Orca 5.0.4 RELEASE 1 2 18s5p2d 5s2p 4s3p2d 3s2p 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,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; 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 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 50 ENuc 9.6970783735 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 8.897e-04 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 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; 0 2 SP M062X aug-cc-pVDZ 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,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; -39.81078788 9.69707837 -49.50786626 -71.62515376 22.11728751 -79.33702339 39.52623550 2.00719908 5.000022470452 3.999998264810 9.000020735262 -3.105508144537 0.754717 0.5 0.750000 0.004717 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 47 48 49 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 0.0000 0.0000 0.0000 -287.2934 -21.1798 -13.3366 -13.3316 -7.7500 -0.0249 0.6950 0.6956 2.1495 2.8983 2.9001 3.6869 5.6550 5.6563 5.9306 8.1311 8.1331 9.9740 9.9754 11.2152 11.8878 12.2774 13.1288 13.5829 13.5839 14.8823 14.8864 15.0054 15.0069 20.8501 21.3126 25.9971 25.9988 34.4890 34.4992 36.5505 36.5511 42.2667 44.1401 47.4551 48.0156 48.0237 51.2193 55.1084 55.1210 60.3933 60.4085 68.7498 73.4089 73.4207 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 47 48 49 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 0.0000 0.0000 0.0000 0.0000 -287.1093 -19.8889 -12.9803 -12.9745 -1.1508 0.3297 1.0867 1.0870 2.9085 2.9107 3.1644 3.1766 5.4734 5.8181 5.8194 7.4743 7.4765 10.0843 10.0866 11.3802 11.5477 11.6507 12.6915 12.6934 13.0244 13.8772 13.8805 15.0758 15.0786 20.3892 21.5514 26.1476 26.1493 34.5128 34.5278 36.8873 36.8915 42.8170 44.5615 48.0454 48.4264 48.4366 52.3933 55.7309 55.7447 60.8809 60.8941 69.4757 74.3989 74.4273 DOWN -0.0000000 1.0000000 0 1 2 3 C H H H 0.781506 -0.260959 -0.261146 -0.259401 1.202597 -0.067491 -0.067436 -0.067670 0 1 2 3 C H H H 0.338386 -0.112825 -0.112824 -0.112737 0.792790 0.069088 0.069089 0.069034 0 1 2 3 C H H H 5.2185 1.2610 1.2611 1.2594 6.0000 1.0000 1.0000 1.0000 0.7815 -0.2610 -0.2611 -0.2594 3.7814 0.7205 0.7200 0.7191 2.8553 0.7118 0.7113 0.7103 0.9261 0.0087 0.0087 0.0088 0.9519 0.9518 0.9515 -0.1198 -0.1204 -0.1208 0 1 0 2 0 3 1 2 1 3 2 3 -39.810787882491 0.00109 -0.00097 0.00012 -0.00106 0.00074 -0.00032 -0.00070 0.00035 -0.00034 0.00049 0.00124