Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 126 C1[X(C19H14MnN6O4)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 431.1791489999998 1 5 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42,43/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:44MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408743/Gau-51175.inp" -scrdir="/localscratch/408743/" chk=Mn_32a_34_OOH_HSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 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=1,70=32201,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Mn_32a_34_OOH/Mn_32a_34_OOH.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 55 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 16 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 0 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 (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= 15753 NPrTT= 87732 LenC2= 13203 LenP2D= 41947. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 545 RedAO= T EigKep= 1.40D-04 NBF= 545 NBsUse= 545 1.00D-06 EigRej= -1.00D+00 NBFU= 545 (5D, 7F) 17 18 19 20 21 22 23 36 37 38 39 40 41 44 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 24 25 27 28 30 31 32 35 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 42 43 6-31+g(d) 15 16 26 29 33 34 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 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 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 418 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 44 44 44 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 431.1791489999998 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42,43/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:44MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.234733 0.000000 3.008902 1.253359 0.000000 2.200013 2.258615 1.285188 0.000000 2.994051 2.389114 1.514865 2.368725 0.000000 4.330347 2.900631 2.567075 3.666717 1.393352 0.000000 4.875049 4.290969 3.819938 4.759072 2.394192 1.397234 0.000000 4.367249 5.047530 4.262957 4.889263 2.752521 2.417916 1.394796 0.000000 3.044570 4.722682 3.682692 3.970965 2.346910 2.770695 2.407771 1.400894 0.000000 3.100654 5.931123 4.773801 4.715103 3.651690 4.247295 3.805463 2.556802 1.481583 0.000000 4.452756 7.217108 6.103227 6.108443 4.869656 5.213115 4.446164 3.056217 2.536501 1.397408 0.000000 5.037482 8.329229 7.153174 6.959723 6.053313 6.537072 5.834131 4.448032 3.792962 2.405006 1.395496 0.000000 4.543889 8.330650 7.095733 6.655016 6.238369 6.985245 6.532302 5.212635 4.234012 2.755383 2.409412 1.395117 0.000000 3.225103 7.206762 5.955435 5.384012 5.295148 6.240586 6.051607 4.875025 3.646274 2.330748 2.745360 2.397339 1.394613 0.000000 2.265066 5.947187 4.705735 4.283164 3.959612 4.905600 4.794893 3.716924 2.394536 1.355079 2.400468 2.778287 2.397088 1.342326 0.000000 2.124430 3.546368 2.409496 2.628107 1.343433 2.385921 2.752822 2.382217 1.347454 2.385152 3.694685 4.785783 4.899869 3.962248 2.622508 0.000000 5.137206 2.635994 2.799227 4.053319 2.151068 1.083064 2.172046 3.410515 3.853234 5.328116 6.286847 7.617836 