Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C24H18MnN4O3)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 447.2198489999998 0 6 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19.1;2*1.3,2.3,3.3,4.3,5.3,6.2;/rA:50MnO1C3O1C3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/409127/Gau-45284.inp" -scrdir="/localscratch/409127/" chk=Mn_31a_18_VAC_HSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Mn_31a_18_VAC/Mn_31a_18_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 50 55 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 2 0 0 0 0 0 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 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= 18915 NPrTT= 104823 LenC2= 14641 LenP2D= 45339. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 581 RedAO= T EigKep= 2.90D-04 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 (5D, 7F) 21 22 23 24 25 26 27 28 35 36 37 38 39 46 47 48 49 50 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 41 42 43 44 45 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 18 6-31+g(d) 10 19 29 40 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 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 7 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 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. 50 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 457 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 50 50 50 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447.2198489999998 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19.1;2*1.3,2.3,3.3,4.3,5.3,6.2;/rA:50MnO1C3O1C3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.406207 0.000000 3.279743 1.266306 0.000000 2.193583 2.241170 1.287092 0.000000 3.676313 2.384412 1.500925 2.398545 0.000000 5.077566 2.816693 2.516332 3.665207 1.402788 0.000000 5.911472 4.220830 3.825445 4.857148 2.461325 1.404359 0.000000 5.673122 5.091151 4.384127 5.148806 2.883951 2.441370 1.396590 0.000000 4.429631 4.831364 3.848578 4.303774 2.447699 2.746932 2.372138 1.394137 0.000000 4.382744 5.899466 4.778713 4.912220 3.563527 4.100942 3.718057 2.532803 1.382232 0.000000 3.203557 5.671015 4.437283 4.215644 3.582321 4.527940 4.546894 3.610261 2.237706 1.371908 0.000000 3.597436 6.901413 5.641275 5.173992 4.965028 5.974159 5.978290 4.956787 3.631013 2.483424 1.453205 0.000000 4.988340 8.113754 6.873279 6.512917 6.028852 6.862576 6.613761 5.409258 4.259593 2.909994 2.475088 1.415761 0.000000 5.825729 9.332979 8.077950 7.585591 7.337103 8.226528 7.999718 6.785646 5.643002 4.290199 3.763485 2.452708 1.387416 0.000000 5.562962 9.511116 8.249775 7.555820 7.740063 8.791243 8.760966 7.653412 6.392992 5.121313 4.270960 2.818736 2.405691 1.406318 0.000000 4.382909 8.535097 7.288628 6.468625 6.976014 8.150041 8.322864 7.367867 6.018456 4.910834 3.790426 2.440057 2.778666 2.423926 1.386615 0.000000 3.146343 7.142667 5.888585 5.127911 5.556624 6.747556 6.987550 6.119614 4.741555 3.775836 2.521895 1.438696 2.464048 2.859128 2.461289 1.423606 0.000000 2.128257 6.376503 5.170592 4.226955 5.149389 6.460350 6.951204 6.313026 4.933804 4.285512 2.936794 2.434364 3.693917 4.174969 3.641054 2.362037 