Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 165 C1[X(C27H20N6NiO3)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 515.0206999999997 1 2 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;1;24/E:(14,15);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:57NiO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408747/Gau-73429.inp" -scrdir="/localscratch/408747/" chk=Ni_3a1_19_OH_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_3a1_19_OH/Ni_3a1_19_OH.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 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 57.9353471 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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= 24753 NPrTT= 137749 LenC2= 18945 LenP2D= 58162. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 669 RedAO= T EigKep= 3.34D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 (5D, 7F) 17 18 19 20 21 22 23 25 36 37 38 39 40 41 52 53 54 55 56 57 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 27 28 29 30 31 32 33 34 43 44 45 46 47 48 49 50 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 24 6-31+g(d) 15 16 26 35 42 51 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 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 7 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 7 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 524 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 57 57 57 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C27H20N6NiO3(1+,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 0 515.0206999999997 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;1;24/E:(14,15);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:57NiO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1656949 0.0714070 0.0696304 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= 661 663 663 663 666 MxSgAt= 57 MxSgA2= 57. 1 open 1 1 1 -1764.35558736770 -1764.36464581267 -0.009058444961 -1764.35595068997 0.008695122699 -1764.36535605922 -0.009405369250 -1764.36587956799 -0.000523508772 -1764.36589556935 -0.000016001362 -1764.36589752162 -0.000001952273 -1764.36589838066 -0.000000859041 -1764.36589856534 -0.000000184677 -1764.36589864120 -0.000000075862 -1764.36589871464 -0.000000073432 -1764.36589874909 -0.000000034459 -1764.36589877114 -0.000000022048 -1764.36589877590 -0.000000004755 -1764.36589877792 -0.000000002019 -1764.36589877878 -0.000000000865 -1764.36589877942 -0.000000000638 -1764.36589877981 -0.000000000390 -1764.36589877995 -0.000000000139 -1764.36589877997 -0.000000000019 -1764.36589878086 -0.000000000897 -1764.36589878080 0.000000000065 -1764.36589878 22 0.7867 1.688873385616e+03 -1.280523673525e+04 4.994899039120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1551907 IEndB= 1551907 NGot= 13421772800 MDV= 13420729928 LenX= 13420729928 LenY= 13420225118 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. 0.7867 alpha 128 129 130 131 132 133 134 135 136 137 138 O O O O O O V V V V V -0.286786 -0.278028 -0.266106 -0.260445 -0.255781 -0.254257 -0.151805 -0.100133 -0.096022 -0.091794 -0.076432 2.143494 2.949362 1.285138 3.834566 1.410998 1.246591 6.134772 1.720799 1.717748 1.652257 1.571809 beta 128 129 130 131 132 133 134 135 136 137 138 O O O O O V V V V V V -0.285154 -0.274581 -0.266029 -0.256068 -0.254294 -0.113131 -0.104860 -0.099414 -0.095676 -0.091138 -0.076226 2.272409 3.248784 1.305880 1.255352 1.246244 7.145801 7.296499 2.040154 1.732459 1.696289 1.578181 1.688873385616D+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 Ni O C O C C C C C C C C C C N N H H H H H H H O H N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H 61 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 0.00000 0.00303 -0.00260 0.07142 -0.00126 -0.00061 0.00052 -0.00038 0.00031 -0.00185 0.00276 -0.00082 0.00418 -0.00034 0.12922 0.00659 0.00003 -0.00003 -0.00006 0.00047 0.00010 0.00033 0.00138 -0.00483 0.00116 0.03945 -0.00111 0.00047 -0.00028 0.00006 -0.00016 0.00017 -0.00004 0.00146 -0.00216 0.00015 -0.00003 -0.00002 0.00001 -0.00000 0.00001 0.04485 0.00046 0.00096 -0.00030 0.00017 -0.00018 0.00014 -0.00009 0.00200 0.00314 0.00024 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00053 -1.83536 -2.92508 -43.29385 -1.42166 -0.68871 0.58983 -0.42394 0.35131 -2.08181 3.09978 -0.91992 4.69539 -0.38393 41.75161 2.12815 0.13580 -0.15051 -0.25224 2.07873 0.46020 1.48378 6.18821 2.92939 5.19758 12.74569 -1.25298 0.52754 -0.31887 0.06378 -0.18470 0.18893 -0.04773 1.64578 -0.69767 0.64901 -0.13695 -0.09497 0.06659 -0.01063 0.04905 14.49191 0.51432 1.07524 -0.34033 0.18806 -0.19833 0.15361 -0.10380 2.24875 1.01374 1.08037 -0.06146 -0.06953 0.07628 0.00506 0.05080 -0.00019 -0.65490 -1.04374 -15.44832 -0.50729 -0.24575 0.21047 -0.15127 0.12536 -0.74284 1.10608 -0.32825 1.67543 -0.13700 14.89801 0.75938 0.04846 -0.05371 -0.09001 0.74174 0.16421 0.52945 2.20811 1.04528 1.85462 4.54798 -0.44710 0.18824 -0.11378 0.02276 -0.06590 0.06742 -0.01703 0.58725 -0.24895 0.23158 -0.04887 -0.03389 0.02376 -0.00379 0.01750 5.17107 0.18352 0.38367 -0.12144 0.06710 -0.07077 0.05481 -0.03704 0.80241 0.36173 0.38550 -0.02193 -0.02481 0.02722 0.00181 0.01813 -0.00018 -0.61221 -0.97570 -14.44128 -0.47422 -0.22973 0.19675 -0.14141 0.11718 -0.69442 1.03397 -0.30685 1.56621 -0.12806 13.92684 0.70988 0.04530 -0.05021 -0.08414 0.69339 0.15351 0.49494 2.06416 0.97714 1.73373 4.25150 -0.41795 0.17597 -0.10637 0.02128 -0.06161 0.06302 -0.01592 0.54897 -0.23272 0.21648 -0.04568 -0.03168 0.02221 -0.00355 0.01636 4.83398 0.17156 0.35866 -0.11352 0.06273 -0.06615 0.05124 -0.03462 0.75010 0.33815 0.36037 -0.02050 -0.02319 0.02544 0.00169 0.01694 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 0.102786 -0.016780 -0.011031 -0.139456 -0.006905 -0.001660 -0.002277 -0.002076 -0.006653 -0.015115 -0.001969 -0.005575 -0.000205 -0.011088 -0.059888 -0.010625 -0.001071 -0.000761 -0.001214 -0.001360 -0.000627 -0.000989 -0.004088 0.171455 -0.022623 0.058905 0.005191 0.002097 0.002959 0.000490 0.001314 0.000560 0.001747 0.003336 0.010071 0.002411 0.001298 0.000777 0.000437 0.000494 0.000968 0.065376 0.006794 0.003025 0.003140 0.000711 0.001354 0.000557 0.001522 0.004832 0.012290 0.001224 0.001335 0.000817 0.000435 0.000449 0.000652 -0.982865 0.011187 0.001345 -0.100139 0.001825 0.000391 0.002396 0.002743 0.007838 0.019503 0.004172 0.003376 -0.001397 -0.005384 0.052873 0.015668 0.000214 0.000913 0.002262 0.002534 0.000401 -0.001176 -0.004324 -0.243101 0.014238 -0.034798 -0.001724 -0.001600 -0.001392 -0.000540 -0.000269 -0.000368 -0.000166 -0.001552 -0.000461 -0.000675 -0.000816 -0.000458 -0.000195 -0.000136 0.000020 -0.030276 -0.005510 -0.001517 -0.002348 -0.000095 -0.001095 -0.000051 -0.000799 -0.002025 -0.004421 -0.003576 -0.001106 -0.000453 -0.000215 -0.000174 -0.000237 0.880079 0.005594 0.009685 0.239596 0.005080 0.001269 -0.000119 -0.000668 -0.001185 -0.004388 -0.002203 0.002199 0.001602 0.016472 0.007015 -0.005043 0.000857 -0.000152 -0.001048 -0.001174 0.000226 0.002165 0.008413 0.071646 0.008385 -0.024107 -0.003467 -0.000497 -0.001566 0.000050 -0.001044 -0.000192 -0.001581 -0.001784 -0.009610 -0.001736 -0.000481 -0.000319 -0.000242 -0.000358 -0.000987 -0.035101 -0.001284 -0.001508 -0.000793 -0.000616 -0.000258 -0.000506 -0.000723 -0.002807 -0.007869 0.002352 -0.000229 -0.000364 -0.000220 -0.000274 -0.000415 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 0.361436 -0.019392 -0.004386 0.056600 -0.001028 -0.000348 -0.000398 0.000537 0.000980 0.007822 0.002506 0.002430 0.002904 0.002879 0.075820 -0.009119 -0.000495 -0.000184 0.000056 0.000862 0.000522 0.000290 -0.000844 -0.042397 -0.011792 0.003309 -0.003682 -0.001228 0.000791 0.000014 0.000462 0.000462 0.001520 0.002012 0.012174 -0.005899 -0.000938 -0.000084 0.000164 0.000472 0.001530 -0.012732 0.002382 0.000306 -0.001226 -0.000110 -0.000633 -0.000415 -0.001448 -0.001978 -0.004834 0.003158 0.000380 -0.000088 -0.000201 -0.000400 -0.001184 -0.366534 -0.021027 -0.009191 -0.113641 -0.003501 -0.000973 -0.000707 -0.000338 -0.001926 -0.002699 -0.000682 -0.003760 -0.002920 -0.013470 -0.058217 -0.004785 -0.000619 -0.000139 0.000027 -0.000180 -0.000552 -0.001309 -0.003728 -0.024681 -0.003220 0.017881 0.004764 0.000767 0.001140 0.000250 0.000469 -0.000149 0.000226 -0.000127 -0.003969 0.004769 0.001165 0.000378 0.000104 -0.000040 -0.000232 0.016208 0.006639 0.001584 0.000726 0.000124 0.000139 -0.000394 -0.000623 -0.000972 -0.007296 0.006491 0.001449 0.000342 -0.000019 -0.000291 -0.000994 -1.911917 0.025890 0.007272 -0.205403 0.005896 0.001482 0.001981 0.000812 0.002680 0.002089 -0.005673 -0.001758 -0.006295 -0.001172 -0.153990 0.012685 0.001684 0.000936 0.000697 -0.000587 -0.000786 -0.000621 0.002495 -0.195388 0.009588 0.005644 -0.004769 0.000443 -0.000782 0.000520 -0.000791 0.000402 -0.000739 0.000469 -0.000924 -0.004587 -0.000481 -0.000019 -0.000021 -0.000012 -0.000215 -0.009758 0.003608 -0.000870 0.000600 -0.000574 0.000836 -0.000222 0.001046 -0.000088 0.005585 0.003008 0.000174 -0.000045 0.000036 0.000109 0.000602 -0.0503 0.85 0.5244 0.971 -0.0812 0.2248 -0.2337 -0.5205 0.8213 -2.1838 -0.0123 2.1961 104.302 0.588 -104.89 37.218 0.21 -37.427 34.791 0.196 -34.987 1 Ni 61 0.8968 0.1641 0.4108 0.1723 0.7257 -0.666 -0.4075 0.6681 0.6226 -0.03 -0.0172 0.0471 2.168 1.243 -3.411 0.774 0.444 -1.217 0.723 0.415 -1.138 2 O 17 0.9404 0.1115 0.3213 0.0564 0.8806 -0.4706 -0.3354 0.4606 0.8218 -0.0147 -0.0028 0.0175 -1.971 -0.379 2.35 -0.703 -0.135 0.839 -0.658 -0.126 0.784 3 C 13 -0.1021 0.9101 0.4015 0.9647 -0.0079 0.2631 -0.2426 -0.4142 0.8772 -0.1971 -0.1709 0.368 14.262 12.367 -26.63 5.089 4.413 -9.502 4.757 4.125 -8.883 4 O 17 0.9534 -0.0762 0.2919 0.2291 0.8124 -0.5362 -0.1963 0.5781 0.792 -0.0079 -0.0024 0.0103 -1.059 -0.316 1.376 -0.378 -0.113 0.491 -0.353 -0.105 0.459 5 C 13 0.9485 -0.056 0.3116 0.2208 0.8225 -0.5242 -0.2269 0.566 0.7925 -0.002 -6.0E-4 0.0026 -0.263 -0.087 0.35 -0.094 -0.031 0.125 -0.088 -0.029 0.117 6 C 13 0.9436 -0.0554 0.3264 -0.3094 -0.4985 0.8098 -0.1179 0.8651 0.4875 -0.0025 -0.0011 0.0036 -0.335 -0.143 0.479 -0.12 -0.051 0.171 -0.112 -0.048 0.16 7 C 13 0.9496 -0.147 0.2768 -0.3003 -0.1738 0.9379 0.0897 0.9737 0.2092 -0.0023 -7.0E-4 0.003 -0.303 -0.095 0.398 -0.108 -0.034 0.142 -0.101 -0.032 0.133 8 C 13 0.9341 -0.1188 0.3368 -0.3559 -0.232 0.9052 0.0294 0.9654 0.259 -0.0075 -0.0011 0.0086 -1.003 -0.15 1.152 -0.358 -0.053 0.411 -0.334 -0.05 0.384 9 C 13 0.9497 -0.2135 0.2291 -0.2361 -0.0078 0.9717 0.2057 0.9769 0.0579 -0.0175 -0.0037 0.0213 -2.352 -0.503 2.855 -0.839 -0.179 1.019 -0.784 -0.168 0.952 10 C 13 -0.2059 0.5277 0.8241 0.9482 -0.1007 0.3013 0.242 0.8435 -0.4796 -0.0057 -0.0025 0.0081 -0.76 -0.329 1.089 -0.271 -0.117 0.389 -0.254 -0.11 0.363 11 C 13 0.9286 -0.1551 0.3372 -0.136 0.7031 0.698 0.3453 0.694 -0.6318 -0.0073 0.0012 0.0062 -0.986 0.156 0.83 -0.352 0.056 0.296 -0.329 0.052 0.277 12 C 13 -0.0949 0.7994 0.5933 0.8998 -0.1861 0.3947 -0.4259 -0.5713 0.7016 -0.0064 -0.0021 0.0085 -0.861 -0.28 1.141 -0.307 -0.1 0.407 -0.287 -0.093 0.38 13 C 13 0.9132 -0.1898 0.3607 0.1464 0.9786 0.1444 -0.3804 -0.0791 0.9214 -0.017 -0.0051 0.0221 -2.282 -0.688 2.97 -0.814 -0.245 1.06 -0.761 -0.229 0.991 14 C 13 -0.1429 0.6787 0.7203 0.935 -0.146 0.3231 0.3245 0.7197 -0.6138 -0.1265 -0.0918 0.2184 -4.88 -3.542 8.422 -1.741 -1.264 3.005 -1.628 -1.182 2.809 15 N 14 0.9494 0.1854 0.2536 -0.1428 -0.4645 0.874 -0.2798 0.866 0.4145 -0.0137 -0.011 0.0247 -0.528 -0.424 0.952 -0.188 -0.151 0.34 -0.176 -0.142 0.318 16 N 14 0.9616 0.0098 0.2742 0.1629 0.7837 -0.5994 -0.2208 0.6211 0.752 -0.0013 -0.0012 0.0024 -0.668 -0.628 1.296 -0.239 -0.224 0.463 -0.223 -0.209 0.432 17 H 1 0.9545 -0.0579 0.2925 -0.2804 -0.5083 0.8143 -0.1016 0.8592 0.5014 -8.0E-4 -7.0E-4 0.0015 -0.423 -0.367 0.79 -0.151 -0.131 0.282 -0.141 -0.123 0.264 18 H 1 0.909 0.0676 -0.4112 0.4164 -0.1867 0.8898 0.0166 0.9801 0.1979 -0.0012 -0.0012 0.0024 -0.652 -0.631 1.282 -0.233 -0.225 0.458 -0.217 -0.21 0.428 19 H 1 0.9668 -0.1776 0.184 -0.1509 0.1846 0.9712 0.2064 0.9666 -0.1516 -0.0016 -0.0013 0.0028 -0.828 -0.671 1.499 -0.296 -0.239 0.535 -0.276 -0.224 0.5 20 H 1 0.9283 -0.17 0.3308 -0.1205 0.704 0.6999 0.3518 0.6896 -0.633 -9.0E-4 -5.0E-4 0.0014 -0.49 -0.251 0.741 -0.175 -0.09 0.264 -0.164 -0.084 0.247 21 H 1 0.9118 -0.3046 0.2755 0.2349 0.937 0.2587 -0.3369 -0.1711 0.9259 -0.0015 -0.0013 0.0028 -0.79 -0.68 1.471 -0.282 -0.243 0.525 -0.264 -0.227 0.491 22 H 1 0.9113 0.3691 0.1822 -0.3167 0.9115 -0.2625 -0.263 0.1815 0.9476 -0.0052 -0.0047 0.0099 -2.762 -2.534 5.296 -0.985 -0.904 1.89 -0.921 -0.845 1.766 23 H 1 0.0949 0.8976 0.4304 0.3053 -0.4378 0.8457 0.9475 0.0511 -0.3156 -0.3413 0.1639 0.1774 24.694 -11.859 -12.836 8.812 -4.231 -4.58 8.237 -3.956 -4.282 24 O 17 0.9605 0.278 0.0124 0.14 -0.5211 0.8419 -0.2405 0.8069 0.5395 -0.0261 0.0019 0.0242 -13.913 1.022 12.892 -4.965 0.365 4.6 -4.641 0.341 4.3 25 H 1 0.0526 0.8923 -0.4483 -0.2023 0.4491 0.8703 0.9779 0.045 0.2041 -0.0374 -0.0254 0.0628 -1.444 -0.978 2.422 -0.515 -0.349 0.864 -0.482 -0.326 0.808 26 N 14 -0.1378 0.5691 0.8106 0.5985 0.7 -0.3897 0.7892 -0.4314 0.4371 -0.0076 -0.0022 0.0098 -1.023 -0.298 1.321 -0.365 -0.106 0.471 -0.341 -0.099 0.441 27 C 13 0.3139 0.8767 -0.3646 -0.0804 0.4071 0.9098 0.946 -0.2563 0.1983 -0.0022 -4.0E-4 0.0026 -0.298 -0.049 0.348 -0.106 -0.018 0.124 -0.1 -0.016 0.116 28 C 13 -0.2407 0.6311 0.7374 0.0352 0.7649 -0.6432 0.97 0.1289 0.2063 -0.0026 -7.0E-4 0.0033 -0.35 -0.094 0.444 -0.125 -0.033 0.158 -0.117 -0.031 0.148 29 C 13 0.0871 0.8527 -0.5151 -0.582 0.4632 0.6684 0.8085 0.2416 0.5366 -9.0E-4 2.0E-4 7.0E-4 -0.114 0.026 0.089 -0.041 0.009 0.032 -0.038 0.009 0.03 30 C 13 -0.2109 0.5307 0.8209 -0.1068 0.8223 -0.559 0.9717 0.2056 0.1168 -0.0017 2.0E-4 0.0015 -0.225 0.028 0.197 -0.08 0.01 0.07 -0.075 0.009 0.066 31 C 13 -0.3133 0.7736 -0.5508 -0.2283 0.5017 0.8344 0.9218 0.3872 0.0194 -8.0E-4 1.0E-4 8.0E-4 -0.113 0.012 0.101 -0.04 0.004 0.036 -0.038 0.004 0.034 32 C 13 -0.2491 0.509 0.8239 -0.4241 0.7075 -0.5653 0.8707 0.4902 -0.0397 -0.0021 -5.0E-4 0.0026 -0.283 -0.065 0.348 -0.101 -0.023 0.124 -0.094 -0.022 0.116 33 C 13 -0.2847 0.8029 -0.5237 -0.1824 0.491 0.8519 0.9411 0.338 0.0066 -0.0026 -0.0015 0.0041 -0.345 -0.199 0.545 -0.123 -0.071 0.194 -0.115 -0.067 0.182 34 C 13 0.366 -0.3499 0.8623 -0.417 0.7668 0.4881 0.832 0.5382 -0.1347 -0.0109 -0.0077 0.0186 -0.421 -0.296 0.717 -0.15 -0.106 0.256 -0.14 -0.099 0.239 35 N 14 0.1674 0.7514 0.6383 0.7105 0.3569 -0.6065 0.6835 -0.555 0.4741 -0.0059 -0.0046 0.0105 -3.14 -2.467 5.607 -1.121 -0.88 2.001 -1.048 -0.823 1.87 36 H 1 0.239 0.939 0.2475 -0.4756 -0.109 0.8729 0.8466 -0.3263 0.4205 -0.0012 -0.0011 0.0022 -0.631 -0.564 1.194 -0.225 -0.201 0.426 -0.21 -0.188 0.398 37 H 1 0.125 0.9729 -0.1946 -0.2759 0.2225 0.9351 0.953 -0.0632 0.2962 -5.0E-4 -4.0E-4 9.0E-4 -0.248 -0.232 0.48 -0.088 -0.083 0.171 -0.083 -0.077 0.16 38 H 1 -0.2429 0.5872 0.7721 -0.0986 0.7769 -0.6219 0.965 0.2272 0.1308 -3.0E-4 -2.0E-4 5.0E-4 -0.155 -0.107 0.261 -0.055 -0.038 0.093 -0.052 -0.036 0.087 39 H 1 -0.463 0.8465 -0.2629 -0.0927 0.2488 0.9641 0.8815 0.4707 -0.0367 -4.0E-4 -4.0E-4 7.0E-4 -0.208 -0.191 0.399 -0.074 -0.068 0.142 -0.069 -0.064 0.133 40 H 1 -0.5344 0.779 0.328 0.2721 -0.2089 0.9393 0.8003 0.5912 -0.1003 -0.0011 -0.001 0.0021 -0.598 -0.537 1.135 -0.213 -0.192 0.405 -0.199 -0.179 0.379 41 H 1 -0.0552 0.5719 0.8185 0.2082 0.8083 -0.5507 0.9765 -0.14 0.1637 -0.043 -0.0269 0.0699 -1.659 -1.038 2.697 -0.592 -0.37 0.962 -0.553 -0.346 0.9 42 N 14 0.1367 0.7986 -0.5861 -0.5316 0.5584 0.6369 0.8359 0.2245 0.5009 -0.0077 -0.0037 0.0114 -1.04 -0.491 1.531 -0.371 -0.175 0.546 -0.347 -0.164 0.511 