Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 192 C1[X(C32H25N6NiO2)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 559.0747999999999 2 2 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;52,53,51,54,49,48,56,50,55,47;36,37,35,38,33,32,34,39,31,40;1;65,64/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;2.1/rA:66NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHO1OH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s1;s47;s48;s49;s50;s51;s52;s53;s50s54;s47s55;s48;s49;s51;s52;s53;s54;s56;;s64;s65;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/409009/Gau-12277.inp" -scrdir="/localscratch/409009/" chk=Ni_31a_2_OOH_LSb3lyp.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/Ni_31a_2_OOH/Ni_31a_2_OOH.com auto gene 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 58 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 16 16 1 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 31878 NPrTT= 175746 LenC2= 24040 LenP2D= 71905. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 746 RedAO= T EigKep= 4.37D-05 NBF= 746 NBsUse= 746 1.00D-06 EigRej= -1.00D+00 NBFU= 746 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 57 58 59 60 61 62 63 66 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 32 33 34 35 36 37 38 39 48 49 50 51 52 53 54 55 56 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 64 65 6-31+g(d) 16 17 18 31 40 47 6-31+g(d) 1 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 0.00000000 0.00000000 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 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 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 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 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 7 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 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 7 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 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 8 No pseudopotential on this center. 65 8 No pseudopotential on this center. 66 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 592 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 66 66 66 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C32H25N6NiO2(2+,2) 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 0 0 0 0 0 0 0 0 559.0747999999999 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;52,53,51,54,49,48,56,50,55,47;36,37,35,38,33,32,34,39,31,40;1;65,64/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;2.1/rA:66NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHO1OH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s1;s47;s48;s49;s50;s51;s52;s53;s50s54;s47s55;s48;s49;s51;s52;s53;s54;s56;;s64;s65;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1008548 0.0725793 0.0668672 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= 731 738 745 745 745 MxSgAt= 66 MxSgA2= 66. 1 open 1 1 1 -1882.46566107413 -1882.47102682715 -0.005365753023 -1882.47585728342 -0.004830456265 -1882.47660478010 -0.000747496689 -1882.47669526174 -0.000090481637 -1882.47670048317 -0.000005221430 -1882.47670263078 -0.000002147607 -1882.47670351757 -0.000000886789 -1882.47670396179 -0.000000444223 -1882.47670428048 -0.000000318690 -1882.47670444773 -0.000000167246 -1882.47670453999 -0.000000092260 -1882.47670456036 -0.000000020369 -1882.47670456370 -0.000000003341 -1882.47670456571 -0.000000002010 -1882.47670456707 -0.000000001363 -1882.47670456766 -0.000000000587 -1882.47670456790 -0.000000000246 -1882.47670456796 -0.000000000062 -1882.47670456795 0.000000000015 -1882.47670457 20 1.7224 1.806829756179e+03 -1.448358294707e+04 5.717177329246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1920501 IEndB= 1920501 NGot= 13421772800 MDV= 13420482996 LenX= 13420482996 LenY= 13419856524 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. 