1.317180 0.000000 2.205756 4.407975 3.152756 2.874011 2.546406 3.740662 4.154217 3.612911 2.280811 2.228398 1.343821 2.500262 3.734110 4.936335 5.212093 4.438501 3.026807 2.838845 0.000000 3.220514 3.683100 2.564039 2.892406 1.411723 2.394318 2.790441 2.470326 1.414504 2.221626 2.193088 3.611960 4.627016 5.947871 6.418195 5.758830 4.362837 4.195433 1.386843 0.000000 5.702550 2.467183 2.687787 3.962701 2.139483 1.084835 2.155186 3.414874 3.831674 5.183829 5.552887 6.986758 7.920797 9.276700 9.795111 9.091367 7.675610 7.274290 4.657930 3.377017 0.000000 6.973809 4.842689 4.670754 5.793033 3.430410 2.154467 1.085314 2.148710 3.363864 4.649747 5.581053 6.994065 7.540857 8.922531 9.748509 9.363573 8.045151 8.031095 5.238626 3.875441 2.467954 0.000000 6.592973 6.152442 5.468905 6.213583 3.968734 3.432738 2.174198 1.084799 2.170253 2.884790 4.167631 5.364553 5.552012 6.879454 7.891355 7.785146 6.644602 7.007620 4.449065 3.454963 4.319803 2.502426 0.000000 5.295955 6.860285 5.767415 5.922981 4.496440 4.866492 4.243208 2.900982 2.133138 1.012408 2.130983 2.788946 2.711646 4.018590 5.057065 5.113066 4.186912 4.918509 3.200144 3.203640 5.948414 5.041379 2.870934 0.000000 5.603556 8.216235 7.023417 6.856036 5.992466 6.629237 6.177747 4.882958 3.925984 2.578429 2.680377 2.167675 1.086387 2.130678 3.384848 3.864775 3.448250 4.590320 3.999933 4.599503 7.706505 7.017555 4.852150 2.072112 0.000000 6.877966 10.247162 9.004221 8.580554 8.171308 8.960969 8.600990 7.317382 6.295978 4.922968 4.624082 3.432359 2.149326 1.085024 2.172587 3.409764 3.944075 5.259863 5.863815 6.768824 10.028288 9.459422 7.264573 4.459584 2.451380 0.000000 6.486951 10.543730 9.286094 8.542213 8.816443 9.877514 9.840409 8.715606 7.470399 6.182950 5.357824 3.905616 3.393079 2.165172 1.086909 2.142767 3.437708 4.503863 6.281601 7.502231 10.878859 10.820810 8.915283 6.059468 4.283392 2.506387 0.000000 4.594153 8.923581 7.712855 6.759653 7.587010 8.834641 9.128932 8.257361 6.885870 5.863965 4.662790 3.416843 3.865586 3.412804 2.153443 1.086957 2.149457 2.564613 5.106677 6.470709 9.720500 10.188223 8.739544 6.136584 4.951710 4.314293 2.475806 0.000000 2.318017 5.359428 4.566075 3.316027 5.413680 6.761711 7.762986 7.682965 6.509507 6.483822 5.286871 5.414529 6.783747 7.354132 6.720442 5.355089 4.496877 3.181331 4.372499 5.259691 7.170410 8.773903 8.629037 7.355946 7.559782 8.438527 7.444795 5.098163 0.000000 3.194296 5.211719 4.700691 3.495500 5.836811 7.117769 8.271845 8.390822 7.320060 7.473732 6.340849 6.599662 7.980404 8.591694 7.971318 6.610326 5.747540 4.447393 5.277594 5.972177 7.341873 9.226217 9.398741 8.400554 8.709823 9.672174 8.682281 6.320888 1.349794 0.000000 4.532785 6.354309 5.979615 4.827271 7.169327 8.412782 9.592221 9.740191 8.677563 8.803623 7.646026 7.798882 9.153973 9.651828 8.897304 7.514819 6.818627 5.513510 6.630551 7.338877 8.568863 10.523872 10.746161 9.710375 9.942620 10.730149 9.504848 7.060628 2.407978 1.392894 0.000000 5.098914 7.466708 6.968663 5.782060 8.016594 9.293337 10.381461 10.396162 9.263071 9.225947 8.012565 7.961251 9.253691 9.589292 8.690191 7.312567 6.826208 5.561430 7.159362 8.007949 9.541908 11.343674 11.349107 