Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C23H16MnN5O5)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 481.2146489999998 0 5 AuxInfo=1/1/N:22,23,21,24,19,18,20,25,17,26;38,39,37,40,35,34,36,41,33,42;7,6,8,5,9,3,10,13,2,4,11,12;1;49/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;;/rA:50MnO1C3O1C3C3C3C3C3C3O1O1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423099/Gau-26319.inp" -scrdir="/localscratch/423099/" chk=Mn_31a_25_OH_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_25_OH/Mn_31a_25_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 47 48 49 50 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 14 1 1 1 1 1 1 16 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 14.0030740 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 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 2 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 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= 19900 NPrTT= 111813 LenC2= 15343 LenP2D= 47949. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 611 RedAO= T EigKep= 3.65D-05 NBF= 611 NBsUse= 611 1.00D-06 EigRej= -1.00D+00 NBFU= 611 (5D, 7F) 14 15 16 27 28 29 30 31 32 43 44 45 46 47 48 50 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 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 11 12 49 6-31+g(d) 13 17 26 33 42 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 7 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 8 No pseudopotential on this center. 50 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 472 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 50 50 50 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 0 481.2146489999998 AuxInfo=1/1/N:22,23,21,24,19,18,20,25,17,26;38,39,37,40,35,34,36,41,33,42;7,6,8,5,9,3,10,13,2,4,11,12;1;49/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;;/rA:50MnO1C3O1C3C3C3C3C3C3O1O1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280672 0.000000 3.047416 1.255246 0.000000 2.250402 2.260563 1.283105 0.000000 2.999937 2.389151 1.513708 2.363833 0.000000 4.327331 2.912370 2.575028 3.668892 1.395608 0.000000 4.851952 4.302568 3.828165 4.760816 2.400989 1.397126 0.000000 4.317648 5.054414 4.265754 4.883798 2.756861 2.416263 1.397166 0.000000 2.986847 4.715821 3.673679 3.956556 2.340300 2.757602 2.401371 1.395482 0.000000 3.026492 5.952526 4.791332 4.720665 3.676131 4.267213 3.827520 2.573097 1.514037 0.000000 2.231773 5.970516 4.728992 4.315491 3.967323 4.892826 4.766020 3.671011 2.368071 1.283879 0.000000 4.258847 7.064083 5.950634 5.961077 4.715547 5.052246 4.298008 2.907417 2.388137 1.254726 2.258937 0.000000 2.098196 3.543995 2.405066 2.618501 1.341787 2.381417 2.753796 2.381167 1.342207 2.408689 2.629278 3.545760 0.000000 5.146939 2.649354 2.807741 4.058101 2.150362 1.083393 2.171048 3.409608 3.840432 5.348383 5.931688 6.126945 3.354745 0.000000 5.936679 5.002180 4.723736 5.749539 3.389769 2.156659 1.084733 2.156603 3.389956 4.722094 5.753466 4.995964 3.838529 2.510289 0.000000 5.133056 6.129156 5.346837 5.922221 3.839658 3.409136 2.170364 1.083329 2.150492 