Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 168 C1[X(C27H20FeN6O4)] UM06L Gen SP #p Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) guess=read 528.1716999999998 1 6 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;32,33,31,34,29,28,30,35,27,36;48,49,47,50,45,44,46,51,43,52;1;24,25/E:(14,15);;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;;/rA:58FeO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHOOHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;;s43;s44;s45;s46;s47;s48;s49;s46s50;s43s51;s44;s45;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418655/Gau-73348.inp" -scrdir="/localscratch/418655/" chk=Fe_3a1_19_OOH_HSbm06l.chk nprocshared=40 mem=100GB #p Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc 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/Fe_3a1_19_OOH/Fe_3a1_19_OOH.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 51 52 53 54 55 56 57 58 56 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 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 12 12 12 14 1 1 1 1 1 1 55.9349393 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 14.0030740 14.0030740 1.0078250 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 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 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 0 0 0 2 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 25878 NPrTT= 144121 LenC2= 19310 LenP2D= 58911. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 687 RedAO= T EigKep= 3.60D-05 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 (5D, 7F) 17 18 19 20 21 22 23 26 37 38 39 40 41 42 53 54 55 56 57 58 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 28 29 30 31 32 33 34 35 44 45 46 47 48 49 50 51 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 4 24 25 6-31+g(d) 15 16 27 36 43 52 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 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 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 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 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 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 7 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 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 7 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 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 6 No pseudopotential on this center. 52 7 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. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 536 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 58 58 58 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 C27H20FeN6O4(1+,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 0 0 0 0 0 0 0 0 528.1716999999998 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;32,33,31,34,29,28,30,35,27,36;48,49,47,50,45,44,46,51,43,52;1;24,25/E:(14,15);;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;;/rA:58FeO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHOOHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;;s43;s44;s45;s46;s47;s48;s49;s46s50;s43s51;s44;s45;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1439456 0.0695737 0.0615395 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= 683 683 683 686 686 MxSgAt= 58 MxSgA2= 58. 1 open 1 1 1 -1793.55014153241 -1793.55448712781 -0.004345595405 -1793.47925053744 0.075236590372 -1793.56826221414 -0.089011676692 -1793.56894343935 -0.000681225219 -1793.56931319355 -0.000369754195 -1793.56937391500 -0.000060721455 -1793.56937599325 -0.000002078245 -1793.56937677316 -0.000000779913 -1793.56937694918 -0.000000176022 -1793.56937696367 -0.000000014482 -1793.56937697602 -0.000000012351 -1793.56937698086 -0.000000004840 -1793.56937698178 -0.000000000926 -1793.56937698188 -0.000000000100 -1793.56937698190 -0.000000000022 -1793.56937698187 0.000000000033 -1793.56937698 17 8.7614 1.729481674319e+03 -1.296456771992e+04 5.033198003813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1634829 IEndB= 1634829 NGot= 13421772800 MDV= 13420674366 LenX= 13420674366 LenY= 13420142196 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. 