Orca 5.0.4 RELEASE 1 17s13p8d1f 6s5p4d1f 0 Br 1 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Method Hartree-Fock(GTOs) IntName Br HFTyp UHF Charge 0 Mult 2 NEL 35 Dim 48 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 125 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 2.573e-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 0.001 sec Total time needed 0.003 sec 0 2 def2-TZVPP def2-TZVPP/C DLPNO-CCSD(T) TightSCF CPCM(acetonitrile) pal nprocs 20 end #cpu cores %maxcore 2000 #amount of memory dedicated to each process mdci TCutPNO 3.33e-7 # cutoff for PNO occupation numbers. This is the main truncation parameter TCutPairs 1e-4 # cut-off for estimated pair correlation energies. This exploits the locality in the internal space TCutMKN 1e-3 # this is a technical parameter here that controls the domain size for the local fit to the PNOs. It is conservative. 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br 2.2200 Calculating surface done! ( 0.0s) GEPOL surface points 110 GEPOL Volume 309.2745 GEPOL Surface-area 221.1635 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -2572.39963411 0.00000000 -2572.39963411 -3581.88735590 1009.48772179 -0.00157010 -5144.76656153 2572.36692742 2.00001271 0.758683 0.5 0.750000 0.008683 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 -13335.0737 -1774.0730 -1593.3986 -1593.1933 -1593.1933 -268.6219 -203.9634 -203.3263 -203.3263 -87.8681 -87.7198 -87.7198 -87.2798 -87.2798 -28.4021 -14.0858 -12.2927 -12.2927 9.3620 9.8492 9.8492 11.2160 11.4370 11.4371 12.1848 12.1848 17.7418 41.6073 41.8905 41.8905 42.8506 42.8506 47.4410 47.6104 47.6104 48.1272 48.1272 49.0317 49.0317 49.2873 50.4415 50.4415 118.9512 119.2204 119.2204 120.0495 120.0495 203.7263 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 -13334.9567 -1774.0111 -1593.1578 -1593.1578 -1593.0806 -268.3965 -203.2682 -203.2682 -203.1693 -87.5775 -87.4975 -87.4975 -87.2671 -87.2671 -25.4986 -11.7412 -11.7412 -1.0623 9.9756 9.9756 10.8659 12.2492 12.2492 12.9671 12.9672 13.2433 18.4030 42.9588 42.9589 43.1738 43.1738 43.2460 48.9934 49.0047 49.0048 49.0329 49.0330 49.0604 49.0604 50.6465 50.6465 51.0101 119.6247 119.7479 119.7479 120.1134 120.1134 204.0984 DOWN -0.0000000 1.0000000 0 Br -0.000000 1.000000 0 Br -0.000000 1.000000 QR-MO GENERATION Dim = 48 Mult = 2 NEl = 35 N(DOMO) = 17 N(SOMO) = 1 N(VMO) = 30 DLPNO BASED -0.006543673 -0.267611560 -2572.655810635 -2572.662354308 -2572.662354308359 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000