10.061297 10.128842 10.652236 9.181502 6.706405 2.797095 2.400488 1.396657 0.000000 4.570378 7.569964 6.870210 5.663599 7.699410 9.011873 9.965219 9.811901 8.611138 8.411640 7.171845 6.967604 8.200857 8.451319 7.508120 6.147756 5.763422 4.561365 6.491002 7.468604 9.404295 10.965573 10.696731 9.172635 9.118874 9.499809 7.969076 5.511305 2.407197 2.739176 2.404034 1.396493 0.000000 3.245073 6.593320 5.755262 4.546581 6.454722 7.792510 8.686517 8.471108 7.244175 7.025321 5.782326 5.632573 6.909785 7.271307 6.448133 5.069215 4.498872 3.245903 5.107607 6.125206 8.268833 9.709444 9.344444 7.796570 7.792791 8.340433 7.037003 4.602530 1.349179 2.315208 2.740529 2.401515 1.393470 0.000000 3.137749 4.378717 4.005134 2.878432 5.276195 6.501306 7.731390 7.979038 6.999390 7.311668 6.273136 6.719354 8.107334 8.842641 8.360634 7.047508 6.052017 4.811317 5.088806 5.601638 6.632240 8.646433 9.023040 8.283313 8.738251 9.909455 9.142455 6.888516 2.071942 1.085376 2.162572 3.395336 3.823907 3.279967 0.000000 5.323533 6.537279 6.357821 5.298156 7.668292 8.842876 10.096242 10.364404 9.372346 9.602553 8.487287 8.722714 10.087904 10.624394 9.896194 8.520375 7.794606 6.494747 7.397279 7.994318 8.879254 10.980138 11.400565 10.539853 10.842214 11.700913 10.509780 8.076967 3.376597 2.149301 1.084454 2.169154 3.399950 3.824208 2.492003 0.000000 6.181853 8.394070 7.970874 6.808462 9.058121 10.313055 11.420680 11.460077 10.337993 10.297983 9.081878 8.989435 10.257196 10.528814 9.565737 8.203795 7.812866 6.573783 8.242651 9.082559 10.519027 12.367802 12.414028 11.123304 11.155099 11.579026 9.985368 7.519871 3.882454 3.392010 2.161490 1.085359 2.161421 3.392954 4.307048 2.514313 0.000000 5.381163 8.552749 7.809258 6.620838 8.542005 9.846541 10.725855 10.485416 9.261824 8.949260 7.708039 7.350897 8.488337 8.592798 7.549381 6.248464 6.075010 4.994951 7.171678 8.207525 10.286928 11.731186 11.316942 9.635858 9.452414 9.602023 7.889564 5.499587 3.375713 3.822872 3.399860 2.168809 1.084461 2.149449 4.907046 4.319117 2.513960 0.000000 3.225440 6.949398 5.976617 4.833904 6.432900 7.759898 8.503477 8.127148 6.854448 6.465895 5.217233 4.896555 6.099274 6.381391 5.533144 4.180001 3.706021 2.570558 4.765604 5.886947 8.355696 9.543587 8.919692 7.148105 7.019227 7.435379 6.109957 3.726003 2.068619 3.278006 3.824508 3.397254 2.165415 1.084765 4.135432 4.907572 4.309540 2.496108 0.000000 2.292596 5.424080 4.547545 3.518113 5.122186 6.441176 7.306600 7.105001 5.910505 5.789657 4.622467 4.707556 5.855532 6.460842 6.074297 4.989965 4.141485 3.384812 3.856531 4.788847 6.958165 8.327217 7.990749 6.627014 6.491618 7.433872 6.838642 5.035494 3.305670 3.637721 4.762650 5.469317 5.235751 4.216166 3.398570 5.331619 6.441173 6.076764 4.429836 0.000000 3.190426 6.676766 5.814960 4.698986 6.405834 7.748747 8.581619 8.291595 7.033329 6.732409 5.470445 5.222870 6.264874 6.597068 5.958907 4.855032 4.362399 3.632758 4.893725 5.974911 8.282254 9.618696 9.132946 7.489224 7.037438 7.550343 6.546666 4.645679 3.532707 3.861468 4.693488 5.164746 4.901626 4.101047 3.907870 5.290275 6.032264 5.619367 4.316793 1.349092 0.000000 4.530339 7.628537 6.878162 5.830636 7.504762 