Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 159 C1[X(C25H18MnN5O6)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 521.2354489999998 0 5 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;34,35,33,36,31,30,32,37,29,38;48,47,49,46,50,45;1;26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1,15.1,16.1,17.1,18.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:55MnO1C3O1C3C3C3C3C3C3C3C3C3C3C3O1O1NN2HHHHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s45s49;s46;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408755/Gau-44828.inp" -scrdir="/localscratch/408755/" chk=Mn_oct_desorbed_3_OOH_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_oct_desorbed_3_OOH/Mn_oct_desorbed_3 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 51 52 53 54 55 55 16 12 16 12 12 12 12 12 12 12 12 12 12 12 16 16 14 14 1 1 1 1 1 1 16 16 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 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 0 0 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 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= 23871 NPrTT= 133587 LenC2= 18973 LenP2D= 58565. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 667 RedAO= T EigKep= 3.82D-05 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 (5D, 7F) 20 21 22 23 24 25 28 39 40 41 42 43 44 51 52 53 54 55 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 15 30 31 32 33 34 35 36 37 46 47 48 49 50 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 16 17 26 27 6-31+g(d) 18 19 29 38 45 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 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 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 7 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 516 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 55 55 55 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 C25H18MnN5O6(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 0 0 0 0 0 521.2354489999998 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;34,35,33,36,31,30,32,37,29,38;48,47,49,46,50,45;1;26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1,15.1,16.1,17.1,18.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:55MnO1C3O1C3C3C3C3C3C3C3C3C3C3C3O1O1NN2HHHHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s45s49;s46;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1468636 0.0920941 0.0834303 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= 689 689 691 692 692 MxSgAt= 55 MxSgA2= 55. 1 open 1 1 1 -1792.66394640678 -1792.67242858774 -0.008482180963 -1792.66830744975 0.004121137997 -1792.67341380956 -0.005106359813 -1792.67363747667 -0.000223667113 -1792.67365036898 -0.000012892305 -1792.67365249082 -0.000002121839 -1792.67365392441 -0.000001433596 -1792.67365469157 -0.000000767152 -1792.67365508152 -0.000000389959 -1792.67365522125 -0.000000139723 -1792.67365523768 -0.000000016433 -1792.67365524198 -0.000000004299 -1792.67365524267 -0.000000000690 -1792.67365524286 -0.000000000194 -1792.67365524291 -0.000000000048 -1792.67365524294 -0.000000000033 -1792.67365524297 -0.000000000024 -1792.67365524 18 6.1421 1.732828592607e+03 -1.303234919513e+04 5.078369267527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1543297 IEndB= 1543297 NGot= 13421772800 MDV= 13420735700 LenX= 13420735700 LenY= 13420233728 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. 