Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 141 C1[X(C24H16FeN4O4)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 464.12619999999976 0 5 AuxInfo=1/0/N:38,39,37,40,35,34,42,36,41,33;22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;/rA:49FeO1C3O1C3C3C3C3C3C3O1O1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423456/Gau-29856.inp" -scrdir="/localscratch/423456/" chk=Fe_3a1_26_VAC_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Fe_3a1_26_VAC/Fe_3a1_26_VAC.com auto ge 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 56 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 55.9349393 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18721 NPrTT= 105750 LenC2= 13739 LenP2D= 43386. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 589 RedAO= T EigKep= 5.02D-05 NBF= 589 NBsUse= 589 1.00D-06 EigRej= -1.00D+00 NBFU= 589 (5D, 7F) 14 15 16 27 28 29 30 31 32 43 44 45 46 47 48 49 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 34 35 36 37 38 39 40 41 42 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 26 33 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 459 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464.12619999999976 AuxInfo=1/0/N:38,39,37,40,35,34,42,36,41,33;22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;/rA:49FeO1C3O1C3C3C3C3C3C3O1O1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.242515 0.000000 3.018317 1.255599 0.000000 2.181928 2.260855 1.289582 0.000000 3.021329 2.395504 1.511535 2.366065 0.000000 4.354164 2.944757 2.586353 3.680204 1.396417 0.000000 4.883857 4.334016 3.833200 4.759355 2.399869 1.398754 0.000000 4.354234 5.072864 4.261188 4.866685 2.756759 2.420548 1.398757 0.000000 3.021428 4.710758 3.652878 3.921314 2.334073 2.756757 2.399868 1.396415 0.000000 3.018516 5.913948 4.738009 4.638173 3.652921 4.261237 3.833252 2.586403 1.511587 0.000000 2.182198 5.885823 4.638177 4.189461 3.921333 4.866697 4.759360 3.680201 2.366069 1.289534 0.000000 4.242763 7.048990 5.913939 5.885832 4.710780 5.072875 4.334018 2.944755 2.395524 1.255619 2.260869 0.000000 2.127042 3.532305 2.382877 2.586232 1.340669 2.385425 2.756845 2.385419 1.340658 2.382901 2.586239 3.532319 0.000000 5.173660 2.706137 2.837242 4.090355 2.156707 1.083784 2.170346 3.412286 3.840113 5.342534 5.903463 6.149045 3.361137 0.000000 5.968730 5.043141 4.733811 5.753349 3.389145 2.157548 1.084879 2.157553 3.389146 4.733866 5.753354 5.043140 3.841724 2.507219 0.000000 5.173767 6.149034 5.342485 5.903448 3.840115 3.412284 2.170345 1.083783 2.156708 2.837286 4.090347 2.706124 3.361129 4.325095 2.507222 0.000000 2.211128 4.901233 3.857140 3.135065 3.925855 5.097085 5.590092 5.097060 3.925831 3.857152 3.135170 4.901271 3.235518 5.835699 6.602911 5.835662 0.000000 3.185459 4.938064 4.031486 3.710431 3.864626 4.759239 5.147395 4.760787 3.866473 4.035175 3.714064 4.942544 3.369167 5.446029 6.052160 5.448448 1.360906 0.000000 4.489700 5.944069 5.195581 4.893451 5.108234 5.865990 6.209919 5.867708 5.110146 5.199498 4.897227 5.949160 4.715342 6.452533 7.011742 6.455325 2.401089 1.379667 0.000000 4.983862 6.802880 6.052416 5.497952 6.178050 7.084670 7.496975 