8.791944 9.625522 9.359996 8.146187 7.843224 6.635175 6.333032 7.227105 7.444180 6.790706 5.828702 5.522487 4.941229 6.113846 7.129327 9.274512 10.631191 10.178763 8.558959 7.965400 8.308501 7.252827 5.566292 4.770608 4.864061 5.485204 5.971215 5.881160 5.288834 4.831143 5.899971 6.697942 6.549648 5.566852 2.405326 1.392815 0.000000 5.085396 7.477163 6.861762 5.984729 7.495340 8.669830 9.514083 9.352564 8.257870 8.096885 7.027105 6.917074 7.765594 8.110833 7.651571 6.791450 6.348296 5.839739 6.439831 7.260464 9.072031 10.455008 10.172542 8.827760 8.360261 8.920587 8.176503 6.687344 5.625909 5.550820 6.247240 6.953136 7.006879 6.362672 5.251642 6.497923 7.682880 7.766261 6.692955 2.793026 2.400417 1.396822 0.000000 4.545292 6.331274 5.776491 5.064926 6.383804 7.473278 8.333608 8.274751 7.284303 7.298100 6.359180 6.517264 7.423187 7.992949 7.741178 6.887091 6.187157 5.676091 5.655340 6.277079 7.829068 9.231251 9.118962 8.078522 7.885783 8.815896 8.417179 6.968457 5.471609 5.380935 6.291474 7.182644 7.246361 6.432957 4.857672 6.522490 8.012290 8.109933 6.763073 2.405602 2.741649 2.405847 1.396774 0.000000 3.210518 5.208915 4.514662 3.747283 5.102417 6.275234 7.161695 7.092965 6.054100 6.113066 5.144597 5.436415 6.481572 7.188638 6.986349 6.044146 5.150165 4.550810 4.329778 4.968883 6.691631 8.107353 7.981484 6.955800 6.950129 8.085278 7.773657 6.205608 4.403995 4.473438 5.583537 6.482662 6.425667 5.453092 3.939401 5.952935 7.417118 7.321887 5.730679 1.349101 2.317555 2.741381 2.400354 1.393021 0.000000 3.143166 7.066052 6.132380 4.938076 6.685243 8.070447 8.869292 8.500898 7.180958 6.765750 5.428133 5.006045 6.063866 6.272602 5.460820 4.255131 3.911804 3.093053 4.946790 6.150299 8.653190 9.933756 9.320035 7.484803 6.945723 7.259002 5.985499 3.867072 3.080657 3.646935 4.369292 4.567124 4.095131 3.324438 3.986779 5.123965 5.429175 4.699751 3.440919 2.070833 1.085771 2.165385 3.397242 3.826641 3.281260 0.000000 5.330379 8.626286 7.864811 6.765651 8.494887 9.806174 10.622774 10.303460 9.050300 8.650740 7.399444 6.931148 7.747651 7.786149 6.982798 6.056472 5.984403 5.443319 6.968878 8.061816 10.306240 11.643198 11.097965 9.318411 8.555995 8.614169 7.293923 5.631382 5.278747 5.379513 5.785359 6.071110 5.966246 5.564379 5.508262 6.198930 6.674489 6.499851 5.822333 3.374748 2.149565 1.084426 2.169052 3.401224 3.825093 2.496642 0.000000 6.170679 8.391392 7.845777 7.009843 8.486738 9.615678 10.447599 10.297904 9.236836 9.066983 8.029179 7.875714 8.637762 8.906350 8.435375 7.653172 7.314245 6.863499 7.484159 8.276046 9.984006 11.359696 11.094150 9.764429 9.212685 9.654895 8.880094 7.513088 6.626995 6.469842 7.042622 7.728333 7.857311 7.315751 6.166476 7.197617 8.370299 8.580065 7.667300 3.878335 3.391567 2.161033 1.085310 2.160985 3.391573 4.309101 2.513211 0.000000 5.353073 6.472750 6.068177 5.549196 6.648946 7.592689 8.436992 8.473293 7.617537 7.746804 6.950558 7.231128 8.073490 8.708136 8.576506 7.800180 7.055876 6.605822 6.234946 6.669070 7.863110 9.253971 9.297370 8.513408 8.422365 9.476367 9.271358 7.954093 6.384010 6.200528 7.107655 8.091301 8.232470 7.418954 5.549975 7.232696 8.902997 9.127735 7.770482 3.375012 