8.7614 alpha 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O O O O O O V V V V V -0.268456 -0.265123 -0.259689 -0.245418 -0.242973 -0.236810 -0.232578 -0.230133 -0.221139 -0.203075 -0.122022 -0.114734 -0.107478 -0.093771 -0.073130 1.714862 1.426164 2.605960 2.216355 1.276394 1.247977 1.261256 3.326231 3.161811 3.844299 1.696948 1.694020 1.621092 1.606131 1.509583 beta 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O V V V V V V V V V V -0.242714 -0.240959 -0.236625 -0.232437 -0.211557 -0.174853 -0.170337 -0.149336 -0.127226 -0.119832 -0.112039 -0.103691 -0.101010 -0.091952 -0.072329 1.302569 2.351396 1.261416 1.268126 3.442338 6.345195 5.963052 5.744688 6.421901 1.860719 1.858519 1.854062 6.367601 1.698192 1.530370 1.729481674319D+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 56 57 58 Fe O C O C C C C C C C C C C N N H 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 C C C N H H H H H H 57 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 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 13 13 13 14 1 1 1 1 1 1 0.00001 0.00814 -0.00660 0.08147 -0.00209 0.00186 0.00053 0.00204 -0.00169 -0.00208 0.00200 0.00010 0.00375 0.00001 0.10384 0.09246 0.00047 0.00000 0.00059 0.00058 0.00007 0.00049 0.00164 0.13234 0.02300 0.00029 0.12844 0.00354 0.00219 -0.00066 0.00042 -0.00009 0.00012 -0.00032 0.00602 0.02501 0.00034 0.00055 0.00002 0.00001 0.00004 0.00005 0.12665 0.00351 0.00231 -0.00071 0.00037 -0.00008 0.00024 -0.00037 0.00608 0.01691 0.00038 0.00058 -0.00000 0.00001 0.00004 0.00003 0.00030 -0.98659 -1.48489 -9.87719 -0.47024 0.41808 0.11922 0.45935 -0.38091 -0.46688 0.44889 0.02184 0.84400 0.00279 6.71049 5.97468 0.42303 0.00146 0.52804 0.51739 0.06506 0.44129 1.47057 -16.04440 -2.78859 0.25675 8.30006 0.79548 0.49246 -0.14758 0.09338 -0.02011 0.02762 -0.07093 1.35316 1.61632 0.30772 0.49400 0.01639 0.01115 0.03778 0.04721 8.18429 0.78806 0.51988 -0.15982 0.08217 -0.01896 0.05416 -0.08271 1.36594 1.09288 0.34159 0.51788 -0.00085 0.00786 0.03794 0.02851 0.00011 -0.35204 -0.52984 -3.52443 -0.16779 0.14918 0.04254 0.16391 -0.13592 -0.16659 0.16017 0.00779 0.30116 0.00100 2.39447 2.13192 0.15095 0.00052 0.18842 0.18462 0.02321 0.15746 0.52474 -5.72504 -0.99504 0.09161 2.96167 0.28385 0.17572 -0.05266 0.03332 -0.00718 0.00985 -0.02531 0.48284 0.57674 0.10980 0.17627 0.00585 0.00398 0.01348 0.01685 2.92036 0.28120 0.18551 -0.05703 0.02932 -0.00676 0.01933 -0.02951 0.48740 0.38997 0.12189 0.18479 -0.00030 0.00280 0.01354 0.01017 0.00010 -0.32909 -0.49530 -3.29468 -0.15686 0.13946 0.03977 0.15322 -0.12706 -0.15573 0.14973 0.00728 0.28153 0.00093 2.23838 1.99294 0.14111 0.00049 0.17614 0.17258 0.02170 0.14720 0.49053 -5.35184 -0.93017 0.08564 2.76860 0.26534 0.16427 -0.04923 0.03115 -0.00671 0.00921 -0.02366 0.45137 0.53915 0.10264 0.16478 0.00547 0.00372 0.01260 0.01575 2.72998 0.26287 0.17341 -0.05331 0.02741 -0.00632 0.01807 -0.02759 0.45563 0.36454 0.11394 0.17275 -0.00028 0.00262 0.01266 0.00951 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 56 57 58 -0.049456 0.005036 -0.041823 -0.152753 -0.029556 -0.009991 -0.005714 -0.009022 -0.029402 -0.028747 -0.009797 -0.004986 -0.011048 -0.028081 -0.116051 -0.110461 -0.005606 -0.003392 -0.005112 -0.005194 -0.003302 -0.005265 -0.022834 0.093158 -0.001644 0.016973 0.228636 0.028719 0.017049 0.012311 0.005398 0.004082 0.004335 0.007168 0.025794 0.063231 0.010166 0.006398 0.003915 0.002516 0.002436 0.004891 0.245396 0.033045 0.018077 0.012275 0.005369 0.003916 0.003580 0.006392 0.023713 0.058816 0.014191 0.007164 0.004058 0.002457 0.002085 0.003436 -0.052525 -0.034365 -0.014336 0.073712 -0.010424 -0.003433 0.002015 0.009348 0.039516 0.044192 0.018870 0.008514 0.011458 0.009449 0.200717 0.041549 -0.003357 0.001060 0.007411 0.009649 0.005042 0.001693 -0.007495 -0.383429 -0.090264 0.009741 -0.129575 -0.004429 -0.008262 -0.004344 -0.003096 -0.001633 -0.001509 -0.001418 -0.012321 -0.029224 0.004875 -0.002236 -0.001938 -0.001150 -0.000583 0.000534 -0.137936 -0.004436 -0.009015 -0.004699 -0.003091 -0.001548 -0.001490 -0.000320 -0.012028 -0.019963 0.004390 -0.002414 -0.001983 -0.001098 -0.000328 0.001469 0.101981 0.029329 0.056159 0.079040 0.039980 