Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 123 C1[X(C20H14CoN4O4)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 419.17159999999984 0 4 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV: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;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43CoO1C3O1C3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;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;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418148/Gau-14645.inp" -scrdir="/localscratch/418148/" chk=Co_3a1_27_VAC_HSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Co_3a1_27_VAC/Co_3a1_27_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 59 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 1 1 1 1 1 58.9331978 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 7 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 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 (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= 14706 NPrTT= 82371 LenC2= 11594 LenP2D= 36950. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 523 RedAO= T EigKep= 5.31D-05 NBF= 523 NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 (5D, 7F) 14 15 16 27 28 29 30 31 32 39 40 41 42 43 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 34 35 36 37 38 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 26 33 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 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 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. 0.10000e-02 0.10000e-05 F 1 405 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 43 43 43 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.17159999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV: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;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43CoO1C3O1C3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;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;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.231091 0.000000 3.003109 1.257251 0.000000 2.213999 2.261474 1.286013 0.000000 2.974234 2.394713 1.515376 2.369437 0.000000 4.300287 2.944349 2.591283 3.681383 1.396494 0.000000 4.819184 4.333661 3.837684 4.760770 2.400154 1.398815 0.000000 4.289614 5.076019 4.268696 4.873598 2.761169 2.422756 1.398496 0.000000 2.958614 4.716093 3.661358 3.932199 2.339809 2.759191 2.398650 1.396223 0.000000 2.970113 5.921241 4.746638 4.650404 3.660140 4.265876 3.835156 2.589385 1.514383 0.000000 2.163290 5.896847 4.648766 4.205924 3.930454 4.872503 4.761314 3.682920 2.369970 1.288302 0.000000 4.197568 7.053994 5.921173 5.897069 4.715653 5.074113 4.332222 2.943400 2.394782 1.255861 2.260889 0.000000 2.073996 3.534974 2.389689 2.601321 1.339406 2.378864 2.747031 2.379951 1.339560 2.388499 2.598539 3.534606 0.000000 5.126972 2.705798 2.842102 4.089853 2.156510 1.083682 2.170337 3.413684 3.842465 5.347011 5.909573 6.149724 3.355920 0.000000 5.903800 5.041534 4.737582 5.753266 3.388769 2.156577 