43 C 13 -0.2408 0.6097 0.7552 0.1777 0.7926 -0.5832 0.9542 0.0062 0.2992 -0.0027 -8.0E-4 0.0035 -0.364 -0.108 0.473 -0.13 -0.039 0.169 -0.122 -0.036 0.158 44 C 13 0.227 0.912 -0.3416 -0.0613 0.3634 0.9296 0.972 -0.19 0.1384 -0.0029 -6.0E-4 0.0035 -0.386 -0.081 0.467 -0.138 -0.029 0.167 -0.129 -0.027 0.156 45 C 13 -0.0263 0.5385 0.8422 0.3104 0.8052 -0.5052 0.9502 -0.2482 0.1884 -0.001 2.0E-4 8.0E-4 -0.132 0.03 0.103 -0.047 0.011 0.037 -0.044 0.01 0.034 46 C 13 0.1957 0.8452 -0.4973 0.1585 0.4732 0.8666 0.9678 -0.2484 -0.0414 -0.0017 2.0E-4 0.0015 -0.233 0.03 0.203 -0.083 0.011 0.072 -0.078 0.01 0.068 47 C 13 0.3709 0.4437 0.8158 0.2167 0.8129 -0.5406 0.903 -0.3773 -0.2053 -8.0E-4 -0.0 8.0E-4 -0.108 -0.002 0.11 -0.039 -0.001 0.039 -0.036 -0.001 0.037 48 C 13 0.2313 0.7961 -0.5592 0.4993 0.3962 0.7705 0.835 -0.4574 -0.3058 -0.002 -6.0E-4 0.0025 -0.262 -0.079 0.341 -0.094 -0.028 0.122 -0.087 -0.026 0.114 49 C 13 0.2224 0.4746 0.8516 0.1629 0.8432 -0.5124 0.9613 -0.2527 -0.1103 -0.0031 -0.0024 0.0055 -0.417 -0.316 0.733 -0.149 -0.113 0.262 -0.139 -0.105 0.245 50 C 13 0.1536 -0.4999 0.8524 0.4181 0.8144 0.4023 0.8953 -0.2946 -0.3341 -0.0125 -0.0041 0.0166 -0.481 -0.16 0.64 -0.171 -0.057 0.228 -0.16 -0.053 0.214 51 N 14 -0.5672 0.8065 0.1668 -0.5096 -0.5028 0.6982 0.647 0.311 0.6962 -0.0052 -0.0046 0.0097 -2.761 -2.429 5.19 -0.985 -0.867 1.852 -0.921 -0.81 1.731 52 H 1 -0.3282 0.8818 0.3387 -0.4057 -0.4553 0.7925 0.8531 0.1227 0.5072 -0.0012 -0.0011 0.0023 -0.63 -0.571 1.201 -0.225 -0.204 0.429 -0.21 -0.19 0.401 53 H 1 -0.123 0.7424 0.6586 -0.2394 -0.6662 0.7063 0.9631 -0.0708 0.2596 -5.0E-4 -4.0E-4 9.0E-4 -0.255 -0.233 0.488 -0.091 -0.083 0.174 -0.085 -0.078 0.163 54 H 1 0.2337 0.878 -0.4177 0.1491 0.3921 0.9078 0.9608 -0.2744 -0.0392 -3.0E-4 -2.0E-4 5.0E-4 -0.152 -0.111 0.263 -0.054 -0.04 0.094 -0.051 -0.037 0.088 55 H 1 0.492 0.5533 0.6721 0.1157 0.7236 -0.6804 0.8629 -0.4126 -0.292 -4.0E-4 -3.0E-4 7.0E-4 -0.212 -0.182 0.394 -0.076 -0.065 0.141 -0.071 -0.061 0.131 56 H 1 PT8360.700S 2019-09-20T01:17:24.000+01:00 -19.14954 -19.13814 -19.13324 -14.43822 -14.43783 -14.41100 -14.41002 -14.40436 -14.38834 -10.32012 -10.27532 -10.26501 -10.26494 -10.25549 -10.25191 -10.25161 -10.25001 -10.24739 -10.23337 -10.23103 -10.23023 -10.23015 -10.22802 -10.22700 -10.22423 -10.22222 -10.21897 -10.21405 -10.21033 -10.20926 -10.20894 -10.20841 -10.20753 -10.20732 -10.20649 -10.20607 -4.16800 -2.76907 -2.76720 -2.76458 -1.07533 -1.06935 -1.06673 -1.01206 -0.98721 -0.97727 -0.94560 -0.89044 -0.88792 -0.85763 -0.85509 -0.83681 -0.83392 -0.82490 -0.80884 -0.80660 -0.77695 -0.76883 -0.76696 -0.69474 -0.69288 -0.69236 -0.68229 -0.67552 -0.67271 -0.65272 -0.63483 -0.62721 -0.62480 -0.59324 -0.56737 -0.56484 -0.55374 -0.54456 -0.54261 -0.53674 -0.53078 -0.53002 -0.52462 -0.50182 -0.49618 -0.49151 -0.48954 -0.48797 -0.48723 -0.47766 -0.46922 -0.46440 -0.46019 -0.45713 -0.45590 -0.45360 -0.45213 -0.45002 -0.44801 -0.44469 -0.44034 -0.43368 -0.42925 -0.42747 -0.41731 -0.41010 -0.40702 -0.40523 -0.40455 -0.39271 -0.38961 -0.38725 -0.38195 -0.38041 -0.37633 -0.37483 -0.37370 -0.36596 -0.35658 -0.33698 -0.33458 -0.33052 -0.32475 -0.32302 -0.31705 -0.31146 -0.30943 -0.29764 -0.29342 -0.28981 -0.28861 -0.28679 -0.27803 -0.26611 -0.26045 -0.25578 -0.25426 -0.15181 -0.10013 -0.09602 -0.09179 -0.07643 -0.05321 -0.05053 -0.04588 -0.00996 -0.00547 -0.00361 0.02009 0.02450 0.02732 0.02802 0.04469 0.05400 0.05592 0.08074 0.08969 0.09478 0.09874 0.10016 0.10702 0.10858 0.11296 0.11683 0.11740 0.13086 0.13242 0.13754 0.14036 0.14368 0.14424 0.14574 0.14774 0.15531 0.15758 0.16151 0.16335 0.16446 0.16706 0.16749 0.17141 0.17166 0.17450 0.17731 0.18338 0.18532 0.18787 0.19253 0.19935 0.20302 0.20723 0.21017 0.21163 0.21494 0.22058 0.22328 0.22547 0.23083 0.23167 0.23666 0.23892 0.24163 0.24916 0.25682 0.25799 0.26303 0.26548 0.26908 0.27274 0.27544 0.27590 0.28031 0.28206 