2.804688 4.057345 2.642685 3.354823 4.324920 2.509112 0.000000 2.124505 5.996740 4.867443 3.748837 5.093721 6.437939 6.930575 6.255194 4.868508 4.376714 3.162412 5.411279 4.191055 7.225046 8.012418 6.932668 0.000000 3.052740 7.125810 5.956063 4.929063 5.966198 7.228268 7.521705 6.658736 5.285647 4.457741 3.209443 5.269827 4.900148 8.099178 8.577273 7.173269 1.360768 0.000000 4.362656 8.312006 7.187611 6.080300 7.306932 8.589673 8.900598 8.022138 6.653050 5.750040 4.503148 6.455390 6.270847 9.438970 9.955051 8.499321 2.388742 1.379030 0.000000 4.881362 8.489311 7.462393 6.246087 7.833142 9.185911 9.663235 8.908277 7.516383 6.769085 5.491934 7.585626 6.938861 9.947233 10.740577 9.485523 2.757023 2.393026 1.407069 0.000000 6.297219 9.796788 8.813096 7.574114 9.239560 10.598052 11.082253 10.313101 8.921992 8.121878 6.845221 8.873900 8.358531 11.344165 12.158942 10.864966 4.174006 3.727435 2.500538 1.419789 0.000000 7.007622 10.136156 9.257974 7.982573 9.863057 11.249707 11.856731 11.191227 9.798616 9.122220 7.841001 9.955237 9.104487 11.915372 12.941059 11.817356 4.947334 4.806509 3.734029 2.417311 1.377494 0.000000 6.585117 9.286303 8.510310 7.230184 9.273726 10.668217 11.402194 10.873557 9.502128 9.015869 7.761319 9.967592 8.662289 11.245603 12.483091 11.593118 4.709579 4.967068 4.217217 2.813061 2.439126 1.423760 0.000000 5.307822 7.938424 7.151217 5.874291 7.927187 9.319864 10.084196 9.609552 8.255628 7.879577 6.659617 8.899837 7.359530 9.884806 11.161317 10.370176 3.580720 4.123811 3.728496 2.476029 2.841084 2.435315 1.375703 0.000000 4.248066 7.446467 6.504920 5.242551 7.072265 8.460017 9.097649 8.504965 7.124542 6.625909 5.378131 7.604133 6.344478 9.129680 10.182225 9.204995 2.297826 2.702539 2.416361 1.435641 2.462614 2.800013 2.412882 1.421928 0.000000 2.949690 6.163957 5.179495 3.933709 5.723304 7.111943 7.778234 7.247771 5.886313 5.545819 4.361374 6.619052 5.031332 7.779934 8.861398 8.001942 1.308715 2.344481 2.789327 2.448735 3.722772 4.160538 3.635439 2.381773 1.361031 0.000000 3.032639 7.165092 5.952288 5.095506 5.704950 6.855149 6.973825 5.997976 4.677414 3.696318 2.536912 4.385467 4.530051 7.793579 7.992193 6.405858 2.071227 1.082627 2.169939 3.401385 4.656157 5.816276 6.043601 5.199885 3.780427 3.277950 0.000000 5.192927 9.218025 8.070199 7.017620 8.069110 9.293731 9.485354 8.512159 7.185723 6.135260 4.956852 6.666491 6.963862 10.185746 10.510842 8.880407 3.368837 2.143212 1.084594 2.176311 2.781300 4.145180 4.909322 4.639451 3.420343 3.873160 2.521352 0.000000 6.945588 10.618557 9.591337 8.384551 9.907080 11.234044 11.620427 10.764102 9.388350 8.462735 7.211159 9.095729 8.946563 12.028394 12.683199 11.234051 4.837364 4.113953 2.750166 2.165782 1.085142 2.151940 3.431124 3.926215 3.443112 4.606429 4.882728 2.588477 0.000000 8.087428 11.188636 10.329248 9.051561 10.946576 12.333155 12.934203 12.251730 10.857851 10.141133 8.858235 10.934234 10.183167 12.996053 14.018179 12.858449 6.015615 5.793473 4.629250 3.404654 2.136436 1.085179 2.169092 3.404827 3.884945 5.245159 6.766528 4.869055 2.482831 0.000000 