1.7224 alpha 141 142 143 144 145 146 147 148 149 150 151 O O O O O O V V V V V -0.273129 -0.269599 -0.253561 -0.251996 -0.250636 -0.237096 -0.154096 -0.092994 -0.086115 -0.077097 -0.066124 1.455299 3.924925 3.503310 1.743559 1.562250 1.234139 2.795782 1.694565 1.630591 1.457272 1.470090 beta 141 142 143 144 145 146 147 148 149 150 151 O O O O O V V V V V V -0.278530 -0.271642 -0.252371 -0.250800 -0.237112 -0.092641 -0.086730 -0.076719 -0.067407 -0.064591 -0.055631 1.476105 1.473234 1.258271 1.274922 1.226460 1.716619 2.025117 1.467615 5.232047 3.649811 7.672764 1.806829756179D+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 59 60 61 62 63 64 65 66 Ni C C C C C C C C C C C C C C N N N C H H H H H H H H H H H N C C C C C C C C N H H H H H H N C C C C C C C C C H H H H H H H O O H 61 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 17 17 1 0.00000 0.00266 -0.00032 0.00137 -0.00118 -0.00159 0.00202 -0.00021 0.00206 -0.00169 -0.00095 0.00141 -0.00035 0.00282 -0.00079 0.09701 0.08225 0.09666 -0.00121 0.00021 0.00004 0.00040 0.00034 0.00005 0.00033 0.00039 0.00004 0.00020 0.00098 0.00091 0.09690 0.00106 0.00202 -0.00125 0.00036 -0.00048 0.00041 -0.00049 0.00282 -0.01039 0.00044 0.00016 -0.00008 0.00005 0.00000 0.00004 0.10878 -0.00039 0.00284 -0.00068 0.00037 -0.00042 0.00045 -0.00003 0.00315 -0.00139 0.00076 0.00024 -0.00003 0.00004 0.00002 0.00004 0.00096 -0.07381 -0.07156 0.00656 -0.00065 2.98672 -0.35448 1.54115 -1.32619 -1.78475 2.26699 -0.23368 2.31380 -1.89641 -1.07030 1.58989 -0.39049 3.17467 -0.88878 31.34305 26.57591 31.23186 -1.36417 0.95100 0.18092 1.80415 1.53691 0.20955 1.49380 1.74772 0.19520 0.90030 4.39054 4.07060 31.30975 1.18641 2.26592 -1.40492 0.40036 -0.54196 0.46448 -0.54675 3.16495 -3.35825 1.94830 0.70031 -0.33830 0.22344 0.00334 0.16716 35.14770 -0.44286 3.18988 -0.76168 0.41404 -0.46857 0.50928 -0.03444 3.53769 -1.56735 3.37939 1.05123 -0.13576 0.18291 0.06940 0.16494 4.31314 44.74475 43.38123 29.31724 -0.00023 1.06574 -0.12649 0.54992 -0.47322 -0.63684 0.80892 -0.08338 0.82562 -0.67669 -0.38191 0.56731 -0.13934 1.13280 -0.31714 11.18398 9.48295 11.14430 -0.48677 0.33934 0.06456 0.64377 0.54841 0.07477 0.53302 0.62363 0.06965 0.32125 1.56666 1.45249 11.17210 0.42334 0.80854 -0.50131 0.14286 -0.19338 0.16574 -0.19509 1.12933 -1.19831 0.69520 0.24989 -0.12071 0.07973 0.00119 0.05965 12.54157 -0.15802 1.13823 -0.27178 0.14774 -0.16720 0.18172 -0.01229 1.26234 -0.55927 1.20585 0.37510 -0.04844 0.06527 0.02476 0.05886 1.53903 15.96604 15.47950 10.46112 -0.00022 0.99626 -0.11824 0.51407 -0.44237 -0.59533 0.75619 -0.07795 0.77180 -0.63258 -0.35702 0.53033 -0.13025 1.05896 -0.29646 10.45492 8.86477 10.41783 -0.45504 0.31722 0.06035 0.60180 0.51266 0.06990 0.49828 0.58298 0.06511 0.30031 1.46453 1.35781 10.44381 0.39574 0.75583 -0.46863 0.13355 -0.18078 0.15493 -0.18238 1.05571 -1.12019 0.64988 0.23360 -0.11284 0.07453 0.00111 0.05576 11.72401 -0.14772 1.06403 -0.25407 0.13811 -0.15630 0.16988 -0.01149 1.18005 -0.52281 1.12724 0.35065 -0.04529 0.06101 0.02315 0.05502 1.43871 14.92524 14.47042 9.77918 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 59 60 61 62 63 64 65 66 -0.036939 -0.003609 -0.001955 -0.001743 0.000320 0.002815 0.002696 -0.000128 0.000461 -0.003160 -0.001203 -0.003702 -0.001901 -0.003710 -0.003535 -0.089402 0.049509 -0.048264 -0.009219 -0.001421 -0.000734 -0.000592 0.000073 0.000050 -0.000544 -0.001146 -0.000789 -0.000561 0.002003 -0.004780 0.087101 0.001392 0.002152 0.005895 0.000148 0.002621 0.000517 0.003591 0.007149 0.046974 -0.005480 0.000212 0.000745 0.000492 0.000696 0.001361 -0.024243 -0.009683 -0.003577 0.000208 -0.000509 0.000763 0.000324 0.002208 0.001194 0.014670 -0.007896 -0.001844 -0.000405 0.000121 0.000544 0.001796 0.010752 -2.576531 -1.386313 0.019275 -0.021552 -0.003676 -0.003083 -0.001699 -0.004504 -0.006371 0.001135 -0.000876 0.002238 -0.007660 -0.007694 -0.002262 -0.003577 -0.003608 -0.011624 -0.076600 0.038044 -0.071783 -0.012638 -0.001690 -0.000565 0.000006 0.000707 0.000421 0.000448 -0.000487 -0.000779 -0.001648 -0.007175 -0.008006 -0.027935 0.008183 -0.002047 -0.002535 -0.000867 -0.000250 -0.001089 -0.001132 -0.004567 -0.032711 0.008065 0.000644 -0.000363 -0.000291 -0.000460 -0.000803 0.106913 0.014432 0.006015 0.003108 0.000673 0.000997 -0.000061 0.000116 0.003073 -0.000892 0.008760 0.002584 0.000947 0.000231 -0.000066 -0.000684 -0.005295 1.273534 0.635616 -0.057695 0.058491 0.007285 0.005038 0.003442 0.004184 0.003556 -0.003831 0.001004 -0.002699 0.010819 0.008898 0.005964 0.005478 0.007318 0.015159 0.166002 -0.087554 0.120047 0.021857 0.003111 0.001299 0.000586 -0.000780 -0.000471 0.000096 0.001633 0.001568 0.002209 0.005172 0.012786 -0.059166 -0.009575 -0.000105 -0.003360 0.000719 -0.002371 0.000571 -0.002459 -0.002582 -0.014263 -0.002585 -0.000856 -0.000382 -0.000201 -0.000236 -0.000559 -0.082670 -0.004749 -0.002438 -0.003317 -0.000163 -0.001760 -0.000263 -0.002324 -0.004266 -0.013777 -0.000864 -0.000740 -0.000542 -0.000352 -0.000479 -0.001113 -0.005457 1.302997 0.750697 0.038420 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 59 60 61 62 63 64 65 66 -0.077424 -0.000308 -0.003869 -0.002769 -0.019894 -0.018897 -0.005585 -0.007824 -0.004808 -0.016198 -0.014075 -0.000637 -0.002855 0.000961 -0.007249 0.005805 -0.135648 -0.019904 -0.006652 -0.000392 -0.000595 -0.001983 -0.002615 -0.001495 -0.001990 -0.001130 -0.000212 -0.000291 -0.003696 -0.002615 -0.101576 -0.011535 -0.004559 -0.001815 -0.000388 -0.000349 0.000537 0.001302 -0.001001 0.004552 -0.006419 -0.002124 -0.000678 0.000065 0.000412 0.002022 0.120963 0.003183 0.003635 0.003922 0.000652 0.001773 0.000800 0.003099 0.006872 0.015808 -0.003903 0.000394 0.000717 0.000485 0.000718 0.001625 0.007685 1.062218 0.475758 -0.014008 -0.021884 -0.001776 -0.001291 -0.004305 -0.006531 -0.009498 -0.000630 -0.000077 0.002511 0.007444 0.005435 0.001869 -0.000850 -0.002216 -0.011830 0.012136 0.031449 -0.093730 0.003146 0.000510 -0.000389 -0.001384 -0.001021 0.000076 0.001178 0.001042 -0.000217 -0.001918 -0.010381 0.005907 0.036700 0.004772 0.003870 0.000152 0.000344 -0.000398 0.000333 -0.000334 -0.001117 -0.008438 0.003592 0.001185 0.000372 0.000017 -0.000033 0.000285 0.034864 -0.002781 0.003056 -0.001106 0.001166 -0.001433 0.000638 -0.002537 0.001287 -0.010845 -0.002828 0.000127 0.000231 -0.000054 -0.000213 -0.001069 -0.007677 0.157861 0.119933 0.004260 -0.027218 0.002876 0.001823 0.003788 0.006137 0.004055 0.000734 -0.001382 -0.003099 -0.009590 -0.011006 -0.003947 -0.002191 -0.001814 0.001847 -0.049912 -0.029594 0.060547 -0.002044 0.000424 0.000887 0.001759 0.001055 -0.000293 -0.001935 -0.002172 -0.000777 -0.000123 0.001739 -0.003083 -0.003726 -0.013238 0.000282 -0.002251 0.001408 -0.002271 0.000933 -0.002106 0.001939 0.006111 -0.009938 -0.001393 -0.000180 -0.000108 -0.000046 -0.000590 0.028794 0.016629 0.002267 0.002612 -0.000515 0.001571 -0.000940 0.000693 -0.000452 0.002888 0.011812 0.002342 0.000516 0.000083 -0.000188 -0.000539 -0.002902 -0.119217 -0.004759 0.010940 0.7224 0.6631 0.1963 0.6897 -0.6703 -0.2739 0.05 -0.3333 0.9415 -0.114 0.047 0.067 5.443 -2.245 -3.198 1.942 -0.801 -1.141 1.816 -0.749 -1.067 1 Ni 61 -0.2249 0.9378 -0.2647 0.9628 0.2556 0.0875 -0.1497 0.2351 0.9604 -0.0044 -0.0039 0.0083 -0.592 -0.517 1.109 -0.211 -0.184 0.396 -0.198 -0.172 0.37 2 C 13 0.643 0.7643 -0.049 0.7077 -0.5685 0.4194 -0.2927 0.3044 0.9065 -0.0065 4.0E-4 0.0061 -0.866 0.052 0.814 -0.309 0.019 0.29 -0.289 0.017 0.272 3 C 13 0.8126 0.5563 0.1739 -0.357 0.7109 -0.606 -0.4607 0.4303 0.7762 -0.0046 -0.0035 0.0081 -0.612 -0.475 1.087 -0.218 -0.169 0.388 -0.204 -0.158 0.362 4 C 13 0.6614 0.75 -0.0108 0.3379 -0.2851 0.8969 0.6696 -0.5968 -0.442 -0.0221 -2.0E-4 0.0224 -2.97 -0.031 3.001 -1.06 -0.011 1.071 -0.991 -0.01 1.001 5 C 13 0.637 0.7618 0.118 0.2898 -0.3784 0.8791 0.7143 -0.5258 -0.4618 -0.0215 -0.0013 0.0229 -2.891 -0.177 3.068 -1.032 -0.063 1.095 -0.964 -0.059 1.023 6 C 13 -0.2544 -0.4034 0.879 0.6092 0.6391 0.4696 0.7511 -0.6549 -0.0832 -0.004 -0.0036 0.0076 -0.535 -0.49 1.025 -0.191 -0.175 0.366 -0.178 -0.163 0.342 7 C 13 0.6811 0.7236 0.1113 -0.1776 0.0158 0.984 0.7103 -0.69 0.1393 -0.0085 0.001 0.0075 -1.134 0.134 1.001 -0.405 0.048 0.357 -0.378 0.045 0.334 8 C 13 -0.1728 0.3184 0.9321 0.7839 0.6175 -0.0656 -0.5964 0.7193 -0.3563 -0.0042 -0.0035 0.0078 -0.567 -0.475 1.041 -0.202 -0.169 0.372 -0.189 -0.158 0.347 9 C 13 0.6317 0.7708 0.0821 -0.585 0.4047 0.7028 0.5086 -0.492 0.7066 -0.022 -9.0E-4 0.0229 -2.946 -0.121 3.067 -1.051 -0.043 1.094 -0.983 -0.04 1.023 10 C 13 0.5478 0.8109 0.2058 -0.6715 0.2794 0.6863 0.499 -0.5142 0.6976 -0.02 -9.0E-4 0.0209 -2.683 -0.121 2.804 -0.957 -0.043 1.001 -0.895 -0.04 0.935 11 C 13 0.9004 -0.321 -0.2935 0.4014 0.8733 0.2761 0.1677 -0.3664 0.9152 -0.0041 -0.0038 0.0079 -0.548 -0.51 1.058 -0.196 -0.182 0.378 -0.183 -0.17 0.353 12 C 13 0.5728 0.7969 0.1919 0.8192 -0.5644 -0.1019 -0.0271 -0.2156 0.9761 -0.0062 2.0E-4 0.006 -0.826 0.023 0.803 -0.295 0.008 0.287 -0.276 0.008 0.268 13 C 13 0.7696 -0.6369 0.0461 0.6079 0.7529 0.2522 -0.1953 -0.1661 0.9666 -0.0046 -0.0034 0.0081 -0.622 -0.462 1.084 -0.222 -0.165 0.387 -0.208 -0.154 0.362 14 C 13 0.5917 0.7871 0.1743 0.6651 -0.5987 0.4463 -0.4556 0.1482 0.8777 -0.0167 -0.0049 0.0216 -2.236 -0.664 2.9 -0.798 -0.237 1.035 -0.746 -0.221 0.967 15 C 13 0.7757 -0.6125 -0.1524 0.6298 0.7667 0.1245 0.0406 -0.1926 0.9804 -0.0964 -0.0799 0.1763 -3.717 -3.083 6.8 -1.326 -1.1 2.426 -1.24 -1.028 2.268 16 N 14 -0.2219 -0.0094 0.975 0.6649 0.73 0.1584 0.7132 -0.6834 0.1557 -0.0944 -0.0919 0.1864 -3.642 -3.545 7.187 -1.299 -1.265 2.565 -1.215 -1.183 2.397 17 N 14 0.6365 -0.6245 0.4525 0.6657 0.7412 