Orca 6.0.1 RELEASE 1 2 3 7s4p1d 4s 7s4p1d 3s2p1d 2s 3s2p1d 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 C C C H C C H C H H N N C H H H C H H H C C C C C C C H H H H H 1 1 1 2 1 1 2 1 2 2 3 3 1 2 2 2 1 2 2 2 1 1 1 1 1 1 1 2 2 2 2 2 208.1738999999999 AuxInfo=1/0/N:13,17,27,25,26,5,2,23,24,8,1,21,22,6,3,12,11/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.2/rA:32nC3C3C3HC3C3HC3HHNN2CHHHCHHHC2C3C3C3C3C3C3HHHHH/rB:s1;s1;s2;s2;s3;s5;s5s6;s8;s1;s3;s6;s12;s13;s13;s13;s11;s17;s17;s17;s11;s21;s22;s22;s23;s24;s25s26;s23;s24;s25;s26;s27;/rC:1.4224,-2.9082,-1.8916;2.7052,-3.4584,-1.8559;1.1146,-1.8025,-1.0964;2.9447,-4.3187,-2.4746;3.6803,-2.9029,-1.025;2.0896,-1.247,-.2655;4.6783,-3.331,-.9972;3.3724,-1.7972,-.2298;4.131,-1.365,.4167;.6638,-3.3404,-2.5381;-.236,-1.2232,-1.134;1.7656,-.0829,.5717;2.5096,.4013,1.7434;2.9348,-.4298,2.3174;3.3373,1.056,1.4479;1.8624,.9721,2.4191;-1.5646,-1.5457,-1.6742;-2.2348,-.6797,-1.6285;-1.5035,-1.8609,-2.7221;-2.0373,-2.3589,-1.1119;;-.9431,.0948,1.2137;-2.3372,.1393,1.0438;-.434,.1393,2.5226;-3.191,.2251,2.1421;-1.2873,.2251,3.6214;-2.6701,.2684,3.4363;-2.7529,.1062,.0415;.64,.1062,2.6778;-4.2656,.2582,1.9863;-.8708,.2582,4.6241;-3.3352,.3353,4.2922; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 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 RI-approximation to the Coulomb term is turned on functions 1430 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName BI+2 HFTyp RHF Charge 1 Mult 1 NEL 118 Dim 268 ENuc 1106.5344252143 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 100 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 300 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 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 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 RI-approximation to the Coulomb term is turned on functions 1430 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName BI+2 HFTyp RHF Charge 1 Mult 1 NEL 118 Dim 268 ENuc 1142.4151384988 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 300 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 PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c Opt Freq CPCM(acetonitrile) pal nprocs=16 end %maxcore 1000 %basis newgto Fe "DKH-def2-TZVP" end end 6 6 6 1 6 6 1 6 1 1 7 7 6 1 1 1 6 1 1 1 6 6 6 6 6 6 6 1 1 1 1 1 208.1738999999999 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autotrahiter 100 geom maxiter 200 208.1738999999999 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( 0.0s) Cavity surface points 2800 Cavity Volume 1895.6057 Cavity Surface-area 973.9721 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s 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 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 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 -394.5672 -394.5639 -282.0061 -280.3021 -280.2942 -279.6831 -279.5935 -279.5928 -279.1447 -279.1433 -279.1353 -279.1329 -278.9393 -278.9343 -278.9341 -278.8813 -278.8804 -30.3854 -27.1592 -24.8676 -24.3394 -22.5031 -22.2212 -21.6645 -21.3596 -20.9896 -19.9278 -18.8247 -18.4033 -17.4676 -17.2986 -16.9475 -15.6488 -15.4930 -15.2247 -14.9077 -13.9527 -13.8926 -13.3568 -13.3371 -13.2132 -13.1564 -13.0933 -12.5697 -12.4343 -11.9016 -11.8652 -11.8189 -11.1516 -10.9734 -10.6032 -10.5957 -10.4984 -10.2202 -9.5386 -8.2655 -7.9040 -7.5223 -7.4292 -1.9488 -0.7407 -0.7274 -0.3411 0.2714 1.6831 2.0102 2.2095 2.5005 2.9922 3.0759 1.0000000 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 C C C H C C H C H H N N C H H H C H H H C C C C C C C H H H H H -0.240610 -0.173117 0.210921 0.202010 -0.172805 0.210761 0.201959 -0.240482 0.205343 0.205302 -0.290010 -0.290627 -0.374278 0.234797 0.234690 0.244126 -0.374426 0.244011 0.234744 0.234851 0.378658 -0.102919 -0.156072 -0.156523 -0.167017 -0.167247 -0.153725 0.207655 0.207823 0.200574 0.200565 0.201070 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 C C C H C C H C H H N N C H H H C H H H C C C C C C C H H H H H -0.145121 -0.135748 0.010043 0.168376 -0.135720 0.010029 0.168352 -0.145148 0.176842 0.176830 0.064598 0.064492 -0.288440 0.170965 0.172197 0.172711 -0.288413 0.172740 0.170919 0.172185 0.131205 -0.082330 -0.115600 -0.115700 -0.137306 -0.137328 -0.121558 0.171572 0.171565 0.167841 0.167824 0.167124 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 C C C H C C H C H H N N C H H H C H H H C C C C C C C H H H H H 6.2406 6.1731 5.7891 0.7980 6.1728 5.7892 0.7980 6.2405 0.7947 0.7947 7.2900 7.2906 6.3743 0.7652 0.7653 0.7559 6.3744 0.7560 0.7653 0.7651 5.6213 6.1029 6.1561 6.1565 6.1670 6.1672 6.1537 0.7923 0.7922 0.7994 0.7994 0.7989 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 7.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2406 -0.1731 0.2109 0.2020 -0.1728 0.2108 0.2020 -0.2405 0.2053 0.2053 -0.2900 -0.2906 -0.3743 0.2348 0.2347 0.2441 -0.3744 0.2440 0.2347 0.2349 0.3787 -0.1029 -0.1561 -0.1565 -0.1670 -0.1672 -0.1537 0.2077 0.2078 0.2006 0.2006 0.2011 3.8230 3.8517 3.8656 0.9294 3.8519 3.8656 0.9294 3.8230 0.9340 0.9340 3.3926 3.3922 3.6995 0.9165 0.9203 0.9194 3.6995 0.9194 0.9166 0.9202 3.7741 3.9254 3.8493 3.8497 3.8589 3.8591 3.8506 0.9286 0.9285 0.9288 0.9289 0.9287 3.8230 3.8517 3.8656 0.9294 3.8519 3.8656 0.9294 3.8230 0.9340 0.9340 3.3926 3.3922 3.6995 0.9165 0.9203 0.9194 3.6995 0.9194 0.9166 0.9202 3.7741 3.9254 3.8493 3.8497 3.8589 3.8591 3.8506 0.9286 0.9285 0.9288 0.9289 0.9287 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 1.4407 1.3283 0.1060 0.9431 0.9370 1.3727 1.3545 1.0803 0.9371 1.4407 1.3284 1.0801 0.9430 0.9080 1.3074 0.9079 1.3072 0.9246 0.9227 0.9180 0.9181 0.9245 0.9227 1.0271 1.3839 1.3840 1.4118 0.9369 1.4119 0.9368 1.4148 0.9381 1.4147 0.9381 0.9398 0 1 0 2 0 7 0 9 1 3 1 4 2 5 2 10 4 6 4 7 5 7 5 11 7 8 10 16 10 20 11 12 11 20 12 13 12 14 12 15 16 17 16 18 16 19 20 21 21 22 21 23 22 24 22 27 23 25 23 28 24 26 24 29 25 26 25 30 26 31 -0.036060177 -689.033158320921 -1.445664991 1.425402412 -0.020262580 0.856088877 -0.844910261 0.011178617 1.207240951 -1.190131001 0.017109950 SCF 0.028779923 0.073152752 298.15 1.00 223.30 -689.03315832 0.27195035 0.01121030 0.00141627 0.00141627 -688.74716513 0.01404285 0.27195035 0.28599319 -688.74716513 0.00094421 -688.74622092 0.00000000 0.01915195 0.01545960 0.02000899 0.05462055 -688.74622092 -0.05462055 -688.80084147 0.23231685