7.442495 9.819613 9.140163 7.873050 10.008390 11.396876 12.200683 11.741910 10.387729 9.973028 8.734106 10.952690 9.486604 11.910500 13.274184 12.496779 5.672662 6.023819 5.302140 3.897681 3.408691 2.170171 1.084924 2.135349 3.402095 4.513946 7.104052 5.978997 4.312775 2.479327 0.000000 5.276699 7.378903 6.710307 5.462561 7.629449 9.003303 9.874421 9.533136 8.229512 8.035142 6.884645 9.127166 7.221228 9.475992 10.933069 10.362763 3.897011 4.723524 4.580731 3.451357 3.925732 3.431379 2.155866 1.084774 2.165417 2.591067 5.758769 5.562935 5.010830 4.314700 2.491049 0.000000 2.096405 4.604654 3.549080 2.931017 3.547410 4.697354 5.208356 4.763452 3.632076 3.730948 3.147706 4.807226 2.907398 5.426891 6.217224 5.530438 2.880514 3.311791 4.502004 5.184644 6.520894 7.338404 7.087881 5.940649 4.822415 3.772059 3.089348 5.149042 7.034296 8.367739 7.981904 6.047616 0.000000 2.984374 4.721308 3.889535 3.117780 4.340769 5.505220 6.226495 5.971247 4.901494 5.083079 4.417442 6.166549 4.003969 6.048123 7.204109 6.795008 3.219524 3.743015 4.663819 5.069695 6.286165 6.947813 6.617902 5.528974 4.604782 3.719603 3.827512 5.367900 6.865930 7.939375 7.431583 5.588675 1.362242 0.000000 4.304131 5.520068 4.873399 4.294216 5.283445 6.269609 6.941630 6.747993 5.826514 6.019316 5.467309 6.985020 5.056231 6.723326 7.827837 7.508285 4.418666 4.684739 5.420428 5.856378 6.922987 7.595256 7.377905 6.435849 5.571073 4.891264 4.679877 5.956532 7.390533 8.503779 8.163067 6.558195 2.389438 1.378153 0.000000 4.851857 6.134036 5.461494 5.110679 5.521891 6.300140 6.736499 6.465662 5.704328 5.844753 5.501751 6.626375 5.217080 6.810171 7.530968 7.084251 5.164909 5.177204 5.965500 6.658522 7.728456 8.559627 8.496199 7.586545 6.578564 5.887059 4.883819 6.310572 8.046928 9.447485 9.346494 7.794625 2.756520 2.392122 1.407481 0.000000 6.269016 7.227995 6.689103 6.428743 6.739217 7.367321 7.744724 7.532842 6.914254 7.057458 6.797092 7.718250 6.517728 7.790558 8.429697 8.070854 6.500712 6.397735 7.041821 7.728811 8.670021 9.494000 9.512769 8.710251 7.754616 7.181480 6.079779 7.257370 8.893433 10.303502 10.332920 8.952957 4.173013 3.726519 2.501096 1.419413 0.000000 6.998246 8.014917 7.456404 7.335343 7.256359 7.699611 7.854477 7.580786 7.134207 7.223406 7.146408 7.683617 6.980824 8.157378 8.425311 7.957712 7.359350 7.114003 7.789268 8.639286 9.585872 10.517295 10.633354 9.837335 8.784251 8.187720 6.613813 7.870681 9.705745 11.315584 11.502173 10.129832 4.945372 4.805395 3.734722 2.417202 1.377851 0.000000 6.598059 7.894691 7.225603 7.198030 6.746291 7.082854 7.010703 6.600710 6.254855 6.267756 6.362949 6.566835 6.343176 7.652861 7.539637 6.839978 7.155372 6.839880 7.644039 8.658403 9.698473 10.736185 10.884490 10.022037 8.846219 8.151849 6.157752 7.679482 9.787278 11.580571 11.818343 10.335237 4.707234 4.966051 4.218096 2.813582 2.439551 1.423471 0.000000 5.330080 6.956868 6.160518 6.108612 5.579827 6.004596 5.909529 5.383133 4.927583 4.903792 5.004614 5.270739 5.049318 6.689375 6.543387 5.665953 6.026336 5.767523 6.714165 7.769053 8.914323 9.968985 10.061655 9.118644 