0.0865 -0.3894 0.2462 0.8876 -0.0954 -0.0826 0.178 -3.678 -3.186 6.864 -1.312 -1.137 2.449 -1.227 -1.063 2.289 18 N 14 0.6146 0.7888 -0.0081 0.7804 -0.6094 -0.1399 0.1153 -0.0797 0.9901 -0.0178 -0.0046 0.0224 -2.388 -0.616 3.004 -0.852 -0.22 1.072 -0.797 -0.205 1.002 19 C 13 0.595 0.7941 -0.1239 0.7971 -0.6027 -0.0355 0.1029 0.0777 0.9917 -0.002 -0.0011 0.0032 -1.094 -0.612 1.706 -0.39 -0.218 0.609 -0.365 -0.204 0.569 20 H 1 0.6702 0.7272 -0.1484 0.7058 -0.5626 0.4305 -0.2296 0.3932 0.8903 -0.0013 -5.0E-4 0.0018 -0.69 -0.265 0.956 -0.246 -0.095 0.341 -0.23 -0.088 0.319 21 H 1 0.7345 0.676 -0.0597 0.4516 -0.4213 0.7865 -0.5065 0.6046 0.6148 -0.0023 -0.0012 0.0035 -1.23 -0.615 1.844 -0.439 -0.219 0.658 -0.41 -0.205 0.615 22 H 1 0.7581 0.6493 0.0604 0.1668 -0.2826 0.9446 -0.6304 0.7061 0.3226 -0.0022 -0.0013 0.0035 -1.2 -0.681 1.88 -0.428 -0.243 0.671 -0.4 -0.227 0.627 23 H 1 0.7286 0.6637 0.1694 -0.206 -0.0235 0.9783 -0.6533 0.7476 -0.1196 -0.0013 -5.0E-4 0.0018 -0.691 -0.256 0.947 -0.247 -0.091 0.338 -0.23 -0.085 0.316 24 H 1 0.6776 0.6947 0.2413 -0.5464 0.2559 0.7974 -0.4922 0.6722 -0.553 -0.0022 -0.0013 0.0035 -1.155 -0.711 1.866 -0.412 -0.254 0.666 -0.385 -0.237 0.622 25 H 1 0.5774 0.7662 0.2819 0.7563 -0.3719 -0.5382 0.3076 -0.524 0.7943 -0.0021 -0.0013 0.0035 -1.14 -0.711 1.851 -0.407 -0.254 0.66 -0.38 -0.237 0.617 26 H 1 0.5576 0.7866 0.2654 0.8282 -0.549 -0.1129 -0.0569 -0.2827 0.9575 -0.0012 -6.0E-4 0.0018 -0.635 -0.33 0.966 -0.227 -0.118 0.345 -0.212 -0.11 0.322 27 H 1 0.5763 0.7638 0.2908 0.6785 -0.6455 0.3507 -0.4556 0.0048 0.8902 -0.0019 -0.0013 0.0032 -1.021 -0.681 1.702 -0.364 -0.243 0.607 -0.341 -0.227 0.568 28 H 1 0.5432 0.7842 0.3001 0.529 -0.5972 0.6029 -0.652 0.1687 0.7392 -0.0091 -0.0057 0.0147 -4.839 -3.019 7.857 -1.727 -1.077 2.804 -1.614 -1.007 2.621 29 H 1 0.4989 0.8666 -0.0124 0.8134 -0.4731 -0.3385 0.2992 -0.1588 0.9409 -0.0095 -0.0057 0.0152 -5.051 -3.05 8.102 -1.802 -1.088 2.891 -1.685 -1.018 2.702 30 H 1 0.5038 0.7418 -0.4426 0.099 0.4594 0.8827 0.8581 -0.4885 0.158 -0.0947 -0.057 0.1517 -3.652 -2.198 5.85 -1.303 -0.784 2.088 -1.218 -0.733 1.951 31 N 14 0.0911 0.4996 0.8615 0.8572 0.401 -0.3232 -0.5069 0.7678 -0.3917 -0.0167 -0.0058 0.0226 -2.247 -0.779 3.026 -0.802 -0.278 1.08 -0.75 -0.26 1.009 32 C 13 0.5844 0.6975 -0.4146 -0.1407 0.5903 0.7948 0.7992 -0.4062 0.4431 -0.006 -6.0E-4 0.0066 -0.81 -0.078 0.888 -0.289 -0.028 0.317 -0.27 -0.026 0.296 33 C 13 0.0967 0.6606 0.7445 0.2047 0.7188 -0.6644 0.974 -0.2167 0.0657 -0.0053 -0.001 0.0063 -0.716 -0.13 0.847 -0.256 -0.047 0.302 -0.239 -0.043 0.282 34 C 13 0.2505 0.8319 -0.4951 0.9651 -0.2548 0.06 0.0762 0.4929 0.8668 -0.0018 3.0E-4 0.0015 -0.244 0.037 0.208 -0.087 0.013 0.074 -0.082 0.012 0.069 35 C 13 0.0804 0.5365 0.8401 0.0543 0.8392 -0.5411 0.9953 -0.0891 -0.0384 -0.0039 0.0012 0.0027 -0.518 0.16 0.358 -0.185 0.057 0.128 -0.173 0.053 0.119 36 C 13 -0.1755 0.9123 -0.37 0.8124 -0.0781 -0.5778 0.556 0.402 0.7275 -0.0016 2.0E-4 0.0013 -0.211 0.031 0.18 -0.075 0.011 0.064 -0.07 0.01 0.06 37 C 13 -0.0686 0.6055 0.7929 -0.322 0.7388 -0.592 0.9443 0.2959 -0.1442 -0.004 -0.0 0.004 -0.542 -0.002 0.543 -0.193 -0.001 0.194 -0.181 -0.001 0.181 38 C 13 0.0218 0.8567 -0.5153 0.1651 0.5052 0.847 0.986 -0.1036 -0.1304 -0.0058 -0.0016 0.0074 -0.773 -0.221 0.993 -0.276 -0.079 0.354 -0.258 -0.074 0.331 39 C 13 -0.0845 0.9465 -0.3114 0.1079 0.3194 0.9415 0.9906 0.0459 -0.1291 -0.0351 -0.0132 0.0483 -1.355 -0.507 1.862 -0.483 -0.181 0.665 -0.452 -0.169 0.621 40 N 14 0.2825 0.5693 0.7721 0.9052 0.1083 -0.411 -0.3176 0.815 -0.4847 -0.0086 -0.0079 0.0165 -4.588 -4.204 8.791 -1.637 -1.5 3.137 -1.53 -1.402 2.933 41 H 1 0.5126 0.7259 0.4587 -0.6025 -0.0765 0.7944 -0.6117 0.6836 -0.3981 -0.0017 -0.0016 0.0034 -0.926 -0.864 1.791 -0.331 -0.308 0.639 -0.309 -0.288 0.597 42 H 1 0.4255 0.9049 0.0138 -0.2377 0.097 0.9665 0.8732 -0.4145 0.2564 -7.0E-4 -5.0E-4 0.0012 -0.365 -0.262 0.627 -0.13 -0.094 0.224 -0.122 -0.087 0.209 43 H 1 -0.0734 0.834 0.5469 0.0343 -0.5459 0.8371 0.9967 0.0802 0.0115 -4.0E-4 -1.0E-4 5.0E-4 -0.196 -0.069 0.265 -0.07 -0.025 0.095 -0.065 -0.023 0.088 44 H 1 -0.3005 0.9493 0.0926 0.0689 -0.0752 0.9948 0.9513 0.3054 -0.0428 -6.0E-4 -2.0E-4 8.0E-4 -0.318 -0.125 0.443 -0.113 -0.045 0.158 -0.106 -0.042 0.148 45 H 1 -0.4762 0.8034 0.3575 0.2 -0.297 0.9337 0.8563 0.5161 -0.0193 -0.0023 -3.0E-4 0.0026 -1.208 -0.165 1.373 -0.431 -0.059 0.49 -0.403 -0.055 0.458 46 H 1 0.7185 -0.3213 -0.6169 0.4703 -0.4291 0.7712 0.5125 0.8442 0.1571 -0.1083 -0.0774 0.1857 -4.176 -2.986 7.162 -1.49 -1.066 2.556 -1.393 -0.996 2.389 47 N 14 0.4996 -0.4477 0.7416 0.8653 0.2175 -0.4516 0.0409 0.8673 0.4961 -0.0167 -0.0074 0.0241 -2.236 -0.997 3.233 -0.798 -0.356 1.154 -0.746 -0.333 1.078 48 C 13 0.8144 -0.1366 -0.5639 0.4623 -0.4345 0.7729 0.3506 0.8902 0.2908 -0.0063 -0.0019 0.0082 -0.846 -0.253 1.099 -0.302 -0.09 0.392 -0.282 -0.084 0.366 49 C 13 0.4563 -0.4434 0.7714 0.7194 -0.3264 -0.6132 0.5237 0.8348 0.17 -0.0055 -6.0E-4 0.0061 -0.734 -0.084 0.819 -0.262 -0.03 0.292 -0.245 -0.028 0.273 50 C 13 0.7204 -0.3191 -0.6157 0.5597 -0.2566 0.7879 0.4095 0.9123 0.0062 -0.0018 8.0E-4 0.001 -0.241 0.112 0.129 -0.086 0.04 0.046 -0.08 0.037 0.043 51 C 13 0.4471 -0.4475 0.7746 -0.6046 0.487 0.6303 0.6592 0.7501 0.0528 -0.0035 8.0E-4 0.0027 -0.469 0.111 0.358 -0.167 0.04 0.128 -0.156 0.037 0.119 52 C 13 -0.4605 0.6167 0.6385 0.5522 -0.3641 0.75 0.695 0.698 -0.1729 -0.0016 7.0E-4 0.001 -0.219 0.089 0.13 -0.078 0.032 0.046 -0.073 0.03 0.043 53 C 13 0.4944 -0.4502 0.7436 -0.2665 0.7357 0.6227 0.8274 0.506 -0.2437 -0.0044 -4.0E-4 0.0049 -0.594 -0.056 0.651 -0.212 -0.02 0.232 -0.198 -0.019 0.217 54 C 13 -0.5978 0.4932 0.6319 0.4555 -0.4396 0.7741 0.6596 0.7506 0.0382 -0.0058 -0.0033 0.0091 -0.783 -0.436 1.22 -0.279 -0.156 0.435 -0.261 -0.146 0.407 55 C 13 0.4312 -0.4438 0.7856 -0.2893 0.7567 0.5863 0.8546 0.4801 -0.1978 -0.0214 -0.0047 0.0261 -2.866 -0.631 3.497 -1.023 -0.225 1.248 -0.956 -0.21 1.166 56 C 13 0.6936 -0.2874 0.6606 0.696 0.5036 -0.5118 -0.1856 0.8148 0.5493 -0.009 -0.0086 0.0176 -4.787 -4.61 9.397 -1.708 -1.645 3.353 -1.597 -1.538 3.135 57 H 1 0.5032 -0.4279 0.7508 0.8612 0.1761 -0.4769 0.0719 0.8865 0.4571 -0.002 -0.0018 0.0038 -1.061 -0.979 2.04 -0.379 -0.349 0.728 -0.354 -0.326 0.68 58 H 1 0.8493 -0.2163 -0.4815 0.3646 -0.4191 0.8315 0.3817 0.8818 0.2771 -7.0E-4 -7.0E-4 0.0014 -0.383 -0.374 0.757 -0.137 -0.133 0.27 -0.128 -0.125 0.253 59 H 1 0.4582 -0.4342 0.7756 -0.5911 0.5028 0.6307 0.6638 0.7474 0.0262 -4.0E-4 -2.0E-4 7.0E-4 -0.229 -0.125 0.355 -0.082 -0.045 0.127 -0.076 -0.042 0.118 60 H 1 -0.3231 0.6942 0.6432 0.4758 -0.4684 0.7445 0.8181 0.5466 -0.1789 -6.0E-4 -5.0E-4 0.0011 -0.307 -0.265 0.571 -0.109 -0.095 0.204 -0.102 -0.088 0.191 61 H 1 -0.3385 0.8885 0.3099 0.383 -0.1707 0.9078 0.8595 0.426 -0.2825 -0.0015 -0.0015 0.003 -0.796 -0.78 1.576 -0.284 -0.278 0.562 -0.265 -0.26 0.526 62 H 1 0.4784 -0.4526 0.7525 -0.1054 0.8212 0.5609 0.8718 0.3477 -0.3452 -0.0086 -0.0083 0.0169 -4.585 -4.409 8.994 -1.636 -1.573 3.209 -1.529 -1.471 3.0 63 H 1 0.9673 -0.2499 -0.0439 0.1113 0.2626 0.9585 0.228 0.932 -0.2818 -2.8582 1.2887 1.5695 206.815 -93.247 -113.568 73.797 -33.273 -40.524 68.986 -31.104 -37.882 64 O 17 0.9747 -0.2174 -0.0524 0.1477 0.802 -0.5788 0.1679 0.5564 0.8138 -1.4989 0.7267 0.7722 108.457 -52.582 -55.874 38.7 -18.763 -19.937 36.177 -17.54 -18.638 65 O 17 PT8572.100S 2019-09-20T10:43:16.000+01:00 -19.28097 -19.25089 -14.41676 -14.39752 -14.38176 -14.37955 -14.37801 -14.37614 -10.26216 -10.26163 -10.25805 -10.25692 -10.24724 -10.24285 -10.24253 -10.24236 -10.24159 -10.22999 -10.22829 -10.22424 -10.22182 -10.21853 -10.21781 -10.21682 -10.21656 -10.21555 -10.21363 -10.21267 -10.21122 -10.20969 -10.20887 -10.20750 -10.20621 -10.20516 -10.20483 -10.20264 -10.19998 -10.19973 -10.19648 -10.19608 -4.14472 -2.74807 -2.74588 -2.74488 -1.18917 -1.05238 -1.00228 -0.97775 -0.96711 -0.96276 -0.88426 -0.86867 -0.86014 -0.84812 -0.83367 -0.83005 -0.82204 -0.81817 -0.80329 -0.79972 -0.79109 -0.77785 -0.76329 -0.75743 -0.74374 -0.68806 -0.68705 -0.67836 -0.66675 -0.65931 -0.65594 -0.64758 -0.63885 -0.62215 -0.62182 -0.62060 -0.61317 -0.57192 -0.56769 -0.55954 -0.53853 -0.53556 -0.53412 -0.53083 -0.52726 -0.52461 -0.51512 -0.51194 -0.50602 -0.50341 -0.49491 -0.48208 -0.48120 -0.47805 -0.47024 -0.46455 -0.45911 -0.45720 -0.45675 -0.45363 -0.45146 -0.45004 -0.44949 -0.44427 -0.44125 -0.43616 -0.43313 -0.42873 -0.42693 -0.42397 -0.42151 -0.41511 -0.40960 -0.40766 -0.39773 -0.39526 -0.39497 -0.38324 -0.38243 -0.38001 -0.37406 -0.37296 -0.37167 -0.36542 -0.36217 -0.35712 -0.35590 -0.34703 -0.34463 -0.33060 -0.32637 -0.32278 -0.31857 -0.31388 -0.30843 -0.30502 -0.30456 -0.29314 -0.28620 -0.27996 -0.27313 -0.26960 -0.25356 -0.25200 -0.25064 -0.23710 -0.15410 -0.09299 -0.08611 -0.07710 -0.06612 -0.04884 -0.04424 -0.03977 -0.03532 -0.01179 -0.00298 0.01074 0.01103 0.02003 0.02296 0.02502 0.02821 0.05670 0.05901 0.07091 0.08059 0.09196 0.09494 0.09654 0.10442 0.10698 0.10720 0.10993 0.11453 0.11926 