Orca 3.0.1 RELEASE 1 2 3 17s11p7d1f 11s6p2d1f 5s1p 6s4p4d1f 5s3p2d1f 3s1p 0 1 2 3 Fe O H H 1 2 3 3 71.8444 Method DFT(GTOs) Exchange PBE XKappa 0.804000 Correlation PBE LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 6.900000 IntName run HFTyp UHF Charge 1 Mult 6 NEL 35 Dim 88 ENuc 84.4492814110 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 3.162e-03 Time for diagonalization 0.004 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 0.005 sec Method DFT(GTOs) Exchange PBE XKappa 0.804000 Correlation PBE LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 6.900000 IntName run HFTyp UHF Charge 1 Mult 6 NEL 35 Dim 88 ENuc 84.4497279012 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 3.162e-03 Time for diagonalization 0.003 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 0.004 sec 1 6 PBE0 def2-TZVP TightSCF Opt Freq PAL NPROCS 8 END -1339.486556378573 0 1 2 3 Fe O H H 0.803300 -0.088092 0.142450 0.142342 3.824588 1.172825 0.001283 0.001304 0 1 2 3 Fe O H H 25.0058 8.2827 0.8554 0.8561 26.0000 8.0000 1.0000 1.0000 0.9942 -0.2827 0.1446 0.1439 5.6681 2.4960 0.9801 0.9803 2.3933 1.9112 0.9800 0.9802 3.2748 0.5848 0.0001 0.0001 1.8853 0.2540 0.2541 0.7132 0 1 0 2 0 3 2 3 1.0000000 5.0000000 0 1 2 3 Fe O H H 0.994151 -0.282675 0.144644 0.143880 3.837677 1.178956 -0.008391 -0.008243 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 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 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134.3746 134.4873 137.8276 137.8901 152.1588 164.3508 164.4889 169.0815 169.4621 184.9627 1176.1881 DOWN 1.0000000 5.0000000 0 1 2 3 Fe O H H 0.994034 -0.282639 0.144686 0.143918 3.837621 1.179017 -0.008393 -0.008245 0 1 2 3 Fe O H H 0.803229 -0.088074 0.142480 0.142365 3.824525 1.172879 0.001287 0.001309 0 1 2 3 Fe O H H 25.0060 8.2826 0.8553 0.8561 26.0000 8.0000 1.0000 1.0000 0.9940 -0.2826 0.1447 0.1439 5.6681 2.4960 0.9801 0.9803 2.3934 1.9112 0.9800 0.9802 3.2747 0.5848 0.0001 0.0001 1.8852 0.2540 0.2542 0.7131 0 1 0 2 0 3 2 3 -1339.486556443243 -2.08716 0.51634 -1.57082 2.30051 -0.57079 1.72971 0.14602 -0.02372 0.12230 2.33973 5.94712 298.15 1.00 73.86 -1339.48655644 0.01570642 0.00133546 0.00141627 0.00141627 -1339.46668202 0.00416800 0.01570642 0.01987442 -1339.46668202 0.00094421 -1339.46573781 -1339.46573781 -0.02987694 -1339.49561475 -0.00905831