0.013424 0.003699 -0.000326 -0.010114 -0.015446 -0.009073 -0.003528 -0.000410 0.018632 -0.084666 0.068912 0.008963 0.002331 -0.002300 -0.004456 -0.001740 0.003572 0.030329 0.290271 0.091908 -0.026714 -0.099061 -0.024291 -0.008787 -0.007967 -0.002302 -0.002449 -0.002826 -0.005750 -0.013473 -0.034007 -0.015040 -0.004163 -0.001978 -0.001366 -0.001853 -0.005425 -0.107459 -0.028609 -0.009062 -0.007576 -0.002277 -0.002368 -0.002090 -0.006072 -0.011684 -0.038853 -0.018581 -0.004750 -0.002075 -0.001359 -0.001758 -0.004904 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 56 57 58 0.313743 0.001331 0.003148 -0.015407 0.000263 0.000863 0.001685 0.001821 0.003558 0.002325 0.000543 -0.000468 -0.001120 -0.000425 -0.001434 0.020517 0.000391 0.000563 0.000866 0.000421 -0.000075 -0.000386 -0.001409 -0.553360 -0.040277 0.033733 -0.015316 -0.026647 -0.005168 -0.000353 0.000450 0.001305 0.002866 0.006134 0.008649 0.018885 -0.023735 -0.004678 -0.000495 0.000826 0.002313 0.007716 -0.000144 0.028294 0.004547 -0.000446 -0.000661 -0.001443 -0.003071 -0.006472 -0.009744 -0.025468 0.026100 0.004803 0.000367 -0.000908 -0.002355 -0.007362 -0.166268 0.002534 0.007670 -0.006848 0.006603 0.001886 0.000866 0.001321 0.002778 0.000794 -0.000230 -0.000045 0.000631 0.002813 -0.002254 0.020535 0.001220 0.000603 0.000420 0.000062 0.000033 0.000539 0.003223 0.471915 0.279024 -0.007330 -0.039976 -0.013970 -0.003290 -0.001823 -0.000762 -0.000335 0.000111 0.000228 -0.001891 -0.008671 -0.009110 -0.002379 -0.000729 -0.000151 0.000205 0.000775 -0.012413 -0.005332 -0.001952 -0.000090 0.000098 0.000187 0.000362 0.000903 0.001709 0.002529 -0.006173 -0.001192 -0.000176 0.000107 0.000380 0.001304 -0.318673 0.030044 0.000790 -0.360334 0.017871 0.012215 0.008634 0.013323 0.017796 0.005289 -0.005075 -0.006176 -0.015504 -0.034217 -0.145459 0.187524 0.004068 0.004908 0.005171 0.000568 -0.003458 -0.006997 -0.023214 0.034246 0.019935 0.021454 -0.005460 0.010804 0.000797 0.000694 -0.000278 0.000217 0.000098 0.000402 -0.000211 0.006373 0.008617 0.001194 0.000095 -0.000007 0.000146 0.000951 0.006406 -0.003498 -0.000031 -0.000368 0.000171 -0.000254 0.000011 -0.000757 0.000219 -0.003534 -0.005474 -0.000541 -0.000021 -0.000032 -0.000234 -0.001056 -0.5463 0.7773 0.3119 0.6743 0.1872 0.7144 -0.4969 -0.6006 0.6264 -0.4009 -0.1385 0.5394 -6.941 -2.398 9.339 -2.477 -0.856 3.332 -2.315 -0.8 3.115 1 Fe 57 -0.0059 0.9294 -0.369 0.9969 -0.0233 -0.0745 0.0779 0.3683 0.9264 -0.0463 0.0048 0.0415 3.35 -0.348 -3.002 1.195 -0.124 -1.071 1.118 -0.116 -1.001 2 O 17 0.9913 -0.1077 -0.076 0.1063 0.9941 -0.0228 0.078 0.0145 0.9968 -0.0428 -0.014 0.0568 -5.737 -1.881 7.618 -2.047 -0.671 2.718 -1.914 -0.627 2.541 3 C 13 0.1176 0.7055 0.6989 0.993 -0.0764 -0.0901 0.0102 -0.7046 0.7095 -0.2858 -0.1509 0.4368 20.683 10.922 -31.605 7.38 3.897 -11.278 6.899 3.643 -10.542 4 O 17 0.989 0.0913 -0.1161 -0.1216 0.9495 -0.2893 0.0838 0.3002 0.9502 -0.0303 -0.0159 0.0462 -4.067 -2.134 6.201 -1.451 -0.761 2.213 -1.357 -0.712 2.068 5 C 13 0.9435 0.2574 -0.2087 -0.3241 0.8479 -0.4195 0.0689 0.4635 0.8834 -0.0102 -0.0098 0.02 -1.365 -1.316 2.681 -0.487 -0.47 0.957 -0.455 -0.439 0.894 6 C 13 0.7237 -0.5562 0.4086 0.6827 0.4899 -0.5422 0.1014 0.6713 0.7342 -0.0065 -0.0052 0.0117 -0.875 -0.697 1.572 -0.312 -0.249 0.561 -0.292 -0.232 0.524 7 C 13 -0.0795 -0.5669 0.8199 0.9936 -0.1114 0.0193 0.0804 0.8162 0.5721 -0.0097 -0.0092 0.0189 -1.297 -1.235 2.532 -0.463 -0.441 0.903 -0.433 -0.412 0.844 8 C 13 0.9923 -0.0195 -0.1223 0.1102 -0.3115 0.9438 0.0565 0.95 0.307 -0.0298 -0.0157 0.0455 -4.001 -2.102 6.103 -1.428 -0.75 2.178 -1.335 -0.701 2.036 9 C 13 0.9984 -0.0283 -0.0479 0.0452 -0.0893 0.995 0.0325 0.9956 0.0879 -0.0289 -0.0159 0.0447 -3.871 -2.132 6.003 -1.381 -0.761 2.142 -1.291 -0.711 2.002 10 C 13 0.4928 0.1415 0.8586 0.8699 -0.1021 -0.4825 0.0194 0.9847 -0.1734 -0.01 -0.0097 0.0198 -1.347 -1.306 2.654 -0.481 -0.466 0.947 -0.449 -0.436 0.885 11 C 13 0.186 0.3859 0.9036 0.9822 -0.049 -0.1813 -0.0257 0.9213 -0.3881 -0.0062 -0.005 0.0111 -0.828 -0.665 1.493 -0.296 -0.237 0.533 -0.276 -0.222 0.498 12 C 13 0.738 0.4055 0.5394 0.6737 -0.3971 -0.6232 -0.0385 0.8233 -0.5663 -0.0112 -0.011 0.0222 -1.503 -1.472 2.976 -0.536 -0.525 1.062 -0.501 -0.491 0.993 13 C 13 0.9815 -0.122 -0.1473 0.1887 0.7435 0.6416 0.0312 -0.6576 0.7528 -0.0285 -0.0202 0.0486 -3.818 -2.709 6.527 -1.362 -0.967 2.329 -1.273 -0.904 2.177 14 C 13 0.0877 0.3857 0.9184 0.9961 -0.0329 -0.0813 -0.0012 0.922 -0.3871 -0.146 -0.1158 0.2618 -5.63 -4.467 10.097 -2.009 -1.594 3.603 -1.878 -1.49 3.368 15 N 14 -0.0518 0.7341 -0.6771 0.9954 -0.0172 -0.0947 0.0812 0.6788 0.7298 -0.1328 -0.1128 0.2456 -5.124 -4.349 9.473 -1.828 -1.552 3.38 -1.709 -1.451 3.16 16 N 14 0.9965 -0.0433 -0.0709 0.021 0.957 -0.2894 0.0803 0.2869 0.9546 -0.0057 -0.0046 0.0103 -3.047 -2.443 5.489 -1.087 -0.872 1.959 -1.016 -0.815 1.831 17 H 1 0.9901 -0.1396 0.0151 0.1145 0.7399 -0.6629 0.0813 0.6581 0.7485 -0.0035 -0.0033 0.0067 -1.847 -1.734 3.581 -0.659 -0.619 1.278 -0.616 -0.578 1.195 18 H 1 0.9958 -0.0336 -0.085 0.0645 -0.4003 0.9141 0.0648 0.9158 0.3965 -0.0052 -0.0045 0.0097 -2.762 -2.419 5.182 -0.986 -0.863 1.849 -0.921 -0.807 1.728 19 H 1 0.9977 -0.0258 -0.0629 0.0618 -0.0419 0.9972 0.0284 0.9988 0.0402 -0.0052 -0.0045 0.0097 -2.779 -2.388 5.167 -0.992 -0.852 1.844 -0.927 -0.797 1.723 20 H 1 0.9999 0.0021 -0.0167 0.0146 0.3873 0.9218 -0.0084 0.922 -0.3872 -0.0033 -0.0032 0.0065 -1.762 -1.703 3.465 -0.629 -0.608 1.237 -0.588 -0.568 1.156 21 H 1 0.9964 -0.026 -0.081 0.0729 0.7529 0.6541 0.044 -0.6576 0.7521 -0.0053 -0.0044 0.0097 -2.827 -2.36 5.187 -1.009 -0.842 1.851 -0.943 -0.787 1.73 22 H 1 0.9982 0.0012 -0.0598 0.0245 0.9036 0.4278 0.0545 -0.4285 0.9019 -0.023 -0.0185 0.0416 -12.287 -9.883 22.17 -4.384 -3.526 7.911 -4.098 -3.297 7.395 23 H 1 0.5936 0.757 -0.2733 -0.4051 0.5744 0.7113 0.6954 -0.3115 0.6476 -0.8297 0.0492 0.7805 60.039 -3.559 -56.48 21.423 -1.27 -20.153 20.027 -1.187 -18.84 24 O 17 0.7394 0.2642 -0.6193 -0.1851 0.9641 0.1902 0.6473 -0.026 0.7618 -0.2497 -0.0786 0.3283 18.071 5.687 -23.758 6.448 2.029 -8.477 6.028 1.897 -7.925 25 O 17 0.3762 -0.5281 0.7613 -0.5937 0.4934 0.6356 0.7113 0.6911 0.1279 -0.0452 -0.0032 0.0484 -24.126 -1.714 25.84 -8.609 -0.612 9.22 -8.048 -0.572 8.619 26 H 1 0.068 0.9677 0.2428 0.1049 -0.2489 0.9628 0.9922 -0.04 -0.1184 -0.132 -0.102 0.234 -5.092 -3.934 9.026 -1.817 -1.404 3.221 -1.698 -1.312 3.011 27 N 14 0.0755 -0.3294 0.9412 0.5296 0.813 0.2421 0.8449 -0.4802 -0.2358 -0.0292 -0.0186 0.0478 -3.917 -2.492 6.409 -1.398 -0.889 2.287 -1.307 -0.831 2.138 28 C 13 0.0769 0.7849 -0.6148 0.2145 0.5892 0.779 0.9737 -0.1918 -0.1231 -0.0094 -0.0091 0.0185 -1.26 -1.22 2.48 -0.45 -0.435 0.885 -0.42 -0.407 0.827 29 C 13 0.0843 -0.1674 0.9823 0.0392 0.9856 0.1646 0.9957 -0.0246 -0.0896 -0.0082 -0.0042 0.0125 -1.106 -0.569 1.675 -0.395 -0.203 0.598 -0.369 -0.19 0.559 30 C 13 -0.0255 0.9599 0.2791 0.1105 -0.2748 0.9551 0.9936 0.0552 -0.0991 -0.0032 -0.0023 0.0055 -0.428 -0.31 0.738 -0.153 -0.111 0.263 -0.143 -0.103 0.246 31 C 13 0.1197 -0.3755 0.9191 -0.1781 0.9026 0.392 0.9767 0.2106 -0.0412 -0.0026 -0.0018 0.0044 -0.346 -0.241 0.587 -0.124 -0.086 0.21 -0.116 -0.08 0.196 32 C 13 0.0932 -0.2703 0.9582 -0.367 0.8854 0.2855 0.9256 0.3782 0.0167 -0.0028 -0.0027 0.0055 -0.382 -0.358 0.739 -0.136 -0.128 0.264 -0.127 -0.119 0.247 33 C 13 0.0739 -0.1928 0.9784 -0.4567 0.8656 0.2051 0.8865 0.4621 0.024 -0.0058 -0.0046 0.0104 -0.78 -0.612 1.392 -0.278 -0.218 0.497 -0.26 -0.204 0.464 34 C 13 -0.2154 0.938 -0.2716 -0.0143 0.2751 0.9613 0.9764 0.211 -0.0459 -0.0142 -0.0135 0.0278 -1.912 -1.812 3.724 -0.682 -0.647 1.329 -0.638 -0.605 1.242 35 C 13 0.1779 -0.6486 0.7401 -0.0914 0.7379 0.6687 0.9798 0.1866 -0.072 -0.0417 -0.0258 0.0675 -1.607 -0.995 2.602 -0.574 -0.355 0.928 -0.536 -0.332 0.868 36 N 14 0.0633 -0.2906 0.9548 0.6896 0.7043 0.1686 0.7214 -0.6477 -0.245 -0.0183 -0.0163 0.0346 -9.746 -8.698 18.445 -3.478 -3.104 6.581 -3.251 -2.901 6.152 37 H 1 0.0584 -0.3384 0.9392 0.4381 0.8541 0.2805 0.897 -0.3951 -0.1982 -0.0047 -0.0042 0.009 -2.529 -2.264 4.793 -0.903 -0.808 1.71 -0.844 -0.755 1.599 38 H 1 0.0877 -0.3251 0.9416 0.1183 0.9419 0.3142 0.9891 -0.0838 -0.121 -0.0021 -0.002 0.004 -1.109 -1.05 2.159 -0.396 -0.375 0.77 -0.37 -0.35 0.72 39 H 1 0.1187 -0.3928 0.9119 -0.1769 0.8954 0.4087 0.9771 0.2098 -0.0368 -0.0014 -0.0013 0.0027 -0.738 -0.703 1.44 -0.263 -0.251 0.514 -0.246 -0.234 0.48 40 H 1 0.2225 -0.4902 0.8427 -0.423 0.7302 0.5365 0.8784 0.4759 0.0449 -0.0019 -0.0018 0.0037 -1.005 -0.969 1.974 -0.359 -0.346 0.704 -0.335 -0.323 0.658 41 H 1 0.3005 -0.495 0.8152 -0.5277 0.6257 0.5745 0.7945 0.6029 0.0732 -0.0057 -0.0051 0.0108 -3.05 -2.722 5.772 -1.088 -0.971 2.06 -1.017 -0.908 1.925 42 H 1 -0.0061 0.9798 -0.1999 0.0346 0.2 0.9792 0.9994 -0.001 -0.0351 -0.1392 -0.1066 0.2458 -5.37 -4.111 9.481 -1.916 -1.467 3.383 -1.791 -1.371 3.163 43 N 14 0.0444 0.09 0.995 -0.4772 0.8769 -0.058 0.8777 0.4722 -0.0818 -0.0292 -0.0196 0.0488 -3.913 -2.63 6.544 -1.396 -0.939 2.335 -1.305 -0.877 2.183 44 C 13 -0.1743 0.907 -0.3835 0.001 0.3896 0.921 0.9847 0.1602 -0.0688 -0.0099 -0.0091 0.019 -1.325 -1.218 2.543 -0.473 -0.435 0.907 -0.442 -0.406 0.848 45 C 13 0.0073 0.1258 0.992 0.0254 0.9917 -0.1259 0.9996 -0.0262 -0.0041 -0.0076 -0.0047 0.0123 -1.023 -0.626 1.649 -0.365 -0.223 0.588 -0.341 -0.209 0.55 46 C 13 0.0778 0.9779 -0.1941 0.0043 0.1943 0.9809 0.997 -0.0772 0.0109 -0.0032 -0.0022 0.0054 -0.426 -0.301 0.727 -0.152 -0.107 0.26 -0.142 -0.1 0.243 47 C 13 0.0506 0.3448 0.9373 0.2391 0.9071 -0.3465 0.9697 -0.2416 0.0365 -0.0025 -0.0018 0.0043 -0.329 -0.246 0.575 -0.117 -0.088 0.205 -0.11 -0.082 0.192 48 C 13 0.4256 0.8855 -0.1864 0.0392 0.1878 0.9814 0.9041 -0.425 0.0453 -0.003 -0.0021 0.005 -0.398 -0.278 0.677 -0.142 -0.099 0.241 -0.133 -0.093 0.226 49 C 13 -0.012 0.1153 0.9933 0.5235 0.847 -0.092 0.8519 -0.5189 0.0705 -0.0062 -0.0042 0.0104 -0.828 -0.569 1.397 -0.295 -0.203 0.498 -0.276 -0.19 0.466 50 C 13 0.2494 0.9446 -0.2133 0.0127 0.2171 0.9761 0.9683 -0.2462 0.0422 -0.0147 -0.0116 0.0263 -1.966 -1.558 3.524 -0.702 -0.556 1.258 -0.656 -0.52 1.176 51 C 13 0.0309 0.2162 0.9759 0.284 0.9342 -0.2159 0.9583 -0.2838 0.0325 -0.0396 -0.0269 0.0664 -1.526 -1.037 2.563 -0.544 -0.37 0.914 -0.509 -0.346 0.855 52 N 14 0.0457 0.1731 0.9838 -0.6474 0.7552 -0.1029 0.7608 0.6322 -0.1466 -0.0198 -0.0172 0.0371 -10.581 -9.197 19.778 -3.775 -3.282 7.057 -3.529 -3.068 6.597 53 H 1 0.0506 0.1193 0.9916 -0.3898 0.9164 -0.0903 0.9195 0.382 -0.0929 -0.0049 -0.0044 0.0093 -2.602 -2.35 4.951 -0.928 -0.838 1.767 -0.868 -0.784 1.652 54 H 1 0.0207 0.1307 0.9912 -0.0637 0.9896 -0.1292 0.9978 0.0604 -0.0288 -0.0021 -0.002 0.0041 -1.11 -1.069 2.18 -0.396 -0.382 0.778 -0.37 -0.357 0.727 55 H 1 0.0019 0.1251 0.9921 0.2356 0.9642 -0.122 0.9718 -0.234 0.0276 -0.0014 -0.0013 0.0027 -0.727 -0.702 1.429 -0.259 -0.251 0.51 -0.242 -0.234 0.477 56 H 1 -0.0405 0.0936 0.9948 0.5249 0.8492 -0.0585 0.8502 -0.5198 0.0835 -0.0018 -0.0018 0.0036 -0.958 -0.943 1.901 -0.342 -0.336 0.678 -0.319 -0.315 0.634 57 H 1 PT9815.800S Tue Oct 8 17:51:24 2019 -19.04100 -19.03473 -18.99280 -18.97523 -14.27486 -14.26723 -14.26167 -14.24861 -14.23803 -14.23256 -10.18847 -10.13787 -10.13598 -10.12908 -10.12800 -10.12197 -10.12187 -10.12025 -10.11611 -10.10781 -10.10346 -10.10260 -10.09884 -10.09779 -10.09684 -10.09554 -10.09276 -10.09195 -10.08787 -10.08594 -10.08528 -10.08408 -10.08315 -10.08297 -10.08131 -10.07987 -10.07982 -3.66196 -2.43775 -2.42468 -2.41525 -1.07556 -1.04559 -1.02299 -1.01236 -0.96696 -0.95894 -0.93439 -0.85353 -0.84728 -0.82656 -0.81686 -0.81096 -0.79491 -0.78912 -0.78737 -0.77281 -0.76731 -0.73668 -0.73231 -0.72745 -0.65828 -0.65272 -0.64857 -0.64294 -0.63569 -0.62838 -0.61323 -0.59289 -0.59119 -0.58490 -0.54881 -0.52722 -0.52033 -0.51173 -0.50715 -0.50168 -0.49828 -0.48832 -0.48347 -0.48287 -0.48100 -0.46364 -0.45513 -0.44753 -0.44591 -0.44355 -0.43871 -0.43146 -0.42494 -0.42160 -0.41756 -0.41529 -0.41508 -0.41371 -0.41331 -0.41057 -0.40632 -0.40306 -0.39551 -0.39471 -0.39151 -0.38972 -0.38724 -0.37645 -0.36955 -0.36597 -0.36335 -0.36059 -0.35591 -0.35258 -0.34754 -0.34714 -0.34427 -0.34047 -0.33833 -0.33582 -0.32251 -0.31575 -0.31074 -0.30514 -0.29769 -0.29144 -0.28729 -0.28621 -0.28032 -0.27443 -0.27195 -0.26846 -0.26512 -0.25969 -0.24542 -0.24297 -0.23681 -0.23258 -0.23013 -0.22114 -0.20308 -0.12202 -0.11473 -0.10748 -0.09377 -0.07313 -0.07040 -0.06788 -0.03198 -0.03017 -0.02623 -0.00448 0.01427 0.02070 0.02158 0.02269 