3.293352 168A 3.309364 169A 3.337340 170A 3.372431 171A 3.398758 172A 3.425799 173A 3.446496 174A 3.528126 175A 3.534832 176A 3.595999 177A 3.620917 178A 3.653283 179A 3.688904 180A 3.723128 181A 3.726602 182A 3.804391 183A 3.818269 184A 3.854072 185A 3.865282 186A 3.878464 187A 3.903398 188A 3.932373 189A 4.015658 190A 4.037296 191A 4.076809 192A 4.106670 193A 4.162303 194A 4.236997 195A 4.265809 196A 4.298174 197A 4.342015 198A 4.392704 199A 4.468269 200A 4.510667 201A 4.536079 202A 4.560986 203A 4.576324 204A 4.680914 205A 4.697884 206A 4.740103 207A 4.762367 208A 4.885558 209A 4.899467 210A 4.930600 211A 5.028878 212A 5.060579 213A 5.117131 214A 5.280945 215A 5.308781 216A 5.360719 217A 5.386736 218A 5.491257 219A 5.670571 220A 5.765743 221A 5.800597 222A 5.828358 223A 5.964259 224A 6.291798 225A 6.303746 226A 6.318858 227A 6.344667 228A 6.395830 229A 6.411785 230A 6.512549 231A 6.532927 232A 6.550734 233A 6.637807 234A 6.683948 235A 6.748390 236A 6.807558 237A 6.848419 238A 6.892095 239A 6.905120 240A 6.930693 241A 7.082854 242A 7.133378 243A 7.182607 244A 7.234134 245A 7.257173 246A 7.367758 247A 7.406647 248A 7.477905 249A 7.551842 250A 13.411846 251A 13.993157 252A 15.725471 253A 17.289715 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714642899977 => Energetics <= Nuclear Repulsion Energy = 110.9846075170842852 One-Electron Energy = -539.1852236087701158 Two-Electron Energy = 228.8920632490269611 DFT Exchange-Correlation Energy = -29.0549427163408858 Empirical Dispersion Energy = -0.0036508700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671464289997743 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5971 Y: -2.2503 Z: -4.5682 Electronic Dipole Moment: [e a0] X: -0.4702 Y: 1.7276 Z: 3.5477 Dipole Moment: [e a0] X: 0.1269 Y: -0.5227 Z: -1.0205 Total: 1.1536 Dipole Moment: [D] X: 0.3225 Y: -1.3286 Z: -2.5939 Total: 2.9321 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:34 2022 Module time: user time = 100.82 seconds = 1.68 minutes system time = 1.12 seconds = 0.02 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 1955.30 seconds = 32.59 minutes system time = 22.40 seconds = 0.37 minutes total time = 183 seconds = 3.05 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:11:34 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161097998949 -0.651089146449 -1.277732877230 12.000000000000 C -0.014591769701 0.048094287450 0.112287554491 12.000000000000 H 0.155600561045 0.121502497691 -2.064698793258 1.007825032230 H -0.652698908032 -1.360907462931 -1.481377203809 1.007825032230 H 1.134807189222 -1.164104521390 -1.332906532856 1.007825032230 Nuclear repulsion = 110.984607517084285 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1211 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000138360786 0.000089641190 0.000126426154 2 -0.000267589972 -0.000016968112 0.000109077644 3 -0.001339874283 -0.000013486883 0.000086361765 4 0.000235530337 -0.000088817784 -0.000270238468 5 0.000113220066 0.000060241576 -0.000049493200 6 0.000537454908 0.000238518774 0.000044981729 7 0.000588404017 -0.000330301924 -0.000088967189 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:38 2022 Module time: user time = 30.18 seconds = 0.50 minutes system time = 0.40 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1986.06 seconds = 33.10 minutes system time = 22.83 seconds = 0.38 minutes total time = 187 seconds = 3.12 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 15 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161939564961 -0.651124132491 -1.277803083924 12.000000000000 C -0.014843901929 0.048144189962 0.112387535608 12.000000000000 H 0.153320516581 0.121474485613 -2.064759025638 1.007825032230 H -0.655188636278 -1.360521516755 -1.480676669728 1.007825032230 H 1.132558674840 -1.164640063349 -1.333901353505 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32985 C = 0.18157 [cm^-1] Rotational constants: A = 11256.76359 B = 9888.52770 C = 5443.39567 [MHz] Nuclear repulsion = 110.984101718821691 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1211 Max Points = 255 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.079 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6537182552E-05. Reciprocal condition number of the overlap matrix is 3.0540390005E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60595378893444 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77006909155617 -1.64115e-01 4.55599e-03 DIIS @DF-RKS iter 2: -218.74202436993423 9.02804e+00 1.21189e-02 DIIS @DF-RKS iter 3: -227.97008142611884 -9.22806e+00 3.50257e-03 DIIS @DF-RKS iter 4: -228.32612529091122 -3.56044e-01 9.11477e-04 DIIS @DF-RKS iter 5: -228.35768187386563 -3.15566e-02 5.87184e-04 DIIS @DF-RKS iter 6: -228.36529671098890 -7.61484e-03 2.71777e-04 DIIS @DF-RKS iter 7: -228.36711080736629 -1.81410e-03 3.50069e-05 DIIS @DF-RKS iter 8: -228.36709683329454 1.39741e-05 4.51559e-05 DIIS @DF-RKS iter 9: -228.36714611585955 -4.92826e-05 4.12718e-06 DIIS @DF-RKS iter 10: -228.36714655626574 -4.40406e-07 7.10785e-07 DIIS @DF-RKS iter 11: -228.36714657200386 -1.57381e-08 1.77308e-07 DIIS @DF-RKS iter 12: -228.36714657300496 -1.00110e-09 3.22603e-08 DIIS @DF-RKS iter 13: -228.36714657303844 -3.34808e-11 6.14475e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019198 ; deviation = 1.920e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497841 2A -18.496930 3A -9.766745 4A -9.703288 5A -0.728667 6A -0.648754 7A -0.461444 8A -0.249087 9A -0.200734 10A -0.190899 11A -0.173272 12A -0.139311 13A -0.119896 14A -0.015557 15A 0.002749 16A 0.012374 Virtual: 17A 0.098520 18A 0.119855 19A 0.120866 20A 0.145115 21A 0.177192 22A 0.182233 23A 0.188195 24A 0.193211 25A 0.198245 26A 0.199283 27A 0.205680 28A 0.244720 29A 0.246166 30A 0.253196 31A 0.282690 32A 0.286592 33A 0.288269 34A 0.307423 35A 0.318879 36A 0.336082 37A 0.340384 38A 0.349474 39A 0.362620 40A 0.383584 41A 0.391294 42A 0.396059 43A 0.406038 44A 0.421610 45A 0.431717 46A 0.436792 47A 0.444862 48A 0.449932 49A 0.463459 50A 0.477777 51A 0.499958 52A 0.505082 53A 0.510399 54A 0.540035 55A 0.552351 56A 0.567472 57A 0.569664 58A 0.595870 59A 0.601723 60A 0.628683 61A 0.649560 62A 0.658474 63A 0.728789 64A 0.731597 65A 0.745487 66A 0.763376 67A 0.776980 68A 0.799187 69A 0.810060 70A 0.821252 71A 0.839547 72A 0.846091 73A 0.868232 74A 0.876127 75A 0.892566 76A 0.896831 77A 0.910237 78A 0.923022 79A 0.938355 80A 0.940758 81A 0.960666 82A 0.977651 83A 0.983701 84A 1.005914 85A 1.029437 86A 1.041162 87A 1.045039 88A 1.062906 89A 1.073959 90A 1.095267 91A 1.104401 92A 1.115637 93A 1.130710 94A 1.152687 95A 1.186289 96A 1.221265 97A 1.231020 98A 1.246702 99A 1.255580 100A 1.263295 101A 1.290847 102A 1.332613 103A 1.378475 104A 1.384953 105A 1.390971 106A 1.410290 107A 1.442740 108A 1.458958 109A 1.492817 110A 1.497189 111A 1.520410 112A 1.549488 113A 1.566751 114A 1.579866 115A 1.584418 116A 1.606896 117A 1.629021 118A 1.655182 119A 1.679258 120A 1.695035 121A 1.744785 122A 1.747371 123A 1.767356 124A 1.793881 125A 1.815482 126A 1.854101 127A 1.888804 128A 1.916071 129A 1.940061 130A 1.987484 131A 2.024348 132A 2.050338 133A 2.106637 134A 2.109844 135A 2.143048 136A 2.180893 137A 2.192960 138A 2.219354 139A 2.269441 140A 2.326302 141A 2.329478 142A 2.343816 143A 2.388440 144A 2.408310 145A 2.429742 146A 2.438161 147A 2.478857 148A 2.493170 149A 2.568444 150A 2.594527 151A 2.622659 152A 2.632724 153A 2.639027 154A 2.700776 155A 2.768716 156A 2.816746 157A 2.818489 158A 2.842314 159A 2.866611 160A 2.896258 161A 2.962445 162A 2.982224 163A 3.106640 164A 3.200228 165A 3.213700 166A 3.240017 167A 3.293602 168A 3.309212 169A 3.337607 170A 3.372456 171A 3.398734 172A 3.425930 173A 3.446640 174A 3.527901 175A 3.534762 176A 3.595083 177A 3.621660 178A 3.653529 179A 3.689332 180A 3.723630 181A 3.726857 182A 3.804236 183A 3.818365 184A 3.853867 185A 3.865442 186A 3.878486 187A 3.903526 188A 3.932710 189A 4.015345 190A 4.037413 191A 4.077356 192A 4.105993 193A 4.162509 194A 4.237023 195A 4.266147 196A 4.298485 197A 4.341056 198A 4.392550 199A 4.468119 200A 4.511197 201A 4.535005 202A 4.561595 203A 4.576728 204A 4.681508 205A 4.697465 206A 4.740280 207A 4.762769 208A 4.886345 209A 4.900814 210A 4.929316 211A 5.030178 212A 5.060540 213A 5.116133 214A 5.281684 215A 5.309002 216A 5.361671 217A 5.386406 218A 5.490414 219A 5.671083 220A 5.765532 221A 5.801765 222A 5.827122 223A 5.964397 224A 6.291746 225A 6.303594 226A 6.318700 227A 6.344109 228A 6.396446 229A 6.411718 230A 6.512565 231A 6.532848 232A 6.550722 233A 6.637792 234A 6.683940 235A 6.748422 236A 6.807565 237A 6.848404 238A 6.891938 239A 6.905255 240A 6.930729 241A 7.082759 242A 7.133613 243A 7.182572 244A 7.234127 245A 7.257198 246A 7.367589 247A 7.406850 248A 7.477932 249A 7.551711 250A 13.413201 251A 13.994195 252A 15.726306 253A 17.290924 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714657303844 => Energetics <= Nuclear Repulsion Energy = 110.9841017188216910 One-Electron Energy = -539.1840552575847596 Two-Electron Energy = 228.8915094505006493 DFT Exchange-Correlation Energy = -29.0550515847760309 Empirical Dispersion Energy = -0.0036509000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671465730384398 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5905 Y: -2.2505 Z: -4.5686 Electronic Dipole Moment: [e a0] X: -0.4635 Y: 1.7279 Z: 3.5488 Dipole Moment: [e a0] X: 0.1270 Y: -0.5226 Z: -1.0198 Total: 1.1529 Dipole Moment: [D] X: 0.3228 Y: -1.3283 Z: -2.5921 Total: 2.9304 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:47 2022 Module time: user time = 101.09 seconds = 1.68 minutes system time = 1.08 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 2087.32 seconds = 34.79 minutes system time = 23.92 seconds = 0.40 minutes total time = 196 seconds = 3.27 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:11:47 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161939564961 -0.651124132491 -1.277803083924 12.000000000000 C -0.014843901929 0.048144189962 0.112387535608 12.000000000000 H 0.153320516581 0.121474485613 -2.064759025638 1.007825032230 H -0.655188636278 -1.360521516755 -1.480676669728 1.007825032230 H 1.132558674840 -1.164640063349 -1.333901353505 1.007825032230 Nuclear repulsion = 110.984101718821691 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1211 Max Points = 255 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000220435448 0.000095865079 0.000100834948 2 -0.000107157439 -0.000023977960 0.000073276876 3 0.001312175239 0.000071304482 0.000180868302 4 -0.000239805477 -0.000080815518 -0.000165309971 5 -0.000089107529 0.000062475225 -0.000064871310 6 -0.000424615855 -0.000389244884 -0.000139105604 7 -0.000666172649 0.000203286322 -0.000027559058 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:50 2022 Module time: user time = 30.14 seconds = 0.50 minutes system time = 0.44 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2118.02 seconds = 35.30 minutes system time = 24.39 seconds = 0.41 minutes total time = 199 seconds = 3.32 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 16 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651559190402 -1.277898382418 12.000000000000 C -0.014735434266 0.048320795482 0.112517530517 12.000000000000 H 0.154480508659 0.122677793541 -2.064512716605 1.007825032230 H -0.653841344059 -1.359838292260 -1.481491612845 1.007825032230 H 1.133770075834 -1.163449247423 -1.333745843692 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32981 C = 0.18156 [cm^-1] Rotational constants: A = 11256.68529 B = 9887.30657 C = 5443.01309 [MHz] Nuclear repulsion = 110.982997811507616 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1209 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.080 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6563127427E-05. Reciprocal condition number of the overlap matrix is 3.0561788719E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60589518931761 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77008840807287 -1.64193e-01 4.55605e-03 DIIS @DF-RKS iter 2: -218.74430986955767 9.02578e+00 1.21171e-02 DIIS @DF-RKS iter 3: -227.96975957896177 -9.22545e+00 3.50370e-03 DIIS @DF-RKS iter 4: -228.32611793700022 -3.56358e-01 9.11453e-04 DIIS @DF-RKS iter 5: -228.35772748744569 -3.16096e-02 5.85724e-04 DIIS @DF-RKS iter 6: -228.36529654677651 -7.56906e-03 2.71838e-04 DIIS @DF-RKS iter 7: -228.36711808480806 -1.82154e-03 3.08228e-05 DIIS @DF-RKS iter 8: -228.36710847995639 9.60485e-06 3.97763e-05 DIIS @DF-RKS iter 9: -228.36714647295798 -3.79930e-05 4.75848e-06 DIIS @DF-RKS iter 10: -228.36714704782997 -5.74872e-07 7.01527e-07 DIIS @DF-RKS iter 11: -228.36714706310994 -1.52800e-08 1.77168e-07 DIIS @DF-RKS iter 12: -228.36714706411007 -1.00013e-09 3.21734e-08 DIIS @DF-RKS iter 13: -228.36714706414307 -3.29976e-11 6.03669e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019264 ; deviation = 1.926e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497828 2A -18.496968 3A -9.766757 4A -9.703244 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 -0.015579 15A 0.002766 16A 0.012330 Virtual: 17A 0.098523 18A 0.119870 19A 0.120846 20A 0.145115 21A 0.177184 22A 0.182230 23A 0.188191 24A 0.193199 25A 0.198231 26A 0.199333 27A 0.205691 28A 0.244710 29A 0.246261 30A 0.253176 31A 0.282741 32A 0.286558 33A 0.288254 34A 0.307353 35A 0.318858 36A 0.336087 37A 0.340396 38A 0.349569 39A 0.362615 40A 0.383601 41A 0.391321 42A 0.395974 43A 0.406026 44A 0.421600 45A 0.431718 46A 0.436878 47A 0.444871 48A 0.449877 49A 0.463479 50A 0.477794 51A 0.499870 52A 0.505083 53A 0.510449 54A 0.539964 55A 0.552356 56A 0.567459 57A 0.569709 58A 0.595868 59A 0.601693 60A 0.628709 61A 0.649575 62A 0.658248 63A 0.728777 64A 0.731574 65A 0.745473 66A 0.763383 67A 0.777091 68A 0.799177 69A 0.810078 70A 0.821242 71A 0.839544 72A 0.846097 73A 0.868278 74A 0.876189 75A 0.892570 76A 0.896844 77A 0.910309 78A 0.923219 79A 0.938412 80A 0.940631 81A 0.960479 82A 0.977650 83A 0.983654 84A 1.005824 85A 1.029264 86A 1.041104 87A 1.045045 88A 1.062845 89A 1.074026 90A 1.095172 91A 1.104514 92A 1.115783 93A 1.130686 94A 1.152742 95A 1.186337 96A 1.221378 97A 1.231090 98A 1.246717 99A 1.255481 100A 1.263237 101A 1.290901 102A 1.332597 103A 1.378564 104A 1.384882 105A 1.390811 106A 1.410306 107A 1.442731 108A 1.458927 109A 1.492702 110A 1.497456 111A 1.520436 112A 1.549588 113A 1.566584 114A 1.579999 115A 1.584394 116A 1.606973 117A 1.629010 118A 1.655006 119A 1.679327 120A 1.694942 121A 1.744585 122A 1.747178 123A 1.767570 124A 1.793979 125A 1.815497 126A 1.854076 127A 1.888899 128A 1.915952 129A 1.940140 130A 1.987369 131A 2.024220 132A 2.050283 133A 2.106831 134A 2.109819 135A 2.143115 136A 2.180807 137A 2.192748 138A 2.219323 139A 2.269550 140A 2.326202 141A 2.329318 142A 2.343831 143A 2.388563 144A 2.408212 145A 2.429807 146A 2.438104 147A 2.478996 148A 2.493150 149A 2.568907 150A 2.594296 151A 2.622731 152A 2.632594 153A 2.638770 154A 2.700757 155A 2.769015 156A 2.816631 157A 2.818267 158A 2.842437 159A 2.866472 160A 2.896693 161A 2.961660 162A 2.982616 163A 3.106425 164A 3.200619 165A 3.214240 166A 3.239960 167A 3.293503 168A 3.309016 169A 3.337627 170A 3.372499 171A 3.398609 172A 3.426127 173A 3.446822 174A 3.527962 175A 3.534422 176A 3.595817 177A 3.621647 178A 3.653217 179A 3.688827 180A 3.723697 181A 3.726909 182A 3.804522 183A 3.818875 184A 3.853860 185A 3.865236 186A 3.878410 187A 3.903286 188A 3.932459 189A 4.014828 190A 4.037374 191A 4.077077 192A 4.106470 193A 4.162586 194A 4.237080 195A 4.266396 196A 4.298214 197A 4.341734 198A 4.392912 199A 4.468287 200A 4.511714 201A 4.535445 202A 4.561149 203A 4.576754 204A 4.681334 205A 4.697946 206A 4.740501 207A 4.761936 208A 4.885796 209A 4.900668 210A 4.930283 211A 5.028268 212A 5.061596 213A 5.117134 214A 5.282161 215A 5.308678 216A 5.361352 217A 5.386075 218A 5.491879 219A 5.671368 220A 5.765364 221A 5.801350 222A 5.828349 223A 5.964534 224A 6.291720 225A 6.303699 226A 6.318796 227A 6.344290 228A 6.395719 229A 6.411855 230A 6.512520 231A 6.532861 232A 6.550769 233A 6.637824 234A 6.683961 235A 6.748439 236A 6.807644 237A 6.848372 238A 6.892060 239A 6.905278 240A 6.930702 241A 7.082799 242A 7.133463 243A 7.182513 244A 7.234154 245A 7.257226 246A 7.367598 247A 7.406808 248A 7.478285 249A 7.551677 250A 13.414336 251A 13.993509 252A 15.728209 253A 17.288676 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714706414307 => Energetics <= Nuclear Repulsion Energy = 110.9829978115076159 One-Electron Energy = -539.1815823705702542 Two-Electron Energy = 228.8902126918149236 DFT Exchange-Correlation Energy = -29.0551242468953745 Empirical Dispersion Energy = -0.0036509500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671470641430687 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5940 Y: -2.2476 Z: -4.5689 Electronic Dipole Moment: [e a0] X: -0.4671 Y: 1.7250 Z: 3.5498 Dipole Moment: [e a0] X: 0.1269 Y: -0.5226 Z: -1.0191 Total: 1.1523 Dipole Moment: [D] X: 0.3226 Y: -1.3284 Z: -2.5903 Total: 2.9289 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:11:59 2022 Module time: user time = 100.88 seconds = 1.68 minutes system time = 1.04 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 2219.07 seconds = 36.98 minutes system time = 25.43 seconds = 0.42 minutes total time = 208 seconds = 3.47 