Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 F C C O H H H 1 2 2 3 4 4 4 59.0192032 AuxInfo=1/0/N:3,2,1,4/CRV:2.3,4.1/rA:7nFC3CO1HHH/rB:s1;s2;s2;s3;s3;s3;/rC:1.488,-.9383,.3019;.8223,.1835,-.0324;-.6517,-.0507,-.0024;1.4115,1.1694,-.2959;-.9661,-.3438,.9994;-1.1853,.8473,-.2979;-.9189,-.8676,-.6729; 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 229 RIJ-ON(X) (HFX calculated with O(N)) on functions 229 RIJ-COSX (HFX calculated with COS-X)) on IntName C2FH3O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 66 ENuc 119.2304629622 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 7.150e-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 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 229 RIJ-ON(X) (HFX calculated with O(N)) on functions 229 RIJ-COSX (HFX calculated with COS-X)) on IntName C2FH3O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 66 ENuc 119.2293203179 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 7.145e-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 9 6 6 8 1 1 1 59.0192032 AuxInfo=1/0/N:3,2,1,4/CRV:2.3,4.1/rA:7nFC3CO1HHH/rB:s1;s2;s2;s3;s3;s3;/rC:1.488,-.9383,.3019;.8223,.1835,-.0324;-.6517,-.0507,-.0024;1.4115,1.1694,-.2959;-.9661,-.3438,.9994;-1.1853,.8473,-.2979;-.9189,-.8676,-.6729; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -252.581601153422 0 1 2 3 4 5 6 F C C O H H H -0.157598 0.207497 -0.397980 -0.133942 0.163212 0.156341 0.162470 0 1 2 3 4 5 6 F C C O H H H 9.3042 5.3887 6.7825 8.3160 0.7351 0.7376 0.7358 9.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 -0.3042 0.6113 -0.7825 -0.3160 0.2649 0.2624 0.2642 1.1013 4.1049 3.6818 2.2894 0.8949 0.8967 0.8952 1.1013 4.1049 3.6818 2.2894 0.8949 0.8967 0.8952 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9956 0.9582 2.1721 0.8980 0.9067 0.8986 0 1 1 2 1 3 2 4 2 5 2 6 -0.0000000 0 1 2 3 4 5 6 F C C O H H H -0.304232 0.611257 -0.782469 -0.316005 0.264859 0.262390 0.264199 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 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 -683.5764 -531.0600 -289.0001 -284.8776 -37.3524 -32.3988 -23.6126 -18.7788 -16.1349 -15.7994 -15.5028 -13.5016 -13.3851 -12.5922 -11.7136 -10.0858 0.6302 4.0108 4.8558 5.5468 5.7126 7.5765 9.5527 13.0773 13.4313 15.1212 15.1413 15.5045 18.5523 21.0216 24.9146 25.8785 27.2424 27.9571 29.5312 29.6552 31.5862 32.5590 32.6693 33.2025 34.4173 35.2856 38.1918 40.7454 43.4389 45.5009 48.9682 49.2635 51.0529 53.2694 53.3248 55.4849 57.7897 59.3013 61.4906 65.7088 66.6148 73.5050 76.4510 79.6828 81.6605 84.2194 371.6066 382.8622 698.4472 891.6029 59.0192032 AuxInfo=1/0/N:3,2,1,4/CRV:2.3,4.1/rA:7nFC3CO1HHH/rB:s1;s2;s2;s3;s3;s3;/rC:1.4885,-.9388,.2998;.8221,.1836,-.0312;-.6517,-.0508,-.0023;1.4111,1.1697,-.2951;-.9668,-.3427,.9997;-1.1847,.8472,-.299;-.9187,-.8683,-.672; -252.59227392 119.23046296 -371.82273688 -583.22704772 211.40431084 -503.60430829 251.01203437 2.00629547 16.000000891905 16.000000891905 32.000001783809 -16.624334110829 -1.433532515462 -18.057866626291 -0.001863817 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 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 -683.5763 -531.0595 -288.9999 -284.8773 -37.3510 -32.3977 -23.6137 -18.7782 -16.1349 -15.7987 -15.5022 -13.5018 -13.3857 -12.5925 -11.7126 -10.0853 0.6295 4.0106 4.8543 5.5456 5.7136 7.5767 9.5535 13.0776 13.4312 15.1207 15.1404 15.5057 18.5516 21.0211 24.9156 25.8784 27.2411 27.9560 29.5306 29.6558 31.5872 32.5602 32.6691 33.2038 34.4160 35.2853 38.1897 40.7442 43.4446 45.4928 48.9712 49.2649 51.0543 53.2613 53.3365 55.4848 57.7886 59.2974 61.4900 65.7107 66.6191 73.5025 76.4503 79.6826 81.6588 84.2194 371.6029 382.8661 698.4453 891.6022 -0.0000000 0 1 2 3 4 5 6 F C C O H H H -0.304267 0.611324 -0.782512 -0.316071 0.264811 0.262437 0.264278 0 1 2 3 4 5 6 F C C O H H H -0.157650 0.207527 -0.397966 -0.134011 0.163209 0.156393 0.162499 0 1 2 3 4 5 6 F C C O H H H 9.3043 5.3887 6.7825 8.3161 0.7352 0.7376 0.7357 9.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 -0.3043 0.6113 -0.7825 -0.3161 0.2648 0.2624 0.2643 1.1013 4.1049 3.6818 2.2893 0.8949 0.8967 0.8952 1.1013 4.1049 3.6818 2.2893 0.8949 0.8967 0.8952 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9956 0.9583 2.1720 0.8980 0.9067 0.8985 0 1 1 2 1 3 2 4 2 5 2 6 -0.001863837 -252.581600610458 -5.76623 4.69670 -1.06953 0.48123 -0.88515 -0.40391 -0.27368 0.36459 0.09090 1.14686 2.91509