0.02672 0.02887 0.03154 0.08220 0.08545 0.08702 0.09121 0.09507 0.09795 0.10504 0.10861 0.11008 0.11243 0.11747 0.12449 0.12557 0.12760 0.13063 0.13203 0.13779 0.13857 0.13932 0.14351 0.14545 0.14963 0.15122 0.15627 0.15810 0.16107 0.16272 0.16690 0.16966 0.17109 0.17395 0.17762 0.18478 0.18991 0.19047 0.19293 0.19384 0.19758 0.20041 0.20490 0.20605 0.21027 0.21223 0.21484 0.21923 0.22642 0.22889 0.23482 0.23750 0.23913 0.24210 0.24495 0.24957 0.25239 0.25627 0.25771 0.26232 0.26388 0.26684 0.27364 0.27611 0.27680 0.28055 0.28263 0.28355 0.28566 0.29233 0.29610 0.30116 0.30262 0.30802 0.31048 0.31668 0.32397 0.32661 0.32884 0.33386 0.33654 0.34502 0.35070 0.35595 0.36516 0.37220 0.37779 0.38319 0.38491 0.39156 0.40341 0.40951 0.42150 0.42695 0.43979 0.44331 0.45175 0.45904 0.46328 0.47087 0.47811 0.48705 0.49339 0.50482 0.52235 0.52600 0.52728 0.53086 0.53411 0.54017 0.54280 0.54962 0.56091 0.56313 0.56912 0.57454 0.57924 0.58287 0.58973 0.59248 0.59450 0.59623 0.59838 0.60016 0.60550 0.61379 0.61589 0.61968 0.62257 0.62801 0.63042 0.63549 0.63684 0.63947 0.65238 0.65757 0.66686 0.67113 0.67745 0.68272 0.68340 0.69115 0.69779 0.70708 0.71316 0.71810 0.72461 0.73208 0.74386 0.74586 0.75545 0.76856 0.77219 0.77669 0.77780 0.78449 0.78494 0.79150 0.79376 0.79636 0.79882 0.80118 0.80201 0.80585 0.80760 0.81092 0.81176 0.81678 0.81927 0.82171 0.83314 0.83515 0.84308 0.84775 0.85006 0.85548 0.85824 0.86101 0.86545 0.86903 0.87460 0.88533 0.89607 0.90917 0.91376 0.92253 0.93401 0.94597 0.94849 0.95024 0.95619 0.96334 0.96586 0.96893 0.97943 0.98720 0.99031 1.00450 1.01022 1.01413 1.02268 1.02843 1.02999 1.03437 1.03723 1.04372 1.04777 1.06309 1.06681 1.07489 1.08625 1.08934 1.10049 1.10236 1.10884 1.11950 1.12658 1.13037 1.13605 1.13709 1.14652 1.14882 1.15528 1.15861 1.16149 1.17365 1.17789 1.18104 1.18944 1.19114 1.19456 1.19541 1.20327 1.20619 1.20936 1.21231 1.21729 1.21965 1.22858 1.23733 1.24279 1.25122 1.25365 1.25493 1.26018 1.26917 1.27295 1.27741 1.27995 1.28484 1.28949 1.29353 1.29754 1.30321 1.30934 1.31230 1.31631 1.31818 1.32095 1.32986 1.33766 1.34069 1.34161 1.35129 1.35235 1.35558 1.35621 1.35871 1.36089 1.36825 1.37331 1.38051 1.38370 1.39429 1.40002 1.40887 1.41407 1.42246 1.42656 1.43760 1.44357 1.45429 1.45567 1.46205 1.46817 1.47481 1.48477 1.49524 1.50370 1.51644 1.52657 1.54759 1.56275 1.56329 1.57628 1.58270 1.61770 1.63750 1.65646 1.67285 1.67873 1.70022 1.70135 1.70475 1.71385 1.71843 1.72205 1.72800 1.73299 1.73713 1.74637 1.75159 1.75444 1.75915 1.76860 1.77458 1.78092 1.78357 1.78429 1.79073 1.80045 1.80304 1.80974 1.81214 1.82150 1.83010 1.83738 1.84482 1.85306 1.85768 1.85968 1.86402 1.86869 1.87365 1.87612 1.87963 1.88196 1.88872 1.90654 1.91198 1.91624 1.92051 1.92464 1.92855 1.93435 1.93859 1.94034 1.94264 1.94492 1.94618 1.94932 1.95474 1.96158 1.97510 1.97814 1.98183 1.98376 1.99050 1.99406 2.00206 2.00746 2.01231 2.03507 2.04117 2.04695 2.06243 2.06419 2.07571 2.10242 2.11754 2.12823 2.13801 2.14953 2.15893 2.16221 2.16529 2.16945 2.17298 2.17928 2.18846 2.20253 2.23963 2.24112 2.24407 2.24793 2.25159 2.25750 2.27122 2.27679 2.28471 2.29165 2.29312 2.29540 2.29761 2.30013 2.30417 2.31196 2.32597 2.33320 2.33995 2.34932 2.35080 2.35676 2.36014 2.36333 2.37424 2.37830 2.38424 2.39303 2.39425 2.39642 2.40151 2.40400 2.43143 2.43374 2.44560 2.45112 2.45274 2.45630 2.45706 2.46459 2.46685 2.46995 2.47346 2.47836 2.49213 2.49621 2.50227 2.50557 2.50817 2.51471 2.52282 2.52663 2.54131 2.55717 2.56100 2.56270 2.58524 2.58780 2.59063 2.59237 2.59709 2.60905 2.61028 2.61115 2.63195 2.63379 2.64623 2.65647 2.65843 2.66069 2.66431 2.67827 2.68139 2.71324 2.72067 2.72247 2.72528 2.73478 2.74073 2.74645 2.75419 2.75481 2.75806 2.75859 2.77411 2.77898 2.78005 2.78914 2.80166 2.80997 2.81660 2.84872 2.85449 2.87017 2.89812 2.92669 2.93340 2.95763 2.97140 2.99452 3.01309 3.05464 3.06003 3.07058 3.08656 3.09268 3.10231 3.11927 3.13172 3.17032 3.18226 3.18618 3.18970 3.22612 3.23098 3.26238 3.26672 3.27074 3.28259 3.29419 3.29547 3.30170 3.30402 3.30516 3.34148 3.34447 3.35333 3.36172 3.38250 3.38859 3.39548 3.43509 3.45004 3.45834 3.46657 3.52047 3.52352 3.52654 3.70189 