Orca 5.0.4 RELEASE 1 2 3 4 10s7p1d 8s4p1d 8s4p1d 4s 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 Si F O H 1 2 3 4 63.083303199999996 AuxInfo=1/0/N:2,3,1/CRV:2.1,3.3/rA:4nSi3FO1H/rB:s1;s1;s1;/rC:-.069,-.0572,.0002;1.5177,.089,-.0027;-.8529,-1.3481,.004;-.5958,1.3163,-.0013; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 160 RIJ-ON(X) (HFX calculated with O(N)) on functions 160 RIJ-COSX (HFX calculated with COS-X)) on IntName FHOSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 50 ENuc 103.3996531951 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.427e-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 0.002 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 160 RIJ-ON(X) (HFX calculated with O(N)) on functions 160 RIJ-COSX (HFX calculated with COS-X)) on IntName FHOSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 50 ENuc 103.4014714241 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 1 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.426e-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 0.002 sec 14 9 8 1 63.083303199999996 AuxInfo=1/0/N:2,3,1/CRV:2.1,3.3/rA:4nSi3FO1H/rB:s1;s1;s1;/rC:-.069,-.0572,.0002;1.5177,.089,-.0027;-.8529,-1.3481,.004;-.5958,1.3163,-.0013; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -464.500633131479 0 1 2 3 Si F O H 0.616323 -0.221269 -0.392765 -0.002289 0 1 2 3 Si F O H 12.9667 9.4557 8.5703 1.0073 14.0000 9.0000 8.0000 1.0000 1.0333 -0.4557 -0.5703 -0.0073 3.9469 0.9913 2.1623 0.9742 3.9469 0.9913 2.1623 0.9742 0.0000 -0.0000 0.0000 0.0000 0.9331 2.0893 0.9245 0 1 0 2 0 3 0.0000000 0 1 2 3 Si F O H 1.033266 -0.455696 -0.570297 -0.007272 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1818.5773 -683.8235 -529.8107 -152.4382 -106.0791 -105.9260 -105.8224 -36.6462 -28.2512 -17.4155 -15.1653 -14.8929 -13.8130 -11.4225 -10.2296 -9.8897 -0.7347 0.1400 3.2255 5.2499 6.0683 10.9600 11.4675 12.8278 13.2370 15.4457 15.9515 20.1360 23.1809 28.5775 29.7885 30.7272 32.4254 33.1987 33.6082 33.7939 34.1672 36.3535 40.6307 41.4674 43.1911 50.3292 52.0913 52.5173 58.2045 62.4257 74.9346 79.9785 692.9682 890.9423 63.083303199999996 AuxInfo=1/0/N:2,3,1/CRV:2.1,3.3/rA:4nSi3FO1H/rB:s1;s1;s1;/rC:-.0691,-.0573,.0002;1.5176,.0891,-.0027;-.8529,-1.3481,.004;-.5957,1.3163,-.0013; -464.50527758 103.39965320 -567.90493078 -850.36329008 282.45835931 -927.36257020 462.85729262 2.00356046 15.999932610105 15.999932610105 31.999865220209 -21.884867638309 -1.532265002554 -23.417132640863 -0.000874650 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1818.5770 -683.8233 -529.8108 -152.4380 -106.0790 -105.9258 -105.8223 -36.6459 -28.2522 -17.4152 -15.1650 -14.8927 -13.8124 -11.4228 -10.2304 -9.8904 -0.7344 0.1398 3.2258 5.2497 6.0688 10.9600 11.4675 12.8278 13.2374 15.4464 15.9511 20.1368 23.1815 28.5770 29.7882 30.7271 32.4253 33.1989 33.6085 33.7941 34.1672 36.3530 40.6306 41.4685 43.1919 50.3295 52.0911 52.5172 58.2057 62.4261 74.9356 79.9788 692.9691 890.9420 -0.0000000 0 1 2 3 Si F O H 1.033271 -0.455699 -0.570280 -0.007291 0 1 2 3 Si F O H 0.616292 -0.221280 -0.392717 -0.002296 0 1 2 3 Si F O H 12.9667 9.4557 8.5703 1.0073 14.0000 9.0000 8.0000 1.0000 1.0333 -0.4557 -0.5703 -0.0073 3.9469 0.9913 2.1623 0.9742 3.9469 0.9913 2.1623 0.9742 0.0000 -0.0000 0.0000 -0.0000 0.9331 2.0893 0.9245 0 1 0 2 0 3 -0.000874652 -464.500633238973 -1.96769 2.22140 0.25371 1.12617 0.09098 1.21714 0.00139 -0.00421 -0.00282 1.24331 3.16024