8.060523 7.280415 5.940089 3.359708 0.000000 5.959368 4.991192 4.716133 5.747784 3.384419 2.157259 1.084628 2.150640 3.393477 4.699218 5.128504 6.521909 7.357898 6.999600 5.786141 3.837438 2.512915 0.000000 5.208053 6.118100 5.344828 5.934308 3.835309 3.401267 2.154512 1.082876 2.165242 2.818917 2.786165 4.146482 5.153839 5.109307 4.139770 3.364341 4.312573 2.479998 0.000000 5.248532 7.481530 6.467999 6.670959 5.092759 5.142815 4.132971 2.769649 2.785591 2.161766 1.083236 2.156387 3.395570 3.828426 3.379092 4.102291 6.170459 4.615366 2.141215 0.000000 6.121175 9.317029 8.164686 8.022561 6.998995 7.359842 6.518639 5.125332 4.683072 3.391724 2.153191 1.084675 2.159816 3.389539 3.862954 5.773149 8.429100 7.085462 4.622399 2.485257 0.000000 5.373512 9.311478 8.066271 7.534652 7.279043 8.061227 7.613699 6.286697 5.315689 3.838406 3.403537 2.168592 1.083661 2.151487 3.367025 5.936720 9.134116 8.427810 6.181357 4.309444 2.514774 0.000000 3.240413 7.436258 6.189442 5.412603 5.779100 6.870928 6.855849 5.772779 4.460315 3.291813 3.829543 3.395080 2.168106 1.085073 2.066284 4.504708 7.863686 7.852290 6.106958 4.912279 4.309307 2.501760 0.000000 4.409227 7.126980 6.309149 5.042832 7.056205 8.443341 9.208610 8.761755 7.418219 7.110282 8.228374 8.236296 7.137968 5.861007 5.853828 6.496754 9.013998 10.283471 9.559333 9.211644 9.228631 7.393028 4.997913 0.000000 3.114855 6.131151 5.203765 3.979600 5.808091 7.185384 7.894546 7.425246 6.089119 5.824025 6.980981 7.099145 6.108996 4.782750 4.618078 5.188758 7.812331 8.968640 8.220820 7.932900 8.121718 6.505269 4.058872 1.389715 0.000000 2.134712 5.354975 4.338852 3.107153 4.870177 6.259686 6.955869 6.490912 5.151921 4.958829 6.182427 6.415957 5.523323 4.138753 3.788229 4.221335 6.920486 8.037151 7.307906 7.109166 7.472514 6.046155 3.551148 2.374905 1.344885 0.000000 2.988337 5.727892 4.808465 3.590015 5.436146 6.795958 7.528399 7.106208 5.805250 5.622855 6.809634 7.002810 6.083303 4.751073 4.477252 4.875479 7.401296 8.591938 7.920845 7.729976 8.035278 6.542120 4.119968 2.689833 2.313056 1.350604 0.000000 2.978802 5.367295 4.445421 3.450304 4.900430 6.151747 6.817332 6.422490 5.225325 5.146449 6.303421 6.615847 5.879414 4.637818 4.203141 4.376703 6.763390 7.837331 7.213309 7.135748 7.626074 6.441447 4.256349 4.171990 3.637463 2.391991 1.483753 0.000000 2.120094 4.689989 3.628485 2.855248 3.756252 4.964267 5.518642 5.075566 3.898202 3.918803 5.119590 5.608700 5.080171 3.870420 3.159763 3.118202 5.676407 6.542164 5.863271 5.886048 6.635403 5.811387 3.790643 4.869085 3.977284 2.634618 2.397893 1.352937 0.000000 3.100671 4.866239 3.920858 3.546724 3.765797 4.699793 5.105727 4.709794 3.780915 3.945085 4.991189 5.601228 5.329439 4.353967 3.576776 3.252214 5.392780 6.029189 5.418985 5.592040 6.542625 6.113711 4.520634 6.197955 5.321055 3.979647 3.640961 2.312516 1.345945 0.000000 4.393121 5.684055 4.932128 4.573371 4.931669 5.735015 6.154242 5.855065 5.069406 5.207233 6.113041 6.622127 6.325246 5.449543 4.847874 4.587477 6.293458 6.978189 6.496910 6.663422 7.481677 6.997723 5.521336 6.855811 6.197080 