0.29285 0.29389 0.29875 0.30183 0.30449 0.30497 0.30859 0.30916 0.31031 0.31750 0.32279 0.32319 0.33157 0.33459 0.33921 0.34164 0.34767 0.35513 0.36395 0.37036 0.37337 0.38867 0.39084 0.39652 0.39881 0.40816 0.41906 0.43361 0.43680 0.45532 0.46199 0.46810 0.47226 0.48263 0.48642 0.49669 0.49820 0.50346 0.50692 0.51861 0.52572 0.53087 0.53570 0.54350 0.55014 0.55146 0.55185 0.57015 0.57051 0.57707 0.57866 0.58596 0.58729 0.58873 0.59615 0.59862 0.59908 0.60492 0.60765 0.60841 0.61515 0.61939 0.62370 0.62738 0.63249 0.63596 0.64062 0.64313 0.65117 0.65610 0.66320 0.66879 0.68184 0.68440 0.68955 0.70163 0.70368 0.70497 0.71645 0.72462 0.73112 0.74582 0.74884 0.75936 0.76460 0.77170 0.77943 0.78120 0.78564 0.79356 0.79507 0.79839 0.80248 0.80508 0.80969 0.81151 0.81238 0.81580 0.81980 0.82044 0.82349 0.82385 0.82934 0.83084 0.83426 0.83856 0.84520 0.84901 0.85401 0.86244 0.86714 0.87236 0.87543 0.87958 0.88175 0.89956 0.90187 0.91043 0.91712 0.92535 0.93557 0.94055 0.94997 0.95610 0.96456 0.96661 0.97797 0.98234 0.98485 0.99833 1.00246 1.00690 1.01371 1.01965 1.02030 1.03040 1.03647 1.04551 1.04870 1.05753 1.06397 1.07204 1.07481 1.08183 1.09059 1.10030 1.10294 1.10531 1.11252 1.11642 1.12040 1.12330 1.12792 1.13583 1.14937 1.15745 1.16029 1.16179 1.17474 1.17968 1.18560 1.19295 1.20163 1.20359 1.20962 1.21545 1.21943 1.22558 1.22823 1.22952 1.23476 1.24082 1.24596 1.24867 1.25469 1.26395 1.26697 1.27943 1.28503 1.28813 1.29269 1.29729 1.31317 1.31490 1.31847 1.32601 1.32655 1.33241 1.33771 1.34249 1.34483 1.35227 1.35670 1.36403 1.36627 1.37172 1.37603 1.37716 1.38482 1.38577 1.38988 1.39158 1.39300 1.39382 1.39959 1.41040 1.41169 1.42227 1.42894 1.43178 1.43927 1.44338 1.44989 1.45694 1.46991 1.48073 1.48213 1.49161 1.51301 1.52005 1.52215 1.52852 1.53631 1.55114 1.56353 1.57591 1.59024 1.61752 1.62747 1.64714 1.66597 1.69712 1.70975 1.71601 1.72262 1.73107 1.73820 1.74026 1.74444 1.75151 1.75392 1.76106 1.76939 1.77419 1.78602 1.79020 1.79447 1.79966 1.80656 1.81110 1.81837 1.82207 1.82864 1.84014 1.84535 1.85931 1.86105 1.86935 1.87128 1.87772 1.88163 1.88534 1.89100 1.89273 1.90118 1.90600 1.91164 1.91364 1.91521 1.92075 1.92856 1.93275 1.93518 1.94074 1.94819 1.96150 1.96354 1.96737 1.97483 1.97637 1.97987 1.98073 1.98308 1.99750 2.00705 2.01063 2.01373 2.02169 2.02582 2.03549 2.04036 2.05415 2.06685 2.06910 2.08099 2.08735 2.09952 2.11909 2.13141 2.13969 2.15599 2.15790 2.15901 2.16731 2.17505 2.17976 2.19076 2.20892 2.21485 2.23461 2.23833 2.23891 2.24679 2.25287 2.26125 2.26865 2.27647 2.28349 2.28909 2.29045 2.29281 2.29561 2.30369 2.30962 2.31535 2.32509 2.33073 2.33177 2.34427 2.35982 2.36373 2.36559 2.37023 2.37616 2.37842 2.37918 2.37986 2.38356 2.38829 2.39193 2.41998 2.42468 2.43221 2.43628 2.43822 2.43948 2.44327 2.44831 2.45201 2.45462 2.46286 2.46800 2.47646 2.48720 2.49142 2.49645 2.50880 2.52287 2.52661 2.53141 2.53323 2.54826 2.56320 2.56625 2.56680 2.56755 2.58016 2.58194 2.58225 2.58396 2.59319 2.60346 2.60668 2.61095 2.62428 2.63125 2.63382 2.63529 2.64914 2.66172 2.67847 2.68627 2.69253 2.69458 2.70078 2.70493 2.71165 2.71800 2.72053 2.72684 2.72999 2.73398 2.74201 2.74696 2.74964 2.76709 2.77366 2.78653 2.79287 2.82455 2.82676 2.84264 2.85740 2.88571 2.89060 2.91020 2.92265 2.95715 2.97527 2.98281 3.00524 3.00820 3.04023 3.04517 3.06924 3.08431 3.09718 3.12596 3.13130 3.13981 3.14516 3.17152 3.20379 3.20706 3.20818 3.21875 3.22595 3.23661 3.23969 3.24267 3.24516 3.28504 3.28958 3.29427 3.29804 3.33012 3.33681 3.33802 3.36662 3.39283 3.39399 3.40341 3.48801 3.48989 3.49429 3.62419 3.73978 3.74369 3.79778 3.86594 3.86754 3.88866 7.47092 7.47308 7.47501 7.48058 7.48848 7.49211 7.50460 26.50290 -19.14679 -19.13793 -19.13576 -14.43741 -14.43714 -14.41100 -14.41007 -14.40450 -14.38545 -10.32018 -10.27532 -10.26504 -10.26499 -10.25545 -10.25194 -10.25158 -10.25006 -10.24747 -10.23339 -10.23105 -10.23019 -10.23015 -10.22800 -10.22703 -10.22426 -10.22229 -10.21886 -10.21390 -10.21034 -10.20925 -10.20896 -10.20842 -10.20752 -10.20731 -10.20650 -10.20607 -4.11019 -2.72843 -2.70647 -2.68262 -1.07316 -1.06873 -1.06620 -1.01146 -0.98400 -0.97466 -0.95208 -0.89027 -0.88780 -0.85754 -0.85506 -0.83673 -0.83369 -0.82401 -0.80863 -0.80644 -0.77666 -0.76880 -0.76695 -0.69446 -0.69264 -0.69216 -0.68199 -0.67531 -0.67258 -0.65202 -0.63390 -0.62718 -0.62480 -0.59239 -0.56717 -0.56471 -0.55202 -0.54451 -0.54243 -0.53428 -0.53020 -0.52755 -0.52256 -0.49672 -0.49505 -0.49113 -0.48784 -0.48698 -0.48231 -0.47669 -0.46624 -0.46069 -0.45942 -0.45554 -0.45412 -0.45119 -0.45079 -0.44721 -0.44496 -0.43939 -0.43257 -0.42974 -0.42707 -0.42072 -0.41298 -0.40534 -0.40414 -0.39644 -0.39201 -0.38786 -0.38270 -0.37913 -0.37595 -0.37448 -0.36811 -0.36707 -0.36574 -0.35632 -0.34217 -0.33698 -0.33546 -0.33206 -0.32442 -0.31721 -0.31008 -0.30915 -0.30543 -0.29450 -0.29165 -0.28902 -0.28773 -0.28515 -0.27458 -0.26603 -0.25607 -0.25429 -0.11313 -0.10486 -0.09941 -0.09568 -0.09114 -0.07623 -0.05307 -0.05039 -0.04523 -0.00997 -0.00550 -0.00364 0.01993 0.02461 0.02736 0.02800 0.04482 0.05415 0.05604 0.08078 0.08978 0.09484 0.09885 0.10026 0.10720 0.10868 0.11322 0.11704 0.11740 0.13093 0.13252 0.13768 0.14043 0.14378 0.14454 0.14576 0.14788 0.15552 0.15784 0.16155 0.16336 0.16448 0.16715 0.16759 0.17141 0.17170 0.17462 0.17731 0.18355 0.18539 0.18816 0.19275 0.19951 0.20322 0.20742 0.21038 0.21185 0.21523 0.22125 0.22336 0.22548 0.23119 0.23178 0.23688 0.23910 0.24193 0.24926 0.25690 0.25845 0.26321 0.26626 0.26921 0.27307 0.27574 0.27628 0.28068 0.28254 0.29343 0.29435 0.29907 0.30227 0.30514 0.30532 0.30890 0.30949 0.31105 0.31776 0.32333 0.32349 0.33235 0.33517 0.33943 0.34198 0.34784 0.35593 0.36399 0.37093 0.37374 0.38934 0.39109 0.39726 0.39896 0.40848 0.41970 0.43481 0.43752 0.45555 0.46232 0.46845 0.47241 0.48295 0.48666 0.49716 0.49851 0.50443 0.50726 0.51872 0.52586 0.53091 0.53592 0.54366 0.55034 0.55164 0.55199 0.57027 0.57089 0.57725 0.57878 0.58609 0.58756 0.58880 0.59627 0.59867 0.59911 0.60489 0.60776 0.60848 0.61540 0.61945 0.62381 0.62754 0.63264 0.63630 0.64071 0.64330 0.65129 0.65633 0.66349 0.66889 0.68211 0.68450 0.68972 0.70176 0.70383 0.70506 0.71658 0.72509 0.73131 0.74605 0.74900 0.75959 0.76491 0.77184 0.77952 0.78134 0.78573 0.79380 0.79527 0.79853 0.80255 0.80525 0.80984 0.81168 0.81250 0.81594 0.81994 0.82055 0.82360 0.82396 0.82945 0.83092 0.83455 0.83873 0.84533 0.84904 0.85416 0.86267 0.86721 0.87268 0.87556 0.87980 0.88186 0.89979 0.90236 0.91073 0.91744 0.92581 0.93609 0.94075 0.95009 0.95637 0.96484 0.96694 0.97859 0.98284 0.98640 1.00009 1.00308 1.00703 1.01379 1.02023 1.02087 1.03068 1.03681 1.04717 1.05141 1.05815 1.06544 1.07276 1.07620 1.08292 1.09394 1.10078 1.10552 1.10645 1.11294 1.11675 1.12221 1.12475 1.12823 1.13659 1.14971 1.15782 1.16072 1.16205 1.17485 1.17998 1.18610 1.19383 1.20188 1.20445 1.21053 1.21572 1.21963 1.22569 1.22877 1.22978 1.23512 1.24120 1.24604 1.24915 1.25540 1.26443 1.26718 1.27994 1.28525 1.28897 1.29284 1.29830 1.31368 1.31502 1.31848 1.32621 1.32660 1.33336 1.33788 1.34267 1.34494 1.35249 1.35679 1.36403 1.36642 1.37157 1.37611 1.37717 1.38498 1.38581 1.38988 1.39169 1.39310 1.39384 1.39984 1.41074 1.41181 1.42214 1.42902 1.43165 1.43968 1.44367 1.45043 1.45718 1.47020 1.48102 1.48255 1.49212 1.51328 1.52041 1.52272 1.52911 1.53637 1.55227 1.56354 1.57606 1.59021 1.61972 1.62859 1.64785 1.66647 1.69770 1.71004 1.71698 1.72287 1.73117 1.73830 1.74036 1.74466 1.75184 1.75417 1.76137 1.76980 1.77465 1.78633 1.79044 1.79454 1.79988 1.80699 1.81126 1.81860 1.82228 1.82954 1.84065 1.84549 1.85976 1.86102 1.86955 1.87144 1.87809 1.88191 1.88554 1.89102 1.89273 1.90120 1.90589 1.91200 1.91359 1.91535 1.92104 1.92851 1.93299 1.93540 1.94120 1.94888 1.96113 1.96342 1.96734 1.97500 1.97651 1.97990 1.98073 1.98311 1.99752 