Orca 5.0.4 RELEASE 1 11s6p2d1f 5s3p2d1f 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 31 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 2.860e-02 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 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:-4.6927,2.5643,-.1756; 0 3 RIJCOSX CCSD(T) NUMGRAD def2-TZVP def2-TZVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0 C -0.000000 2.000000 -0.0000000 2.0000000 0 C -0.000000 2.000000 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:-4.6927,2.5643,-.1756; -37.69248112 0.00000000 -37.69248112 -50.45048381 12.75800270 -75.38724016 37.69475904 1.99993957 2.009980 1.0 2.000000 0.009980 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 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 -308.7230 -22.5530 -11.9414 -11.9414 0.8202 6.5499 8.8488 8.8488 10.4057 22.3042 22.3042 22.8123 22.8123 23.0182 38.9737 44.6868 44.6868 45.9860 79.8130 79.8649 79.8649 80.0191 80.0191 80.2702 80.2702 87.8771 87.8771 88.1212 88.1212 88.2120 605.7231 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 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 -307.4760 -15.8669 1.6666 2.9971 2.9971 7.4016 11.0698 12.2803 12.2803 24.1764 24.4724 24.4724 25.4418 25.4418 40.8301 46.7067 48.1668 48.1668 80.9116 81.1098 81.1098 81.7106 81.7106 82.7366 82.7366 89.8523 90.2925 90.2925 91.7155 91.7155 606.5727 DOWN -37.692481640 -0.086520853 -37.779002493 0.009103457 UHF -0.002030613 -0.0000000 0 C -0.000000 2.000000 0 C -0.000000 2.000000 -37.781033106295 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 MDCI