Orca 5.0.3 RELEASE 1 6s3p2d 4s3p2d 0 H 1 0.0 AuxInfo=1/0/N:1/rA:1H0/rB:/rC:; Method Hartree-Fock(GTOs) IntName H_sp_orca HFTyp RHF Charge -1 Mult 1 NEL 2 Dim 23 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 250 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 1 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 6.823e-02 Time for diagonalization 0.000 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.001 sec 1 0.0 AuxInfo=1/0/N:1/rA:1H0/rB:/rC:; -1 1 SP DLPNO-CCSD(T) aug-cc-pVTZ aug-cc-pVTZ/C TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 3000 0.0 AuxInfo=1/0/N:1/rA:1H0/rB:/rC:; -0.48763959 0.00000000 -0.48763959 -0.88386039 0.39622080 -0.97520195 0.48756236 2.00015841 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 -1.2439 6.5865 12.2247 12.2247 12.2247 21.3012 29.9857 29.9857 29.9857 29.9857 29.9857 36.4152 36.4152 36.4152 80.9944 114.7235 114.7235 114.7235 114.7235 114.7235 120.9298 120.9298 120.9298 -1.0000000 0 H -1.000000 0 H -1.000000 -0.487639592 -0.526515577 0.021217896 DLPNO BASED 0.000000000 -0.038875985 -0.526515577 -0.526515577 -0.526515577313 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000