1.084917 2.156300 3.387555 4.735391 5.754678 5.040532 3.831947 2.505660 0.000000 5.110459 6.151778 5.349736 5.910347 3.844423 3.414001 2.170483 1.083692 2.156695 2.840502 4.092361 2.704982 3.356971 4.325629 2.506027 0.000000 2.141596 5.096248 4.001384 3.062797 4.181327 5.426817 5.939629 5.402347 4.152013 3.940502 3.022872 5.004483 3.441209 6.174514 6.978648 6.135344 0.000000 3.128044 5.772341 4.712458 4.036091 4.602555 5.634987 5.933492 5.307375 4.211982 3.904759 3.231724 4.759784 3.828093 6.415960 6.891636 5.895303 1.360694 0.000000 4.425354 6.730391 5.791587 5.089757 5.811619 6.780792 7.093352 6.518661 5.517018 5.177768 4.517438 5.901897 5.154885 7.478596 7.991863 7.049336 2.397818 1.379552 0.000000 4.909608 7.061351 6.216998 5.332018 6.547911 7.635986 8.131050 7.645967 6.561554 6.249185 5.409344 7.069331 5.991635 8.249170 9.067758 8.264810 2.772146 2.393550 1.407923 0.000000 6.323115 8.238831 7.490388 6.625581 7.876287 8.913717 9.409590 8.952194 7.920937 7.588689 6.769689 8.334343 7.377681 9.470801 10.305091 9.534505 4.189973 3.730418 2.504559 1.420705 0.000000 7.008627 8.765395 8.104491 7.142175 8.692804 9.803819 10.423863 10.025650 8.936200 8.627784 7.705783 9.445288 8.262056 10.299784 11.348713 10.673363 4.963521 4.808566 3.737863 2.419172 1.377702 0.000000 6.556922 8.270285 7.645177 6.571605 8.410799 9.621598 10.365053 10.014640 8.844731 8.583532 7.559244 9.514253 8.023416 10.088068 11.340936 10.748524 4.723307 4.966096 4.218824 2.814013 2.438466 1.423542 0.000000 5.266604 7.144299 6.454438 5.317455 7.238248 8.506972 9.277430 8.925661 7.711393 7.485632 6.429292 8.487041 6.830244 9.003531 10.286393 9.699465 3.590600 4.118389 3.725605 2.473621 2.838005 2.434109 1.375827 0.000000 4.235807 6.433575 5.602267 4.534321 6.168128 7.401513 8.057807 7.634127 6.437897 6.189480 5.198310 7.163909 5.657749 7.983965 9.060929 8.365093 2.309868 2.697059 2.412612 1.433459 2.461341 2.801152 2.414864 1.422084 0.000000 2.921069 5.462501 4.520143 3.379162 5.065215 6.373711 7.051535 6.620742 5.363748 5.173033 4.148837 6.246461 4.502012 7.004904 8.094657 7.401958 1.314478 2.337017 2.785872 2.449015 3.723697 4.162807 3.637521 2.382339 1.362232 0.000000 3.146774 5.771492 4.671854 4.232517 4.216259 5.086454 5.167945 4.425047 3.423213 3.091586 2.710912 3.845071 3.333191 5.951002 6.085941 4.916771 2.067727 1.082827 2.166295 3.399798 4.656575 5.816652 6.042268 5.195252 3.775700 3.273129 0.000000 5.272838 7.427453 6.519581 5.957832 6.378812 7.191273 7.355989 6.749422 5.897110 5.527699 5.047962 6.071359 5.726835 7.889163 8.167610 7.157446 3.376523 2.145562 1.084794 2.176094 2.785032 4.148941 4.910931 4.636509 3.416539 3.869893 2.517951 0.000000 6.990460 8.860796 8.113389 7.353892 8.361107 9.291757 9.677148 9.191684 8.256495 7.896944 7.192921 8.523501 7.847934 9.857440 10.511677 9.687599 4.853799 4.119545 2.755865 2.166822 1.085340 2.151493 3.430306 3.923335 3.441873 4.607672 4.884927 2.594561 0.000000 8.090389 9.735992 9.122316 8.186675 9.716734 10.793022 11.402696 11.014206 9.956072 