Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 141 C1[X(C24H16MnN4O4)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 463.21924899999976 0 6 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1,11.1,12.1;/rA:49MnO1C3O1C3C3C3C3C3C3O1O1N2HHHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;;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/423077/Gau-71919.inp" -scrdir="/localscratch/423077/" chk=Mn_31a_26_VAC_HSbgas.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/Mn_31a_26_VAC/Mn_31a_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 55 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 54.9380463 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 5 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= 13474 LenP2D= 42205. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 589 RedAO= T EigKep= 6.64D-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 2.1950000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 26 33 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 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 0 463.21924899999976 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1,11.1,12.1;/rA:49MnO1C3O1C3C3C3C3C3C3O1O1N2HHHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.357127 0.000000 3.124889 1.259587 0.000000 2.299511 2.261381 1.282301 0.000000 3.117423 2.389624 1.516917 2.375282 0.000000 4.452623 2.903197 2.575438 3.676508 1.396589 0.000000 4.984798 4.293949 3.828845 4.772165 2.400053 1.397261 0.000000 4.449276 5.050047 4.268008 4.900838 2.755566 2.417354 1.397507 0.000000 3.112446 4.710673 3.671539 3.972014 2.333481 2.754975 2.399932 1.396736 0.000000 3.110142 5.948994 4.787848 4.734555 3.669602 4.266949 3.829762 2.577217 1.516723 0.000000 2.278830 5.976477 4.732301 4.335909 3.967995 4.898191 4.772327 3.678450 2.375803 1.283384 0.000000 4.340086 7.061773 5.949989 5.978703 4.710702 5.052151 4.298739 2.908108 2.390366 1.258957 2.260755 0.000000 2.226630 3.545588 2.406379 2.634021 1.341647 2.386631 2.759343 2.386862 1.341322 2.403443 2.629875 3.543659 0.000000 5.266710 2.641357 2.811905 4.064577 2.155444 1.083528 2.168863 3.409171 3.838039 5.348391 5.938043 6.126574 3.361306 0.000000 6.069631 4.991302 4.724066 5.759305 3.389367 2.156494 1.085056 2.157142 3.389623 4.726168 5.760596 4.998247 3.844396 2.506031 0.000000 5.261614 6.124241 5.349531 5.941171 3.838649 3.409211 2.169199 1.083546 2.155880 2.815484 4.068784 2.649211 3.361588 4.322302 2.507098 0.000000 2.369205 5.554203 4.529967 3.481450 4.900349 6.202301 6.810739 6.312486 5.034508 4.819295 3.817701 5.899188 4.226759 6.887162 7.858802 7.063759 0.000000 3.229907 6.599165 5.603379 4.428539 6.065684 7.412031 8.017259 7.447367 6.107376 5.691915 4.529582 6.706442 5.337408 8.099458 9.083557 8.157098 1.362118 0.000000 4.567381 7.644063 6.739368 5.577438 7.272929 8.591970 9.210752 8.654752 7.344624 6.893921 5.746644 7.840703 6.598478 9.235369 10.258313 9.339458 2.404059 1.378810 0.000000 5.141487 7.757812 6.944919 5.909404 7.472757 8.700980 9.324788 8.848478 7.638520 7.303333 6.290325 8.224767 6.907175 9.283997 10.321331 9.529814 2.774689 2.388125 1.407196 0.000000 6.560683 8.978893 8.244121 7.235270 8.808359 9.999715 10.624203 10.163289 8.987745 8.630316 7.634342 9.494625 8.281841 10.542246 11.594296 10.818115 4.192602 3.724730 2.501442 1.420728 0.000000 7.296695 9.301406 8.661421 7.788410 9.196752 10.278390 10.890253 10.508082 9.444630 9.191229 8.322938 10.018853 8.770601 10.757013 11.794782 11.146519 4.966381 4.802898 3.735292 2.418827 1.377303 0.000000 6.889381 8.514160 7.930447 7.218795 8.390539 9.357511 9.948677 9.652354 8.707725 8.602842 7.888565 9.423827 8.061668 9.790980 10.792148 10.289783 4.724077 4.958948 4.215815 2.811474 2.436820 1.423356 0.000000 5.614198 7.257133 6.617393 5.942111 7.022895 7.996759 8.588196 8.300394 7.355833 7.321370 6.651057 8.189923 6.693096 8.459975 9.448891 8.967412 3.590502 4.111424 3.723781 2.470987 2.837032 2.434968 1.376221 0.000000 4.541062 6.787523 6.002266 5.130465 6.447423 7.583057 8.197236 7.805319 6.699103 6.541798 5.698931 7.482914 5.974650 8.136925 9.150185 8.504202 2.309022 2.690087 2.413070 1.434025 2.464015 2.804946 2.416431 1.421951 0.000000 3.248066 5.653513 4.762388 3.915851 5.120546 6.289166 6.901049 6.507589 5.378013 5.310999 4.511841 6.330051 4.613048 6.895409 7.882597 7.248561 1.312985 2.334798 2.792207 2.454213 3.729821 4.169603 3.642034 2.385612 1.365253 0.000000 3.117286 6.735180 5.699389 4.486966 6.134240 7.507672 8.087807 7.465195 6.083831 5.583051 4.351146 6.586704 5.337570 8.228188 9.170607 8.158729 2.068070 1.083559 2.162620 3.394032 4.649664 5.810355 6.035489 5.189307 3.769588 3.271023 0.000000 5.361356 8.520305 7.623944 6.413798 8.190283 9.535359 10.150858 9.554507 8.211908 7.668099 6.461561 8.574477 7.483371 10.185869 11.211348 10.217777 