21-May-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 132 132 C1[X(C21H15MnN6O3)] C1[X(C21H15MnN6O3)] 439.20114899999993 0 5 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;;/rA:46MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/339472/Gau-61818.inp" -scrdir="/localscratch/339472/" chk=Mn_32a_32_OH_HS-cartesian.chk nprocshared=40 mem=100GB #p opt=cartesian freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc 1/10=7,14=-1,18=10,26=3,38=1/1,3 2/12=2,17=6,18=5,29=2,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7/7=1,29=1/1,2,3,16 1/10=7,14=-1,18=10,26=3/3(2) 2/29=1/2 99/12=1/99 2/29=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7/7=1/1,2,3,16 1/14=-1,18=10,26=3/3(-5) 2/29=1/2 6/19=2,28=1,40=-1/1,7 99/9=1,12=1/99 /home/michael/molsimp_comfiles/Mn_32a_32_OH/Mn_32a_32_OH.com auto gene 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 55 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 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 1 54.9380463 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 1.0078250 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 1.0078250 5 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 1 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 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 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-06 148 276 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= 16836 NPrTT= 94128 LenC2= 13659 LenP2D= 43146. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 560 RedAO= T EigKep= 1.71D-04 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001274 0.000469 0.150932 0.060686 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.545435e-04 (5D, 7F) 19 20 21 22 23 24 25 26 39 40 41 42 43 44 46 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 27 28 30 31 33 34 35 38 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 16 45 6-31+g(d) 10 18 29 32 36 37 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 6 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 7 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 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 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 7 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 7 No pseudopotential on this center. 38 6 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 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 433 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 46 46 46 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 0.000000 1.917462 0.000000 2.997257 1.354485 0.000000 4.224225 2.347109 1.412376 0.000000 5.435665 3.641839 2.449632 1.390762 0.000000 5.736183 4.203562 2.853595 2.429339 1.403659 0.000000 4.922601 3.749205 2.467591 2.787089 2.404991 1.388313 0.000000 3.514532 2.499990 1.439953 2.432927 2.802828 2.440465 1.409792 0.000000 3.079015 2.942081 2.474636 3.747765 4.246225 3.767372 2.493362 1.443669 0.000000 4.140600 4.301992 3.810495 4.998740 5.276262 4.499829 3.113562 2.576154 1.376538 0.000000 4.034315 4.796272 4.673407 5.998901 6.479876 5.832919 4.460068 3.687139 2.262742 1.406684 0.000000 5.142819 6.131613 6.076789 7.405386 7.857339 7.136631 5.750356 5.077850 3.665440 2.638092 1.406689 0.000000 5.149975 6.507498 6.729776 8.120960 8.755633 8.192296 6.828087 5.954796 4.511674 3.773151 2.375760 1.406075 0.000000 4.239376 5.861674 6.355486 7.766574 8.599597 8.259732 6.968145 5.872277 4.494785 4.179352 2.840194 2.518804 1.424573 0.000000 2.843160 4.475974 5.054150 6.458128 7.376762 7.176055 5.963165 4.743511 3.477511 3.558459 2.505768 2.915704 2.429491 1.402330 0.000000 2.032228 3.917699 4.815246 6.145427 7.250001 7.309826 6.256508 4.902364 3.912922 4.410822 3.637198 4.248560 3.747449 2.522865 1.353878 0.000000 2.765037 3.884866 4.123643 5.528732 6.284338 5.932685 4.662634 3.539698 2.173674 2.191641 1.383698 2.380947 2.638290 2.333007 1.384451 2.294229 0.000000 1.945694 2.580393 2.774976 4.184504 5.017572 4.829391 3.684552 2.390426 1.327348 2.199598 2.259834 3.558825 3.994579 3.597024 2.369920 2.599711 1.360247 0.000000 4.419886 2.523969 2.144334 1.086009 2.155825 3.415229 3.873095 3.413194 4.613827 5.927551 6.814610 8.215758 8.811783 8.310688 6.947855 6.434163 6.179319 4.819446 0.000000 6.352877 4.488366 3.422942 2.141345 1.086127 2.162966 3.392240 3.888905 5.332203 6.348363 7.564664 8.939338 9.840907 9.665966 8.423683 8.231841 7.358086 6.075536 2.471289 0.000000 6.802552 5.287736 3.938285 3.413370 2.168542 1.084693 2.150535 3.422144 4.641917 5.169273 6.553922 7.782255 8.928583 9.116262 8.102834 8.319818 6.812224 5.792058 4.313707 2.502316 0.000000 5.551452 4.640758 3.444000 3.873510 3.394687 2.148929 1.086518 2.152120 2.703457 2.805355 4.209233 5.352914 6.567080 6.927735 6.100209 6.612646 4.731260 4.019295 4.959496 4.297532 2.479864 0.000000 5.093779 5.033080 4.319204 5.330269 5.345358 4.342839 2.988671 2.929883 2.124623 1.014348 2.167850 3.077513 4.384961 5.007834 4.523087 5.421282 3.179219 3.169332 6.340008 