Orca 5.0.4 RELEASE 1 2 12s6p2d 6s2p 5s4p2d 4s2p 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 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 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 37 ENuc 2.8334808943 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 4.522e-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 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 0 2 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:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; -38.47122391 2.83348089 -41.30470480 -56.64799556 15.34329076 -76.83320194 38.36197803 2.00284776 4.000010476248 3.000001764142 7.000012240390 -2.684860909945 0.752724 0.5 0.750000 0.002724 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 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 -289.5466 -19.9351 -10.5824 -8.5228 -2.5792 0.1701 2.2435 2.2598 2.2983 3.7026 4.8281 13.0563 15.2632 15.5200 15.7343 16.5346 16.5647 18.8241 18.9870 19.9372 28.1610 28.9596 29.1463 39.0217 68.2590 73.0541 73.4845 84.5512 85.2915 85.7619 86.4674 86.5733 86.9636 105.5060 105.5184 123.1341 639.9324 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 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 -289.2826 -18.6920 -9.8213 -2.0228 -1.3357 0.2723 2.1747 2.4762 2.9117 2.9407 5.2220 13.0924 15.7881 15.8662 16.2053 16.8359 17.2431 19.2685 19.3167 20.2851 27.8697 28.7619 28.7777 40.4933 69.4488 74.0493 75.3102 86.1581 87.6114 88.6858 88.9977 89.1723 89.8030 108.2314 108.5058 134.4958 640.2945 DOWN 0.0000000 1.0000000 0 1 C H -0.102008 0.102008 1.014276 -0.014276 0 1 C H 0.146236 -0.146236 0.961751 0.038249 0 1 C H 6.1020 0.8980 6.0000 1.0000 -0.1020 0.1020 1.8923 0.9138 0.9122 0.9122 0.9801 0.0016 0.9122 0 1 -38.471223909445 -0.96988 0.36826 -0.60162 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60162 1.52919