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:11:59 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651559190402 -1.277898382418 12.000000000000 C -0.014735434266 0.048320795482 0.112517530517 12.000000000000 H 0.154480508659 0.122677793541 -2.064512716605 1.007825032230 H -0.653841344059 -1.359838292260 -1.481491612845 1.007825032230 H 1.133770075834 -1.163449247423 -1.333745843692 1.007825032230 Nuclear repulsion = 110.982997811507616 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1209 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000115639658 0.000021143693 0.000068294066 2 -0.000129048745 -0.000059296361 0.000046889067 3 -0.000105750455 -0.001088578493 0.000258280949 4 0.000001876086 0.000159869808 -0.000028244498 5 0.000018425157 0.000452506210 -0.000374011226 6 0.000367418846 0.000294368155 0.000029103278 7 -0.000262809235 0.000159168365 -0.000041987761 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:02 2022 Module time: user time = 30.13 seconds = 0.50 minutes system time = 0.43 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2249.78 seconds = 37.50 minutes system time = 25.88 seconds = 0.43 minutes total time = 211 seconds = 3.52 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 17 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.650654088538 -1.277637578737 12.000000000000 C -0.014700237364 0.047917681930 0.112157559583 12.000000000000 H 0.154440568967 0.120299189763 -2.064945102291 1.007825032230 H -0.654046200251 -1.361590687426 -1.480562260692 1.007825032230 H 1.133595788228 -1.165295337315 -1.333062042669 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32992 C = 0.18159 [cm^-1] Rotational constants: A = 11256.75701 B = 9890.75783 C = 5444.05982 [MHz] Nuclear repulsion = 110.985712616101594 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152717 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.076 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6517298561E-05. Reciprocal condition number of the overlap matrix is 3.0524306517E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60604639924739 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77003326072256 -1.63987e-01 4.55586e-03 DIIS @DF-RKS iter 2: -218.73743380160104 9.03260e+00 1.21226e-02 DIIS @DF-RKS iter 3: -227.97044161114863 -9.23301e+00 3.50120e-03 DIIS @DF-RKS iter 4: -228.32615624914069 -3.55715e-01 9.11250e-04 DIIS @DF-RKS iter 5: -228.35762830296196 -3.14721e-02 5.88857e-04 DIIS @DF-RKS iter 6: -228.36530463849039 -7.67634e-03 2.71183e-04 DIIS @DF-RKS iter 7: -228.36711482415353 -1.81019e-03 3.26108e-05 DIIS @DF-RKS iter 8: -228.36710276738188 1.20568e-05 4.23996e-05 DIIS @DF-RKS iter 9: -228.36714609134623 -4.33240e-05 4.45122e-06 DIIS @DF-RKS iter 10: -228.36714659805628 -5.06710e-07 7.22896e-07 DIIS @DF-RKS iter 11: -228.36714661437361 -1.63173e-08 1.77459e-07 DIIS @DF-RKS iter 12: -228.36714661537727 -1.00366e-09 3.20543e-08 DIIS @DF-RKS iter 13: -228.36714661541001 -3.27418e-11 6.05964e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019203 ; deviation = 1.920e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497804 2A -18.496920 3A -9.766732 4A -9.703386 5A -0.728605 6A -0.648660 7A -0.461514 8A -0.249208 9A -0.200818 10A -0.190784 11A -0.173283 12A -0.139219 13A -0.119853 14A -0.015519 15A 0.002715 16A 0.012436 Virtual: 17A 0.098509 18A 0.119837 19A 0.120875 20A 0.145116 21A 0.177208 22A 0.182238 23A 0.188201 24A 0.193215 25A 0.198234 26A 0.199251 27A 0.205592 28A 0.244729 29A 0.246116 30A 0.253214 31A 0.282722 32A 0.286540 33A 0.288263 34A 0.307501 35A 0.318873 36A 0.336074 37A 0.340407 38A 0.349362 39A 0.362570 40A 0.383661 41A 0.391226 42A 0.396092 43A 0.406041 44A 0.421598 45A 0.431732 46A 0.436749 47A 0.444706 48A 0.449839 49A 0.463657 50A 0.477774 51A 0.500102 52A 0.505065 53A 0.510375 54A 0.539909 55A 0.552354 56A 0.567474 57A 0.569632 58A 0.595837 59A 0.601810 60A 0.628700 61A 0.649460 62A 0.658789 63A 0.728754 64A 0.731598 65A 0.745454 66A 0.763374 67A 0.776995 68A 0.799191 69A 0.810061 70A 0.821222 71A 0.839545 72A 0.846009 73A 0.868173 74A 0.876157 75A 0.892574 76A 0.896836 77A 0.910234 78A 0.923034 79A 0.938266 80A 0.940442 81A 0.960748 82A 0.977747 83A 0.983812 84A 1.005872 85A 1.029271 86A 1.041153 87A 1.045202 88A 1.062931 89A 1.073891 90A 1.095471 91A 1.104469 92A 1.115533 93A 1.130558 94A 1.152654 95A 1.186289 96A 1.221275 97A 1.230973 98A 1.246735 99A 1.255530 100A 1.263366 101A 1.290858 102A 1.332536 103A 1.378473 104A 1.384900 105A 1.391132 106A 1.410289 107A 1.442728 108A 1.458865 109A 1.492610 110A 1.497219 111A 1.520324 112A 1.549568 113A 1.566548 114A 1.579925 115A 1.584409 116A 1.606994 117A 1.628983 118A 1.655343 119A 1.679303 120A 1.695318 121A 1.744955 122A 1.747007 123A 1.767400 124A 1.793679 125A 1.815723 126A 1.853825 127A 1.888366 128A 1.916035 129A 1.940228 130A 1.987372 131A 2.025223 132A 2.049947 133A 2.106311 134A 2.109869 135A 2.142742 136A 2.180986 137A 2.192987 138A 2.219288 139A 2.269613 140A 2.326550 141A 2.329585 142A 2.343886 143A 2.388431 144A 2.408269 145A 2.429929 146A 2.438064 147A 2.478959 148A 2.493174 149A 2.568692 150A 2.594505 151A 2.622883 152A 2.632772 153A 2.639397 154A 2.700430 155A 2.769327 156A 2.816473 157A 2.818864 158A 2.842191 159A 2.866620 160A 2.895951 161A 2.962461 162A 2.982756 163A 3.106713 164A 3.199808 165A 3.213833 166A 3.239985 167A 3.293446 168A 3.309562 169A 3.337321 170A 3.372385 171A 3.398886 172A 3.425602 173A 3.446314 174A 3.528061 175A 3.535173 176A 3.595265 177A 3.620937 178A 3.653582 179A 3.689414 180A 3.723474 181A 3.726142 182A 3.804107 183A 3.817764 184A 3.854081 185A 3.865490 186A 3.878542 187A 3.903637 188A 3.932621 189A 4.016176 190A 4.037336 191A 4.077087 192A 4.106193 193A 4.162223 194A 4.236939 195A 4.265564 196A 4.298445 197A 4.341339 198A 4.392336 199A 4.468077 200A 4.510178 201A 4.535658 202A 4.561433 203A 4.576285 204A 4.681088 205A 4.697407 206A 4.739877 207A 4.763197 208A 4.886019 209A 4.899726 210A 4.929611 211A 5.030891 212A 5.059429 213A 5.116130 214A 5.280448 215A 5.309116 216A 5.361042 217A 5.387057 218A 5.489793 219A 5.670276 220A 5.765912 221A 5.801100 222A 5.827036 223A 5.964120 224A 6.291823 225A 6.303644 226A 6.318764 227A 6.344485 228A 6.396544 229A 6.411661 230A 6.512594 231A 6.532914 232A 6.550688 233A 6.637774 234A 6.683927 235A 6.748373 236A 6.807479 237A 6.848450 238A 6.891973 239A 6.905097 240A 6.930720 241A 7.082813 242A 7.133528 243A 7.182666 244A 7.234107 245A 7.257145 246A 7.367748 247A 7.406689 248A 7.477552 249A 7.551875 250A 13.410714 251A 13.993841 252A 15.723566 253A 17.291968 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714661541001 => Energetics <= Nuclear Repulsion Energy = 110.9857126161015941 One-Electron Energy = -539.1877009191135812 Two-Electron Energy = 228.8933626042769163 DFT Exchange-Correlation Energy = -29.0548700866749279 Empirical Dispersion Energy = -0.0036508300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671466154100074 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5936 Y: -2.2532 Z: -4.5678 Electronic Dipole Moment: [e a0] X: -0.4667 Y: 1.7305 Z: 3.5466 Dipole Moment: [e a0] X: 0.1270 Y: -0.5227 Z: -1.0212 Total: 1.1542 Dipole Moment: [D] X: 0.3227 Y: -1.3285 Z: -2.5956 Total: 2.9337 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:11 2022 Module time: user time = 100.95 seconds = 1.68 minutes system time = 1.06 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 2350.89 seconds = 39.18 minutes system time = 26.95 seconds = 0.45 minutes total time = 220 seconds = 3.67 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:12:11 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.650654088538 -1.277637578737 12.000000000000 C -0.014700237364 0.047917681930 0.112157559583 12.000000000000 H 0.154440568967 0.120299189763 -2.064945102291 1.007825032230 H -0.654046200251 -1.361590687426 -1.480562260692 1.007825032230 H 1.133595788228 -1.165295337315 -1.333062042669 1.007825032230 Nuclear repulsion = 110.985712616101594 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152717 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000243057799 0.000164418494 0.000158960514 2 -0.000245849382 0.000018391001 0.000135518154 3 0.000073722016 0.001153754299 0.000007511540 4 -0.000005762631 -0.000330076863 -0.000407865049 5 0.000005875270 -0.000331385948 0.000262484007 6 -0.000253918214 -0.000446921093 -0.000123441755 7 0.000188381991 -0.000289641659 -0.000075209740 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:15 2022 Module time: user time = 30.12 seconds = 0.50 minutes system time = 0.42 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2381.58 seconds = 39.69 minutes system time = 27.40 seconds = 0.46 minutes total time = 224 seconds = 3.73 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 18 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.278291387512 12.000000000000 C -0.014744596229 0.048227274493 0.112699363679 12.000000000000 H 0.154595583305 0.120923897496 -2.064377185351 1.007825032230 H -0.653846077547 -1.361101889715 -1.480276988747 1.007825032230 H 1.133768824596 -1.164706661945 -1.332581611017 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32978 C = 0.18155 [cm^-1] Rotational constants: A = 11256.72963 B = 9886.50764 C = 5442.76732 [MHz] Nuclear repulsion = 110.982722267447443 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1212 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.082 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6567479717E-05. Reciprocal condition number of the overlap matrix is 3.0565176350E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60587140875384 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77010683730882 -1.64235e-01 4.55610e-03 DIIS @DF-RKS iter 2: -218.74658894013385 9.02352e+00 1.21153e-02 DIIS @DF-RKS iter 3: -227.96983895314705 -9.22325e+00 3.50356e-03 DIIS @DF-RKS iter 4: -228.32608785257321 -3.56249e-01 9.11825e-04 DIIS @DF-RKS iter 5: -228.35772566558293 -3.16378e-02 5.85825e-04 DIIS @DF-RKS iter 6: -228.36529563581669 -7.56997e-03 2.71939e-04 DIIS @DF-RKS iter 7: -228.36711691519005 -1.82128e-03 3.19285e-05 DIIS @DF-RKS iter 8: -228.36710576503714 1.11502e-05 4.14278e-05 DIIS @DF-RKS iter 9: -228.36714706869972 -4.13037e-05 4.57139e-06 DIIS @DF-RKS iter 10: -228.36714760139978 -5.32700e-07 7.20873e-07 DIIS @DF-RKS iter 11: -228.36714761761590 -1.62161e-08 1.77487e-07 DIIS @DF-RKS iter 12: -228.36714761861955 -1.00366e-09 3.20916e-08 DIIS @DF-RKS iter 13: -228.36714761865278 -3.32250e-11 6.05913e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000016828 ; deviation = 1.683e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497846 2A -18.496974 3A -9.766755 4A -9.703183 5A -0.728726 6A -0.648843 7A -0.461379 8A -0.248966 9A -0.200766 10A -0.190888 11A -0.173260 12A -0.139370 13A -0.119977 14A -0.015599 15A 0.002781 16A 0.012321 Virtual: 17A 0.098534 18A 0.119857 19A 0.120878 20A 0.145115 21A 0.177184 22A 0.182230 23A 0.188187 24A 0.193255 25A 0.198284 26A 0.199270 27A 0.205708 28A 0.244705 29A 0.246198 30A 0.253200 31A 0.282727 32A 0.286543 33A 0.288237 34A 0.307402 35A 0.318860 36A 0.336078 37A 0.340400 38A 0.349519 39A 0.362703 40A 0.383622 41A 0.391249 42A 0.396076 43A 0.405989 44A 0.421620 45A 0.431781 46A 0.436811 47A 0.444836 48A 0.449873 49A 0.463711 50A 0.477755 51A 0.499827 52A 0.505040 53A 0.510404 54A 0.539857 55A 0.552159 56A 0.567644 57A 0.569683 58A 0.595856 59A 0.601710 60A 0.628598 61A 0.649627 62A 0.658518 63A 0.728746 64A 0.731487 65A 0.745531 66A 0.763478 67A 0.777122 68A 0.799153 69A 0.809993 70A 0.821272 71A 0.839648 72A 0.846114 73A 0.868215 74A 0.876147 75A 0.892586 76A 0.896852 77A 0.910333 78A 0.923130 79A 0.938330 80A 0.940414 81A 0.960599 82A 0.977695 83A 0.983717 84A 1.005862 85A 1.029263 86A 1.041206 87A 1.045213 88A 1.062893 89A 1.073936 90A 1.095244 91A 1.104499 92A 1.115661 93A 1.130793 94A 1.152705 95A 1.186305 96A 1.221384 97A 1.231079 98A 1.246708 99A 1.255656 100A 1.263250 101A 1.290901 102A 1.332647 103A 1.378440 104A 1.384899 105A 1.391043 106A 1.410314 107A 1.442740 108A 1.459072 109A 1.492645 110A 1.497403 111A 1.520678 112A 1.549601 113A 1.566468 114A 1.579932 115A 1.584290 116A 1.607022 117A 1.629030 118A 1.655241 119A 1.679256 120A 1.694904 121A 1.744689 122A 1.747015 123A 1.767573 124A 1.793740 125A 1.815943 126A 1.853919 127A 1.888323 128A 1.915670 129A 1.940149 130A 1.987294 131A 2.025262 132A 2.049949 133A 2.106599 134A 2.110150 135A 2.142916 136A 2.181030 137A 2.192883 138A 2.219257 139A 2.269417 140A 2.325931 141A 2.329219 142A 2.343816 143A 2.388690 144A 2.408244 145A 2.429695 146A 2.438162 147A 2.478741 148A 2.493095 149A 2.568820 150A 2.594219 151A 2.622848 152A 2.632347 153A 2.638916 154A 2.700361 155A 2.769194 156A 2.816445 157A 2.818502 158A 2.842421 159A 2.866535 160A 2.896201 161A 2.962219 162A 2.982710 163A 3.106467 164A 3.200054 165A 3.214276 166A 3.240073 167A 3.293868 168A 3.309014 169A 3.337575 170A 3.372517 171A 3.398813 172A 3.426054 173A 3.446559 174A 3.528299 175A 3.534539 176A 3.595628 177A 3.621362 178A 3.653375 179A 3.689743 180A 3.723687 181A 3.726683 182A 3.804350 183A 3.818389 184A 3.853977 185A 3.865312 186A 3.878616 187A 3.903175 188A 3.932505 189A 4.015531 190A 4.037314 191A 4.077013 192A 4.106094 193A 4.162501 194A 4.237094 195A 4.266511 196A 4.298219 197A 4.341485 198A 4.392736 199A 4.467999 200A 4.510786 201A 4.536145 202A 4.561929 203A 4.576562 204A 4.681495 205A 4.698243 206A 4.740741 207A 4.763055 208A 4.886438 209A 4.900266 210A 4.930295 211A 5.030616 212A 5.060108 213A 5.116327 214A 5.283579 215A 5.309642 216A 5.361312 217A 5.387002 218A 5.489676 219A 5.672171 220A 5.764919 221A 5.801246 222A 5.827581 223A 5.964440 224A 6.291741 225A 6.303718 226A 6.318629 227A 6.344544 228A 6.396201 229A 6.411579 230A 6.512453 231A 6.532949 232A 6.550783 233A 6.637788 234A 6.683936 235A 6.748495 236A 6.807670 237A 6.848352 238A 6.892038 239A 6.905218 240A 6.930675 241A 7.082644 242A 7.133573 243A 7.182466 244A 7.234138 245A 7.257237 246A 7.367535 247A 7.406752 248A 7.478184 249A 7.551631 250A 13.415295 251A 13.994153 252A 15.729272 253A 17.291247 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714761865278 => Energetics <= Nuclear Repulsion Energy = 110.9827222674474427 One-Electron Energy = -539.1809112965650002 Two-Electron Energy = 228.8899347875308194 DFT Exchange-Correlation Energy = -29.0552424070660535 Empirical Dispersion Energy = -0.0036509700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671476186527798 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5941 Y: -2.2516 Z: -4.5666 Electronic Dipole Moment: [e a0] X: -0.4675 Y: 1.7299 Z: 3.5478 Dipole Moment: [e a0] X: 0.1267 Y: -0.5217 Z: -1.0188 Total: 1.1516 Dipole Moment: [D] X: 0.3219 Y: -1.3260 Z: -2.5896 Total: 2.9271 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:23 2022 Module time: user time = 100.76 seconds = 1.68 minutes system time = 0.99 seconds = 0.02 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2482.52 seconds = 41.38 minutes system time = 28.39 seconds = 0.47 minutes total time = 232 seconds = 3.87 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:12:23 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.278291387512 12.000000000000 C -0.014744596229 0.048227274493 0.112699363679 12.000000000000 H 0.154595583305 0.120923897496 -2.064377185351 1.007825032230 H -0.653846077547 -1.361101889715 -1.480276988747 1.007825032230 H 1.133768824596 -1.164706661945 -1.332581611017 1.007825032230 Nuclear repulsion = 110.982722267447443 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1212 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000100929371 0.000035322269 0.000016774191 2 -0.000089438322 -0.000025111638 -0.000013522079 3 -0.000119490306 0.000425584167 -0.000645565108 4 -0.000032090633 0.000019580627 0.000180134460 5 0.000020813951 -0.000298190802 0.000368854497 6 0.000077514404 -0.000090145461 0.000038740130 7 0.000047716272 -0.000128051703 0.000013157138 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:27 2022 Module time: user time = 30.02 seconds = 0.50 minutes system time = 0.44 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2513.10 seconds = 41.88 minutes system time = 28.87 seconds = 0.48 minutes total time = 236 seconds = 3.93 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 19 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277244573642 12.000000000000 C -0.014691075401 0.048011202919 0.111975726421 12.000000000000 H 0.154325494321 0.122053085808 -2.065080633546 1.007825032230 H -0.654041466764 -1.360327089971 -1.481776884789 1.007825032230 H 1.133597039466 -1.164037922793 -1.334226275343 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32995 C = 0.18160 [cm^-1] Rotational constants: A = 11256.71380 B = 9891.55723 C = 5444.30551 [MHz] Nuclear repulsion = 110.985991968435130 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152719 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.082 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6512594312E-05. Reciprocal condition number of the overlap matrix is 3.0520622687E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60607133948096 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77001604407110 -1.63945e-01 4.55581e-03 DIIS @DF-RKS iter 2: -218.73515372461284 9.03486e+00 1.21244e-02 DIIS @DF-RKS iter 3: -227.97036476473662 -9.23521e+00 3.50133e-03 DIIS @DF-RKS iter 4: -228.32618723343617 -3.55822e-01 9.10878e-04 DIIS @DF-RKS iter 5: -228.35763086873146 -3.14436e-02 5.88757e-04 DIIS @DF-RKS iter 6: -228.36530634229180 -7.67547e-03 2.71079e-04 DIIS @DF-RKS iter 7: -228.36711682570586 -1.81048e-03 3.14797e-05 DIIS @DF-RKS iter 8: -228.36710612446331 1.07012e-05 4.08454e-05 DIIS @DF-RKS iter 9: -228.36714625616492 -4.01317e-05 4.62037e-06 DIIS @DF-RKS iter 10: -228.36714679996976 -5.43805e-07 7.03558e-07 DIIS @DF-RKS iter 11: -228.36714681534798 -1.53782e-08 1.77159e-07 DIIS @DF-RKS iter 12: -228.36714681634845 -1.00047e-09 3.21348e-08 DIIS @DF-RKS iter 13: -228.36714681638179 -3.33387e-11 6.03593e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000021727 ; deviation = 2.173e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497787 2A -18.496914 3A -9.766734 4A -9.703447 5A -0.728581 6A -0.648625 7A -0.461538 8A -0.249264 9A -0.200574 10A -0.191042 11A -0.173291 12A -0.139257 13A -0.119727 14A -0.015498 15A 0.002699 16A 0.012445 Virtual: 17A 0.098499 18A 0.119850 19A 0.120843 20A 0.145115 21A 0.177208 22A 0.182238 23A 0.188205 24A 0.193159 25A 0.198181 26A 0.199315 27A 0.205575 28A 0.244734 29A 0.246180 30A 0.253190 31A 0.282736 32A 0.286555 33A 0.288279 34A 0.307453 35A 0.318871 36A 0.336083 37A 0.340402 38A 0.349412 39A 0.362482 40A 0.383640 41A 0.391298 42A 0.395990 43A 0.406079 44A 0.421578 45A 0.431670 46A 0.436816 47A 0.444743 48A 0.449841 49A 0.463423 50A 0.477813 51A 0.500145 52A 0.505109 53A 0.510418 54A 0.540016 55A 0.552550 56A 0.567290 57A 0.569659 58A 0.595849 59A 0.601793 60A 0.628811 61A 0.649408 62A 0.658518 63A 0.728784 64A 0.731685 65A 0.745396 66A 0.763281 67A 0.776965 68A 0.799215 69A 0.810146 70A 0.821192 71A 0.839441 72A 0.845992 73A 0.868236 74A 0.876199 75A 0.892558 76A 0.896828 77A 0.910211 78A 0.923121 79A 0.938350 80A 0.940657 81A 0.960631 82A 0.977701 83A 0.983748 84A 1.005833 85A 1.029271 86A 1.041051 87A 1.045036 88A 1.062883 89A 1.073982 90A 1.095398 91A 1.104481 92A 1.115655 93A 1.130452 94A 1.152690 95A 1.186322 96A 1.221269 97A 1.230982 98A 1.246744 99A 1.255354 100A 1.263351 101A 1.290857 102A 1.332485 103A 1.378599 104A 1.384885 105A 1.390898 106A 1.410281 107A 1.442719 108A 1.458719 109A 1.492668 110A 1.497272 111A 1.520081 112A 1.549557 113A 1.566663 114A 1.579989 115A 1.584518 116A 1.606944 117A 1.628962 118A 1.655109 119A 1.679375 120A 1.695353 121A 1.744830 122A 1.747189 123A 1.767401 124A 1.793922 125A 1.815276 126A 1.853981 127A 1.888943 128A 1.916312 129A 1.940222 130A 1.987447 131A 2.024193 132A 2.050279 133A 2.106530 134A 2.109544 135A 2.142944 136A 2.180769 137A 2.192852 138A 2.219349 139A 2.269737 140A 2.326819 141A 2.329679 142A 2.343906 143A 2.388307 144A 2.408235 145A 2.430041 146A 2.438007 147A 2.479214 148A 2.493230 149A 2.568780 150A 2.594584 151A 2.622771 152A 2.633023 153A 2.639243 154A 2.700826 155A 2.769153 156A 2.816690 157A 2.818604 158A 2.842197 159A 2.866556 160A 2.896443 161A 2.961917 162A 2.982646 163A 3.106673 164A 3.200367 165A 3.213802 166A 3.239876 167A 3.293086 168A 3.309558 169A 3.337373 170A 3.372369 171A 3.398683 172A 3.425675 173A 3.446577 174A 3.527729 175A 3.535053 176A 3.595454 177A 3.621218 178A 3.653428 179A 3.688498 180A 3.723497 181A 3.726350 182A 3.804280 183A 3.818249 184A 3.853958 185A 3.865420 186A 3.878338 187A 3.903744 188A 3.932579 189A 4.015466 190A 4.037396 191A 4.077148 192A 4.106579 193A 4.162311 194A 4.236928 195A 4.265447 196A 4.298437 197A 4.341595 198A 4.392518 199A 4.468392 200A 4.511074 201A 4.534959 202A 4.560656 203A 4.576475 204A 4.680917 205A 4.697119 206A 4.739644 207A 4.762081 208A 4.885439 209A 4.900063 210A 4.929602 211A 5.028540 212A 5.060929 213A 5.116934 214A 5.279028 215A 5.308142 216A 5.361091 217A 5.386129 218A 5.491981 219A 5.669465 220A 5.766410 221A 5.801166 222A 5.827785 223A 5.964211 224A 6.291803 225A 6.303624 226A 6.318929 227A 6.344233 228A 6.396074 229A 6.411930 230A 6.512660 231A 6.532825 232A 6.550673 233A 6.637810 234A 6.683952 235A 6.748317 236A 6.807452 237A 6.848471 238A 6.891993 239A 6.905157 240A 6.930747 241A 7.082968 242A 7.133418 243A 7.182714 244A 7.234122 245A 7.257136 246A 7.367813 247A 7.406745 248A 7.477655 249A 7.551920 250A 13.409766 251A 13.993189 252A 15.722507 253A 17.289371 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714681638179 => Energetics <= Nuclear Repulsion Energy = 110.9859919684351297 One-Electron Energy = -539.1883812917446903 Two-Electron Energy = 228.8936453612941762 DFT Exchange-Correlation Energy = -29.0547520443664169 Empirical Dispersion Energy = -0.0036508100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671468163817906 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5935 Y: -2.2492 Z: -4.5702 Electronic Dipole Moment: [e a0] X: -0.4663 Y: 1.7256 Z: 3.5487 Dipole Moment: [e a0] X: 0.1272 Y: -0.5236 Z: -1.0215 Total: 1.1549 Dipole Moment: [D] X: 0.3234 Y: -1.3309 Z: -2.5964 Total: 2.9354 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:36 2022 Module time: user time = 100.92 seconds = 1.68 minutes system time = 1.09 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 2614.19 seconds = 43.57 minutes system time = 29.97 seconds = 0.50 minutes total time = 245 seconds = 4.08 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:12:36 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277244573642 12.000000000000 C -0.014691075401 0.048011202919 0.111975726421 12.000000000000 H 0.154325494321 0.122053085808 -2.065080633546 1.007825032230 H -0.654041466764 -1.360327089971 -1.481776884789 1.007825032230 H 1.133597039466 -1.164037922793 -1.334226275343 1.007825032230 Nuclear repulsion = 110.985991968435130 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152719 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000257782298 0.000150228920 0.000210496632 2 -0.000285336311 -0.000015766082 0.000195934475 3 0.000088957565 -0.000356128757 0.000912844063 4 0.000028098439 -0.000190143706 -0.000617029167 5 0.000003344133 0.000417263373 -0.000479951431 6 0.000033427998 -0.000064006845 -0.000134145651 7 -0.000120970344 -0.000002714773 -0.000130438308 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:39 2022 Module time: user time = 30.24 seconds = 0.50 minutes system time = 0.35 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2645.00 seconds = 44.08 minutes system time = 30.35 seconds = 0.51 minutes total time = 248 seconds = 4.13 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 20 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014856229258 0.048154693586 0.112412556445 12.000000000000 H 0.155013785228 0.121392901526 -2.064932148506 1.007825032230 H -0.653595055643 -1.360175313038 -1.479901568730 1.007825032230 H 1.134428796121 -1.165238034232 -1.335219219992 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32983 C = 0.18157 [cm^-1] Rotational constants: A = 11256.82334 B = 9888.07516 C = 5443.26256 [MHz] Nuclear repulsion = 110.981979912629811 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1207 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.080 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6571044166E-05. Reciprocal condition number of the overlap matrix is 3.0570575991E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60591993167219 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77006141415484 -1.64141e-01 4.55591e-03 DIIS @DF-RKS iter 2: -218.74004698751764 9.03001e+00 1.21201e-02 DIIS @DF-RKS iter 3: -227.97013306618766 -9.23009e+00 3.50212e-03 DIIS @DF-RKS iter 4: -228.32613292402158 -3.56000e-01 9.11431e-04 DIIS @DF-RKS iter 5: -228.35768136743181 -3.15484e-02 5.87164e-04 DIIS @DF-RKS iter 6: -228.36529654733195 -7.61518e-03 2.71796e-04 DIIS @DF-RKS iter 7: -228.36710999104434 -1.81344e-03 3.55150e-05 DIIS @DF-RKS iter 8: -228.36709586122763 1.41298e-05 4.56174e-05 DIIS @DF-RKS iter 9: -228.36714617467794 -5.03135e-05 4.08249e-06 DIIS @DF-RKS iter 10: -228.36714660677072 -4.32093e-07 7.12183e-07 DIIS @DF-RKS iter 11: -228.36714662256426 -1.57935e-08 1.77601e-07 DIIS @DF-RKS iter 12: -228.36714662356928 -1.00502e-09 3.21814e-08 DIIS @DF-RKS iter 13: -228.36714662360231 -3.30260e-11 6.06102e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019092 ; deviation = 1.909e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497879 2A -18.496903 3A -9.766758 4A -9.703353 5A -0.728680 6A -0.648767 7A -0.461411 8A -0.249134 9A -0.200564 10A -0.190973 11A -0.173299 12A -0.139336 13A -0.119853 14A -0.015563 15A 0.002734 16A 0.012361 Virtual: 17A 0.098511 18A 0.119852 19A 0.120858 20A 0.145117 21A 0.177193 22A 0.182233 23A 0.188194 24A 0.193210 25A 0.198231 26A 0.199287 27A 0.205609 28A 0.244709 29A 0.246223 30A 0.253182 31A 0.282740 32A 0.286516 33A 0.288255 34A 0.307432 35A 0.318870 36A 0.336070 37A 0.340403 38A 0.349417 39A 0.362574 40A 0.383607 41A 0.391292 42A 0.396014 43A 0.406029 44A 0.421581 45A 0.431710 46A 0.436846 47A 0.444714 48A 0.449780 49A 0.463647 50A 0.477788 51A 0.499958 52A 0.505129 53A 0.510378 54A 0.539914 55A 0.552466 56A 0.567359 57A 0.569629 58A 0.595841 59A 0.601747 60A 0.628718 61A 0.649550 62A 0.658560 63A 0.728785 64A 0.731573 65A 0.745432 66A 0.763323 67A 0.776970 68A 0.799248 69A 0.810128 70A 0.821175 71A 0.839500 72A 0.845994 73A 0.868255 74A 0.876154 75A 0.892567 76A 0.896805 77A 0.910276 78A 0.923085 79A 0.938328 80A 0.940485 81A 0.960743 82A 0.977660 83A 0.983779 84A 1.005736 85A 1.029271 86A 1.041145 87A 1.045171 88A 1.062840 89A 1.073960 90A 1.095321 91A 1.104419 92A 1.115480 93A 1.130502 94A 1.152764 95A 1.186210 96A 1.221418 97A 1.231076 98A 1.246557 99A 1.255501 100A 1.263509 101A 1.290709 102A 1.332553 103A 1.378635 104A 1.384827 105A 1.390961 106A 1.410229 107A 1.442762 108A 1.458724 109A 1.492649 110A 1.497206 111A 1.520302 112A 1.549677 113A 1.566543 114A 1.579887 115A 1.584461 116A 1.606917 117A 1.628883 118A 1.655036 119A 1.679320 120A 1.695141 121A 1.744761 122A 1.746860 123A 1.767411 124A 1.793844 125A 1.815756 126A 1.853983 127A 1.888524 128A 1.916263 129A 1.940430 130A 1.986963 131A 2.024765 132A 2.049851 133A 2.106483 134A 2.109817 135A 2.142697 136A 2.180919 137A 2.192860 138A 2.219303 139A 2.269611 140A 2.326509 141A 2.329384 142A 2.343806 143A 2.388333 144A 2.408067 145A 2.429908 146A 2.438117 147A 2.478994 148A 2.493103 149A 2.568846 150A 2.594460 151A 2.622878 152A 2.632647 153A 2.638876 154A 2.700921 155A 2.769126 156A 2.816619 157A 2.818677 158A 2.842304 159A 2.866478 160A 2.896417 161A 2.961613 162A 2.982454 163A 3.106536 164A 3.200243 165A 3.213706 166A 3.240269 167A 3.293359 168A 3.309360 169A 3.337499 170A 3.372532 171A 3.398841 172A 3.425788 173A 3.446498 174A 3.528031 175A 3.534707 176A 3.595506 177A 3.620806 178A 3.653060 179A 3.689370 180A 3.723643 181A 3.726444 182A 3.804331 183A 3.818362 184A 3.854069 185A 3.865350 186A 3.878415 187A 3.903207 188A 3.932315 189A 4.015595 190A 4.037115 191A 4.076679 192A 4.106553 193A 4.162582 194A 4.236781 195A 4.265994 196A 4.298190 197A 4.341709 198A 4.391769 199A 4.468145 200A 4.510812 201A 4.535925 202A 4.561098 203A 4.575997 204A 4.681251 205A 4.697811 206A 4.739824 207A 4.762451 208A 4.885537 209A 4.900310 210A 4.929540 211A 5.028721 212A 5.060785 213A 5.116062 214A 5.280703 215A 5.308643 216A 5.359976 217A 5.386984 218A 5.491076 219A 5.669807 220A 5.765255 221A 5.800311 222A 5.828446 223A 5.964328 224A 6.291671 225A 6.303681 226A 6.318735 227A 6.344319 228A 6.395934 229A 6.412079 230A 6.512549 231A 6.532858 232A 6.550740 233A 6.637809 234A 6.683945 235A 6.748437 236A 6.807550 237A 6.848363 238A 6.892044 239A 6.905285 240A 6.930686 241A 7.082859 242A 7.133593 243A 7.182558 244A 7.234112 245A 7.257166 246A 7.367612 247A 7.406789 248A 7.478054 249A 7.551716 250A 13.414014 251A 13.994342 252A 15.723213 253A 17.288369 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714662360231 => Energetics <= Nuclear Repulsion Energy = 110.9819799126298108 One-Electron Energy = -539.1797842377794723 Two-Electron Energy = 228.8891793581630623 DFT Exchange-Correlation Energy = -29.0548709466157185 Empirical Dispersion Energy = -0.0036507100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671466236023093 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5954 Y: -2.2508 Z: -4.5692 Electronic Dipole Moment: [e a0] X: -0.4694 Y: 1.7281 Z: 3.5493 Dipole Moment: [e a0] X: 0.1259 Y: -0.5227 Z: -1.0199 Total: 1.1530 Dipole Moment: [D] X: 0.3201 Y: -1.3285 Z: -2.5924 Total: 2.9305 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:48 2022 Module time: user time = 101.03 seconds = 1.68 minutes system time = 1.03 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 2746.20 seconds = 45.77 minutes system time = 31.39 seconds = 0.52 minutes total time = 257 seconds = 4.28 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:12:48 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014856229258 0.048154693586 0.112412556445 12.000000000000 H 0.155013785228 0.121392901526 -2.064932148506 1.007825032230 H -0.653595055643 -1.360175313038 -1.479901568730 1.007825032230 H 1.134428796121 -1.165238034232 -1.335219219992 1.007825032230 Nuclear repulsion = 110.981979912629811 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1207 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000249739976 0.000086217477 0.000088211964 2 -0.000067184707 -0.000006655708 0.000071766568 3 -0.000863785008 0.000042306444 0.000151859247 4 -0.000375196403 -0.000092820089 -0.000143677445 5 0.000109335168 0.000077734775 -0.000093716102 6 0.000413492168 0.000214154468 0.000132504338 7 0.000538710793 -0.000381768880 -0.000248945801 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:12:51 2022 Module time: user time = 30.27 seconds = 0.50 minutes system time = 0.41 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2777.06 seconds = 46.28 minutes system time = 31.81 seconds = 0.53 minutes total time = 260 seconds = 4.33 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 21 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014579442372 0.048083783826 0.112262533655 12.000000000000 H 0.153907292398 0.121584081778 -2.064525670390 1.007825032230 H -0.654292488667 -1.361253666648 -1.482152304806 1.007825032230 H 1.132937067941 -1.163506550506 -1.331588666368 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32989 C = 0.18159 [cm^-1] Rotational constants: A = 11256.62327 B = 9889.98700 C = 5443.80982 [MHz] Nuclear repulsion = 110.986737556775154 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152725 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1531 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.080 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6508908232E-05. Reciprocal condition number of the overlap matrix is 3.0515130067E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60602200701797 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77005965847545 -1.64038e-01 4.55601e-03 DIIS @DF-RKS iter 2: -218.74168928893755 9.02837e+00 1.21195e-02 DIIS @DF-RKS iter 3: -227.97006999511436 -9.22838e+00 3.50277e-03 DIIS @DF-RKS iter 4: -228.32614152279953 -3.56072e-01 9.11262e-04 DIIS @DF-RKS iter 5: -228.35767363462941 -3.15321e-02 5.87436e-04 DIIS @DF-RKS iter 6: -228.36530374015598 -7.63011e-03 2.71268e-04 DIIS @DF-RKS iter 7: -228.36712144860746 -1.81771e-03 2.82705e-05 DIIS @DF-RKS iter 8: -228.36711703758772 4.41102e-06 3.48799e-05 DIIS @DF-RKS iter 9: -228.36714597145942 -2.89339e-05 5.43798e-06 DIIS @DF-RKS iter 10: -228.36714671164955 -7.40190e-07 7.12361e-07 DIIS @DF-RKS iter 11: -228.36714672744768 -1.57981e-08 1.77080e-07 DIIS @DF-RKS iter 12: -228.36714672844690 -9.99222e-10 3.20451e-08 DIIS @DF-RKS iter 13: -228.36714672848004 -3.31397e-11 6.03369e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019440 ; deviation = 1.944e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497753 2A -18.496985 3A -9.766731 4A -9.703277 5A -0.728628 6A -0.648701 7A -0.461506 8A -0.249095 9A -0.200782 10A -0.190952 11A -0.173251 12A -0.139291 13A -0.119851 14A -0.015534 15A 0.002745 16A 0.012406 Virtual: 17A 0.098522 18A 0.119855 19A 0.120862 20A 0.145113 21A 0.177199 22A 0.182235 23A 0.188198 24A 0.193204 25A 0.198235 26A 0.199298 27A 0.205673 28A 0.244729 29A 0.246156 30A 0.253207 31A 0.282723 32A 0.286582 33A 0.288261 34A 0.307422 35A 0.318861 36A 0.336091 37A 0.340399 38A 0.349514 39A 0.362610 40A 0.383656 41A 0.391255 42A 0.396053 43A 0.406039 44A 0.421617 45A 0.431741 46A 0.436780 47A 0.444865 48A 0.449935 49A 0.463488 50A 0.477781 51A 0.500013 52A 0.505020 53A 0.510445 54A 0.539960 55A 0.552243 56A 0.567571 57A 0.569718 58A 0.595865 59A 0.601756 60A 0.628690 61A 0.649485 62A 0.658476 63A 0.728745 64A 0.731599 65A 0.745494 66A 0.763434 67A 0.777117 68A 0.799120 69A 0.810010 70A 0.821289 71A 0.839589 72A 0.846113 73A 0.868197 74A 0.876191 75A 0.892576 76A 0.896876 77A 0.910268 78A 0.923170 79A 0.938352 80A 0.940585 81A 0.960487 82A 0.977735 83A 0.983686 84A 1.005960 85A 1.029263 86A 1.041115 87A 1.045076 88A 1.062937 89A 1.073958 90A 1.095316 91A 1.104566 92A 1.115837 93A 1.130742 94A 1.152632 95A 1.186417 96A 1.221233 97A 1.230986 98A 1.246894 99A 1.255509 100A 1.263091 101A 1.291050 102A 1.332580 103A 1.378405 104A 1.384956 105A 1.390979 106A 1.410367 107A 1.442697 108A 1.459069 109A 1.492663 110A 1.497469 111A 1.520458 112A 1.549485 113A 1.566583 114A 