6.370940 4.820317 2.343998 0.000000 6.149910 6.990109 6.781084 8.042566 8.337932 7.466706 6.085735 5.638947 4.311356 3.070956 2.198325 1.083427 2.175557 3.489705 3.998285 5.331766 3.391574 4.454904 8.923683 9.402440 7.986164 5.508330 3.166485 0.000000 6.185489 7.588552 7.811497 9.199087 9.804918 9.191102 7.814736 7.002524 5.559267 4.719148 3.359482 2.136459 1.086463 2.146879 3.395253 4.646869 3.724537 5.080982 9.897609 10.890875 9.884812 7.477075 5.213707 2.469342 0.000000 4.841233 6.605779 7.235141 8.638431 9.545538 9.276038 8.007542 6.865142 5.521497 5.263561 3.924092 3.476063 2.175489 1.085671 2.181072 2.892737 3.347872 4.528765 9.103388 10.598497 10.156763 8.001411 6.091332 4.349148 2.450947 0.000000 5.628537 6.639357 7.634095 8.377921 9.537733 10.040453 9.450916 8.262897 7.886238 8.662835 8.200877 8.797369 8.246303 7.091054 6.377827 5.439903 7.045261 6.851806 8.178492 10.188547 11.010804 10.035348 9.533752 9.768746 8.911908 6.993422 0.000000 4.301768 5.246133 6.254425 7.020885 8.205488 8.719509 8.136253 6.923924 6.606516 7.474550 7.117935 7.857702 7.438235 6.297185 5.390119 4.394745 5.923447 5.584615 6.845884 8.883315 9.712013 8.761587 8.355724 8.851843 8.219061 6.365627 1.393233 0.000000 3.665312 4.673238 5.521956 6.426537 7.519794 7.852936 7.149688 5.969808 5.534147 6.300025 5.941924 6.678578 6.359201 5.347207 4.442534 3.675604 4.841942 4.572362 6.452787 8.291619 8.819733 7.676930 7.152162 7.636584 7.168458 5.562034 2.395404 1.343133 0.000000 4.606301 5.705630 6.398893 7.364615 8.338188 8.496461 7.690813 6.600668 5.994653 6.513156 6.012777 6.529376 6.135329 5.250070 4.641444 4.183473 5.094115 5.107305 7.515437 9.148287 9.398851 8.063510 7.303523 7.407743 6.813917 5.390565 2.681710 2.279870 1.338590 0.000000 4.602039 5.660376 6.105313 7.171469 7.983960 7.899677 6.957718 5.982252 5.215357 5.486573 4.959022 5.381205 5.132017 4.527861 4.068385 4.054738 4.301467 4.504102 7.534432 8.872395 8.731344 7.155754 6.190350 6.162489 5.796399 4.850594 4.172988 3.628200 2.399246 1.492495 0.000000 4.123296 4.813354 5.034871 6.051093 6.755379 6.612753 5.702761 4.823341 4.196628 4.552903 4.330504 5.016515 5.114665 4.690091 3.995847 4.077847 3.793140 3.725919 6.510054 7.646439 7.415659 5.910998 5.187941 5.753959 5.923442 5.276321 4.913325 4.075797 2.750727 2.402552 1.344083 0.000000 4.737652 5.318630 5.259587 6.307375 6.794714 6.373864 5.337148 4.673918 3.905722 3.886061 3.705937 4.262878 4.609066 4.572637 4.100500 4.587020 3.616411 3.758948 6.953957 7.732333 7.059562 5.301724 4.344133 4.816864 5.361052 5.299287 6.220096 5.401801 4.065064 3.620525 2.263228 1.347129 0.000000 5.667343 6.489817 6.457450 7.575916 8.023710 7.474998 6.338612 5.731812 4.750111 4.364900 3.860684 3.935781 4.137919 4.345752 4.317129 5.056154 4.022960 4.573524 8.262527 8.988994 8.096670 6.120979 4.736008 4.328645 4.653332 4.965909 6.845882 6.208448 4.895919 4.166492 2.674013 2.414136 1.393268 0.000000 5.982742 7.102078 7.302918 8.471851 9.071231 8.645530 7.510808 6.744634 5.693974 5.390971 4.623295 4.490990 4.244960 4.208766 4.392540 5.006599 4.533026 5.230460 9.050677 10.036289 9.336859 7.374383 5.891100 4.979634 4.590456 4.535877 6.232150 5.827062 4.624944 3.641522 2.281478 2.756317 2.363847 1.388489 0.000000 5.536111 6.765795 7.177552 8.319825 9.078714 8.857564 7.806564 6.880838 5.924042 5.910107 5.150170 5.213451 4.782592 4.331566 4.303615 4.558251 4.691219 5.231846 8.752097 10.008234 9.642755 7.852294 6.557812 5.890306 5.221887 4.497047 4.927305 4.633909 3.535255 2.422843 1.346225 2.410072 2.721302 2.387056 1.339478 0.000000 5.853667 6.995404 7.722776 8.644779 9.617116 9.795099 9.009456 7.942007 7.319881 7.770910 7.183819 7.547902 7.015592 6.120840 5.710787 5.250659 6.302642 6.419100 8.739180 10.390954 10.677718 9.359079 8.541883 8.387772 7.554724 6.071085 2.401096 2.740050 2.397079 1.346385 2.431714 3.549467 4.644356 4.942754 4.131544 2.818180 0.000000 6.258048 7.367867 8.238137 9.066850 10.132945 10.475921 9.787988 8.660973 8.145774 8.739456 8.178870 8.610602 8.014595 6.975212 6.477168 5.776565 7.162247 7.163274 9.003153 10.837450 11.398591 10.247194 9.560618 9.509536 8.570229 6.830027 1.394651 2.369667 2.731297 2.279467 3.647055 4.639785 5.840642 6.244302 5.451116 4.122628 1.343242 0.000000 6.322355 7.269561 8.331334 8.988664 10.189037 10.795839 10.278790 9.076203 8.768576 9.607063 9.157410 9.769717 9.178794 7.965263 7.240083 6.204584 7.952514 7.709915 8.675273 10.776979 11.778115 10.920796 10.494983 10.761990 9.834229 7.803120 1.083399 2.170444 3.379046 3.765050 5.256022 5.971669 7.288440 7.928414 7.295531 5.980643 3.381530 2.169107 0.000000 4.003894 4.769190 5.881171 6.542762 7.800770 8.457420 7.978702 6.741036 6.573749 7.582674 7.332511 8.190101 7.828613 6.647062 5.597588 4.453875 6.069865 5.552356 6.232815 8.419533 9.477812 8.705823 8.479617 9.212912 8.673182 6.760233 2.167629 1.085997 2.068866 3.252757 4.466246 4.692714 5.991383 6.914692 6.665089 5.543584 3.825243 3.374954 2.532357 0.000000 4.797231 