Orca 5.0.4 RELEASE 1 19s6p3d2f 5s4p3d2f 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; Method Hartree-Fock(GTOs) IntName C_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 46 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) 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 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.525e-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:; 0 3 SP CCSD(T) aug-cc-pVTZ aug-cc-pVTZ/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 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:; -37.69181115 0.00000000 -37.69181115 -50.44419352 12.75238238 -75.37532787 37.68351673 2.00022011 2.010235 1.0 2.000000 0.010235 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 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 -308.7550 -22.5741 -11.9408 -11.9408 0.4765 2.5705 2.6226 2.6226 3.3734 8.2770 8.2770 8.2840 8.2852 8.2852 14.4127 14.4127 15.8606 19.7366 27.7115 27.7115 28.1194 28.1194 28.2898 29.4059 29.4469 29.4469 29.5709 29.5709 29.7774 29.7774 63.5793 63.5793 64.5512 91.8807 91.8807 92.0494 92.0494 92.1153 93.4015 93.4679 93.4679 93.6664 93.6664 93.9949 93.9949 125.8964 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 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 -307.5305 -15.8952 1.0252 1.7132 1.7132 2.8936 3.8478 4.9020 4.9020 8.4876 8.5791 8.5791 8.8767 8.8767 16.5062 17.7040 17.7040 21.3330 29.4059 29.6928 29.6928 29.7555 29.8478 29.8478 30.1279 30.1279 30.6091 30.6091 30.6586 30.6586 65.2438 66.7440 66.7440 93.6574 94.0969 94.0969 94.3822 94.5751 94.5751 95.1600 95.1600 95.4893 95.4893 96.1608 96.1608 127.4418 DOWN -37.691811311 -0.096941387 -37.788752698 0.007909112 UHF -0.002317733 0.0000000 0 C 0.000000 2.000000 0 C 0.000000 2.000000 -37.791070430992 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 MDCI