Orca 6.0.1 RELEASE 1 2 7s3p2d1f 16s9p3d2f1g 4s3p2d1f 8s5p3d2f1g 0 1 H F 1 2 18.9984032 AuxInfo=1/0/N:2/rA:2nHF/rB:s1;/rC:-.8286,-.0013,-.6061;-.4839,.7277,-.1564; 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 60 RIJ-COSX (HFX calculated with COS-X)) on IntName HF_opt_sps HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 91 ENuc 5.1582370168 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 9 18.9984032 AuxInfo=1/0/N:2/rA:2nHF/rB:s1;/rC:-.8286,-.0013,-.6061;-.4839,.7277,-.1564; 0 1 r2scan0 d4 ma-def2-qzvp SP TIGHTSCF AIM NBO SMD(toluene) pal nprocs 10 maxcore 3000 18.9984032 AuxInfo=1/0/N:2/rA:2nHF/rB:s1;/rC:-.8286,-.0013,-.6061;-.4839,.7277,-.1564; 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 F 1.2000 1.7300 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 253 Cavity Volume 153.2544 Cavity Surface-area 139.6314 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -100.44471521293960 5.15823701683406 -105.59776431840658 -150.54395613923347 44.94619182082690 -0.00604162143768 -200.56572502964741 100.12100981670783 2.00323314154366 4.999987419161 4.999987419161 9.999974838323 -7.846012733399 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.4338 -34.5838 -15.7612 -12.1470 -12.1469 1.3606 2.6828 2.9069 2.9070 6.6055 9.5136 13.6706 14.0961 14.0964 16.7177 16.7186 -0.0000000 0 1 H F 0.351912 -0.351912 0 1 H F -0.464253 0.464253 0 1 H F 0.6481 9.3519 1.0000 9.0000 0.3519 -0.3519 0.9438 0.9438 0.9438 0.9438 -0.0000 -0.0000 0.9438 0 1 -0.000018460 -100.444733673145 -0.323205069 0.024271478 -0.298933591 -0.683459861 0.051387622 -0.632072239 -0.421681756 0.031680661 -0.390001095 SCF 0.800610680 2.034990625