Orca 5.0.4 RELEASE 1 2 8s4p1d 14s10p6d 4s2p1d 5s4p3d 0 1 2 3 4 F Se F F F 1 2 1 1 1 154.95361279999997 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSeFFF/rB:s1;s2;s2;s2;/rC:.5142,.9482,.9277;-.495,-.0727,.0258;-.6236,1.1933,-1.1937;-.0774,-1.304,1.2117;.6819,-.7648,-.9714; 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 254 RIJ-ON(X) (HFX calculated with O(N)) on functions 254 RIJ-COSX (HFX calculated with COS-X)) on IntName F4Se_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 92 ENuc 476.2958737775 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 2.908e-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 254 RIJ-ON(X) (HFX calculated with O(N)) on functions 254 RIJ-COSX (HFX calculated with COS-X)) on IntName F4Se_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 92 ENuc 475.3677669907 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 2.933e-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 9 34 9 9 9 154.95361279999997 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSeFFF/rB:s1;s2;s2;s2;/rC:.5142,.9482,.9277;-.495,-.0727,.0258;-.6236,1.1933,-1.1937;-.0774,-1.304,1.2117;.6819,-.7648,-.9714; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 154.95361279999997 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSeFFF/rB:s1;s2;s2;s2;/rC:.508,.9628,.9202;-.4922,-.0758,.0269;-.6193,1.1991,-1.185;-.0781,-1.3124,1.2117;.6817,-.7737,-.9738; 154.95361279999997 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSeFFF/rB:s1;s2;s2;s2;/rC:.5025,.9711,.9161;-.4906,-.0783,.0267;-.616,1.2041,-1.1789;-.0773,-1.3161,1.2126;.6814,-.7809,-.9764; 154.95361279999997 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSeFFF/rB:s1;s2;s2;s2;/rC:.5009,.9715,.9166;-.4906,-.0787,.0264;-.6149,1.2049,-1.1784;-.0761,-1.3154,1.2129;.6806,-.7823,-.9774; 154.95361279999997 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSeFFF/rB:s1;s2;s2;s2;/rC:.4975,.9717,.9187;-.4909,-.079,.0261;-.612,1.2058,-1.1782;-.073,-1.3137,1.2132;.6783,-.7847,-.9797; 154.95361279999997 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSeFFF/rB:s1;s2;s2;s2;/rC:.4968,.9718,.9196;-.4911,-.0789,.0262;-.6109,1.2054,-1.1786;-.072,-1.3134,1.2129;.6773,-.7849,-.9801; -2799.023280953692 -2799.023596324684 -2799.023695038417 -2799.023710413082 -2799.023741771101 -2799.023750567785 0 1 2 3 4 F Se F F F -0.275585 1.277857 -0.363587 -0.364663 -0.274021 0 1 2 3 4 F Se F F F 9.4133 32.2294 9.4715 9.4728 9.4130 9.0000 34.0000 9.0000 9.0000 9.0000 -0.4133 1.7706 -0.4715 -0.4728 -0.4130 0.9567 3.3576 0.9069 0.9030 0.9568 0.9567 3.3576 0.9069 0.9030 0.9568 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8631 0.8166 0.8144 0.8634 0 1 1 2 1 3 1 4 -0.0000000 0 1 2 3 4 F Se F F F -0.413280 1.770597 -0.471544 -0.472805 -0.412968 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 80 81 82 83 84 85 86 87 88 89 90 91 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12401.6854 -1604.4710 -1439.6619 -1439.6390 -1439.5810 -684.6040 -684.6030 -682.8515 -682.7768 -227.1920 -169.6922 -169.6539 -169.4987 -67.8603 -67.7619 -67.7026 -67.5955 -67.5839 -38.4544 -37.0456 -35.5633 -35.2020 -23.1827 -17.8266 -17.5478 -17.0797 -15.5065 -14.9652 -14.8036 -14.6010 -13.4326 -13.3257 -13.0515 -12.9162 -10.9833 -1.7637 0.4578 2.1610 7.2358 11.2294 11.4080 12.0937 12.8497 13.8717 14.2994 18.6683 21.5972 28.2825 28.4860 28.8513 29.2090 31.6501 31.8019 31.8920 31.9794 32.7703 33.1443 33.2094 33.8530 33.9576 34.1124 34.1948 34.3351 34.4510 34.4800 34.8841 35.3194 36.5541 39.1139 39.9968 42.3868 42.7423 42.8687 43.5357 44.1284 46.3110 47.4156 50.8858 52.3617 68.9713 73.0139 73.4792 78.8270 88.8997 89.3731 92.6137 92.9755 96.0414 886.7507 887.8754 889.5233 893.7310 154.95361279999997 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/rA:5nFSeFFF/rB:s1;s2;s2;s2;/rC:.4965,.972,.9201;-.4913,-.0787,.0265;-.6102,1.2049,-1.1789;-.0714,-1.3134,1.2126;.6765,-.7848,-.9802; -2799.04990288 476.29587378 -3275.34577666 -4846.44130967 1571.09553301 -5593.98991950 2794.94001661 2.00147047 34.999948716040 34.999948716040 69.999897432080 -70.975797640086 -3.866570851871 -74.842368491957 -0.001318230 -0.001317507 -0.001317005 -0.001316961 -0.001316942 -0.001316979 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 80 81 82 83 84 85 86 87 88 89 90 91 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12401.6991 -1604.4851 -1439.6754 -1439.6536 -1439.5952 -684.6179 -684.6120 -682.8212 -682.8126 -227.2028 -169.7022 -169.6634 -169.5103 -67.8689 -67.7712 -67.7114 -67.6059 -67.5945 -38.4116 -37.0494 -35.5444 -35.1903 -23.1906 -17.8302 -17.5290 -17.0430 -15.5125 -14.9401 -14.7841 -14.6328 -13.4156 -13.3116 -13.0659 -12.9142 -10.9961 -1.7143 0.3086 2.0939 7.1971 11.2648 11.3983 12.0800 12.8301 13.8467 14.2637 18.6406 21.5359 28.3455 28.4461 28.8573 29.2794 31.6667 31.7813 31.9750 32.0333 32.7188 33.1794 33.2105 33.8773 34.0026 34.0811 34.1981 34.4132 34.4395 34.4490 34.7836 35.3064 36.5542 38.4178 40.0329 42.6468 42.7289 42.8693 43.6465 44.1301 46.0746 47.2431 50.7179 52.1688 68.8963 72.7041 73.6271 78.6805 88.9680 89.3254 92.5590 92.7765 95.9201 886.6813 887.9426 889.1057 893.5665 0.0000000 0 1 2 3 4 F Se F F F -0.412508 1.769318 -0.472341 -0.471897 -0.412571 0 1 2 3 4 F Se F F F -0.275350 1.279666 -0.364935 -0.364153 -0.275227 0 1 2 3 4 F Se F F F 9.4125 32.2307 9.4723 9.4719 9.4126 9.0000 34.0000 9.0000 9.0000 9.0000 -0.4125 1.7693 -0.4723 -0.4719 -0.4126 0.9583 3.3558 0.9045 0.9048 0.9581 0.9583 3.3558 0.9045 0.9048 0.9581 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8636 0.8141 0.8147 0.8635 0 1 1 2 1 3 1 4 -0.001317022 -2799.023755437092 1.93862 -2.60695 -0.66833 0.31059 -0.41946 -0.10887 -0.10446 0.14242 0.03796 0.67820 1.72385