3.825321 3.401230 2.169036 1.084386 2.149825 4.909724 4.319648 2.513229 0.000000 3.179500 4.333803 3.691590 3.167495 4.232962 5.314777 6.226233 6.273455 5.356965 5.619919 4.826801 5.397487 6.458623 7.342845 7.319490 6.422603 5.355919 4.793916 3.897446 4.263488 5.688721 7.131849 7.190013 6.502302 6.788039 8.224385 8.197844 6.721414 4.672245 4.732611 5.950488 6.946203 6.897762 5.840069 4.040830 6.288212 7.919041 7.836512 6.098914 2.070769 3.281157 3.826239 3.397017 2.165347 1.085637 4.136937 4.909362 4.308965 2.496752 0.000000 C24H18MnN4O3(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 0 447.2198489999998 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19.1;2*1.3,2.3,3.3,4.3,5.3,6.2;/rA:50MnO1C3O1C3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1480797 0.1108556 0.0878034 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= 598 598 598 598 598 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1474.26321375430 -1474.27074779474 -0.007534040436 -1474.27021434138 0.000533453363 -1474.27130877542 -0.001094434038 -1474.27132752333 -0.000018747917 -1474.27132884225 -0.000001318914 -1474.27132910099 -0.000000258740 -1474.27132913192 -0.000000030936 -1474.27132913929 -0.000000007369 -1474.27132914119 -0.000000001894 -1474.27132914214 -0.000000000954 -1474.27132914246 -0.000000000324 -1474.27132914260 -0.000000000138 -1474.27132914265 -0.000000000053 -1474.27132914 14 8.7530 1.417443643360e+03 -9.931212467523e+03 3.788802599094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1177266 IEndB= 1177266 NGot= 13421772800 MDV= 13420981065 LenX= 13420981065 LenY= 13420599759 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. 8.7530 alpha 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O V V V V V -0.271089 -0.269432 -0.268581 -0.266802 -0.247706 -0.246781 -0.233908 -0.227232 -0.211842 -0.192433 -0.055608 -0.040745 -0.039090 -0.020720 -0.018784 1.224832 1.242113 1.621314 2.796212 3.774499 3.534871 2.235158 1.461448 4.197086 2.244110 1.561069 1.571602 1.554160 1.354421 1.479643 beta 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O V V V V V V V V V V -0.263566 -0.256256 -0.237486 -0.227333 -0.198047 -0.057106 -0.046302 -0.040294 -0.020971 -0.019706 -0.017228 0.004603 0.009226 0.013535 0.014498 2.418143 2.259965 1.437697 1.291325 1.547901 1.584573 1.700723 1.584412 1.432783 1.544293 1.448340 2.608388 2.171201 2.135720 3.997206 1.417443643360D+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 N C C C C C C C O N C H H H H H H H H N C C C C C H H H H H N C C C C C H H H H H 55 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00002 0.00376 0.00590 0.06621 0.00034 0.00026 0.00005 0.00024 0.00096 0.00447 0.00503 0.00109 -0.00028 0.00064 0.00032 0.00339 0.00374 0.07421 0.05473 0.00181 -0.00002 -0.00001 0.00008 0.00016 0.00003 -0.00008 0.00008 -0.00005 0.03958 0.00239 0.00078 0.00076 0.00068 0.00197 0.00033 0.00013 -0.00008 0.00014 0.00030 0.04341 0.00202 0.00077 0.00080 0.00110 0.00274 0.00032 0.00016 -0.00008 0.00015 0.00043 0.00504 -0.45598 1.32600 -8.02664 0.07707 0.05893 0.01080 0.05486 0.21477 0.28859 1.13005 0.24560 -0.06300 0.14304 0.07262 0.76132 0.84086 -8.99737 3.53664 