7.085329 6.178788 6.054032 5.499632 6.805032 5.705470 7.667824 8.347988 7.668914 2.775690 2.392173 1.407346 0.000000 6.398068 8.003886 7.352028 6.832708 7.503098 8.328494 8.712381 8.329322 7.503993 7.353973 6.834667 8.006555 7.084876 8.851417 9.497480 8.852810 4.193527 3.728779 2.503084 1.420628 0.000000 7.087229 8.925141 8.266317 7.589208 8.545252 9.477023 9.910706 9.477115 8.545359 8.266621 7.589610 8.925582 8.071861 10.009118 10.743109 10.009275 4.967234 4.806719 3.736335 2.418663 1.377512 0.000000 6.636098 8.850404 8.123915 7.261006 8.515930 9.599069 10.097535 9.598272 8.515071 8.122149 7.259366 8.848028 7.956451 10.176879 11.015884 10.175538 4.726404 4.963745 4.217186 2.812884 2.438188 1.423746 0.000000 5.345240 7.835054 7.026703 6.078393 7.434581 8.600971 9.128431 8.599811 7.433293 7.023989 6.075722 7.831473 6.817825 9.223299 10.099665 9.221367 3.593416 4.116123 3.724442 2.472655 2.838067 2.434614 1.375933 0.000000 4.314212 6.705183 5.856398 5.032868 6.138799 7.250080 7.745895 7.249559 6.138212 5.855213 5.031753 6.703674 5.541396 7.888887 8.700611 7.888032 2.312690 2.694846 2.412120 1.433447 2.462244 2.802179 2.415133 1.421998 0.000000 2.999064 5.836159 4.865842 3.930943 5.149343 6.371266 6.900746 6.370367 5.148276 4.863597 3.928584 5.833413 4.461981 7.069110 7.918181 7.067664 1.315984 2.335255 2.786471 2.449895 3.725128 4.164518 3.638721 2.383392 1.362898 0.000000 3.187184 4.440135 3.544307 3.547905 3.069328 3.789771 4.100855 3.792700 3.072823 3.550555 3.553494 4.447538 2.673866 4.510151 4.979348 4.514549 2.068955 1.082959 2.163048 3.396747 4.652232 5.812929 6.039460 5.193644 3.774015 3.273424 0.000000 5.330194 6.291680 5.663519 5.578840 5.446151 5.970265 6.215589 5.972993 5.449045 5.669280 5.584103 6.299376 5.187720 6.480572 6.886439 6.485064 3.379508 2.146532 1.084940 2.175772 2.783105 4.146918 4.909077 4.635349 3.416277 3.870625 2.513897 0.000000 7.060765 8.321912 7.746943 7.388905 7.800859 8.470682 8.787111 8.472264 7.802526 7.750450 7.392261 8.326768 7.469063 8.940079 9.477631 8.942758 4.856540 4.117489 2.753722 2.166679 1.085448 2.151801 3.430485 3.923502 3.442501 4.608602 4.878901 2.591477 0.000000 8.168848 9.872852 9.266333 8.624414 9.544875 10.426364 10.841097 10.426613 9.545146 9.266980 8.625139 9.873776 9.102780 10.925841 11.634167 10.926266 6.035746 5.794507 4.632164 3.406207 2.136892 1.085288 2.169661 3.404840 3.887240 5.249263 6.763221 4.871557 2.482958 0.000000 7.478744 9.754146 9.043444 8.116412 9.498267 10.618259 11.136569 10.617099 9.497025 9.040848 8.113960 9.750608 8.923152 11.191757 12.069555 11.189793 5.688111 6.020048 5.302286 3.897711 3.408371 2.170554 1.085101 2.136237 3.404262 4.516692 7.099901 5.979241 4.312859 2.480582 0.000000 5.282047 8.022352 7.182743 6.104360 7.672186 8.926560 9.491592 8.924718 7.670125 7.178307 6.099840 8.016495 7.004409 9.569134 10.507618 9.566067 3.904836 4.714093 4.576074 3.448089 3.923075 3.430690 2.155476 1.085129 2.164963 2.590969 5.752567 5.558514 5.008474 4.314746 2.490969 0.000000 2.197092 4.925363 3.884835 3.173712 3.948290 5.118427 5.610476 5.118445 3.948307 3.884804 3.173632 4.925375 3.256836 5.856785 6.622258 