Gaussian 16 4-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP SP #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 guess=readgeom=checkpoint 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0651,-1.8402,1.289;-1.1253,-2.7329,1.8652;.2081,-2.7467,1.3872;.6092,-1.9229,.3818;-.3362,-.9913,-.3258;-1.7174,-1.0039,.2747;-3.0785,-1.8184,1.6752;-1.4224,-3.39,2.6717;.9267,-3.4169,1.8464;-2.4436,-.3193,-.1512;1.6379,-1.9336,.0368;.2045,.435,-.4892;.2506,1.0168,-1.7703;.733,2.3183,-1.9153;1.1605,3.0477,-.8145;1.098,2.4763,.448;.6224,1.176,.6319;.7675,2.7619,-2.9044;1.5313,4.0584,-.9394;1.4174,3.0451,1.3148;-.4371,-1.3907,-1.3459;-.2161,.2803,-3.0055;-1.255,-.0467,-2.9138;-.1474,.9304,-3.8777;.3921,-.6065,-3.2029;.586,.6223,2.0367;-.3236,.0533,2.2315;1.4309,-.0469,2.2169;.6436,1.4386,2.758; g16 Output=mXy_rad_PhHatt_d_ircr_maqzvp.log nprocshared=8 mem=32GB oldchk=mXy_rad_PhHatt_d_ircr chk=mXy_rad_PhHatt_d_ircr_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/29=2,38=1,112=403150,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp ma-qzvp Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/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. (5D, 7F) 7 8 9 10 11 18 19 20 21 23 24 25 27 28 29 S 4 1.00 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.00 5.9853725000e-01 1.0000000000e+00 S 1 1.00 2.1397624000e-01 1.0000000000e+00 S 1 1.00 8.0316286000e-02 1.0000000000e+00 P 1 1.00 2.2920000000e+00 1.0000000000e+00 P 1 1.00 8.3800000000e-01 1.0000000000e+00 P 1 1.00 2.9200000000e-01 1.0000000000e+00 D 1 1.00 2.0620000000e+00 1.0000000000e+00 D 1 1.00 6.6200000000e-01 1.0000000000e+00 F 1 1.00 1.3970000000e+00 1.0000000000e+00 1 2 3 4 5 6 12 13 14 15 16 17 22 26 S 8 1.00 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.00 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.00 5.2403957464e+00 1.0000000000e+00 S 1 1.00 2.2905022379e+00 1.0000000000e+00 S 1 1.00 6.9673283006e-01 1.0000000000e+00 S 1 1.00 2.7599337363e-01 1.0000000000e+00 S 1 1.00 1.0739884389e-01 1.0000000000e+00 P 5 1.00 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.00 4.6050725555e-01 1.0000000000e+00 P 1 1.00 1.8937530913e-01 1.0000000000e+00 P 1 1.00 7.5983791611e-02 1.0000000000e+00 D 1 1.00 1.8480000000e+00 1.0000000000e+00 D 1 1.00 6.4900000000e-01 1.0000000000e+00 D 1 1.00 2.2800000000e-01 1.0000000000e+00 F 1 1.00 1.4190000000e+00 1.0000000000e+00 F 1 1.00 4.8500000000e-01 1.0000000000e+00 G 1 1.00 1.0110000000e+00 1.0000000000e+00 S 1 1.00 3.5799614630e-02 1.0000000000e+00 P 1 1.00 2.5327930537e-02 1.0000000000e+00 1 6 No pseudopotential on this center. 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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 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 6 No pseudopotential on this center. 17 6 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 6 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 6 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. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 29 29 29 1.00e+00 60 F Grimme-D3 -0.0014541769 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.418455 0.000000 2.449209 1.416539 0.000000 2.825165 2.421762 1.360269 0.000000 2.513465 2.907974 2.512363 1.504071 0.000000 1.359852 2.422738 2.825324 2.503787 1.506170 0.000000 1.084686 2.165008 3.427258 3.909282 3.494036 2.115968 0.000000 2.174121 1.081943 2.173101 3.394631 3.989859 3.395055 2.491119 0.000000 3.427491 2.163132 1.084690 2.116134 3.492428 3.909529 4.315822 2.490049 0.000000 2.128519 3.410123 3.910257 3.489255 2.218850 1.085069 2.446613 4.294282 4.994459 0.000000 3.910079 3.408384 2.128157 1.085067 2.217245 3.489803 4.994147 4.292948 2.445552 4.393122 0.000000 3.672829 4.164974 3.693793 2.546029 1.534060 2.519452 4.532119 5.221967 4.562237 2.774109 2.818081 0.000000 4.783770 5.400923 4.912772 3.660855 2.542295 3.484002 5.567088 6.476920 5.761542 3.415493 3.727557 1.407777 0.000000 5.948967 6.577208 6.069258 4.824900 3.823985 4.673063 6.673163 7.633555 6.861504 4.490002 4.765258 2.420704 1.395564 0.000000 6.222612 6.769109 6.271342 5.142211 4.334990 5.087633 6.917083 7.763328 6.994747 4.976579 5.076029 2.801043 2.421947 1.387947 0.000000 5.417089 5.838436 5.380897 4.426834 3.831415 4.479772 6.114998 