1.580038 115A 1.584343 116A 1.607050 117A 1.629107 118A 1.655320 119A 1.679308 120A 1.695118 121A 1.744776 122A 1.747321 123A 1.767561 124A 1.793820 125A 1.815456 126A 1.853920 127A 1.888742 128A 1.915720 129A 1.939942 130A 1.987779 131A 2.024690 132A 2.050372 133A 2.106653 134A 2.109867 135A 2.143169 136A 2.180881 137A 2.192875 138A 2.219305 139A 2.269542 140A 2.326247 141A 2.329511 142A 2.343908 143A 2.388665 144A 2.408411 145A 2.429827 146A 2.438051 147A 2.478962 148A 2.493221 149A 2.568756 150A 2.594343 151A 2.622742 152A 2.632718 153A 2.639287 154A 2.700265 155A 2.769216 156A 2.816511 157A 2.818435 158A 2.842314 159A 2.866613 160A 2.896222 161A 2.962519 162A 2.982912 163A 3.106604 164A 3.200190 165A 3.214359 166A 3.239679 167A 3.293595 168A 3.309216 169A 3.337448 170A 3.372355 171A 3.398654 172A 3.425940 173A 3.446636 174A 3.527991 175A 3.534884 176A 3.595579 177A 3.621772 178A 3.653753 179A 3.688870 180A 3.723501 181A 3.726634 182A 3.804298 183A 3.818275 184A 3.853869 185A 3.865377 186A 3.878536 187A 3.903716 188A 3.932766 189A 4.015410 190A 4.037584 191A 4.077484 192A 4.106115 193A 4.162226 194A 4.237240 195A 4.265970 196A 4.298466 197A 4.341363 198A 4.393481 199A 4.468243 200A 4.511040 201A 4.535177 202A 4.561497 203A 4.577037 204A 4.681169 205A 4.697539 206A 4.740563 207A 4.762681 208A 4.886368 209A 4.899985 210A 4.930359 211A 5.030385 212A 5.060288 213A 5.117195 214A 5.281936 215A 5.309134 216A 5.362308 217A 5.386268 218A 5.490579 219A 5.671879 220A 5.766023 221A 5.802001 222A 5.827040 223A 5.964326 224A 6.291873 225A 6.303660 226A 6.318824 227A 6.344456 228A 6.396343 229A 6.411426 230A 6.512564 231A 6.532917 232A 6.550716 233A 6.637789 234A 6.683943 235A 6.748375 236A 6.807573 237A 6.848460 238A 6.891988 239A 6.905090 240A 6.930735 241A 7.082754 242A 7.133396 243A 7.182622 244A 7.234148 245A 7.257206 246A 7.367735 247A 7.406709 248A 7.477785 249A 7.551837 250A 13.411030 251A 13.992984 252A 15.728565 253A 17.292267 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714672848004 => Energetics <= Nuclear Repulsion Energy = 110.9867375567751537 One-Electron Energy = -539.1895116399068684 Two-Electron Energy = 228.8944018419069266 DFT Exchange-Correlation Energy = -29.0551234172552597 Empirical Dispersion Energy = -0.0036510700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671467284800372 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5923 Y: -2.2500 Z: -4.5675 Electronic Dipole Moment: [e a0] X: -0.4643 Y: 1.7274 Z: 3.5472 Dipole Moment: [e a0] X: 0.1279 Y: -0.5226 Z: -1.0204 Total: 1.1536 Dipole Moment: [D] X: 0.3252 Y: -1.3283 Z: -2.5936 Total: 2.9320 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:00 2022 Module time: user time = 101.17 seconds = 1.69 minutes system time = 1.03 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 2878.40 seconds = 47.97 minutes system time = 32.85 seconds = 0.55 minutes total time = 269 seconds = 4.48 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:13:00 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014579442372 0.048083783826 0.112262533655 12.000000000000 H 0.153907292398 0.121584081778 -2.064525670390 1.007825032230 H -0.654292488667 -1.361253666648 -1.482152304806 1.007825032230 H 1.132937067941 -1.163506550506 -1.331588666368 1.007825032230 Nuclear repulsion = 110.986737556775154 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152725 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000109048846 0.000099351805 0.000139035374 2 -0.000307535225 -0.000034237540 0.000110556117 3 0.000835085272 0.000019876782 0.000118506850 4 0.000371205923 -0.000077434225 -0.000292242657 5 -0.000085170619 0.000044231206 -0.000020123690 6 -0.000300592479 -0.000366306766 -0.000227902762 7 -0.000615904661 0.000253072507 0.000130448497 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:04 2022 Module time: user time = 30.28 seconds = 0.50 minutes system time = 0.35 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2909.27 seconds = 48.49 minutes system time = 33.22 seconds = 0.55 minutes total time = 273 seconds = 4.55 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 22 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.047931934920 0.112143732217 12.000000000000 H 0.154609528221 0.121716391500 -2.065064127699 1.007825032230 H -0.654071273923 -1.359527788868 -1.479310386675 1.007825032230 H 1.133661444391 -1.163556699105 -1.332477578823 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32994 C = 0.18160 [cm^-1] Rotational constants: A = 11256.72388 B = 9891.30665 C = 5444.24288 [MHz] Nuclear repulsion = 110.990531396742469 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1211 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.081 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6454046006E-05. Reciprocal condition number of the overlap matrix is 3.0466549906E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60610243545918 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77005536867102 -1.63953e-01 4.55610e-03 DIIS @DF-RKS iter 2: -218.74226761852015 9.02779e+00 1.21196e-02 DIIS @DF-RKS iter 3: -227.96987436583163 -9.22761e+00 3.50370e-03 DIIS @DF-RKS iter 4: -228.32617388879120 -3.56300e-01 9.10799e-04 DIIS @DF-RKS iter 5: -228.35768111237834 -3.15072e-02 5.87277e-04 DIIS @DF-RKS iter 6: -228.36530086003984 -7.61975e-03 2.71537e-04 DIIS @DF-RKS iter 7: -228.36711484631979 -1.81399e-03 3.31242e-05 DIIS @DF-RKS iter 8: -228.36710215982265 1.26865e-05 4.30783e-05 DIIS @DF-RKS iter 9: -228.36714691646580 -4.47566e-05 4.35872e-06 DIIS @DF-RKS iter 10: -228.36714740392696 -4.87461e-07 7.13775e-07 DIIS @DF-RKS iter 11: -228.36714741979841 -1.58714e-08 1.77376e-07 DIIS @DF-RKS iter 12: -228.36714742080045 -1.00204e-09 3.20375e-08 DIIS @DF-RKS iter 13: -228.36714742083348 -3.30260e-11 6.03041e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019676 ; deviation = 1.968e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497803 2A -18.496889 3A -9.766702 4A -9.703218 5A -0.728583 6A -0.648643 7A -0.461572 8A -0.249064 9A -0.200678 10A -0.191233 11A -0.173213 12A -0.139299 13A -0.119786 14A -0.015504 15A 0.002761 16A 0.012438 Virtual: 17A 0.098525 18A 0.119855 19A 0.120859 20A 0.145108 21A 0.177204 22A 0.182243 23A 0.188203 24A 0.193208 25A 0.198216 26A 0.199273 27A 0.205624 28A 0.244726 29A 0.246258 30A 0.253211 31A 0.282728 32A 0.286582 33A 0.288258 34A 0.307430 35A 0.318876 36A 0.336076 37A 0.340409 38A 0.349595 39A 0.362684 40A 0.383634 41A 0.391291 42A 0.396035 43A 0.406054 44A 0.421603 45A 0.431748 46A 0.436902 47A 0.444858 48A 0.449927 49A 0.463627 50A 0.477807 51A 0.500054 52A 0.505117 53A 0.510401 54A 0.539867 55A 0.552147 56A 0.567640 57A 0.569688 58A 0.595862 59A 0.601793 60A 0.628654 61A 0.649444 62A 0.658480 63A 0.728766 64A 0.731568 65A 0.745601 66A 0.763389 67A 0.777217 68A 0.799269 69A 0.809940 70A 0.821254 71A 0.839688 72A 0.846122 73A 0.868235 74A 0.876209 75A 0.892600 76A 0.896800 77A 0.910488 78A 0.923041 79A 0.938412 80A 0.940395 81A 0.960332 82A 0.977710 83A 0.983750 84A 1.005866 85A 1.029310 86A 1.041092 87A 1.045244 88A 1.062952 89A 1.073973 90A 1.095175 91A 1.104605 92A 1.115757 93A 1.130884 94A 1.152886 95A 1.186323 96A 1.221433 97A 1.231106 98A 1.246627 99A 1.255678 100A 1.263371 101A 1.291007 102A 1.332716 103A 1.378584 104A 1.385197 105A 1.391002 106A 1.410392 107A 1.442791 108A 1.458993 109A 1.492737 110A 1.497466 111A 1.520760 112A 1.549626 113A 1.566600 114A 1.579914 115A 1.584490 116A 1.607165 117A 1.628993 118A 1.655115 119A 1.679211 120A 1.694895 121A 1.744803 122A 1.747293 123A 1.767409 124A 1.794257 125A 1.815728 126A 1.853962 127A 1.888668 128A 1.916079 129A 1.940480 130A 1.987605 131A 2.024902 132A 2.050480 133A 2.106875 134A 2.109938 135A 2.142904 136A 2.181200 137A 2.192893 138A 2.219301 139A 2.269456 140A 2.326161 141A 2.329533 142A 2.343788 143A 2.388858 144A 2.408369 145A 2.429771 146A 2.438332 147A 2.478899 148A 2.493278 149A 2.569036 150A 2.594476 151A 2.622734 152A 2.632618 153A 2.638965 154A 2.700441 155A 2.769179 156A 2.816402 157A 2.818415 158A 2.842648 159A 2.866699 160A 2.896720 161A 2.962059 162A 2.982843 163A 3.106617 164A 3.200314 165A 3.214169 166A 3.240184 167A 3.293435 168A 3.308825 169A 3.337386 170A 3.372416 171A 3.398582 172A 3.425899 173A 3.446472 174A 3.528215 175A 3.534862 176A 3.596405 177A 3.621766 178A 3.653430 179A 3.689482 180A 3.723793 181A 3.727115 182A 3.804534 183A 3.818846 184A 3.853772 185A 3.865273 186A 3.878551 187A 3.903265 188A 3.932436 189A 4.015715 190A 4.037813 191A 4.077371 192A 4.106752 193A 4.162974 194A 4.237226 195A 4.266252 196A 4.298616 197A 4.341880 198A 4.392449 199A 4.468133 200A 4.512064 201A 4.535868 202A 4.561479 203A 4.577371 204A 4.681405 205A 4.698088 206A 4.740160 207A 4.762666 208A 4.886743 209A 4.900588 210A 4.930233 211A 5.030264 212A 5.061901 213A 5.117065 214A 5.283367 215A 5.309072 216A 5.362498 217A 5.387016 218A 5.491001 219A 5.672349 220A 5.766169 221A 5.801461 222A 5.828728 223A 5.964589 224A 6.291901 225A 6.303707 226A 6.318875 227A 6.344357 228A 6.395857 229A 6.411589 230A 6.512599 231A 6.532904 232A 6.550701 233A 6.637837 234A 6.684018 235A 6.748348 236A 6.807518 237A 6.848518 238A 6.891989 239A 6.905204 240A 6.930740 241A 7.082829 242A 7.133253 243A 7.182646 244A 7.234107 245A 7.257186 246A 7.367915 247A 7.406872 248A 7.477686 249A 7.551940 250A 13.410697 251A 13.991788 252A 15.730310 253A 17.295437 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714742083348 => Energetics <= Nuclear Repulsion Energy = 110.9905313967424689 One-Electron Energy = -539.1973599848188314 Two-Electron Energy = 228.8986502583147740 DFT Exchange-Correlation Energy = -29.0553177710719019 Empirical Dispersion Energy = -0.0036513200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671474208334757 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2483 Z: -4.5662 Electronic Dipole Moment: [e a0] X: -0.4671 Y: 1.7249 Z: 3.5452 Dipole Moment: [e a0] X: 0.1267 Y: -0.5234 Z: -1.0210 Total: 1.1543 Dipole Moment: [D] X: 0.3221 Y: -1.3305 Z: -2.5951 Total: 2.9340 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:12 2022 Module time: user time = 100.70 seconds = 1.68 minutes system time = 1.04 seconds = 0.02 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 3010.14 seconds = 50.17 minutes system time = 34.27 seconds = 0.57 minutes total time = 281 seconds = 4.68 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:13:12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.047931934920 0.112143732217 12.000000000000 H 0.154609528221 0.121716391500 -2.065064127699 1.007825032230 H -0.654071273923 -1.359527788868 -1.479310386675 1.007825032230 H 1.133661444391 -1.163556699105 -1.332477578823 1.007825032230 Nuclear repulsion = 110.990531396742469 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1211 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000260003179 0.000167452732 0.000154042817 2 -0.000226395451 0.000023184922 0.000139319637 3 -0.000168003211 -0.000636083520 0.000063584441 4 -0.000078963161 -0.000334216993 -0.000370913025 5 0.000036037850 0.000235843204 -0.000228945615 6 0.000385651225 0.000349573655 0.000178753498 7 -0.000203033785 0.000132629971 0.000022237008 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:16 2022 Module time: user time = 30.19 seconds = 0.50 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3040.91 seconds = 50.68 minutes system time = 34.65 seconds = 0.58 minutes total time = 285 seconds = 4.75 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 23 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048306542492 0.112531357883 12.000000000000 H 0.154311549405 0.121260591803 -2.064393691197 1.007825032230 H -0.653816270387 -1.361901190818 -1.482743486862 1.007825032230 H 1.133704419671 -1.165187885633 -1.334330307537 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32979 C = 0.18155 [cm^-1] Rotational constants: A = 11256.72109 B = 9886.75762 C = 5442.82966 [MHz] Nuclear repulsion = 110.978182914332834 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.076 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6626041865E-05. Reciprocal condition number of the overlap matrix is 3.0619286031E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60584025496328 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77006779951003 -1.64228e-01 4.55581e-03 DIIS @DF-RKS iter 2: -218.73947781217058 9.03059e+00 1.21200e-02 DIIS @DF-RKS iter 3: -227.97032994930137 -9.23085e+00 3.50119e-03 DIIS @DF-RKS iter 4: -228.32610102400622 -3.55771e-01 9.11897e-04 DIIS @DF-RKS iter 5: -228.35767495758932 -3.15739e-02 5.87312e-04 DIIS @DF-RKS iter 6: -228.36530067943323 -7.62572e-03 2.71488e-04 DIIS @DF-RKS iter 7: -228.36711834139646 -1.81766e-03 3.03462e-05 DIIS @DF-RKS iter 8: -228.36710970633115 8.63507e-06 3.89181e-05 DIIS @DF-RKS iter 9: -228.36714602863313 -3.63223e-05 4.88202e-06 DIIS @DF-RKS iter 10: -228.36714663175593 -6.03123e-07 7.10685e-07 DIIS @DF-RKS iter 11: -228.36714664747495 -1.57190e-08 1.77299e-07 DIIS @DF-RKS iter 12: -228.36714664847739 -1.00243e-09 3.21870e-08 DIIS @DF-RKS iter 13: -228.36714664851044 -3.30544e-11 6.06472e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000018848 ; deviation = 1.885e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497829 2A -18.497000 3A -9.766787 4A -9.703412 5A -0.728724 6A -0.648825 7A -0.461346 8A -0.249165 9A -0.200661 10A -0.190699 11A -0.173337 12A -0.139328 13A -0.119918 14A -0.015594 15A 0.002719 16A 0.012328 Virtual: 17A 0.098508 18A 0.119852 19A 0.120861 20A 0.145123 21A 0.177189 22A 0.182225 23A 0.188190 24A 0.193206 25A 0.198250 26A 0.199312 27A 0.205658 28A 0.244713 29A 0.246120 30A 0.253179 31A 0.282735 32A 0.286516 33A 0.288259 34A 0.307425 35A 0.318855 36A 0.336084 37A 0.340393 38A 0.349336 39A 0.362501 40A 0.383629 41A 0.391256 42A 0.396030 43A 0.406014 44A 0.421596 45A 0.431702 46A 0.436726 47A 0.444720 48A 0.449789 49A 0.463507 50A 0.477761 51A 0.499917 52A 0.505032 53A 0.510422 54A 0.540007 55A 0.552561 56A 0.567294 57A 0.569655 58A 0.595843 59A 0.601709 60A 0.628754 61A 0.649592 62A 0.658557 63A 0.728765 64A 0.731604 65A 0.745327 66A 0.763368 67A 0.776871 68A 0.799098 69A 0.810198 70A 0.821211 71A 0.839400 72A 0.845986 73A 0.868216 74A 0.876137 75A 0.892545 76A 0.896880 77A 0.910056 78A 0.923210 79A 0.938268 80A 0.940675 81A 0.960896 82A 0.977686 83A 0.983716 84A 1.005830 85A 1.029225 86A 1.041168 87A 1.045004 88A 1.062823 89A 1.073945 90A 1.095468 91A 1.104375 92A 1.115558 93A 1.130362 94A 1.152508 95A 1.186303 96A 1.221220 97A 1.230957 98A 1.246824 99A 1.255325 100A 1.263239 101A 1.290752 102A 1.332416 103A 1.378453 104A 1.384589 105A 1.390942 106A 1.410203 107A 1.442669 108A 1.458799 109A 1.492575 110A 1.497210 111A 1.519998 112A 1.549530 113A 1.566534 114A 1.580008 115A 1.584316 116A 1.606802 117A 1.628999 118A 1.655237 119A 1.679415 120A 1.695364 121A 1.744715 122A 1.746915 123A 1.767558 124A 1.793407 125A 1.815487 126A 1.853941 127A 1.888601 128A 1.915908 129A 1.939890 130A 1.987137 131A 2.024550 132A 2.049752 133A 2.106262 134A 2.109751 135A 2.142952 136A 2.180600 137A 2.192841 138A 2.219310 139A 2.269691 140A 2.326583 141A 2.329372 142A 2.343926 143A 2.388141 144A 2.408108 145A 2.429963 146A 2.437837 147A 2.479057 148A 2.493046 149A 2.568565 150A 2.594328 151A 2.622878 152A 2.632748 153A 2.639203 154A 2.700744 155A 2.769165 156A 2.816730 157A 2.818691 158A 2.841966 159A 2.866393 160A 2.895925 161A 2.962077 162A 2.982518 163A 3.106522 164A 3.200123 165A 3.213896 166A 3.239756 167A 3.293513 168A 3.309757 169A 3.337560 170A 3.372469 171A 3.398912 172A 3.425833 173A 3.446667 174A 3.527813 175A 3.534730 176A 3.594671 177A 3.620819 178A 3.653377 179A 3.688758 180A 3.723395 181A 3.725921 182A 3.804095 183A 3.817790 184A 3.854169 185A 3.865453 186A 3.878399 187A 3.903659 188A 3.932647 189A 4.015283 190A 4.036895 191A 4.076783 192A 4.105922 193A 4.161843 194A 4.236794 195A 4.265699 196A 4.298049 197A 4.341194 198A 4.392803 199A 4.468250 200A 4.509800 201A 4.535240 202A 4.561076 203A 4.575689 204A 4.681010 205A 4.697270 206A 4.740226 207A 4.762463 208A 4.885167 209A 4.899711 210A 4.929656 211A 5.028887 212A 5.059121 213A 5.116201 214A 5.279223 215A 5.308720 216A 5.359828 217A 5.386220 218A 5.490655 219A 5.669336 220A 5.765091 221A 5.800953 222A 5.826656 223A 5.964066 224A 6.291643 225A 6.303635 226A 6.318683 227A 6.344416 228A 6.396423 229A 6.411913 230A 6.512514 231A 6.532871 232A 6.550756 233A 6.637761 234A 6.683870 235A 6.748465 236A 6.807604 237A 6.848305 238A 6.892043 239A 6.905170 240A 6.930682 241A 7.082782 242A 7.133737 243A 7.182534 244A 7.234154 245A 7.257185 246A 7.367433 247A 7.406627 248A 7.478153 249A 7.551612 250A 13.414356 251A 13.995534 252A 15.721429 253A 17.285208 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714664851044 => Energetics <= Nuclear Repulsion Energy = 110.9781829143328338 One-Electron Energy = -539.1719310292669434 Two-Electron Energy = 228.8849281298991798 DFT Exchange-Correlation Energy = -29.0546762034755091 Empirical Dispersion Energy = -0.0036504600000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671466485104418 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2525 Z: -4.5705 Electronic Dipole Moment: [e a0] X: -0.4667 Y: 1.7306 Z: 3.5512 Dipole Moment: [e a0] X: 0.1272 Y: -0.5219 Z: -1.0193 Total: 1.1522 Dipole