5.856815 4.374607 5.374282 6.686763 7.118865 8.517038 9.087265 8.453520 7.096173 6.285089 4.923170 5.250681 7.513302 9.230253 10.172249 9.170163 6.773341 0.000000 3.162120 4.954879 4.050401 3.746005 3.869252 4.760619 5.145083 4.760004 3.868514 4.048891 3.744487 4.953079 3.370665 5.448925 6.048180 5.447966 5.363108 6.162005 7.528091 8.138782 9.556070 10.234903 9.694139 8.355146 7.444142 6.097740 5.815037 8.239744 10.183350 11.318820 10.455694 8.095467 1.371742 0.000000 4.467916 5.953879 5.207820 4.930382 5.099126 5.848358 6.185816 5.847830 5.098532 5.206547 4.929110 5.952262 4.705772 6.436138 6.983392 6.435281 6.678953 7.525740 8.886586 9.450891 10.862517 11.483572 10.862835 9.503397 8.682471 7.323177 7.188192 9.611607 11.520644 12.568860 11.566724 9.146148 2.409945 1.373913 0.000000 5.020147 6.849791 6.107532 5.584227 6.211885 7.103594 7.507889 7.103588 6.211870 6.107403 5.584031 6.849674 5.744184 7.683880 8.350149 7.683871 7.177040 8.197028 9.509093 9.888143 11.266714 11.733447 10.957354 9.581596 8.948359 7.592212 8.023411 10.333206 12.021934 12.811525 11.551400 9.072831 2.823757 2.418271 1.420559 0.000000 6.438489 8.035810 7.394414 6.918884 7.513862 8.313682 8.684239 8.313679 7.513850 7.394285 6.918686 8.035687 7.105549 8.831409 9.454195 8.831405 8.586264 9.616766 10.926383 11.282022 12.651173 13.076211 12.248367 10.873447 10.305817 8.957211 9.435332 11.753091 13.423414 14.149040 12.792522 10.303106 4.242967 3.740568 2.503735 1.419908 0.000000 7.182453 8.994736 8.350098 7.721781 8.596575 9.498141 9.917229 9.498459 8.596906 8.350684 7.722274 8.995608 8.136656 10.022223 10.731138 10.022762 9.224431 10.359149 11.612353 11.818380 13.140219 13.431535 12.486462 11.127007 10.725765 9.415289 10.299447 12.505610 13.982115 14.483416 12.925722 10.443483 5.049265 4.841605 3.747800 2.424702 1.380588 0.000000 6.789513 8.969912 8.259640 7.442310 8.625277 9.681121 10.167653 9.681758 8.625961 8.260990 7.443585 8.971833 8.079668 10.250216 11.069403 10.251294 8.659345 9.887249 11.059679 11.109361 12.372408 12.542119 11.509336 10.175225 9.921091 8.666536 9.973202 12.016212 13.273707 13.568828 11.866719 9.411846 4.839168 5.025777 4.240023 2.821138 2.437620 1.419670 0.000000 5.514053 7.972171 7.180361 6.269872 7.570294 8.715761 9.235072 8.716478 7.571084 7.181961 6.271453 7.974389 6.965582 9.330241 10.193869 9.331440 7.311549 8.561477 9.708839 9.733570 10.993637 11.171587 10.157224 8.815247 8.542457 7.289244 8.700391 10.679507 11.897114 12.203041 10.545401 8.076469 3.711661 4.186384 3.745723 2.470558 2.828653 2.428295 1.378803 0.000000 4.432233 6.816151 5.981183 5.185759 6.251224 7.348342 7.838479 7.348768 6.251701 5.982104 5.186648 6.817418 5.661499 7.981439 8.784509 7.982141 6.427054 7.586395 8.819821 9.021118 10.353161 10.694688 9.818787 8.446645 7.956651 6.631220 7.596374 9.730481 11.183291 11.758609 10.341397 7.850984 2.417950 2.765712 2.438097 1.431849 2.455902 2.801618 2.421407 1.420791 0.000000 3.061197 5.889290 4.929341 4.019695 5.202601 6.414210 6.940049 6.414677 5.203151 4.930444 4.020857 5.890726 4.521867 7.108434 7.952015 7.109187 5.012114 6.185698 7.406736 7.613823 8.956172 9.341534 