Orca 5.0.4 RELEASE 1 22s7p4d3f2g 6s5p4d3f2g 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 1 Mult 4 NEL 5 Dim 80 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 4.285e-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 0.001 sec Total time needed 0.002 sec 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; 1 4 SP CCSD(T) aug-cc-pVQZ aug-cc-pVQZ/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 1.000000 3.000000 1.0000000 3.0000000 0 C 1.000000 3.000000 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.16267237 0.00000000 -37.16267237 -47.37919072 10.21651835 -74.32602974 37.16335737 1.99998157 3.750010 1.5 3.750000 0.000010 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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 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 -324.0640 -36.5908 -25.8830 -25.8830 -10.8976 -3.4098 -2.3743 -2.3743 -2.2199 0.4336 0.4490 0.4490 0.5173 0.5173 3.8013 3.8013 4.4500 5.3740 11.6356 11.6356 11.8210 11.8210 11.9130 12.9083 12.9460 12.9460 13.0610 13.0610 13.2569 13.2569 30.9379 30.9379 31.9284 44.9006 47.2577 47.2577 47.5013 47.5013 47.6366 47.8165 47.8504 47.8504 47.9834 47.9834 48.2144 48.2144 48.5435 48.5435 50.6607 50.7281 50.7281 50.9318 50.9318 51.2739 51.2739 143.6219 143.6219 143.7999 148.3007 148.3849 148.3849 148.6379 148.6379 149.0605 149.0605 149.6538 149.6538 158.9652 159.0541 159.0541 159.3346 159.3346 162.0111 162.1231 162.1231 162.4608 162.4608 163.0289 163.0289 541.5141 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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 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 -320.8214 -13.3774 -6.7237 -5.3395 -5.3395 -2.7168 -1.8353 -1.4770 -1.4770 0.6133 0.6728 0.6728 0.8666 0.8666 5.4782 6.3496 6.3496 7.3341 13.1076 13.1609 13.1609 13.2017 13.3224 13.3224 13.4038 13.4038 13.5994 13.5994 14.0801 14.0801 33.4588 34.9988 34.9988 48.2010 48.2648 48.2648 48.4550 48.4550 48.7724 48.7724 48.7843 49.2213 49.2213 50.3995 50.8016 50.8016 51.8928 52.0453 52.0453 52.1430 52.1430 52.5083 52.5083 53.3069 53.3069 145.0710 146.8048 146.8048 149.5854 149.7160 149.7160 150.1093 150.1093 150.7699 150.7699 151.7064 151.7064 161.1992 161.7122 161.7122 163.3122 163.3122 164.0649 164.3154 164.3154 165.0729 165.0729 166.3746 166.3746 544.2222 DOWN -37.162672448 -0.042559100 -37.205231548 0.001720335 UHF -0.000124795 1.0000000 0 C 1.000000 3.000000 0 C 1.000000 3.000000 -37.205356343093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MDCI