Moment: [D] X: 0.3232 Y: -1.3264 Z: -2.5909 Total: 2.9285 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:25 2022 Module time: user time = 101.10 seconds = 1.69 minutes system time = 1.08 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3142.19 seconds = 52.37 minutes system time = 35.74 seconds = 0.60 minutes total time = 294 seconds = 4.90 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:13:25 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048306542492 0.112531357883 12.000000000000 H 0.154311549405 0.121260591803 -2.064393691197 1.007825032230 H -0.653816270387 -1.361901190818 -1.482743486862 1.007825032230 H 1.133704419671 -1.165187885633 -1.334330307537 1.007825032230 Nuclear repulsion = 110.978182914332848 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152721 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000098694787 0.000018094640 0.000073200883 2 -0.000148549367 -0.000064085294 0.000043117629 3 0.000135573815 0.000700619311 0.000205952919 4 0.000074901770 0.000163840220 -0.000065240652 5 -0.000011674459 -0.000114338855 0.000115625208 6 -0.000271923480 -0.000501928351 -0.000274506233 7 0.000128928880 -0.000262861305 -0.000139946430 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:28 2022 Module time: user time = 30.15 seconds = 0.50 minutes system time = 0.42 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3172.91 seconds = 52.88 minutes system time = 36.19 seconds = 0.60 minutes total time = 297 seconds = 4.95 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 24 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112105518995 12.000000000000 H 0.154279225462 0.122143820649 -2.062405025540 1.007825032230 H -0.653882357989 -1.360936298405 -1.480594213051 1.007825032230 H 1.133802831217 -1.164805812804 -1.333397856317 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32993 C = 0.18160 [cm^-1] Rotational constants: A = 11256.77693 B = 9890.90491 C = 5444.09140 [MHz] Nuclear repulsion = 110.989398509735963 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152713 Total Blocks = 1211 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.080 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6467515954E-05. Reciprocal condition number of the overlap matrix is 3.0478596237E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60608104332579 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77005961898678 -1.63979e-01 4.55606e-03 DIIS @DF-RKS iter 2: -218.74261472080030 9.02744e+00 1.21192e-02 DIIS @DF-RKS iter 3: -227.97001910313514 -9.22740e+00 3.50318e-03 DIIS @DF-RKS iter 4: -228.32614760433827 -3.56129e-01 9.11161e-04 DIIS @DF-RKS iter 5: -228.35766668543914 -3.15191e-02 5.87697e-04 DIIS @DF-RKS iter 6: -228.36530210980558 -7.63542e-03 2.71403e-04 DIIS @DF-RKS iter 7: -228.36711672213201 -1.81461e-03 3.16180e-05 DIIS @DF-RKS iter 8: -228.36710584080353 1.08813e-05 4.10396e-05 DIIS @DF-RKS iter 9: -228.36714636163444 -4.05208e-05 4.60106e-06 DIIS @DF-RKS iter 10: -228.36714690094317 -5.39309e-07 7.14019e-07 DIIS @DF-RKS iter 11: -228.36714691683295 -1.58898e-08 1.77308e-07 DIIS @DF-RKS iter 12: -228.36714691783536 -1.00241e-09 3.20280e-08 DIIS @DF-RKS iter 13: -228.36714691786833 -3.29692e-11 6.02323e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000016306 ; deviation = 1.631e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497792 2A -18.496921 3A -9.766717 4A -9.703236 5A -0.728600 6A -0.648663 7A -0.461560 8A -0.249074 9A -0.200894 10A -0.190947 11A -0.173228 12A -0.139265 13A -0.119851 14A -0.015515 15A 0.002756 16A 0.012426 Virtual: 17A 0.098528 18A 0.119857 19A 0.120864 20A 0.145111 21A 0.177199 22A 0.182238 23A 0.188193 24A 0.193248 25A 0.198244 26A 0.199285 27A 0.205671 28A 0.244733 29A 0.246168 30A 0.253172 31A 0.282758 32A 0.286550 33A 0.288264 34A 0.307427 35A 0.318872 36A 0.336109 37A 0.340391 38A 0.349577 39A 0.362661 40A 0.383668 41A 0.391260 42A 0.395999 43A 0.406032 44A 0.421623 45A 0.431770 46A 0.436817 47A 0.444785 48A 0.449842 49A 0.463700 50A 0.477803 51A 0.500063 52A 0.505076 53A 0.510443 54A 0.539950 55A 0.552144 56A 0.567508 57A 0.569778 58A 0.595858 59A 0.601779 60A 0.628721 61A 0.649451 62A 0.658482 63A 0.728746 64A 0.731582 65A 0.745480 66A 0.763709 67A 0.777067 68A 0.799200 69A 0.810042 70A 0.821269 71A 0.839570 72A 0.846072 73A 0.868204 74A 0.876206 75A 0.892632 76A 0.896870 77A 0.910265 78A 0.923189 79A 0.938314 80A 0.940477 81A 0.960671 82A 0.977637 83A 0.983683 84A 1.005976 85A 1.029344 86A 1.041261 87A 1.045094 88A 1.062931 89A 1.074146 90A 1.095165 91A 1.104424 92A 1.115748 93A 1.130678 94A 1.152762 95A 1.186312 96A 1.221401 97A 1.231150 98A 1.246776 99A 1.255677 100A 1.263271 101A 1.291068 102A 1.332740 103A 1.378552 104A 1.384906 105A 1.391132 106A 1.410272 107A 1.442723 108A 1.458941 109A 1.492733 110A 1.497385 111A 1.520557 112A 1.549591 113A 1.566538 114A 1.580049 115A 1.584463 116A 1.606887 117A 1.629335 118A 1.655167 119A 1.679595 120A 1.694832 121A 1.744788 122A 1.747118 123A 1.767825 124A 1.793733 125A 1.815838 126A 1.853940 127A 1.888950 128A 1.915929 129A 1.940328 130A 1.987295 131A 2.025161 132A 2.050189 133A 2.106654 134A 2.110122 135A 2.143027 136A 2.180872 137A 2.192700 138A 2.219383 139A 2.269339 140A 2.326260 141A 2.329399 142A 2.343812 143A 2.388581 144A 2.408230 145A 2.429879 146A 2.438131 147A 2.478895 148A 2.493224 149A 2.569007 150A 2.594366 151A 2.622875 152A 2.632749 153A 2.639072 154A 2.700413 155A 2.769339 156A 2.816571 157A 2.818611 158A 2.842356 159A 2.866603 160A 2.896619 161A 2.962441 162A 2.982882 163A 3.106599 164A 3.200004 165A 3.214194 166A 3.240033 167A 3.293553 168A 3.309303 169A 3.337578 170A 3.372304 171A 3.398717 172A 3.425853 173A 3.447026 174A 3.528418 175A 3.535106 176A 3.595094 177A 3.621181 178A 3.653484 179A 3.689416 180A 3.723964 181A 3.726464 182A 3.804163 183A 3.818188 184A 3.854464 185A 3.865540 186A 3.878517 187A 3.903616 188A 3.932639 189A 4.015700 190A 4.037701 191A 4.077220 192A 4.106338 193A 4.162738 194A 4.237347 195A 4.266633 196A 4.298271 197A 4.341154 198A 4.394287 199A 4.468117 200A 4.510741 201A 4.536388 202A 4.561899 203A 4.576586 204A 4.681202 205A 4.697873 206A 4.740396 207A 4.762689 208A 4.886241 209A 4.900605 210A 4.930498 211A 5.030440 212A 5.060673 213A 5.117673 214A 5.283541 215A 5.309995 216A 5.360709 217A 5.387544 218A 5.490439 219A 5.673005 220A 5.766739 221A 5.801585 222A 5.827346 223A 5.964309 224A 6.291821 225A 6.303650 226A 6.318815 227A 6.344424 228A 6.396094 229A 6.411788 230A 6.512613 231A 6.532928 232A 6.550736 233A 6.637746 234A 6.683979 235A 6.748351 236A 6.807565 237A 6.848461 238A 6.891943 239A 6.905205 240A 6.930748 241A 7.082789 242A 7.133275 243A 7.182573 244A 7.234135 245A 7.257195 246A 7.367747 247A 7.406803 248A 7.477627 249A 7.551855 250A 13.410930 251A 13.991432 252A 15.730405 253A 17.293388 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714691786833 => Energetics <= Nuclear Repulsion Energy = 110.9893985097359632 One-Electron Energy = -539.1949442913297617 Two-Electron Energy = 228.8973122886521594 DFT Exchange-Correlation Energy = -29.0552621549266910 Empirical Dispersion Energy = -0.0036512700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671469178683253 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5658 Electronic Dipole Moment: [e a0] X: -0.4669 Y: 1.7277 Z: 3.5450 Dipole Moment: [e a0] X: 0.1269 Y: -0.5227 Z: -1.0208 Total: 1.1539 Dipole Moment: [D] X: 0.3227 Y: -1.3286 Z: -2.5947 Total: 2.9329 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:37 2022 Module time: user time = 100.95 seconds = 1.68 minutes system time = 1.06 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3274.03 seconds = 54.57 minutes system time = 37.26 seconds = 0.62 minutes total time = 306 seconds = 5.10 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:13:37 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112105518995 12.000000000000 H 0.154279225462 0.122143820649 -2.062405025540 1.007825032230 H -0.653882357989 -1.360936298405 -1.480594213051 1.007825032230 H 1.133802831217 -1.164805812804 -1.333397856317 1.007825032230 Nuclear repulsion = 110.989398509735963 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152713 Total Blocks = 1211 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000234087965 0.000102761944 0.000183185100 2 -0.000243092949 -0.000040182838 0.000163699066 3 -0.000152074806 0.000537007176 -0.000406235480 4 -0.000013862526 -0.000020143785 -0.000498433134 5 0.000008048042 -0.000290662745 0.000555644936 6 0.000063382158 -0.000142523778 0.000007889728 7 0.000108876664 -0.000206903465 -0.000048089198 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:40 2022 Module time: user time = 30.14 seconds = 0.50 minutes system time = 0.44 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3304.75 seconds = 55.08 minutes system time = 37.72 seconds = 0.63 minutes total time = 309 seconds = 5.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 25 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112569571105 12.000000000000 H 0.154641852164 0.120833162655 -2.067052793357 1.007825032230 H -0.654005186321 -1.360492681281 -1.481459660486 1.007825032230 H 1.133563032845 -1.163938771934 -1.333410030044 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32980 C = 0.18156 [cm^-1] Rotational constants: A = 11256.66748 B = 9887.15940 C = 5442.98109 [MHz] Nuclear repulsion = 110.979315787582593 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152725 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.084 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6612636567E-05. Reciprocal condition number of the overlap matrix is 3.0607288079E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60586136172603 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77006288276320 -1.64202e-01 4.55585e-03 DIIS @DF-RKS iter 2: -218.73912792601092 9.03093e+00 1.21204e-02 DIIS @DF-RKS iter 3: -227.97018431449325 -9.23106e+00 3.50171e-03 DIIS @DF-RKS iter 4: -228.32612730622395 -3.55943e-01 9.11533e-04 DIIS @DF-RKS iter 5: -228.35768926539208 -3.15620e-02 5.86888e-04 DIIS @DF-RKS iter 6: -228.36529932318075 -7.61006e-03 2.71614e-04 DIIS @DF-RKS iter 7: -228.36711645413845 -1.81713e-03 3.17895e-05 DIIS @DF-RKS iter 8: -228.36710547328184 1.09809e-05 4.12393e-05 DIIS @DF-RKS iter 9: -228.36714639574711 -4.09225e-05 4.58974e-06 DIIS @DF-RKS iter 10: -228.36714693269951 -5.36952e-07 7.10443e-07 DIIS @DF-RKS iter 11: -228.36714694840035 -1.57008e-08 1.77365e-07 DIIS @DF-RKS iter 12: -228.36714694940247 -1.00212e-09 3.21966e-08 DIIS @DF-RKS iter 13: -228.36714694943635 -3.38787e-11 6.07185e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000022229 ; deviation = 2.223e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497840 2A -18.496967 3A -9.766772 4A -9.703395 5A -0.728707 6A -0.648805 7A -0.461357 8A -0.249155 9A -0.200446 10A -0.190983 11A -0.173323 12A -0.139362 13A -0.119853 14A -0.015582 15A 0.002724 16A 0.012339 Virtual: 17A 0.098505 18A 0.119850 19A 0.120856 20A 0.145120 21A 0.177194 22A 0.182230 23A 0.188199 24A 0.193165 25A 0.198223 26A 0.199300 27A 0.205611 28A 0.244706 29A 0.246210 30A 0.253218 31A 0.282705 32A 0.286548 33A 0.288253 34A 0.307428 35A 0.318859 36A 0.336052 37A 0.340411 38A 0.349353 39A 0.362525 40A 0.383595 41A 0.391288 42A 0.396066 43A 0.406035 44A 0.421575 45A 0.431680 46A 0.436811 47A 0.444793 48A 0.449873 49A 0.463434 50A 0.477765 51A 0.499908 52A 0.505073 53A 0.510380 54A 0.539923 55A 0.552565 56A 0.567425 57A 0.569565 58A 0.595847 59A 0.601724 60A 0.628687 61A 0.649584 62A 0.658553 63A 0.728785 64A 0.731589 65A 0.745447 66A 0.763048 67A 0.777021 68A 0.799168 69A 0.810096 70A 0.821195 71A 0.839518 72A 0.846034 73A 0.868248 74A 0.876140 75A 0.892512 76A 0.896811 77A 0.910279 78A 0.923063 79A 0.938366 80A 0.940592 81A 0.960559 82A 0.977758 83A 0.983783 84A 1.005720 85A 1.029187 86A 1.040999 87A 1.045156 88A 1.062842 89A 1.073775 90A 1.095478 91A 1.104556 92A 1.115567 93A 1.130567 94A 1.152633 95A 1.186314 96A 1.221251 97A 1.230912 98A 1.246676 99A 1.255332 100A 1.263333 101A 1.290690 102A 1.332394 103A 1.378484 104A 1.384870 105A 1.390819 106A 1.410323 107A 1.442735 108A 1.458850 109A 1.492577 110A 1.497292 111A 1.520204 112A 1.549563 113A 1.566594 114A 1.579872 115A 1.584342 116A 1.607079 117A 1.628659 118A 1.655185 119A 1.679031 120A 1.695432 121A 1.744754 122A 1.747059 123A 1.767145 124A 1.793932 125A 1.815377 126A 1.853963 127A 1.888318 128A 1.916057 129A 1.940038 130A 1.987445 131A 2.024293 132A 2.050038 133A 2.106483 134A 2.109566 135A 2.142832 136A 2.180924 137A 2.193037 138A 2.219225 139A 2.269808 140A 2.326496 141A 2.329502 142A 2.343902 143A 2.388415 144A 2.408247 145A 2.429858 146A 2.438037 147A 2.479061 148A 2.493100 149A 2.568595 150A 2.594437 151A 2.622746 152A 2.632622 153A 2.639086 154A 2.700774 155A 2.769002 156A 2.816558 157A 2.818496 158A 2.842255 159A 2.866489 160A 2.896033 161A 2.961696 162A 2.982476 163A 3.106541 164A 3.200430 165A 3.213872 166A 3.239909 167A 3.293401 168A 3.309274 169A 3.337365 170A 3.372585 171A 3.398775 172A 3.425877 173A 3.446117 174A 3.527601 175A 3.534486 176A 3.595995 177A 3.621400 178A 3.653318 179A 3.688819 180A 3.723221 181A 3.726573 182A 3.804467 183A 3.818454 184A 3.853467 185A 3.865190 186A 3.878437 187A 3.903306 188A 3.932441 189A 4.015298 190A 4.037007 191A 4.076939 192A 4.106331 193A 4.162073 194A 4.236673 195A 4.265331 196A 4.298379 197A 4.341917 198A 4.390966 199A 4.468275 200A 4.511123 201A 4.534717 202A 4.560684 203A 4.576450 204A 4.681217 205A 4.697476 206A 4.739977 207A 4.762452 208A 4.885660 209A 4.899699 210A 4.929397 211A 5.028706 212A 5.060353 213A 5.115595 214A 5.279078 215A 5.307781 216A 5.361703 217A 5.385591 218A 5.491214 219A 5.668682 220A 5.764555 221A 5.800816 222A 5.828024 223A 5.964343 224A 6.291723 225A 6.303691 226A 6.318744 227A 6.344353 228A 6.396184 229A 6.411713 230A 6.512502 231A 6.532846 232A 6.550720 233A 6.637852 234A 6.683909 235A 6.748462 236A 6.807558 237A 6.848361 238A 6.892089 239A 6.905170 240A 6.930673 241A 7.082824 242A 7.133712 243A 7.182606 244A 7.234126 245A 7.257177 246A 7.367600 247A 7.406693 248A 7.478209 249A 7.551697 250A 13.414123 251A 13.995891 252A 15.721318 253A 17.287269 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714694943635 => Energetics <= Nuclear Repulsion Energy = 110.9793157875825926 One-Electron Energy = -539.1743466338301687 Two-Electron Energy = 228.8862662851874461 DFT Exchange-Correlation Energy = -29.0547318783762378 Empirical Dispersion Energy = -0.0036505100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671469494363464 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5710 Electronic Dipole Moment: [e a0] X: -0.4669 Y: 1.7278 Z: 3.5515 Dipole Moment: [e a0] X: 0.1269 Y: -0.5226 Z: -1.0195 Total: 1.1526 Dipole Moment: [D] X: 0.3226 Y: -1.3283 Z: -2.5912 Total: 2.9297 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:49 2022 Module time: user time = 100.72 seconds = 1.68 minutes system time = 1.11 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3405.64 seconds = 56.76 minutes system time = 38.83 seconds = 0.65 minutes total time = 318 seconds = 5.30 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:13:49 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112569571105 12.000000000000 H 0.154641852164 0.120833162655 -2.067052793357 1.007825032230 H -0.654005186321 -1.360492681281 -1.481459660486 1.007825032230 H 1.133563032845 -1.163938771934 -1.333410030044 1.007825032230 Nuclear repulsion = 110.979315787582593 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152725 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000124704042 0.000082777924 0.000044119584 2 -0.000131739762 -0.000000755874 0.000018736329 3 0.000121867085 -0.000468247734 0.000673940462 4 0.000009749109 -0.000149586138 0.000061984096 5 0.000016335157 0.000408850021 -0.000667871484 6 0.000048030383 -0.000011241464 -0.000103060676 7 -0.000183046338 0.000076573685 -0.000069220703 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:13:53 2022 Module time: user time = 30.05 seconds = 0.50 minutes system time = 0.47 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3436.25 seconds = 57.27 minutes system time = 39.34 seconds = 0.66 minutes total time = 322 seconds = 5.37 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 26 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.152934034456 0.121485167066 -2.064931683394 1.007825032230 H -0.653263218308 -1.359539888327 -1.481484160058 1.007825032230 H 1.134528882541 -1.165543569299 -1.332743945945 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37548 B = 0.32985 C = 0.18158 [cm^-1] Rotational constants: A = 11256.59137 B = 9888.57998 C = 5443.64245 [MHz] Nuclear repulsion = 110.983358960406122 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1213 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.081 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6536387203E-05. Reciprocal condition number of the overlap matrix is 3.0540386637E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60593467296877 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77006558709263 -1.64131e-01 4.55589e-03 DIIS @DF-RKS iter 2: -218.74051146935398 9.02955e+00 1.21201e-02 DIIS @DF-RKS iter 3: -227.97025529700315 -9.22974e+00 3.50178e-03 DIIS @DF-RKS iter 4: -228.32613840320684 -3.55883e-01 9.11382e-04 DIIS @DF-RKS iter 5: -228.35767075251613 -3.15323e-02 5.87478e-04 DIIS @DF-RKS iter 6: -228.36529988926463 -7.62914e-03 2.71499e-04 DIIS @DF-RKS iter 7: -228.36711448405038 -1.81459e-03 3.24367e-05 DIIS @DF-RKS iter 8: -228.36710262565870 1.18584e-05 4.21623e-05 DIIS @DF-RKS iter 9: -228.36714545371865 -4.28281e-05 4.47159e-06 DIIS @DF-RKS iter 10: -228.36714596499488 -5.11276e-07 7.11651e-07 DIIS @DF-RKS iter 11: -228.36714598076537 -1.57705e-08 1.77311e-07 DIIS @DF-RKS iter 12: -228.36714598176707 -1.00169e-09 3.21641e-08 DIIS @DF-RKS iter 13: -228.36714598180072 -3.36513e-11 6.08070e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000020897 ; deviation = 2.090e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497828 2A -18.496935 3A -9.766746 4A -9.703343 5A -0.728655 6A -0.648735 7A -0.461441 8A -0.249112 9A -0.200694 10A -0.190930 11A -0.173276 12A -0.139306 13A -0.119863 14A -0.015550 15A 0.002740 16A 0.012383 Virtual: 17A 0.098514 18A 0.119846 19A 0.120864 20A 0.145114 21A 0.177192 22A 0.182236 23A 0.188192 24A 0.193186 25A 0.198226 26A 0.199296 27A 0.205628 28A 0.244713 29A 0.246231 30A 0.253164 31A 0.282765 32A 0.286536 33A 0.288255 34A 0.307394 35A 0.318856 36A 0.336076 37A 0.340397 38A 0.349419 39A 0.362628 40A 0.383583 41A 0.391300 42A 0.396018 43A 0.406046 44A 0.421573 45A 0.431737 46A 0.436859 47A 0.444815 48A 0.449782 49A 0.463566 50A 0.477753 51A 0.499986 52A 0.505014 53A 0.510470 54A 0.539901 55A 0.552355 56A 0.567460 57A 0.569652 58A 0.595866 59A 0.601748 60A 0.628696 61A 0.649500 62A 0.658490 63A 0.728784 64A 0.731527 65A 0.745494 66A 0.763370 67A 0.777004 68A 0.799139 69A 0.810031 70A 0.821287 71A 0.839568 72A 0.845944 73A 0.868152 74A 0.876156 75A 0.892571 76A 0.896880 77A 0.910296 78A 0.923051 79A 0.938343 80A 0.940527 81A 0.960798 82A 0.977721 83A 0.983693 84A 1.005832 85A 1.029345 86A 1.041050 87A 1.045059 88A 1.062799 89A 1.074019 90A 1.095409 91A 1.104604 92A 1.115599 93A 1.130691 94A 1.152637 95A 1.186253 96A 1.221250 97A 1.231075 98A 1.246756 99A 1.255453 100A 1.263201 101A 1.290988 102A 1.332527 103A 1.378367 104A 1.384906 105A 1.390938 106A 1.410326 107A 1.442717 108A 1.458939 109A 1.492705 110A 1.497322 111A 1.520441 112A 1.549360 113A 1.566708 114A 1.579788 115A 1.584405 116A 1.606915 117A 1.628983 118A 1.655227 119A 1.679278 120A 1.695091 121A 1.744732 122A 1.747015 123A 1.767420 124A 1.793908 125A 1.815465 126A 1.853980 127A 1.888616 128A 1.916049 129A 1.940356 130A 1.987377 131A 2.024676 132A 2.049824 133A 2.106604 134A 2.109807 135A 2.142954 136A 2.180967 137A 2.192782 138A 2.219417 139A 2.269500 140A 2.326214 141A 2.329497 142A 2.343815 143A 2.388464 144A 2.408110 145A 2.429886 146A 2.438087 147A 2.479059 148A 2.493162 149A 2.568900 150A 2.594297 151A 2.622977 152A 2.632533 153A 2.639015 154A 2.700482 155A 2.769336 156A 2.816415 157A 2.818578 158A 2.842221 159A 2.866554 160A 2.896339 161A 2.961585 162A 2.983014 163A 3.106548 164A 3.200167 165A 3.214192 166A 3.240164 167A 3.293540 168A 3.309281 169A 3.337220 170A 3.372464 171A 3.398781 172A 3.425834 173A 3.446605 174A 3.528030 175A 3.534700 176A 3.595785 177A 3.621160 178A 3.653233 179A 3.688911 180A 3.723482 181A 3.726520 182A 3.804549 183A 3.818504 184A 3.854143 185A 3.865103 186A 3.878610 187A 3.903183 188A 3.932480 189A 4.014998 190A 4.037335 191A 4.076578 192A 4.106728 193A 4.162449 194A 4.236857 195A 4.265988 196A 4.298333 197A 4.341691 198A 4.392663 199A 4.468194 200A 4.511030 201A 4.535679 202A 4.560677 203A 4.576044 204A 4.681401 205A 4.697444 206A 4.739785 207A 4.762589 208A 4.884907 209A 4.900337 210A 4.930566 211A 5.029421 212A 5.061099 213A 5.115665 214A 5.281095 215A 5.308889 216A 5.361559 217A 5.385701 218A 5.490822 219A 5.670534 220A 5.765591 221A 5.801023 222A 5.827337 223A 5.964283 224A 6.291771 225A 6.303542 226A 6.318715 227A 6.344030 228A 6.396922 229A 6.411380 230A 6.512571 231A 6.532848 232A 6.550675 233A 6.637798 234A 6.683966 235A 6.748369 236A 6.807533 237A 6.848400 238A 6.891930 239A 6.905165 240A 6.930729 241A 7.082780 242A 7.133551 243A 7.182636 244A 7.234119 245A 7.257171 246A 7.367670 247A 7.406854 248A 7.477963 249A 7.551806 250A 13.412359 251A 13.993806 252A 15.724575 253A 17.290362 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714598180072 => Energetics <= Nuclear Repulsion Energy = 110.9833589604061217 One-Electron Energy = -539.1826880483084778 Two-Electron Energy = 228.8907506155476881 DFT Exchange-Correlation Energy = -29.0549166394460414 Empirical Dispersion Energy = -0.0036508700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671459818007179 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: [e a0] X: -0.4678 Y: 1.7276 Z: 3.5483 Dipole Moment: [e a0] X: 0.1260 Y: -0.5228 Z: -1.0201 Total: 1.1532 Dipole Moment: [D] X: 0.3202 Y: -1.3287 Z: -2.5929 Total: 2.9311 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:01 2022 Module time: user time = 100.80 seconds = 1.68 minutes system time = 0.94 seconds = 0.02 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 3537.22 seconds = 58.95 minutes system time = 40.29 seconds = 0.67 minutes total time = 330 seconds = 5.50 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:14:01 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.152934034456 0.121485167066 -2.064931683394 1.007825032230 H -0.653263218308 -1.359539888327 -1.481484160058 1.007825032230 H 1.134528882541 -1.165543569299 -1.332743945945 1.007825032230 Nuclear repulsion = 110.983358960406122 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152720 Total Blocks = 1213 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000195187617 0.000099277289 0.000110191558 2 -0.000172363977 -0.000018904346 0.000094384150 3 -0.000961741614 -0.000101964470 0.000114301281 4 -0.000026318504 -0.000094778843 -0.000219918975 5 -0.000217793553 0.000110968917 -0.000137363452 6 0.000576020593 0.000458403925 -0.000030506496 7 0.000612710327 -0.000514276782 0.000027070427 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:05 2022 Module time: user time = 30.09 seconds = 0.50 minutes system time = 0.45 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3567.88 seconds = 59.46 minutes system time = 40.76 seconds = 0.68 minutes total time = 334 seconds = 5.57 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 27 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.155987043170 0.121491816238 -2.064526135503 1.007825032230 H -0.654624326002 -1.361889091359 -1.480569713478 1.007825032230 H 1.132836981521 -1.163201015439 -1.334063940416 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37549 B = 0.32988 C = 0.18157 [cm^-1] Rotational constants: A = 11256.84963 B = 9889.48513 C = 5443.43028 [MHz] Nuclear repulsion = 110.985357190833071 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152717 Total Blocks = 1204 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.085 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6543307014E-05. Reciprocal condition number of the overlap matrix is 3.0545102302E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60600589981090 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77005282975534 -1.64047e-01 4.55603e-03 DIIS @DF-RKS iter 2: -218.74122853970195 9.02882e+00 1.21195e-02 DIIS @DF-RKS iter 3: -227.96994239997255 -9.22871e+00 3.50313e-03 DIIS @DF-RKS iter 4: -228.32613410202418 -3.56192e-01 9.11314e-04 DIIS @DF-RKS iter 5: -228.35768321234994 -3.15491e-02 5.87105e-04 DIIS @DF-RKS iter 6: -228.36529942771105 -7.61622e-03 2.71521e-04 DIIS @DF-RKS iter 7: -228.36711656953460 -1.81714e-03 3.09848e-05 DIIS @DF-RKS iter 8: -228.36710670291629 9.86662e-06 4.00435e-05 DIIS @DF-RKS iter 9: -228.36714522389175 -3.85210e-05 4.73214e-06 DIIS @DF-RKS iter 10: -228.36714579254024 -5.68648e-07 7.12875e-07 DIIS @DF-RKS iter 11: -228.36714580836380 -1.58236e-08 1.77364e-07 DIIS @DF-RKS iter 12: -228.36714580936643 -1.00263e-09 3.20598e-08 DIIS @DF-RKS iter 13: -228.36714580939980 -3.33671e-11 6.01520e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000017648 ; deviation = 1.765e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497804 2A -18.496953 3A -9.766743 4A -9.703287 5A -0.728652 6A -0.648733 7A -0.461477 8A -0.249119 9A -0.200644 10A -0.191000 11A -0.173274 12A -0.139322 13A -0.119841 14A -0.015547 15A 0.002740 16A 0.012383 Virtual: 17A 0.098519 18A 0.119860 19A 0.120857 20A 0.145117 21A 0.177201 22A 0.182232 23A 0.188201 24A 0.193228 25A 0.198239 26A 0.199289 27A 0.205655 28A 0.244724 29A 0.246147 30A 0.253226 31A 0.282698 32A 0.286561 33A 0.288261 34A 0.307461 35A 0.318875 36A 0.336085 37A 0.340405 38A 0.349511 39A 0.362559 40A 0.383679 41A 0.391246 42A 0.396047 43A 0.406022 44A 0.421625 45A 0.431713 46A 0.436764 47A 0.444767 48A 0.449934 49A 0.463568 50A 0.477815 51A 0.499985 52A 0.505136 53A 0.510352 54A 0.539972 55A 0.552350 56A 0.567475 57A 0.569692 58A 0.595840 59A 0.601755 60A 0.628713 61A 0.649536 62A 0.658546 63A 0.728746 64A 0.731650 65A 0.745433 66A 0.763386 67A 0.777083 68A 0.799230 69A 0.810107 70A 0.821176 71A 0.839521 72A 0.846162 73A 0.868299 74A 0.876190 75A 0.892573 76A 0.896800 77A 0.910245 78A 0.923202 79A 0.938338 80A 0.940536 81A 0.960442 82A 0.977674 83A 0.983773 84A 1.005863 85A 1.029189 86A 1.041207 87A 1.045187 88A 1.062978 89A 1.073896 90A 1.095237 91A 1.104380 92A 1.115717 93A 1.130554 94A 1.152759 95A 1.186367 96A 1.221395 97A 1.230986 98A 1.246692 99A 1.255554 100A 1.263418 101A 1.290772 102A 1.332606 103A 1.378668 104A 1.384879 105A 1.391003 106A 1.410269 107A 1.442741 108A 1.458852 109A 1.492606 110A 1.497350 111A 1.520317 112A 1.549795 113A 1.566420 114A 1.580135 115A 1.584400 116A 1.607048 117A 1.629010 118A 1.655126 119A 1.679354 120A 1.695167 121A 1.744805 122A 1.747162 123A 1.767552 124A 1.793753 125A 1.815752 126A 1.853922 127A 1.888651 128A 1.915939 129A 1.940013 130A 1.987368 131A 2.024775 132A 2.050400 133A 2.106386 134A 2.110025 135A 2.142910 136A 2.180834 137A 2.192955 138A 2.219193 139A 2.269661 140A 2.326554 141A 2.329401 142A 2.343902 143A 2.388532 144A 2.408369 145A 2.429851 146A 2.438080 147A 2.478896 148A 2.493162 149A 2.568702 150A 2.594508 151A 2.622644 152A 2.632838 153A 2.639144 154A 2.700708 155A 2.769003 156A 2.816675 157A 2.818574 158A 2.842401 159A 2.866538 160A 2.896297 161A 2.962551 162A 2.982343 163A 3.106592 164A 3.200267 165A 3.213872 166A 3.239783 167A 3.293410 168A 3.309299 169A 3.337726 170A 3.372423 171A 3.398711 172A 3.425901 173A 3.446538 174A 3.527998 175A 3.534893 176A 3.595294 177A 3.621418 178A 3.653570 179A 3.689322 180A 3.723630 181A 3.726575 182A 3.804077 183A 3.818111 184A 3.853817 185A 3.865622 186A 3.878339 187A 3.903755 188A 3.932621 189A 4.016009 190A 4.037374 191A 4.077584 192A 4.105936 193A 4.162361 194A 4.237156 195A 4.265963 196A 4.298326 197A 4.341387 198A 4.392584 199A 4.468184 200A 4.510835 201A 4.535397 202A 4.561936 203A 4.576998 204A 4.681026 205A 4.697911 206A 4.740599 207A 4.762550 208A 4.886958 209A 4.900004 210A 4.929351 211A 5.029736 212A 5.059936 213A 5.117550 214A 5.281517 215A 5.308886 216A 5.360862 217A 5.387419 218A 5.490836 219A 5.671087 220A 5.765605 221A 5.801415 222A 5.828240 223A 5.964372 224A 6.291773 225A 6.303798 226A 6.318841 227A 6.344744 228A 6.395344 229A 6.412144 230A 6.512543 231A 6.532926 232A 6.550782 233A 6.637801 234A 6.683923 235A 6.748444 236A 6.807589 237A 6.848423 238A 6.892103 239A 6.905210 240A 6.930693 241A 7.082834 242A 7.133440 243A 7.182544 244A 7.234142 245A 7.257200 246A 7.367676 247A 7.406643 248A 7.477874 249A 7.551747 250A 13.412694 251A 13.993548 252A 15.727202 253A 17.290271 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714580939980 => Energetics <= Nuclear Repulsion Energy = 110.9853571908330707 One-Electron Energy = -539.1866030671618546 Two-Electron Energy = 228.8928291782454494 DFT Exchange-Correlation Energy = -29.0550782013164373 Empirical Dispersion Energy = -0.0036509100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671458093998012 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: [e a0] X: -0.4659 Y: 1.7279 Z: 3.5482 Dipole Moment: [e a0] X: 0.1279 Y: -0.5225 Z: -1.0202 Total: 1.1533 Dipole Moment: [D] X: 0.3251 Y: -1.3282 Z: -2.5930 Total: 2.9315 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:14 2022 Module time: user time = 100.57 seconds = 1.68 minutes system time = 1.05 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3668.62 seconds = 61.14 minutes system time = 41.82 seconds = 0.70 minutes total time = 343 seconds = 5.72 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:14:14 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.155987043170 0.121491816238 -2.064526135503 1.007825032230 H -0.654624326002 -1.361889091359 -1.480569713478 1.007825032230 H 1.132836981521 -1.163201015439 -1.334063940416 1.007825032230 Nuclear repulsion = 110.985357190833071 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152717 Total Blocks = 1204 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000163592802 0.000086275187 0.000117059262 2 -0.000202487929 -0.000022018937 0.000088015038 3 0.000932865686 0.000161623569 0.000152141222 4 0.000022148560 -0.000074910768 -0.000215467533 5 0.000241994690 0.000010576282 0.000023547068 6 -0.000461092495 -0.000608966423 -0.000063407187 7 -0.000691461239 0.000386416612 -0.000143760679 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:17 2022 Module time: user time = 30.21 seconds = 0.50 minutes system time = 0.40 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3699.41 seconds = 61.66 minutes system time = 42.24 seconds = 0.70 minutes total time = 346 seconds = 5.77 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 28 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.119541483908 -2.063820024847 1.007825032230 H -0.653950280428 -1.359648676869 -1.481525341118 1.007825032230 H 1.133689440304 -1.163491097599 -1.333814423431 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37554 B = 0.32990 C = 0.18158 [cm^-1] Rotational constants: A = 11258.38381 B = 9890.23581 C = 5443.56110 [MHz] Nuclear repulsion = 110.995228108380388 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.079 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6504063272E-05. Reciprocal condition number of the overlap matrix is 3.0506527263E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60632565584368 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.76991723550421 -1.63592e-01 4.55706e-03 DIIS @DF-RKS iter 2: -218.74499832354570 9.02492e+00 1.21161e-02 DIIS @DF-RKS iter 3: -227.96910962086812 -9.22411e+00 3.50730e-03 DIIS @DF-RKS iter 4: -228.32609965268108 -3.56990e-01 9.11320e-04 DIIS @DF-RKS iter 5: -228.35769789465652 -3.15982e-02 5.86835e-04 DIIS @DF-RKS iter 6: -228.36529640842448 -7.59851e-03 2.71742e-04 DIIS @DF-RKS iter 7: -228.36711550433148 -1.81910e-03 3.16347e-05 DIIS @DF-RKS iter 8: -228.36710464760807 1.08567e-05 4.10462e-05 DIIS @DF-RKS iter 9: -228.36714517482349 -4.05272e-05 4.62200e-06 DIIS @DF-RKS iter 10: -228.36714571895473 -5.44131e-07 7.10483e-07 DIIS @DF-RKS iter 11: -228.36714573463641 -1.56817e-08 1.77343e-07 DIIS @DF-RKS iter 12: -228.36714573563788 -1.00147e-09 3.21604e-08 DIIS @DF-RKS iter 13: -228.36714573567122 -3.33387e-11 6.06582e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019236 ; deviation = 1.924e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497792 2A -18.496923 3A -9.766721 4A -9.702975 5A -0.728631 6A -0.648712 7A -0.461649 8A -0.249167 9A -0.200700 10A -0.191085 11A -0.173273 12A -0.139325 13A -0.119850 14A -0.015528 15A 0.002764 16A 0.012397 Virtual: 17A 0.098528 18A 0.119883 19A 0.120852 20A 0.145124 21A 0.177215 22A 0.182238 23A 0.188213 24A 0.193290 25A 0.198273 26A 0.199340 27A 0.205660 28A 0.244739 29A 0.246274 30A 0.253265 31A 0.282755 32A 0.286594 33A 0.288272 34A 0.307551 35A 0.318882 36A 0.336092 37A 0.340424 38A 0.349535 39A 0.362564 40A 0.383715 41A 0.391368 42A 0.396075 43A 0.406083 44A 0.421654 45A 0.431834 46A 0.436867 47A 0.444991 48A 0.449910 49A 0.463790 50A 0.477841 51A 0.500026 52A 0.505119 53A 0.510481 54A 0.540003 55A 0.552742 56A 0.567426 57A 0.569714 58A 0.595862 59A 0.601766 60A 0.628747 61A 0.649543 62A 0.658618 63A 0.728841 64A 0.731851 65A 0.745560 66A 0.763436 67A 0.777091 68A 0.799169 69A 0.810163 70A 0.821423 71A 0.839614 72A 0.846143 73A 0.868337 74A 0.876224 75A 0.892592 76A 0.897010 77A 0.910302 78A 0.923214 79A 0.938410 80A 0.940783 81A 0.960791 82A 0.977724 83A 0.983724 84A 1.006057 85A 1.029262 86A 1.041052 87A 1.045040 88A 1.063106 89A 1.073952 90A 1.095603 91A 1.104674 92A 1.115721 93A 1.130783 94A 1.152685 95A 1.186909 96A 1.221642 97A 1.231143 98A 1.246812 99A 1.255548 100A 1.263622 101A 1.291017 102A 1.332578 103A 1.378571 104A 1.384994 105A 1.391033 106A 1.410341 107A 1.442712 108A 1.458914 109A 1.492736 110A 1.497420 111A 1.520225 112A 1.549576 113A 1.566654 114A 1.580240 115A 1.584599 116A 1.607555 117A 1.629190 118A 1.655248 119A 1.679675 120A 1.695454 121A 1.745107 122A 1.747560 123A 1.767829 124A 1.794174 125A 1.816059 126A 1.854046 127A 1.888711 128A 1.916314 129A 1.940262 130A 1.987495 131A 2.025087 132A 2.050402 133A 2.106939 134A 2.110915 135A 2.143267 136A 2.181003 137A 2.193150 138A 2.219460 139A 2.270067 140A 2.327009 141A 2.329442 142A 2.343995 143A 2.388483 144A 2.408352 145A 2.430190 146A 2.438174 147A 2.479117 148A 2.493211 