7.891603 7.097050 5.030724 6.833916 9.067962 10.873348 11.020071 9.407703 3.577697 4.122376 3.728928 2.476470 2.841208 2.434910 1.375851 0.000000 4.249441 5.975575 5.139866 4.910837 4.825968 5.522274 5.720472 5.270515 4.545296 4.599020 4.426217 5.276947 4.318474 6.191474 6.515042 5.787264 4.867908 4.790052 5.772906 6.684146 7.869514 8.830518 8.812581 7.828131 6.662959 5.837871 4.239085 6.067835 8.146207 9.767004 9.737868 8.063850 2.295526 2.700954 2.416179 1.435461 2.461922 2.799198 2.412931 1.422107 0.000000 2.964863 5.263884 4.249091 3.945096 3.833344 4.700834 4.910090 4.332346 3.387094 3.397944 3.140044 4.248165 3.108216 5.500531 5.828659 4.930945 3.839525 3.910264 5.087743 6.007597 7.308492 8.263426 8.165566 7.084187 5.873650 4.902016 3.337537 5.514109 7.670236 9.260101 9.106723 7.276992 1.306501 2.344172 2.790032 2.449344 3.722621 4.159701 3.634744 2.380698 1.361051 0.000000 2.941146 4.529194 3.758306 2.747868 4.513922 5.782680 6.649331 6.462402 5.332872 5.542912 4.755643 6.704584 4.269218 6.256593 7.656474 7.352599 2.932635 3.745724 4.562922 4.678931 5.868823 6.352684 5.846736 4.702293 3.959175 3.062348 4.104666 5.415747 6.585637 7.358103 6.586627 4.638466 2.075101 1.082649 2.166711 3.399307 4.653616 5.814086 6.042271 5.198774 3.779135 3.279037 0.000000 5.120309 5.953173 5.465500 4.840517 6.084783 7.072201 7.849893 7.747526 6.835196 7.061603 6.454890 8.051676 5.977259 7.417779 8.717827 8.541951 5.025489 5.336415 5.887322 6.117346 7.041582 7.567014 7.300452 6.454825 5.783029 5.259548 5.486477 6.436675 7.538156 8.411694 7.990390 6.537963 3.369473 2.142219 1.084438 2.177058 2.783096 4.147213 4.911124 4.640430 3.420347 3.873683 2.516415 0.000000 6.904064 7.609873 7.179069 6.860049 7.421611 8.090051 8.588955 8.459932 7.810920 7.991726 7.648317 8.714403 7.292424 8.425668 9.277327 9.054485 6.980953 6.933495 7.451325 7.981181 8.816437 9.528667 9.516843 8.790341 7.969255 7.498589 6.755541 7.692169 9.061125 10.283091 10.263427 9.007893 4.837423 4.113857 2.751185 2.165579 1.085089 2.152122 3.431285 3.926288 3.442566 4.606724 4.880379 2.591109 0.000000 8.076329 8.923457 8.438615 8.345723 8.261848 8.638148 8.776269 8.547087 8.169634 8.264985 8.211706 8.670042 8.036691 9.037307 9.279676 8.883033 8.383765 8.100461 8.694296 9.520439 10.388979 11.303160 11.459570 10.724867 9.710051 9.175983 7.613386 8.716551 10.459344 12.050988 12.304842 11.031681 6.013710 5.792314 4.629758 3.404301 2.136413 1.085184 2.168858 3.404565 3.884145 5.244330 6.764019 4.871014 2.482476 0.000000 7.465503 8.733851 8.080346 8.133748 7.470201 7.663237 7.427360 6.988108 6.798813 6.770645 6.998817 6.887642 7.055247 8.232078 7.840602 7.077483 8.069262 7.677201 8.465831 9.549613 10.568451 11.655063 11.862050 11.017576 9.806448 9.119058 6.914129 8.413367 10.589937 12.480749 12.814968 11.357532 5.670086 6.022778 5.303042 3.898223 3.409202 2.170119 1.084947 2.135562 3.402267 4.513123 7.102816 5.980894 4.312969 2.479374 0.000000 5.319694 7.139175 6.277244 6.309655 5.454936 5.761451 5.429448 4.744054 4.405141 4.280286 4.588604 4.447016 4.805297 6.538477 6.014401 4.862073 