0.12225 0.12869 0.13011 0.13206 0.13588 0.14011 0.14489 0.14695 0.14804 0.15554 0.15708 0.16170 0.16396 0.16535 0.16862 0.17085 0.17202 0.17423 0.17611 0.17758 0.18139 0.18243 0.18567 0.18921 0.19374 0.19678 0.20126 0.20730 0.20897 0.21122 0.21544 0.21899 0.22146 0.22349 0.22663 0.23019 0.23459 0.23927 0.24151 0.24470 0.24754 0.25190 0.25418 0.25859 0.25929 0.26235 0.26570 0.26931 0.27451 0.27588 0.28061 0.28297 0.28559 0.28916 0.29218 0.29435 0.29686 0.30176 0.30825 0.31007 0.31278 0.31548 0.32012 0.32685 0.33088 0.33361 0.34219 0.34533 0.34642 0.34961 0.35618 0.36215 0.36769 0.37447 0.38195 0.39417 0.39624 0.39798 0.40535 0.41410 0.41685 0.42531 0.45429 0.45772 0.46891 0.47109 0.48300 0.48914 0.49768 0.50406 0.50735 0.51372 0.51456 0.51729 0.52023 0.52668 0.53068 0.53222 0.53610 0.54405 0.54659 0.55553 0.55726 0.56232 0.56712 0.57106 0.57662 0.57951 0.58257 0.58410 0.58868 0.59524 0.59679 0.60067 0.60270 0.60480 0.60614 0.61098 0.61412 0.61903 0.62049 0.62231 0.62448 0.63227 0.63396 0.63846 0.63878 0.64248 0.64383 0.64545 0.66486 0.67375 0.68393 0.68700 0.69219 0.70009 0.70171 0.70486 0.71077 0.71928 0.72375 0.72874 0.73008 0.74106 0.74410 0.75890 0.76400 0.76973 0.77842 0.78391 0.78822 0.79335 0.79435 0.79889 0.80405 0.80589 0.80825 0.81008 0.81068 0.81371 0.81767 0.81831 0.82134 0.82521 0.82622 0.83147 0.83269 0.83552 0.83778 0.84240 0.84339 0.84965 0.85373 0.85533 0.86455 0.86829 0.87282 0.87413 0.87889 0.88558 0.89055 0.89384 0.90635 0.91663 0.92223 0.93049 0.93457 0.94204 0.94734 0.94880 0.95804 0.96122 0.96796 0.97334 0.98393 0.99018 0.99241 1.00278 1.00371 1.01080 1.01470 1.01774 1.01913 1.02383 1.03146 1.03250 1.03504 1.04110 1.04671 1.05449 1.05621 1.05943 1.06720 1.06900 1.07749 1.08164 1.09286 1.10313 1.10553 1.10849 1.11091 1.11826 1.12605 1.13131 1.13424 1.14004 1.14692 1.15078 1.16146 1.16819 1.16988 1.17601 1.18203 1.18443 1.18952 1.19452 1.19962 1.20234 1.20501 1.21107 1.21336 1.22057 1.22228 1.22904 1.23190 1.23486 1.23750 1.24900 1.25428 1.26121 1.26919 1.28199 1.28719 1.28867 1.29195 1.30051 1.31880 1.32301 1.32668 1.32931 1.33207 1.33628 1.33999 1.34497 1.34711 1.34908 1.35842 1.36094 1.36827 1.37576 1.37735 1.37826 1.38302 1.38826 1.39143 1.39397 1.39562 1.39637 1.39838 1.40069 1.40413 1.40592 1.41958 1.42164 1.42669 1.42966 1.43620 1.44099 1.44343 1.44611 1.46172 1.46847 1.47203 1.48619 1.49359 1.50313 1.50809 1.51857 1.52561 1.54016 1.55242 1.56267 1.57148 1.58174 1.58774 1.60285 1.62489 1.64170 1.65882 1.67983 1.68732 1.69474 1.70618 1.72026 1.73215 1.74294 1.74428 1.74911 1.75110 1.76437 1.76603 1.76833 1.77140 1.77623 1.78398 1.78947 1.79461 1.79975 1.80071 1.80421 1.81185 1.82101 1.82436 1.83239 1.83640 1.84658 1.85606 1.86179 1.86806 1.87401 1.87691 1.87841 1.88268 1.88548 1.88794 1.89723 1.90060 1.90304 1.91125 1.91378 1.91959 1.92706 1.92770 1.93480 1.94119 1.94571 1.94630 1.95279 1.95694 1.96156 1.96879 1.97434 1.98005 1.98167 1.98351 1.98549 1.98977 1.99675 2.00485 2.00674 2.01277 2.02075 2.02261 2.02905 2.03800 2.04776 2.05607 2.05904 2.06537 2.08578 2.08796 2.10216 2.11608 2.12119 2.13213 2.13857 2.15870 2.16546 2.16810 2.16941 2.17489 2.18371 2.20394 2.21189 2.21935 2.22889 2.23476 2.24031 2.24236 2.24680 2.24985 2.25450 2.25709 2.26275 2.27290 2.28243 2.28430 2.28912 2.29303 2.29496 2.29645 2.29852 2.30806 2.30975 2.31814 2.32534 2.33109 2.33686 2.34315 2.36172 2.36579 2.36752 2.36863 2.37268 2.37506 2.37963 2.38059 2.38279 2.38327 2.38346 2.38496 2.39794 2.41372 2.41857 2.42257 2.42796 2.43628 2.43954 2.44298 2.44813 2.45155 2.45398 2.45500 2.45929 2.45994 2.46589 2.47375 2.47449 2.48372 2.49049 2.49496 2.50315 2.50955 2.51569 2.52571 2.53022 2.53164 2.53519 2.54309 2.54820 2.56206 2.56541 2.56776 2.57158 2.57327 2.57880 2.58314 2.58623 2.59614 2.59922 2.60562 2.60887 2.61101 2.61977 2.62593 2.62878 2.63264 2.64245 2.65552 2.66159 2.66379 2.67914 2.68512 2.69026 2.69436 2.70436 2.70734 2.71189 2.71665 2.71980 2.72600 2.72828 2.73489 2.74550 2.74666 2.75696 2.76320 2.76883 2.77724 2.79841 2.81671 2.82242 2.83456 2.84638 2.86939 2.88534 2.88839 2.89876 2.90100 2.92495 2.92948 2.93802 2.98051 3.00766 3.01306 3.02797 3.04898 3.05722 3.07899 3.09046 3.12000 3.12456 3.13790 3.14145 3.17662 3.18421 3.20553 3.21451 3.21654 3.22161 3.22473 3.23850 3.23972 3.24193 3.24236 3.25002 3.27285 3.28481 3.29057 3.29314 3.31907 3.32869 3.33329 3.34917 3.35982 3.37770 3.38333 3.39382 3.41092 3.44616 3.48827 3.48929 3.49622 3.50669 3.51017 3.73568 3.75534 3.79236 3.86783 3.87442 3.88651 3.90520 7.48728 