6.760999 6.059305 4.551658 4.461849 2.417327 2.787271 2.396485 1.387194 0.000000 4.092923 4.455884 4.016174 3.109021 2.555960 3.217794 4.873532 5.402832 4.760508 3.499952 3.324873 1.407247 2.435930 2.793727 2.425868 1.396732 0.000000 6.840184 7.518290 7.005404 5.724674 4.685494 5.519308 7.532822 8.586926 7.795748 5.233113 5.608566 3.400713 2.144491 1.084629 2.145651 3.380749 3.878332 0.000000 7.259049 7.813141 7.312573 6.194555 5.418795 6.136374 7.913457 8.788840 8.000438 5.965384 6.071961 3.884854 3.403203 2.148840 1.083812 2.148419 3.406378 2.474979 0.000000 5.999611 6.336716 5.917190 5.119140 4.696728 5.225302 6.633011 7.163575 6.502412 5.326970 5.144880 3.396794 3.872118 3.380846 2.144781 1.084886 2.142947 4.278388 2.474129 0.000000 3.129689 3.547653 3.118408 2.088676 1.100114 2.101162 4.035646 4.594464 4.019471 2.569239 2.551830 2.116319 2.539520 3.930650 4.746992 4.530801 3.409058 4.596122 5.807973 5.494995 0.000000 5.134019 5.799090 5.351475 4.124172 2.968523 3.829171 5.874212 6.867116 6.206165 3.669901 4.194508 2.555904 1.511939 2.498539 3.788616 4.298327 3.838675 2.671315 4.647136 5.383071 2.365484 0.000000 4.640712 5.483669 5.284759 4.225616 2.904159 3.360976 5.246163 6.511789 6.227161 3.019724 4.542548 2.870714 2.169270 3.246965 4.451635 4.817041 4.194191 3.461096 5.339836 5.880700 2.221172 1.093047 0.000000 6.168414 6.881650 6.431696 5.182385 4.042872 4.842425 6.854353 7.949037 7.267640 4.552094 5.168443 3.442626 2.146468 2.559836 3.946761 4.759502 4.581415 2.266907 4.608284 5.820954 3.447000 1.090019 1.763778 0.000000 5.266577 5.701685 5.067837 3.824886 2.992661 4.086708 6.108098 6.749176 5.803414 4.175661 3.715975 2.912763 2.169665 3.213803 4.432593 4.830208 4.235019 3.402379 5.308715 5.898749 2.179688 1.093298 1.763478 1.763067 0.000000 3.694780 3.770333 3.451800 3.036034 3.005861 3.324886 4.417705 4.531634 4.058031 3.853841 3.411546 2.561326 3.841978 4.302979 3.787044 2.494657 1.510412 5.387492 4.642996 2.661270 4.066975 5.116971 5.323886 5.967654 5.385187 0.000000 2.739840 2.922324 2.972494 2.863079 2.762462 2.624832 3.376724 3.641111 3.708656 3.211054 3.551350 2.797623 4.156008 4.841734 4.521842 3.327568 2.171222 5.908032 5.434721 3.580835 3.859493 5.243018 5.229883 6.174422 5.520889 1.090446 0.000000 4.037183 3.724566 3.077771 2.750008 3.237223 3.820974 4.875030 4.418645 3.427598 4.549058 2.890596 3.009843 4.292098 4.812067 4.340424 3.099449 2.159047 5.878571 5.179403 3.220962 4.241277 5.485706 5.791203 6.371093 5.546745 1.092768 1.757379 0.000000 4.499522 4.618182 4.425564 4.116742 4.046465 4.207975 5.063044 5.252746 4.948453 4.591814 4.445818 3.426937 4.564795 4.756152 3.952085 2.572797 2.142384 5.816285 4.617583 2.293991 5.100417 5.941215 6.162773 6.701994 6.306933 1.090852 1.769641 1.766142 0.000000 1.3140936 0.5234115 0.4349439 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1572 1572 1572 1572 1572 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -542.403931382906 -542.437016852704 -0.033085469798 -542.471222283913 -0.034205431209 -542.471291497650 -0.000069213737 -542.471321503546 -0.000030005896 -542.471323759885 -0.000002256339 -542.471323938803 -0.000000178918 -542.471323950759 -0.000000011956 -542.471323952295 -0.000000001536 -542.471323952659 -0.000000000364 -542.471323952750 -0.000000000092 -542.471323952799 -0.000000000049 -542.471323952820 -0.000000000021 -542.471323953 13 0.7830 5.399104297519e+02 -2.940081415545e+03 1.016337049030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4289895065 LenY= 4287368555 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.7830 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 C C C C C C H H H H H C C C C C C H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 -0.04706 0.09076 -0.04814 0.06596 -0.03131 0.06375 0.00175 -0.00898 0.00182 -0.00642 -0.00683 0.05091 -0.00163 0.00142 -0.00031 0.00153 -0.00242 0.00007 0.00002 0.00008 0.03725 0.00099 0.00030 0.00055 0.00040 0.00501 0.00022 0.00011 0.00112 -52.90047 102.02637 -54.12010 74.15519 -35.19464 71.67046 7.83986 -40.12684 8.12322 -28.70704 -30.54428 57.22820 -1.83258 1.59289 -0.34816 1.72545 -2.72062 0.31391 0.08665 0.36798 166.51268 1.10905 1.36061 2.45526 1.78593 5.63564 0.97550 0.48316 5.00863 -18.87620 36.40555 -19.31140 26.46042 -12.55832 25.57380 2.79746 -14.31825 2.89857 -10.24339 -10.89896 20.42045 -0.65391 0.56838 -0.12423 0.61568 -0.97079 0.11201 0.03092 0.13130 59.41586 0.39574 0.48550 0.87610 0.63726 2.01094 0.34808 0.17240 1.78721 -17.64570 34.03233 -18.05252 24.73551 -11.73967 23.90669 2.61510 -13.38487 2.70962 -9.57564 -10.18848 19.08927 -0.61128 0.53133 -0.11613 0.57555 -0.90750 0.10471 0.02890 0.12274 55.54265 0.36994 0.45385 0.81899 0.59572 1.87985 0.32539 0.16117 1.67070 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 0.048353 -0.248197 0.062160 -0.169808 -0.007146 -0.166904 -0.001178 -0.032391 0.003866 0.000500 0.027988 -0.013033 -0.004869 -0.000829 -0.002302 -0.000227 -0.004396 -0.000647 -0.000380 -0.000533 -0.003769 -0.002649 -0.001637 -0.001125 -0.001606 -0.001940 -0.002326 -0.000019 -0.001302 -0.029658 0.141019 -0.040598 0.081976 0.001231 0.093801 0.001163 0.009198 -0.003388 0.007345 -0.016743 0.043083 0.001747 0.001971 0.002101 0.002244 0.003874 0.000554 0.000710 0.001324 -0.006149 0.001656 -0.001254 -0.000270 -0.001513 0.005883 0.001650 0.000305 0.001324 -0.018696 0.107178 -0.021563 0.087831 0.005915 0.073104 0.000015 0.023193 -0.000479 -0.007844 -0.011245 -0.030050 0.003122 -0.001142 0.000201 -0.002017 0.000523 0.000093 -0.000329 -0.000791 0.009919 0.000993 0.002891 0.001395 0.003119 -0.003943 0.000676 -0.000286 -0.000022 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 -0.041987 0.161235 -0.030778 0.107386 0.002425 0.100300 -0.003314 0.020905 0.001705 -0.020868 0.003755 0.028788 0.002387 0.000629 0.001970 0.001659 0.003954 0.000410 0.000482 0.000997 -0.001467 0.000620 -0.000617 0.000145 0.000049 0.001507 0.002188 0.002041 0.001241 -0.034617 0.147172 -0.043610 0.109349 0.004360 0.107248 0.001598 -0.010265 -0.006001 0.019741 -0.013763 -0.007059 -0.000659 -0.000594 0.000119 -0.000296 0.001496 -0.000316 -0.000099 0.000179 0.000368 -0.000551 0.000703 -0.000264 -0.001598 0.001120 0.002644 0.002311 0.000893 -0.107581 0.412132 -0.107511 0.309715 0.013189 0.294812 -0.007113 -0.019052 -0.004092 -0.002787 0.012468 -0.015079 -0.004486 -0.001393 -0.000762 -0.000261 0.002200 -0.001031 -0.000315 0.000431 0.002515 -0.001738 -0.002817 -0.001436 -0.001959 0.001744 0.004403 0.004221 0.002267 0.2678 0.7015 0.6605 0.9484 -0.0711 -0.309 -0.1698 0.7092 -0.6843 -0.147 0.0628 0.0842 -19.724 8.425 11.299 -7.038 3.006 4.032 -6.579 2.81 3.769 1 C 13 0.9287 -0.369 0.0373 -0.273 -0.612 0.7422 0.2511 0.6994 0.6691 -0.3064 -0.2868 0.5932 -41.111 -38.489 79.6 -14.669 -13.734 28.403 -13.713 -12.839 26.552 2 C 13 0.2374 0.7085 0.6646 0.7154 -0.5904 0.3738 0.6572 0.3867 -0.647 -0.1518 0.0648 0.087 -20.365 8.692 11.673 -7.267 3.101 4.165 -6.793 2.899 3.894 3 C 13 -0.0387 -0.7031 0.71 0.9684 -0.2015 -0.1467 0.2462 0.6819 0.6887 -0.2249 -0.2087 0.4336 -30.173 -28.007 58.18 -10.766 -9.994 20.76 -10.065 -9.342 19.407 4 C 13 0.3929 0.6572 -0.6432 0.8993 -0.4207 0.1195 0.192 0.6254 0.7563 -0.0102 -0.0077 0.0179 -1.372 -1.033 2.406 -0.49 -0.369 0.858 -0.458 -0.345 0.802 5 C 13 -0.5003 -0.5065 0.7023 0.8307 -0.5096 0.2243 0.2443 0.6956 0.6756 -0.2159 -0.1995 0.4154 -28.973 -26.767 55.741 -10.338 -9.551 19.89 -9.664 -8.929 18.593 6 C 13 0.2196 0.6997 0.6799 0.918 0.0876 -0.3867 -0.3301 0.7091 -0.6231 -0.0068 -0.0022 0.009 -3.622 -1.156 4.778 -1.292 -0.413 1.705 -1.208 -0.386 1.594 7 H 1 0.928 -0.3707 0.0383 0.2547 0.7058 0.6611 -0.2721 -0.6037 0.7494 -0.0412 -0.0011 0.0423 -21.964 -0.589 22.553 -7.837 -0.21 8.047 -7.326 -0.196 7.523 8 H 1 0.278 0.67 0.6884 -0.5964 0.6821 -0.4231 0.753 0.293 -0.5892 -0.0069 -0.0023 0.0092 -3.673 -1.249 4.922 -1.311 -0.446 1.756 -1.225 -0.417 1.642 9 H 1 0.693 0.3586 -0.6255 0.2569 0.6878 0.6789 0.6737 -0.6311 0.3845 -0.0281 -0.0032 0.0313 -15.002 -1.707 16.709 -5.353 -0.609 5.962 -5.004 -0.569 5.574 10 H 1 -0.2062 0.7226 -0.6598 0.2208 0.6913 0.688 0.9533 -0.0038 -0.3021 -0.0292 -0.0031 0.0323 -15.58 -1.673 17.253 -5.559 -0.597 6.156 -5.197 -0.558 5.755 11 H 1 0.1438 0.1393 0.9797 0.9124 -0.4021 -0.0768 0.3832 0.905 -0.185 -0.0332 -0.0251 0.0584 -4.459 -3.371 7.831 -1.591 -1.203 2.794 -1.487 -1.125 2.612 12 C 13 0.9239 -0.3647 -0.1161 0.3435 0.6562 0.6719 -0.1689 -0.6606 0.7315 -0.0057 -0.0016 0.0073 -0.769 -0.214 0.983 -0.274 -0.076 0.351 -0.256 -0.071 0.328 13 C 13 0.3697 0.2666 