3.382889 2.147376 1.084982 2.176754 2.782135 4.146005 4.907842 4.634910 3.417796 3.876353 2.515582 0.000000 7.184817 9.772223 9.021709 7.940281 9.621231 10.860370 11.488813 10.981844 9.753831 9.307005 8.234825 10.154638 9.047281 11.421181 12.484005 11.626824 4.855216 4.112827 2.750358 2.166335 1.085474 2.151851 3.429510 3.922485 3.443698 4.612706 4.875785 2.588369 0.000000 8.374716 10.311002 9.710179 8.841668 10.265337 11.330192 11.940215 11.562418 10.512980 10.238290 9.368544 11.034220 9.852124 11.787318 12.829218 12.183610 6.034865 5.790474 4.630493 3.406295 2.136644 1.085313 2.170175 3.405695 3.890042 5.254379 6.760499 4.869738 2.482990 0.000000 7.749981 9.047639 8.552185 7.954099 8.980966 9.841267 10.409911 10.179397 9.338519 9.304688 8.688995 10.079469 8.732862 10.214432 11.185429 10.790399 5.685518 6.015239 5.300908 3.896303 3.407063 2.169873 1.085092 2.136411 3.405166 4.519237 7.095844 5.977929 4.312080 2.480996 0.000000 5.583634 6.785426 6.213557 5.732644 6.523951 7.362430 7.926450 7.731134 6.924242 7.046455 6.550561 7.891481 6.304505 7.777159 8.720126 8.392267 3.903032 4.711036 4.576666 3.446953 3.921941 3.430217 2.154760 1.085006 2.164780 2.592520 5.749448 5.559104 5.007357 4.314651 2.489696 0.000000 2.324373 5.487475 4.432228 3.505035 4.650050 5.919253 6.456664 5.910311 4.638243 4.401232 3.464538 5.449767 3.905260 6.649466 7.501187 6.635303 3.785908 3.850200 5.163451 6.197462 7.560584 8.574284 8.484858 7.356392 6.073634 5.008223 3.077466 5.567012 7.903963 9.595547 9.455788 7.547004 0.000000 3.272932 5.806910 4.931201 3.866080 5.503433 6.806326 7.521656 7.120547 5.873970 5.736629 4.763283 6.810163 4.979697 7.398597 8.558948 7.909801 4.134799 3.897683 5.043015 6.171766 7.445203 8.536229 8.593980 7.576269 6.253610 5.364135 3.046875 5.278924 7.669851 9.505430 9.595387 7.884176 1.371239 0.000000 4.573906 6.725051 5.971321 5.010805 6.550945 7.771756 8.471376 8.095159 6.917833 6.762160 5.845922 7.750405 6.090342 8.310460 9.465214 8.845386 5.477447 5.100580 6.128126 7.337395 8.537726 9.690204 9.843322 8.879874 7.541718 6.713651 4.165657 6.185706 8.645560 10.616433 10.858846 9.225024 2.409988 1.374734 0.000000 5.123603 7.330080 6.546603 5.761102 6.874067 7.968391 8.498912 8.042462 6.955804 6.716081 5.929793 7.552918 6.335901 8.557734 9.436572 8.680908 6.404098 6.110052 7.211408 8.441586 9.680231 10.837278 10.950568 9.930927 8.589422 7.667149 5.124716 7.271189 9.794762 11.783420 11.964334 10.219117 2.822611 2.418470 1.420981 0.000000 6.536766 8.460056 7.776925 7.053810 8.120043 9.136382 9.649973 9.228506 8.218906 7.981974 7.252886 8.737579 7.645051 9.669779 10.533996 9.825147 7.788190 7.414671 8.438714 9.709896 10.895987 12.091380 12.270688 11.288349 9.935842 9.054917 6.402710 8.391145 10.930985 13.005368 13.294600 11.603521 4.241910 3.741291 2.504451 1.420101 0.000000 7.275309 9.207490 8.509597 7.917357 8.654312 9.542356 9.898825 9.421242 8.524076 8.230315 7.639565 8.826119 8.134287 10.105917 10.710465 9.900882 8.740318 8.437952 9.513419 10.783779 12.001191 13.190261 13.328708 12.302137 10.955842 10.009400 7.416439 9.487215 12.054208 14.122428 14.347007 12.569219 5.048034 4.842278 3.748831 2.425324 1.380809 0.000000 6.877038 8.996627 8.213603 7.733425 8.112592 8.903234 9.081395 8.504067 7.686850 7.320266 6.867009 7.777923 7.494043 9.546753 9.850469 8.872485 8.565381 8.405015 9.570171 10.789852 12.066764 13.207410 13.248102 12.155092 10.841778 9.807769 7.418284 9.646082 12.200732 14.177138 14.243048 12.345376 4.838057 5.026466 4.241493 2.822207 2.438014 1.419740 0.000000 5.602066 7.987437 7.106074 6.625553 6.908107 7.737580 7.880368 7.232091 6.356232 5.950800 5.492620 6.447493 6.196644 8.455294 8.696332 7.613509 7.381245 7.330338 8.556750 9.714607 11.030963 12.120305 12.087088 10.957749 9.674474 8.594925 6.397269 8.736057 11.242075 13.115296 13.061677 11.105829 3.710293 4.186468 3.746748 2.471051 2.828440 2.427970 1.378783 0.000000 4.533090 7.060378 6.152512 5.502181 6.170680 7.182696 7.521106 6.933991 5.888536 5.550663 4.882281 6.282345 5.480368 7.882878 8.437945 7.474283 6.160681 6.063423 7.286644 8.449918 9.762933 10.859519 10.852780 9.747691 8.442852 7.399962 5.125843 7.478751 9.976772 11.850837 11.839929 9.941264 2.416867 2.765805 2.438869 1.431770 2.455328 2.801185 2.421534 1.420841 0.000000 3.167870 6.147036 5.105985 4.422065 5.030704 6.126210 6.454832 5.800714 4.642264 4.279083 3.533100 5.132443 4.207851 6.909196 7.434808 6.387279 4.925185 5.006962 6.311017 7.369522 8.730456 9.751193 9.645601 8.493053 7.229633 6.122906 4.183312 6.658378 9.050421 10.772953 10.605861 8.633312 1.329265 2.323006 2.752112 2.440561 3.735699 4.216314 3.728198 2.480643 1.415818 0.000000 3.256860 5.576775 4.764948 3.568599 5.548570 6.905695 7.738235 7.418611 6.154051 6.098192 5.081377 7.241459 5.128294 7.434018 8.789979 8.270551 