7.49242 7.49891 7.50306 7.50588 7.50757 7.52689 32.20665 -19.29036 -19.26795 -14.41490 -14.39798 -14.37990 -14.37751 -14.37596 -14.37387 -10.26221 -10.26170 -10.25805 -10.25691 -10.24714 -10.24293 -10.24265 -10.24239 -10.24166 -10.23003 -10.22837 -10.22414 -10.22189 -10.21858 -10.21786 -10.21676 -10.21650 -10.21560 -10.21358 -10.21262 -10.21111 -10.20961 -10.20878 -10.20754 -10.20619 -10.20519 -10.20480 -10.20253 -10.20001 -10.19977 -10.19645 -10.19605 -4.04169 -2.63928 -2.63700 -2.63627 -1.21574 -1.05135 -1.00028 -0.97568 -0.96477 -0.96051 -0.89773 -0.88387 -0.86835 -0.84803 -0.83337 -0.82954 -0.82140 -0.81747 -0.80283 -0.79943 -0.79070 -0.77746 -0.76324 -0.75714 -0.74355 -0.68753 -0.68659 -0.67781 -0.66636 -0.65865 -0.65538 -0.64697 -0.63831 -0.62206 -0.62062 -0.61989 -0.61304 -0.58198 -0.56887 -0.55927 -0.53841 -0.53468 -0.53344 -0.53030 -0.52660 -0.52352 -0.51978 -0.51264 -0.51024 -0.50773 -0.50235 -0.49382 -0.48082 -0.48020 -0.47757 -0.46870 -0.46200 -0.45836 -0.45438 -0.45347 -0.45186 -0.44958 -0.44613 -0.44024 -0.43646 -0.43187 -0.42920 -0.42686 -0.42346 -0.42206 -0.41996 -0.40810 -0.40416 -0.40172 -0.39440 -0.38797 -0.38167 -0.37956 -0.37548 -0.37282 -0.36690 -0.35996 -0.35062 -0.34717 -0.34148 -0.33765 -0.33605 -0.33197 -0.33042 -0.32912 -0.32678 -0.32039 -0.31699 -0.30908 -0.30738 -0.30517 -0.30362 -0.29873 -0.28569 -0.28355 -0.27853 -0.27164 -0.25237 -0.25080 -0.23711 -0.09264 -0.08673 -0.07672 -0.06741 -0.06459 -0.05563 -0.04826 -0.04358 -0.03930 -0.03498 -0.01180 -0.00320 0.00890 0.01070 0.01976 0.02232 0.02457 0.02830 0.04937 0.05819 0.07125 0.08053 0.09194 0.09463 0.09673 0.10389 0.10652 0.10720 0.10944 0.11414 0.11950 0.12222 0.12948 0.12986 0.13149 0.13582 0.13986 0.14469 0.14713 0.14812 0.15563 0.15693 0.16162 0.16397 0.16502 0.16835 0.17075 0.17167 0.17393 0.17554 0.17754 0.18132 0.18249 0.18526 0.18928 0.19388 0.19690 0.20151 0.20748 0.20908 0.21117 0.21556 0.21927 0.22179 0.22311 0.22606 0.23080 0.23493 0.24063 0.24327 0.24517 0.24794 0.25255 0.25455 0.25919 0.25963 0.26243 0.26546 0.26937 0.27472 0.27604 0.28115 0.28327 0.28598 0.28936 0.29224 0.29547 0.29729 0.30279 0.30906 0.31017 0.31296 0.31430 0.32062 0.32653 0.33077 0.33372 0.33998 0.34576 0.34665 0.34958 0.35445 0.36223 0.36803 0.37438 0.38182 0.39409 0.39662 0.39933 0.40574 0.41475 0.41747 0.42502 0.45266 0.45826 0.46951 0.47178 0.48353 0.48971 0.49828 0.50496 0.50800 0.51421 0.51521 0.51766 0.52078 0.52686 0.53075 0.53272 0.53633 0.54414 0.54687 0.55559 0.55740 0.56271 0.56739 0.57124 0.57687 0.57966 0.58267 0.58447 0.58886 0.59540 0.59699 0.60072 0.60275 0.60494 0.60615 0.61098 0.61425 0.61906 0.62078 0.62245 0.62453 0.63249 0.63413 0.63851 0.63910 0.64273 0.64392 0.64581 0.66495 0.67366 0.68391 0.68723 0.69241 0.70015 0.70178 0.70510 0.71090 0.71921 0.72376 0.72874 0.73042 0.74127 0.74435 0.75964 0.76496 0.77020 0.77854 0.78391 0.78850 0.79357 0.79445 0.79938 0.80415 0.80656 0.80838 0.81025 0.81084 0.81390 0.81770 0.81866 0.82155 0.82522 0.82627 0.83156 0.83284 0.83585 0.83797 0.84260 0.84339 0.85015 0.85344 0.85579 0.86542 0.86848 0.87320 0.87457 0.87915 0.88587 0.89112 0.89413 0.90732 0.91855 0.92300 0.93087 0.93494 0.94251 0.94744 0.94947 0.95789 0.96247 0.96845 0.97394 0.98707 0.99168 0.99451 1.00426 1.00551 1.01000 1.01778 1.01845 1.01939 1.02556 1.03266 1.03287 1.03677 1.04194 1.04891 1.05578 1.05869 1.06295 1.06928 1.07079 1.07808 1.08148 1.09408 1.10274 1.10534 1.10764 1.11131 1.12159 1.12471 1.13249 1.13370 1.14022 1.14842 1.15070 1.15714 1.16590 1.17065 1.17547 1.18230 1.18519 1.18923 1.19410 1.19866 1.20156 1.20465 1.21118 1.21291 1.21852 1.22069 1.22849 1.23233 1.23516 1.23768 1.24842 1.25433 1.25645 1.26760 1.27939 1.28470 1.28775 1.29139 1.30074 1.31635 1.32307 1.32696 1.32730 1.33097 1.33426 1.33945 1.34482 1.34640 1.34861 1.35446 1.35859 1.36841 1.37319 1.37680 1.37718 1.38295 1.38766 1.39127 1.39362 1.39494 1.39606 1.39816 1.40070 1.40451 1.40626 1.41914 1.42127 1.42514 1.42980 1.43623 1.43824 1.44244 1.44499 1.46113 1.46733 1.47249 1.48563 1.49263 1.49832 1.50829 1.51472 1.52419 1.53834 1.54974 1.56242 1.57081 1.58183 1.58431 1.60358 1.62360 1.64099 1.65871 1.67925 1.68724 1.69483 1.70724 1.71967 1.73009 1.74290 1.74428 1.74919 1.74929 1.76453 1.76486 1.76742 1.77036 1.77552 1.78224 1.78886 1.79436 1.79714 1.80069 1.80155 1.81175 1.82093 1.82421 1.83262 1.83492 1.84728 1.85534 1.85943 1.86797 1.86856 1.87657 1.87753 1.88210 1.88532 1.88808 1.89676 1.90059 1.90188 1.91072 1.91309 1.91654 1.92643 1.92690 1.93251 