9.634812 8.732561 10.408678 9.307742 11.262312 12.302186 11.637478 6.032000 5.796206 4.633607 3.406506 2.136875 1.085289 2.169407 3.404371 3.886219 5.247557 6.767255 4.873609 2.482193 0.000000 7.400028 8.948040 8.401699 7.305359 9.272839 10.502029 11.307565 10.995493 9.811518 9.564642 8.505482 10.516566 8.935311 10.921882 12.288333 11.756198 5.685006 6.022343 5.303937 3.898858 3.408841 2.170739 1.085114 2.136011 3.404005 4.515411 7.102451 5.981217 4.312799 2.480821 0.000000 5.206432 6.973518 6.337587 5.135063 7.258677 8.578996 9.435504 9.132101 7.884598 7.707733 6.605337 8.772130 6.904146 9.038730 10.465694 9.958606 3.902090 4.715768 4.576644 3.448720 3.922935 3.430313 2.155537 1.085060 2.164980 2.589768 5.752644 5.559104 5.008233 4.314493 2.490951 0.000000 2.158846 4.625032 3.635134 3.157671 3.603415 4.716792 5.213712 4.793824 3.697483 3.817704 3.296544 4.863951 2.989174 5.443693 6.207759 5.562307 4.237761 5.270798 6.564527 6.957909 8.348411 8.894373 8.241759 6.882501 6.096622 4.737182 5.189147 7.411288 9.078760 9.978182 8.947446 6.545109 0.000000 3.082498 5.659167 4.680304 4.387910 4.284615 5.157276 5.333223 4.720241 3.763245 3.654119 3.358343 4.432359 3.515847 5.964263 6.240100 5.278645 5.136889 5.997776 7.327533 7.859765 9.258379 9.885266 9.305407 7.968493 7.113040 5.779976 5.736892 8.079848 9.919345 10.964009 10.039770 7.678947 1.349931 0.000000 4.410396 6.380144 5.581221 5.416647 5.230602 5.919364 6.070978 5.590161 4.864395 4.857451 4.699178 5.473460 4.671893 6.605731 6.850582 6.072208 6.488176 7.383938 8.712056 9.206508 10.598119 11.169366 10.511968 9.157854 8.392791 7.050308 7.115915 9.471245 11.285860 12.247652 11.186763 8.770402 2.404300 1.392216 0.000000 4.948119 6.179701 5.595597 5.453717 5.552517 6.247094 6.643333 6.419757 5.735890 5.953779 5.724136 6.699468 5.279610 6.746920 7.395214 7.030442 7.020422 8.058087 9.356397 9.707900 11.078152 11.525323 10.735785 9.362120 8.750765 7.401706 7.909302 10.194055 11.845309 12.600620 11.319161 8.842007 2.793041 2.401143 1.396558 0.000000 4.399769 5.203986 4.713142 4.474806 5.017665 5.868963 6.538929 6.470096 5.683707 6.051346 5.677605 6.996297 4.922638 6.268781 7.362771 7.248484 6.360643 7.507658 8.745774 8.962098 10.298291 10.652418 9.789010 8.416455 7.910144 6.581780 7.502049 9.650335 11.122354 11.718022 10.321528 7.833053 2.404358 2.741508 2.404274 1.396575 0.000000 3.067642 4.344158 3.643696 3.203166 4.030686 5.100642 5.842069 5.702231 4.743161 5.091026 4.590795 6.161855 3.831289 5.601543 6.778990 6.555784 4.980443 6.143981 7.365989 7.582134 8.925774 9.318343 8.510447 7.136082 6.557546 5.219587 6.193177 8.281583 9.739340 10.390364 9.101623 6.629400 1.350228 2.320275 2.742007 2.401605 1.392498 0.000000 3.075109 6.143215 5.056701 4.765059 4.418612 5.233673 5.171677 4.304699 3.308114 2.851070 2.630748 3.477487 3.400109 6.162047 6.073791 4.706277 4.948509 5.614660 6.940526 7.606637 8.998129 9.732145 9.285702 8.000148 7.023994 5.752075 5.229657 7.597916 9.572358 10.797037 10.087627 7.840609 2.070883 1.084389 