0.40736 -0.01514 -0.00625 0.06874 0.14040 0.02301 -0.07021 0.07229 -0.04777 2.55751 0.53815 0.17495 0.17179 0.15279 0.44247 0.29348 0.11362 -0.07591 0.12724 0.26619 2.80526 0.45514 0.17424 0.18084 0.24750 0.61679 0.28643 0.13930 -0.07461 0.13215 0.38831 0.00180 -0.16271 0.47315 -2.86411 0.02750 0.02103 0.00385 0.01958 0.07663 0.10298 0.40323 0.08764 -0.02248 0.05104 0.02591 0.27166 0.30004 -3.21048 1.26196 0.14536 -0.00540 -0.00223 0.02453 0.05010 0.00821 -0.02505 0.02579 -0.01705 0.91258 0.19202 0.06243 0.06130 0.05452 0.15788 0.10472 0.04054 -0.02709 0.04540 0.09498 1.00099 0.16240 0.06217 0.06453 0.08831 0.22009 0.10221 0.04971 -0.02662 0.04716 0.13856 0.00168 -0.15210 0.44231 -2.67740 0.02571 0.01966 0.00360 0.01830 0.07164 0.09626 0.37694 0.08192 -0.02102 0.04771 0.02422 0.25395 0.28048 -3.00120 1.17970 0.13588 -0.00505 -0.00209 0.02293 0.04683 0.00767 -0.02342 0.02411 -0.01593 0.85309 0.17951 0.05836 0.05730 0.05097 0.14759 0.09789 0.03790 -0.02532 0.04244 0.08879 0.93574 0.15182 0.05812 0.06032 0.08256 0.20574 0.09554 0.04647 -0.02489 0.04408 0.12953 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 0.036687 -0.012670 -0.001398 -0.085722 0.014634 0.005461 0.005222 0.007612 0.017534 0.014619 0.025084 0.003131 0.001678 -0.003375 -0.002899 -0.011043 -0.015325 -0.094524 0.164259 0.038898 0.002161 0.003185 0.005197 0.008219 0.002720 -0.000750 -0.002535 -0.006936 0.102457 0.025255 0.012239 0.006073 0.009373 0.013767 0.013600 0.006016 0.004697 0.003520 -0.001305 -0.017326 0.011196 0.001931 -0.000909 -0.005347 -0.017543 0.018634 0.002562 -0.000648 -0.004032 -0.022123 0.087001 0.010468 0.022642 0.177525 0.000409 -0.000479 -0.002020 -0.003924 -0.008652 -0.011231 -0.009101 0.009129 0.005650 0.002658 0.008531 0.017255 0.041490 0.155481 -0.085986 -0.016285 0.001908 -0.000974 -0.002538 -0.002966 0.001481 0.003001 0.005373 0.014416 -0.072186 -0.009520 -0.005427 -0.005747 -0.007817 -0.018425 0.009255 -0.001677 -0.003225 -0.004014 -0.009062 -0.078133 -0.012093 -0.007440 -0.003632 -0.009344 -0.019617 -0.004052 -0.002855 -0.003172 -0.004492 -0.014391 -0.123688 0.002202 -0.021244 -0.091803 -0.015043 -0.004981 -0.003202 -0.003688 -0.008882 -0.003388 -0.015983 -0.012260 -0.007328 0.000717 -0.005632 -0.006212 -0.026165 -0.060957 -0.078273 -0.022614 -0.004069 -0.002211 -0.002659 -0.005253 -0.004201 -0.002251 -0.002837 -0.007480 -0.030270 -0.015735 -0.006812 -0.000326 -0.001556 0.004658 -0.022855 -0.004339 -0.001472 0.000494 0.010367 0.095459 0.000896 0.005509 0.004541 0.014692 0.037160 -0.014582 0.000294 0.003820 0.008524 0.036513 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 -0.001906 -0.016312 -0.031309 -0.014857 -0.020135 -0.007862 -0.003807 -0.002212 -0.000455 0.006352 0.027165 0.022205 0.008809 0.004809 0.003710 0.002177 0.025504 -0.064815 0.030928 -0.017457 -0.005935 -0.002561 -0.000576 0.005407 0.006172 0.003213 0.001184 -0.003149 0.025712 0.025088 0.008339 0.000376 -0.000680 -0.011285 0.034384 0.005898 0.001060 -0.002266 -0.014759 -0.016421 -0.015006 -0.006128 0.002555 -0.001380 0.004940 -0.028397 -0.004009 -0.000477 0.000398 -0.000842 0.018566 0.000210 0.003172 -0.003438 0.001501 0.000453 0.000401 