8.525070 7.149168 6.579970 5.241368 6.245392 8.326595 9.773605 10.413303 9.110855 6.633903 1.330232 2.323213 2.751274 2.440639 3.736025 4.216723 3.728388 2.481000 1.415730 0.000000 3.162279 4.455862 3.561182 3.577579 3.071662 3.789615 4.096153 3.788242 3.070019 3.558241 3.574911 4.452381 2.670751 4.512573 4.973659 4.510513 5.230841 5.809919 7.189440 7.967492 9.386046 10.192039 9.797263 8.505250 7.454151 6.158835 5.292312 7.787565 9.913395 11.264956 10.636346 8.381613 2.085115 1.083752 2.149138 3.414227 4.645383 5.831654 6.095746 5.268424 3.848168 3.277665 0.000000 5.293230 6.284057 5.657077 5.600368 5.412518 5.924506 6.160519 5.923573 5.411524 5.655053 5.598469 6.281373 5.154315 6.437027 6.825754 6.435493 7.485352 8.215563 9.592063 10.259349 11.678584 12.369858 11.813372 10.465758 9.578316 8.229646 7.762102 10.242181 12.279734 13.453769 12.551298 10.155933 3.384130 2.134959 1.085266 2.177894 2.762473 4.132338 4.907729 4.639476 3.431338 3.835831 2.483657 0.000000 7.067341 8.319679 7.754141 7.443684 7.770660 8.410752 8.710850 8.410463 7.770349 7.753402 7.442918 8.318700 7.449606 8.875132 9.383759 8.874643 9.260406 10.202856 11.544813 12.001175 13.392142 13.891297 13.124803 11.749030 11.100472 9.740942 9.919382 12.313918 14.116520 14.971085 13.712489 11.230128 4.886350 4.109313 2.745932 2.167457 1.085868 2.150482 3.426906 3.914521 3.438423 4.604799 4.843536 2.559075 0.000000 8.259950 9.929900 9.338693 8.751813 9.579217 10.424372 10.821247 10.424661 9.579512 9.339200 8.752221 9.930672 9.153181 10.914245 11.591580 10.914740 10.309813 11.439490 12.696753 12.901959 14.220127 14.495314 13.529941 12.175877 11.800631 10.495004 11.363645 13.586019 15.066213 15.542863 13.943575 11.468794 6.113480 5.819949 4.636721 3.410388 2.138741 1.085770 2.167432 3.401821 3.887266 5.302480 6.767110 4.845777 2.477511 0.000000 7.654708 9.888529 9.194859 8.315617 9.622070 10.712513 11.218106 10.713311 9.622919 9.196566 8.317242 9.890965 9.062311 11.276295 12.132908 11.277650 9.411717 10.682107 11.800173 11.746672 12.957763 13.025618 11.917021 10.618802 10.495748 9.296933 10.840573 12.788130 13.898464 14.023632 12.184861 9.781701 5.806892 6.085065 5.325338 3.906253 3.410281 2.169766 1.085319 2.140931 3.410225 4.616954 7.160659 5.976907 4.311070 2.482562 0.000000 5.503333 8.200771 7.379391 6.335562 7.856091 9.091447 9.650220 9.092398 7.857148 7.381593 6.337807 8.203796 7.201049 9.725481 10.655000 9.727071 7.054600 8.366099 9.415540 9.289624 10.480589 10.541203 9.447613 8.139156 8.018402 6.843251 8.638870 10.431565 11.432773 11.543624 9.754886 7.323774 4.039895 4.801008 4.604824 3.449087 3.914763 3.421738 2.151526 1.086155 2.168211 2.711784 5.854241 5.572410 5.000628 4.308230 2.485867 0.000000 3.020399 6.180172 5.198220 4.103740 5.592832 6.899498 7.467198 6.900278 5.593757 5.200180 4.105928 6.182693 4.858244 7.603962 8.519253 7.605229 4.608912 5.892152 6.998409 7.019252 8.301165 8.562241 7.652002 6.282298 5.866468 4.582502 6.139157 7.986561 9.184965 9.617139 8.170914 5.681274 2.062525 3.295860 3.837841 3.432410 4.621838 4.869850 4.092725 2.722379 2.172002 1.087075 4.142986 4.921922 5.564855 5.938337 4.802982 