149A 2.568896 150A 2.594506 151A 2.622796 152A 2.632527 153A 2.639214 154A 2.700740 155A 2.769036 156A 2.816630 157A 2.818715 158A 2.842149 159A 2.866572 160A 2.895484 161A 2.961876 162A 2.982528 163A 3.106642 164A 3.200057 165A 3.213920 166A 3.240067 167A 3.293519 168A 3.309807 169A 3.337696 170A 3.372679 171A 3.399238 172A 3.426568 173A 3.446200 174A 3.528346 175A 3.535194 176A 3.595575 177A 3.621699 178A 3.653531 179A 3.689619 180A 3.724059 181A 3.726779 182A 3.804539 183A 3.818528 184A 3.854685 185A 3.865474 186A 3.878766 187A 3.903801 188A 3.933789 189A 4.016522 190A 4.037581 191A 4.077990 192A 4.107437 193A 4.162771 194A 4.237770 195A 4.266895 196A 4.298983 197A 4.342527 198A 4.393833 199A 4.469515 200A 4.511727 201A 4.536975 202A 4.563187 203A 4.577413 204A 4.681614 205A 4.698447 206A 4.740749 207A 4.763611 208A 4.887666 209A 4.900779 210A 4.932277 211A 5.031427 212A 5.062185 213A 5.119086 214A 5.282442 215A 5.309487 216A 5.364186 217A 5.389673 218A 5.492499 219A 5.673257 220A 5.767153 221A 5.804416 222A 5.832769 223A 5.964531 224A 6.291852 225A 6.303800 226A 6.318959 227A 6.344401 228A 6.396327 229A 6.412382 230A 6.512608 231A 6.532915 232A 6.550725 233A 6.637899 234A 6.684073 235A 6.748422 236A 6.807576 237A 6.848459 238A 6.892114 239A 6.905248 240A 6.930722 241A 7.082970 242A 7.133737 243A 7.182661 244A 7.234170 245A 7.257206 246A 7.367714 247A 7.406800 248A 7.478088 249A 7.551854 250A 13.412752 251A 13.995491 252A 15.735836 253A 17.296772 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714573567122 => Energetics <= Nuclear Repulsion Energy = 110.9952281083803882 One-Electron Energy = -539.2058846097841069 Two-Electron Energy = 228.9032057074143154 DFT Exchange-Correlation Energy = -29.0560438416817952 Empirical Dispersion Energy = -0.0036511000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671457356712153 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: [e a0] X: -0.4669 Y: 1.7279 Z: 3.5470 Dipole Moment: [e a0] X: 0.1269 Y: -0.5225 Z: -1.0214 Total: 1.1543 Dipole Moment: [D] X: 0.3227 Y: -1.3280 Z: -2.5961 Total: 2.9339 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:26 2022 Module time: user time = 100.89 seconds = 1.68 minutes system time = 1.06 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3800.48 seconds = 63.34 minutes system time = 43.30 seconds = 0.72 minutes total time = 355 seconds = 5.92 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:14:26 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.119541483908 -2.063820024847 1.007825032230 H -0.653950280428 -1.359648676869 -1.481525341118 1.007825032230 H 1.133689440304 -1.163491097599 -1.333814423431 1.007825032230 Nuclear repulsion = 110.995228108380388 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1208 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000174814206 0.000089647680 0.000108130980 2 -0.000183995174 -0.000023292407 0.000087262684 3 -0.000071055867 0.000435161553 -0.000593102439 4 -0.000000295275 -0.000082939970 -0.000195116074 5 0.000020978831 -0.000899612703 0.000737389299 6 0.000256008575 0.000265880835 -0.000074714036 7 -0.000190771421 0.000153972602 -0.000111707617 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:29 2022 Module time: user time = 30.21 seconds = 0.50 minutes system time = 0.38 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3831.26 seconds = 63.85 minutes system time = 43.71 seconds = 0.73 minutes total time = 358 seconds = 5.97 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 29 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.123435499395 -2.065637794049 1.007825032230 H -0.653937263882 -1.361780302817 -1.480528532419 1.007825032230 H 1.133676423758 -1.165253487139 -1.332993462929 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37543 B = 0.32982 C = 0.18158 [cm^-1] Rotational constants: A = 11255.05767 B = 9887.82829 C = 5443.51201 [MHz] Nuclear repulsion = 110.973500439899141 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152717 Total Blocks = 1212 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.080 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6576290821E-05. Reciprocal condition number of the overlap matrix is 3.0579526183E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60561367305880 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77019960814934 -1.64586e-01 4.55486e-03 DIIS @DF-RKS iter 2: -218.73673690932910 9.03346e+00 1.21236e-02 DIIS @DF-RKS iter 3: -227.97108545624886 -9.23435e+00 3.49761e-03 DIIS @DF-RKS iter 4: -228.32616971977529 -3.55084e-01 9.11415e-04 DIIS @DF-RKS iter 5: -228.35765499375472 -3.14853e-02 5.87740e-04 DIIS @DF-RKS iter 6: -228.36530157478728 -7.64658e-03 2.71280e-04 DIIS @DF-RKS iter 7: -228.36711428495300 -1.81271e-03 3.17724e-05 DIIS @DF-RKS iter 8: -228.36710328090064 1.10041e-05 4.12313e-05 DIIS @DF-RKS iter 9: -228.36714419424572 -4.09133e-05 4.56924e-06 DIIS @DF-RKS iter 10: -228.36714472650502 -5.32259e-07 7.13927e-07 DIIS @DF-RKS iter 11: -228.36714474241285 -1.59078e-08 1.77329e-07 DIIS @DF-RKS iter 12: -228.36714474341548 -1.00263e-09 3.20634e-08 DIIS @DF-RKS iter 13: -228.36714474344842 -3.29408e-11 6.02882e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019297 ; deviation = 1.930e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497840 2A -18.496965 3A -9.766768 4A -9.703654 5A -0.728676 6A -0.648756 7A -0.461269 8A -0.249064 9A -0.200638 10A -0.190846 11A -0.173277 12A -0.139303 13A -0.119854 14A -0.015570 15A 0.002717 16A 0.012369 Virtual: 17A 0.098504 18A 0.119824 19A 0.120868 20A 0.145107 21A 0.177178 22A 0.182230 23A 0.188179 24A 0.193124 25A 0.198192 26A 0.199245 27A 0.205623 28A 0.244699 29A 0.246104 30A 0.253124 31A 0.282708 32A 0.286504 33A 0.288245 34A 0.307303 35A 0.318849 36A 0.336069 37A 0.340377 38A 0.349396 39A 0.362622 40A 0.383547 41A 0.391179 42A 0.395990 43A 0.405985 44A 0.421544 45A 0.431616 46A 0.436760 47A 0.444588 48A 0.449805 49A 0.463345 50A 0.477728 51A 0.499945 52A 0.505030 53A 0.510341 54A 0.539871 55A 0.551968 56A 0.567509 57A 0.569627 58A 0.595844 59A 0.601737 60A 0.628662 61A 0.649492 62A 0.658418 63A 0.728687 64A 0.731324 65A 0.745369 66A 0.763322 67A 0.776996 68A 0.799199 69A 0.809976 70A 0.821040 71A 0.839476 72A 0.845963 73A 0.868115 74A 0.876121 75A 0.892552 76A 0.896671 77A 0.910241 78A 0.923037 79A 0.938270 80A 0.940290 81A 0.960436 82A 0.977671 83A 0.983743 84A 1.005639 85A 1.029267 86A 1.041209 87A 1.045208 88A 1.062672 89A 1.073965 90A 1.095039 91A 1.104309 92A 1.115593 93A 1.130462 94A 1.152710 95A 1.185717 96A 1.221011 97A 1.230918 98A 1.246636 99A 1.255464 100A 1.262983 101A 1.290743 102A 1.332553 103A 1.378466 104A 1.384789 105A 1.390908 106A 1.410253 107A 1.442747 108A 1.458878 109A 1.492573 110A 1.497254 111A 1.520534 112A 1.549580 113A 1.566473 114A 1.579680 115A 1.584206 116A 1.606421 117A 1.628802 118A 1.655102 119A 1.678957 120A 1.694803 121A 1.744402 122A 1.746656 123A 1.767136 124A 1.793489 125A 1.815157 126A 1.853856 127A 1.888556 128A 1.915674 129A 1.940107 130A 1.987248 131A 2.024371 132A 2.049826 133A 2.106163 134A 2.108802 135A 2.142599 136A 2.180801 137A 2.192588 138A 2.219148 139A 2.269085 140A 2.325738 141A 2.329467 142A 2.343729 143A 2.388514 144A 2.408128 145A 2.429546 146A 2.437997 147A 2.478839 148A 2.493113 149A 2.568705 150A 2.594300 151A 2.622821 152A 2.632846 153A 2.638946 154A 2.700447 155A 2.769307 156A 2.816501 157A 2.818396 158A 2.842460 159A 2.866519 160A 2.897157 161A 2.962260 162A 2.982836 163A 3.106496 164A 3.200375 165A 3.214142 166A 3.239880 167A 3.293427 168A 3.308766 169A 3.337251 170A 3.372203 171A 3.398240 172A 3.425178 173A 3.446944 174A 3.527682 175A 3.534399 176A 3.595507 177A 3.620877 178A 3.653267 179A 3.688613 180A 3.723139 181A 3.726255 182A 3.804088 183A 3.818114 184A 3.853243 185A 3.865261 186A 3.878179 187A 3.903116 188A 3.931330 189A 4.014491 190A 4.037137 191A 4.076142 192A 4.105252 193A 4.162050 194A 4.236238 195A 4.265057 196A 4.297665 197A 4.340557 198A 4.391408 199A 4.466893 200A 4.510135 201A 4.534123 202A 4.559395 203A 4.575628 204A 4.680810 205A 4.696912 206A 4.739634 207A 4.761536 208A 4.884228 209A 4.899534 210A 4.927640 211A 5.027743 212A 5.058835 213A 5.114171 214A 5.280161 215A 5.308307 216A 5.358168 217A 5.383503 218A 5.489180 219A 5.668387 220A 5.764061 221A 5.798086 222A 5.822669 223A 5.964128 224A 6.291689 225A 6.303538 226A 6.318598 227A 6.344373 228A 6.395913 229A 6.411150 230A 6.512506 231A 6.532860 232A 6.550731 233A 6.637699 234A 6.683815 235A 6.748391 236A 6.807547 237A 6.848364 238A 6.891919 239A 6.905128 240A 6.930700 241A 7.082645 242A 7.133255 243A 7.182519 244A 7.234090 245A 7.257165 246A 7.367633 247A 7.406697 248A 7.477749 249A 7.551698 250A 13.412298 251A 13.991849 252A 15.715853 253A 17.283914 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714474344842 => Energetics <= Nuclear Repulsion Energy = 110.9735004398991407 One-Electron Energy = -539.1634288929540162 Two-Electron Energy = 228.8803868729320357 DFT Exchange-Correlation Energy = -29.0539524833255491 Empirical Dispersion Energy = -0.0036506800000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671447434484207 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: [e a0] X: -0.4669 Y: 1.7276 Z: 3.5495 Dipole Moment: [e a0] X: 0.1269 Y: -0.5228 Z: -1.0189 Total: 1.1522 Dipole Moment: [D] X: 0.3226 Y: -1.3289 Z: -2.5898 Total: 2.9287 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:38 2022 Module time: user time = 100.94 seconds = 1.68 minutes system time = 1.16 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3932.40 seconds = 65.54 minutes system time = 44.88 seconds = 0.75 minutes total time = 367 seconds = 6.12 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:14:38 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.123435499395 -2.065637794049 1.007825032230 H -0.653937263882 -1.361780302817 -1.480528532419 1.007825032230 H 1.133676423758 -1.165253487139 -1.332993462929 1.007825032230 Nuclear repulsion = 110.973500439899141 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152717 Total Blocks = 1212 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000183957448 0.000095927489 0.000119088736 2 -0.000190872105 -0.000017598770 0.000095099171 3 0.000040098575 -0.000361712029 0.000850576837 4 -0.000003812138 -0.000087014404 -0.000240127666 5 0.000003300734 0.001012171799 -0.000840604957 6 -0.000143610142 -0.000418792572 -0.000020242498 7 0.000116512651 -0.000284080052 -0.000005650254 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:41 2022 Module time: user time = 30.15 seconds = 0.50 minutes system time = 0.46 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3963.11 seconds = 66.05 minutes system time = 45.36 seconds = 0.76 minutes total time = 370 seconds = 6.17 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 30 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.121488491652 -2.064728909448 1.007825032230 H -0.655790068470 -1.360917275959 -1.481179404724 1.007825032230 H 1.135529228346 -1.164169506253 -1.333251475225 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37543 B = 0.32986 C = 0.18156 [cm^-1] Rotational constants: A = 11255.02281 B = 9888.98282 C = 5443.15365 [MHz] Nuclear repulsion = 110.973732040530194 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152724 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.8% of DFT collocation blocks in 0.081 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6574279227E-05. Reciprocal condition number of the overlap matrix is 3.0577859231E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60563307786586 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.77022241163030 -1.64589e-01 4.55477e-03 DIIS @DF-RKS iter 2: -218.73678519213308 9.03344e+00 1.21236e-02 DIIS @DF-RKS iter 3: -227.97087873501326 -9.23409e+00 3.49837e-03 DIIS @DF-RKS iter 4: -228.32617184022965 -3.55293e-01 9.11345e-04 DIIS @DF-RKS iter 5: -228.35766693958098 -3.14951e-02 5.87379e-04 DIIS @DF-RKS iter 6: -228.36530139904409 -7.63446e-03 2.71353e-04 DIIS @DF-RKS iter 7: -228.36711528868349 -1.81389e-03 3.16220e-05 DIIS @DF-RKS iter 8: -228.36710443819283 1.08505e-05 4.10333e-05 DIIS @DF-RKS iter 9: -228.36714494979026 -4.05116e-05 4.58719e-06 DIIS @DF-RKS iter 10: -228.36714548617732 -5.36387e-07 7.04324e-07 DIIS @DF-RKS iter 11: -228.36714550158882 -1.54115e-08 1.76999e-07 DIIS @DF-RKS iter 12: -228.36714550258782 -9.98995e-10 3.20973e-08 DIIS @DF-RKS iter 13: -228.36714550262116 -3.33387e-11 6.02641e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019027 ; deviation = 1.903e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497841 2A -18.496970 3A -9.766770 4A -9.703656 5A -0.728679 6A -0.648760 7A -0.461276 8A -0.249054 9A -0.200566 10A -0.190909 11A -0.173273 12A -0.139324 13A -0.119826 14A -0.015572 15A 0.002708 16A 0.012365 Virtual: 17A 0.098509 18A 0.119858 19A 0.120839 20A 0.145108 21A 0.177190 22A 0.182222 23A 0.188192 24A 0.193193 25A 0.198197 26A 0.199285 27A 0.205534 28A 0.244704 29A 0.246050 30A 0.253166 31A 0.282649 32A 0.286491 33A 0.288229 34A 0.307408 35A 0.318863 36A 0.336059 37A 0.340384 38A 0.349539 39A 0.362497 40A 0.383591 41A 0.391261 42A 0.395884 43A 0.405977 44A 0.421484 45A 0.431678 46A 0.436664 47A 0.444604 48A 0.449753 49A 0.463445 50A 0.477745 51A 0.499930 52A 0.504996 53A 0.510409 54A 0.539846 55A 0.552336 56A 0.567422 57A 0.569559 58A 0.595843 59A 0.601696 60A 0.628661 61A 0.649529 62A 0.658392 63A 0.728713 64A 0.731375 65A 0.745254 66A 0.763350 67A 0.776975 68A 0.799201 69A 0.810041 70A 0.821157 71A 0.839388 72A 0.845938 73A 0.868129 74A 0.876144 75A 0.892509 76A 0.896635 77A 0.910102 78A 0.922995 79A 0.938323 80A 0.940463 81A 0.960478 82A 0.977646 83A 0.983553 84A 1.005814 85A 1.029151 86A 1.041084 87A 1.044980 88A 1.062924 89A 1.073922 90A 1.094978 91A 1.104307 92A 1.115542 93A 1.130510 94A 1.152460 95A 1.186271 96A 1.221225 97A 1.230880 98A 1.246539 99A 1.254916 100A 1.263104 101A 1.290824 102A 1.332471 103A 1.378550 104A 1.384874 105A 1.390920 106A 1.410254 107A 1.442668 108A 1.458793 109A 1.492600 110A 1.497247 111A 1.520683 112A 1.549200 113A 1.566084 114A 1.579933 115A 1.584375 116A 1.606712 117A 1.628750 118A 1.654954 119A 1.679230 120A 1.694891 121A 1.744335 122A 1.746721 123A 1.767222 124A 1.793432 125A 1.815200 126A 1.853571 127A 1.888285 128A 1.915832 129A 1.939810 130A 1.987108 131A 2.024624 132A 2.050092 133A 2.105732 134A 2.109678 135A 2.142653 136A 2.180924 137A 2.192795 138A 2.219205 139A 2.269250 140A 2.325774 141A 2.329268 142A 2.343781 143A 2.388365 144A 2.407972 145A 2.429733 146A 2.438093 147A 2.478874 148A 2.493156 149A 2.568697 150A 2.594334 151A 2.622832 152A 2.632474 153A 2.639144 154A 2.700384 155A 2.768954 156A 2.816516 157A 2.818767 158A 2.842408 159A 2.866498 160A 2.896884 161A 2.962410 162A 2.982939 163A 3.106514 164A 3.200096 165A 3.214019 166A 3.239820 167A 3.293144 168A 3.308790 169A 3.337030 170A 3.372038 171A 3.398505 172A 3.425427 173A 3.446530 174A 3.527761 175A 3.534766 176A 3.595705 177A 3.620725 178A 3.653315 179A 3.689169 180A 3.723297 181A 3.725911 182A 3.803931 183A 3.817446 184A 3.853960 185A 3.864211 186A 3.878230 187A 3.903387 188A 3.932111 189A 4.015187 190A 4.037350 191A 4.076164 192A 4.105279 193A 4.160926 194A 4.236244 195A 4.265388 196A 4.297338 197A 4.340703 198A 4.391770 199A 4.467121 200A 4.509432 201A 4.534539 202A 4.560221 203A 4.576127 204A 4.680522 205A 4.696791 206A 4.739375 207A 4.761637 208A 4.883754 209A 4.898843 210A 4.928539 211A 5.027651 212A 5.058601 213A 5.115253 214A 5.279956 215A 5.306808 216A 5.358173 217A 5.383960 218A 5.489449 219A 5.668760 220A 5.765158 221A 5.795916 222A 5.823874 223A 5.964079 224A 6.291774 225A 6.303662 226A 6.318789 227A 6.344134 228A 6.395279 229A 6.411622 230A 6.512528 231A 6.532846 232A 6.550651 233A 6.637684 234A 6.683838 235A 6.748252 236A 6.807467 237A 6.848384 238A 6.891927 239A 6.905153 240A 6.930665 241A 7.082727 242A 7.133336 243A 7.182556 244A 7.234106 245A 7.257146 246A 7.367616 247A 7.406711 248A 7.477796 249A 7.551665 250A 13.412119 251A 13.991442 252A 15.716883 253A 17.282217 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714550262116 => Energetics <= Nuclear Repulsion Energy = 110.9737320405301944 One-Electron Energy = -539.1638980449299652 Two-Electron Energy = 228.8805952999332192 DFT Exchange-Correlation Energy = -29.0539241281545770 Empirical Dispersion Energy = -0.0036506700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671455026211561 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: [e a0] X: -0.4670 Y: 1.7288 Z: 3.5489 Dipole Moment: [e a0] X: 0.1268 Y: -0.5216 Z: -1.0195 Total: 1.1522 Dipole Moment: [D] X: 0.3222 Y: -1.3257 Z: -2.5913 Total: 2.9285 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:50 2022 Module time: user time = 100.99 seconds = 1.68 minutes system time = 1.02 seconds = 0.02 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 4064.26 seconds = 67.74 minutes system time = 46.39 seconds = 0.77 minutes total time = 379 seconds = 6.32 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:14:50 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.121488491652 -2.064728909448 1.007825032230 H -0.655790068470 -1.360917275959 -1.481179404724 1.007825032230 H 1.135529228346 -1.164169506253 -1.333251475225 1.007825032230 Nuclear repulsion = 110.973732040530194 