0.000379 0.000220 0.001793 0.000337 -0.001663 0.000906 -0.001624 0.000171 -0.001952 0.001467 -0.009555 0.014323 0.002800 0.000393 0.000192 0.000130 -0.000077 0.000996 0.000240 -0.000011 0.000522 0.089903 0.011707 0.008330 0.004378 0.012405 0.027815 0.002747 0.002578 0.003746 0.006628 0.025674 -0.105601 -0.027346 -0.012434 -0.006246 -0.009336 -0.014409 -0.018298 -0.006167 -0.004414 -0.003251 0.000266 -0.041729 -0.000787 -0.003460 -0.010102 -0.001381 -0.000455 0.000022 -0.000019 -0.000278 0.000502 0.000396 -0.000161 0.000664 -0.000173 -0.000514 -0.001882 -0.003022 -0.089748 0.002848 -0.001214 -0.000362 -0.000089 -0.000019 -0.000096 0.000865 0.000508 -0.000207 -0.003382 0.011380 0.009343 0.001283 0.004360 -0.002418 -0.005605 0.001794 0.001249 0.000671 -0.001976 -0.019329 0.023651 0.015942 0.004219 0.003355 -0.001666 -0.008308 0.011937 0.003149 0.001075 -0.002239 -0.021491 -0.1045 0.184 0.9773 0.9902 0.1111 0.085 -0.0929 0.9766 -0.1938 -0.1335 0.0381 0.0955 -17.618 5.023 12.596 -6.287 1.792 4.494 -5.877 1.675 4.201 1 Mn 55 0.8883 0.4592 0.0075 -0.0285 0.0387 0.9988 -0.4584 0.8875 -0.0475 -0.0211 0.0022 0.0189 1.527 -0.157 -1.37 0.545 -0.056 -0.489 0.509 -0.052 -0.457 2 O 17 0.7783 0.5034 -0.3753 0.2729 0.2672 0.9242 -0.5655 0.8217 -0.0705 -0.0232 -0.0213 0.0445 -3.111 -2.859 5.97 -1.11 -1.02 2.13 -1.038 -0.954 1.991 3 C 13 0.4588 0.058 0.8866 0.8868 0.0325 -0.461 -0.0556 0.9978 -0.0366 -0.0942 -0.0845 0.1787 6.819 6.113 -12.932 2.433 2.181 -4.615 2.275 2.039 -4.314 4 O 17 0.0722 0.1801 0.981 0.5744 0.7966 -0.1886 0.8154 -0.5771 0.0459 -0.0152 -0.0138 0.029 -2.038 -1.85 3.887 -0.727 -0.66 1.387 -0.68 -0.617 1.297 5 C 13 0.5603 0.8188 0.1251 -0.1036 -0.0806 0.9913 0.8218 -0.5684 0.0396 -0.0059 -0.005 0.0109 -0.796 -0.67 1.465 -0.284 -0.239 0.523 -0.265 -0.223 0.489 6 C 13 0.3818 0.8612 -0.3354 0.1012 0.3218 0.9414 0.9187 -0.3934 0.0357 -0.0037 -0.0032 0.0069 -0.499 -0.423 0.922 -0.178 -0.151 0.329 -0.166 -0.141 0.307 7 C 13 0.1838 0.9798 -0.0783 -0.0172 0.0829 0.9964 0.9828 -0.1818 0.032 -0.0043 -0.0037 0.008 -0.582 -0.496 1.078 -0.208 -0.177 0.385 -0.194 -0.165 0.36 8 C 13 0.0027 0.5572 0.8303 0.0192 0.8302 -0.5572 0.9998 -0.0175 0.0085 -0.0091 -0.0085 0.0175 -1.217 -1.137 2.354 -0.434 -0.406 0.84 -0.406 -0.379 0.785 9 C 13 -0.2259 0.9741 -0.009 -0.0938 -0.0126 0.9955 0.9696 0.2257 0.0942 -0.0127 -0.0036 0.0163 -0.49 -0.137 0.628 -0.175 -0.049 0.224 -0.163 -0.046 0.209 10 N 14 -0.4832 0.8752 -0.0226 -0.0185 0.0156 0.9997 0.8753 0.4835 0.0087 -0.0241 -0.016 0.0401 -3.235 -2.145 5.38 -1.154 -0.765 1.92 -1.079 -0.715 1.795 11 C 13 0.732 -0.6305 0.2582 -0.1754 0.1918 0.9656 0.6584 0.7521 -0.0298 -0.0166 -0.012 0.0286 -2.225 -1.609 3.834 -0.794 -0.574 1.368 -0.742 -0.537 1.279 12 C 13 -0.143 0.0461 0.9886 0.768 -0.6249 0.1403 0.6243 0.7793 0.0539 -0.0074 -0.0053 0.0128 -0.997 -0.714 1.711 -0.356 -0.255 0.611 -0.332 -0.238 0.571 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N208 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_31a_18_VAC/Mn_31a_18_VAC.com auto generated 0 6 Version=ES64L-G09RevE.01 State=6-A HF=-1474.2713291 S2=8.753026 S2-1=0. 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