Orca 6.1.1 RELEASE 1 2 3 4 17s11p7d1f 11s6p2d1f 5s1p 11s6p2d1f 6s4p4d1f 5s3p2d1f 3s1p 5s3p2d1f 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 Fe C H C C C H C C C H C H C C H H H H N C C H H C H H H 1 2 3 2 2 2 3 2 2 2 3 2 3 2 2 3 3 3 3 4 2 2 3 3 2 3 3 3 225.99079999999992 AuxInfo=1/0/N:6,14,10,15,2,9,12,4,22,21,25,8,5,20;1/E:(1,2)(3,4)(5,6)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.2;/rA:28nFeCHCCCHCCCHCHCCHHHHN2C3CHHCHHH/rB:s1;s2;s1;s1s4;s1s2;s6;s1s2;s1s8;s1;s10;s1s5s10;s12;s1s6s9;s1s4s10;s4;s9;s15;s14;;s20;s8s21;s22;s22;s5s20;s25;s25;s21;/rC:-1.1966,1.3809,1.9454;-1.2764,.4906,3.7953;-1.6104,-.5162,3.997;-.5939,1.7822,.019;-.7262,.3688,.1766;-2.0959,1.6591,3.7427;-3.1648,1.6913,3.8903;.0736,.8795,3.5487;.0779,2.285,3.2869;-2.7675,1.3486,.6593;-3.7967,1.4815,.9576;-2.0664,.1061,.5907;-2.4738,-.8676,.8194;-1.2571,2.7704,3.4281;-1.8544,2.388,.3068;.3107,2.297,-.2701;.9462,2.8765,3.0362;-2.0718,3.4454,.2891;-1.5787,3.792,3.2925;.7622,-1.1073,1.3447;1.3888,-.2006,1.9793;1.2681,-.0581,3.4606;2.149,.3866,3.9264;1.0326,-1.0116,3.9335;.3782,-.6553,-.0013;1.2152,-.185,-.5321;.0263,-1.504,-.5902;1.8054,.6775,1.4658;/R:/0/N:22,21,25,6,14,10,15,2,9,12,4,8,5,1,20/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,14.10,15.2 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.100000 ScalDFX 0.900000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 5.200000 RI-approximation to the Coulomb term is turned on functions 918 RIJ-COSX (HFX calculated with COS-X)) on IntName FeCp2-NC2-mecp HFTyp UHF Charge 0 Mult 5 NEL 124 Dim 557 ENuc 1415.0547991947 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 50 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 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 TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.100000 ScalDFX 0.900000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 5.200000 RI-approximation to the Coulomb term is turned on functions 918 RIJ-COSX (HFX calculated with COS-X)) on IntName FeCp2-NC2-mecp_PES2 HFTyp UHF Charge 0 Mult 1 NEL 124 Dim 557 ENuc 1415.0547991947 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 50 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 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 TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.100000 ScalDFX 0.900000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 5.200000 RI-approximation to the Coulomb term is turned on functions 918 RIJ-COSX (HFX calculated with COS-X)) on IntName FeCp2-NC2-mecp HFTyp UHF Charge 0 Mult 5 NEL 124 Dim 557 ENuc 1347.9053362043 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 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 TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.100000 ScalDFX 0.900000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 5.200000 RI-approximation to the Coulomb term is turned on functions 918 RIJ-COSX (HFX calculated with COS-X)) on IntName FeCp2-NC2-mecp_PES2 HFTyp UHF Charge 0 Mult 1 NEL 124 Dim 557 ENuc 1347.9053362043 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 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 0 5 TPSSh D4 def2-TZVP def2/J SurfCrossOpt SurfCrossNumFreq cpcm(THF) pal nprocs 16 end mecp mult 1 geom maxiter 200 225.99079999999992 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1.3200 1.8600 Element-dependent radii Solvent: TETRAHYDROFURAN Calculating surface done! ( 0.0s) Cavity surface points 2366 Cavity Volume 1693.8269 Cavity Surface-area 826.3306 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s 0.884035 0.0 0.000000 0.884035 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 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 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -6961.4238 -811.9455 -698.8887 -698.5426 -698.5119 -387.5077 -276.2645 -275.9180 -275.5738 -275.4741 -275.4241 -275.3875 -275.2977 -275.2936 -275.2849 -275.2778 -275.2682 -275.2672 -275.2540 -91.3912 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -6961.4238 -811.9450 -698.8873 -698.5429 -698.5117 -387.5142 -276.2605 -275.9209 -275.6146 -275.4311 -275.4216 -275.3665 -275.3196 -275.3134 -275.3034 -275.2780 -275.2668 -275.2549 -275.2304 -91.3899 -58.5538 -57.7474 -57.7194 -24.5856 -23.3101 -23.1980 -20.6570 -19.4205 -18.6717 -18.6519 -17.9475 -17.1603 -14.9690 -14.3673 -14.2837 -14.0501 -13.9518 -13.3518 -13.1822 -12.5318 -11.9471 -11.2804 -10.6941 -10.3091 -10.2725 -10.1964 -10.1299 -10.0306 -9.8115 -9.7314 -9.5259 -9.2158 -9.0851 -7.8951 -7.0201 -6.9571 -6.6907 -6.3285 -5.8924 -5.4725 -5.0337 -4.8938 -1.6778 -1.5587 -0.8099 0.7961 0.9398 1.0075 1.1278 1.3225 1.6144 1.6743 1.8711 DOWN 0.0000000 -0.0000000 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 Fe C H C C C H C C C H C H C C H H H H N C C H H C H H H 0.285095 -0.237409 0.129830 -0.190359 0.075796 -0.188590 0.138436 0.079133 -0.194589 -0.179859 0.136084 -0.211129 0.132039 -0.174187 -0.180564 0.133667 0.132746 0.136829 0.134328 -0.275436 -0.121099 -0.059564 0.117178 0.100182 -0.057643 0.106222 0.120394 0.112469 0.001023 0.069442 -0.004542 -0.060174 0.077405 -0.045548 0.003079 -0.072762 0.038385 0.026265 -0.001533 -0.054060 0.003605 -0.007704 0.028996 0.004228 -0.002945 -0.002109 0.000467 -0.014379 0.013049 0.004460 -0.002093 -0.000920 -0.003607 0.000482 0.001852 -0.000364 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 Fe C H C C C H C C C H C H C C H H H H N C C H H C H H H 0.005919 -0.124742 0.150028 -0.119922 -0.154889 -0.153038 0.147732 -0.140918 -0.107082 -0.148655 0.146766 -0.113080 0.149769 -0.144356 -0.149347 0.149069 0.149441 0.147236 0.146899 0.091914 -0.205395 -0.192257 0.148341 0.153100 -0.236707 0.136705 0.135496 0.131973 0.000948 0.041225 0.000275 -0.036858 0.049192 -0.026796 -0.000072 -0.046076 0.024108 0.015841 -0.000087 -0.032188 -0.000100 -0.005963 0.018176 -0.000223 0.000089 0.000033 0.000104 -0.010202 0.008523 -0.004272 -0.001223 -0.000358 0.004744 0.000084 0.000978 0.000098 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 Fe C H C C C H C C C H C H C C H H H H N C C H H C H H H 25.7149 6.2374 0.8702 6.1904 5.9242 6.1886 0.8616 5.9209 6.1946 6.1799 0.8639 6.2111 0.8680 6.1742 6.1806 0.8663 0.8673 0.8632 0.8657 7.2754 6.1211 6.0596 0.8828 0.8998 6.0576 0.8938 0.8796 0.8875 26.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 7.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.2851 -0.2374 0.1298 -0.1904 0.0758 -0.1886 0.1384 0.0791 -0.1946 -0.1799 0.1361 -0.2111 0.1320 -0.1742 -0.1806 0.1337 0.1327 0.1368 0.1343 -0.2754 -0.1211 -0.0596 0.1172 0.1002 -0.0576 0.1062 0.1204 0.1125 4.8925 3.8899 0.9849 3.8001 3.6505 3.8259 0.9762 3.7137 3.8166 3.8227 0.9763 3.8802 0.9826 3.8035 3.8249 0.9808 0.9803 0.9778 0.9776 2.9471 4.1792 3.8471 0.9703 1.0029 3.9687 0.9776 0.9614 0.9866 3.7133 3.8851 0.9848 3.7961 3.6430 3.8237 0.9762 3.7069 3.8144 3.8216 0.9763 3.8769 0.9826 3.8029 3.8236 0.9808 0.9803 0.9777 0.9776 2.9468 4.1790 3.8471 0.9703 1.0029 3.9687 0.9776 0.9614 0.9866 1.1792 0.0047 0.0000 0.0040 0.0075 0.0022 0.0000 0.0068 0.0022 0.0011 0.0000 0.0033 0.0000 0.0006 0.0013 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3863 0.3554 0.2522 0.3917 0.2470 0.3306 0.3714 0.3557 0.3635 0.3893 0.9570 1.2059 1.2247 1.1960 1.2005 0.9736 1.2129 1.0255 0.9604 1.2205 1.1848 1.0082 1.2108 0.9831 0.9605 1.2303 1.2237 0.9632 0.9719 0.9635 1.9852 0.9144 1.0090 0.9482 0.9369 0.9234 0.9471 0.9516 0 1 0 3 0 4 0 5 0 7 0 8 0 9 0 11 0 13 0 14 1 2 1 5 1 7 3 4 3 14 3 15 4 11 4 24 5 6 5 13 7 8 7 21 8 13 8 16 9 10 9 11 9 14 11 12 13 18 14 17 19 20 19 24 20 21 20 27 21 22 21 23 24 25 24 26 -0.047924902 -1821.984071671731 4.934258223 -4.469479943 0.464778280 -1.840642790 2.430251651 0.589608862 -0.641735435 0.590856913 -0.050878522 SCF 0.752493245 1.912685825 298.15 1.00 239.10 -1821.98399986 0.22060142 0.01023295 0.00141627 0.00141627 -1821.75033295 0.01306550 0.22060142 0.23366691 -1821.75033295 0.00094421 -1821.74938874 0.00151960 0.01786514 0.01490747 0.02010585 0.05439806 -1821.74938874 -0.05439806 -1821.80378679 0.18021307