6.170745 5.864948 6.885402 8.037585 9.224761 10.337228 10.452654 9.479589 8.189797 7.341495 4.995091 6.964062 9.350826 11.259352 11.442439 9.777730 3.893105 4.721636 4.580771 3.451637 3.925829 3.431103 2.156146 1.084753 2.165591 2.589327 5.757714 5.563417 5.010876 4.314670 2.491551 0.000000 1.830783 4.668556 3.577695 2.885252 3.593847 4.798412 5.313842 4.833062 3.638977 3.669037 2.978205 4.776330 2.885523 5.547930 6.343286 5.601517 2.885054 3.929092 5.046774 5.306533 6.636663 7.164592 6.579303 5.288583 4.477465 3.239773 4.102982 5.936146 7.374996 8.225914 7.324131 5.089272 3.919829 4.655856 6.020942 6.668371 8.086966 8.823850 8.378493 7.076215 6.062976 4.749682 4.326281 6.731750 8.685704 9.902891 9.203380 6.942860 0.000000 2.331436 5.472416 4.355882 3.775653 4.091244 5.168359 5.444111 4.762696 3.583229 3.313111 2.643120 4.266892 3.182894 6.009770 6.440366 5.376325 3.172024 3.947183 5.036450 5.432495 6.733244 7.357852 6.908255 5.701884 4.800423 3.692627 3.991256 5.817605 7.378109 8.392441 7.697260 5.627773 4.382195 5.274201 6.610542 7.128542 8.536844 9.170172 8.603764 7.262824 6.378213 5.028906 5.057204 7.388750 9.206267 10.254506 9.359427 7.003312 0.974409 0.000000 C23H16MnN5O5(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.2146489999998 AuxInfo=1/1/N:22,23,21,24,19,18,20,25,17,26;38,39,37,40,35,34,36,41,33,42;7,6,8,5,9,3,10,13,2,4,11,12;1;49/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;;/rA:50MnO1C3O1C3C3C3C3C3C3O1O1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1535980 0.0917593 0.0749507 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= 626 626 626 626 626 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1640.01776822190 -1640.02416805478 -0.006399832879 -1640.03880067334 -0.014632618567 -1640.03866792250 0.000132750849 -1640.04486731948 -0.006199396988 -1640.04498642045 -0.000119100966 -1640.04503706783 -0.000050647383 -1640.04504182392 -0.000004756083 -1640.04504333180 -0.000001507879 -1640.04504434239 -0.000001010597 -1640.04504458710 -0.000000244706 -1640.04504465981 -0.000000072708 -1640.04504466839 -0.000000008583 -1640.04504467152 -0.000000003134 -1640.04504467249 -0.000000000963 -1640.04504467280 -0.000000000309 -1640.04504467291 -0.000000000113 -1640.04504467297 -0.000000000063 -1640.04504467304 -0.000000000069 -1640.04504467303 0.000000000015 -1640.04504467 20 6.0736 1.581610528527e+03 -1.119423281949e+04 4.284348176209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1300309 IEndB= 1300309 NGot= 13421772800 MDV= 13420898566 LenX= 13420898566 LenY= 13420476716 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. 6.0736 alpha 116 117 118 119 120 121 122 123 124 125 126 127 128 129 O O O O O O O O O V V V V V -0.265210 -0.244461 -0.232009 -0.223082 -0.219890 -0.217367 -0.214091 -0.193218 -0.180969 -0.127965 -0.121623 -0.109256 -0.083266 -0.080923 2.258215 1.458032 3.265756 2.372932 2.891659 2.857668 2.383002 2.461946 3.519438 1.730436 1.761345 5.197819 1.523925 1.528156 beta 116 117 118 119 120 121 122 123 124 125 126 127 128 129 O O O O O V V V V V V V V V -0.227693 -0.221608 -0.213736 -0.201570 -0.190833 -0.132398 -0.122365 -0.086021 -0.084733 -0.068084 -0.057798 -0.053870 -0.043098 -0.042222 2.381819 2.281274 2.303581 2.412992 2.394033 1.792459 1.737632 1.927913 1.704293 3.350750 4.600097 4.848037 1.859679 2.451916 1.581610528527D+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 50 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 N H H H H H H O 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 14 1 1 1 1 1 1 17 1 0.00002 0.00362 -0.00277 0.05374 -0.00227 -0.00231 0.00176 -0.00181 -0.00247 -0.00372 0.06373 0.00425 0.03866 0.00039 -0.00023 0.00027 0.00061 0.00127 -0.00033 0.00067 -0.00041 0.00053 -0.00026 0.00044 0.00121 0.00931 0.00012 -0.00002 0.00004 -0.00006 0.00003 -0.00003 -0.03928 0.00165 -0.00119 0.00129 -0.00082 0.00092 -0.00058 0.00085 -0.00221 -0.00331 -0.00010 -0.00007 0.00006 -0.00010 0.00003 -0.00008 0.03326 0.00720 0.00656 -0.54828 -0.77982 -8.14415 -0.63857 -0.64939 0.49536 -0.50913 -0.69414 -1.04595 -9.65764 -0.64376 3.12300 0.44129 -0.25151 0.30101 0.04946 0.35751 -0.09259 0.18916 -0.11509 0.14867 -0.07242 0.12416 0.34098 0.75223 0.13334 -0.02070 0.04042 -0.06328 0.03261 -0.03888 -3.17292 0.46350 -0.33359 0.36218 -0.22924 0.25764 -0.16250 0.23773 -0.62193 -0.26727 -0.10855 -0.07625 0.06261 -0.10697 0.03808 -0.08626 -5.04100 8.04520 0.00234 -0.19564 -0.27826 -2.90603 -0.22786 -0.23172 0.17676 -0.18167 -0.24769 -0.37322 -3.44608 -0.22971 1.11436 0.15746 -0.08974 0.10741 0.01765 0.12757 -0.03304 0.06750 -0.04107 0.05305 -0.02584 0.04430 0.12167 0.26841 0.04758 -0.00738 0.01442 -0.02258 0.01164 -0.01387 -1.13218 0.16539 -0.11903 0.12923 -0.08180 0.09193 -0.05798 0.08483 -0.22192 -0.09537 -0.03873 -0.02721 0.02234 -0.03817 0.01359 -0.03078 -1.79875 2.87073 0.00219 -0.18289 -0.26012 -2.71660 -0.21300 -0.21661 0.16523 -0.16983 -0.23154 -0.34889 -3.22144 -0.21474 1.04172 0.14720 -0.08389 0.10041 0.01650 0.11925 -0.03088 0.06310 -0.03839 0.04959 -0.02416 0.04141 0.11374 0.25092 0.04448 -0.00690 0.01348 -0.02111 0.01088 -0.01297 -1.05837 0.15461 -0.11127 0.12081 -0.07647 0.08594 -0.05420 0.07930 -0.20745 -0.08915 -0.03621 -0.02544 0.02088 -0.03568 0.01270 -0.02877 -1.68150 2.68359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.083017 0.022308 0.014068 -0.144995 0.022989 0.011341 0.007708 0.011409 0.024973 0.015811 -0.165929 0.023766 0.124597 0.006101 0.005628 0.006217 0.077330 0.010681 0.008201 0.006236 0.004614 0.001669 0.004536 0.006194 0.014993 0.038901 -0.007404 0.002346 0.002435 0.002212 0.002591 0.006043 -0.025960 -0.017626 -0.008572 -0.002531 -0.002951 0.000589 -0.001575 0.000356 -0.003377 0.001874 -0.017680 -0.004272 -0.001606 -0.000843 -0.000423 -0.000007 0.467952 -0.029088 -1.357284 -0.003282 -0.026223 -0.112063 -0.019095 -0.008202 -0.000867 -0.008346 -0.020325 -0.029335 -0.147014 -0.001344 -0.059627 -0.003858 -0.002602 -0.004271 -0.031706 -0.001074 -0.005104 -0.001399 -0.002608 0.000141 -0.002684 -0.002658 -0.006762 -0.016975 -0.000694 -0.001143 -0.001036 -0.000961 -0.001421 -0.003950 0.055634 0.027457 0.012528 0.006457 0.005230 0.000801 0.003646 