Orca 6.0.0 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.053,-.0014,.0051;-.7983,.1854,-.6611; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.422400 ScalLDAC 0.422400 Perturbative correction 1.000000 RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 43 ENuc 6.1717850710 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 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 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 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.053,-.0014,.0051;-.7983,.1854,-.6611; 0 3 SP revDSD-PBEP86-D4/2021 def2-TZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.053,-.0014,.0051;-.7983,.1854,-.6611; -39.02205178859293 6.17178507103771 -45.19383505700081 -63.96114103166094 18.76730597466013 -77.95897163409008 38.93691984549714 2.00218640671716 5.000000930213 3.000000153009 8.000001083222 -1.803439543098 -0.100271664987 -1.903711208085 2.011526 1.0 2.000000 0.011526 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -295.3936 -23.1109 -15.2164 -10.6084 -9.5228 3.5772 4.9905 6.9014 7.6553 7.9208 8.0776 14.2734 16.7500 19.1816 20.0496 20.1570 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -294.2782 -19.4302 -14.4647 0.8185 1.4487 4.0769 5.3508 7.5158 8.5033 10.1924 10.7110 15.1937 17.8953 20.8541 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.311434 0.155728 0.155705 2.128626 -0.064331 -0.064295 0 1 2 C H H -0.161051 0.080536 0.080514 1.985825 0.007083 0.007092 0 1 2 C H H 6.3114 0.8443 0.8443 6.0000 1.0000 1.0000 -0.3114 0.1557 0.1557 3.8330 0.9656 0.9656 1.9075 0.9601 0.9601 1.9255 0.0055 0.0055 0.9538 0.9538 0 1 0 2 -39.091104742 -0.000265467 -39.091370208530 0.238919430 -0.152610345 0.086309085 0.172560732 -0.110189503 0.062371229 -0.615400117 0.393133299 -0.222266819 SCF 0.246458855 0.626448624