Orca 3.0.1 RELEASE 1 2 3 4 14s9p5d1f 7s4p1d 7s4p1d 4s1p 5s3p2d1f 3s2p1d 3s2p1d 2s1p 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 Fe N N N N N N N N N N N N N N N N N N N N N N N N C C C C C C H H H H H H H H H H H H 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 464.07000000000005 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1691 RIJ-COSX (HFX calculated with COS-X)) on IntName run HFTyp UHF Charge 2 Mult 5 NEL 240 Dim 511 ENuc 3945.1650949022 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 2.477e-03 Time for diagonalization 0.146 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.203 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1691 RIJ-COSX (HFX calculated with COS-X)) on IntName run HFTyp UHF Charge 2 Mult 5 NEL 240 Dim 511 ENuc 3953.4794460552 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 2.426e-03 Time for diagonalization 0.134 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.190 sec 2 5 B3LYP def2-SVP TightSCF Opt D3 RIJCOSX freq PAL NPROCS 8 END MaxCore 4000 464.07000000000005 464.07000000000005 464.07000000000005 464.07000000000005 464.07000000000005 464.07000000000005 464.07000000000005 464.07000000000005 464.07000000000005 464.07000000000005 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1.0000 1.0000 1.0000 0.8785 -0.2464 -0.2464 -0.2460 -0.2460 -0.2505 -0.2505 0.0181 0.0181 -0.0314 -0.0314 -0.0786 -0.0786 0.0171 0.0171 -0.0298 -0.0298 -0.0784 -0.0784 0.0192 0.0192 -0.0346 -0.0346 -0.0709 -0.0709 0.2350 0.2350 0.2266 0.2266 0.2309 0.2309 0.0917 0.0917 0.1997 0.1997 0.0959 0.0959 0.1991 0.1991 0.0934 0.0934 0.2007 0.2007 5.8609 3.1398 3.1398 3.1479 3.1479 3.1433 3.1433 2.8203 2.8203 3.5106 3.5106 2.8937 2.8937 2.8177 2.8177 3.5088 3.5088 2.8861 2.8861 2.8221 2.8221 3.5099 3.5099 2.8861 2.8861 3.8452 3.8452 3.8438 3.8438 3.8451 3.8451 1.0271 1.0271 0.9698 0.9698 1.0287 1.0287 0.9699 0.9699 1.0283 1.0283 0.9692 0.9692 2.3030 3.1388 3.1388 3.1469 3.1469 3.1422 3.1422 2.8203 2.8203 3.5106 3.5106 2.8937 2.8937 2.8177 2.8177 3.5088 3.5088 2.8861 2.8861 2.8220 2.8220 3.5099 3.5099 2.8861 2.8861 3.8452 3.8452 3.8438 3.8438 3.8451 3.8451 1.0271 1.0271 0.9698 0.9698 1.0287 1.0287 0.9699 0.9699 1.0283 1.0283 0.9692 0.9692 3.5579 0.0010 0.0010 0.0010 0.0010 0.0011 0.0011 0.0000 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N N N N N N N N N N N N N N C C C C C C H H H H H H H H H H H H 0.878546 -0.246445 -0.246445 -0.245973 -0.245973 -0.250546 -0.250546 0.018053 0.018053 -0.031366 -0.031366 -0.078594 -0.078594 0.017135 0.017135 -0.029799 -0.029799 -0.078407 -0.078407 0.019225 0.019225 -0.034626 -0.034626 -0.070862 -0.070862 0.234996 0.234996 0.226626 0.226626 0.230914 0.230914 0.091710 0.091710 0.199682 0.199682 0.095860 0.095860 0.199102 0.199102 0.093354 0.093354 0.200689 0.200689 3.831973 0.021548 0.021548 0.017201 0.017201 0.021051 0.021051 0.001696 0.001696 0.001431 0.001431 0.000404 0.000404 0.001673 0.001673 0.001394 0.001394 0.000886 0.000886 0.002091 0.002091 0.001159 0.001159 