2.164398 3.396737 3.825113 3.282658 0.000000 5.222227 7.305004 6.494329 6.389328 5.970693 6.519278 6.462434 5.874816 5.281376 5.136154 5.118460 5.516508 5.337483 7.240606 7.151322 6.177981 7.254381 8.045195 9.377119 9.952165 11.342099 11.966722 11.363922 10.028163 9.215280 7.893887 7.684204 10.071335 11.980877 13.038954 12.061592 9.681347 3.372746 2.146940 1.084204 2.169252 3.400139 3.825444 2.493403 0.000000 6.032679 6.992881 6.521681 6.451730 6.476901 7.051330 7.408998 7.244131 6.675441 6.910537 6.743940 7.571405 6.278964 7.474264 8.070368 7.796691 8.103650 9.141914 10.441362 10.782711 12.146989 12.567148 11.742103 10.369517 9.803427 8.459873 8.977889 11.276542 12.923621 13.638578 12.289614 9.805242 3.878227 3.392038 2.161150 1.085190 2.161250 3.392513 4.308434 2.514445 0.000000 5.206260 5.374432 5.110920 4.907883 5.632770 6.436764 7.236187 7.319699 6.589323 7.055454 6.666400 8.034202 5.728094 6.680610 8.013589 8.143479 7.048775 8.248542 9.433564 9.543207 10.834813 11.087949 10.137923 8.784140 8.413665 7.130399 8.318075 10.372485 11.703215 12.133348 10.585624 8.110083 3.372924 3.824946 3.400031 2.169099 1.084194 2.147172 4.907941 4.319430 2.514337 0.000000 3.046980 3.774361 3.186390 2.578965 3.964850 5.128546 6.068499 6.060481 5.076459 5.523525 4.937261 6.688396 3.957560 5.516386 7.023575 7.003168 4.653807 5.888473 7.011742 7.086127 8.377445 8.678275 7.809531 6.449714 5.983359 4.700827 6.085406 7.974533 9.236545 9.733756 8.352664 5.892334 2.070382 3.282040 3.825405 3.397573 2.165525 1.084238 4.136616 4.908209 4.309532 2.495143 0.000000 C20H14CoN4O4(4) 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 0 419.17159999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV: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;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43CoO1C3O1C3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;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;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2430253 0.1027096 0.0943201 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 536 536 537 538 538 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1435.63579955970 -1435.64310807108 -0.007308511382 -1435.64940357591 -0.006295504830 -1435.65035405155 -0.000950475643 -1435.65042930487 -0.000075253319 -1435.65044158345 -0.000012278575 -1435.65044437361 -0.000002790160 -1435.65044463762 -0.000000264011 -1435.65044479314 -0.000000155522 -1435.65044488667 -0.000000093525 -1435.65044495526 -0.000000068596 -1435.65044503240 -0.000000077138 -1435.65044510878 -0.000000076378 -1435.65044520083 -0.000000092055 -1435.65044527263 -0.000000071796 -1435.65044531798 -0.000000045350 -1435.65044534445 -0.000000026473 -1435.65044538915 -0.000000044695 -1435.65044542230 -0.000000033157 -1435.65044544284 -0.000000020536 -1435.65044544904 -0.000000006203 -1435.65044544946 -0.000000000418 -1435.65044544952 -0.000000000056 -1435.65044544953 -0.000000000011 -1435.65044544957 -0.000000000041 -1435.65044544956 0.000000000012 -1435.65044544956 0.000000000001 -1435.65044544957 -0.000000000016 -1435.65044545 28 3.7597 1.369241437555e+03 -9.110855468304e+03 3.426800010222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9475494625. IVT= 959706 IEndB= 959706 NGot= 13421772800 MDV= 4032682244 LenX= 4032682244 LenY= 4032372552 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 137026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.7597 alpha 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O V V V V V -0.252371 -0.249601 -0.245721 -0.242399 -0.231021 -0.229915 -0.219246 -0.207386 -0.111466 -0.086983 -0.081071 -0.067626 -0.065027 1.789156 2.474225 3.175066 3.397775 2.190855 1.488882 3.997628 4.313987 1.709510 1.829815 1.595862 1.602504 1.531495 beta 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O V V V V V V V V -0.237411 -0.230874 -0.229985 -0.210938 -0.208440 -0.112091 -0.097727 -0.087549 -0.080114 -0.077011 -0.070371 -0.063328 -0.055197 2.554822 1.782845 1.885605 6.863335 6.420810 2.108920 6.430126 2.929005 1.912689 4.774833 3.850943 2.113139 5.448729 1.369241437555D+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 Co 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 H H H H H 59 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 1 1 1 1 1 0.00000 0.00221 -0.00091 0.04265 -0.00274 0.00233 -0.00082 0.00216 -0.00305 -0.00082 0.04948 0.00236 0.09507 0.00046 0.00015 0.00044 0.06799 0.00041 0.00096 -0.00061 0.00044 -0.00041 0.00022 -0.00032 0.00480 0.01860 0.00027 0.00019 -0.00000 0.00005 0.00002 0.00004 0.04637 -0.00024 0.00113 -0.00029 0.00199 0.00149 0.00052 0.00013 0.00006 0.00015 0.00076 0.00151 -0.44739 -0.34067 -8.61753 -1.02860 0.87181 -0.30914 0.81043 -1.14164 -0.30739 -9.99849 -0.47612 10.23882 0.68925 0.21819 0.66277 7.32306 0.15394 0.35988 -0.22987 0.16548 -0.15267 0.08416 -0.12118 1.79852 2.00344 0.40248 0.27782 -0.00638 0.07015 0.02500 0.06356 4.99396 -0.09116 0.42414 -0.11041 0.74708 0.55783 0.77782 0.19942 0.08311 0.22929 1.12857 0.00054 -0.15964 -0.12156 -3.07495 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0.000507 -0.001566 -0.001942 -0.002557 -0.005715 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 0.016156 0.015257 0.008667 -0.011238 0.016668 0.004506 0.010846 0.007952 0.031460 0.021231 0.025371 0.023428 0.116166 0.002233 0.002609 0.004758 -0.052055 -0.020993 -0.006410 -0.002542 -0.000993 -0.000036 0.000949 0.002670 -0.000066 0.001123 -0.018703 -0.004362 -0.001188 0.000007 0.000940 0.003907 -0.085713 -0.007286 -0.005754 -0.005612 -0.009264 -0.023239 -0.000607 -0.001927 -0.002601 -0.004465 -0.015539 -0.117421 0.012458 0.012782 0.000596 0.023718 0.006343 0.004868 0.001101 -0.000235 -0.003216 -0.066236 0.003926 0.069672 0.003672 0.001419 -0.000119 -0.006902 0.000620 0.000920 -0.000128 -0.000188 -0.000480 -0.000391 -0.001059 -0.002346 -0.015510 0.002015 0.000319 -0.000042 -0.000147 -0.000359 -0.001153 -0.011842 -0.015340 -0.004200 -0.001520 0.001152 0.007855 -0.020993 -0.003395 -0.000380 0.001485 0.007817 -0.100550 0.012851 0.003848 -0.109088 0.010014 0.008118 0.001805 0.003394 -0.005030 -0.015067 -0.160817 0.000054 0.092237 0.003320 0.001469 -0.000422 0.005924 -0.001652 -0.000084 -0.001666 0.000317 -0.000625 0.000051 -0.000585 0.000209 0.003491 -0.003244 -0.000256 0.000015 -0.000033 -0.000110 -0.000618 0.014009 0.000434 0.002194 -0.000303 -0.000475 -0.010492 -0.000048 0.000798 0.000143 -0.001839 -0.015729 0.9937 -0.0059 0.1119 -0.0331 0.9386 0.3433 -0.1071 -0.3448 0.9325 -0.6205 0.1531 0.4674 -78.362 19.338 59.024 -27.961 6.9 21.061 -26.139 6.45 19.688 1 Co 59 0.8518 -0.5132 -0.1055 0.3336 0.6864 -0.6462 0.404 0.5152 0.7559 -0.0238 -0.0058 0.0297 1.725 0.422 -2.147 0.615 0.151 -0.766 0.575 0.141 -0.716 2 O 17 0.7254 -0.6747 -0.1364 0.6163 0.7249 -0.3078 0.3066 0.1392 0.9416 -0.0226 -0.0084 0.031 -3.039 -1.123 4.162 -1.084 -0.401 1.485 -1.014 -0.375 1.388 3 C 13 0.9326 0.3419 0.1154 -0.3606 0.8718 0.3315 0.0127 -0.3508 0.9364 -0.1299 -0.0993 0.2292 9.401 7.182 -16.583 3.355 2.563 -5.917 3.136 2.396 -5.532 4 O 17 0.8312 -0.4609 -0.3109 0.2516 0.8105 -0.529 0.4958 0.3615 0.7896 -0.03 -0.0081 0.038 -4.025 -1.081 5.105 -1.436 -0.386 1.822 -1.342 -0.36 1.703 5 C 13 -0.2918 -0.5618 0.7741 0.8103 -0.5752 -0.1119 0.5081 0.5946 0.6231 -0.0084 -0.0044 0.0128 -1.131 -0.584 1.714 -0.403 -0.208 0.612 -0.377 -0.195 0.572 6 C 13 0.7925 -0.5772 -0.1971 -0.0941 -0.4349 0.8956 0.6026 0.6912 0.3989 -0.0126 3.0E-4 0.0122 -1.685 0.046 1.639 -0.601 0.016 0.585 -0.562 0.015 0.547 7 C 13 0.1368 -0.292 0.9466 0.8128 -0.5132 -0.2758 0.5663 0.8071 0.1671 -0.0083 -0.0044 0.0127 -1.117 -0.586 1.703 -0.399 -0.209 0.608 -0.373 -0.195 0.568 8 C 13 0.807 -0.5772 -0.1253 0.1556 0.0032 0.9878 0.5698 0.8166 -0.0924 -0.0297 -0.0081 0.0379 -3.99 -1.09 5.081 -1.424 -0.389 1.813 -1.331 -0.364 1.695 9 C 13 0.7927 -0.5451 -0.273 0.4314 0.1851 0.883 0.4308 0.8177 -0.3819 -0.0242 -0.0082 0.0324 -3.25 -1.1 4.35 -1.16 -0.393 1.552 -1.084 -0.367 1.451 10 C 13 0.8957 0.2664 0.356 -0.4067 0.8146 0.4135 -0.1799 -0.5152 0.838 -0.1451 -0.1098 0.2549 10.501 7.946 -18.447 3.747 2.835 -6.582 3.503 2.65 -6.153 11 O 17 0.8894 -0.4264 -0.1644 0.1283 -0.1123 0.9854 0.4387 0.8975 0.0452 -0.0273 -0.0057 0.033 1.975 0.412 -2.388 0.705 0.147 -0.852 0.659 0.138 -0.796 12 O 17 -0.0786 -0.4476 0.8908 0.8044 -0.5563 -0.2085 0.5889 0.7002 0.4037 -0.1146 -0.0848 0.1995 -4.42 -3.272 7.692 -1.577 -1.168 2.745 -1.475 -1.091 2.566 13 N 14 0.7944 -0.588 -0.1522 0.3864 0.6825 -0.6204 0.4687 0.4341 0.7694 -0.0036 -0.0032 0.0068 -1.931 -1.715 3.646 -0.689 -0.612 1.301 -0.644 -0.572 1.216 14 H 1 0.802 -0.5639 -0.1972 -0.0875 -0.4374 0.895 0.5909 0.7005 0.4001 -0.0023 -0.0016 0.0039 -1.236 -0.856 2.092 -0.441 -0.305 0.746 -0.412 -0.285 0.698 15 H 1 0.7876 -0.5203 -0.3301 0.2993 -0.1453 0.943 0.5386 0.8416 -0.0413 -0.0036 -0.0032 0.0069 -1.946 -1.729 3.675 -0.694 -0.617 1.311 -0.649 -0.577 1.226 16 H 1 0.2375 0.9483 -0.2105 0.0923 0.1937 0.9767 0.967 -0.2514 -0.0415 -0.0783 -0.0589 0.1372 -3.021 -2.272 5.293 -1.078 -0.811 1.889 -1.008 -0.758 1.766 17 N 14 0.0452 