Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 195 C1[X(C33H26N5NiO2)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 557.0787999999999 2 2 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;53,54,52,55,50,49,57,51,56,48;1;66,65/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;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;2.1/rA:67NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHO1OH/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;s40;s1;s48;s49;s50;s51;s52;s53;s54;s51s55;s48s56;s49;s50;s52;s53;s54;s55;s57;;s65;s66;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408635/Gau-83154.inp" -scrdir="/localscratch/408635/" chk=Ni_31a_4_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_4_OOH/Ni_31a_4_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 67 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 12 1 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 12.0000000 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 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 0 1 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 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= 32385 NPrTT= 178123 LenC2= 24406 LenP2D= 72888. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 747 RedAO= T EigKep= 2.19D-04 NBF= 747 NBsUse= 747 1.00D-06 EigRej= -1.00D+00 NBFU= 747 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 47 58 59 60 61 62 63 64 67 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 40 49 50 51 52 53 54 55 56 57 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 65 66 6-31+g(d) 16 17 18 31 48 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 6 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 1 No pseudopotential on this center. 48 7 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 6 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 1 No pseudopotential on this center. 65 8 No pseudopotential on this center. 66 8 No pseudopotential on this center. 67 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 596 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 67 67 67 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 C33H26N5NiO2(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 0 557.0787999999999 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;53,54,52,55,50,49,57,51,56,48;1;66,65/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;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;2.1/rA:67NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHO1OH/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;s40;s1;s48;s49;s50;s51;s52;s53;s54;s51s55;s48s56;s49;s50;s52;s53;s54;s55;s57;;s65;s66;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1006444 0.0718733 0.0665480 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= 724 741 742 748 749 MxSgAt= 67 MxSgA2= 67. 1 open 1 1 1 -1866.45680295086 -1866.46215473625 -0.005351785386 -1866.46681915825 -0.004664422002 -1866.46771635579 -0.000897197536 -1866.46782936091 -0.000113005121 -1866.46783731395 -0.000007953046 -1866.46784071233 -0.000003398375 -1866.46784217254 -0.000001460212 -1866.46784289258 -0.000000720043 -1866.46784335565 -0.000000463066 -1866.46784362168 -0.000000266030 -1866.46784376305 -0.000000141366 -1866.46784379238 -0.000000029331 -1866.46784379688 -0.000000004504 -1866.46784379978 -0.000000002899 -1866.46784380151 -0.000000001733 -1866.46784380232 -0.000000000807 -1866.46784380269 -0.000000000368 -1866.46784380282 -0.000000000134 -1866.46784380280 0.000000000023 -1866.46784380358 -0.000000000778 -1866.46784380 21 1.6879 1.790916068366e+03 -1.442515980460e+04 5.700299852676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1925301 IEndB= 1925301 NGot= 13421772800 MDV= 13420479780 LenX= 13420479780 LenY= 13419851724 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. 1.6879 alpha 141 142 143 144 145 146 147 148 149 150 151 O O O O O O V V V V V -0.272218 -0.270290 -0.256138 -0.251115 -0.238829 -0.235810 -0.158511 -0.086593 -0.077372 -0.067905 -0.064973 1.708954 3.521061 4.516284 1.276200 1.221162 1.240293 2.898679 1.624971 1.453795 1.456776 1.488764 beta 141 142 143 144 145 146 147 148 149 150 151 O O O O O V V V V V V -0.273562 -0.270738 -0.251071 -0.238705 -0.235930 -0.087581 -0.076998 -0.068320 -0.067451 -0.064083 -0.056138 1.540682 1.459810 1.270276 1.242903 1.224074 2.068740 1.466153 5.685824 2.770373 2.028978 7.561681 1.790916068366D+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 67 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 C H 