0.8901 0.9019 -0.3331 -0.2749 0.2232 0.9044 -0.3636 -0.0018 -9.0E-4 0.0027 -0.242 -0.118 0.361 -0.086 -0.042 0.129 -0.081 -0.039 0.12 14 C 13 0.9228 -0.3668 -0.1179 0.1933 0.1761 0.9652 0.3333 0.9135 -0.2334 -0.0031 1.0E-4 0.003 -0.416 0.012 0.404 -0.148 0.004 0.144 -0.139 0.004 0.135 15 C 13 0.1613 -0.0023 0.9869 0.8784 -0.4555 -0.1446 0.4499 0.8902 -0.0714 -0.0021 -0.001 0.0031 -0.277 -0.139 0.416 -0.099 -0.05 0.149 -0.092 -0.046 0.139 16 C 13 0.9317 -0.3506 -0.0949 -0.0585 -0.4027 0.9135 0.3585 0.8455 0.3957 -0.006 -5.0E-4 0.0066 -0.81 -0.073 0.883 -0.289 -0.026 0.315 -0.27 -0.024 0.295 17 C 13 0.9485 -0.3153 -0.0287 0.2133 0.5692 0.7941 0.2341 0.7593 -0.6072 -8.0E-4 -7.0E-4 0.0015 -0.413 -0.39 0.803 -0.147 -0.139 0.286 -0.138 -0.13 0.268 18 H 1 0.9192 -0.3764 -0.1162 0.1976 0.1852 0.9626 0.3408 0.9078 -0.2446 -6.0E-4 -4.0E-4 0.001 -0.302 -0.219 0.521 -0.108 -0.078 0.186 -0.101 -0.073 0.174 19 H 1 0.9085 -0.4102 0.0795 -0.1435 -0.1275 0.9814 0.3924 0.9031 0.1747 -0.001 -9.0E-4 0.0018 -0.516 -0.466 0.982 -0.184 -0.166 0.35 -0.172 -0.155 0.328 20 H 1 0.4024 0.9044 -0.1416 0.9154 -0.3993 0.0512 0.0102 0.1502 0.9886 -0.0072 -0.0031 0.0103 -3.839 -1.659 5.498 -1.37 -0.592 1.962 -1.281 -0.553 1.834 21 H 1 0.9901 -0.1 0.0988 -0.0122 0.6395 0.7687 0.14 0.7622 -0.632 -0.0028 -4.0E-4 0.0032 -0.371 -0.06 0.431 -0.132 -0.021 0.154 -0.124 -0.02 0.144 22 C 13 0.2316 0.8811 0.4123 0.9616 -0.1431 -0.2342 0.1474 -0.4507 0.8804 -0.0027 -0.0017 0.0045 -1.459 -0.915 2.374 -0.521 -0.327 0.847 -0.487 -0.305 0.792 23 H 1 0.9908 0.0444 0.1275 -0.1017 0.8666 0.4886 -0.0888 -0.497 0.8632 -0.0012 -0.0011 0.0022 -0.615 -0.585 1.2 -0.219 -0.209 0.428 -0.205 -0.195 0.4 24 H 1 0.6031 0.6883 0.403 0.7565 -0.6539 -0.0153 -0.253 -0.3141 0.9151 -0.0026 -0.0016 0.0042 -1.396 -0.862 2.259 -0.498 -0.308 0.806 -0.466 -0.288 0.753 25 H 1 -0.3393 -0.1072 0.9346 0.9201 -0.2446 0.306 0.1958 0.9637 0.1816 -0.0046 -0.002 0.0065 -0.611 -0.264 0.875 -0.218 -0.094 0.312 -0.204 -0.088 0.292 26 C 13 0.7622 0.1896 -0.619 -0.5461 0.7018 -0.4575 0.3476 0.6867 0.6384 -0.0039 -0.0029 0.0069 -2.097 -1.559 3.656 -0.748 -0.556 1.304 -0.699 -0.52 1.219 27 H 1 -0.0951 -0.6533 0.7511 0.8807 -0.4069 -0.2424 0.464 0.6384 0.6141 -0.0043 -0.0016 0.0058 -2.268 -0.853 3.12 -0.809 -0.304 1.113 -0.756 -0.284 1.041 28 H 1 PT92001.400S Wed Mar 4 17:20:35 2026 -10.55044 -10.54837 -10.54425 -10.54323 -10.54151 -10.53859 -10.53774 -10.53738 -10.52767 -0.97754 -0.94955 -0.88234 -0.87734 -0.84886 -0.82987 -0.78087 -0.76790 -0.71518 -0.67957 -0.65932 -0.65325 -0.59492 -0.56996 -0.56137 -0.53248 -0.52141 -0.50729 -0.49086 -0.48854 -0.48104 -0.47858 -0.47172 -0.46521 -0.46171 -0.43495 -0.42596 -0.41549 -0.40447 -0.39157 -0.38811 -0.37711 -0.33486 -0.29415 -0.29304 -0.21640 -0.00617 0.00324 0.00486 0.00627 0.00809 0.01595 0.01758 0.02049 0.02188 0.02354 0.02745 0.03592 0.03795 0.04046 0.04092 0.04622 0.04992 0.05297 0.05679 0.06255 0.06367 0.06616 0.07192 0.07262 0.07971 0.08088 0.08163 0.08667 0.08689 0.09185 0.09389 0.09884 0.10079 0.10257 0.10523 0.10804 0.11001 0.11132 0.11190 0.11355 0.11572 0.12013 0.12261 0.12568 0.12617 0.12877 0.13202 0.13376 0.13633 0.13710 0.13993 0.14692 0.14769 0.15483 0.15541 0.15919 0.17116 0.17594 0.18046 0.18644 0.19010 0.19154 0.19699 0.20344 0.21328 0.22113 0.22188 0.23059 0.23533 0.23596 0.23941 0.24308 0.24820 0.24939 0.25279 0.25606 0.25876 0.26148 0.26398 0.26771 0.26939 0.27272 0.27778 0.28250 0.28391 0.29129 0.29199 0.29493 0.30029 0.30521 0.31136 0.31355 0.31968 0.32215 0.32552 0.33304 0.33636 0.33792 0.33804 0.34012 0.34415 0.34655 0.35177 0.35509 0.35624 0.35920 0.36497 0.36768 0.37445 0.37751 0.38617 0.38663 0.39309 0.39451 0.40015 0.40905 0.41159 0.41272 0.41664 0.42361 0.43054 0.43107 0.43510 0.43974 0.44960 0.45172 0.45603 0.46010 0.46494 0.47100 0.48158 0.48761 0.49430 0.50024 0.51196 0.51640 0.52431 0.53097 0.53390 0.53921 0.55126 0.56169 0.56482 0.57112 0.57413 0.57856 0.58719 0.58875 0.59290 0.60135 0.60959 0.61842 0.62343 0.63066 0.63885 0.64641 0.64766 0.65317 0.65769 0.66878 0.67036 0.67238 0.67960 0.68198 0.68984 0.69521 0.71075 0.71292 0.71518 0.72202 0.73077 0.73588 0.73922 0.74574 0.74916 0.76152 0.76709 0.76869 0.77325 0.78373 0.78792 0.79866 0.80211 0.80239 0.81149 0.81468 0.81855 0.82506 