2.499728 0.000000 C24H16FeN4O4(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464.12619999999976 AuxInfo=1/0/N:38,39,37,40,35,34,42,36,41,33;22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;1/E:;;(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;/rA:49FeO1C3O1C3C3C3C3C3C3O1O1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1671228 0.0786062 0.0635391 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 584 584 584 584 584 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1567.67790819886 -1567.65818113002 0.019727068845 -1567.69643906372 -0.038257933699 -1567.70117512963 -0.004736065911 -1567.70249436224 -0.001319232617 -1567.70263378127 -0.000139419030 -1567.70266025938 -0.000026478104 -1567.70266263704 -0.000002377662 -1567.70266349030 -0.000000853263 -1567.70266381854 -0.000000328237 -1567.70266406963 -0.000000251091 -1567.70266430492 -0.000000235284 -1567.70266452222 -0.000000217306 -1567.70266466668 -0.000000144458 -1567.70266469874 -0.000000032058 -1567.70266470587 -0.000000007132 -1567.70266470844 -0.000000002573 -1567.70266470947 -0.000000001028 -1567.70266470967 -0.000000000194 -1567.70266470975 -0.000000000083 -1567.70266470961 0.000000000137 -1567.70266470961 0.000000000004 -1567.70266470960 0.000000000004 -1567.70266470959 0.000000000013 -1567.70266470960 -0.000000000009 -1567.70266470962 -0.000000000015 -1567.70266470961 0.000000000007 -1567.70266470961 0.000000000003 -1567.70266470962 -0.000000000016 -1567.70266470961 0.000000000015 -1567.70266471 30 6.0112 1.505294234652e+03 -1.035487264293e+04 3.930424807893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1211246 IEndB= 1211246 NGot= 13421772800 MDV= 13420958281 LenX= 13420958281 LenY= 13420565779 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 6.0112 alpha 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O O O O O V V V V V -0.252571 -0.240783 -0.237587 -0.228537 -0.224588 -0.221870 -0.220044 -0.198665 -0.192908 -0.115513 -0.089415 -0.071903 -0.061918 -0.059479 1.470537 1.228904 3.804110 2.828988 2.539574 2.490882 3.584849 2.388110 3.172484 1.681800 1.478048 1.512782 1.770498 1.487307 beta 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O V V V V V V V V V -0.225266 -0.224549 -0.205947 -0.196999 -0.191619 -0.117012 -0.092341 -0.076519 -0.069172 -0.059985 -0.059693 -0.053748 -0.052355 -0.048197 2.508751 2.269762 2.469024 2.391002 6.050357 1.790734 1.865601 2.297410 3.935350 1.864057 4.147022 5.997706 1.739669 3.844199 1.505294234652D+03 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 Fe O C O C C C C C C O O N H H H N C C C C C C C C N H H H H H H N C C C C C C C C C H H H H H H H 57 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 0.00002 0.00383 -0.00067 0.05835 -0.00299 0.00224 -0.00127 0.00224 -0.00299 -0.00067 0.05834 0.00383 0.09883 0.00043 0.00017 0.00043 0.05048 -0.00017 -0.00043 0.00026 -0.00016 0.00030 -0.00017 0.00023 0.00341 0.01660 0.00002 0.00014 0.00003 -0.00003 0.00004 -0.00001 0.03736 -0.00157 -0.00028 0.00037 -0.00024 0.00037 -0.00016 0.00045 0.00227 0.00359 0.00019 0.00009 0.00002 -0.00004 0.00004 -0.00003 0.00079 0.00065 -0.58070 -0.18741 -8.84341 -0.83941 0.62924 -0.35604 0.62935 -0.83918 -0.18815 -8.84160 -0.58015 7.98335 0.48501 0.18720 0.48509 4.07740 -0.04650 -0.12074 0.07236 -0.04591 0.08564 -0.04732 0.06349 0.95741 1.34112 0.02194 0.15928 0.03205 -0.03654 0.04117 -0.01475 3.01815 -0.44037 -0.07937 0.10384 -0.06861 0.10410 -0.04635 0.12754 0.63741 1.00989 0.21341 0.10422 0.02501 -0.04584 0.04614 -0.03665 0.88458 0.00023 -0.20721 -0.06687 -3.15555 -0.29952 0.22453 -0.12704 0.22457 -0.29944 -0.06714 -3.15490 -0.20701 2.84866 0.17306 0.06680 0.17309 1.45492 -0.01659 -0.04308 0.02582 -0.01638 0.03056 -0.01688 0.02266 0.34163 0.47855 0.00783 0.05684 0.01144 -0.01304 0.01469 -0.00526 1.07695 -0.15714 -0.02832 0.03705 -0.02448 0.03715 -0.01654 0.04551 0.22744 0.36036 0.07615 0.03719 0.00892 -0.01636 0.01646 -0.01308 0.31564 0.00022 -0.19370 -0.06251 -2.94984 -0.28000 0.20989 -0.11876 0.20993 -0.27992 -0.06276 -2.94924 -0.19352 2.66296 0.16178 0.06244 0.16181 1.36008 -0.01551 -0.04027 0.02414 -0.01531 0.02857 -0.01578 0.02118 0.31936 0.44735 0.00732 0.05313 0.01069 -0.01219 0.01373 -0.00492 1.00674 -0.14689 -0.02647 0.03464 -0.02289 0.03473 -0.01546 0.04254 0.21262 0.33686 0.07119 0.03476 0.00834 -0.01529 0.01539 -0.01223 0.29506 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 -1.016970 -0.009363 -0.031325 -0.136888 -0.039320 -0.003516 -0.018459 -0.003516 -0.039320 -0.031318 -0.136930 -0.009453 -0.093537 -0.004559 -0.002974 -0.004558 0.135090 0.028628 0.013649 0.008204 0.004888 0.001836 0.002950 0.002703 0.015253 0.028412 0.018590 0.006881 0.003316 0.001889 0.001301 0.001251 0.132444 0.029542 0.013302 0.007890 0.004895 0.001580 0.003040 0.002296 0.013679 0.021792 0.018703 0.006888 0.003318 0.001937 0.001368 0.001461 0.005070 -1.430892 0.025650 0.017277 -0.199405 0.033929 0.012659 0.016638 0.012658 0.033919 0.017266 -0.199394 0.025709 0.218756 0.006229 0.004855 0.006227 -0.067641 -0.012697 -0.004896 -0.005124 -0.001431 -0.002007 0.000136 -0.000216 -0.005086 -0.011941 -0.001550 -0.003037 -0.001631 -0.000811 0.000128 0.002752 -0.065128 -0.013743 -0.005343 -0.005450 -0.001381 -0.002300 0.000026 -0.000627 -0.004358 -0.007063 -0.001392 -0.002980 -0.001635 -0.000895 -0.000027 0.002090 0.015795 2.447862 -0.016287 0.014048 0.336292 0.005391 -0.009144 0.001821 -0.009142 0.005400 0.014053 0.336324 -0.016255 -0.125219 -0.001670 -0.001881 -0.001669 -0.067449 -0.015930 -0.008753 -0.003080 -0.003456 0.000171 -0.003086 -0.002487 -0.010167 -0.016472 -0.017040 -0.003845 -0.001684 -0.001078 -0.001429 -0.004003 -0.067315 -0.015799 -0.007959 -0.002440 -0.003514 0.000719 -0.003066 -0.001669 -0.009322 -0.014729 -0.017311 -0.003908 -0.001683 -0.001042 -0.001341 -0.003551 -0.020866 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 -0.002260 -0.000035 -0.000047 -0.000841 0.000096 -0.000165 -0.000048 -0.000165 0.000092 -0.000050 -0.000834 -0.000035 0.000251 -0.000038 -0.000006 -0.000039 0.024536 -0.013527 -0.001908 0.001947 0.001251 0.001646 0.002737 0.005542 0.009779 0.025357 -0.023150 -0.002758 0.000319 0.001104 0.002013 0.005821 -0.032114 0.012772 0.002260 -0.001865 -0.001058 -0.001452 -0.002445 -0.005055 -0.008291 -0.025289 