2.00712 2.01069 2.01377 2.02180 2.02650 2.03599 2.04096 2.05460 2.06753 2.06959 2.08187 2.08769 2.10021 2.11840 2.13163 2.13983 2.15645 2.15814 2.15914 2.16765 2.17543 2.18005 2.19158 2.20910 2.21565 2.23479 2.23866 2.23972 2.24732 2.25300 2.26182 2.26973 2.27727 2.28371 2.28940 2.29055 2.29287 2.29576 2.30395 2.31043 2.31598 2.32575 2.33125 2.33196 2.34466 2.36013 2.36421 2.36564 2.37086 2.37630 2.37843 2.37917 2.38000 2.38382 2.38873 2.39235 2.41997 2.42474 2.43234 2.43630 2.43847 2.43961 2.44319 2.44855 2.45214 2.45472 2.46306 2.46863 2.47646 2.48771 2.49193 2.49661 2.50918 2.52337 2.52658 2.53132 2.53337 2.54992 2.56335 2.56635 2.56694 2.56773 2.58017 2.58197 2.58229 2.58403 2.59335 2.60365 2.60675 2.61147 2.62447 2.63148 2.63393 2.63544 2.64964 2.66233 2.67861 2.68630 2.69256 2.69472 2.70156 2.70503 2.71188 2.71815 2.72071 2.72719 2.73025 2.73422 2.74220 2.74712 2.74985 2.76784 2.77436 2.78715 2.79310 2.82468 2.82686 2.84357 2.85713 2.88657 2.89123 2.91018 2.92263 2.95798 2.97549 2.98313 3.00529 3.00824 3.04109 3.04592 3.07037 3.08465 3.09739 3.12605 3.13136 3.14013 3.14578 3.17204 3.20440 3.20713 3.20825 3.21886 3.22623 3.23676 3.23977 3.24270 3.24537 3.28530 3.28984 3.29434 3.29817 3.33048 3.33685 3.33804 3.36701 3.39287 3.39409 3.40343 3.48807 3.48990 3.49453 3.62361 3.73986 3.74382 3.79782 3.86595 3.86754 3.88906 7.49673 7.51096 7.51287 7.52846 7.55434 7.55633 7.56766 26.46971 2-A. 7.2578 17.0431 -11.0312 21.5599 -64.3428 -161.4886 -201.9556 -8.4058 20.7225 8.8424 78.2529 -18.8929 -59.3599 -8.4058 20.7225 8.8424 6.3622 185.2458 -189.7963 10.4546 -205.8683 -73.0777 111.2322 118.6838 -7.2157 9.3581 -8542.7948 -3460.4156 -3932.8372 -161.3425 620.9569 140.0745 55.2386 78.1454 85.4974 -2561.5078 -2809.7549 -1071.2830 43.2680 -246.8031 -71.3781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-N196 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_3a1_19_OH/Ni_3a1_19_OH.com auto generated 1 2 Version=ES64L-G09RevE.01 State=2-A HF=-1764.3658988 S2=0.786667 S2-1=0. S2A=0.750179 RMSD=3.512e-09 Dipole=2.8554541,6.7052798,-4.3399906 Quadrupole=58.1790905,-14.0464276,-44.1326629,-6.2495364,15.4066659,6.5741266 PG=C01 [X(C27H20N6Ni1O3)] 0 -0.059499 -0.337549 0.020939 0 -1.344779 -0.317507 3.907101 0 -0.881256 -0.146479 2.759327 0 -0.530053 -1.079345 1.941888 0 -0.663836 1.260588 2.24121 0 -0.849594 2.430799 2.971684 0 -0.536585 3.64962 2.361276 0 -0.046602 3.677867 1.055116 0 0.11123 2.471127 0.36288 0 0.593557 2.307931 -1.022599 0 1.076975 3.344092 -1.823385 0 1.491926 3.046659 -3.123401 0 1.409289 1.734299 -3.589241 0 0.915682 0.748317 -2.733068 0 0.522632 1.031416 -1.484986 0 -0.207868 1.312539 0.978562 0 -1.220682 2.377533 3.988092 0 -0.669904 4.578865 2.90406 0 0.201392 4.61834 0.578842 0 1.133073 4.357387 -1.443786 0 1.873999 3.83517 -3.762592 0 1.71872 1.469835 -4.593536 0 0.826871 -0.287981 -3.040851 0 -0.008704 -1.908036 -0.932972 0 0.947332 -2.002559 -1.135242 0 -2.029935 -0.304399 -0.427147 0 -2.595423 0.672587 -1.189014 0 -3.938359 0.644781 -1.500022 0 -4.721882 -0.419028 -1.017375 0 -6.112106 -0.572924 -1.258583 0 -6.774625 -1.662077 -0.735603 0 -6.088497 -2.636599 0.042454 0 -4.740966 -2.518193 0.295475 0 -4.035622 -1.402912 -0.231848 0 -2.703811 -1.311509 0.036216 0 -1.940309 1.458213 -1.536138 0 -4.370876 1.433153 -2.106358 0 -6.630715 0.172141 -1.852942 0 -7.837539 -1.785343 -0.91629 0 -6.641361 -3.481693 0.43899 0 -4.200761 -3.249877 0.88644 0 1.940207 -0.561477 0.428833 0 2.551194 -0.018214 1.514639 0 3.90529 -0.179275 1.729537 0 4.655241 -0.921493 0.800691 0 6.049963 -1.167201 0.900446 0 6.677442 -1.915441 -0.071153 0 5.95149 -2.446849 -1.174849 0 4.599237 -2.228726 -1.303728 0 3.929713 -1.459748 -0.313689 0 2.593584 -1.257292 -0.458916 0 1.92386 0.53774 2.19609 0 4.37116 0.26112 2.604225 0 6.598558 -0.760841 1.743665 0 7.742953 -2.108119 -0.000508 0 6.478262 -3.032013 -1.921236 0 4.029301 -2.626588 -2.136368