4.868535 4.172400 2.689745 2.377708 1.389358 0.000000 4.820041 6.231844 5.534131 4.923038 5.838819 6.791545 7.353389 7.065269 6.146730 6.178453 7.137613 7.494162 6.970546 5.994167 5.562448 5.505933 7.292673 8.223706 7.754027 7.801609 8.378349 7.514036 5.813445 6.291412 5.902252 4.668327 3.650016 2.277245 2.713444 2.373626 1.392716 0.000000 4.273866 6.113972 5.350337 4.471602 5.850055 6.993119 7.660007 7.327219 6.233389 6.173388 7.237201 7.506839 6.788576 5.661838 5.316078 5.444303 7.520958 8.620285 8.082276 8.024046 8.456773 7.274995 5.274582 4.999271 4.740818 3.609089 2.433792 1.330815 2.381215 2.749666 2.399492 1.344522 0.000000 4.286888 6.735005 5.938410 4.699512 6.699092 8.055999 8.836437 8.435456 7.134212 6.900333 8.038081 8.115975 7.088127 5.808329 5.705700 6.198018 8.601353 9.894294 9.244850 8.987653 9.115475 7.405581 5.033021 2.402719 2.752926 2.379309 1.330808 2.437227 3.615797 4.743531 4.998891 4.147518 2.804631 0.000000 4.833907 7.352079 6.581406 5.299349 7.395440 8.782219 9.581733 9.163426 7.826729 7.536150 8.659158 8.659332 7.546489 6.274331 6.276459 6.880353 9.321379 10.654201 9.972808 9.644497 9.649071 7.779354 5.393513 1.393390 2.373553 2.708186 2.275016 3.650810 4.670894 5.902774 6.290362 5.489678 4.148184 1.345130 0.000000 5.273797 7.889393 7.121208 5.885972 7.882425 9.252893 10.017035 9.567835 8.233600 7.895009 8.968993 8.917776 7.788806 6.572584 6.642442 7.335161 9.805381 11.083470 10.349477 9.956124 9.878351 7.969454 5.682554 1.082641 2.159231 3.359018 3.772427 5.254493 5.919765 7.256013 7.937323 7.363177 6.060654 3.383063 2.168288 0.000000 3.168742 6.177603 5.243562 4.140829 5.729665 7.052071 7.701323 7.213879 5.917029 5.651958 6.766375 6.903616 5.979379 4.714697 4.526109 5.089478 7.697110 8.753825 7.978047 7.686057 7.904587 6.399514 4.092554 2.175549 1.083804 2.072579 3.280765 4.464233 4.537542 5.841950 6.869224 6.740222 5.660560 3.835281 3.382467 2.536012 0.000000 3.166035 4.714420 3.750903 3.678590 3.197511 3.938700 4.150882 3.707435 2.922931 3.250890 4.241494 5.039413 5.025275 4.195694 3.246840 2.640638 4.719080 5.044195 4.380554 4.707400 5.946912 5.919447 4.615038 6.878427 5.851908 4.550996 4.475004 3.283583 2.077251 1.083245 2.168959 3.378454 3.831932 5.668916 6.747222 7.900831 6.204190 0.000000 5.255394 6.153474 5.504971 5.354548 5.347467 5.921237 6.211573 5.970013 5.403894 5.613222 6.368802 6.929633 6.805789 6.091787 5.475114 5.093991 6.427127 6.910409 6.513424 6.777347 7.696376 7.489261 6.290435 7.937349 7.255196 5.919520 5.254899 3.772296 3.360322 2.157424 1.082567 2.168244 3.380829 6.060099 7.362103 9.018523 7.891302 2.524024 0.000000 5.899905 7.049647 6.460928 5.892093 6.807065 7.685953 8.244994 8.002440 7.153078 7.185663 8.078775 8.393286 7.873219 6.964810 6.598870 6.542307 8.119316 9.061196 8.658126 8.710300 9.227018 8.354691 6.758252 7.044541 6.800618 5.624943 4.499856 3.246730 3.797506 3.374130 2.164271 1.084760 2.067866 4.758981 6.095739 8.093064 7.692969 4.307496 2.526266 0.000000 5.914699 8.257871 7.557981 6.284305 8.431701 9.812576 10.637747 10.232959 8.898517 8.587502 9.682915 