0.023849 0.002999 -0.000190 -0.000977 -0.001827 -0.005130 -0.029308 -0.000446 -0.000479 0.000407 0.004487 -0.000057 -0.000021 -0.000001 0.000021 0.000057 -0.000409 -0.004452 0.000477 0.000001 0.000023 -0.000000 -0.000023 0.000089 0.000036 0.000020 0.000000 0.000006 -0.000003 -0.000000 -0.000010 0.000006 0.000009 0.000058 0.000014 0.000004 0.000000 -0.000002 -0.000010 0.000007 0.000020 0.000008 0.000000 0.000001 -0.000001 -0.000001 -0.000004 -0.000003 -0.000018 0.000033 0.000006 0.000001 -0.000000 -0.000001 -0.000004 -0.000026 -0.001500 -0.017997 -0.028809 -0.054213 -0.023499 -0.006067 0.000001 0.006070 0.023504 0.028801 0.054180 0.017996 0.000025 -0.004983 0.000000 0.004983 0.000016 -0.000010 -0.000010 0.000007 -0.000003 0.000006 -0.000005 -0.000002 -0.000003 -0.000002 -0.000038 -0.000004 0.000000 0.000000 -0.000002 -0.000011 -0.000004 0.000002 0.000003 -0.000003 0.000002 -0.000003 0.000003 -0.000000 0.000003 0.000004 0.000022 0.000002 0.000000 -0.000000 0.000001 0.000005 0.000033 0.0055 1.0 4.0E-4 1.0 -0.0055 1.0E-4 -1.0E-4 -4.0E-4 1.0 -1.4309 -1.017 2.4479 -24.773 -17.606 42.379 -8.84 -6.282 15.122 -8.263 -5.873 14.136 1 Fe 57 0.0339 0.347 0.9373 0.9994 -0.0148 -0.0306 0.0032 0.9378 -0.3473 -0.023 -0.0093 0.0323 1.662 0.676 -2.338 0.593 0.241 -0.834 0.554 0.226 -0.78 2 O 17 0.9999 -0.007 -0.0134 0.0145 0.687 0.7265 -0.0041 0.7266 -0.687 -0.0313 -0.0132 0.0445 -4.204 -1.77 5.974 -1.5 -0.631 2.132 -1.402 -0.59 1.993 3 C 13 0.0057 0.995 0.0996 0.9999 -0.0048 -0.01 0.0095 -0.0997 0.995 -0.2048 -0.1369 0.3418 14.822 9.908 -24.73 5.289 3.535 -8.824 4.944 3.305 -8.249 4 O 17 1.0 -0.0011 7.0E-4 -1.0E-4 0.4904 0.8715 0.0013 0.8715 -0.4904 -0.0393 -0.0078 0.0472 -5.276 -1.051 6.327 -1.883 -0.375 2.258 -1.76 -0.351 2.111 5 C 13 0.0086 0.2513 0.9679 0.9999 0.0063 -0.0105 -0.0087 0.9679 -0.2512 -0.0107 -0.0035 0.0142 -1.438 -0.472 1.91 -0.513 -0.168 0.682 -0.48 -0.157 0.637 6 C 13 1.0 0.0014 1.0E-4 -1.0E-4 -1.0E-4 1.0 -0.0014 1.0 1.0E-4 -0.0185 0.0018 0.0166 -2.477 0.244 2.233 -0.884 0.087 0.797 -0.826 0.082 0.745 7 C 13 -0.0086 -0.2514 0.9679 0.9999 0.0062 0.0105 -0.0087 0.9679 0.2513 -0.0107 -0.0035 0.0142 -1.438 -0.472 1.91 -0.513 -0.168 0.682 -0.48 -0.157 0.637 8 C 13 1.0 -0.001 -7.0E-4 1.0E-4 -0.4906 0.8714 0.0013 0.8714 0.4906 -0.0393 -0.0078 0.0472 -5.276 -1.051 6.327 -1.883 -0.375 2.258 -1.76 -0.351 2.111 9 C 13 0.9999 -0.0069 0.0134 -0.0145 -0.6871 0.7264 -0.0042 0.7265 0.6871 -0.0313 -0.0132 0.0445 -4.203 -1.769 5.972 -1.5 -0.631 2.131 -1.402 -0.59 1.992 10 C 13 0.0057 0.995 -0.0996 0.9999 -0.0047 0.0099 -0.0094 0.0996 0.995 -0.2048 -0.137 0.3418 14.821 9.911 -24.732 5.288 3.537 -8.825 4.944 3.306 -8.25 11 O 17 -0.0341 -0.3468 0.9373 0.9994 -0.0148 0.0308 0.0032 0.9378 0.3471 -0.0229 -0.0094 0.0324 1.659 0.683 -2.342 0.592 0.244 -0.836 0.553 0.228 -0.781 12 O 17 -0.0 -1.0E-4 1.0 1.0 -8.0E-4 0.0 8.0E-4 1.0 1.0E-4 -0.1252 -0.0935 0.2188 -4.829 -3.608 8.437 -1.723 -1.287 3.011 -1.611 -1.203 2.814 13 N 14 1.0 -4.0E-4 -0.0086 0.0079 0.4352 0.9003 -0.0034 0.9003 -0.4352 -0.0046 -0.0041 0.0086 -2.432 -2.176 4.608 -0.868 -0.777 1.644 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