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 13 1 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 0.00276 -0.00034 0.00146 -0.00126 -0.00154 0.00171 -0.00009 0.00172 -0.00141 -0.00143 0.00147 -0.00035 0.00278 -0.00127 0.09760 0.07177 0.09744 -0.00089 0.00021 0.00004 0.00039 0.00029 0.00003 0.00031 0.00039 0.00004 0.00020 0.00091 0.00097 0.08062 -0.00090 0.00208 -0.00060 0.00026 -0.00037 0.00041 0.00000 0.00208 -0.00217 0.00068 0.00012 -0.00004 0.00004 0.00001 0.00003 0.00063 0.10758 -0.00043 0.00279 -0.00068 0.00037 -0.00042 0.00045 -0.00003 0.00312 -0.00136 0.00076 0.00023 -0.00003 0.00004 0.00001 0.00004 0.00097 -0.06667 -0.07265 0.00649 -0.00069 3.10686 -0.38311 1.64517 -1.41318 -1.73074 1.92707 -0.10544 1.93635 -1.58950 -1.60644 1.65804 -0.38895 3.13045 -1.42219 31.53348 23.18815 31.48432 -1.00056 0.92979 0.19449 1.74138 1.29722 0.12251 1.38450 1.76105 0.16908 0.89369 4.06963 4.32007 26.04808 -1.01313 2.33559 -0.67199 0.29280 -0.41111 0.45944 0.00061 2.34300 -2.44305 3.04961 0.54547 -0.17607 0.15875 0.04359 0.13154 2.79382 34.75881 -0.48529 3.13853 -0.75900 0.41235 -0.46832 0.50865 -0.03246 3.50970 -1.52636 3.38351 1.02834 -0.13577 0.18230 0.06563 0.16472 4.32426 40.41692 44.04125 28.98946 -0.00025 1.10861 -0.13670 0.58704 -0.50426 -0.61757 0.68763 -0.03762 0.69094 -0.56717 -0.57322 0.59163 -0.13879 1.11702 -0.50747 11.25193 8.27411 11.23439 -0.35702 0.33177 0.06940 0.62137 0.46288 0.04371 0.49402 0.62839 0.06033 0.31889 1.45215 1.54151 9.29460 -0.36151 0.83340 -0.23978 0.10448 -0.14669 0.16394 0.00022 0.83604 -0.87174 1.08818 0.19464 -0.06282 0.05665 0.01555 0.04694 0.99690 12.40281 -0.17316 1.11991 -0.27083 0.14714 -0.16711 0.18150 -0.01158 1.25235 -0.54464 1.20732 0.36694 -0.04845 0.06505 0.02342 0.05878 1.54300 14.42176 15.71501 10.34416 -0.00023 1.03634 -0.12779 0.54877 -0.47139 -0.57731 0.64280 -0.03517 0.64590 -0.53020 -0.53585 0.55306 -0.12974 1.04421 -0.47439 10.51844 7.73473 10.50204 -0.33375 0.31014 0.06488 0.58086 0.43270 0.04086 0.46182 0.58742 0.05640 0.29810 1.35748 1.44102 8.68870 -0.33795 0.77907 -0.22415 0.09767 -0.13713 0.15325 0.00020 0.78154 -0.81491 1.01724 0.18195 -0.05873 0.05295 0.01454 0.04388 0.93192 11.59429 -0.16188 1.04690 -0.25318 0.13755 -0.15621 0.16967 -0.01083 1.17071 -0.50914 1.12862 0.34302 -0.04529 0.06081 0.02189 0.05494 1.44242 13.48163 14.69058 9.66984 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 67 -0.007062 -0.003950 -0.001559 -0.003474 0.001442 0.001167 0.001705 0.001403 0.003277 0.005601 0.001781 -0.001944 -0.001588 -0.003695 -0.007543 -0.055907 0.062421 -0.089201 -0.003196 -0.000673 -0.000767 -0.000852 0.000048 0.000441 0.000527 -0.000439 -0.000720 -0.001279 -0.003536 0.001462 0.103592 0.002710 0.002283 0.004872 0.000434 0.002185 0.000613 0.003711 0.006486 0.026740 -0.005097 0.000302 0.000749 0.000534 0.000704 0.001421 0.014029 -0.031604 -0.010198 -0.003448 -0.000335 -0.000416 0.000367 0.000346 0.001587 0.000607 0.011215 -0.007862 -0.001850 -0.000440 0.000065 0.000439 0.001474 0.008882 -2.077408 -1.120915 0.025292 -0.095060 -0.003165 -0.003587 -0.001648 -0.008153 -0.009037 0.000945 -0.001951 -0.000011 -0.010071 -0.006809 -0.001796 -0.003713 -0.003519 -0.013382 -0.078375 0.019691 -0.067192 -0.012724 -0.001620 -0.000677 -0.000368 0.000265 0.000107 0.000076 -0.000399 -0.000695 -0.001740 -0.008237 -0.007674 -0.041848 0.006785 -0.001647 -0.001545 -0.000982 -0.000145 -0.001097 -0.001106 -0.004634 -0.014272 0.009005 0.000724 -0.000314 -0.000296 -0.000446 -0.000727 -0.010374 0.113206 0.012337 0.005829 0.003092 0.000797 0.000947 0.000133 0.000332 0.003871 0.000513 0.006591 0.002251 0.000929 0.000263 0.000037 -0.000419 -0.004016 1.460554 0.701145 -0.059173 0.102122 0.007114 0.005146 0.005122 0.006711 0.007870 -0.002650 0.000547 -0.003266 0.004470 0.005028 0.003740 0.005302 0.007214 0.020925 0.134282 -0.082112 0.156393 0.015920 0.002293 0.001444 0.001220 -0.000313 -0.000548 -0.000604 0.000837 0.001415 0.003018 0.011774 0.006212 -0.061744 -0.009494 -0.000636 -0.003327 0.000548 -0.002041 0.000484 -0.002606 -0.001851 -0.012468 -0.003907 -0.001027 -0.000435 -0.000238 -0.000258 -0.000694 -0.003655 -0.081602 -0.002140 -0.002380 -0.002756 -0.000381 -0.001314 -0.000480 -0.001919 -0.004479 -0.011728 0.001271 -0.000401 -0.000488 -0.000328 -0.000476 -0.001055 -0.004867 0.616854 0.419770 0.033881 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 67 0.091754 -0.000946 0.002762 0.000995 0.014235 0.014569 0.004887 0.007076 0.004720 0.015359 0.018532 0.001650 0.003613 -0.000382 0.006726 0.011902 