1.94141 1.94500 1.94644 1.95280 1.95590 1.96055 1.96851 1.97266 1.97997 1.98164 1.98322 1.98505 1.98792 1.99697 2.00495 2.00677 2.01291 2.02091 2.02303 2.02781 2.03624 2.04747 2.05486 2.05894 2.06606 2.08548 2.08762 2.09730 2.11417 2.12185 2.13114 2.13777 2.15897 2.16499 2.16798 2.17041 2.17483 2.18289 2.20383 2.21112 2.21930 2.22935 2.23494 2.24123 2.24273 2.24729 2.25018 2.25459 2.25626 2.26341 2.27474 2.28250 2.28528 2.28952 2.29340 2.29485 2.29666 2.29923 2.30971 2.31007 2.31842 2.32531 2.33138 2.33743 2.34413 2.36190 2.36603 2.36819 2.36918 2.37351 2.37521 2.37962 2.38087 2.38283 2.38348 2.38374 2.38498 2.39843 2.41364 2.41867 2.42244 2.42749 2.43206 2.43530 2.43873 2.44342 2.44884 2.45162 2.45422 2.45521 2.45969 2.46595 2.46937 2.47408 2.48378 2.49090 2.49457 2.50272 2.51082 2.51578 2.52598 2.53039 2.53189 2.53546 2.54458 2.54879 2.56221 2.56558 2.56793 2.57168 2.57340 2.57892 2.58314 2.58637 2.59622 2.59869 2.60271 2.60575 2.61144 2.61985 2.62641 2.62915 2.63285 2.64279 2.65625 2.66219 2.66465 2.67962 2.68522 2.69098 2.69517 2.70467 2.70781 2.71230 2.71677 2.72001 2.72643 2.72840 2.73510 2.74562 2.74678 2.75800 2.76358 2.76933 2.77753 2.79904 2.81709 2.82276 2.83527 2.84745 2.86975 2.88576 2.88740 2.89936 2.90126 2.92557 2.93041 2.93916 2.98132 3.00772 3.01346 3.02821 3.04975 3.05776 3.07891 3.08934 3.11020 3.12481 3.13787 3.14187 3.17730 3.18485 3.20574 3.21524 3.21696 3.22213 3.22509 3.23858 3.23975 3.24195 3.24240 3.25012 3.27317 3.28500 3.29072 3.29355 3.31940 3.32892 3.33335 3.34931 3.36029 3.37817 3.38358 3.39397 3.41113 3.44475 3.48829 3.48929 3.49644 3.50693 3.51046 3.73597 3.75577 3.79255 3.86785 3.87471 3.88663 3.90560 7.54139 7.57484 7.57776 7.57944 7.61319 7.61899 7.62543 32.14009 2-A. 1.1281 -3.7630 -1.8625 4.3476 -115.5745 -144.8672 -148.7396 -26.5014 -4.6585 -0.5754 20.8193 -8.4734 -12.3459 -26.5014 -4.6585 -0.5754 -237.5121 -75.8407 16.0204 104.6714 43.5811 -53.3134 43.8734 -113.9176 -1.9055 29.3242 -8662.3543 -5871.3254 -4047.4152 -415.3679 -125.0189 165.9822 232.8778 -228.3993 -63.5886 -2141.1901 -2838.4737 -1887.0658 -169.5812 220.4428 -274.8426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N148 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_2_OOH/Ni_31a_2_OOH.com auto generated 2 2 Version=ES64L-G09RevE.01 State=2-A HF=-1882.4767046 S2=1.722362 S2-1=0. S2A=0.775483 RMSD=4.373e-09 Dipole=-0.4438153,-1.4804655,0.7327461 Quadrupole=15.4786228,-6.2997768,-9.178846,19.7031175,-3.4634908,0.4278327 PG=C01 [X(C32H25N6Ni1O2)] 0 0.139348 -0.620628 0.061447 0 -0.576554 -0.811632 4.438325 0 -1.674327 -1.668572 4.502009 0 -2.208388 -2.179572 3.318518 0 -1.630651 -1.815702 2.099082 0 -2.115427 -2.311494 0.787957 0 -3.200585 -3.173584 0.592153 0 -3.515498 -3.558022 -0.712241 0 -2.756553 -3.098571 -1.789491 0 -1.683841 -2.238778 -1.528294 0 -0.759693 -1.68473 -2.545202 0 -0.891461 -1.932246 -3.91426 0 0.041577 -1.384513 -4.795542 0 1.081624 -0.606856 -4.287988 0 1.146776 -0.397993 -2.910411 0 0.251336 -0.918032 -2.056617 0 -1.407716 -1.86622 -0.265762 0 -0.563208 -0.973376 2.042608 0 -0.052078 -0.491825 3.18609 0 -0.127584 -0.395355 5.332506 0 -2.111019 -1.940513 5.456942 0 -3.057715 -2.851168 3.34864 0 -3.786056 -3.539015 1.426407 0 -4.352109 -4.225074 -0.888982 0 -2.991502 -3.40857 -2.800025 0 -1.706496 -2.540225 -4.288162 0 -0.045654 -1.566697 -5.861294 0 1.830227 -0.166175 -4.936051 0 1.938046 0.199198 -2.471132 0 0.803959 0.1672 3.093727 0 1.91111 0.418188 0.419827 0 1.970512 1.598233 1.098638 0 3.163283 2.249931 1.332427 0 4.348224 1.671658 0.840892 0 5.64444 2.229494 1.00024 0 6.736083 1.575359 0.472581 0 6.586386 0.346784 -0.23048 0 5.344947 -0.221621 -0.401886 0 4.201444 0.433086 0.132942 0 2.988347 -0.156786 -0.055012 0 1.019669 1.983469 1.445324 0 3.180974 3.184889 1.881908 0 5.753182 3.166647 1.536585 0 7.728764 1.997646 0.590913 0 7.466798 -0.142633 -0.633752 0 5.211405 -1.157751 -0.933766 0 -0.960889 1.162185 -0.214177 0 -0.471362 2.119599 -1.068582 0 -1.148008 3.28083 -1.351383 0 -2.409334 3.529021 -0.749123 0 -3.177885 4.697883 -0.986995 0 -4.397049 4.858964 -0.359135 0 -4.899285 3.870506 0.527372 0 -4.174472 2.724673 0.779052 0 -2.917401 2.533748 0.144561 0 -2.137718 1.372573 0.36619 0 0.493188 1.91044 -1.515349 0 -0.716337 4.004689 -2.034842 0 -2.794816 5.454748 -1.664665 0 -4.984532 5.753302 -0.542818 0 -5.860671 4.023562 1.007233 0 -4.547963 1.961161 1.455148 0 -2.506752 0.606868 1.040813 0 1.295757 -2.459354 0.096757 0 1.485488 -3.027049 1.292596 0 1.672057 -3.973338 1.095187