3.76034 3.77034 3.81247 3.87961 3.88255 3.89516 5.76671 5.76868 5.77667 5.78922 5.79240 5.79732 5.82379 26.38488 -19.03756 -19.02310 -18.98851 -18.97448 -14.27251 -14.26479 -14.26142 -14.24848 -14.23563 -14.23052 -10.18855 -10.13781 -10.13594 -10.12889 -10.12798 -10.12193 -10.12177 -10.12005 -10.11599 -10.10783 -10.10338 -10.10262 -10.09882 -10.09770 -10.09684 -10.09548 -10.09269 -10.09188 -10.08774 -10.08595 -10.08528 -10.08409 -10.08314 -10.08297 -10.08130 -10.07985 -10.07983 -3.39405 -2.18162 -2.17985 -2.17747 -1.06284 -1.04035 -1.02081 -1.01022 -0.96287 -0.95428 -0.93115 -0.85287 -0.84666 -0.81909 -0.81019 -0.80509 -0.79410 -0.78837 -0.78649 -0.77218 -0.76660 -0.73603 -0.73202 -0.72717 -0.65742 -0.65179 -0.64762 -0.64200 -0.63469 -0.62741 -0.61219 -0.59146 -0.59091 -0.58468 -0.54686 -0.52617 -0.51926 -0.50775 -0.50571 -0.50132 -0.49348 -0.48615 -0.48153 -0.47879 -0.47501 -0.45903 -0.45378 -0.44619 -0.44343 -0.44124 -0.43474 -0.42916 -0.42322 -0.41882 -0.41701 -0.41480 -0.41209 -0.41039 -0.40913 -0.40284 -0.40101 -0.39788 -0.39109 -0.38835 -0.38684 -0.37452 -0.36798 -0.36275 -0.36139 -0.35616 -0.35299 -0.35049 -0.34839 -0.34065 -0.33591 -0.32270 -0.31458 -0.31139 -0.31021 -0.30507 -0.29767 -0.29472 -0.28831 -0.28694 -0.28011 -0.27708 -0.27356 -0.26729 -0.26502 -0.24952 -0.24820 -0.24271 -0.24096 -0.23663 -0.23244 -0.21156 -0.17485 -0.17034 -0.14934 -0.12723 -0.11983 -0.11204 -0.10369 -0.10101 -0.09195 -0.07233 -0.06861 -0.06698 -0.03158 -0.02975 -0.02597 0.00773 0.01619 0.02206 0.02287 0.02565 0.02781 0.03134 0.03400 0.08365 0.08716 0.08840 0.09152 0.09546 0.09878 0.10600 0.10952 0.11304 0.11499 0.12094 0.12639 0.12774 0.12878 0.13206 0.13398 0.13835 0.13963 0.14047 0.14395 0.14748 0.15108 0.15238 0.15692 0.15909 0.16220 0.16535 0.16766 0.17130 0.17211 0.17448 0.17858 0.18547 0.19104 0.19129 0.19389 0.19553 0.19929 0.20295 0.20678 0.20866 0.21157 0.21321 0.21661 0.22427 0.22827 0.23169 0.23641 0.24095 0.24284 0.24526 0.24860 0.25199 0.25536 0.25836 0.26094 0.26508 0.26908 0.27102 0.27486 0.27755 0.27885 0.28182 0.28338 0.28563 0.28708 0.29461 0.29906 0.30248 0.30578 0.31042 0.31251 0.31843 0.32508 0.32776 0.33057 0.33547 0.33791 0.34657 0.35433 0.35850 0.36952 0.37563 0.37848 0.38506 0.38626 0.39428 0.40518 0.41158 0.42252 0.43070 0.44022 0.44432 0.45287 0.46032 0.46427 0.47197 0.48036 0.48878 0.49492 0.50678 0.52307 0.52649 0.52868 0.53160 0.53553 0.54171 0.54418 0.55034 0.56157 0.56365 0.57042 0.57530 0.58017 0.58331 0.59209 0.59479 0.59577 0.59766 0.59950 0.60567 0.60825 0.61556 0.61628 0.61992 0.62538 0.63109 0.63189 0.63630 0.63944 0.64125 0.65661 0.65899 0.66861 0.67329 0.67819 0.68459 0.68541 0.69204 0.69966 0.70831 0.71451 0.71937 0.72522 0.73314 0.74623 0.75062 0.75842 0.77003 0.77367 0.77760 0.77867 0.78492 0.78690 0.79181 0.79407 0.79648 0.79926 0.80160 0.80315 0.80641 0.80961 0.81136 0.81242 0.81738 0.81974 0.82247 0.83374 0.83567 0.84431 0.84822 0.85200 0.85688 0.86107 0.86196 0.86616 0.87382 0.87581 0.88825 0.89981 0.91305 0.91566 0.92436 0.93605 0.94980 0.95225 0.95325 0.95946 0.96461 0.96958 0.97151 0.98170 0.98982 0.99346 1.00652 1.01278 1.01564 1.02417 1.02964 1.03260 1.03592 1.04001 1.04640 1.04931 1.06448 1.06804 1.07698 1.08779 1.09046 1.10158 1.10403 1.10981 1.12159 1.12841 1.13424 1.13784 1.14011 1.14871 1.15164 1.15659 1.16211 1.16505 1.17524 1.17974 1.18315 1.19132 1.19311 1.19567 1.19625 1.20450 1.20880 1.21087 1.21424 1.21866 1.22068 1.22993 1.23993 1.24531 1.25353 1.25619 1.25748 1.26233 1.27218 1.27480 1.28051 1.28157 1.28653 1.29132 1.29517 1.29919 1.30706 1.31134 1.31352 1.31779 1.32028 1.32415 1.33107 1.33970 1.34240 1.34386 1.35183 1.35309 1.35612 1.35689 1.35989 1.36157 1.37011 1.37612 1.38295 1.38489 1.39753 1.40240 1.41164 1.41691 1.42444 1.42796 1.44086 1.44566 1.45740 1.45897 1.46496 1.47078 1.47740 1.48939 1.49854 1.50672 1.52010 1.53356 1.54909 1.56481 1.56709 1.58258 1.58674 1.62163 1.64369 1.65960 1.67897 1.68607 1.70291 1.70621 1.70672 1.71562 1.72016 1.72531 1.73058 1.73691 1.73986 1.74770 1.75425 1.75671 1.76117 1.77152 1.77636 1.78298 1.78469 1.78525 1.79226 1.80319 1.80919 1.81193 1.81557 1.82374 1.83169 1.84089 1.84624 1.85655 