9.623657 8.464816 7.237647 7.314690 7.949036 10.317231 11.706312 11.040251 10.680006 10.588552 8.616979 6.310366 2.163540 3.373482 3.792274 3.244843 4.502659 5.629054 6.801978 7.044506 6.097254 4.762236 2.067745 1.084732 2.523942 4.312245 7.699770 8.092994 6.556163 0.000000 1.856416 4.925406 3.829651 3.218498 3.712009 4.870266 5.295485 4.749970 3.554909 3.501302 4.665362 5.169058 4.701620 3.544805 2.807256 2.918342 5.657937 6.315363 5.488093 5.422469 6.185970 5.466946 3.574098 4.585215 3.206237 2.975706 4.235073 4.665477 3.961098 4.916275 6.237430 6.650304 5.993566 5.354381 5.470345 5.141120 2.621987 4.813190 7.067155 7.725204 6.527334 0.000000 2.733313 4.342410 3.502813 3.059896 3.696846 4.757558 5.418171 5.210947 4.246834 4.587895 5.774656 6.434699 6.085340 4.959003 4.113453 3.398170 5.327013 6.366342 6.049643 6.383658 7.426379 6.868879 4.984539 4.931837 3.655631 3.629923 4.871347 5.382040 4.757338 5.692505 6.976294 7.355258 6.673406 5.895559 5.894996 5.362030 2.971739 5.585272 7.794279 8.406994 6.904884 1.426306 0.000000 3.018867 4.642804 3.883537 3.196150 4.372622 5.518012 6.283155 6.097099 5.061260 5.312282 6.523399 7.072061 6.560075 5.354141 4.643860 4.113957 6.017165 7.247454 6.957212 7.209117 8.081703 7.255510 5.183181 4.195877 3.039476 3.287293 4.531664 5.276001 4.893031 5.972683 7.173028 7.369148 6.540284 5.396412 5.231066 4.539299 2.328853 6.033941 8.068580 8.387655 6.188881 1.904167 0.977703 0.000000 C19H14MnN6O4(1+,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 0 431.1791489999998 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;24,31,25,35,30,32,27,28,26,34,29,33;1;42,43/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:44MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2NHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;;s24;s1s25;s26;s27;s1s28;s29;s30;s31;s28s32;s27;s24s34;s24;s25;s30;s31;s32;s35;s1;s42;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2056929 0.1390698 0.1266430 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= 568 568 568 568 568 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1465.76023155431 -1465.76726058017 -0.007029025853 -1465.76374804477 0.003512535397 -1465.76806687682 -0.004318832054 -1465.76824460323 -0.000177726409 -1465.76825394422 -0.000009340988 -1465.76825587563 -0.000001931410 -1465.76825710269 -0.000001227056 -1465.76825765417 -0.000000551484 -1465.76825786686 -0.000000212685 -1465.76825791871 -0.000000051858 -1465.76825792478 -0.000000006070 -1465.76825792645 -0.000000001667 -1465.76825792679 -0.000000000335 -1465.76825792697 -0.000000000187 -1465.76825792704 -0.000000000064 -1465.76825792706 -0.000000000024 -1465.76825792709 -0.000000000027 -1465.76825792702 0.000000000066 -1465.76825793 19 6.1203 1.408056464247e+03 -9.759570416126e+03 3.697381410295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1039109 IEndB= 1039109 NGot= 13421772800 MDV= 13421073736 LenX= 13421073736 LenY= 13420737916 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. 