5.007985 4.686933 5.637027 5.956665 5.425746 4.418864 3.952626 3.373230 3.370099 3.583008 4.346981 4.989717 5.094561 4.495769 5.010353 3.689638 3.583865 6.381902 6.884086 6.046598 4.337335 3.669463 4.798489 5.806567 5.950380 6.938092 5.997244 4.685223 4.462016 3.236846 2.060964 1.087150 2.166305 3.368630 3.807741 5.560256 6.688982 7.978469 6.449442 0.000000 6.367473 7.083625 6.889394 7.985786 8.282149 7.562533 6.388700 5.970214 4.967419 4.309510 3.871443 3.748683 4.173277 4.717775 4.847516 5.768290 4.387730 5.016871 8.768512 9.251680 8.073808 5.989773 4.470564 3.868097 4.566153 5.399339 7.929039 7.271810 5.949869 5.249986 3.757524 3.393317 2.170199 1.083535 2.164547 3.370177 6.002104 7.313757 9.011403 7.945908 2.528856 0.000000 6.874435 8.084028 8.285831 9.484981 10.059834 9.567247 8.387613 7.657772 6.527534 6.063509 5.170971 4.746729 4.361212 4.484759 4.969284 5.690576 5.214147 6.073980 10.087586 11.039847 10.223821 8.163327 6.503281 5.093206 4.444552 4.659259 6.952954 6.678005 5.546127 4.488961 3.257037 3.841656 3.369433 2.162948 1.086116 2.067209 4.763014 6.056622 7.985307 7.552708 4.302146 2.524303 0.000000 7.323863 8.450096 9.319004 10.128950 11.182291 11.522901 10.838794 9.729940 9.195222 9.740109 9.131891 9.475307 8.812714 7.791909 7.410506 6.745104 8.150014 8.214869 10.046723 11.867961 12.429811 11.275876 10.546736 10.344467 9.282205 7.551957 2.166197 3.373118 3.816584 3.254589 4.497789 5.565274 6.700548 6.977870 6.066133 4.760112 2.067914 1.086145 2.525423 4.306365 7.587194 8.020536 6.539684 0.000000 1.851063 2.804986 4.151174 5.018952 6.382191 7.003329 6.434116 5.069017 4.883795 5.990026 5.824893 6.825658 6.603180 5.457953 4.178355 2.942326 4.492969 3.796757 4.801177 7.118030 8.087678 7.197038 6.935642 7.870858 7.558239 5.766368 4.917739 3.669790 3.654309 4.859648 5.390292 5.195864 6.114295 7.057171 7.130670 6.386981 5.889951 5.884960 5.336345 2.996900 6.302079 7.886738 8.009147 6.891681 0.000000 2.368088 3.689998 5.010720 5.946346 7.295615 7.853959 7.198214 5.807810 5.436547 6.414593 6.044435 6.889114 6.470851 5.205130 4.064280 2.723597 4.666553 4.229884 5.754798 8.054429 8.936501 7.891794 7.398340 7.962681 7.348345 5.338928 4.400002 3.296385 3.421608 4.541789 5.201273 5.253011 6.230624 7.041166 6.926413 6.083249 5.436967 5.349967 4.784595 2.727607 6.576573 7.918629 7.735514 6.306566 0.974291 0.000000 C21H15MnN6O3(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 0 439.20114899999993 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;;/rA:46MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1851608 0.1189195 0.0975962 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 0 439.20114899999993 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;;/rA:46MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.920586 0.000000 3.009745 1.348706 0.000000 4.234921 2.347669 1.412380 0.000000 5.444880 3.637541 2.445570 1.389932 0.000000 5.743373 4.192306 2.847206 2.428814 1.403672 0.000000 4.931200 3.736296 2.464611 2.790356 2.406732 1.387904 0.000000 3.522170 2.483355 1.436173 2.433755 2.801532 2.437745 1.410093 0.000000 3.070962 2.910924 2.464412 3.742321 4.242605 3.766506 2.496407 1.441451 0.000000 4.126696 4.271018 3.799994 4.993657 5.272972 4.498734 3.113314 2.571075 1.376302 0.000000 4.021011 4.770545 4.668739 5.997595 6.479622 5.834191 4.462720 3.687355 2.266650 1.405969 0.000000 5.133105 6.109115 6.072361 7.403382 7.854544 7.133660 5.748022 5.075847 3.668293 2.635200 1.406173 0.000000 5.146436 6.494248 6.732948 8.125482 8.758691 8.194257 6.830847 5.958734 4.517512 3.770229 2.374072 1.404127 0.000000 4.239523 5.856045 6.365280 7.776999 8.608877 8.267783 6.977179 5.881895 4.501967 4.175717 2.835877 2.514752 1.423215 0.000000 2.842393 4.472902 5.069106 6.473152 7.392038 7.191472 5.980436 4.760103 3.489346 3.559794 2.505250 2.915562 2.430677 1.401937 0.000000 2.050079 3.938674 4.852521 6.181065 7.286753 7.347035 6.295547 4.940247 3.940698 4.426365 3.647618 4.255604 3.751628 2.523583 1.359411 0.000000 2.751542 3.864120 4.125102 5.531626 6.288613 5.938845 4.671597 3.546486 2.179461 2.190846 1.384263 2.384248 2.643335 2.335559 1.387983 2.307177 0.000000 1.935186 2.556680 2.775990 4.186565 5.021043 4.834834 3.693798 2.397878 1.329083 2.195717 2.259133 3.560203 4.000171 3.604203 2.380726 2.626701 1.361424 0.000000 4.428954 2.531418 2.145145 1.085273 2.156075 3.415056 3.875620 3.412797 4.605317 5.919722 6.810218 8.211638 8.814454 8.319090 6.959445 6.464878 6.178240 4.817366 0.000000 6.363949 4.488909 3.420706 2.141534 1.086353 2.162262 3.393019 3.887857 5.328820 6.345332 7.564659 8.936652 9.844415 9.676226 8.439843 8.269620 7.362748 6.079363 2.473852 0.000000 6.809720 5.276175 3.931525 3.411476 2.166810 1.084327 2.149529 3.419710 4.643458 5.171481 6.557762 7.780998 8.931574 9.125225 8.119484 8.358064 6.820414 5.798974 4.312233 2.498642 0.000000 5.563400 4.628917 3.443216 3.876576 3.394528 2.146537 1.086259 2.156440 2.716933 2.816127 4.221080 5.357557 6.575826 6.942536 