Orca 6.0.1 RELEASE 1 7s3p2d1f 4s3p2d1f 0 1 H H 1 1 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:-.7851,.1714,-1.0633;-.8499,-.0875,-.3714; Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 11.400000 RI-approximation to the Coulomb term is turned on functions 22 RIJ-COSX (HFX calculated with COS-X)) on IntName H2_opt_sps HFTyp RHF Charge 0 Mult 1 NEL 2 Dim 60 ENuc 0.7136496672 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 1 1 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:-.7851,.1714,-1.0633;-.8499,-.0875,-.3714; 0 1 r2scan0 d4 ma-def2-qzvp SP TIGHTSCF SMD(toluene) pal nprocs 10 maxcore 3000 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:-.7851,.1714,-1.0633;-.8499,-.0875,-.3714; Epsilon 2.3741 Refrac 1.4961 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM H 1.2000 Element-dependent radii Solvent: TOLUENE Soln 1.4961 Soln25 1.4936 Sola 0.0000 Solb 0.1400 Solg 40.2000 Solc 0.8570 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 186 Cavity Volume 70.5263 Cavity Surface-area 84.3103 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1.17087400473784 0.71364966717508 -1.88490055197052 -2.50717556383716 0.62227501186664 -0.00031649164995 -2.31052242962160 1.13964842488377 2.02739930944691 0.999999520531 0.999999520531 1.999999041062 -0.497144239002 0 1 2 3 4 5 6 7 8 9 10 11 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12.1595 2.4649 4.8287 10.4675 10.6033 10.6035 19.6438 20.0542 20.0543 25.8592 26.8392 41.1481 0.0000000 0 1 H H -0.000001 0.000001 0 1 H H -0.000000 0.000000 0 1 H H 1.0000 1.0000 1.0000 1.0000 -0.0000 0.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 1.0000 0 1 -0.000019878 -1.170893882387 0.000000000 -0.000000006 -0.000000006 -0.000000000 0.000000006 0.000000006 0.000000000 -0.000000001 -0.000000001 SCF 0.000000009 0.000000022