3.562456 3.262141 4.303167 5.370234 6.603721 7.673861 7.757882 6.796428 5.492057 4.716000 2.572545 4.572119 6.840066 8.625980 8.755596 7.156790 2.084331 1.084507 2.151584 3.415955 4.648133 5.834039 6.097523 5.269072 3.848893 3.277144 0.000000 5.393938 7.206889 6.576356 5.578476 7.328128 8.558902 9.354180 9.055877 7.882851 7.777251 6.831796 8.794737 6.972557 9.015568 10.343285 9.845563 5.999934 5.491513 6.351818 7.564211 8.663434 9.838181 10.086462 9.214930 7.888605 7.188976 4.599770 6.292018 8.684448 10.708667 11.103549 9.625931 3.385037 2.137024 1.085311 2.177749 2.762431 4.132548 4.908435 4.639906 3.431645 3.836761 2.488575 0.000000 7.165558 8.877730 8.280792 7.500952 8.785481 9.838256 10.454063 10.101389 9.068119 8.878916 8.091798 9.692994 8.390568 10.305882 11.348438 10.751581 8.203077 7.727862 8.643465 9.925570 11.038982 12.255916 12.512428 11.598354 10.244902 9.453840 6.729393 8.509493 11.005071 13.126853 13.541753 11.968780 4.886083 4.110890 2.746976 2.167805 1.085854 2.150263 3.426974 3.914293 3.438118 4.604946 4.847670 2.559429 0.000000 8.350892 10.128489 9.490336 8.918229 9.662899 10.512783 10.870026 10.422757 9.567104 9.284037 8.713682 9.843573 9.185030 11.036465 11.647609 10.882965 9.778580 9.428829 10.459666 11.751659 12.936960 14.148285 14.328066 13.325380 11.971056 11.051503 8.395442 10.374794 12.943050 15.060157 15.353336 13.611808 6.112297 5.820766 4.637758 3.411015 2.139074 1.085791 2.167265 3.401457 3.886851 5.302069 6.769860 4.845967 2.477279 0.000000 7.735980 9.789632 9.020770 8.629248 8.800794 9.479968 9.539112 8.936062 8.231882 7.836765 7.503191 8.150548 8.175199 10.126842 10.233018 9.200439 9.501526 9.374767 10.547298 11.758799 13.040559 14.173541 14.194022 13.084604 11.785432 10.728149 8.395913 10.625437 13.178366 15.147073 15.180391 13.246071 5.805700 6.085735 5.326922 3.907447 3.410954 2.170233 1.085442 2.141041 3.410456 4.616695 7.162319 5.977751 4.311353 2.482789 0.000000 5.580194 8.055475 7.123911 6.763145 6.695206 7.409517 7.368321 6.618240 5.839185 5.355135 5.068149 5.688504 5.899982 8.192900 8.133760 6.876061 7.495628 7.572305 8.834638 9.921540 11.261544 12.293962 12.179543 11.010543 9.779848 8.648438 6.708832 9.091723 11.534492 13.306599 13.121917 11.089462 4.037843 4.800321 4.605475 3.449343 3.914665 3.421758 2.151805 1.086278 2.168060 2.710714 5.853612 5.572655 5.000517 4.308269 2.486315 0.000000 3.108145 6.215835 5.110406 4.605351 4.713735 5.687628 5.801938 4.998861 3.886533 3.387554 2.812579 4.129094 3.736320 6.567190 6.752722 5.474382 5.078421 5.342053 6.671287 7.626643 9.007220 9.952049 9.745223 8.544097 7.353918 6.180243 4.635171 7.109462 9.400116 10.991398 10.663470 8.594101 2.061814 3.295451 3.838617 3.432345 4.621359 4.869171 4.092177 2.721862 2.172151 1.087037 4.141722 4.922800 5.564781 5.937592 4.802258 2.498332 0.000000 C24H16MnN4O4(6) 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 0 463.21924899999976 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1,11.1,12.1;/rA:49MnO1C3O1C3C3C3C3C3C3O1O1N2HHHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1365622 0.0806853 0.0609944 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= 590 591 591 592 592 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1548.19156460394 -1548.19717864118 -0.005614037238 -1548.21620264394 -0.019024002769 -1548.21770779392 -0.001505149973 -1548.21875045578 -0.001042661863 -1548.21881416519 -0.000063709407 -1548.21884202362 -0.000027858430 -1548.21884370973 -0.000001686116 -1548.21884410223 -0.000000392492 -1548.21884412708 -0.000000024856 -1548.21884413707 -0.000000009992 -1548.21884414084 -0.000000003771 -1548.21884414212 -0.000000001274 -1548.21884414266 -0.000000000543 -1548.21884414297 -0.000000000304 -1548.21884414312 -0.000000000155 -1548.21884414315 -0.000000000033 -1548.21884414314 0.000000000009 -1548.21884414 18 8.7565 1.491194929402e+03 -1.005741653160e+04 3.790259995157e+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. 8.7565 alpha 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O O O O O O V V V V V -0.258801 -0.252061 -0.246731 -0.240333 -0.219874 -0.218702 -0.213511 -0.210366 -0.189397 -0.182566 -0.124313 -0.095699 -0.081869 -0.066764 -0.051095 3.256524 3.599238 1.405376 1.494966 2.867272 2.419229 2.775404 2.420114 2.499917 2.907208 1.685444 1.465418 1.516192 1.483175 1.736578 beta 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O V V V V V V V V V V -0.222641 -0.219131 -0.211586 -0.195733 -0.186611 -0.125436 -0.097036 -0.082731 -0.069043 -0.059662 -0.043168 -0.039763 -0.036596 -0.030860 -0.027678 2.338290 2.225684 2.251899 2.405087 2.384724 1.674599 1.512695 1.546624 1.656276 2.274404 2.423139 1.958628 4.244703 4.280890 4.534162 1.491194929402D+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 Mn 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 55 