6.123891 6.656817 4.748883 4.036209 4.961829 4.295307 2.475823 0.000000 5.079467 4.999450 4.304207 5.321722 5.338702 4.338235 2.982647 2.919353 2.122066 1.013702 2.166711 3.072246 4.379446 5.002495 4.523735 5.436549 3.178525 3.165429 6.329307 6.364563 4.819995 2.348837 0.000000 6.137955 6.962903 6.770825 8.034938 8.328807 7.456926 6.076027 5.630708 4.310499 3.066291 2.197138 1.082410 2.172493 3.484828 3.997087 5.337724 3.393316 4.453510 8.914451 9.393097 7.977950 5.504582 3.158577 0.000000 6.183369 7.576209 7.814167 9.202933 9.806465 9.190798 7.814977 7.005014 5.564439 4.715756 3.358014 2.134997 1.086477 2.146510 3.396308 4.648920 3.729621 5.086585 9.900153 10.892787 9.885108 7.482446 5.207020 2.466569 0.000000 4.844372 6.604923 7.247427 8.651124 9.556634 9.285144 8.017264 6.875770 5.528255 5.258945 3.918756 3.470897 2.172651 1.084664 2.178408 2.886433 3.348954 4.535819 9.114621 10.610940 10.166518 8.016218 6.084828 4.343132 2.449153 0.000000 5.817932 6.787689 7.732714 8.483906 9.611316 10.075035 9.473076 8.309151 7.907419 8.634145 8.190048 8.768889 8.259047 7.176502 6.493500 5.663544 7.090361 6.916982 8.319002 10.272280 11.029710 10.034423 9.496607 9.708330 8.910760 7.117178 0.000000 4.546028 5.403405 6.347302 7.099336 8.245362 8.731378 8.152413 6.973787 6.652699 7.483143 7.162347 7.898316 7.532086 6.466594 5.583317 4.706256 6.027320 5.690067 6.949940 8.921961 9.705121 8.762379 8.350222 8.860260 8.305461 6.578096 1.394346 0.000000 3.885821 4.796985 5.590583 6.484209 7.542807 7.848226 7.145990 5.997063 5.556914 6.282481 5.962011 6.694167 6.430216 5.497725 4.622459 3.981658 4.926038 4.657750 6.533658 8.315343 8.798827 7.658409 7.123039 7.619251 7.231008 5.753528 2.398618 1.344402 0.000000 4.743857 5.798876 6.458920 7.439815 8.387569 8.506490 7.680589 6.608687 5.970115 6.428513 5.941685 6.434555 6.083505 5.279560 4.710563 4.374213 5.086048 5.126846 7.621046 9.210715 9.397337 8.028887 7.216541 7.280466 6.746673 5.459170 2.684307 2.285312 1.347172 0.000000 4.724003 5.731393 6.149843 7.230429 8.018110 7.895311 6.932438 5.976621 5.179360 5.382878 4.872581 5.268704 5.072928 4.561970 4.144113 4.246506 4.289934 4.518710 7.620388 8.918354 8.715582 7.104971 6.084153 6.013166 5.721856 4.926690 4.179363 3.644458 2.419704 1.495123 0.000000 4.463608 5.061148 5.232031 6.231368 6.883959 6.694856 5.782721 4.962768 4.334844 4.603119 4.426478 5.070830 5.235472 4.920909 4.296046 4.489918 4.004609 3.959782 6.714869 7.771664 7.466624 5.952178 5.205859 5.744099 6.010749 5.529615 4.937488 4.129590 2.818286 2.422878 1.349954 0.000000 5.011377 5.508205 5.415667 6.447843 6.890848 6.430016 5.394555 4.788404 4.033385 3.933062 3.812426 4.329194 4.746228 4.807600 4.385556 4.945778 3.828120 3.971930 7.112864 7.823920 7.086227 5.323696 4.354540 4.810941 5.464641 5.551262 6.245853 5.451212 4.122183 3.645172 2.284681 1.344392 0.000000 5.737686 6.512074 6.465342 7.599339 8.025870 7.440294 6.280288 5.694635 4.688285 4.217850 3.736394 3.773021 4.055828 4.367547 4.371938 5.195096 3.995633 4.566743 8.308307 9.001891 8.051527 6.033174 4.579950 4.110178 4.555508 5.027299 6.863557 6.238823 4.927535 4.179568 2.684522 2.403852 1.399392 0.000000 5.911656 7.019029 7.218700 8.423209 9.016055 8.555156 7.382138 6.613227 5.508622 5.120967 4.328041 4.137174 3.929996 3.998706 4.235665 4.963319 4.314255 5.069822 9.027404 10.002496 9.248156 7.221633 5.635026 4.600259 4.264872 4.380370 6.244924 5.840706 4.635959 3.648291 2.288239 2.751113 2.382568 1.397989 0.000000 5.474454 6.698410 7.108035 8.286090 9.038724 8.782941 7.695830 6.765618 5.755011 5.670149 4.890385 4.912901 4.506829 4.132790 4.150656 4.519012 4.485751 5.080404 8.744607 9.990156 9.569600 7.720426 6.334145 5.572487 4.937558 4.345246 4.935417 4.638558 3.536575 2.425426 1.351824 2.413278 2.746866 2.400535 1.344260 0.000000 5.953598 7.089901 7.793978 8.749688 9.702858 9.832876 9.011655 7.952964 7.277719 7.655919 7.060129 7.380214 6.870990 6.052810 5.697915 5.355846 6.238676 6.405539 8.881596 10.500100 10.707668 9.329892 8.429544 8.187447 7.382854 6.030406 2.401088 2.743307 2.404970 1.347252 2.424584 3.540818 4.646235 4.943834 4.138927 2.827659 0.000000 6.389393 7.492024 8.330889 9.189062 10.232349 10.527266 9.808054 8.693390 8.130236 8.657295 8.093403 8.487081 7.916155 6.949561 6.500231 5.910682 7.133630 7.178361 9.164986 10.958893 11.439869 10.236807 9.477624 9.353309 8.446235 6.831357 1.395720 2.374643 2.740739 2.284045 3.647063 4.643119 5.850083 6.251515 5.462041 4.133516 1.344780 0.000000 6.519206 7.428177 8.436698 9.098356 10.264789 10.833648 10.307339 9.130545 8.801050 9.593507 9.163637 9.761341 9.212272 8.068326 7.368322 6.431441 8.012079 7.786002 8.819843 10.861428 11.798939 10.927150 10.471227 10.722219 9.855652 7.945084 1.083561 2.168901 3.380323 3.767865 5.262904 5.994810 7.313127 7.947019 7.310676 5.991128 3.382573 2.170402 0.000000 4.308534 4.954555 5.982544 6.606107 7.818845 8.459182 8.002719 6.808721 6.658081 7.642356 7.440853 8.305482 8.003020 6.893439 