0.001352 0.001352 0.002391 0.002391 0.004828 0.004828 0.002792 0.002792 0.000218 0.000218 0.000579 0.000579 0.000031 0.000031 0.000541 0.000541 0.000134 0.000134 0.000615 0.000615 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 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0.002076 0.002076 0.001509 0.001510 0.000782 0.000782 0.002355 0.002355 0.001035 0.001036 0.000602 0.000602 0.003872 0.003872 0.005188 0.005188 0.003155 0.003156 0.000138 0.000138 0.000429 0.000429 0.000146 0.000146 0.000378 0.000378 0.000096 0.000096 0.000390 0.000390 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 Fe N N N N N N N N N N N N N N N N N N N N N N N N C C C C C C H H H H H H H H H H H H 25.1258 7.2483 7.2483 7.2512 7.2512 7.2536 7.2536 6.9801 6.9801 7.0399 7.0399 7.0694 7.0694 6.9821 6.9821 7.0366 7.0366 7.0768 7.0768 6.9840 6.9840 7.0387 7.0387 7.0816 7.0815 5.7805 5.7805 5.7651 5.7651 5.7753 5.7753 0.8971 0.8971 0.7946 0.7946 0.8989 0.8989 0.7953 0.7953 0.8938 0.8938 0.7943 0.7943 26.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8742 -0.2483 -0.2483 -0.2512 -0.2512 -0.2536 -0.2536 0.0199 0.0199 -0.0399 -0.0399 -0.0694 -0.0694 0.0179 0.0179 -0.0366 -0.0366 -0.0768 -0.0768 0.0160 0.0160 -0.0387 -0.0387 -0.0816 -0.0815 0.2195 0.2195 0.2349 0.2349 0.2247 0.2247 0.1029 0.1029 0.2054 0.2054 0.1011 0.1011 0.2047 0.2047 0.1062 0.1062 0.2057 0.2057 5.8650 3.1442 3.1442 3.1507 3.1507 3.1377 3.1377 2.8224 2.8224 3.5052 3.5052 2.8881 2.8881 2.8179 2.8179 3.5077 3.5077 2.9024 2.9024 2.8201 2.8201 3.4991 3.4991 2.8820 2.8820 3.8321 3.8321 3.8428 3.8428 3.8201 3.8201 1.0233 1.0233 0.9666 0.9666 1.0249 1.0249 0.9666 0.9666 1.0345 1.0345 0.9662 0.9662 2.3202 3.1431 3.1431 3.1497 3.1497 3.1366 3.1366 2.8224 2.8224 3.5052 3.5052 2.8881 2.8881 2.8179 2.8179 3.5077 3.5077 2.9024 2.9024 2.8201 2.8201 3.4991 3.4991 2.8820 2.8820 3.8321 3.8321 3.8428 3.8428 3.8201 3.8201 1.0233 1.0233 0.9666 0.9666 1.0249 1.0249 0.9666 0.9666 1.0345 1.0345 0.9662 0.9662 3.5447 0.0011 0.0011 0.0010 0.0010 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3383 0.3384 0.3544 0.3544 0.3380 0.3380 1.1948 1.4662 1.1948 1.4662 1.1909 1.4596 1.1909 1.4596 1.1849 1.4679 1.1849 1.4679 1.1568 1.5038 1.1568 1.5038 1.2720 0.9241 1.2720 0.9241 1.1525 1.5014 1.1525 1.5014 1.2805 0.9238 1.2805 0.9238 1.1581 1.4987 1.1581 1.4987 1.2678 0.9234 1.2678 0.9234 0.9621 0.9621 0.9624 0.9624 0.9540 0.9540 0 1 0 2 0 3 0 4 0 5 0 6 1 11 1 25 2 12 2 26 3 17 3 27 4 18 4 28 5 23 5 29 6 24 6 30 7 9 7 11 8 10 8 12 9 25 9 33 10 26 10 34 13 15 13 17 14 16 14 18 15 27 15 37 16 28 16 38 19 21 19 23 20 22 20 24 21 29 21 41 22 30 22 42 25 31 26 32 27 35 28 36 29 39 30 40 -0.108143921 -2810.862466385677 0.00023 -0.00015 0.00008 -0.00013 0.00009 -0.00004 0.00010 -0.00005 0.00005 0.00010 0.00027 298.15 1.00 476.18 -2810.86246639 0.29579546 0.02302695 0.00141627 0.00141627 -2810.54081143 0.02585949 0.29579546 0.32165495 -2810.54081143 0.00094421 -2810.53986722 -2810.53986722 -0.08633881 -2810.62620603 0.23626035