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 0.00003 0.00330 -0.00176 0.04330 0.00005 -0.00056 0.00142 -0.00055 0.00006 -0.00137 0.04120 0.00312 0.05559 0.00038 -0.00013 0.00038 0.02712 0.00289 0.00056 0.00055 -0.00035 0.00049 -0.00027 0.00041 0.00128 0.00925 0.00026 0.00009 0.00003 -0.00005 0.00003 -0.00003 0.02836 0.00255 0.00082 0.00059 -0.00037 0.00050 -0.00029 0.00057 0.00066 0.00244 0.00033 0.00013 0.00003 -0.00005 0.00004 -0.00005 0.00033 0.00751 -0.40051 -0.39533 -5.24919 0.01226 -0.12546 0.31889 -0.12408 0.01244 -0.30816 -4.99459 -0.37837 3.59197 0.33590 -0.11753 0.33656 1.75227 0.65000 0.12623 0.12428 -0.07827 0.11118 -0.05970 0.09273 0.28806 0.59797 0.23058 0.08374 0.02964 -0.04735 0.02907 -0.03083 1.83247 0.57338 0.18400 0.13249 -0.08349 0.11261 -0.06536 0.12813 0.14906 0.54888 0.29723 0.11943 0.02704 -0.04810 0.03554 -0.04250 0.29222 0.00268 -0.14291 -0.14106 -1.87304 0.00437 -0.04477 0.11379 -0.04428 0.00444 -0.10996 -1.78220 -0.13501 1.28170 0.11986 -0.04194 0.12009 0.62525 0.23194 0.04504 0.04435 -0.02793 0.03967 -0.02130 0.03309 0.10279 0.21337 0.08228 0.02988 0.01058 -0.01690 0.01037 -0.01100 0.65387 0.20459 0.06566 0.04727 -0.02979 0.04018 -0.02332 0.04572 0.05319 0.19586 0.10606 0.04261 0.00965 -0.01716 0.01268 -0.01517 0.10427 0.00251 -0.13360 -0.13187 -1.75094 0.00409 -0.04185 0.10637 -0.04139 0.00415 -0.10279 -1.66602 -0.12621 1.19815 0.11204 -0.03921 0.11227 0.58449 0.21682 0.04210 0.04146 -0.02611 0.03708 -0.01991 0.03093 0.09609 0.19946 0.07691 0.02793 0.00989 -0.01579 0.00970 -0.01028 0.61125 0.19126 0.06138 0.04419 -0.02785 0.03756 -0.02180 0.04274 0.04972 0.18309 0.09915 0.03984 0.00902 -0.01605 0.01186 -0.01418 0.09747 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 -0.035148 0.012722 -0.029277 -0.094737 -0.018701 -0.011241 -0.000047 -0.010354 -0.015536 -0.024054 -0.078187 0.017008 -0.079181 -0.004973 -0.002874 -0.004237 0.079871 0.002689 0.005735 0.004941 0.004236 0.001608 0.004993 0.007112 0.015837 0.035109 -0.015143 0.000192 0.001869 0.002122 0.003112 0.008112 0.051616 -0.007134 0.002248 0.002996 0.003071 0.001155 0.004193 0.005617 0.012201 0.029368 -0.018077 -0.001308 0.001123 0.001645 0.002636 0.006915 0.035641 -0.012216 -0.000499 0.008904 -0.122058 0.024755 0.015536 0.008579 0.016755 0.029443 0.014249 -0.104394 -0.001927 0.170721 0.006457 0.006475 0.007421 -0.012214 0.015651 0.004764 -0.002586 0.000134 -0.002620 -0.001475 -0.005056 -0.006056 -0.024660 0.038096 0.004508 0.000132 -0.000861 -0.001497 -0.003912 0.015358 0.019147 0.004967 0.001063 0.000045 -0.000189 -0.001411 -0.002858 -0.003156 -0.009560 0.025329 0.004032 0.000611 -0.000309 -0.001125 -0.003772 -0.021497 0.047364 -0.012223 0.020373 0.216794 -0.006054 -0.004295 -0.008532 -0.006401 -0.013907 0.009805 0.182581 -0.015082 -0.091541 -0.001484 -0.003601 -0.003183 -0.067657 -0.018340 -0.010499 -0.002355 -0.004370 0.001012 -0.003518 -0.002056 -0.009781 -0.010450 -0.022953 -0.004700 -0.002001 -0.001262 -0.001615 -0.004200 -0.066975 -0.012013 -0.007216 -0.004059 -0.003116 -0.000967 -0.002782 -0.002759 -0.009045 -0.019809 -0.007252 -0.002725 -0.001734 -0.001336 -0.001511 -0.003143 -0.014144 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 -0.015802 0.004663 -0.006188 0.013124 -0.008855 -0.005963 -0.002150 -0.007868 -0.016647 -0.015847 -0.009392 0.000083 -0.065375 -0.002145 -0.002308 -0.003787 -0.081374 -0.031189 -0.012173 -0.007054 -0.003407 -0.001891 -0.001195 -0.000883 -0.007466 -0.011322 -0.022086 -0.006729 -0.002854 -0.001454 -0.000411 0.001392 0.098669 0.024124 0.011763 0.007234 0.004146 0.001789 0.002775 0.003204 0.011020 0.022379 0.010764 0.005391 0.002860 0.001804 0.001401 0.002009 0.010561 0.035281 -0.007821 -0.002253 0.026698 -0.004954 -0.000962 -0.001370 0.001930 0.005940 0.014081 0.057326 -0.000741 -0.005154 -0.000982 -0.000223 0.001391 -0.006211 -0.003844 -0.001308 -0.000796 -0.000198 -0.000269 0.000195 0.000327 -0.000148 0.001142 -0.003057 -0.000886 -0.000309 -0.000100 0.000146 0.000853 -0.018763 -0.010869 -0.003539 -0.002619 -0.000408 -0.001098 0.000973 0.001483 0.001013 0.006206 -0.005381 -0.002509 -0.000946 -0.000289 0.000609 0.003394 0.023887 -0.005596 0.012816 0.031751 0.052527 0.027678 0.008345 0.001124 -0.004311 -0.020452 -0.029237 -0.077488 -0.012200 0.022045 0.006004 0.000809 -0.004299 0.005446 0.004043 0.002039 -0.000376 0.000643 -0.000756 0.000307 -0.000579 0.000374 -0.003546 0.008820 0.001253 0.000237 0.000005 0.000004 0.000133 -0.017407 -0.015415 -0.006791 0.000749 -0.001976 0.002033 -0.000886 0.002505 -0.000993 0.009622 -0.025172 -0.004237 -0.000900 -0.000052 0.000157 0.000479 0.003520 0.901 0.3123 -0.3011 -0.244 0.9387 0.2435 0.3587 -0.1459 0.922 -0.0524 -0.0096 0.062 -6.916 -1.261 8.177 -2.468 -0.45 2.918 -2.307 -0.421 2.728 1 Mn 55 0.2483 -0.5214 0.8164 0.038 0.8474 0.5296 0.9679 