0.002819 0.009392 0.016952 0.011433 0.005686 0.003011 0.002151 0.001670 0.002419 -0.453041 0.046958 1.274268 -0.019025 0.012155 0.257058 -0.003894 -0.003139 -0.006842 -0.003063 -0.004648 0.013524 0.312943 -0.022422 -0.064970 -0.002243 -0.003026 -0.001946 -0.045625 -0.009606 -0.003097 -0.004837 -0.002006 -0.001809 -0.001853 -0.003536 -0.008231 -0.021926 0.008098 -0.001203 -0.001399 -0.001251 -0.001170 -0.002093 -0.029674 -0.009831 -0.003956 -0.003926 -0.002279 -0.001390 -0.002071 -0.003175 -0.006015 -0.018825 0.006247 -0.001414 -0.001404 -0.001308 -0.001247 -0.002412 -0.014910 -0.017870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.354134 -0.003182 0.011689 0.001108 0.007808 0.004063 0.002336 0.003473 0.004200 0.006432 -0.009497 -0.001388 0.044325 0.002521 0.001615 0.001696 0.052041 0.020631 0.006732 0.003930 0.002651 0.000502 0.000932 0.000043 0.005894 0.005405 0.016461 0.004398 0.001752 0.000864 0.000321 -0.000486 -0.030944 0.003284 -0.002330 -0.001350 -0.002828 0.000262 -0.003281 -0.003346 -0.007617 -0.018768 0.013151 0.000441 -0.000899 -0.001166 -0.001738 -0.004836 0.422718 -0.017041 -0.255469 0.010359 0.026942 0.071064 0.021431 0.005511 -0.000133 -0.005980 -0.021547 -0.028868 -0.083578 -0.012459 -0.001555 0.004175 -0.000144 -0.004617 0.014046 0.019485 0.006579 0.002872 0.000673 0.000574 -0.000980 -0.002228 -0.001850 -0.010143 0.019008 0.004342 0.001164 0.000154 -0.000917 -0.004189 -0.010998 0.006434 -0.003788 0.004781 -0.002074 0.003947 -0.002020 0.001750 -0.001619 0.005600 -0.011782 -0.000242 0.000210 0.000269 -0.000387 -0.002285 0.109207 0.013821 0.333380 -0.004823 0.008190 0.073467 0.005778 0.001681 -0.000868 -0.000586 -0.001113 -0.000463 0.019405 -0.001710 0.000003 0.001081 -0.000048 -0.000678 0.013041 0.010749 0.005463 -0.001346 0.001638 -0.002268 0.000758 -0.001456 -0.000014 -0.008106 0.024029 0.003031 0.000517 -0.000062 -0.000031 0.000312 -0.008284 -0.020623 -0.008510 -0.000918 -0.002199 0.001378 -0.000196 0.002837 0.000748 0.017590 -0.031171 -0.005281 -0.001285 -0.000217 0.000531 0.002666 -0.098235 -0.051158 -0.2384 0.9613 -0.1378 0.9562 0.2572 0.1399 -0.1699 0.0984 0.9805 -1.4929 0.1409 1.352 -196.975 18.588 178.387 -70.285 6.633 63.653 -65.704 6.2 59.503 1 Mn 55 -0.2071 0.2076 0.956 0.1902 0.9671 -0.1688 0.9596 -0.1469 0.2398 -0.0223 -0.0031 0.0254 1.615 0.222 -1.837 0.576 0.079 -0.655 0.539 0.074 -0.613 2 O 17 -0.2381 0.9705 -0.0369 -0.6623 -0.1344 0.7371 0.7104 0.2 0.6748 -0.0294 -0.0135 0.0429 -3.946 -1.818 5.763 -1.408 -0.649 2.056 -1.316 -0.606 1.922 3 C 13 0.9314 0.2969 -0.2106 -0.3261 0.9376 -0.1206 0.1617 0.181 0.9701 -0.1607 -0.1219 0.2826 11.629 8.821 -20.45 4.15 3.147 -7.297 3.879 2.942 -6.821 4 O 17 -0.033 0.959 -0.2816 -0.509 0.2264 0.8305 0.8602 0.1707 0.4806 -0.0211 -0.0155 0.0365 -2.826 -2.074 4.9 -1.008 -0.74 1.748 -0.943 -0.692 1.634 5 C 13 -0.1601 0.9787 -0.1283 -0.3345 0.0685 0.9399 0.9287 0.1934 0.3164 -0.0091 -0.005 0.0141 -1.219 -0.668 1.887 -0.435 -0.238 0.673 -0.407 -0.223 0.63 6 C 13 -0.0143 0.1462 0.9891 -0.2492 0.9575 -0.1452 0.9683 0.2486 -0.0228 -0.007 -0.0013 0.0083 -0.935 -0.18 1.115 -0.334 -0.064 0.398 -0.312 -0.06 0.372 7 C 13 -0.1958 0.9754 -0.1013 0.3063 0.1589 0.9386 0.9316 0.1528 -0.3299 -0.009 -0.0051 0.0141 -1.205 -0.686 1.892 -0.43 -0.245 0.675 -0.402 -0.229 0.631 8 C 13 -0.1553 0.978 -0.1395 0.4425 0.1951 0.8753 0.8832 0.0742 -0.4631 -0.0208 -0.0158 0.0366 -2.796 -2.119 4.915 -0.998 -0.756 1.754 -0.932 -0.707 1.639 9 C 13 -0.2145 0.9681 -0.1299 0.6571 0.2414 0.7141 0.7226 0.0678 -0.6879 -0.0307 -0.0132 0.0439 -4.119 -1.771 5.89 -1.47 -0.632 2.102 -1.374 -0.591 1.965 10 C 13 0.971 0.1804 0.1571 -0.1709 0.9826 -0.0725 -0.1675 0.0436 0.9849 -0.1812 -0.1468 0.328 13.113 10.622 -23.735 4.679 3.79 -8.469 4.374 3.543 -7.917 11 O 17 0.2454 0.0817 0.966 0.0118 0.9961 -0.0873 0.9693 -0.0329 -0.2435 -0.0257 -0.0012 0.0269 1.862 0.088 -1.95 0.664 0.031 -0.696 0.621 0.029 -0.65 12 O 17 -0.2223 0.9723 -0.0728 -0.0088 0.0727 0.9973 0.9749 0.2224 -0.0076 -0.0698 -0.065 0.1347 -2.691 -2.505 5.196 -0.96 -0.894 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237.2697 -187.3138 -414.1354 -203.9490 1.8113 -68.9286 -2672.7729 -2450.3807 -1469.1740 192.2882 -61.7733 -165.6025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(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-N71 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_31a_25_OH/Mn_31a_25_OH.com auto generated 0 5 Version=ES64L-G09RevE.01 State=5-A HF=-1640.0450447 S2=6.07359 S2-1=0. S2A=6.000527 RMSD=7.852e-09 Dipole=-3.2239762,5.3636203,-0.378557 Quadrupole=39.5797559,2.9856867,-42.5654426,6.2995302,-0.4433287,7.6185976 PG=C01 [X(C23H16Mn1N5O5)] 0 -0.01916 -1.233439 -0.002788 0 2.338925 -2.041744 3.477188 0 1.816704 -1.825669 2.356367 0 0.584429 -1.538273 2.14362 0 2.684107 -1.894069 1.117721 0 4.051653 -2.172425 1.125298 0 4.736312 -2.192028 -0.092412 0 4.046172 -1.931113 -1.278879 0 2.678922 -1.660243 -1.210863 0 1.80811 -1.35875 -2.412152 0 0.569928 -1.139051 -2.153341 0 2.331761 -1.343301 -3.552278 0 2.036879 -1.650888 -0.032214 0 4.556531 -2.365486 2.064215 0 5.799285 -2.406868 -0.116473 0 4.547363 -1.935714 -2.239289 0 -1.984759 -0.527687 -0.392473 0 -2.24034 0.255156 -1.475766 0 -3.511533 0.71863 -1.742192 0 -4.549674 0.369424 -0.858925 0 -5.901628 0.776056 -1.009498 0 -6.838351 0.378792 -0.080939 0 -6.473568 -0.434206 1.029493 0 -5.173139 -0.847043 1.205589 0 -4.186352 -0.451836 0.261162 0 -2.910613 -0.88135 0.462191 0 -1.385358 0.47654 -2.101925 0 -3.699567 1.336888 -2.613251 0 -6.174534 1.395801 -1.85742 0 -7.87306 0.686795 -0.191056 0 -7.236638 -0.729213 1.742063 0 -4.876776 -1.467286 2.044756 0 0.477042 0.773487 0.344983 0 -0.126092 1.402891 1.39178 0 0.165131 2.712899 1.705427 0 1.110015 3.394867 0.916049 0 1.507336 4.741609 1.123787 0 2.443534 5.31071 0.288244 0 3.020855 4.570506 -0.781834 0 2.658679 3.263282 -1.011962 0 1.694169 2.651936 -0.164398 0 1.359848 1.357719 -0.4207 0 -0.835057 0.806768 1.952258 0 -0.32483 3.199387 2.541653 0 1.065407 5.3019 1.941216 0 2.750807 6.339912 0.443002 0 3.755535 5.049512 -1.420512 0 3.087188 2.683126 -1.822201 0 -0.516808 -2.993056 -0.091455 0 -0.518083 -3.267919 -1.026293