Orca 6.0.0 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,0,.0001;1.0153,.3465,.0918;-.5073,-.4134,.8551;-.5072,.0666,-.9476; 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 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 147 ENuc 9.6970807899 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 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,0,.0001;1.0153,.3465,.0918;-.5073,-.4134,.8551;-.5072,.0666,-.9476; 0 2 SP revDSD-PBEP86-D4/2021 def2-QZVP 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:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,0,.0001;1.0153,.3465,.0918;-.5073,-.4134,.8551;-.5072,.0666,-.9476; -39.68462450124762 9.69708078990815 -49.38174670151743 -71.65416454659079 22.27241784507336 -79.25868556958088 39.57406106833326 2.00279383590993 4.999991816134 3.999999369806 8.999991185939 -1.913184154778 -0.120412845982 -2.033597000760 0.758182 0.5 0.750000 0.008182 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 -294.5036 -23.1681 -14.2296 -14.2240 -8.9896 2.2777 4.0889 4.0897 5.0469 5.0486 5.1982 8.0821 11.6061 11.8817 11.8872 13.6010 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 -293.9721 -21.2325 -13.8813 -13.8755 0.9015 2.4770 4.1722 4.1730 5.0809 5.0828 7.0305 8.8656 12.0605 12.0661 12.2055 DOWN 0.0000000 1.0000000 0 1 2 3 C H H H -0.288129 0.096250 0.096137 0.095742 1.246860 -0.082291 -0.082268 -0.082302 0 1 2 3 C H H H 0.416089 -0.138697 -0.138743 -0.138648 0.754083 0.081973 0.081992 0.081952 0 1 2 3 C H H H 6.2881 0.9038 0.9039 0.9043 6.0000 1.0000 1.0000 1.0000 -0.2881 0.0962 0.0961 0.0957 3.8920 1.0023 1.0024 1.0026 2.9539 0.9928 0.9930 0.9931 0.9381 0.0095 0.0095 0.0095 0.9845 0.9846 0.9848 0 1 0 2 0 3 -39.789274380 -0.000480370 -39.789754749956 0.000779609 -0.000581394 0.000198216 -0.000331772 0.000072266 -0.000259507 -0.000682971 0.000704251 0.000021279 SCF 0.000327240 0.000831778