0.1005 -0.2302 -0.0228 0.0077 0.0151 1.649 -0.559 -1.09 0.588 -0.199 -0.389 0.55 -0.186 -0.364 2 O 17 0.9664 0.2353 -0.1039 -0.2462 0.7294 -0.6382 -0.0743 0.6423 0.7628 -0.0305 -0.0168 0.0473 -4.098 -2.253 6.351 -1.462 -0.804 2.266 -1.367 -0.751 2.118 3 C 13 -0.2464 0.961 -0.1258 0.9652 0.2316 -0.1217 0.0878 0.1514 0.9846 -0.1323 -0.095 0.2272 9.573 6.871 -16.444 3.416 2.452 -5.868 3.193 2.292 -5.485 4 O 17 -0.1067 -0.5186 0.8484 0.9808 0.085 0.1753 -0.163 0.8508 0.4996 -0.0223 -0.0204 0.0427 -2.999 -2.731 5.73 -1.07 -0.975 2.045 -1.0 -0.911 1.911 5 C 13 0.961 0.2428 -0.1324 0.2024 -0.2913 0.935 -0.1884 0.9253 0.3291 -0.0126 -0.0071 0.0197 -1.693 -0.953 2.646 -0.604 -0.34 0.944 -0.565 -0.318 0.883 6 C 13 0.1437 -0.0462 0.9885 0.9608 0.2458 -0.1282 -0.237 0.9682 0.0797 -0.0088 -4.0E-4 0.0092 -1.179 -0.056 1.234 -0.421 -0.02 0.44 -0.393 -0.019 0.412 7 C 13 0.9619 0.2383 -0.1343 0.0856 0.2042 0.9752 -0.2598 0.9495 -0.176 -0.0126 -0.0071 0.0197 -1.687 -0.957 2.644 -0.602 -0.342 0.944 -0.563 -0.319 0.882 8 C 13 0.3748 0.4427 0.8146 0.8808 0.1042 -0.4619 -0.2893 0.8906 -0.3508 -0.0223 -0.0206 0.0429 -2.991 -2.767 5.758 -1.067 -0.987 2.055 -0.998 -0.923 1.921 9 C 13 0.9584 0.2301 -0.1686 -0.0309 0.6712 0.7406 -0.2836 0.7046 -0.6504 -0.0303 -0.0173 0.0476 -4.071 -2.319 6.39 -1.453 -0.827 2.28 -1.358 -0.774 2.131 10 C 13 -0.1352 0.9545 0.2659 0.9715 0.1804 -0.1536 0.1946 -0.2376 0.9517 -0.1247 -0.089 0.2136 9.02 6.44 -15.46 3.219 2.298 -5.516 3.009 2.148 -5.157 11 O 17 0.0151 0.5123 0.8587 -0.0386 0.8584 -0.5115 0.9991 0.0254 -0.0327 -0.0224 0.0053 0.017 1.619 -0.386 -1.233 0.578 -0.138 -0.44 0.54 -0.129 -0.411 12 O 17 0.96 0.2469 -0.1322 0.1479 -0.0459 0.9879 -0.2378 0.968 0.0805 -0.0953 -0.0933 0.1886 -3.675 -3.6 7.275 -1.311 -1.284 2.596 -1.226 -1.201 2.427 13 N 14 0.9638 0.2369 -0.1224 0.217 -0.4306 0.8761 -0.1548 0.8709 0.4664 -0.0054 -0.0047 0.0101 -2.868 -2.496 5.364 -1.023 -0.891 1.914 -0.957 -0.833 1.789 14 H 1 0.1417 -0.0466 0.9888 0.9636 0.2354 -0.127 -0.2269 0.9708 0.0782 -0.0037 -0.0034 0.0071 -1.959 -1.818 3.777 -0.699 -0.649 1.348 -0.653 -0.607 1.26 15 H 1 0.9604 0.2329 -0.1527 0.0634 0.351 0.9342 -0.2712 0.9069 -0.3224 -0.0054 -0.0047 0.0101 -2.869 -2.51 5.379 -1.024 -0.896 1.919 -0.957 -0.837 1.794 16 H 1 -0.0553 -0.1758 0.9829 0.5023 0.8458 0.1796 0.8629 -0.5036 -0.0415 -0.0683 -0.0594 0.1277 -2.633 -2.29 4.924 -0.94 -0.817 1.757 -0.878 -0.764 1.642 17 N 14 0.777 0.6199 0.1095 -0.0272 -0.1407 0.9897 -0.6289 0.772 0.0925 -0.0227 -0.0188 0.0415 -3.051 -2.524 5.575 -1.089 -0.901 1.989 -1.018 -0.842 1.859 18 C 13 -0.0409 -0.1614 0.986 0.6956 0.7038 0.144 0.7172 -0.6918 -0.0835 -0.0108 -0.0069 0.0176 -1.446 -0.919 2.366 -0.516 -0.328 0.844 -0.482 -0.307 0.789 19 C 13 0.5121 0.8442 0.1582 -0.0452 -0.1575 0.9865 0.8578 -0.5123 -0.0425 -0.0069 -0.0023 0.0092 -0.931 -0.303 1.234 -0.332 -0.108 0.44 -0.31 -0.101 0.411 20 C 13 -0.0441 -0.17 0.9845 0.4941 0.8528 0.1694 0.8683 -0.4939 -0.0463 -0.0045 -0.0017 0.0062 -0.6 -0.23 0.83 -0.214 -0.082 0.296 -0.2 -0.077 0.277 21 C 13 0.3508 0.9198 0.1755 -0.0771 -0.1585 0.9844 0.9333 -0.3589 0.0153 -0.0035 0.0012 0.0023 -0.468 0.155 0.313 -0.167 0.055 0.112 -0.156 0.052 0.104 22 C 13 -0.0461 -0.1699 0.9844 0.1698 0.9698 0.1753 0.9844 -0.1752 0.0158 -0.0036 -0.0016 0.0052 -0.48 -0.218 0.699 -0.171 -0.078 0.249 -0.16 -0.073 0.233 23 C 13 0.0658 0.9827 0.1732 -0.0519 -0.1699 0.9841 0.9965 -0.0737 0.0398 -0.0052 -0.002 0.0072 -0.7 -0.265 0.965 -0.25 -0.094 0.344 -0.234 -0.088 0.322 24 C 13 -0.0523 -0.1994 0.9785 0.2904 0.9345 0.206 0.9555 -0.2949 -0.009 -0.0098 -0.0083 0.0181 -1.322 -1.113 2.435 -0.472 -0.397 0.869 -0.441 -0.371 0.812 25 C 13 0.1716 0.9665 0.1909 -0.0705 -0.1813 0.9809 0.9826 -0.1818 0.037 -0.0274 -0.0099 0.0372 -1.056 -0.381 1.437 -0.377 -0.136 0.513 -0.352 -0.127 0.479 26 N 14 -0.0554 -0.1592 0.9857 0.9401 0.3242 0.1051 -0.3363 0.9325 0.1317 -0.0242 -0.0231 0.0473 -12.915 -12.325 25.24 -4.608 -4.398 9.006 -4.308 -4.111 8.419 27 H 1 -0.0576 -0.1728 0.9833 0.8084 0.5699 0.1475 -0.5858 0.8034 0.1068 -0.0049 -0.0047 0.0096 -2.597 -2.515 5.112 -0.927 -0.897 1.824 -0.866 -0.839 1.705 28 H 1 -0.0345 -0.1542 0.9874 0.5967 0.7894 0.1442 0.8017 -0.5942 -0.0648 -0.002 -0.002 0.004 -1.082 -1.057 2.139 -0.386 -0.377 0.763 -0.361 -0.353 0.713 29 H 1 0.3749 0.9115 0.1692 -0.042 -0.1656 0.9853 0.9261 -0.3765 -0.0238 -0.0015 -0.0013 0.0027 -0.778 -0.671 1.449 -0.278 -0.24 0.517 -0.259 -0.224 0.483 30 H 1 -0.0458 -0.1787 0.9828 0.081 0.98 0.182 0.9957 -0.088 0.0304 -0.0016 -0.0015 0.0032 -0.865 -0.817 1.682 -0.309 -0.291 0.6 -0.289 -0.272 0.561 31 H 1 -0.0469 -0.1846 0.9817 -0.124 0.9763 0.1776 0.9912 0.1134 0.0687 -0.0043 -0.0041 0.0083 -2.276 -2.169 4.445 -0.812 -0.774 1.586 -0.759 -0.723 1.483 32 H 1 -0.1239 0.3314 0.9353 -0.6358 0.6972 -0.3313 0.7619 0.6357 -0.1243 -0.0707 -0.0664 