0.125411 0.000002 0.005682 0.000102 0.000240 0.001322 0.002161 0.001468 0.002411 0.001799 0.000532 0.000406 0.002938 0.002251 0.092379 0.011987 0.004791 0.001951 0.000488 0.000289 -0.000405 -0.001394 0.000871 -0.006397 0.007312 0.002242 0.000705 0.000002 -0.000357 -0.001711 -0.016405 -0.111973 -0.003181 -0.003055 -0.004006 -0.000461 -0.001965 -0.000690 -0.003373 -0.006528 -0.017404 0.003697 -0.000323 -0.000661 -0.000484 -0.000742 -0.001761 -0.008678 0.295298 0.246321 -0.009059 0.020293 0.001431 0.000583 -0.002441 -0.005632 -0.008138 -0.002163 0.000328 0.001348 0.010758 0.007766 0.004234 0.001097 0.001348 -0.004870 0.089552 -0.013260 -0.026126 0.011602 0.001766 0.000087 -0.001224 -0.001230 -0.000019 0.001280 0.001547 0.000334 -0.000781 -0.006715 0.010208 -0.026162 -0.004311 -0.003228 -0.000337 -0.000449 0.000257 -0.000334 0.000448 -0.000025 0.006634 -0.003588 -0.001069 -0.000338 -0.000038 0.000027 -0.000163 0.000677 -0.037984 0.003054 -0.003275 0.001144 -0.001237 0.001515 -0.000708 0.002556 -0.001400 0.011551 0.003206 -0.000112 -0.000247 0.000050 0.000210 0.001077 0.007770 -1.452216 -0.815515 -0.009581 -0.085287 -0.002585 -0.002733 -0.004301 -0.011256 -0.007183 -0.002210 -0.001124 0.001115 0.002031 0.005692 0.003406 0.001527 0.002168 -0.002511 0.044737 -0.013070 -0.066072 -0.000830 -0.000522 -0.000930 -0.002129 -0.001640 -0.000174 0.001087 0.001666 0.000768 0.000264 -0.003284 0.000320 -0.002014 -0.010054 -0.000032 -0.001928 0.000859 -0.001594 0.000760 -0.001775 0.001002 -0.006230 -0.009212 -0.001330 -0.000195 -0.000093 -0.000054 -0.000521 -0.006620 0.036977 0.017314 0.002837 0.002749 -0.000425 0.001557 -0.000912 0.000556 -0.000307 0.002023 0.012419 0.002533 0.000588 0.000092 -0.000211 -0.000656 -0.003694 0.116723 0.122560 -0.014364 -0.4798 0.829 0.2874 0.8694 0.4052 0.2827 -0.1179 -0.3855 0.9151 -0.1777 0.0423 0.1354 8.489 -2.02 -6.469 3.029 -0.721 -2.308 2.832 -0.674 -2.158 1 Ni 61 0.8042 0.5934 0.0327 -0.5789 0.7697 0.2691 0.1345 -0.2354 0.9625 -0.0046 -0.0034 0.0079 -0.616 -0.45 1.066 -0.22 -0.161 0.381 -0.205 -0.15 0.356 2 C 13 -0.5261 0.8198 0.2262 0.8499 0.4974 0.1739 -0.0301 -0.2837 0.9584 -0.0061 2.0E-4 0.0059 -0.82 0.024 0.797 -0.293 0.008 0.284 -0.274 0.008 0.266 3 C 13 0.9047 0.2424 0.3505 -0.3607 0.8734 0.3271 -0.2268 -0.4223 0.8776 -0.0042 -0.0037 0.0078 -0.557 -0.492 1.05 -0.199 -0.176 0.375 -0.186 -0.164 0.35 4 C 13 -0.4912 0.8347 0.2492 0.6623 0.1721 0.7292 -0.5658 -0.5232 0.6373 -0.0199 -0.0011 0.021 -2.669 -0.142 2.811 -0.952 -0.051 1.003 -0.89 -0.047 0.938 5 C 13 -0.5639 0.8244 0.0488 0.5551 0.3346 0.7616 -0.6115 -0.4566 0.6463 -0.0194 -0.0012 0.0206 -2.607 -0.163 2.77 -0.93 -0.058 0.989 -0.87 -0.054 0.924 6 C 13 -0.2804 0.6324 0.7221 0.6595 -0.4197 0.6236 0.6975 0.6511 -0.2994 -0.0037 -0.0035 0.0072 -0.503 -0.463 0.966 -0.179 -0.165 0.345 -0.168 -0.154 0.322 7 C 13 -0.6118 0.7801 0.1308 0.135 -0.06 0.989 0.7794 0.6228 -0.0686 -0.0077 7.0E-4 0.007 -1.032 0.089 0.943 -0.368 0.032 0.337 -0.344 0.03 0.315 8 C 13 0.1283 -0.4413 0.8881 -0.583 0.6909 0.4275 0.8023 0.5727 0.1687 -0.0036 -0.0033 0.0069 -0.487 -0.443 0.93 -0.174 -0.158 0.332 -0.162 -0.148 0.31 9 C 13 -0.5571 0.8115 0.1763 -0.3564 -0.4254 0.8319 0.7501 0.4006 0.5262 -0.0202 -0.0012 0.0214 -2.707 -0.158 2.865 -0.966 -0.056 1.022 -0.903 -0.053 0.956 10 C 13 -0.6252 0.7803 0.0156 -0.377 -0.3194 0.8694 0.6834 0.5377 0.4938 -0.0215 -4.0E-4 0.022 -2.891 -0.058 2.949 -1.032 -0.021 1.052 -0.964 -0.019 0.984 11 C 13 0.8479 0.1408 -0.5111 -0.3075 0.9159 -0.2578 0.4318 0.3758 0.8199 -0.0042 -0.0033 0.0075 -0.566 -0.444 1.011 -0.202 -0.158 0.361 -0.189 -0.148 0.337 12 C 13 -0.5889 0.8067 -0.0499 0.7684 0.5396 -0.3441 0.2506 0.2409 0.9376 -0.0064 5.0E-4 0.006 -0.865 0.062 0.803 -0.309 0.022 0.287 -0.288 0.021 0.268 13 C 13 0.6722 0.7104 -0.2085 0.7323 -0.6794 0.0464 0.1087 0.1839 0.9769 -0.0045 -0.0033 0.0078 -0.606 -0.437 1.043 -0.216 -0.156 0.372 -0.202 -0.146 0.348 14 C 13 -0.5533 0.8328 -0.0156 0.8124 0.5437 0.2109 -0.1841 -0.1041 0.9774 -0.0178 -0.0043 0.0221 -2.389 -0.578 2.967 -0.852 -0.206 1.059 -0.797 -0.193 0.99 15 C 13 0.7465 0.5347 -0.3961 -0.5598 0.8264 0.0605 0.3597 0.1765 0.9162 -0.0949 -0.0832 0.1781 -3.66 -3.207 6.867 -1.306 -1.144 2.45 -1.221 -1.07 2.291 16 N 14 -0.5697 0.7197 0.3968 0.3083 -0.2604 0.915 0.7618 0.6436 -0.0735 -0.0868 -0.0829 0.1696 -3.347 -3.196 6.543 -1.194 -1.14 2.335 -1.116 -1.066 2.182 17 N 14 0.8387 0.4993 0.2175 -0.5364 0.8265 0.1711 -0.0944 -0.2602 0.9609 -0.096 -0.0809 0.1768 -3.702 -3.119 6.821 -1.321 -1.113 2.434 -1.235 -1.04 2.275 