0.83017 0.83443 0.83969 0.84371 0.84914 0.85289 0.85742 0.85916 0.86269 0.87219 0.87653 0.88475 0.88745 0.89370 0.89803 0.90470 0.91033 0.91364 0.92274 0.92489 0.93124 0.93445 0.94001 0.94321 0.94665 0.95068 0.95328 0.95984 0.96584 0.97390 0.98293 0.99040 0.99144 1.00071 1.00705 1.00883 1.01326 1.01822 1.02385 1.02686 1.03033 1.03332 1.04170 1.04438 1.05354 1.06031 1.06352 1.07021 1.08198 1.08500 1.08929 1.09331 1.09757 1.10346 1.10637 1.11363 1.12249 1.12722 1.13093 1.13624 1.14300 1.15154 1.15950 1.16594 1.16865 1.17643 1.18447 1.19479 1.19901 1.20561 1.20776 1.21563 1.21750 1.22604 1.23926 1.24269 1.25125 1.26237 1.26529 1.27049 1.27479 1.28219 1.28377 1.29102 1.29725 1.30972 1.31961 1.32614 1.32947 1.34122 1.34788 1.35114 1.35579 1.37170 1.37964 1.38411 1.38658 1.39621 1.40800 1.41540 1.42024 1.43711 1.44650 1.45107 1.45595 1.46532 1.48042 1.48634 1.49237 1.49442 1.51004 1.51421 1.53037 1.53449 1.54833 1.55696 1.56228 1.57102 1.57855 1.59687 1.60176 1.60968 1.61657 1.62024 1.63672 1.65841 1.66758 1.67816 1.68442 1.69417 1.70193 1.70863 1.71489 1.72374 1.73581 1.74054 1.74996 1.75280 1.75946 1.76924 1.78967 1.79451 1.80069 1.81023 1.81702 1.82241 1.83500 1.84467 1.84933 1.85362 1.86267 1.86858 1.87574 1.88121 1.88645 1.89562 1.90237 1.91278 1.92249 1.92842 1.93310 1.93821 1.94680 1.95285 1.96107 1.96450 1.98532 1.98890 1.99393 2.00171 2.00377 2.00987 2.01490 2.01888 2.02503 2.03717 2.04115 2.04803 2.05211 2.06049 2.06296 2.06697 2.07858 2.08049 2.08622 2.09275 2.09443 2.10532 2.11229 2.11559 2.12184 2.12722 2.13222 2.13548 2.14278 2.15717 2.16078 2.16637 2.16829 2.17174 2.17926 2.18197 2.19043 2.19135 2.19758 2.20114 2.20704 2.21326 2.22251 2.22663 2.22991 2.23529 2.24159 2.25016 2.25098 2.25737 2.26631 2.27106 2.27485 2.28056 2.28911 2.29099 2.29417 2.29940 2.30241 2.30762 2.31229 2.31547 2.32087 2.33518 2.34210 2.34667 2.35355 2.35958 2.36407 2.36560 2.38171 2.39045 2.39516 2.40386 2.40843 2.41501 2.41655 2.42889 2.43714 2.44132 2.45045 2.46314 2.46442 2.47205 2.47992 2.48492 2.49137 2.49998 2.50300 2.50714 2.51220 2.52278 2.52652 2.53549 2.54033 2.54179 2.54521 2.55211 2.56262 2.56451 2.57132 2.57648 2.58895 2.59476 2.60290 2.60402 2.61007 2.61623 2.62425 2.62820 2.63560 2.63946 2.64505 2.64900 2.65240 2.65633 2.67041 2.67727 2.68225 2.69039 2.69816 2.70542 2.70643 2.71280 2.71494 2.72075 2.72778 2.73778 2.74172 2.74745 2.75420 2.75805 2.76057 2.76755 2.77252 2.77829 2.78118 2.79307 2.79460 2.79576 2.80033 2.80356 2.81016 2.81665 2.82490 2.83569 2.83643 2.84580 2.85662 2.86020 2.86883 2.87961 2.88308 2.89240 2.89630 2.90275 2.90853 2.91546 2.91945 2.92691 2.93729 2.94606 2.95686 2.95949 2.96819 2.97605 2.97894 2.98717 2.99702 3.00623 3.01625 3.02453 3.03110 3.03410 3.04264 3.04712 3.05619 3.06260 3.08577 3.09205 3.09466 3.10669 3.11090 3.11924 3.13354 3.14278 3.14893 3.15889 3.16809 3.18318 3.18554 3.18808 3.20233 3.20843 3.21818 3.23237 3.24700 3.25589 3.25852 3.26565 3.27703 3.28841 3.29943 3.31154 3.32294 3.33297 3.35291 3.35655 3.35988 3.37257 3.37767 3.39234 3.39978 3.40754 3.41021 3.42524 3.42618 3.42985 3.43700 3.44589 3.45390 3.46026 3.46932 3.47670 3.48779 3.49204 3.49756 3.50023 3.51186 3.52878 3.53005 3.53951 3.54968 3.55314 3.56538 3.57320 3.58475 3.59420 3.60362 3.61614 3.62591 3.63307 3.64571 3.66136 3.66943 3.68262 3.68872 3.70114 3.70441 3.71988 3.73888 3.74795 3.76013 3.77096 3.77910 3.79367 3.80408 3.81047 3.82078 3.83788 3.84501 3.86231 3.87083 3.88799 3.89717 3.90646 3.90816 3.92880 3.94180 3.95810 3.96825 3.97636 3.99198 4.00634 4.02910 4.03440 4.05451 4.06455 4.08312 4.09119 4.10607 4.11707 4.14400 4.15266 4.15988 4.16909 4.18037 4.21690 4.22862 4.24223 4.26641 4.30309 4.31274 4.33105 4.34954 4.38580 4.41468 4.45841 4.47040 4.48786 4.49971 4.51198 4.52224 4.56198 4.57440 4.58998 4.61096 4.64365 4.65465 4.67653 4.72651 4.73984 4.76183 4.76984 4.78186 4.80874 4.81909 4.85174 4.85806 4.88976 4.90991 4.91627 4.92854 4.93264 4.93572 4.96663 4.99611 5.01655 5.02810 5.03727 5.06060 5.06283 5.07761 5.08537 5.09332 5.09871 5.10550 5.11357 5.12082 5.12818 5.13343 5.14311 5.16757 5.17281 5.17836 5.18684 5.20211 5.20923 5.21897 5.23000 5.24464 5.25157 5.25543 5.28104 5.29693 5.29859 5.31885 5.32947 5.33213 5.33678 5.34608 5.35528 5.36999 5.37601 5.38280 5.38503 