0.137 -2.725 -2.559 5.284 -0.972 -0.913 1.886 -0.909 -0.854 1.763 33 N 14 0.8556 -0.363 0.369 -0.174 0.4697 0.8655 0.4874 0.8048 -0.3388 -0.0221 -0.0182 0.0402 -2.959 -2.441 5.401 -1.056 -0.871 1.927 -0.987 -0.814 1.802 34 C 13 -0.2902 0.5548 0.7797 0.7276 -0.4013 0.5564 0.6216 0.7288 -0.2872 -0.0107 -0.0069 0.0177 -1.44 -0.932 2.372 -0.514 -0.333 0.846 -0.48 -0.311 0.791 35 C 13 0.5575 -0.5522 0.62 -0.3363 0.5326 0.7767 0.759 0.6415 -0.1112 -0.0071 -0.0024 0.0095 -0.95 -0.324 1.274 -0.339 -0.115 0.455 -0.317 -0.108 0.425 36 C 13 -0.2808 0.5871 0.7592 0.538 -0.5588 0.6311 0.7948 0.5857 -0.1589 -0.0045 -0.0017 0.0062 -0.603 -0.23 0.833 -0.215 -0.082 0.297 -0.201 -0.077 0.278 37 C 13 0.3977 -0.6252 0.6715 -0.4972 0.4683 0.7305 0.7711 0.6244 0.1246 -0.0035 0.0011 0.0024 -0.471 0.145 0.326 -0.168 0.052 0.116 -0.157 0.049 0.109 38 C 13 -0.2955 0.5989 0.7443 -0.2331 0.7104 -0.6641 0.9265 0.3697 0.0703 -0.0039 -0.0015 0.0054 -0.521 -0.2 0.721 -0.186 -0.071 0.257 -0.174 -0.067 0.241 39 C 13 -0.137 0.7657 -0.6285 -0.3881 0.5423 0.7452 0.9114 0.346 0.2229 -0.0055 -0.0017 0.0072 -0.736 -0.229 0.966 -0.263 -0.082 0.345 -0.246 -0.076 0.322 40 C 13 -0.3284 0.6047 0.7256 0.3254 -0.6488 0.6879 0.8867 0.462 0.0163 -0.0103 -0.0076 0.018 -1.386 -1.024 2.41 -0.495 -0.365 0.86 -0.462 -0.342 0.804 41 C 13 0.1756 -0.646 0.7429 -0.4169 0.6348 0.6505 0.8918 0.4239 0.1578 -0.0267 -0.0144 0.0411 -3.584 -1.932 5.516 -1.279 -0.689 1.968 -1.196 -0.644 1.84 42 C 13 -0.5035 0.4984 0.7057 0.841 0.0955 0.5326 0.198 0.8617 -0.4672 -0.0212 -0.0203 0.0415 -11.306 -10.811 22.117 -4.034 -3.858 7.892 -3.771 -3.606 7.377 43 H 1 -0.317 0.5609 0.7648 0.8144 -0.2524 0.5226 0.4862 0.7885 -0.3767 -0.0048 -0.0046 0.0094 -2.557 -2.448 5.005 -0.912 -0.874 1.786 -0.853 -0.817 1.669 44 H 1 -0.218 0.5156 0.8286 0.6598 -0.5478 0.5144 0.7191 0.6589 -0.2208 -0.002 -0.002 0.004 -1.091 -1.061 2.152 -0.389 -0.379 0.768 -0.364 -0.354 0.718 45 H 1 0.4234 -0.6268 0.6541 -0.2909 0.5898 0.7534 0.858 0.5092 -0.0674 -0.0015 -0.0013 0.0027 -0.786 -0.675 1.461 -0.28 -0.241 0.521 -0.262 -0.225 0.487 46 H 1 -0.3061 0.6185 0.7237 -0.1431 0.7217 -0.6773 0.9412 0.3109 0.1324 -0.0016 -0.0015 0.0032 -0.872 -0.827 1.699 -0.311 -0.295 0.606 -0.291 -0.276 0.567 47 H 1 -0.3277 0.6158 0.7166 0.0559 0.7698 -0.6359 0.9431 0.1683 0.2866 -0.0043 -0.004 0.0083 -2.285 -2.146 4.431 -0.815 -0.766 1.581 -0.762 -0.716 1.478 48 H 1 PT4550.700S 2019-10-17T01:01:45.000+01:00 -19.02494 -19.01709 -18.99788 -18.99191 -14.36278 -14.34362 -14.32336 -14.28275 -10.20753 -10.20529 -10.19826 -10.19423 -10.19233 -10.19208 -10.19138 -10.18818 -10.17689 -10.17566 -10.17435 -10.17231 -10.16944 -10.16924 -10.16513 -10.16328 -10.16163 -10.15991 -10.15906 -10.15664 -10.15536 -10.13947 -10.12864 -10.12777 -3.20623 -2.15008 -2.14554 -2.14352 -1.04021 -0.98761 -0.97954 -0.95887 -0.92288 -0.89742 -0.89076 -0.88604 -0.86756 -0.84901 -0.80676 -0.79982 -0.77800 -0.77783 -0.76861 -0.74524 -0.74377 -0.69334 -0.66860 -0.65983 -0.64019 -0.62993 -0.62162 -0.61665 -0.61159 -0.56324 -0.54960 -0.54242 -0.53744 -0.53440 -0.52769 -0.51025 -0.48995 -0.47754 -0.47154 -0.46895 -0.46566 -0.46253 -0.45869 -0.45430 -0.45190 -0.44039 -0.43671 -0.43504 -0.42699 -0.42564 -0.41042 -0.40921 -0.40765 -0.40647 -0.40076 -0.38712 -0.38296 -0.38124 -0.37102 -0.36296 -0.36057 -0.35980 -0.35487 -0.35340 -0.34338 -0.34157 -0.33597 -0.33231 -0.32597 -0.31411 -0.30815 -0.30410 -0.30124 -0.29582 -0.28290 -0.27963 -0.27464 -0.26687 -0.25880 -0.25206 -0.24673 -0.24033 -0.21987 -0.21870 -0.21351 -0.21037 -0.18940 -0.18257 -0.12431 -0.09570 -0.08187 -0.06676 -0.05110 -0.04059 -0.03863 -0.01841 -0.00611 0.01773 0.02013 0.02390 0.03393 0.03929 0.05060 0.05655 0.06472 0.07398 0.08103 0.08545 0.09647 0.10060 0.10470 0.10840 0.11413 0.11793 0.12278 0.12514 0.12745 0.13086 0.13627 0.13683 0.13999 0.14445 0.14658 0.15278 0.15509 0.15683 0.16319 0.16994 0.17255 0.17567 0.18051 0.18359 0.18609 0.19034 0.19247 0.20261 0.20859 0.21003 0.21682 0.22096 0.22249 0.23067 0.23127 0.23629 0.23751 0.23912 0.24443 0.24853 0.25063 0.25484 0.25946 0.26117 0.26482 0.26852 0.27383 0.28027 0.28251 0.28755 0.28990 0.29399 0.29406 0.29856 0.30498 0.30935 0.31020 0.32104 0.32657 0.32936 0.34074 0.35091 0.35380 0.36306 0.37296 0.38537 0.40340 0.40958 0.42160 0.42804 0.43527 0.45150 0.45476 0.46011 0.46486 0.46599 0.47591 0.48277 0.48838 0.49221 0.49898 0.50307 0.51159 0.51203 0.51975 0.52692 0.54166 0.54528 0.54772 0.54869 0.55030 0.55635 0.56631 0.57457 0.58068 0.58147 0.58485 0.58668 0.59003 0.59456 0.59959 0.59998 0.60610 0.60724 0.62073 0.62392 0.63832 0.64145 0.64233 0.64937 0.65346 0.65890 0.66593 0.66988 0.67351 0.68243 0.68999 0.69855 0.70395 0.71696 0.73073 0.74046 0.74671 0.74761 0.76268 0.76680 0.77412 0.77682 0.78318 0.78665 0.79028 0.79240 0.79413 0.79571 0.79947 0.80225 0.80587 0.81337 