6.1421 alpha 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O V V V V V -0.284550 -0.282391 -0.276054 -0.273829 -0.265598 -0.255876 -0.252793 -0.249625 -0.243823 -0.128270 -0.092748 -0.082101 -0.069172 -0.058640 2.315525 2.187629 1.484652 2.290819 2.245212 1.602669 1.693635 3.073082 3.390376 4.994423 1.708417 1.656070 1.511373 1.694703 beta 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O V V V V V V V V V -0.274243 -0.267078 -0.258563 -0.255538 -0.251740 -0.102875 -0.087511 -0.076565 -0.068068 -0.065342 -0.056659 -0.054194 -0.044521 -0.036566 1.736196 2.260891 2.289518 1.806733 1.272199 2.486704 1.968549 3.355623 1.985979 4.014504 3.233031 3.402933 2.117500 2.981944 1.732828592607D+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 51 52 53 54 55 Mn O C O C C C C C C C C C C C O O N N H H H H H H O O 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 55 17 13 17 13 13 13 13 13 13 13 13 13 13 13 17 17 14 14 1 1 1 1 1 1 17 17 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 0.00002 0.00059 0.00081 0.00927 0.00091 0.00179 0.00017 0.00097 -0.00183 0.00098 -0.00102 0.00153 -0.00121 -0.00075 -0.00161 0.07332 0.00416 -0.00019 0.06939 0.00022 -0.00002 0.00019 0.00016 -0.00017 -0.00002 0.02687 -0.00679 0.00041 -0.02468 -0.00031 -0.00085 0.00095 -0.00064 0.00068 -0.00039 0.00069 -0.00131 -0.00493 0.00006 -0.00012 0.00004 -0.00007 0.00002 -0.00006 -0.00393 0.00078 -0.00106 0.00136 -0.00108 0.00035 -0.00024 -0.00006 -0.00022 0.00009 -0.00051 0.00437 -0.08951 0.22673 -1.40416 0.25616 0.50331 0.04875 0.27333 -0.51503 0.27605 -0.28642 0.43107 -0.34134 -0.20968 -0.45327 -11.11123 -0.62992 -0.01522 5.60543 0.25047 -0.02712 0.21611 0.17792 -0.19435 -0.02221 -4.07253 1.02865 0.46077 -1.99371 -0.08834 -0.24005 0.26730 -0.17984 0.19079 -0.10861 0.19356 -0.36691 -0.39815 0.06634 -0.13670 0.04070 -0.08177 0.02517 -0.06504 -0.31749 0.22040 -0.29902 0.38241 -0.30338 0.09945 -0.27243 -0.07178 -0.24632 0.10175 -0.57056 0.00156 -0.03194 0.08090 -0.50104 0.09140 0.17959 0.01740 0.09753 -0.18377 0.09850 -0.10220 0.15382 -0.12180 -0.07482 -0.16174 -3.96476 -0.22477 -0.00543 2.00016 0.08937 -0.00968 0.07711 0.06349 -0.06935 -0.00792 -1.45318 0.36705 0.16441 -0.71141 -0.03152 -0.08565 0.09538 -0.06417 0.06808 -0.03876 0.06907 -0.13092 -0.14207 0.02367 -0.04878 0.01452 -0.02918 0.00898 -0.02321 -0.11329 0.07865 -0.10670 0.13645 -0.10826 0.03549 -0.09721 -0.02561 -0.08789 0.03631 -0.20359 0.00146 -0.02986 0.07563 -0.46838 0.08545 0.16789 0.01626 0.09117 -0.17179 0.09208 -0.09554 0.14379 -0.11386 -0.06994 -0.15120 -3.70631 -0.21012 -0.00508 1.86977 0.08355 -0.00904 0.07209 0.05935 -0.06483 -0.00741 -1.35845 0.34312 0.15370 -0.66503 -0.02947 -0.08007 0.08916 -0.05999 0.06364 -0.03623 0.06457 -0.12239 -0.13281 0.02213 -0.04560 0.01358 -0.02728 0.00839 -0.02170 -0.10590 0.07352 -0.09974 0.12756 -0.10120 0.03317 -0.09087 -0.02394 -0.08216 0.03394 -0.19032 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 51 52 53 54 55 -0.074705 0.001047 -0.010074 -0.040893 -0.008664 -0.003784 -0.002064 -0.005521 -0.019210 -0.015556 -0.008598 0.001210 -0.007426 -0.010604 -0.014386 -0.077732 0.004398 -0.049785 -0.050605 -0.002013 -0.001482 -0.003520 -0.004131 -0.002517 -0.002917 0.312610 0.096780 -0.020275 0.064163 0.013986 0.008438 0.006352 0.005204 0.001017 0.004912 0.005635 0.012300 0.032257 -0.004478 0.003106 0.002702 0.002426 0.002683 0.006148 0.070076 0.019222 0.008914 0.005507 0.011304 0.025889 0.005191 0.004715 0.005226 0.006272 0.015338 0.985816 0.006547 0.022189 0.078313 0.013540 0.001681 -0.001809 -0.005679 -0.013397 -0.016430 -0.003900 -0.002335 0.004159 0.013282 0.029242 0.170134 0.011055 -0.014026 -0.029442 0.002864 -0.000965 -0.003809 -0.003448 -0.000498 0.003389 0.364179 0.085587 0.016229 -0.020575 -0.000250 0.001498 -0.006321 -0.000395 -0.003957 -0.001032 -0.004950 -0.005549 -0.026248 0.025192 0.001005 -0.000939 -0.001323 -0.001244 -0.002250 -0.033881 -0.006093 -0.005391 0.001813 -0.007621 -0.013072 -0.007787 -0.002142 -0.002080 -0.003964 -0.020475 -0.911111 -0.007595 -0.012115 -0.037421 -0.004876 0.002103 0.003873 0.011201 0.032607 0.031986 0.012499 0.001124 0.003268 -0.002678 -0.014857 -0.092402 -0.015453 0.063811 0.080047 -0.000851 0.002446 0.007329 0.007579 0.003015 -0.000473 -0.676789 -0.182368 0.004046 -0.043588 -0.013737 -0.009937 -0.000031 -0.004810 0.002940 -0.003880 -0.000685 -0.006751 -0.006009 -0.020713 -0.004111 -0.001763 -0.001103 -0.001439 -0.003898 -0.036196 -0.013129 -0.003523 -0.007320 -0.003684 -0.012817 0.002596 -0.002573 -0.003146 -0.002307 0.005137 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 51 52 53 54 55 0.330883 0.005003 0.011582 0.013584 0.017087 0.005524 0.001691 0.001543 0.000435 -0.002171 0.002729 -0.003498 0.005971 0.010422 0.027445 0.125024 0.006249 0.018133 0.037651 0.003524 0.001330 0.000367 0.000201 0.000835 0.003572 -0.248887 0.088870 0.021716 -0.018423 -0.026509 -0.008262 -0.004139 -0.001841 -0.000588 0.000383 0.001943 0.000420 0.014869 -0.027098 -0.006039 -0.001818 -0.000559 0.000622 0.003833 -0.032253 -0.014749 -0.006908 -0.001268 -0.003370 -0.004391 -0.016647 -0.004079 -0.002287 -0.001430 0.000194 0.252291 0.002688 0.002629 -0.001297 0.008240 0.005763 0.003621 0.005476 0.011567 0.000731 -0.001353 -0.003301 -0.002870 -0.010482 -0.007276 0.072703 -0.010557 -0.020211 0.072132 0.002290 0.002360 0.002730 -0.000294 -0.001612 -0.002375 -0.316209 -0.156209 -0.014363 0.008545 -0.000841 -0.000858 -0.000629 0.000475 -0.000248 0.000454 0.000392 0.003194 0.012228 -0.002515 -0.000402 0.000024 0.000121 0.000310 0.000991 0.002251 -0.017275 -0.003489 -0.000973 0.005238 0.020945 -0.023046 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N44 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_oct_desorbed_3_OOH/Mn_oct_desorbed_3_OOH.com auto generated 0 5 Version=ES64L-G09RevE.01 State=5-A HF=-1792.6736552 S2=6.14207 S2-1=0. S2A=6.000664 RMSD=6.228e-09 Dipole=-1.8641889,2.9448651,8.2523235 Quadrupole=49.4778854,-50.1797818,0.7018965,-34.9378096,5.8978937,-3.6835479 PG=C01 [X(C25H18Mn1N5O6)] 0 0.674373 0.088677 -0.808513 0 -1.181872 -4.228161 -0.448617 0 -0.395531 -3.255818 -0.28757 0 0.469423 -2.844156 -1.133569 0 -0.46462 -2.509523 1.033289 0 -1.077371 -3.096058 2.145595 0 -1.110124 -2.391762 3.347864 0 -0.530005 -1.126803 3.409064 0 0.065709 -0.604742 2.253785 0 0.721926 0.721835 2.221146 0 1.022622 1.467269 3.369459 0 1.665025 2.695892 3.236405 0 1.994242 3.163182 1.963431 0 1.664793 2.377022 0.86235 0 1.948681 2.806775 -0.558664 0 1.487805 2.023885 -1.466068 0 2.579866 3.870032 -0.763121 0 1.048555 1.184236 0.994981 0 0.089206 -1.283957 1.087162 0 -1.511246 -4.084385 2.056741 0 -1.580207 -2.819822 4.226699 0 -0.551007 -0.558779 4.330862 0 0.772962 1.087499 4.35211 0 1.90843 3.279739 4.117398 0 2.492461 4.112997 1.812122 0 0.544635 -0.253463 -2.650836 0 -0.415323 -1.265832 -2.959313 0 -0.093838 -2.027625 -2.378854 0 -1.35083 0.757139 -0.747937 0 -1.655749 2.074683 -0.909654 0 -2.959974 2.519779 -0.88595 0 -3.98596 1.576672 -0.691832 0 -5.368852 1.893381 -0.639991 0 -6.290164 0.887016 -0.448742 0 -5.878557 -0.467828 -0.303519 0 -4.546417 -0.809843 -0.349032 0 -3.574831 0.210497 -0.542683 0 -2.264894 -0.160362 -0.575149 0 -0.809629 2.731185 -1.063449 0 -3.18282 3.573235 -1.016366 0 -5.677618 2.927587 -0.752706 0 -7.34844 1.12382 -0.407829 0 -6.630205 -1.236126 -0.155287 0 -4.213492 -1.836521 -0.240047 0 2.729738 -0.559179 -0.78288 0 3.295109 -1.156417 0.286445 0 4.633297 -1.538763 0.298167 0 5.415326 -1.296951 -0.832951 0 4.827371 -0.680975 -1.939661 0 3.48284 -0.327057 -1.877484 0 2.653743 -1.331937 1.141789 0 5.044493 -2.017246 1.179635 0 6.461299 -1.584779 -0.85239 0 5.393391 -0.475141 -2.84099 0 2.980989 0.147013 -2.713255