5.39093 5.41121 5.41653 5.43976 5.44384 5.45715 5.46080 5.46650 5.47401 5.48670 5.49423 5.50085 5.51077 5.51596 5.52956 5.53406 5.54390 5.55062 5.56567 5.56828 5.58103 5.61527 5.62205 5.62963 5.64884 5.66016 5.66582 5.67118 5.67793 5.68085 5.69684 5.72190 5.73116 5.73479 5.74109 5.75357 5.75729 5.76492 5.76892 5.77927 5.78134 5.79772 5.80827 5.81003 5.81245 5.81617 5.83499 5.83697 5.84680 5.85696 5.86104 5.86258 5.86370 5.87168 5.87943 5.88587 5.89108 5.90272 5.90994 5.91525 5.91836 5.92129 5.92761 5.93300 5.93418 5.94111 5.94580 5.95715 5.96275 5.96480 5.97868 5.98394 5.99159 5.99393 5.99763 6.00812 6.01391 6.02161 6.02405 6.02869 6.03265 6.04220 6.04738 6.05933 6.06397 6.06484 6.07191 6.07380 6.09130 6.09353 6.09716 6.09999 6.11036 6.11760 6.12172 6.12616 6.13255 6.13906 6.14222 6.15292 6.15989 6.16868 6.17828 6.19045 6.19856 6.20097 6.20968 6.21392 6.22273 6.22960 6.23042 6.24331 6.25508 6.25799 6.26015 6.26763 6.27395 6.28032 6.28614 6.29288 6.29694 6.31154 6.31798 6.32473 6.33783 6.34489 6.35418 6.36055 6.36721 6.37485 6.38215 6.38715 6.40219 6.40578 6.40843 6.41169 6.41309 6.42461 6.43621 6.43899 6.44097 6.45253 6.45662 6.45926 6.46880 6.47161 6.48084 6.48813 6.49017 6.49427 6.50736 6.51386 6.52963 6.53290 6.53512 6.54860 6.54983 6.55802 6.56475 6.57346 6.57726 6.58743 6.59370 6.59589 6.60270 6.60521 6.61340 6.62444 6.62858 6.64134 6.64949 6.65857 6.66960 6.67476 6.68068 6.69062 6.69429 6.70196 6.70490 6.71379 6.72153 6.74295 6.74835 6.75479 6.76648 6.77182 6.78013 6.78235 6.80070 6.81070 6.82130 6.82639 6.83620 6.84007 6.86002 6.86878 6.88980 6.89579 6.90811 6.92341 6.92674 6.94511 6.95472 6.95765 6.96684 6.97222 6.98921 7.00134 7.00345 7.02174 7.03242 7.04005 7.05416 7.07668 7.08090 7.09048 7.11422 7.13698 7.14939 7.16372 7.17235 7.17722 7.19183 7.19417 7.21149 7.23047 7.23401 7.24773 7.25393 7.26196 7.26488 7.27357 7.28766 7.29898 7.30664 7.31318 7.32380 7.32678 7.34311 7.34422 7.35989 7.36212 7.36507 7.37447 7.37994 7.38451 7.39439 7.39502 7.39835 7.40414 7.41246 7.42267 7.43032 7.43409 7.45492 7.46553 7.47461 7.48013 7.48960 7.49958 7.51167 7.52119 7.52378 7.53713 7.54552 7.55487 7.56142 7.57671 7.57811 7.59046 7.59470 7.60904 7.61828 7.62760 7.63691 7.63988 7.64527 7.66033 7.68214 7.69379 7.69646 7.70625 7.72412 7.72959 7.73467 7.74069 7.75542 7.75755 7.77160 7.77853 7.78255 7.78923 7.79686 7.80102 7.81607 7.83295 7.83720 7.84247 7.85573 7.86229 7.86986 7.87306 7.88594 7.89487 7.90732 7.91716 7.92038 7.93555 7.93747 7.94659 7.95720 7.97264 7.97479 7.97628 7.98293 7.99638 8.00514 8.01234 8.02573 8.03822 8.04417 8.04815 8.05677 8.06566 8.06970 8.08356 8.08972 8.09646 8.10920 8.11348 8.12124 8.12922 8.13063 8.14427 8.15301 8.16273 8.16816 8.16933 8.17395 8.18071 8.19152 8.19874 8.20124 8.22343 8.23004 8.23828 8.24393 8.25869 8.26951 8.27624 8.27938 8.28016 8.29489 8.29813 8.31930 8.32127 8.32412 8.33960 8.34650 8.35135 8.36848 8.37081 8.38494 8.39304 8.40000 8.42202 8.42434 8.42844 8.43834 8.44559 8.45488 8.45494 8.46422 8.46814 8.47567 8.48758 8.49514 8.49834 8.50498 8.51646 8.53017 8.53266 8.55800 8.55984 8.59218 8.59733 8.60283 8.62431 8.63283 8.65701 8.65752 8.68713 8.69433 8.70414 8.71404 8.72065 8.73136 8.73762 8.74755 8.77028 8.78503 8.78911 8.79396 8.81625 8.83951 8.84940 8.86906 8.87519 8.88894 8.90794 8.92726 8.95421 8.99412 9.03167 9.05263 9.06133 9.07483 9.10842 9.17552 9.20824 9.23031 9.25950 9.27791 9.29662 9.31715 9.34918 9.35804 9.37305 9.44951 9.51270 9.51552 9.52777 9.53030 9.54763 9.55558 9.57049 9.57625 9.59472 9.61694 9.63345 9.64192 9.64661 9.65507 9.66007 9.67317 9.68132 9.69345 9.70092 9.72192 9.72961 9.74153 9.74550 9.75556 9.77773 9.78594 9.79891 9.81539 9.85435 9.87077 9.88320 9.93943 9.94608 9.95452 9.97335 9.98712 10.00478 10.02016 10.02406 10.06099 10.07069 10.08719 10.14104 10.16217 10.16901 10.21532 10.26348 10.26514 10.32547 10.34814 10.36427 10.41244 10.42168 10.45073 10.51319 10.55680 10.58566 10.69324 11.15372 11.22777 11.68577 11.82019 12.11091 12.17863 12.21610 12.27363 12.39927 12.57785 12.60569 12.78027 12.81817 12.90900 13.00927 13.22698 13.23423 28.14214 28.33337 28.53280 28.54373 28.56145 28.73260 28.86526 28.90927 29.03649 29.08995 29.19807 29.23074 29.30892 29.35783 145.67239 145.87039 146.03926 146.06008 146.07983 146.23403 