Orca 5.0.4 RELEASE 1 2 8s4p1d 14s10p6d 4s2p1d 5s4p3d 0 1 2 F Se F 1 2 1 116.95680639999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:3nFSeF/rB:s1;s2;/rC:-1.2318,-.3469,0;-.0005,.692,0;1.2322,-.3451,0; 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 156 RIJ-ON(X) (HFX calculated with O(N)) on functions 156 RIJ-COSX (HFX calculated with COS-X)) on IntName F2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 50 Dim 62 ENuc 218.4277013971 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 3.778e-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 156 RIJ-ON(X) (HFX calculated with O(N)) on functions 156 RIJ-COSX (HFX calculated with COS-X)) on IntName F2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 50 Dim 62 ENuc 218.4259690434 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 3.778e-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 9 34 9 116.95680639999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:3nFSeF/rB:s1;s2;/rC:-1.2318,-.3469,0;-.0005,.692,0;1.2322,-.3451,0; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -2598.635804463616 0 1 2 F Se F 0.004165 1.991664 0.004171 0 1 2 F Se F 9.1459 31.7082 9.1459 9.0000 34.0000 9.0000 -0.1459 2.2918 -0.1459 1.3612 2.5603 1.3612 1.3612 2.5603 1.3612 0.0000 0.0000 0.0000 1.2801 1.2801 0 1 1 2 2.0000000 0 1 2 F Se F -0.145919 2.291836 -0.145916 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 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 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 0.0000 0.0000 0.0000 -12419.3631 -1622.2126 -1457.3795 -1457.3757 -1457.3205 -701.9482 -701.9479 -244.8649 -187.3886 -187.2883 -187.1486 -85.4858 -85.4300 -85.3375 -85.3035 -85.2007 -55.3537 -53.9734 -39.4127 -33.9367 -33.0084 -32.5890 -30.9817 -30.7705 -30.1629 -21.7262 -17.1203 -16.1366 -7.6589 -4.3817 -3.7904 -3.4283 -1.7639 -1.3782 -1.3722 -0.5436 4.2795 16.3647 17.0862 17.9293 18.2074 18.2990 19.0644 19.0776 19.2298 19.3793 19.4450 23.6536 24.9214 25.3996 25.6207 28.4066 31.2803 55.4719 55.6430 65.7786 65.8587 68.9077 71.4103 77.8937 871.4543 871.7292 116.95680639999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:3nFSeF/rB:s1;s2;/rC:-1.2316,-.3469,0;-.0005,.6921,0;1.2321,-.3452,0; -2598.64299604 218.42770140 -2817.07069743 -4018.81876273 1201.74806529 -5194.33787634 2595.69488031 2.00113577 24.999885494444 24.999885494444 49.999770988887 -59.263580504091 -2.906981945607 -62.170562449697 -0.000511315 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 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 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 0.0000 0.0000 0.0000 -12419.3632 -1622.2127 -1457.3796 -1457.3758 -1457.3206 -701.9479 -701.9477 -244.8649 -187.3886 -187.2884 -187.1487 -85.4858 -85.4301 -85.3376 -85.3035 -85.2007 -55.3533 -53.9727 -39.4127 -33.9361 -33.0083 -32.5886 -30.9812 -30.7698 -30.1631 -21.7264 -17.1216 -16.1359 -7.6589 -4.3816 -3.7908 -3.4280 -1.7639 -1.3781 -1.3718 -0.5446 4.2791 16.3623 17.0857 17.9295 18.2077 18.2990 19.0666 19.0784 19.2298 19.3794 19.4448 23.6523 24.9201 25.4065 25.6205 28.4038 31.2798 55.4706 55.6437 65.7781 65.8591 68.9090 71.4070 77.8930 871.4532 871.7295 2.0000000 0 1 2 F Se F -0.145918 2.291834 -0.145916 0 1 2 F Se F 0.004156 1.991684 0.004160 0 1 2 F Se F 9.1459 31.7082 9.1459 9.0000 34.0000 9.0000 -0.1459 2.2918 -0.1459 1.3612 2.5603 1.3612 1.3612 2.5603 1.3612 -0.0000 -0.0000 -0.0000 1.2801 1.2801 0 1 1 2 -0.000511319 -2598.635803331541 0.00151 -0.00215 -0.00064 -2.17082 3.10884 0.93802 0.00000 -0.00000 -0.00000 0.93802 2.38426