5.859994 4.830038 6.236795 5.706247 6.313344 8.424362 9.456916 8.721667 8.518587 9.296763 8.845276 7.050811 2.170723 1.088297 2.070604 3.261054 4.489305 4.764934 6.056966 6.955303 6.681707 5.548689 3.830824 3.381425 2.530836 0.000000 5.217292 5.341886 4.992109 5.894276 6.152661 5.586675 4.615668 4.241413 3.714209 3.631641 3.898068 4.593021 5.281280 5.466609 4.929011 5.496745 4.094286 3.996528 6.644294 7.055475 6.156012 4.492995 3.867283 4.958757 6.050502 6.319330 6.968739 6.061699 4.759750 4.492404 3.262520 2.070443 1.090795 2.178703 3.391782 3.836895 5.559797 6.696601 8.006979 6.537906 0.000000 6.422822 7.093340 6.889064 8.000589 8.277535 7.523069 6.326142 5.929165 4.907103 4.163294 3.751023 3.582763 4.093954 4.736146 4.894058 5.886992 4.363093 5.008576 8.803421 9.256906 8.024289 5.896898 4.308110 3.630191 4.469201 5.452878 7.946821 7.303860 5.982680 5.262916 3.767892 3.384688 2.173293 1.083373 2.170942 3.381372 6.001699 7.319343 9.030251 7.989783 2.539141 0.000000 6.709620 7.928512 8.139811 9.384313 9.961640 9.435753 8.209919 7.466098 6.270445 5.716566 4.771225 4.252524 3.867835 4.107466 4.677458 5.518782 4.888087 5.826587 10.011872 10.968222 10.100817 7.963039 6.176603 4.575170 3.915781 4.327829 6.966945 6.687401 5.551471 4.496987 3.267299 3.841787 3.392646 2.178046 1.091394 2.072580 4.777433 6.072660 8.002569 7.561754 4.330055 2.536523 0.000000 7.434568 8.574646 9.418577 10.269923 11.305028 11.591643 10.866043 9.763893 9.169129 9.639036 9.015448 9.308145 8.659585 7.710654 7.389490 6.833184 8.090687 8.212014 10.232032 12.020162 12.491140 11.268060 10.447312 10.142944 9.094258 7.487933 2.171329 3.380744 3.828093 3.259857 4.493955 5.556365 6.698151 6.977155 6.075235 4.772171 2.070413 1.088115 2.531778 4.315442 7.578277 8.016748 6.556697 0.000000 1.862287 2.796607 4.140623 4.996232 6.360126 6.986747 6.427446 5.063529 4.877009 5.986211 5.832515 6.844048 6.635380 5.497237 4.209397 2.982129 4.502909 3.796970 4.770887 7.094359 8.070781 7.198558 6.928297 7.885940 7.595130 5.814078 5.230397 4.041720 3.962825 5.086489 5.582632 5.560168 6.405129 7.182593 7.142414 6.412983 6.092457 6.128221 5.659295 3.462508 6.698954 7.992585 7.933972 7.115515 0.000000 2.364914 3.673225 4.995239 5.919821 7.270420 7.834786 7.188767 5.798531 5.426549 6.408186 6.050952 6.909138 6.506961 5.249236 4.094991 2.757568 4.673844 4.225015 5.720416 8.027641 8.917610 7.891707 7.390088 7.980205 7.390916 5.394964 4.726295 3.697300 3.746322 4.772706 5.398036 5.611456 6.521587 7.175106 6.945762 6.112771 5.633111 5.588992 5.121307 3.233528 6.962739 8.034301 7.666960 6.517321 0.972440 0.000000 C21H15MnN6O3(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 0 439.20114899999993 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;;/rA:46MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1821725 0.1170803 0.0973664 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= 578 579 579 579 580 MxSgAt= 46 MxSgA2= 46. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 16836 NPrTT= 94128 LenC2= 13629 LenP2D= 42985. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 560 RedAO= T EigKep= 1.91D-04 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 579 580 580 580 580 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1466.68298232803 -1466.99806483924 -0.315082511207 -1467.17214356714 -0.174078727906 -1458.89832062842 8.273822938722 -1467.36964540254 -8.471324774122 -1467.59398831885 -0.224342916309 -1467.61746071209 -0.023472393234 -1467.62144862574 -0.003987913653 -1467.62199666840 -0.000548042656 -1467.62224092003 -0.000244251637 -1467.62225617528 -0.000015255246 -1467.62226829423 -0.000012118953 -1467.62227096940 -0.000002675169 -1467.62227139103 -0.000000421627 -1467.62227146692 -0.000000075893 -1467.62227147385 -0.000000006929 -1467.62227147602 -0.000000002169 -1467.62227147691 -0.000000000895 -1467.62227147729 -0.000000000377 -1467.62227147746 -0.000000000175 -1467.62227147769 -0.000000000226 -1467.62227148 21 6.0554 1.410102053598e+03 -9.787503119405e+03 3.722611451613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1096222 IEndB= 1096222 NGot= 13421772800 MDV= 13421035423 LenX= 13421035423 LenY= 13420680803 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. 6.0554 alpha 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O V V V V V -0.264840 -0.260897 -0.254354 -0.252442 -0.250003 -0.236308 -0.224152 -0.202792 -0.192135 -0.113880 -0.078078 -0.061950 -0.058708 -0.056363 1.246277 1.481658 2.369645 2.666013 3.251270 1.966802 1.336605 1.807462 1.685378 5.535605 1.604246 1.611059 1.656667 1.650009 beta 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O V V V V V V V V V -0.254095 -0.236438 -0.223829 -0.209063 -0.194481 -0.083266 -0.077912 -0.068991 -0.064879 -0.064394 -0.060356 -0.056330 -0.043255 -0.028363 1.701489 1.944270 1.325331 1.557193 1.604287 3.541666 1.814262 5.277041 5.283141 4.667016 2.034548 1.715094 3.310150 6.039176 1.410102053598D+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 