18 N 14 -0.53 0.8216 0.2101 0.7282 0.5679 -0.3836 0.4344 0.0503 0.8993 -0.0166 -0.0049 0.0215 -2.228 -0.654 2.882 -0.795 -0.234 1.028 -0.743 -0.218 0.961 19 C 13 -0.5254 0.7885 0.3195 0.7426 0.6083 -0.2801 0.4153 -0.0901 0.9052 -0.0019 -0.0013 0.0032 -1.014 -0.67 1.684 -0.362 -0.239 0.601 -0.338 -0.224 0.562 20 H 1 -0.5225 0.7982 0.2998 0.8527 0.4887 0.1849 -0.001 -0.3522 0.9359 -0.0012 -6.0E-4 0.0018 -0.631 -0.326 0.957 -0.225 -0.116 0.342 -0.211 -0.109 0.319 21 H 1 -0.5328 0.7878 0.309 0.7549 0.2776 0.5942 -0.3823 -0.5499 0.7426 -0.0021 -0.0013 0.0034 -1.119 -0.709 1.828 -0.399 -0.253 0.652 -0.373 -0.237 0.61 22 H 1 -0.6012 0.7493 0.2776 0.5393 0.1241 0.8329 0.5897 0.6505 -0.4787 -0.0021 -0.0014 0.0034 -1.108 -0.722 1.831 -0.395 -0.258 0.653 -0.37 -0.241 0.611 23 H 1 -0.6505 0.7398 0.1721 0.1562 -0.0914 0.9835 0.7433 0.6666 -0.0562 -0.0012 -5.0E-4 0.0018 -0.653 -0.285 0.939 -0.233 -0.102 0.335 -0.218 -0.095 0.313 24 H 1 -0.6878 0.7233 0.0618 -0.2401 -0.3069 0.921 0.6851 0.6186 0.3847 -0.0021 -0.0013 0.0034 -1.133 -0.694 1.826 -0.404 -0.247 0.652 -0.378 -0.231 0.609 25 H 1 -0.6905 0.722 -0.0441 -0.5031 -0.4355 0.7465 0.5198 0.5376 0.6639 -0.0022 -0.0012 0.0034 -1.185 -0.628 1.813 -0.423 -0.224 0.647 -0.395 -0.209 0.605 26 H 1 -0.6372 0.7584 -0.1371 0.7456 0.5615 -0.3589 0.1952 0.3309 0.9233 -0.0013 -5.0E-4 0.0018 -0.684 -0.256 0.939 -0.244 -0.091 0.335 -0.228 -0.085 0.313 27 H 1 -0.5571 0.8205 -0.1285 0.813 0.5704 0.1174 -0.1696 0.0391 0.9847 -0.0021 -0.0011 0.0032 -1.097 -0.591 1.688 -0.392 -0.211 0.602 -0.366 -0.197 0.563 28 H 1 -0.4299 0.9029 0.0036 0.8284 0.3928 0.3994 -0.3592 -0.1747 0.9168 -0.0096 -0.0054 0.015 -5.149 -2.871 8.019 -1.837 -1.024 2.862 -1.717 -0.958 2.675 29 H 1 -0.4837 0.8186 0.3097 0.6133 0.5695 -0.5473 0.6244 0.0748 0.7775 -0.0089 -0.0056 0.0144 -4.74 -2.965 7.705 -1.691 -1.058 2.749 -1.581 -0.989 2.57 30 H 1 -0.4413 0.8278 -0.3465 -0.0545 0.3607 0.9311 0.8957 0.4297 -0.1141 -0.0902 -0.061 0.1512 -3.481 -2.352 5.833 -1.242 -0.839 2.081 -1.161 -0.785 1.946 31 N 14 -0.1148 0.4775 0.8711 0.8071 -0.4664 0.3621 0.5792 0.7446 -0.3318 -0.0144 -0.0062 0.0206 -1.937 -0.826 2.763 -0.691 -0.295 0.986 -0.646 -0.275 0.922 32 C 13 -0.5895 0.7131 -0.3795 0.0802 0.5191 0.8509 0.8038 0.4712 -0.3632 -0.0056 -0.001 0.0065 -0.75 -0.129 0.879 -0.268 -0.046 0.314 -0.25 -0.043 0.293 33 C 13 -0.0876 0.5675 0.8187 -0.2947 0.7703 -0.5655 0.9516 0.2907 -0.0998 -0.0046 -9.0E-4 0.0055 -0.621 -0.117 0.738 -0.222 -0.042 0.264 -0.207 -0.039 0.246 34 C 13 -0.3021 0.8591 -0.4131 0.8502 0.4389 0.2909 -0.4312 0.2633 0.863 -0.0016 5.0E-4 0.001 -0.21 0.071 0.139 -0.075 0.025 0.05 -0.07 0.024 0.046 35 C 13 -0.0709 0.4951 0.8659 -0.0844 0.862 -0.4998 0.9939 0.1085 0.0194 -0.003 8.0E-4 0.0022 -0.399 0.101 0.298 -0.142 0.036 0.106 -0.133 0.034 0.099 36 C 13 0.1273 0.9295 -0.3461 0.7531 0.1364 0.6435 -0.6454 0.3425 0.6827 -0.0014 3.0E-4 0.0012 -0.193 0.034 0.159 -0.069 0.012 0.057 -0.064 0.011 0.053 37 C 13 0.0566 0.5688 0.8205 0.3205 0.768 -0.5545 0.9456 -0.2943 0.1388 -0.0038 -4.0E-4 0.0042 -0.511 -0.054 0.565 -0.182 -0.019 0.202 -0.17 -0.018 0.188 38 C 13 -0.0726 0.9507 -0.3015 -0.0296 0.3001 0.9534 0.9969 0.0782 0.0063 -0.005 -0.0015 0.0066 -0.673 -0.206 0.879 -0.24 -0.074 0.314 -0.225 -0.069 0.293 39 C 13 0.0125 0.7619 0.6475 -0.2465 -0.6253 0.7405 0.9691 -0.1688 0.18 -0.0197 -0.0094 0.0291 -2.64 -1.264 3.903 -0.942 -0.451 1.393 -0.88 -0.421 1.302 40 C 13 -0.2586 0.5266 0.8098 0.901 -0.1707 0.3987 0.3482 0.8328 -0.4304 -0.0088 -0.0081 0.0168 -4.67 -4.306 8.976 -1.666 -1.537 3.203 -1.558 -1.436 2.994 41 H 1 -0.4544 0.6944 0.5579 0.6365 -0.1851 0.7487 0.6232 0.6954 -0.3579 -0.0018 -0.0016 0.0034 -0.966 -0.857 1.824 -0.345 -0.306 0.651 -0.322 -0.286 0.608 42 H 1 -0.4087 0.8986 0.1597 0.2788 -0.0437 0.9594 0.869 0.4366 -0.2326 -7.0E-4 -5.0E-4 0.0012 -0.357 -0.28 0.637 -0.127 -0.1 0.227 -0.119 -0.093 0.212 43 H 1 0.023 0.8028 0.5958 0.0445 -0.5962 0.8016 0.9987 0.0081 -0.0494 -4.0E-4 -2.0E-4 5.0E-4 -0.195 -0.091 0.286 -0.069 -0.033 0.102 -0.065 -0.03 0.095 44 H 1 0.267 0.9523 0.148 -0.0774 -0.1319 0.9882 0.9606 -0.2753 0.0385 -6.0E-4 -3.0E-4 8.0E-4 -0.296 -0.135 0.431 -0.106 -0.048 0.154 -0.099 -0.045 0.144 45 H 1 0.4337 0.8056 0.4037 -0.2265 -0.3362 0.9141 0.8721 -0.4879 0.0367 -0.0019 -5.0E-4 0.0024 -1.019 -0.246 1.265 -0.364 -0.088 0.451 -0.34 -0.082 0.422 46 H 1 0.4012 0.858 0.3207 -0.2664 -0.2257 0.9371 0.8764 -0.4613 0.138 -0.0205 -0.0023 0.0228 -10.948 -1.202 12.15 -3.906 -0.429 4.335 -3.652 -0.401 4.053 47 H 1 0.6927 0.2375 0.681 -0.5394 -0.4563 