Orca 5.0.4 RELEASE 1 10s7p1d 6s3p1d 0 Cl 1 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 77 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName Cl- HFTyp RHF Charge -1 Mult 1 NEL 18 Dim 20 ENuc 0.0000000000 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 100 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 300 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 3.895e-02 Time for diagonalization 0.024 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.028 sec 17 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; -1 1 PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c Freq CPCM(acetonitrile) pal nprocs=1 end %maxcore 1000 geom maxiter 200 0.00 0.00 0.00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 110 GEPOL Volume 261.7840 GEPOL Surface-area 197.9002 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -461.46795119 0.00000000 -461.46795119 -644.19122705 182.72327586 -0.12129158 -930.09640003 468.62844885 1.98472031 8.999999994081 8.999999994081 17.999999988162 -20.856857150682 -0.694229372357 -21.551086523038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.0000 2.0000 2.0000 2.0000 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 -2772.2573 -256.2207 -193.0124 -193.0123 -193.0123 -18.0260 -5.3655 -5.3655 -5.3655 14.1436 25.6503 25.6503 25.6503 25.6503 25.6503 27.3301 27.3301 27.3301 203.9479 6479.0776 -1.0000000 0 Cl -1.000000 0 Cl -1.000000 0.000000000 -461.467951186639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00006 298.15 1.00 35.45 -461.46795119 0.00000000 0.00000000 0.00000000 0.00141627 -461.46653492 0.00141627 0.00000000 0.00141627 -461.46653492 0.00094421 -461.46559071 0.00000000 0.00000000 0.00000000 0.01740262 0.01740262 -461.46559071 -0.01740262 -461.48299333 -0.01504214