0.0998 0.994 0.6478 0.7546 -0.1052 0.7605 -0.6486 0.0306 -0.0196 -0.0114 0.031 -2.631 -1.535 4.166 -0.939 -0.548 1.487 -0.878 -0.512 1.39 18 C 13 0.4226 0.8651 -0.2704 0.0666 0.2679 0.9611 0.9039 -0.4242 0.0555 -0.006 -0.0048 0.0108 -0.805 -0.642 1.447 -0.287 -0.229 0.516 -0.268 -0.214 0.483 19 C 13 0.0615 0.3299 0.942 0.2204 0.916 -0.3351 0.9735 -0.2282 0.0164 -0.0071 -0.0019 0.0091 -0.958 -0.257 1.215 -0.342 -0.092 0.434 -0.32 -0.086 0.405 20 C 13 0.1774 0.9716 -0.1564 0.0933 0.1416 0.9855 0.9797 -0.1894 -0.0655 -0.0024 -6.0E-4 0.0031 -0.325 -0.085 0.41 -0.116 -0.03 0.146 -0.108 -0.028 0.137 21 C 13 0.0647 0.1722 0.9829 -0.0127 0.9851 -0.1717 0.9978 0.0013 -0.0659 -0.0037 -0.0 0.0037 -0.497 -0.002 0.499 -0.177 -0.001 0.178 -0.166 -0.001 0.167 22 C 13 -0.2086 0.9672 -0.1446 0.0615 0.1605 0.9851 0.9761 0.1966 -0.093 -0.0019 -0.001 0.003 -0.259 -0.14 0.399 -0.092 -0.05 0.142 -0.086 -0.047 0.133 23 C 13 0.068 0.1112 0.9915 -0.3137 0.9457 -0.0846 0.9471 0.3053 -0.0992 -0.0049 -0.0022 0.0071 -0.662 -0.293 0.955 -0.236 -0.105 0.341 -0.221 -0.098 0.319 24 C 13 -0.0202 0.9672 -0.2532 0.0894 0.254 0.9631 0.9958 -0.0032 -0.0916 -0.0091 -0.0083 0.0174 -1.222 -1.112 2.334 -0.436 -0.397 0.833 -0.408 -0.371 0.779 25 C 13 0.1964 -0.1534 0.9685 0.0233 0.9881 0.1518 0.9802 0.0072 -0.1976 -0.0348 -0.0108 0.0457 -1.344 -0.417 1.761 -0.48 -0.149 0.628 -0.448 -0.139 0.587 26 N 14 0.2066 0.2529 0.9452 0.7956 0.5189 -0.3127 -0.5695 0.8166 -0.094 -0.0138 -0.0132 0.027 -7.382 -7.017 14.399 -2.634 -2.504 5.138 -2.462 -2.341 4.803 27 H 1 0.0182 0.0973 0.9951 0.6035 0.7925 -0.0885 0.7972 -0.6021 0.0443 -0.0031 -0.003 0.0061 -1.664 -1.592 3.256 -0.594 -0.568 1.162 -0.555 -0.531 1.086 28 H 1 -0.0207 -0.0963 0.9951 0.321 0.942 0.0978 0.9468 -0.3215 -0.0114 -0.0013 -0.0013 0.0026 -0.695 -0.694 1.389 -0.248 -0.248 0.496 -0.232 -0.231 0.463 29 H 1 0.0604 0.195 0.9789 -0.0163 0.9808 -0.1944 0.998 0.0042 -0.0624 -8.0E-4 -7.0E-4 0.0015 -0.451 -0.361 0.811 -0.161 -0.129 0.289 -0.15 -0.12 0.271 30 H 1 -0.3003 0.9534 -0.0294 0.1006 0.0623 0.993 0.9485 0.2952 -0.1146 -0.0011 -0.0011 0.0022 -0.607 -0.578 1.184 -0.216 -0.206 0.423 -0.202 -0.193 0.395 31 H 1 -0.4565 0.8848 0.0932 0.1656 -0.0184 0.986 0.8742 0.4656 -0.1381 -0.0032 -0.0032 0.0064 -1.715 -1.693 3.408 -0.612 -0.604 1.216 -0.572 -0.565 1.137 32 H 1 -0.2969 -0.5902 0.7507 0.458 0.6018 0.6543 0.8379 -0.5381 -0.0917 -0.0692 -0.0583 0.1276 -2.67 -2.249 4.919 -0.953 -0.803 1.755 -0.891 -0.75 1.641 33 N 14 0.3686 0.3354 0.867 0.0293 0.928 -0.3715 0.9291 -0.1624 -0.3322 -0.0187 -0.0122 0.0308 -2.503 -1.633 4.136 -0.893 -0.583 1.476 -0.835 -0.545 1.38 34 C 13 0.0261 -0.5488 0.8356 0.4848 0.7379 0.4695 0.8743 -0.3928 -0.2852 -0.0061 -0.0054 0.0114 -0.812 -0.72 1.532 -0.29 -0.257 0.547 -0.271 -0.24 0.511 35 C 13 0.4733 0.6434 0.6017 -0.2579 -0.5519 0.793 0.8423 -0.5305 -0.0953 -0.0052 -0.0029 0.0081 -0.693 -0.394 1.087 -0.247 -0.141 0.388 -0.231 -0.132 0.363 36 C 13 -0.5466 -0.558 0.6244 0.3773 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