0.7077 -0.4788 0.8575 0.188 -0.1073 -0.0765 0.1838 -4.14 -2.95 7.09 -1.477 -1.053 2.53 -1.381 -0.984 2.365 48 N 14 -0.5604 -0.47 0.682 0.8277 -0.2896 0.4807 -0.0284 0.8338 0.5513 -0.0166 -0.0073 0.0239 -2.225 -0.981 3.206 -0.794 -0.35 1.144 -0.742 -0.327 1.069 49 C 13 0.7812 0.0514 0.6222 -0.5298 -0.4727 0.7042 -0.3303 0.8797 0.3421 -0.0063 -0.0018 0.0081 -0.84 -0.244 1.084 -0.3 -0.087 0.387 -0.28 -0.082 0.362 50 C 13 -0.5278 -0.4738 0.7049 0.6913 0.2426 0.6806 -0.4935 0.8466 0.1995 -0.0055 -6.0E-4 0.0061 -0.733 -0.082 0.815 -0.261 -0.029 0.291 -0.244 -0.027 0.272 51 C 13 0.6934 0.2356 0.6809 -0.6606 -0.1694 0.7313 -0.2877 0.957 -0.0382 -0.0018 8.0E-4 0.001 -0.24 0.112 0.128 -0.086 0.04 0.046 -0.08 0.037 0.043 52 C 13 -0.5215 -0.4789 0.7062 0.582 0.4056 0.7048 -0.624 0.7786 0.0671 -0.0035 8.0E-4 0.0027 -0.468 0.112 0.356 -0.167 0.04 0.127 -0.156 0.037 0.119 53 C 13 0.4463 0.5442 0.7104 -0.5716 -0.4374 0.6942 -0.6885 0.7159 -0.1159 -0.0016 7.0E-4 9.0E-4 -0.218 0.091 0.127 -0.078 0.032 0.045 -0.073 0.03 0.042 54 C 13 -0.5578 -0.4767 0.6794 0.2611 0.6762 0.6889 0.7878 -0.5617 0.2528 -0.0044 -4.0E-4 0.0048 -0.592 -0.054 0.646 -0.211 -0.019 0.23 -0.197 -0.018 0.215 55 C 13 0.5738 0.4102 0.7088 -0.5371 -0.4649 0.7038 -0.6183 0.7846 0.0464 -0.0058 -0.0032 0.009 -0.777 -0.43 1.207 -0.277 -0.154 0.431 -0.259 -0.144 0.403 56 C 13 -0.5095 -0.474 0.7182 0.2829 0.6959 0.66 0.8126 -0.5395 0.2204 -0.0213 -0.0046 0.0259 -2.853 -0.623 3.476 -1.018 -0.222 1.24 -0.952 -0.208 1.159 57 C 13 0.7277 0.3141 -0.6097 0.6594 -0.5651 0.4959 0.1888 0.7629 0.6183 -0.009 -0.0086 0.0176 -4.776 -4.599 9.376 -1.704 -1.641 3.345 -1.593 -1.534 3.127 58 H 1 -0.5433 -0.4614 0.7014 0.8374 -0.2391 0.4915 -0.0591 0.8544 0.5163 -0.002 -0.0018 0.0038 -1.056 -0.973 2.03 -0.377 -0.347 0.724 -0.352 -0.325 0.677 59 H 1 0.8169 0.1274 0.5625 -0.4535 -0.4607 0.763 -0.3564 0.8784 0.3185 -7.0E-4 -7.0E-4 0.0014 -0.381 -0.372 0.753 -0.136 -0.133 0.269 -0.127 -0.124 0.251 60 H 1 -0.5303 -0.4665 0.7079 0.5686 0.4236 0.7051 -0.6288 0.7765 0.0406 -4.0E-4 -2.0E-4 7.0E-4 -0.228 -0.124 0.352 -0.081 -0.044 0.126 -0.076 -0.041 0.117 61 H 1 0.3212 0.6353 0.7023 -0.5413 -0.4853 0.6866 0.777 -0.6007 0.188 -6.0E-4 -5.0E-4 0.0011 -0.304 -0.263 0.567 -0.109 -0.094 0.202 -0.102 -0.088 0.189 62 H 1 0.3583 0.8443 0.3984 -0.4501 -0.2177 0.866 0.8179 -0.4897 0.302 -0.0015 -0.0015 0.0029 -0.788 -0.774 1.561 -0.281 -0.276 0.557 -0.263 -0.258 0.521 63 H 1 0.5558 0.5931 -0.5825 0.0216 0.6902 0.7233 0.831 -0.4147 0.3708 -0.0085 -0.0082 0.0167 -4.546 -4.353 8.9 -1.622 -1.553 3.176 -1.516 -1.452 2.969 64 H 1 0.914 -0.0754 0.3986 -0.396 0.0471 0.917 0.0879 0.996 -0.0132 -2.7351 1.25 1.4851 197.911 -90.451 -107.459 70.619 -32.275 -38.344 66.016 -30.171 -35.845 65 O 17 0.911 -0.1235 0.3935 0.2415 0.9332 -0.2662 -0.3344 0.3375 0.8799 -1.5066 0.7299 0.7767 109.015 -52.817 -56.198 38.899 -18.846 -20.053 36.364 -17.618 -18.746 66 O 17 PT9145.200S 2019-09-20T01:02:30.000+01:00 -19.28181 -19.25151 -14.38324 -14.37929 -14.37828 -14.37687 -14.37642 -10.26257 -10.26233 -10.25796 -10.25737 -10.24271 -10.24262 -10.24254 -10.24229 -10.23060 -10.22984 -10.22215 -10.21846 -10.21800 -10.21714 -10.21698 -10.21613 -10.21549 -10.21357 -10.21293 -10.21176 -10.21110 -10.20960 -10.20924 -10.20317 -10.20254 -10.20016 -10.19996 -10.19990 -10.19969 -10.19668 -10.19642 -10.19631 -10.19605 -4.14526 -2.74861 -2.74627 -2.74528 -1.18927 -1.00285 -0.97795 -0.96947 -0.96583 -0.96302 -0.86914 -0.86845 -0.86198 -0.83412 -0.83040 -0.82215 -0.81840 -0.80011 -0.79966 -0.79138 -0.77882 -0.77716 -0.75773 -0.74442 -0.74349 -0.68754 -0.67877 -0.66148 -0.65783 -0.65615 -0.64773 -0.63937 -0.63880 -0.62215 -0.62097 -0.61337 -0.61314 -0.57288 -0.56791 -0.53626 -0.53507 -0.53394 -0.53191 -0.52931 -0.52761 -0.51630 -0.51491 -0.50884 -0.50517 -0.50360 -0.49502 -0.48168 -0.47737 -0.47148 -0.46727 -0.46283 -0.45988 -0.45711 -0.45399 -0.45230 -0.45151 -0.44893 -0.44471 -0.43879 -0.43495 -0.43298 -0.43058 -0.42768 -0.42600 -0.42261 -0.42009 -0.41155 -0.40923 -0.40633 -0.39979 -0.39704 -0.39523 -0.38413 -0.38262 -0.37777 -0.37723 -0.37190 -0.36944 -0.36473 -0.35834 -0.35558 -0.35257 -0.34753 -0.34590 -0.32679 -0.32537 -0.32087 -0.31870 -0.31483 -0.30815 -0.30643 -0.30492 -0.30438 -0.28070 -0.27488 -0.27222 -0.27029 -0.25614 -0.25111 -0.23883 -0.23581 -0.15851 -0.08659 -0.07737 -0.06790 -0.06497 -0.04417 -0.04152 -0.03893 -0.03324 -0.01185 0.00683 0.01080 0.01575 0.02000 0.02443 0.02576 0.02974 0.05780 0.06820 0.07286 0.08505 0.09361 0.09757 0.09937 0.10706 0.10753 0.10911 