146.33747 146.37044 146.56422 146.59405 146.70100 146.74451 146.80980 146.84896 -10.56109 -10.55482 -10.55351 -10.55271 -10.54861 -10.54781 -10.54567 -10.54487 -10.54422 -10.54152 -10.53857 -10.53772 -10.53736 -10.52760 -0.97502 -0.94432 -0.88190 -0.87382 -0.84302 -0.82568 -0.77788 -0.76760 -0.70577 -0.67457 -0.65721 -0.65273 -0.59091 -0.56699 -0.55614 -0.53028 -0.51702 -0.50417 -0.48920 -0.48587 -0.47970 -0.47462 -0.46905 -0.46455 -0.45734 -0.43350 -0.42053 -0.41501 -0.39707 -0.38821 -0.38447 -0.36139 -0.31387 -0.29302 -0.29209 -0.05381 -0.00516 0.00474 0.00583 0.00913 0.01171 0.01712 0.01922 0.02211 0.02344 0.02570 0.03028 0.03833 0.04196 0.04306 0.04402 0.04790 0.05253 0.05454 0.05815 0.06449 0.06536 0.06852 0.07482 0.07602 0.08185 0.08337 0.08463 0.08776 0.08913 0.09362 0.09614 0.10075 0.10262 0.10570 0.10835 0.10934 0.11138 0.11279 0.11437 0.11492 0.11819 0.12286 0.12568 0.12722 0.12833 0.13369 0.13538 0.13734 0.13880 0.14012 0.14589 0.14805 0.14977 0.15607 0.15753 0.16056 0.17408 0.17677 0.18157 0.18709 0.19117 0.19299 0.19841 0.20488 0.21450 0.22119 0.22193 0.22962 0.23507 0.23606 0.24061 0.24452 0.24902 0.24986 0.25293 0.25713 0.25932 0.26208 0.26316 0.26835 0.27047 0.27264 0.27802 0.28314 0.28476 0.29135 0.29295 0.29522 0.30041 0.30477 0.30780 0.31364 0.31875 0.32062 0.32565 0.33139 0.33556 0.33676 0.33935 0.33970 0.34412 0.34731 0.35023 0.35527 0.35703 0.35962 0.36435 0.36779 0.37560 0.37726 0.38552 0.38621 0.39368 0.39544 0.40216 0.40851 0.41134 0.41250 0.41606 0.42381 0.43105 0.43150 0.43467 0.43984 0.45047 0.45181 0.45695 0.46196 0.46551 0.47176 0.48065 0.48784 0.49488 0.49967 0.51222 0.51590 0.52375 0.53085 0.53260 0.53953 0.55069 0.56147 0.56539 0.57129 0.57334 0.57785 0.58508 0.58846 0.59157 0.60184 0.60994 0.61847 0.62324 0.62949 0.63985 0.64596 0.64834 0.65226 0.65797 0.66809 0.67023 0.67300 0.68078 0.68290 0.68970 0.69641 0.71138 0.71240 0.71467 0.72237 0.72996 0.73476 0.73865 0.74631 0.74816 0.76032 0.76677 0.76780 0.77242 0.78418 0.78787 0.79784 0.80180 0.80220 0.81033 0.81471 0.81838 0.82432 0.82924 0.83390 0.83977 0.84348 0.84884 0.85178 0.85699 0.85936 0.86267 0.87197 0.87705 0.88543 0.88672 0.89306 0.89905 0.90434 0.91009 0.91304 0.92291 0.92473 0.93086 0.93465 0.93965 0.94301 0.94634 0.95000 0.95254 0.96023 0.96455 0.97323 0.98041 0.98905 0.99036 0.99898 1.00680 1.00840 1.01275 1.01898 1.02435 1.02632 1.02953 1.03213 1.04167 1.04536 1.05465 1.05982 1.06400 1.06959 1.08289 1.08421 1.08856 1.09318 1.09766 1.10287 1.10633 1.11194 1.12253 1.12520 1.12949 1.13622 1.14327 1.15109 1.15717 1.16556 1.16819 1.17601 1.18324 1.19250 1.19784 1.20522 1.20761 1.21486 1.21738 1.22591 1.23864 1.24218 1.25088 1.26261 1.26452 1.26837 1.27501 1.28135 1.28225 1.28729 1.29502 1.30863 1.31865 1.32474 1.32889 1.34056 1.34799 1.35053 1.35507 1.37043 1.37912 1.38324 1.38637 1.39421 1.40789 1.41447 1.41861 1.43227 1.44535 1.45066 1.45428 1.46380 1.48043 1.48633 1.49161 1.49407 1.50930 1.51371 1.52998 1.53421 1.54762 1.55535 1.56075 1.57159 1.57835 1.59750 1.60231 1.61040 1.61777 1.62057 1.63715 1.65901 1.66785 1.67720 1.68702 1.69480 1.70251 1.70926 1.71577 1.72329 1.73783 1.74177 1.75083 1.75450 1.76001 1.77154 1.78967 1.79506 1.80194 1.81026 1.81789 1.82350 1.83638 1.84520 1.85025 1.85424 1.86357 1.86995 1.87671 1.88207 1.88821 1.89700 1.90369 1.91509 1.92328 1.92947 1.93485 1.93943 1.94775 1.95503 1.96312 1.96621 1.98599 1.98942 1.99467 2.00290 2.00437 2.01095 2.01585 2.02029 2.02599 2.03831 2.04206 2.04808 2.05286 2.06152 2.06430 2.06938 2.07885 2.08091 2.08620 2.09422 2.09571 2.10495 2.11277 2.11659 2.12217 2.12833 2.13367 2.13716 2.14342 2.15801 2.16177 2.16822 2.16937 2.17330 2.18101 2.18240 2.19210 2.19301 2.19752 2.20192 2.20883 2.21445 2.22250 2.22866 2.22985 2.23609 2.24418 2.25124 2.25187 2.25871 2.26753 2.27151 2.27492 2.28120 2.28880 2.29187 2.29571 2.29930 2.30334 2.30940 2.31341 2.31544 2.32266 2.33624 2.34373 2.34853 2.35455 2.36200 2.36482 2.36576 2.38304 2.39238 2.39615 2.40508 2.40973 2.41679 2.41753 2.42976 2.43999 2.44258 2.45026 2.46382 2.46594 2.47454 2.48152 2.48612 2.49424 2.50208 2.50502 2.50896 2.51259 2.52498 2.52876 2.53525 2.54133 2.54276 2.54548 2.55211 2.56467 2.56775 2.57286 2.57788 2.58893 2.59634 2.60351 2.60539 2.61087 2.61877 2.62497 