0.81640 0.82435 0.82853 0.83301 0.84046 0.84419 0.84990 0.85263 0.85782 0.86435 0.86970 0.87501 0.88883 0.89663 0.90181 0.90823 0.91643 0.92064 0.92538 0.92790 0.93960 0.94746 0.96745 0.97367 0.97802 0.98620 0.98972 0.99309 1.00809 1.01217 1.01618 1.02406 1.03413 1.04421 1.04990 1.05447 1.07069 1.07370 1.07903 1.08989 1.09496 1.10215 1.11768 1.12539 1.12855 1.13270 1.13597 1.15311 1.15696 1.16325 1.17714 1.18499 1.19036 1.19370 1.20522 1.20738 1.21258 1.21635 1.22714 1.23222 1.23999 1.24864 1.25319 1.25672 1.26446 1.27231 1.27497 1.27922 1.28507 1.29058 1.29400 1.30267 1.30463 1.30591 1.31541 1.32345 1.32625 1.33360 1.33448 1.34115 1.34961 1.35609 1.35819 1.35942 1.36472 1.36885 1.36917 1.37041 1.37464 1.38212 1.39624 1.39862 1.40108 1.41571 1.42144 1.42316 1.43066 1.43814 1.44158 1.46255 1.46570 1.48053 1.49531 1.49849 1.50791 1.51993 1.52658 1.54253 1.55427 1.57004 1.59511 1.64306 1.68066 1.68510 1.70242 1.70609 1.71312 1.71731 1.73494 1.75003 1.76714 1.76907 1.77186 1.77335 1.77456 1.77982 1.78393 1.78531 1.79681 1.80794 1.83380 1.84935 1.85073 1.85393 1.85988 1.86414 1.86982 1.87312 1.87961 1.88330 1.88678 1.88848 1.89549 1.89931 1.90217 1.90762 1.91407 1.92449 1.92489 1.93442 1.93515 1.94440 1.94891 1.95478 1.96678 1.97411 1.97504 1.97662 1.98331 1.99145 1.99299 1.99472 2.00182 2.00669 2.00940 2.02382 2.03313 2.04764 2.05676 2.08445 2.09369 2.10873 2.11223 2.11804 2.13265 2.13605 2.14136 2.14669 2.17546 2.17661 2.18016 2.19461 2.20233 2.20389 2.20917 2.22321 2.22990 2.24027 2.24439 2.25818 2.26157 2.26543 2.27458 2.28607 2.29436 2.30728 2.30936 2.31832 2.34524 2.35691 2.36380 2.36641 2.37840 2.38955 2.40022 2.40487 2.40911 2.41704 2.41915 2.42733 2.43566 2.44380 2.44656 2.45072 2.45649 2.46092 2.46766 2.46964 2.47205 2.51249 2.51727 2.52233 2.52527 2.53421 2.54796 2.54894 2.55923 2.56652 2.57247 2.57451 2.58380 2.58606 2.58913 2.60015 2.60574 2.61087 2.61382 2.61541 2.62234 2.65344 2.66607 2.67997 2.68305 2.68969 2.69421 2.70525 2.71559 2.72178 2.73473 2.73699 2.74008 2.74229 2.74395 2.75072 2.76542 2.77778 2.78290 2.79965 2.80286 2.81484 2.85159 2.87467 2.91047 2.93288 2.94876 2.99074 3.01744 3.05362 3.06170 3.06464 3.07197 3.07562 3.08962 3.10743 3.11691 3.15948 3.18988 3.19457 3.20164 3.20866 3.21121 3.21289 3.23005 3.24871 3.25581 3.28040 3.28285 3.29038 3.33741 3.34802 3.34923 3.38020 3.38342 3.38584 3.47817 3.49869 3.50147 3.51353 3.73510 3.75833 3.87715 3.88398 3.89844 5.18197 5.18300 5.18787 5.19147 5.19675 5.19985 5.21009 9.16993 -19.02338 -19.01541 -18.99755 -18.99156 -14.36241 -14.34341 -14.32289 -14.28174 -10.20742 -10.20527 -10.19810 -10.19422 -10.19228 -10.19198 -10.19140 -10.18817 -10.17685 -10.17561 -10.17438 -10.17233 -10.16940 -10.16924 -10.16513 -10.16324 -10.16158 -10.15994 -10.15908 -10.15651 -10.15522 -10.13937 -10.12868 -10.12781 -2.98955 -1.91825 -1.91484 -1.91184 -1.03978 -0.98599 -0.97783 -0.95822 -0.92166 -0.89577 -0.88897 -0.88592 -0.86745 -0.84876 -0.80659 -0.79968 -0.77767 -0.77757 -0.76852 -0.74510 -0.74338 -0.69309 -0.66837 -0.65953 -0.63996 -0.62986 -0.62126 -0.61655 -0.61097 -0.56304 -0.54948 -0.54124 -0.53718 -0.53418 -0.52695 -0.50933 -0.48965 -0.47643 -0.47106 -0.46769 -0.46560 -0.46224 -0.45811 -0.45365 -0.45163 -0.44025 -0.43641 -0.43457 -0.42613 -0.41937 -0.40813 -0.40711 -0.40477 -0.40374 -0.39688 -0.38649 -0.38279 -0.37861 -0.36969 -0.36042 -0.35974 -0.35504 -0.35282 -0.35157 -0.34215 -0.34134 -0.33101 -0.31521 -0.31314 -0.30010 -0.28814 -0.28304 -0.27650 -0.27421 -0.26683 -0.24733 -0.24132 -0.23080 -0.22264 -0.21913 -0.21159 -0.19573 -0.18661 -0.12544 -0.09704 -0.08273 -0.06904 -0.05966 -0.04317 -0.03976 -0.03660 -0.03086 -0.02768 -0.01837 -0.01505 -0.00454 0.00229 0.02089 0.02408 0.02806 0.03526 0.04179 0.05148 0.06326 0.07364 0.07454 0.08453 0.08625 0.09917 0.10532 0.11144 0.11377 0.11979 0.12086 0.12427 0.12625 0.13300 0.13419 0.13697 0.13935 0.14226 0.14535 0.14772 0.15560 0.15694 0.16217 0.16535 0.17188 0.17421 0.17802 0.18220 0.18605 0.18849 0.19166 0.19714 0.20633 0.21057 0.21133 0.22007 0.22226 0.22485 0.23142 0.23535 0.23771 0.24094 0.24315 0.25022 0.25150 0.25227 0.25572 0.26182 0.26308 0.26752 0.27043 0.27557 0.28271 0.28422 0.29038 0.29227 0.29635 0.29725 0.30166 0.30768 0.31229 0.31384 0.32252 0.32852 0.33104 0.34416 0.35464 0.35649 0.36518 0.37574 0.38827 0.40637 0.41108 0.42275 0.42908 0.43624 0.45331 0.45742 0.46145 0.46684 0.46729 0.47685 0.48431 0.48931 0.49449 0.49936 0.50369 0.51251 0.51336 0.52123 0.53199 0.54216 0.54608 0.54893 0.55049 0.55105 0.56318 0.56813 0.57728 0.58139 0.58524 0.58707 0.58957 0.59450 0.59662 0.60054 0.60340 0.60724 0.61351 0.62202 0.62411 0.64221 0.64420 0.65253 0.65516 0.65673 0.66665 0.67140 0.67220 0.67544 0.68844 0.70044 0.70616 0.72308 0.72697 0.74421 0.74579 0.74819 0.75633 0.77056 0.77351 0.77894 0.78197 0.78445 0.78996 