0.11364 0.11892 0.12219 0.12943 0.13070 0.13186 0.13455 0.13977 0.14268 0.14757 0.14876 0.15236 0.15851 0.16041 0.16251 0.16552 0.17153 0.17227 0.17539 0.17590 0.17718 0.18164 0.18246 0.18526 0.18643 0.19135 0.19342 0.19705 0.20237 0.20507 0.20839 0.21050 0.21576 0.21843 0.22105 0.22403 0.22633 0.23034 0.23424 0.23724 0.24222 0.24665 0.25164 0.25267 0.25591 0.25865 0.26023 0.26526 0.27011 0.27100 0.27394 0.27807 0.28011 0.28467 0.28911 0.28960 0.29366 0.29897 0.30206 0.30371 0.30548 0.31277 0.31656 0.31897 0.32568 0.33007 0.33166 0.33684 0.33755 0.34456 0.35401 0.35953 0.36299 0.36809 0.37592 0.38531 0.39382 0.39759 0.40243 0.40910 0.41587 0.42500 0.44711 0.45507 0.46516 0.46928 0.47667 0.49261 0.49903 0.50543 0.50922 0.51247 0.51329 0.51728 0.52021 0.52107 0.52639 0.52829 0.53055 0.53259 0.54534 0.54952 0.55666 0.55989 0.56664 0.56937 0.57018 0.57397 0.57623 0.57916 0.58327 0.58516 0.58889 0.59917 0.60113 0.60299 0.60545 0.60595 0.61063 0.61645 0.61808 0.61918 0.62136 0.62448 0.62816 0.63338 0.63424 0.63713 0.63745 0.64366 0.64503 0.64926 0.65888 0.66974 0.68463 0.68813 0.69188 0.70057 0.70264 0.70548 0.70776 0.71339 0.72483 0.73116 0.73547 0.74168 0.74887 0.75519 0.75888 0.77025 0.77729 0.78185 0.78997 0.79199 0.79958 0.80205 0.80447 0.80896 0.81012 0.81112 0.81287 0.81630 0.81649 0.81906 0.82459 0.82637 0.83164 0.83354 0.83545 0.83556 0.84138 0.84525 0.84581 0.85268 0.85570 0.86260 0.86361 0.86951 0.87345 0.87813 0.88386 0.89564 0.89705 0.90175 0.90810 0.91738 0.92252 0.92795 0.93707 0.93931 0.94314 0.94766 0.95166 0.96118 0.97137 0.97628 0.98186 0.98785 0.99009 0.99822 1.00047 1.00902 1.01150 1.01708 1.01886 1.02345 1.02725 1.03561 1.03763 1.04695 1.05017 1.05609 1.05775 1.06240 1.06580 1.07160 1.07690 1.08113 1.08793 1.09498 1.10238 1.10444 1.11269 1.12388 1.13135 1.13424 1.13564 1.14472 1.15891 1.16150 1.16699 1.16738 1.17651 1.17910 1.18500 1.18845 1.19555 1.19783 1.20043 1.20753 1.20810 1.21620 1.21753 1.22752 1.22960 1.23285 1.23455 1.23926 1.24440 1.25255 1.25644 1.26846 1.26856 1.28638 1.28784 1.30335 1.30864 1.31693 1.31968 1.32291 1.32540 1.33108 1.33762 1.34046 1.34279 1.34657 1.35072 1.35508 1.35868 1.36826 1.37167 1.37686 1.38122 1.38185 1.38481 1.38852 1.38960 1.39544 1.39805 1.39939 1.40140 1.40190 1.40419 1.41177 1.42098 1.42473 1.42963 1.43309 1.43609 1.43747 1.44205 1.44916 1.46580 1.47687 1.48157 1.49934 1.50260 1.51042 1.51302 1.53015 1.53314 1.54484 1.54988 1.56482 1.56812 1.58294 1.59252 1.61359 1.62455 1.66093 1.67157 1.68057 1.69166 1.70830 1.71869 1.73082 1.73954 1.74399 1.74539 1.75107 1.75460 1.76601 1.76750 1.77092 1.77568 1.78087 1.78688 1.79528 1.79686 1.80031 1.80395 1.81639 1.82024 1.82350 1.82881 1.84184 1.84458 1.85698 1.86069 1.86197 1.86729 1.87447 1.87952 1.88097 1.88349 1.88801 1.89228 1.89681 1.90284 1.90401 1.91674 1.92210 1.92355 1.92688 1.93389 1.94261 1.94386 1.94701 1.95121 1.95528 1.96332 1.96870 1.97195 1.97990 1.98414 1.98528 1.98594 1.98981 2.00013 2.00214 2.00854 2.01206 2.01778 2.02293 2.02960 2.03364 2.04942 2.05643 2.05860 2.06559 2.08371 2.08592 2.09794 2.10880 2.11551 2.12659 2.12837 2.13988 2.14420 2.15621 2.16268 2.16534 2.17428 2.20070 2.20918 2.21017 2.22086 2.22903 2.23133 2.23709 2.24005 2.24595 2.24891 2.25045 2.26117 2.26496 2.27277 2.28139 2.28212 2.28828 2.29044 2.29272 2.29858 2.30263 2.30672 2.31480 2.31748 2.32312 2.32718 2.33597 2.35323 2.36340 2.36661 2.36889 2.37007 2.37230 2.37547 2.38085 2.38189 2.38277 2.38447 2.38505 2.39652 2.41227 2.41789 2.42073 2.42281 2.42703 2.43852 2.44245 2.44745 2.44985 2.45153 2.45446 2.45628 2.45936 2.46194 2.47148 2.47401 2.48177 2.48874 2.49185 2.49932 2.50480 2.51814 2.52363 2.52689 2.52957 2.53470 2.53629 2.54225 2.55214 2.56027 2.56327 2.56513 2.56714 2.57239 2.57796 2.57914 2.59384 2.60050 2.60428 2.60516 2.61042 2.61573 2.62063 2.62141 2.62522 2.62683 2.63946 2.65242 2.66036 2.66258 2.66985 2.67413 2.68532 2.69258 2.69755 2.70605 2.71059 2.71211 2.71863 2.72022 2.72749 2.73425 2.73625 2.74513 2.74582 2.75801 2.76218 2.76946 2.77466 2.79446 2.81400 2.81846 2.83377 2.84653 2.88009 2.88409 2.89053 2.89628 2.90221 2.91914 2.92792 2.93150 2.95874 3.01584 3.02427 3.02837 3.05036 3.05493 3.08157 3.08947 3.12179 3.12593 3.13853 3.14198 3.17583 3.18542 3.21238 3.21398 3.21649 3.21991 3.22252 3.23834 3.23995 3.24166 3.24232 3.24931 3.27226 3.27945 3.28429 3.29200 3.31855 3.32831 3.34568 3.34746 3.35943 3.37722 3.38057 3.38447 3.41043 3.44111 3.48344 3.48838 3.49122 3.50279 3.50852 3.51013 3.75363 3.75669 3.79213 3.87435 3.88535 3.88723 