Orca 4.2.1 RELEASE 1 5s2p1d 3s2p1d 0 1 H H 1 1 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; Method DFT(GTOs) Exchange WB97M-V Correlation WB97M-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.150000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 22 RIJ-COSX (HFX calculated with COS-X)) on IntName H2_421 HFTyp RHF Charge 0 Mult 1 NEL 2 Dim 28 ENuc 0.7012266268 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 125 SCFMode Direct Integral package LIBINT 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 Smallest eigenvalue 1.732e-03 Time for diagonalization 0.001 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 0.004 sec 1 1 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; 0 1 RKS wB97M-V def2-TZVPP def2-tzvpp/c def2/j tightscf rijcosx GRID6 CPCM PAL nprocs 4 cpcm smd true SMDsolvent "THF" 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; Epsilon 7.4257 Refrac 1.3300 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM H 1.2000 Solvent: THF Soln 1.4050 Soln25 1.4044 Sola 0.0000 Solb 0.4800 Solg 39.4400 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 92 GEPOL Volume 71.2725 GEPOL Surface-area 84.9406 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -1.16091378 0.70122663 -1.86214041 -2.48414493 0.62200452 -0.00044501 -2.28553803 1.12462425 2.03226814 0.999999996914 0.999999996914 1.999999993828 -0.314674729293 -0.025801275558 -0.331578149676 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -14.2922 3.6597 7.4253 14.7313 16.6083 16.6086 27.2574 27.9536 27.9541 38.9680 57.3752 58.8826 80.5827 80.5830 83.9775 83.9777 93.1719 100.3517 100.3519 104.9863 104.9866 105.5388 105.5389 118.8212 145.7465 145.7476 146.6926 172.6595 0.0000000 0 1 H H 0.000000 -0.000000 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 -1.160913780900 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000