1.85919 1.86226 1.86649 1.86962 1.87585 1.87740 1.88243 1.88526 1.89040 1.91172 1.91377 1.91705 1.92399 1.92624 1.93169 1.93598 1.94035 1.94250 1.94484 1.94644 1.94725 1.95247 1.95948 1.96423 1.97869 1.98011 1.98340 1.98680 1.99358 1.99798 2.00668 2.01320 2.02542 2.03673 2.04350 2.05782 2.06635 2.06810 2.08759 2.10657 2.12164 2.13146 2.14357 2.15242 2.16135 2.16384 2.16678 2.17092 2.17501 2.18205 2.19102 2.20706 2.24052 2.24299 2.24678 2.24977 2.25421 2.25886 2.27449 2.28021 2.28713 2.29235 2.29433 2.29670 2.29824 2.30094 2.30646 2.31367 2.32821 2.33475 2.34133 2.35113 2.35252 2.35853 2.36087 2.36509 2.37898 2.38087 2.39164 2.39320 2.39444 2.39662 2.40457 2.40572 2.43210 2.43464 2.44947 2.45301 2.45353 2.45745 2.45817 2.46587 2.46803 2.47135 2.47413 2.48062 2.49400 2.49705 2.50291 2.50710 2.50967 2.51589 2.52463 2.52837 2.54634 2.55856 2.56198 2.56639 2.58596 2.58817 2.59110 2.59283 2.59810 2.60929 2.61119 2.61180 2.63250 2.63439 2.64733 2.65780 2.65954 2.66173 2.66556 2.68092 2.68322 2.71536 2.72138 2.72314 2.72605 2.73700 2.74216 2.74768 2.75495 2.75546 2.75883 2.76020 2.77508 2.78004 2.78059 2.79077 2.80296 2.81174 2.81846 2.84943 2.85529 2.87303 2.89975 2.92835 2.93535 2.95959 2.97503 2.99717 3.01594 3.05621 3.06056 3.07300 3.08886 3.09586 3.10561 3.12072 3.13317 3.17172 3.18304 3.18694 3.19119 3.23199 3.23463 3.26480 3.26809 3.27219 3.28347 3.29540 3.29593 3.30189 3.30427 3.30521 3.34227 3.34489 3.35373 3.36272 3.38351 3.38879 3.39565 3.43660 3.45006 3.45910 3.46722 3.52118 3.52370 3.52657 3.70485 3.76108 3.77214 3.81286 3.87972 3.88264 3.89584 5.96912 5.97225 5.97779 5.98092 5.98606 5.99283 6.01496 26.14223 6-A. -2.9908 20.3098 -5.1561 21.1665 -63.4878 -158.6363 -219.0091 5.7535 -4.4581 6.6639 83.5566 -11.5919 -71.9647 5.7535 -4.4581 6.6639 -71.9138 194.5142 -84.0104 -3.3729 -192.4207 -27.4972 -2.7877 177.8443 -27.4606 -21.2075 -8744.7280 -4533.2265 -3251.6142 62.1375 -188.1693 30.9368 -81.4745 38.3971 152.1717 -2666.2028 -3345.3863 -1314.6331 80.2680 90.2556 42.9441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N54 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Fe_3a1_19_OOH/Fe_3a1_19_OOH.com auto generated 1 6 Version=ES64L-G09RevE.01 State=6-A HF=-1793.569377 S2=8.761395 S2-1=0. S2A=8.750033 RMSD=6.493e-09 Dipole=-1.1766851,7.9905049,-2.0285667 Quadrupole=62.1222771,-8.6182806,-53.5039965,4.2775778,-3.3144774,4.9544832 PG=C01 [X(C27H20Fe1N6O4)] 0 -0.011079 -0.256982 -0.364207 0 0.215903 -1.350451 3.638753 0 0.15467 -0.761698 2.54198 0 0.01539 -1.350659 1.394025 0 0.23559 0.742426 2.470523 0 0.351309 1.593733 3.567166 0 0.39159 2.970135 3.32194 0 0.310871 3.453092 2.014451 0 0.195881 2.533032 0.963978 0 0.079568 2.864356 -0.47425 0 0.060062 4.164492 -0.983192 0 -0.053788 4.347489 -2.362628 0 -0.14191 3.233464 -3.19806 0 -0.116608 1.964291 -2.620764 0 -0.013961 1.785409 -1.293827 0 0.16988 1.212553 1.217793 0 0.403594 1.191323 4.571664 0 0.480556 3.667417 4.147919 0 0.335348 4.518839 1.822735 0 0.130184 5.017576 -0.319285 0 -0.071707 5.350194 -2.775781 0 -0.228507 3.336445 -4.273292 0 -0.179198 1.063829 -3.222534 0 -0.08489 -1.606805 -1.72183 0 -0.848315 -2.78173 -1.467342 0 -1.6602 -2.395645 -0.999592 0 -2.263451 -0.129645 -0.153654 0 -3.028108 0.925144 0.226897 0 -4.401748 0.831806 0.344882 0 -5.021749 -0.397032 0.060852 0 -6.420419 -0.632658 0.133462 0 -6.91498 -1.88028 -0.175192 0 -6.046967 -2.94066 -0.563984 0 -4.687141 -2.749848 -0.642432 0 -4.154039 -1.469453 -0.331079 0 -2.810002 -1.293509 -0.418996 0 -2.498175 1.846055 0.429889 0 -4.983721 1.69484 0.649669 0 -7.076993 0.178616 0.429889 0 -7.982665 -2.066903 -0.124092 0 -6.471288 -3.910713 -0.800784 0 -4.011333 -3.545767 -0.9369 0 2.236529 -0.265738 -0.494127 0 3.037061 0.814478 -0.708049 0 4.412868 0.71896 -0.710006 0 4.995196 -0.540909 -0.482503 0 6.393129 -0.789269 -0.452895 0 6.851392 -2.067608 -0.221862 0 5.9453 -3.145845 -0.013645 0 4.585244 -2.939431 -0.036375 0 4.084839 -1.628635 -0.270634 0 2.733327 -1.460799 -0.283212 0 2.526551 1.752601 -0.878702 0 5.024574 1.597758 -0.883792 0 7.079489 0.035978 -0.61297 0 7.918535 -2.263511 -0.197433 0 6.339547 -4.140936 0.164411 0 3.879836 -3.748627 0.120202