3.90473 7.48663 7.49168 7.49877 7.50155 7.50528 7.50714 7.52605 30.17534 -19.29129 -19.26802 -14.38165 -14.37725 -14.37623 -14.37518 -14.37417 -10.26262 -10.26238 -10.25796 -10.25736 -10.24286 -10.24274 -10.24262 -10.24237 -10.23066 -10.22989 -10.22221 -10.21851 -10.21805 -10.21709 -10.21693 -10.21618 -10.21554 -10.21351 -10.21288 -10.21169 -10.21099 -10.20950 -10.20915 -10.20308 -10.20243 -10.20018 -10.20000 -10.19992 -10.19973 -10.19665 -10.19639 -10.19629 -10.19602 -4.04332 -2.64181 -2.63825 -2.63730 -1.21555 -1.00105 -0.97589 -0.96752 -0.96371 -0.96086 -0.89890 -0.86882 -0.86814 -0.83384 -0.82996 -0.82149 -0.81772 -0.79994 -0.79939 -0.79101 -0.77852 -0.77682 -0.75744 -0.74429 -0.74332 -0.68713 -0.67824 -0.66097 -0.65724 -0.65560 -0.64711 -0.63898 -0.63827 -0.62091 -0.62028 -0.61333 -0.61303 -0.58304 -0.56901 -0.53595 -0.53450 -0.53344 -0.53170 -0.52920 -0.52704 -0.52179 -0.51391 -0.51258 -0.50873 -0.50461 -0.50241 -0.49398 -0.48102 -0.47702 -0.46950 -0.46535 -0.45942 -0.45839 -0.45511 -0.45241 -0.45171 -0.44150 -0.43805 -0.43480 -0.43217 -0.43040 -0.42823 -0.42567 -0.42312 -0.42212 -0.41850 -0.40829 -0.40237 -0.40167 -0.39459 -0.38837 -0.38150 -0.37948 -0.37378 -0.37028 -0.36436 -0.35670 -0.34814 -0.34733 -0.34426 -0.33891 -0.33661 -0.33236 -0.33153 -0.32721 -0.32114 -0.31948 -0.31715 -0.30950 -0.30838 -0.30536 -0.30432 -0.30205 -0.29901 -0.27927 -0.27356 -0.27074 -0.25107 -0.23871 -0.23593 -0.08758 -0.07700 -0.06832 -0.06745 -0.06408 -0.05614 -0.04350 -0.04116 -0.03828 -0.03300 -0.01190 0.00538 0.01070 0.01511 0.01967 0.02309 0.02547 0.02987 0.04948 0.06865 0.07312 0.08526 0.09376 0.09773 0.09918 0.10586 0.10725 0.10910 0.11347 0.11947 0.12183 0.12765 0.13060 0.13316 0.13466 0.13949 0.14260 0.14700 0.14897 0.15170 0.15847 0.16085 0.16132 0.16585 0.17137 0.17181 0.17537 0.17553 0.17688 0.18156 0.18230 0.18481 0.18658 0.19072 0.19335 0.19726 0.20197 0.20516 0.20845 0.21084 0.21587 0.21838 0.22113 0.22419 0.22627 0.23097 0.23488 0.23728 0.24256 0.24739 0.25201 0.25365 0.25677 0.25923 0.26099 0.26548 0.26996 0.27169 0.27403 0.27847 0.28132 0.28495 0.28982 0.29040 0.29437 0.29871 0.30271 0.30427 0.30560 0.31311 0.31626 0.31893 0.32595 0.33017 0.33164 0.33679 0.33734 0.34416 0.35434 0.35949 0.36235 0.36819 0.37596 0.38568 0.39434 0.39816 0.40228 0.40920 0.41674 0.42506 0.44743 0.45354 0.46580 0.46999 0.47717 0.49341 0.49974 0.50614 0.50976 0.51285 0.51366 0.51779 0.52046 0.52165 0.52650 0.52836 0.53080 0.53306 0.54568 0.54955 0.55695 0.56009 0.56700 0.56948 0.57022 0.57404 0.57645 0.57946 0.58343 0.58546 0.58901 0.59917 0.60116 0.60329 0.60554 0.60603 0.61080 0.61647 0.61810 0.61919 0.62148 0.62457 0.62831 0.63370 0.63447 0.63734 0.63753 0.64412 0.64499 0.64943 0.65886 0.66988 0.68452 0.68805 0.69314 0.70065 0.70257 0.70544 0.70805 0.71348 0.72483 0.73107 0.73575 0.74199 0.74887 0.75581 0.75944 0.77071 0.77728 0.78210 0.78999 0.79207 0.80008 0.80243 0.80475 0.80917 0.81022 0.81138 0.81330 0.81638 0.81662 0.81905 0.82489 0.82666 0.83181 0.83362 0.83543 0.83571 0.84155 0.84558 0.84583 0.85304 0.85585 0.86324 0.86449 0.87003 0.87381 0.87832 0.88434 0.89666 0.89755 0.90236 0.90797 0.91872 0.92264 0.92901 0.93730 0.93984 0.94392 0.94741 0.95194 0.96153 0.97099 0.97626 0.98310 0.98764 0.99318 0.99883 1.00113 1.01007 1.01408 1.01809 1.02021 1.02448 1.02952 1.03755 1.03895 1.04937 1.05077 1.05690 1.06395 1.06542 1.06747 1.07208 1.07728 1.08334 1.08850 1.09363 1.10059 1.10442 1.11571 1.12511 1.13091 1.13458 1.13956 1.14440 1.14929 1.16166 1.16679 1.16858 1.17574 1.17770 1.18459 1.18848 1.19391 1.19669 1.20172 1.20709 1.20822 1.21299 1.21782 1.22627 1.22953 1.23205 1.23446 1.23878 1.24458 1.25213 1.25583 1.26084 1.26849 1.28504 1.28734 1.30208 1.30676 1.31550 1.31842 1.32185 1.32572 1.32823 1.33694 1.33985 1.34127 1.34595 1.35008 1.35368 1.35801 1.36814 1.36897 1.37621 1.38116 1.38191 1.38466 1.38755 1.38951 1.39538 1.39817 1.39936 1.40134 1.40213 1.40443 1.41196 1.42038 1.42428 1.42932 1.43223 1.43585 1.43742 1.44048 1.44726 1.46553 1.47667 1.48165 1.49884 1.50273 1.50572 1.51294 1.52752 1.53286 1.54442 1.54844 1.56421 1.56653 1.58350 1.58848 1.60972 1.62408 1.65818 1.67255 1.68040 1.69189 1.70817 1.71762 1.73080 1.73706 1.74399 1.74459 1.75009 1.75212 1.76585 1.76787 1.77014 1.77575 1.78026 1.78384 1.79455 1.79581 1.80054 1.80357 1.81586 1.81856 1.82357 1.82622 1.84032 1.84510 1.85700 1.85878 1.86210 1.86682 1.87410 1.87932 1.88006 1.88284 1.88799 1.89155 1.89596 1.90249 1.90392 1.91522 1.91990 1.92231 1.92591 1.93325 1.94191 1.94386 1.94723 