6.1203 alpha 102 103 104 105 106 107 108 109 110 111 112 113 114 115 O O O O O O O O O V V V V V -0.304664 -0.297468 -0.294852 -0.291986 -0.290074 -0.287782 -0.275002 -0.260351 -0.251134 -0.133565 -0.102844 -0.084111 -0.079668 -0.070588 2.361110 2.631657 2.377660 1.591186 2.722042 2.954255 2.689800 1.274729 3.940497 5.065470 1.673653 1.625343 1.601644 1.635877 beta 102 103 104 105 106 107 108 109 110 111 112 113 114 115 O O O O O V V V V V V V V V -0.294259 -0.291188 -0.286122 -0.279956 -0.260268 -0.111858 -0.097929 -0.089968 -0.082901 -0.069720 -0.065276 -0.062412 -0.056549 -0.040833 1.778442 1.798933 2.535897 2.432602 1.271927 2.261971 3.022394 2.878639 2.945054 2.316183 2.635962 3.450926 4.075014 5.177658 1.408056464247D+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 Mn O C O C C C C C C C C C C N N H H H H H H H C C N C C N C C C N N C H H H H H H O O H 55 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 17 1 0.00002 0.00381 -0.00269 0.07442 -0.00190 -0.00097 0.00149 -0.00024 -0.00154 -0.00305 0.00068 0.00035 0.00252 0.00149 0.07178 0.03815 0.00026 -0.00017 0.00023 0.00027 -0.00005 0.00017 0.00080 -0.00045 0.00228 0.00619 0.00166 0.00202 -0.01768 0.00259 -0.00057 0.00100 -0.00067 -0.00081 0.00130 0.00024 -0.00028 -0.00042 0.00010 -0.00023 -0.00025 0.02614 -0.00196 0.00174 0.00493 -0.57687 -0.75559 -11.27853 -0.53285 -0.27179 0.41798 -0.06754 -0.43239 -0.85798 0.18973 0.09805 0.70901 0.41759 5.79782 3.08174 0.28655 -0.18780 0.26044 0.30437 -0.05365 0.19389 0.89911 -0.12714 0.63939 0.49964 0.46759 0.56646 -1.42789 0.72862 -0.16145 0.28041 -0.05398 -0.06521 0.36470 0.26377 -0.30763 -0.47168 0.10965 -0.25681 -0.27383 -3.96099 0.29695 1.93919 0.00176 -0.20584 -0.26961 -4.02446 -0.19013 -0.09698 0.14915 -0.02410 -0.15429 -0.30615 0.06770 0.03499 0.25299 0.14901 2.06881 1.09964 0.10225 -0.06701 0.09293 0.10861 -0.01914 0.06918 0.32082 -0.04537 0.22815 0.17828 0.16685 0.20213 -0.50951 0.25999 -0.05761 0.10006 -0.01926 -0.02327 0.13014 0.09412 -0.10977 -0.16831 0.03913 -0.09164 -0.09771 -1.41338 0.10596 0.69195 0.00164 -0.19242 -0.25204 -3.76211 -0.17774 -0.09066 0.13942 -0.02253 -0.14423 -0.28619 0.06329 0.03271 0.23650 0.13929 1.93395 1.02796 0.09558 -0.06264 0.08688 0.10153 -0.01790 0.06467 0.29991 -0.04241 0.21328 0.16666 0.15597 0.18895 -0.47629 0.24304 -0.05386 0.09354 -0.01800 -0.02175 0.12165 0.08798 -0.10261 -0.15734 0.03658 -0.08566 -0.09134 -1.32124 0.09905 0.64684 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 0.161512 0.004354 -0.004168 -0.154241 0.005032 0.006044 0.005411 0.013601 0.032342 0.028060 0.006217 0.000158 -0.003300 -0.015401 0.013148 0.121830 0.001933 0.004479 0.007845 0.005618 0.000473 -0.003166 -0.016514 0.012406 0.017638 0.097952 0.030957 0.002541 -0.023117 -0.022418 -0.004887 -0.007009 -0.004312 0.013595 0.005833 0.005408 0.005199 -0.011473 -0.004003 -0.001667 0.006217 0.622697 0.033242 -0.023592 1.119131 0.002186 0.034543 0.281612 0.012693 0.002918 -0.005884 -0.005529 -0.016277 -0.007564 -0.000756 0.002931 0.010484 0.034061 0.063000 -0.047340 0.002570 -0.001812 -0.004005 -0.001880 0.001932 0.007053 0.034260 -0.009841 -0.008722 -0.054004 -0.010223 -0.012491 -0.039555 -0.010978 -0.008484 0.002800 -0.005805 -0.007130 0.004005 -0.003577 -0.014542 -0.017020 -0.003662 -0.002671 -0.002759 -0.223685 0.043123 -0.013487 -1.280643 -0.006541 -0.030375 -0.127371 -0.017726 -0.008962 0.000472 -0.008072 -0.016065 -0.020496 -0.005461 -0.003089 -0.007183 -0.018660 -0.076148 -0.074490 -0.004503 -0.002668 -0.003839 -0.003738 -0.002406 -0.003887 -0.017746 -0.002565 -0.008916 -0.043948 -0.020734 0.009951 0.062672 0.033396 0.013371 0.004209 0.010118 -0.006466 -0.009838 -0.001831 0.009343 0.028493 0.007665 0.004338 -0.003458 -0.399012 -0.076365 0.037079 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 0.093956 -0.019518 -0.021147 0.083149 -0.027303 -0.010149 -0.005291 -0.002248 0.006261 0.016989 0.009679 0.006955 0.009190 0.011981 0.136211 -0.073676 -0.006374 -0.003216 0.000304 0.004539 0.003851 0.002688 -0.003535 -0.003823 -0.008222 -0.023721 -0.001135 0.000951 0.001696 0.000242 0.000038 0.001668 -0.000642 -0.001560 -0.000544 -0.001958 -0.008478 -0.002461 0.000020 0.000572 -0.000862 -0.165124 -0.059291 0.000466 0.412543 -0.003401 0.001562 0.002007 0.006328 0.003519 0.000399 0.005018 0.014708 0.012528 0.004008 0.001512 0.001590 0.002659 0.037098 0.037278 0.001000 0.001369 0.002624 0.002459 0.001038 0.000480 -0.000020 0.006257 0.024016 0.023258 -0.016992 -0.031079 -0.020061 0.001425 -0.001150 -0.005813 -0.005389 0.001144 0.000664 0.004403 0.025268 0.017662 -0.000078 -0.003636 0.000092 0.166993 0.026338 0.007942 0.397415 -0.005295 -0.003061 0.028778 -0.006599 -0.001695 -0.001433 -0.000343 0.001035 0.006707 0.003060 0.001889 0.003441 0.009140 0.047234 -0.012000 -0.000876 -0.000615 0.000081 0.001184 0.001245 0.001763 0.006049 -0.002367 -0.002394 -0.005631 0.003344 0.000326 -0.012738 -0.004040 -0.003697 0.000848 -0.001436 -0.001219 0.003408 -0.000959 -0.009162 -0.006919 -0.001945 -0.001059 0.000130 0.429976 0.230289 0.016397 -0.2391 -0.1404 0.9608 0.958 -0.1956 0.2098 0.1585 0.9706 0.1812 -1.4413 0.2327 1.2087 -190.174 30.699 159.474 -67.859 10.954 56.904 -63.435 10.24 53.195 1 Mn 55 0.6091 0.6615 0.4374 -0.3295 -0.2905 0.8983 0.7214 -0.6913 0.041 -0.0193 -0.0036 0.0229 1.395 0.259 -1.655 0.498 0.092 -0.59 0.465 0.086 -0.552 2 O 17 -0.029 0.0376 0.9989 0.9149 0.4036 0.0114 -0.4027 0.9142 -0.0461 -0.0305 -0.0135 0.044 -4.098 -1.809 5.906 -1.462 -0.645 2.107 -1.367 -0.603 1.97 3 C 13 0.9794 -0.1855 0.0794 -0.0904 -0.0514 0.9946 0.1804 0.9813 0.0671 -0.1698 -0.129 0.2989 12.288 9.337 -21.626 4.385 3.332 -7.717 4.099 3.115 -7.214 4 O 17 -0.4667 -0.2204 0.8565 0.6014 0.631 0.49 -0.6484 0.7438 -0.1619 -0.0195 -0.0185 0.0379 -2.613 -2.477 5.09 -0.933 -0.884 1.816 -0.872 -0.826 1.698 5 C 13 -0.2686 -0.0865 0.9594 0.5985 0.7654 0.2366 0.7547 -0.6377 0.1538 -0.0098 -0.0055 0.0153 -1.314 -0.744 2.058 -0.469 -0.265 0.734 -0.438 -0.248 0.687 6 C 13 0.3568 0.9241 0.1373 -0.168 -0.0811 0.9824 0.919 -0.3736 0.1263 -0.0081 5.0E-4 0.0076 -1.092 0.07 1.022 -0.39 0.025 0.365 -0.364 0.023 0.341 7 C 13 -0.2189 -0.0433 0.9748 0.0981 0.993 0.0662 0.9708 -0.1101 0.2132 -0.0092 -0.0058 0.015 -1.232 -0.775 2.007 -0.44 -0.276 0.716 -0.411 -0.258 0.67 8 C 13 -0.2856 0.2021 0.9368 -0.0559 0.9723 -0.2268 0.9567 0.1172 0.2664 -0.0203 -0.0169 0.0372 -2.728 -2.265 4.992 -0.973 -0.808 1.781 -0.91 -0.755 1.665 9 C 13 -0.1561 -0.2289 0.9608 -0.407 0.9013 0.1485 0.9 0.3679 0.2339 -0.0241 -0.0141 0.0383 -3.238 -1.896 5.134 -1.155 -0.677 1.832 -1.08 -0.633 1.713 10 C 13 -0.518 0.8282 -0.2141 -0.3243 0.0415 0.945 0.7915 0.559 0.2471 -0.0076 -0.0067 0.0143 -1.02 -0.899 1.919 -0.364 -0.321 0.685 -0.34 -0.3 0.64 11 C 13 0.7715 -0.636 0.0142 -0.1344 -0.1412 0.9808 0.6218 0.7586 0.1944 -0.0055 -0.0036 0.0091 -0.744 -0.479 1.223 -0.266 -0.171 0.436 -0.248 -0.16 0.408 12 C 13 0.6925 -0.4499 0.564 -0.5713 0.1354 0.8095 0.4405 0.8828 0.1633 -0.008 -0.0077 0.0157 -1.07 -1.037 2.108 -0.382 -0.37 0.752 -0.357 -0.346 0.703 13 C 13 -0.2657 -0.1025 0.9586 0.9381 -0.2566 0.2326 0.2222 0.9611 0.1643 -0.0204 -0.018 0.0384 -2.734 -2.418 5.152 -0.976 -0.863 1.838 -0.912 -0.807 1.719 14 C 13 0.7382 -0.6577 0.1501 -0.2572 -0.0688 0.9639 0.6236 0.7501 0.22 -0.1007 -0.0894 0.1901 -3.882 -3.449 7.331 -1.385 -1.231 2.616 -1.295 -1.15 2.445 15 N 14 -0.2425 -0.1879 0.9518 0.2964 0.9198 0.2571 0.9238 -0.3445 0.1673 -0.0816 -0.0744 0.1561 -3.148 -2.871 6.019 -1.123 -1.024 2.148 -1.05 -0.958 2.008 16 N 14 -0.2267 -0.0822 0.9705 0.6909 0.6888 0.2197 -0.6865 0.7203 -0.0993 -0.0047 -0.0041 0.0088 -2.488 -2.189 4.677 -0.888 -0.781 1.669 -0.83 -0.73 1.56 17 H 1 0.3621 0.9214 0.1414 -0.2098 -0.0672 0.9754 0.9082 -0.3829 0.1689 -0.0032 -0.0029 0.0061 -1.691 -1.558 3.249 -0.604 -0.556 1.159 -0.564 -0.52 1.084 18 H 1 -0.2084 -0.0387 0.9773 -0.0328 0.9989 0.0325 0.9775 0.0253 0.2095 -0.0044 -0.004 0.0084 -2.349 -2.141 4.49 -0.838 -0.764 1.602 -0.783 -0.714 1.498 19 H 1 -0.1693 -0.1553 0.9733 -0.4391 0.896 0.0666 0.8823 0.4161 0.2199 -0.0044 -0.004 0.0084 -2.323 -2.143 4.466 -0.829 -0.765 1.594 -0.775 -0.715 1.49 20 H 1 -0.2796 -0.0253 0.9598 0.7289 -0.6562 0.195 0.6249 0.7542 0.2019 -0.0027 -0.0027 0.0055 -1.462 -1.449 2.911 -0.522 -0.517 1.039 -0.488 -0.483 0.971 21 H 1 -0.1562 -0.1166 0.9808 0.9587 -0.2567 0.1222 0.2375 0.9594 0.1519 -0.0042 -0.0038 0.008 -2.227 -2.041 4.267 -0.794 -0.728 1.523 -0.743 -0.681 1.423 22 H 1 -0.2106 -0.1252 0.9695 0.9752 0.0419 0.2172 -0.0678 0.9912 0.1133 -0.0185 -0.0167 0.0352 -9.883 -8.894 18.777 -3.526 -3.174 6.7 -3.297 -2.967 6.263 23 H 1 0.1067 0.9739 0.2001 -0.3688 -0.1481 0.9176 0.9234 -0.1718 0.3434 -0.0107 -0.0047 0.0154 -1.442 -0.63 2.072 -0.515 -0.225 0.739 -0.481 -0.21 0.691 24 C 13 -0.5218 -0.1553 0.8388 0.0858 0.9687 0.2328 0.8487 -0.1935 0.4922 -0.0234 -0.01 0.0334 -3.142 -1.345 4.487 -1.121 -0.48 1.601 -1.048 -0.449 1.497 25 C 13 0.1195 0.974 0.1923 -0.1826 -0.1688 0.9686 0.9759 -0.1508 0.1577 -0.058 -0.0474 0.1054 -2.238 -1.826 4.064 -0.799 -0.652 1.45 -0.746 -0.609 1.356 26 N 14 0.2767 -0.1766 0.9446 0.0927 0.9833 0.1567 0.9565 -0.0442 -0.2884 -0.0263 -0.0098 0.0361 -3.534 -1.315 4.849 -1.261 -0.469 1.73 -1.179 -0.439 1.617 27 C 13 0.7461 -0.0733 0.6618 0.0496 0.9973 0.0544 -0.664 -0.0078 0.7477 -0.0251 -0.0124 0.0375 -3.371 -1.667 5.038 -1.203 -0.595 1.798 -1.124 -0.556 1.681 28 C 13 0.0535 0.9898 0.1318 0.9753 -0.0801 0.2057 -0.2142 -0.1175 0.9697 -0.0412 -0.0275 0.0686 -1.587 -1.06 2.648 -0.566 -0.378 0.945 -0.53 -0.354 0.883 29 N 14 0.9991 -0.0308 -0.0277 0.0331 0.9955 0.0889 0.0248 -0.0897 0.9957 -0.0225 -0.0113 0.0338 -3.015 -1.52 4.535 -1.076 -0.543 1.618 -1.006 -0.507 1.513 30 C 13 0.0358 0.9858 0.164 0.9975 -0.0451 0.0535 -0.0601 -0.1617 0.985 -0.0091 -0.0049 0.014 -1.221 -0.664 1.885 -0.436 -0.237 0.673 -0.407 -0.222 0.629 31 C 13 0.91 -0.1471 0.3877 0.1491 0.9885 0.0251 -0.387 0.035 0.9214 -0.0098 0.0031 0.0067 -1.309 0.412 0.897 -0.467 0.147 0.32 -0.437 0.138 0.299 32 C 13 0.6923 0.668 0.2731 -0.6512 0.7413 -0.1625 -0.311 -0.0653 0.9482 -0.0071 -0.0049 0.012 -0.272 -0.19 0.462 -0.097 -0.068 0.165 -0.091 -0.063 0.154 33 N 14 0.0268 0.8061 0.5912 -0.0951 -0.5867 0.8042 0.9951 -0.0778 0.0609 -0.0081 -0.0057 0.0138 -0.311 -0.22 0.532 -0.111 -0.079 0.19 -0.104 -0.073 0.177 34 N 14 -0.0466 -0.2277 0.9726 0.3026 0.9247 0.231 0.952 -0.3051 -0.0258 -0.0107 0.0047 0.006 -1.431 0.628 0.804 -0.511 0.224 0.287 -0.477 0.209 0.268 35 C 13 0.024 0.9315 0.3629 -0.459 -0.3122 0.8317 0.8881 -0.1866 0.4201 -0.004 -0.0039 0.0079 -2.135 -2.081 4.216 -0.762 -0.743 1.505 -0.712 -0.694 1.406 36 H 1 0.7436 0.0564 -0.6662 0.1203 0.9689 0.2163 0.6577 -0.241 0.7137 -0.0181 -0.0176 0.0357 -9.649 -9.412 19.061 -3.443 -3.358 6.801 -3.218 -3.14 6.358 37 H 1 0.755 -0.5443 -0.3658 0.5543 0.8277 -0.0875 0.3504 -0.1367 0.9266 -0.0183 -0.0179 0.0362 -9.741 -9.57 19.311 -3.476 -3.415 6.891 -3.249 -3.192 6.441 38 H 1 0.9388 -0.3407 -0.0505 0.3444 0.9256 0.1568 -0.0067 -0.1646 0.9863 -0.004 -0.004 0.008 -2.137 -2.126 4.263 -0.763 -0.758 1.521 -0.713 -0.709 1.422 39 H 1 0.9047 -0.1171 0.4097 0.0499 0.984 0.1709 -0.4231 -0.1341 0.8961 -0.0034 -0.0028 0.0062 -1.808 -1.508 3.315 -0.645 -0.538 1.183 -0.603 -0.503 1.106 40 H 1 -0.0277 -0.2072 0.9779 0.0908 0.9737 0.2089 0.9955 -0.0946 0.0082 -0.0035 -0.0028 0.0063 -1.861 -1.5 3.361 -0.664 -0.535 1.199 -0.621 -0.5 1.121 41 H 1 -0.1635 -0.6271 0.7616 0.0398 0.7671 0.6402 0.9857 -0.135 0.1004 -0.7889 0.1266 0.6623 57.085 -9.16 -47.925 20.369 -3.268 -17.101 19.041 -3.055 -15.986 42 O 17 -0.1889 -0.6103 0.7693 0.9684 0.0142 0.2491 -0.1629 0.792 0.5883 -0.2655 0.0391 0.2264 19.213 -2.833 -16.38 6.856 -1.011 -5.845 6.409 -0.945 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3.79078 3.80437 3.83236 3.88944 5.33656 5.33981 5.34188 5.35030 5.36466 5.37603 5.37929 29.49877 5-A. 2.4909 15.6030 5.3148 16.6705 -94.7744 -181.9685 -139.5580 -1.9448 36.4637 -13.1165 43.9926 -43.2015 -0.7910 -1.9448 36.4637 -13.1165 82.6183 303.8557 68.3784 71.9925 46.4995 -97.0849 -95.4676 -24.6677 34.4127 25.3676 -4866.6690 -3870.2212 -2008.3866 -205.8725 706.4843 240.0406 -77.2894 101.9990 -124.0306 -1406.6787 -1424.3961 -1105.6082 -54.6172 74.9751 2.3341 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N197 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_32a_34_OOH/Mn_32a_34_OOH.com auto generated 1 5 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