Orca 5.0.4 RELEASE 1 18s5p2d1f 4s3p2d1f 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:-4.6927,2.5643,-.1756; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 49 RIJ-COSX (HFX calculated with COS-X)) on IntName C_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 30 ENuc 0.0000000000 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 4.161e-02 Time for diagonalization 0.000 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 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:-4.6927,2.5643,-.1756; 0 3 RIJCOSX NoFrozenCore MP2 cc-pVtz cc-pVtz/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:-4.6927,2.5643,-.1756; -37.69156945 0.00000000 -37.69156945 -50.45238632 12.76081687 -75.38620152 37.69463206 1.99991875 2.009037 1.0 2.000000 0.009037 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 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 -308.6941 -22.5344 -11.9107 -11.9107 0.9601 11.5242 11.5242 13.2999 13.4929 22.3183 22.3183 22.8271 22.8271 23.0403 61.4167 61.4167 62.4850 79.8363 79.8877 79.8877 80.0410 80.0410 80.2920 80.2920 87.8971 87.8971 88.1415 88.1415 88.2310 112.2456 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 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 -307.4745 -15.8760 1.8687 3.3199 3.3199 14.0317 15.1655 15.3338 15.3338 24.1974 24.4847 24.4847 25.4547 25.4547 63.1882 64.7074 64.7074 80.9365 81.1328 81.1328 81.7284 81.7284 82.7545 82.7545 89.8592 90.3112 90.3112 91.7340 91.7340 113.9316 DOWN -0.0000000 2.0000000 0 C -0.000000 2.000000 0 C -0.000000 2.000000 -37.767240615 -37.767240614729 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000