1.95110 1.95546 1.96268 1.96786 1.97045 1.97975 1.98333 1.98497 1.98574 1.98814 1.99985 2.00197 2.00847 2.01227 2.01789 2.02323 2.02905 2.03339 2.04905 2.05558 2.05862 2.06603 2.08378 2.08580 2.09573 2.10789 2.11631 2.12487 2.12868 2.13778 2.14080 2.15618 2.16174 2.16540 2.17471 2.20068 2.20649 2.21135 2.22136 2.22931 2.23084 2.23712 2.24039 2.24647 2.24899 2.25070 2.26131 2.26494 2.27529 2.28144 2.28224 2.28844 2.29087 2.29317 2.29908 2.30410 2.30729 2.31504 2.31752 2.32332 2.32760 2.33649 2.35383 2.36409 2.36670 2.36894 2.37121 2.37255 2.37595 2.38112 2.38208 2.38284 2.38448 2.38506 2.39680 2.41235 2.41777 2.42074 2.42295 2.42506 2.43248 2.43504 2.44253 2.44797 2.45057 2.45261 2.45463 2.45917 2.46219 2.46803 2.47373 2.48191 2.48899 2.49221 2.49857 2.50573 2.51756 2.52372 2.52715 2.52977 2.53501 2.53646 2.54299 2.55354 2.56042 2.56327 2.56532 2.56721 2.57259 2.57805 2.57923 2.59410 2.60033 2.60434 2.60516 2.60873 2.61247 2.61998 2.62113 2.62550 2.62733 2.63979 2.65331 2.66101 2.66333 2.67107 2.67454 2.68537 2.69275 2.69832 2.70649 2.71081 2.71250 2.71903 2.72041 2.72765 2.73453 2.73689 2.74525 2.74590 2.75855 2.76270 2.77030 2.77483 2.79511 2.81422 2.81879 2.83473 2.84747 2.88021 2.88311 2.89081 2.89684 2.90263 2.91995 2.92858 2.93239 2.95978 3.01667 3.02432 3.02867 3.05095 3.05484 3.08079 3.08942 3.11296 3.12617 3.13868 3.14201 3.17642 3.18572 3.21290 3.21422 3.21713 3.22052 3.22298 3.23845 3.23998 3.24167 3.24233 3.24946 3.27252 3.27958 3.28450 3.29244 3.31888 3.32854 3.34580 3.34760 3.35989 3.37761 3.38075 3.38473 3.41062 3.43957 3.48354 3.48840 3.49135 3.50299 3.50875 3.51041 3.75396 3.75709 3.79230 3.87464 3.88542 3.88735 3.90512 7.54029 7.57308 7.57595 7.57775 7.61058 7.61760 7.62438 30.11308 2-A. -3.0608 -6.6878 -0.9976 7.4222 -126.9242 -152.1901 -147.5617 16.1479 9.7825 1.7022 15.3011 -9.9647 -5.3363 16.1479 9.7825 1.7022 133.4371 -60.5433 0.0056 -116.8789 -6.5080 -32.4888 -61.0351 -127.6966 3.6740 -22.5366 -9436.5882 -6001.8036 -4075.5434 344.7593 213.7876 -256.1798 299.0520 214.6162 -93.5563 -2242.2440 -2892.2738 -1859.6181 -155.3903 -204.8634 214.5720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A) GINC-N274 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_4_OOH/Ni_31a_4_OOH.com auto generated 2 2 Version=ES64L-G09RevE.01 State=2-A HF=-1866.4678438 S2=1.687899 S2-1=0. S2A=0.773117 RMSD=3.275e-09 Dipole=-1.2042081,-2.6311645,-0.3924711 Quadrupole=11.3759816,-7.4085454,-3.9674362,12.0055886,7.2730693,1.2655207 PG=C01 [X(C33H26N5Ni1O2)] 0 0.112574 -0.668503 -0.055895 0 0.866794 -1.02633 4.323607 0 -0.24561 -1.761086 4.732062 0 -1.17953 -2.169252 3.779277 0 -0.975505 -1.830623 2.438836 0 -1.89712 -2.233016 1.350815 0 -3.063905 -2.988523 1.51354 0 -3.814462 -3.305889 0.380525 0 -3.399589 -2.885618 -0.883854 0 -2.2224 -2.135029 -0.981819 0 -1.630471 -1.622897 -2.240748 0 -2.16099 -1.89647 -3.504325 0 -1.528094 -1.374548 -4.632868 0 -0.3809 -0.598827 -4.471239 0 0.093475 -0.369965 -3.179698 0 -0.513391 -0.862301 -2.088655 0 -1.523582 -1.823758 0.12489 0 0.10835 -1.109014 2.0469 0 1.002086 -0.720408 2.969538 0 1.617037 -0.690713 5.029981 0 -0.388398 -2.015998 5.776679 0 -2.049731 -2.741069 4.07788 0 -3.382226 -3.324595 2.492279 0 -4.724012 -3.887462 0.483207 0 -3.979472 -3.13485 -1.763756 0 -3.048963 -2.508169 -3.608265 0 -1.926657 -1.575872 -5.62141 0 0.14396 -0.176939 -5.32038 0 0.985025 0.223123 -3.010829 0 1.848536 -0.146303 2.60864 0 1.929849 0.310383 -0.302519 0 2.007824 1.535481 -0.918458 0 3.198538 2.191633 -1.114182 0 4.411958 1.605862 -0.666084 0 5.684456 2.213674 -0.825998 0 6.815918 1.573634 -0.360694 0 6.730598 0.309642 0.279835 0 5.508505 -0.306059 0.449853 0 4.328674 0.330827 -0.020462 0 3.051051 -0.261131 0.125866 0 1.066908 1.957862 -1.250778 0 3.208541 3.156052 -1.611154 0 5.751803 3.180298 -1.315743 0 7.7886 2.039858 -0.484328 0 7.636807 -0.170189 0.635321 0 5.429315 -1.273166 0.937516 0 2.954565 -1.23144 0.605049 0 -0.915879 1.135414 0.288823 0 -0.432053 2.001928 1.238078 0 -1.066344 3.175452 1.565196 0 -2.272545 3.535328 0.908708 0 -2.996162 4.723854 1.187232 0 -4.161758 4.996451 0.498928 0 -4.652781 4.104463 -0.490269 0 -3.970843 2.942044 -0.78275 0 -2.770271 2.63694 -0.087189 0 -2.03863 1.452677 -0.346772 0 0.490951 1.708583 1.722913 0 -0.642445 3.824166 2.324733 0 -2.621129 5.407713 1.942541 0 -4.714818 5.90576 0.713525 0 -5.571369 4.344589 -1.016051 0 -4.336633 2.25099 -1.536485 0 -2.402505 0.760306 -1.098999 0 1.105467 -2.584359 -0.183925 0 1.594809 -2.903953 -1.38837 0 1.475123 -3.878322 -1.461654