0.79339 0.79433 0.79609 0.80056 0.80105 0.80421 0.81061 0.81694 0.81822 0.82836 0.82935 0.83387 0.84296 0.84674 0.85279 0.85323 0.86070 0.86493 0.87336 0.88449 0.89164 0.90120 0.90511 0.91179 0.91877 0.92300 0.92626 0.93480 0.94502 0.95491 0.97028 0.97531 0.97987 0.98838 0.99039 0.99398 1.01200 1.01534 1.02023 1.02601 1.03751 1.04911 1.05469 1.05910 1.07184 1.07497 1.08058 1.09080 1.09629 1.10479 1.11815 1.12610 1.12925 1.13465 1.13688 1.15480 1.15755 1.16410 1.17749 1.18601 1.19094 1.19425 1.20645 1.20844 1.21515 1.21698 1.23111 1.23463 1.24128 1.24997 1.25397 1.25802 1.26591 1.27488 1.27604 1.27971 1.28702 1.29149 1.29580 1.30348 1.30536 1.30701 1.31686 1.32438 1.32728 1.33418 1.33581 1.34230 1.35114 1.35622 1.35936 1.35989 1.36599 1.36990 1.37022 1.37250 1.37562 1.38430 1.39671 1.39961 1.40302 1.41800 1.42247 1.42407 1.43206 1.44127 1.44559 1.46524 1.46706 1.48326 1.49684 1.49974 1.50881 1.52289 1.53064 1.54465 1.55802 1.57632 1.60292 1.64691 1.68199 1.68630 1.70501 1.70770 1.71446 1.71833 1.73555 1.75084 1.76817 1.77060 1.77293 1.77476 1.77646 1.78096 1.78519 1.78681 1.79801 1.81067 1.83629 1.84954 1.85102 1.85433 1.86099 1.86538 1.87045 1.87437 1.88048 1.88428 1.88745 1.89018 1.89618 1.90144 1.90406 1.90793 1.91500 1.92528 1.92591 1.93523 1.93732 1.94711 1.95174 1.95705 1.96685 1.97510 1.97579 1.97730 1.98451 1.99219 1.99383 1.99586 2.00269 2.00894 2.01051 2.02551 2.03358 2.05397 2.05808 2.08503 2.09448 2.10935 2.11388 2.11884 2.13322 2.13728 2.14181 2.14857 2.17657 2.17794 2.18205 2.19559 2.20261 2.20514 2.20983 2.22407 2.23010 2.24141 2.24510 2.25836 2.26201 2.26567 2.27473 2.28662 2.29508 2.30766 2.31022 2.31881 2.34553 2.35728 2.36446 2.36659 2.37844 2.38960 2.40104 2.40560 2.41064 2.41729 2.41944 2.42757 2.43623 2.44405 2.44668 2.45092 2.45711 2.46159 2.46831 2.47047 2.47362 2.51321 2.51779 2.52292 2.52581 2.53526 2.54813 2.54940 2.55955 2.56669 2.57275 2.57461 2.58410 2.58641 2.58947 2.60033 2.60598 2.61111 2.61412 2.61595 2.62305 2.65458 2.66659 2.68037 2.68350 2.69027 2.69449 2.70574 2.71631 2.72254 2.73487 2.73772 2.74024 2.74281 2.74459 2.75198 2.76611 2.77853 2.78355 2.80056 2.80384 2.81573 2.85379 2.87508 2.91123 2.93364 2.94966 2.99089 3.01763 3.05469 3.06266 3.06623 3.07254 3.07712 3.09153 3.10766 3.11720 3.16014 3.19017 3.19532 3.20261 3.20897 3.21155 3.21343 3.23117 3.24877 3.25585 3.28089 3.28300 3.29051 3.33751 3.34875 3.34952 3.38040 3.38400 3.38624 3.47831 3.49874 3.50158 3.51402 3.73541 3.75882 3.87724 3.88445 3.89858 5.41456 5.41561 5.42017 5.42343 5.42803 5.43061 5.43995 9.23160 6-A. 2.4726 -12.2856 -0.6198 12.5472 -103.7869 -160.6159 -251.9618 -2.6969 -7.8912 -0.5601 68.3346 11.5057 -79.8403 -2.6969 -7.8912 -0.5601 164.7279 6.5382 -9.5841 -3.5847 -180.9722 -23.9355 1.8112 -127.0253 36.9752 11.3924 -9985.0412 -6538.2421 -3006.3146 72.0850 152.4905 -195.6959 0.2660 -89.2586 -22.2590 -2994.2807 -2852.9840 -1924.6328 13.4990 -211.8886 93.7781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N134 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_31a_26_VAC/Mn_31a_26_VAC.com auto generated 0 6 Version=ES64L-G09RevE.01 State=6-A HF=-1548.2188441 S2=8.756548 S2-1=0. S2A=8.750012 RMSD=4.526e-09 Dipole=0.9727801,-4.8335096,-0.2438538 Quadrupole=50.8051095,8.5541705,-59.3592801,-2.0050474,-5.8669265,-0.416423 PG=C01 [X(C24H16Mn1N4O4)] 0 0.102209 0.371287 -0.112079 0 -0.024459 2.665633 3.589878 0 -0.05511 2.190659 2.423679 0 0.210904 0.97785 2.103326 0 -0.436019 3.109164 1.278125 0 -0.729805 4.466601 1.424802 0 -1.05554 5.203626 0.283299 0 -1.082912 4.574315 -0.964196 0 -0.778058 3.21274 -1.027827 0 -0.758924 2.398904 -2.307575 0 -0.431397 1.164522 -2.18068 0 -1.058197 2.969397 -3.389216 0 -0.465908 2.516072 0.07506 0 -0.698698 4.927856 2.404756 0 -1.284297 6.261125 0.365232 0 -1.329688 5.120482 -1.8669 0 2.174848 -0.774709 -0.17526 0 2.141006 -2.116117 -0.409448 0 3.283011 -2.883859 -0.496132 0 4.524693 -2.241486 -0.335558 0 5.782661 -2.898365 -0.40259 0 6.940299 -2.171921 -0.231951 0 6.895222 -0.770301 0.01171 0 5.692843 -0.104475 0.082038 0 4.481709 -0.829045 -0.091446 0 3.309486 -0.133083 -0.017643 0 1.148753 -2.535936 -0.524718 0 3.222721 -3.950497 -0.685429 0 5.809264 -3.967263 -0.589681 0 7.903629 -2.669169 -0.283373 0 7.82492 -0.226279 0.14258 0 5.641409 0.963436 0.266857 0 -1.577224 -1.227631 0.048156 0 -1.515859 -2.27604 0.929841 0 -2.599154 -3.073987 1.212059 0 -3.847006 -2.818209 0.582274 0 -5.02239 -3.576449 0.827697 0 -6.199055 -3.25336 0.181394 0 -6.257539 -2.170291 -0.734686 0 -5.13233 -1.417705 -0.996531 0 -3.909531 -1.726771 -0.34229 0 -2.731288 -0.972565 -0.560139 0 -0.552893 -2.43679 1.402082 0 -2.504485 -3.89167 1.919401 0 -4.981204 -4.405049 1.528272 0 -7.097135 -3.83232 0.374267 0 -7.196293 -1.938011 -1.227607 0 -5.162888 -0.58538 -1.693884 0 -2.747081 -0.130863 -1.247843