Orca 5.0.4 RELEASE 1 2 12s6p2d 6s2p 5s4p2d 4s2p 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,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF 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 47 ENuc 6.1717683529 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 off 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 3.151e-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 0.000 sec Total time needed 0.001 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 0 3 SP M062X 6-311++G(2d,2p) def2-TZVP/C def2/J TightSCF 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,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -39.14330089 6.17176835 -45.31506924 -63.97558572 18.66051648 -78.15054352 39.00724263 2.00348803 5.000018464909 2.999999929010 8.000018393918 -2.906783011603 2.006067 1.0 2.000000 0.006067 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 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 0.0000 0.0000 0.0000 0.0000 -287.6969 -20.9012 -14.3012 -9.3880 -8.2871 0.1396 0.7929 2.2028 2.3797 3.3857 3.8553 4.7024 6.0675 12.3017 13.6158 15.3135 15.4708 15.6340 16.9407 17.6932 18.0561 18.9842 23.2332 25.7979 27.3391 31.3983 31.6428 35.4270 39.5444 42.1230 67.7746 68.6458 74.3659 78.5458 83.4552 85.4975 85.5273 86.3197 86.6640 98.4160 104.9085 105.8891 106.5135 107.5344 127.0979 128.3944 649.7317 UP 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -287.1995 -18.5061 -13.7169 -1.7706 -1.0553 0.5232 1.2057 2.6235 3.3104 3.8421 3.9605 5.3349 6.2681 12.9580 13.5666 14.8935 15.1525 16.5774 17.8686 18.0840 18.3889 19.0733 23.0219 25.3864 26.6704 30.8218 31.0525 34.7563 41.4447 43.6119 70.0704 71.0513 76.0577 79.4231 90.3317 90.3504 90.6514 91.2425 91.7833 100.0052 110.0477 111.2267 112.0056 112.0975 140.5409 143.4926 650.5784 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.310996 0.155351 0.155645 1.996664 0.001609 0.001727 0 1 2 C H H 0.188258 -0.094063 -0.094194 1.823708 0.088214 0.088078 0 1 2 C H H 6.3110 0.8446 0.8444 6.0000 1.0000 1.0000 -0.3110 0.1554 0.1556 3.8046 0.9763 0.9764 1.9475 0.9756 0.9757 1.8571 0.0007 0.0007 0.9737 0.9738 0 1 0 2 -39.143300887026 0.23904 -0.15343 0.08561 0.17261 -0.11074 0.06187 -0.61557 0.39565 -0.21992 0.24398 0.62014