Mn O C C C C C C C N C C C C C O C N H 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 H 55 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 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 1 0.00003 0.00580 0.00223 -0.00099 -0.00054 0.00115 0.00075 0.00355 0.00141 -0.00238 -0.00138 0.00214 -0.00141 0.00042 0.00168 -0.00106 0.00141 -0.06064 -0.00008 -0.00027 -0.00020 -0.00001 -0.00054 -0.00041 -0.00005 -0.00015 0.00004 0.00002 0.00354 0.00007 0.00004 0.00060 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.01740 0.00550 0.00764 -0.87963 0.62718 -0.27906 -0.15171 0.32214 0.21056 0.99746 0.39507 -0.19250 -0.38897 0.60045 -0.39695 0.11789 0.47328 0.16066 0.39494 -4.89834 -0.09051 -0.29852 -0.22654 -0.01205 -0.59870 -0.45752 -0.05724 -0.16750 0.01025 0.00619 0.28602 0.02014 0.01063 0.04816 -0.00275 0.00127 0.00097 0.00007 0.00246 -0.00004 0.00807 0.01999 0.00190 0.00226 0.00049 0.00350 -2.63771 6.14079 0.00273 -0.31387 0.22379 -0.09958 -0.05413 0.11495 0.07513 0.35592 0.14097 -0.06869 -0.13879 0.21426 -0.14164 0.04207 0.16888 0.05733 0.14092 -1.74785 -0.03230 -0.10652 -0.08083 -0.00430 -0.21363 -0.16326 -0.02042 -0.05977 0.00366 0.00221 0.10206 0.00719 0.00379 0.01718 -0.00098 0.00045 0.00035 0.00003 0.00088 -0.00002 0.00288 0.00713 0.00068 0.00081 0.00017 0.00125 -0.94120 2.19119 0.00255 -0.29341 0.20920 -0.09309 -0.05060 0.10745 0.07023 0.33272 0.13178 -0.06421 -0.12975 0.20029 -0.13241 0.03933 0.15787 0.05359 0.13174 -1.63391 -0.03019 -0.09958 -0.07556 -0.00402 -0.19971 -0.15261 -0.01909 -0.05587 0.00342 0.00206 0.09541 0.00672 0.00354 0.01606 -0.00092 0.00042 0.00032 0.00002 0.00082 -0.00001 0.00269 0.00667 0.00063 0.00075 0.00016 0.00117 -0.87984 2.04835 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 0.083042 -0.011716 0.017914 0.007691 0.002778 0.003256 0.004479 0.010654 -0.001101 -0.001137 -0.007106 -0.004258 -0.002948 -0.002446 -0.014325 -0.005887 -0.025822 0.010328 0.003145 0.001885 0.001956 0.001468 -0.000969 -0.002809 -0.001964 -0.000513 0.004852 0.009109 0.018415 0.007004 0.002736 -0.002826 -0.004057 -0.001970 -0.000235 0.001749 0.004492 0.003809 0.003080 0.006962 -0.005087 -0.001850 -0.000074 0.002462 -0.012523 0.022549 -0.771547 -0.047985 -0.017381 -0.009090 -0.003571 -0.007588 -0.005606 -0.015163 -0.009730 -0.012580 0.014184 0.001036 0.009394 -0.000762 0.040476 -0.057869 0.049280 -0.013534 -0.000612 -0.001719 -0.002412 -0.001378 0.002718 0.005232 0.004393 0.004162 -0.002251 -0.003951 -0.013556 -0.005793 -0.003811 -0.004859 -0.000452 0.001216 0.000632 -0.000881 -0.003155 -0.002280 -0.000966 0.000772 -0.000938 0.001480 0.000783 -0.001419 -0.183538 -0.012048 0.688506 0.059701 -0.000533 0.001398 0.000793 0.004333 0.001127 0.004510 0.010831 0.013717 -0.007078 0.003223 -0.006447 0.003208 -0.026151 0.063756 -0.023458 0.003205 -0.002533 -0.000166 0.000455 -0.000090 -0.001749 -0.002423 -0.002429 -0.003649 -0.002601 -0.005158 -0.004859 -0.001212 0.001075 0.007685 0.004508 0.000754 -0.000397 -0.000868 -0.001337 -0.001529 -0.002114 -0.007734 0.006025 0.000370 -0.000709 -0.001043 0.196061 -0.010501 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 -0.042713 0.040937 -0.002591 -0.002785 -0.001577 0.001300 0.003330 0.009712 0.021861 0.007389 0.002495 0.001183 -0.002711 -0.005596 -0.024314 0.023395 0.003621 0.040355 -0.007748 -0.001709 0.000550 0.002920 0.005752 0.001142 -0.001410 -0.006289 0.003076 0.007569 0.005590 -0.001373 -0.004375 -0.004620 -0.002549 -0.002301 -0.002895 -0.003655 -0.000558 0.000995 0.002738 0.012773 -0.000592 -0.001204 -0.002107 0.000580 -0.009517 0.045279 0.931254 0.073316 -0.030673 -0.000088 -0.001741 0.002237 -0.005257 -0.012079 0.003218 0.018478 -0.002409 0.009460 -0.003358 0.010270 -0.008808 0.053242 0.001488 -0.027054 -0.006442 -0.003041 -0.003052 -0.004251 -0.003057 0.000123 -0.000227 -0.002253 0.002493 0.006077 0.016234 0.008113 0.007909 0.009707 0.003755 0.002197 0.002409 0.003633 0.003643 0.002355 0.001123 0.004933 0.001055 0.001040 0.001375 0.001354 0.154361 -0.041638 0.353427 0.030301 0.001043 0.002181 0.001520 0.000902 -0.001985 -0.007782 -0.016025 -0.003715 -0.005190 -0.000571 0.000694 0.003074 0.006430 0.004913 -0.013843 -0.024726 0.004868 0.001257 -0.000362 -0.002517 -0.004970 -0.001542 0.000279 0.003258 0.000929 0.002581 0.003185 -0.000822 -0.003834 -0.007520 -0.007025 -0.004180 -0.002776 -0.002508 -0.000148 0.000318 0.000552 0.003702 -0.006995 -0.003122 -0.001675 0.000194 0.132950 -0.029369 0.3888 0.8311 -0.3977 0.7227 -0.5429 -0.4278 0.5714 0.121 0.8117 -0.9607 -0.4362 1.3968 -126.75 -57.547 184.297 -45.228 -20.534 65.762 -42.279 -19.196 61.475 1 Mn 55 -0.6662 0.7193 0.197 0.5206 0.6376 -0.5678 0.534 0.2757 0.7992 -0.0776 -0.0415 0.1191 5.615 3.006 -8.621 2.004 1.073 -3.076 1.873 1.003 -2.876 2 O 17 0.5965 0.1188 0.7938 -0.0339 0.9918 -0.1229 0.8019 -0.0464 -0.5956 -0.0234 -0.0174 0.0408 -3.143 -2.338 5.481 -1.122 -0.834 1.956 -1.048 -0.78 1.828 3 C 13 0.1524 0.9708 -0.1855 0.0956 0.1724 0.9804 0.9837 -0.1671 -0.0666 -0.0099 0.0018 0.0082 -1.334 0.238 1.096 -0.476 0.085 0.391 -0.445 0.079 0.366 4 C 13 0.1576 0.9587 -0.2367 0.5511 0.1135 0.8267 0.8194 -0.2607 -0.5105 -0.0042 -2.0E-4 0.0044 -0.564 -0.021 0.586 -0.201 -0.008 0.209 -0.188 -0.007 0.195 5 C 13 -0.106 0.9929 -0.0544 0.7746 0.0482 -0.6306 0.6235 0.1089 0.7742 -0.0078 0.0015 0.0063 -1.044 0.203 0.84 -0.372 0.073 0.3 -0.348 0.068 0.28 6 C 13 -0.2535 0.9644 0.0749 0.5638 0.0844 0.8216 0.7861 0.2505 -0.5651 -0.0066 -0.0027 0.0093 -0.89 -0.36 1.251 -0.318 -0.129 0.446 -0.297 -0.12 0.417 7 C 13 -0.2315 0.953 0.1955 0.6181 -0.011 0.786 0.7512 0.3028 -0.5865 -0.0191 -0.0049 0.024 -2.566 -0.655 3.22 -0.915 -0.234 1.149 -0.856 -0.218 1.074 8 C 13 -0.5615 0.762 0.3226 0.6915 0.2179 0.6888 -0.4546 -0.6098 0.6493 -0.0326 0.009 0.0236 -4.377 1.207 3.171 -1.562 0.431 1.131 -1.46 0.403 1.058 9 C 13 -0.6123 0.6847 0.3953 0.5535 0.7282 -0.404 0.5646 0.0285 0.8249 -0.0213 -0.0049 0.0262 -0.823 -0.189 1.012 -0.294 -0.067 0.361 -0.274 -0.063 0.338 10 N 14 0.6215 0.1038 0.7765 0.7727 -0.2452 -0.5856 0.1296 0.9639 -0.2326 -0.0097 -0.0061 0.0158 -1.302 -0.815 2.116 -0.464 -0.291 0.755 -0.434 -0.272 0.706 11 C 13 0.8226 -0.1089 -0.5581 0.0773 0.9938 -0.0799 0.5633 0.0226 0.8259 -0.0108 0.0012 0.0097 -1.454 0.157 1.296 -0.519 0.056 0.463 -0.485 0.053 0.432 12 C 13 0.5324 0.0478 0.8452 0.8163 0.2355 -0.5275 -0.2242 0.9707 0.0863 -0.0085 -0.0016 0.0101 -1.144 -0.209 1.353 -0.408 -0.075 0.483 -0.381 -0.07 0.451 13 C 13 0.7218 0.4471 -0.5282 -0.2968 0.8895 0.3474 0.6252 -0.094 0.7748 -0.0134 0.0023 0.0111 -1.802 0.309 1.493 -0.643 0.11 0.533 -0.601 0.103 0.498 14 C 13 0.5863 0.1264 0.8002 0.725 0.3587 -0.5879 -0.3613 0.9249 0.1186 -0.0316 -0.0192 0.0508 -4.239 -2.578 6.817 -1.513 -0.92 2.432 -1.414 -0.86 2.274 15 C 13 -0.4511 0.8801 0.1483 0.7486 0.4636 -0.4741 0.486 0.1028 0.8679 -0.069 -0.0251 0.0941 4.995 1.817 -6.813 1.782 0.649 -2.431 1.666 0.606 -2.272 16 O 17 0.703 -0.157 -0.6936 0.7099 0.0969 0.6976 0.0423 0.9828 -0.1796 -0.0281 -0.0239 0.052 -3.771 -3.203 6.973 -1.345 -1.143 2.488 -1.258 -1.068 2.326 17 C 13 -0.5547 0.8243 0.1136 0.4903 0.2134 0.845 0.6723 0.5244 -0.5225 -0.0441 -0.0187 0.0628 -1.701 -0.723 2.423 -0.607 -0.258 0.865 -0.567 -0.241 0.808 18 N 14 0.7043 0.4466 0.5518 0.1001 0.7071 -0.7 0.7028 -0.5483 -0.4533 -0.0068 -0.0065 0.0133 -3.636 -3.484 7.12 -1.297 -1.243 2.54 -1.213 -1.162 2.375 19 H 1 0.057 0.9027 -0.4264 0.6339 0.2972 0.714 0.7713 -0.311 -0.5553 -0.0024 -0.0023 0.0048 -1.291 -1.25 2.541 -0.461 -0.446 0.907 -0.431 -0.417 0.848 20 H 1 -0.1361 0.9905 -0.0193 0.6058 0.0986 0.7895 0.7839 0.0958 -0.6135 -0.0025 -0.0019 0.0044 -1.323 -1.03 2.354 -0.472 -0.368 0.84 -0.441 -0.344 0.785 21 H 1 0.5944 0.1181 0.7955 -0.4071 0.8973 0.171 0.6935 0.4254 -0.5814 -0.0036 -0.0032 0.0068 -1.942 -1.698 3.64 -0.693 -0.606 1.299 -0.648 -0.566 1.214 22 H 1 -0.5803 0.6829 0.4437 0.6305 0.0319 0.7756 0.5155 0.7298 -0.449 -0.0054 -0.0044 0.0098 -2.881 -2.368 5.249 -1.028 -0.845 1.873 -0.961 -0.79 1.751 23 H 1 0.8068 -0.2105 -0.5521 0.5767 0.0772 0.8133 0.1286 0.9746 -0.1836 -0.0032 -0.0025 0.0057 -1.702 -1.324 3.027 -0.607 -0.473 1.08 -0.568 -0.442 1.01 24 H 1 0.5051 0.0681 0.8604 0.8376 0.2017 -0.5077 -0.2081 0.9771 0.0448 -0.0025 -0.0022 0.0047 -1.355 -1.155 2.511 -0.484 -0.412 0.896 -0.452 -0.385 0.837 25 H 1 0.7878 0.5991 -0.1431 0.283 -0.1457 0.948 -0.5471 0.7873 0.2843 -0.0049 -0.0048 0.0097 -2.607 -2.573 5.18 -0.93 -0.918 1.848 -0.87 -0.858 1.728 26 H 1 -0.3538 0.9352 0.0172 -0.25 -0.1123 0.9617 0.9013 0.336 0.2735 -0.0034 -0.0034 0.0068 -0.456 -0.451 0.907 -0.163 -0.161 0.323 -0.152 -0.15 0.302 27 C 13 -0.5018 0.6243 0.5987 0.0389 -0.6752 0.7366 0.8641 0.3929 0.3145 -0.0076 -0.0072 0.0148 -1.014 -0.967 1.981 -0.362 -0.345 0.707 -0.338 -0.322 0.661 28 C 13 -0.0466 0.9699 -0.2392 -0.4755 0.189 0.8592 0.8785 0.1538 0.4523 -0.0146 -0.0131 0.0278 -0.563 -0.507 1.07 -0.201 -0.181 0.382 -0.188 -0.169 0.357 29 N 14 -0.5274 -0.0677 0.8469 0.04 0.9937 0.1043 0.8486 -0.0889 0.5214 -0.0062 -0.0059 0.0121 -0.832 -0.796 1.628 -0.297 -0.284 0.581 -0.277 -0.266 0.543 30 C 13 0.7096 0.4485 -0.5435 -0.0935 0.8244 0.5583 0.6984 -0.3453 0.6269 -0.0061 -0.0059 0.012 -0.817 -0.793 1.61 -0.291 -0.283 0.574 -0.272 -0.265 0.537 31 C 13 0.8601 0.3864 -0.333 -0.183 0.8431 0.5056 0.4762 -0.374 0.7959 -0.0087 -0.0084 0.017 -0.334 -0.323 0.657 -0.119 -0.115 0.234 -0.111 -0.108 0.219 32 N 14 0.7066 -0.4272 -0.5642 0.645 0.7167 0.2652 0.291 -0.5513 0.7819 -0.0055 -0.0053 0.0109 -0.74 -0.717 1.457 -0.264 -0.256 0.52 -0.247 -0.239 0.486 33 C 13 -0.4228 0.4964 0.7582 0.8334 0.5416 0.1101 -0.356 0.6784 -0.6427 -0.0032 -0.0032 0.0064 -0.43 -0.426 0.856 -0.154 -0.152 0.306 -0.144 -0.142 0.286 34 C 13 0.8329 0.4078 -0.3741 0.0223 0.6506 0.7591 -0.553 0.6406 -0.5328 -0.0027 -0.0027 0.0054 -0.367 -0.363 0.73 -0.131 -0.13 0.26 -0.122 -0.121 0.244 35 C 13 0.6913 0.624 -0.3645 -0.1286 0.6025 0.7877 0.7111 -0.4976 0.4967 -0.0035 -0.0034 0.0068 -0.134 -0.13 0.264 -0.048 -0.047 