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152724 Total Blocks = 1210 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000178532289 0.000095219178 0.000120160399 2 -0.000191007713 -0.000020999857 0.000097688260 3 -0.000111117765 0.000826177337 0.000274162438 4 0.000004302659 -0.000095451174 -0.000227264070 5 0.000012064058 0.000053986571 -0.000055804431 6 -0.000754300343 -0.000559693444 -0.000191300900 7 0.000867166674 -0.000360393771 -0.000059562720 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:14:54 2022 Module time: user time = 30.14 seconds = 0.50 minutes system time = 0.43 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4094.98 seconds = 68.25 minutes system time = 46.85 seconds = 0.78 minutes total time = 383 seconds = 6.38 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 31 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 331 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3-4 entry C line 239 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7 entry H line 40 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs => PBE-D3(BJ): Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.787500 a1 = 0.428900 a2 = 4.440700 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.121488491652 -2.064728909448 1.007825032230 H -0.652097475840 -1.360511703727 -1.480874468813 1.007825032230 H 1.131836635716 -1.164575078485 -1.333556411136 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.37554 B = 0.32986 C = 0.18159 [cm^-1] Rotational constants: A = 11258.41869 B = 9889.08340 C = 5443.91878 [MHz] Nuclear repulsion = 110.994997807238519 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 = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 253 Number of Cartesian functions: 295 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1209 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 286 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3-4 entry C line 162 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7 entry H line 70 file /media/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.285 GiB; user supplied 0.285 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 12 Memory [MiB]: 291 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.1562 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 Cached 7.7% of DFT collocation blocks in 0.081 [GiB]. Minimum eigenvalue in the overlap matrix is 3.6506082341E-05. Reciprocal condition number of the overlap matrix is 3.0508199203E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 253 253 ------------------------- Total 253 253 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -227.60630607592455 -2.27606e+02 0.00000e+00 @DF-RKS iter 1: -227.76989433068545 -1.63588e-01 4.55715e-03 DIIS @DF-RKS iter 2: -218.74495279560040 9.02494e+00 1.21161e-02 DIIS @DF-RKS iter 3: -227.96931849966990 -9.22437e+00 3.50653e-03 DIIS @DF-RKS iter 4: -228.32609754306540 -3.56779e-01 9.11386e-04 DIIS @DF-RKS iter 5: -228.35768553872504 -3.15880e-02 5.87206e-04 DIIS @DF-RKS iter 6: -228.36529648266688 -7.61094e-03 2.71666e-04 DIIS @DF-RKS iter 7: -228.36711437183195 -1.81789e-03 3.17853e-05 DIIS @DF-RKS iter 8: -228.36710335994675 1.10119e-05 4.12454e-05 DIIS @DF-RKS iter 9: -228.36714429145147 -4.09315e-05 4.60386e-06 DIIS @DF-RKS iter 10: -228.36714483138488 -5.39933e-07 7.20150e-07 DIIS @DF-RKS iter 11: -228.36714484756945 -1.61846e-08 1.77651e-07 DIIS @DF-RKS iter 12: -228.36714484857461 -1.00516e-09 3.21294e-08 DIIS @DF-RKS iter 13: -228.36714484860772 -3.31113e-11 6.06831e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 32.0000019512 ; deviation = 1.951e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -18.497791 2A -18.496918 3A -9.766719 4A -9.702974 5A -0.728628 6A -0.648708 7A -0.461643 8A -0.249177 9A -0.200773 10A -0.191021 11A -0.173277 12A -0.139304 13A -0.119878 14A -0.015526 15A 0.002772 16A 0.012401 Virtual: 17A 0.098523 18A 0.119849 19A 0.120881 20A 0.145123 21A 0.177203 22A 0.182246 23A 0.188200 24A 0.193221 25A 0.198269 26A 0.199299 27A 0.205748 28A 0.244734 29A 0.246327 30A 0.253223 31A 0.282815 32A 0.286607 33A 0.288288 34A 0.307446 35A 0.318868 36A 0.336102 37A 0.340418 38A 0.349392 39A 0.362688 40A 0.383672 41A 0.391284 42A 0.396182 43A 0.406091 44A 0.421714 45A 0.431772 46A 0.436961 47A 0.444975 48A 0.449963 49A 0.463690 50A 0.477824 51A 0.500041 52A 0.505153 53A 0.510413 54A 0.540027 55A 0.552373 56A 0.567512 57A 0.569783 58A 0.595863 59A 0.601807 60A 0.628748 61A 0.649507 62A 0.658645 63A 0.728812 64A 0.731803 65A 0.745677 66A 0.763407 67A 0.777111 68A 0.799167 69A 0.810096 70A 0.821306 71A 0.839703 72A 0.846169 73A 0.868321 74A 0.876202 75A 0.892633 76A 0.897048 77A 0.910442 78A 0.923255 79A 0.938355 80A 0.940611 81A 0.960753 82A 0.977749 83A 0.983916 84A 1.005881 85A 1.029383 86A 1.041175 87A 1.045267 88A 1.062851 89A 1.073996 90A 1.095662 91A 1.104676 92A 1.115776 93A 1.130734 94A 1.152934 95A 1.186353 96A 1.221423 97A 1.231183 98A 1.246913 99A 1.256095 100A 1.263502 101A 1.290935 102A 1.332661 103A 1.378477 104A 1.384919 105A 1.391022 106A 1.410341 107A 1.442790 108A 1.458998 109A 1.492712 110A 1.497428 111A 1.520075 112A 1.549942 113A 1.567051 114A 1.579984 115A 1.584439 116A 1.607255 117A 1.629250 118A 1.655398 119A 1.679400 120A 1.695366 121A 1.745170 122A 1.747495 123A 1.767748 124A 1.794231 125A 1.816011 126A 1.854333 127A 1.888982 128A 1.916152 129A 1.940560 130A 1.987631 131A 2.024829 132A 2.050143 133A 2.107406 134A 2.110018 135A 2.143209 136A 2.180876 137A 2.192940 138A 2.219405 139A 2.269900 140A 2.326972 141A 2.329642 142A 2.343940 143A 2.388632 144A 2.408508 145A 2.430005 146A 2.438076 147A 2.479082 148A 2.493168 149A 2.568904 150A 2.594470 151A 2.622788 152A 2.632898 153A 2.639014 154A 2.700804 155A 2.769388 156A 2.816602 157A 2.818343 158A 2.842211 159A 2.866592 160A 2.895756 161A 2.961734 162A 2.982429 163A 3.106627 164A 3.200334 165A 3.214047 166A 3.240114 167A 3.293807 168A 3.309790 169A 3.337909 170A 3.372852 171A 3.398992 172A 3.426310 173A 3.446608 174A 3.528264 175A 3.534825 176A 3.595365 177A 3.621862 178A 3.653487 179A 3.689054 180A 3.723899 181A 3.727132 182A 3.804691 183A 3.819189 184A 3.853987 185A 3.866478 186A 3.878768 187A 3.903548 188A 3.932989 189A 4.015815 190A 4.037364 191A 4.077992 192A 4.107399 193A 4.163884 194A 4.237765 195A 4.266567 196A 4.299316 197A 4.342369 198A 4.393497 199A 4.469264 200A 4.512438 201A 4.536568 202A 4.562354 203A 4.576906 204A 4.681878 205A 4.698603 206A 4.741012 207A 4.763508 208A 4.888121 209A 4.901483 210A 4.931373 211A 5.031517 212A 5.062421 213A 5.118014 214A 5.282660 215A 5.310915 216A 5.364220 217A 5.389223 218A 5.492236 219A 5.672913 220A 5.766117 221A 5.806532 222A 5.831537 223A 5.964584 224A 6.291770 225A 6.303679 226A 6.318770 227A 6.344635 228A 6.396977 229A 6.411896 230A 6.512586 231A 6.532929 232A 6.550805 233A 6.637916 234A 6.684050 235A 6.748561 236A 6.807656 237A 6.848439 238A 6.892105 239A 6.905222 240A 6.930758 241A 7.082886 242A 7.133655 243A 7.182624 244A 7.234155 245A 7.257226 246A 7.367730 247A 7.406786 248A 7.478040 249A 7.551888 250A 13.412936 251A 13.995894 252A 15.734810 253A 17.298483 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RKS Final Energy: -228.36714484860772 => Energetics <= Nuclear Repulsion Energy = 110.9949978072385193 One-Electron Energy = -539.2054175814112114 Two-Electron Energy = 228.9029983744371464 DFT Exchange-Correlation Energy = -29.0560723388721804 Empirical Dispersion Energy = -0.0036511100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -228.3671448486077225 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.5938 Y: -2.2504 Z: -4.5684 Electronic Dipole Moment: [e a0] X: -0.4667 Y: 1.7267 Z: 3.5476 Dipole Moment: [e a0] X: 0.1271 Y: -0.5237 Z: -1.0208 Total: 1.1543 Dipole Moment: [D] X: 0.3231 Y: -1.3312 Z: -2.5946 Total: 2.9340 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:15:02 2022 Module time: user time = 100.82 seconds = 1.68 minutes system time = 1.05 seconds = 0.02 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 4195.97 seconds = 69.93 minutes system time = 47.90 seconds = 0.80 minutes total time = 391 seconds = 6.52 minutes *** tstart() called on chem-mcdaniel-u01 *** at Fri Jan 14 18:15:02 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 1.023373046801 0.611535883337 0.565481270869 15.994914619570 O -1.173469108115 -0.007703004979 0.616300879766 15.994914619570 C 0.161518781955 -0.651106639470 -1.277767980577 12.000000000000 C -0.014717835815 0.048119238706 0.112337545050 12.000000000000 H 0.154460538813 0.121488491652 -2.064728909448 1.007825032230 H -0.652097475840 -1.360511703727 -1.480874468813 1.007825032230 H 1.131836635716 -1.164575078485 -1.333556411136 1.007825032230 Nuclear repulsion = 110.994997807238519 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 83 Number of basis functions: 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: 12 Integrals threads: 12 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 162 Number of basis functions: 554 Number of Cartesian functions: 689 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => Composite Functional: PBE-D3BJ <= PBE GGA Exchange-Correlation Functional J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_GGA_X_PBE => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 152718 Total Blocks = 1209 Max Points = 256 Max Functions = 253 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000180266427 0.000090299878 0.000107128655 2 -0.000183840472 -0.000019965982 0.000084708288 3 0.000082029664 -0.000771620567 -0.000007810459 4 -0.000008458992 -0.000074077761 -0.000208269032 5 0.000012132850 0.000068074451 -0.000057872656 6 0.000871543225 0.000411795153 0.000097653968 7 -0.000948053347 0.000234369361 -0.000057334725 *** tstop() called on chem-mcdaniel-u01 at Fri Jan 14 18:15:06 2022 Module time: user time = 30.16 seconds = 0.50 minutes system time = 0.44 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4226.69 seconds = 70.44 minutes system time = 48.37 seconds = 0.81 minutes total time = 395 seconds = 6.58 minutes ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Computing second-derivative from gradients using projected, symmetry-adapted, cartesian coordinates. 31 gradients passed in, including the reference geometry. Generating complete list of displacements from unique ones. ------------------------------------------------------------- ==> Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) projection of translations (True) and rotations (True) removed 6 degrees of freedom (6) total projector: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 11.2031 [cm^-1] pre-proj all modes:['0.0000i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '11.2031' '415.3386' '576.6410' '602.6728' '832.9172' '952.1930' '984.2370' '1257.5242' '1293.5799' '1404.4590' '1416.5384' '1593.4205' '2931.5684' '2999.3647' '3014.6528'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 11.2031 [cm^-1] (V) post-proj all modes:['0.0000i' '0.0000i' '0.0000i' '0.0000i' '0.0000i' '0.0000' '11.2031' '415.3386' '576.6410' '602.6728' '832.9172' '952.1930' '984.2370' '1257.5242' '1293.5799' '1404.4590' '1416.5384' '1593.4205' '2931.5684' '2999.3647' '3014.6528'] Vibration 7 8 9 Freq [cm^-1] 11.2031 415.3386 576.6410 Irrep A A A Reduced mass [u] 1.0865 2.9768 2.8202 Force const [mDyne/A] 0.0001 0.3026 0.5525 Turning point v=0 [a0] 3.1451 0.3121 0.2721 RMS dev v=0 [a0 u^1/2] 2.3181 0.3807 0.3231 Char temp [K] 16.1188 597.5798 829.6580 ---------------------------------------------------------------------------------- 1 O -0.01 0.03 -0.03 0.02 0.11 0.18 -0.05 -0.06 0.13 2 O 0.01 -0.04 0.03 0.07 -0.08 -0.18 0.07 -0.01 0.13 3 C 0.00 0.01 -0.00 -0.18 -0.05 -0.00 0.02 -0.05 -0.17 4 C -0.01 0.01 -0.00 0.14 0.04 -0.01 -0.07 0.21 -0.15 5 H 0.62 0.05 0.03 -0.26 -0.15 -0.09 0.11 -0.52 -0.63 6 H -0.27 0.39 -0.26 -0.47 0.18 0.39 0.10 -0.24 0.13 7 H -0.22 -0.46 0.25 -0.36 -0.37 -0.30 0.03 -0.08 0.28 Vibration 10 11 12 Freq [cm^-1] 602.6728 832.9172 952.1930 Irrep A A A Reduced mass [u] 4.0120 7.7149 1.4578 Force const [mDyne/A] 0.8586 3.1534 0.7788 Turning point v=0 [a0] 0.2231 0.1369 0.2945 RMS dev v=0 [a0 u^1/2] 0.3161 0.2688 0.2514 Char temp [K] 867.1119 1198.3824 1369.9938 ---------------------------------------------------------------------------------- 1 O 0.16 -0.10 -0.10 0.32 0.09 -0.01 -0.03 -0.03 -0.04 2 O -0.08 -0.17 -0.10 -0.33 -0.09 0.01 -0.05 0.01 0.04 3 C -0.05 0.15 0.25 0.04 -0.15 -0.29 0.16 0.05 0.00 4 C -0.06 0.22 -0.06 -0.05 0.19 0.39 -0.01 -0.01 -0.00 5 H 0.04 -0.22 -0.11 0.03 -0.16 -0.31 -0.20 -0.10 -0.15 6 H 0.01 0.01 0.52 0.06 -0.17 -0.37 -0.23 0.32 0.62 7 H -0.02 0.15 0.64 0.02 -0.20 -0.38 -0.09 -0.37 -0.46 Vibration 13 14 15 Freq [cm^-1] 984.2370 1257.5242 1293.5799 Irrep A A A Reduced mass [u] 1.9500 1.2486 11.0047 Force const [mDyne/A] 1.1130 1.1633 10.8496 Turning point v=0 [a0] 0.2505 0.2769 0.0920 RMS dev v=0 [a0 u^1/2] 0.2473 0.2188 0.2157 Char temp [K] 1416.0979 1809.2973 1861.1735 ---------------------------------------------------------------------------------- 1 O 0.01 -0.04 0.02 0.02 0.01 0.01 -0.31 -0.20 -0.19 2 O 0.02 -0.04 0.02 -0.02 -0.00 0.01 0.35 -0.01 -0.21 3 C 0.04 -0.14 0.07 0.02 -0.06 -0.13 0.02 -0.02 -0.10 4 C -0.06 0.20 -0.11 0.00 -0.01 -0.03 -0.07 0.31 0.58 5 H -0.13 0.39 0.57 -0.09 0.42 0.39 -0.12 0.20 0.13 6 H -0.11 0.15 -0.33 -0.23 0.09 0.50 -0.02 -0.08 0.20 7 H 0.08 -0.00 -0.53 0.12 0.13 0.55 -0.03 -0.15 0.26 Vibration 16 17 18 Freq [cm^-1] 1404.4590 1416.5384 1593.4205 Irrep A A A Reduced mass [u] 1.0676 1.0568 9.9038 Force const [mDyne/A] 1.2407 1.2494 14.8154 Turning point v=0 [a0] 0.2834 0.2836 0.0873 RMS dev v=0 [a0 u^1/2] 0.2070 0.2061 0.1944 Char temp [K] 2020.7038 2038.0833 2292.5774 ---------------------------------------------------------------------------------- 1 O -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.24 -0.13 -0.10 2 O -0.01 0.00 0.00 0.01 0.00 -0.00 -0.27 -0.02 0.11 3 C -0.06 -0.02 -0.00 0.02 -0.05 0.02 -0.04 -0.01 0.00 4 C 0.02 0.01 0.01 0.00 -0.01 0.02 0.73 0.20 -0.02 5 H 0.71 0.02 0.02 -0.11 -0.28 -0.24 -0.21 0.03 0.03 6 H -0.04 -0.11 0.39 -0.43 0.53 -0.18 0.11 -0.02 -0.33 7 H 0.16 0.37 -0.39 0.29 0.50 0.08 -0.00 -0.04 0.29 Vibration 19 20 21 Freq [cm^-1] 2931.5684 2999.3647 3014.6528 Irrep A A A Reduced mass [u] 1.0317 1.0989 1.1034 Force const [mDyne/A] 5.2239 5.8249 5.9081 Turning point v=0 [a0] 0.1995 0.1911 0.1903 RMS dev v=0 [a0 u^1/2] 0.1433 0.1417 0.1413 Char temp [K] 4217.8742 4315.4180 4337.4142 ---------------------------------------------------------------------------------- 1 O 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 O -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 C -0.01 0.01 0.04 0.02 -0.08 0.04 -0.09 -0.02 -0.00 4 C 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 5 H -0.01 0.46 -0.44 -0.00 0.53 -0.54 -0.02 0.07 -0.08 6 H -0.40 -0.34 -0.08 0.27 0.20 0.07 0.57 0.50 0.13 7 H 0.49 -0.25 -0.00 -0.50 0.24 0.03 0.54 -0.30 -0.02 ==> Thermochemistry 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)] 159.602 [J/(mol K)] 0.06078935 [mEh/K] (mol. weight = 59.0133 [u], P = 101325.00 [Pa]) Rotational S 23.788 [cal/(mol K)] 99.528 [J/(mol K)] 0.03790804 [mEh/K] (symmetry no. = 1) Vibrational S 10.128 [cal/(mol K)] 42.376 [J/(mol K)] 0.01614020 [mEh/K] Total S 72.062 [cal/(mol K)] 301.506 [J/(mol K)] 0.11483759 [mEh/K] Correction S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant volume heat capacity, Cv Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cv 7.537 [cal/(mol K)] 31.535 [J/(mol K)] 0.01201111 [mEh/K] Total Cv 13.499 [cal/(mol K)] 56.479 [J/(mol K)] 0.02151154 [mEh/K] Correction Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant pressure heat capacity, Cp Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.00791703 [mEh/K] Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cp 7.537 [cal/(mol K)] 31.535 [J/(mol K)] 0.01201111 [mEh/K] Total Cp 15.486 [cal/(mol K)] 64.793 [J/(mol K)] 0.02467835 [mEh/K] Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] ==> Thermochemistry Energy Analysis <== Raw electronic energy, E0 Total E0, Electronic energy at well bottom at 0 [K] -228.36714823 [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 29.001 [kcal/mol] 121.339 [kJ/mol] 0.04621562 [Eh] 10143.155 [cm^-1] Correction ZPE 29.001 [kcal/mol] 121.339 [kJ/mol] 0.04621562 [Eh] 10143.155 [cm^-1] Total ZPE, Electronic energy at 0 [K] -228.32093262 [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] 125.909 [kJ/mol] 0.04795623 [Eh] Correction E 31.870 [kcal/mol] 133.346 [kJ/mol] 0.05078879 [Eh] Total E, Electronic energy at 298.15 [K] -228.31635945 [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] 125.909 [kJ/mol] 0.04795623 [Eh] Correction H 32.463 [kcal/mol] 135.825 [kJ/mol] 0.05173297 [Eh] Total H, Enthalpy at 298.15 [K] -228.31541526 [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] -0.01576388 [Eh] Rotational G -6.204 [kcal/mol] -25.956 [kJ/mol] -0.00988601 [Eh] Vibrational G 27.073 [kcal/mol] 113.275 [kJ/mol] 0.04314403 [Eh] Correction G 10.978 [kcal/mol] 45.931 [kJ/mol] 0.01749414 [Eh] Total G, Free enthalpy at 298.15 [K] -228.34965409 [Eh] Psi4 stopped on: Friday, 14 January 2022 06:15PM Psi4 wall time for execution: 0:06:35.08 *** Psi4 exiting successfully. 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