0.094 -0.045 -0.043 0.088 36 N 14 0.2781 0.8418 -0.4625 -0.3357 0.5364 0.7744 0.9 -0.0601 0.4318 -0.0033 -0.003 0.0063 -0.126 -0.116 0.242 -0.045 -0.042 0.086 -0.042 -0.039 0.081 37 N 14 -0.3351 0.741 0.5819 -0.1743 -0.6557 0.7346 0.9259 0.1448 0.3489 -0.0025 -0.0024 0.0049 -0.333 -0.318 0.651 -0.119 -0.114 0.232 -0.111 -0.106 0.217 38 C 13 -0.4468 0.6251 0.64 0.1703 -0.6429 0.7468 0.8783 0.4427 0.1808 -0.0024 -0.0023 0.0047 -1.258 -1.245 2.503 -0.449 -0.444 0.893 -0.42 -0.415 0.835 39 H 1 0.6056 -0.5539 -0.5714 0.2165 -0.5763 0.788 0.7658 0.6009 0.2291 -0.0094 -0.0091 0.0185 -5.002 -4.848 9.85 -1.785 -1.73 3.515 -1.668 -1.617 3.286 40 H 1 -0.4167 0.7554 0.5057 0.9057 0.3924 0.16 0.0776 -0.5247 0.8478 -0.0053 -0.0052 0.0105 -2.825 -2.751 5.576 -1.008 -0.982 1.99 -0.942 -0.918 1.86 41 H 1 0.7047 -0.3065 -0.64 0.6666 0.5951 0.449 -0.2432 0.7429 -0.6236 -0.0023 -0.0022 0.0045 -1.212 -1.187 2.398 -0.432 -0.423 0.856 -0.404 -0.396 0.8 42 H 1 -0.6451 -0.0312 0.7635 0.5139 0.7218 0.4637 -0.5655 0.6914 -0.4496 -0.0018 -0.0018 0.0036 -0.962 -0.956 1.918 -0.343 -0.341 0.684 -0.321 -0.319 0.64 43 H 1 -0.3326 0.6225 0.7084 0.1021 0.7705 -0.6292 0.9375 0.137 0.3198 -0.0015 -0.0015 0.003 -0.804 -0.801 1.605 -0.287 -0.286 0.573 -0.268 -0.267 0.535 44 H 1 0.2848 0.8848 -0.3689 0.8617 -0.4049 -0.3059 0.42 0.2307 0.8777 -0.242 -0.0628 0.3049 17.513 4.547 -22.06 6.249 1.623 -7.872 5.842 1.517 -7.358 45 O 17 2.01613363e+00 3.11287562e+00 -1.85535445e+00 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 25 8 6 6 6 6 6 6 6 7 6 6 6 6 6 8 6 7 1 1 1 1 1 1 1 1 6 6 7 6 6 7 6 6 6 7 7 6 1 1 1 1 1 1 8 1 -0.000169910 0.007075575 0.003557767 -0.002280283 0.003239319 0.000642631 0.000389689 -0.000731999 0.000652842 0.000099096 -0.000204966 -0.000610170 -0.000021896 0.000158487 -0.000177202 0.000326325 0.000294449 -0.000240010 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0.000249015 -0.002549610 -0.001336947 0.000765346 0.000622228 0.003199912 -0.000015887 0.000126828 -0.005335976 -0.001359397 -0.001729796 0.000489825 -0.000738011 0.000361293 -0.001672023 -0.000895999 -0.000058749 -0.000035495 -0.000039080 0.000172135 -0.000173767 0.000228813 0.000865170 0.001350661 0.000873933 -0.000415490 -0.000519075 0.000207662 0.000016157 -0.000200598 0.000043775 -0.000182446 -0.000124223 0.000005708 0.000637404 -0.002969926 -0.002123309 -0.001662952 -0.000267456 0.000862416 0.011100141 0.001956753 (Enter /ichec/packages/gaussian/09e01/l716.exe) 6.0559 6.0568 6.0571 6.0575 6.0576 6.0584 open 1 1 1 -1467.59153725855 -1467.62442112452 -0.032883865966 -1467.62458213899 -0.000161014472 -1467.62469711655 -0.000114977557 -1467.62473520257 -0.000038086021 -1467.62473865118 -0.000003448615 -1467.62533423741 -0.000000000066 -1467.62533424 8 6.0582 1.409970501355e+03 -9.751378610513e+03 3.704490961289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1096222 IEndB= 1096222 NGot= 13421772800 MDV= 13421035423 LenX= 13421035423 LenY= 13420680803 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. 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1.82169 1.82598 1.83096 1.83641 1.83907 1.85869 1.86450 1.87479 1.88365 1.89025 1.89736 1.90432 1.90495 1.91398 1.91683 1.92732 1.93500 1.93953 1.95070 1.96131 1.96213 1.97475 1.97949 1.98338 1.98706 1.99913 2.00180 2.01232 2.01486 2.02412 2.02802 2.03819 2.04079 2.05018 2.06061 2.07219 2.07425 2.08556 2.09463 2.11017 2.11439 2.12202 2.14845 2.16124 2.17626 2.18026 2.18688 2.19614 2.20013 2.20583 2.23740 2.25093 2.25854 2.27048 2.27925 2.28444 2.29902 2.30091 2.30487 2.31408 2.32346 2.33542 2.34096 2.34439 2.35335 2.36772 2.38348 2.38731 2.40290 2.40766 2.41326 2.41645 2.42341 2.42472 2.42714 2.42789 2.43216 2.43708 2.44977 2.46510 2.47598 2.47779 2.48372 2.48639 2.51425 2.51945 2.52483 2.52750 2.53678 2.53846 2.54917 2.55584 2.56686 2.57631 2.58616 2.59989 2.60393 2.60806 2.60997 2.62092 2.62621 2.63131 2.63656 2.63854 2.64946 2.65299 2.65868 2.68518 2.69272 2.70458 2.70913 2.71387 2.71636 2.72251 2.72491 2.72746 2.73424 2.75373 2.76165 2.77095 2.78390 2.79215 2.80962 2.84737 2.86415 2.89191 2.89740 2.91563 2.92918 2.94613 2.97512 3.00249 3.01736 3.03925 3.04896 3.06479 3.08388 3.12341 3.15921 3.16805 3.19533 3.20750 3.24709 3.24877 3.26945 3.28043 3.28960 3.29418 3.29603 3.29951 3.34183 3.35899 3.37928 3.40114 3.43140 3.43579 3.47093 3.49242 3.53111 3.54992 3.67692 3.84002 3.84982 3.86814 3.91610 5.34881 5.36493 5.36939 5.37224 5.37648 5.38563 5.38967 27.06751 5-A. 1.73736697e+00 3.16041602e+00 -2.16605065e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1245 7.9121 -4.7158 10.5405 -157.6818 -152.3366 -187.7500 31.8906 -19.3952 -5.4696 8.2410 13.5862 -21.8272 31.8906 -19.3952 -5.4696 72.5154 76.9186 12.9983 -55.2574 -95.5709 -13.2048 30.7883 25.9992 -48.9692 11.3928 -8036.0957 -4253.3142 -2427.6275 635.4643 -486.2910 205.6324 -44.5897 -58.0028 -94.7847 -1667.2848 -1800.5513 -1205.7649 -8.1888 -118.0684 -24.5970 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)