2.62969 2.63580 2.63974 2.64587 2.65032 2.65310 2.65755 2.67212 2.67721 2.68345 2.69142 2.69937 2.70503 2.70881 2.71283 2.71601 2.72179 2.72867 2.73833 2.74383 2.74861 2.75397 2.76007 2.76273 2.76925 2.77354 2.77782 2.78227 2.79272 2.79565 2.79742 2.80126 2.80429 2.81185 2.81934 2.82762 2.83682 2.83748 2.84749 2.85839 2.86153 2.87043 2.88033 2.88487 2.89381 2.90031 2.90429 2.90979 2.91803 2.92153 2.92877 2.93947 2.94704 2.95882 2.96114 2.97101 2.97816 2.98054 2.98903 2.99845 3.00867 3.01833 3.02577 3.03245 3.03691 3.04566 3.04873 3.05929 3.06422 3.08871 3.09360 3.09629 3.10844 3.11202 3.12147 3.13458 3.14443 3.14989 3.16094 3.17045 3.18628 3.18840 3.19013 3.20462 3.20931 3.21977 3.23395 3.24779 3.25740 3.26140 3.26707 3.27815 3.28986 3.30216 3.31310 3.32515 3.33585 3.35456 3.35957 3.36383 3.37487 3.37921 3.39442 3.40085 3.40951 3.41174 3.42729 3.42785 3.43462 3.44372 3.44853 3.45630 3.46321 3.46953 3.47853 3.48946 3.49390 3.50029 3.50150 3.51600 3.53191 3.53537 3.54386 3.55100 3.55765 3.57029 3.57552 3.58975 3.59689 3.60789 3.62202 3.63426 3.63765 3.65199 3.66349 3.67344 3.68818 3.69397 3.70549 3.70945 3.72333 3.74264 3.75114 3.76167 3.77353 3.78110 3.79601 3.80576 3.81312 3.82473 3.84030 3.84685 3.86530 3.87371 3.89049 3.90042 3.90808 3.91237 3.93240 3.94313 3.96343 3.96987 3.97787 3.99331 4.00804 4.03251 4.03768 4.05692 4.06756 4.08574 4.09468 4.11245 4.12364 4.14616 4.15341 4.16402 4.17012 4.18507 4.22243 4.23098 4.24440 4.27125 4.30951 4.31491 4.33627 4.35519 4.39054 4.41573 4.46065 4.47174 4.48988 4.50305 4.51740 4.52586 4.56705 4.57763 4.60287 4.61814 4.64991 4.66426 4.69180 4.73437 4.74470 4.76607 4.78078 4.78960 4.82232 4.83334 4.86141 4.86824 4.89317 4.91367 4.91989 4.93878 4.94273 4.95511 4.98326 5.00135 5.01775 5.03824 5.05048 5.06507 5.06794 5.08816 5.09365 5.10253 5.10440 5.11944 5.12223 5.13570 5.14318 5.14630 5.15462 5.17326 5.18515 5.19189 5.19253 5.20807 5.22006 5.23065 5.23660 5.24703 5.26093 5.26159 5.29569 5.30998 5.31090 5.32489 5.33447 5.34353 5.34613 5.35656 5.36182 5.37960 5.38074 5.39221 5.39605 5.39872 5.41576 5.42549 5.44560 5.45120 5.46372 5.47023 5.48049 5.48207 5.49325 5.50682 5.50893 5.51655 5.52199 5.53489 5.54402 5.55167 5.56004 5.57293 5.58477 5.59120 5.62608 5.62947 5.63867 5.66309 5.66587 5.67474 5.68148 5.68465 5.68948 5.70758 5.72924 5.73633 5.73934 5.74813 5.75861 5.76285 5.76809 5.78153 5.78220 5.78815 5.80447 5.81182 5.81371 5.82144 5.83193 5.83925 5.84604 5.85225 5.86340 5.86847 5.86903 5.87045 5.88050 5.89036 5.89444 5.89893 5.90552 5.91867 5.92043 5.92576 5.93026 5.93528 5.93864 5.94584 5.94756 5.95197 5.96352 5.96776 5.97682 5.98640 5.99259 5.99980 6.00347 6.00885 6.01616 6.02142 6.02801 6.03203 6.03815 6.04191 6.05251 6.05879 6.06534 6.06680 6.07555 6.08269 6.08775 6.09853 6.10205 6.10416 6.11094 6.11752 6.12494 6.13112 6.13778 6.14509 6.15193 6.15464 6.16333 6.16944 6.17804 6.18910 6.20050 6.20268 6.21200 6.21944 6.22660 6.22908 6.23842 6.24283 6.25695 6.25897 6.26436 6.27070 6.27704 6.28096 6.28406 6.29207 6.29686 6.30469 6.31682 6.32353 6.33964 6.34183 6.35021 6.36078 6.36226 6.37402 6.38026 6.39027 6.40027 6.40971 6.41332 6.41883 6.42877 6.43350 6.43522 6.44454 6.44989 6.45433 6.46054 6.46714 6.46962 6.47943 6.48810 6.49415 6.49623 6.50457 6.51553 6.51972 6.52727 6.53432 6.53722 6.54811 6.55621 6.56364 6.56872 6.57834 6.58727 6.59476 6.59854 6.60521 6.60990 6.61836 6.61967 6.62965 6.63785 6.64388 6.64508 6.65660 6.66691 6.67573 6.68965 6.69231 6.69983 6.70578 6.70663 6.72110 6.72470 6.73764 6.74885 6.75651 6.76905 6.77470 6.77962 6.78484 6.79512 6.81048 6.82557 6.83009 6.84074 6.84237 6.85342 6.86329 6.87657 6.90088 6.90855 6.91976 6.92653 6.93662 6.95122 6.96370 6.96606 6.97610 6.98645 7.00158 7.00859 7.01686 7.03413 7.04109 7.04736 7.06597 7.08357 7.08761 7.09865 7.12710 7.13967 7.15822 7.17421 7.18183 7.18485 7.20091 7.20447 7.21873 7.23384 7.24197 7.25577 7.26015 7.26475 7.27437 7.28317 7.29623 7.31097 7.31546 7.32160 7.33021 7.33498 7.34554 7.34838 7.36368 7.36550 7.37292 7.38489 7.38952 7.39341 7.39987 7.40254 7.40759 7.41199 7.41945 7.42806 7.43833 7.44246 7.46155 7.47075 7.48170 7.48287 7.49204 7.50332 7.51503 7.52255 7.53023 7.54200 7.55032 7.55721 7.56524 7.57971 7.58274 7.59841 7.60205 7.61722 7.62535 7.63577 7.64148 7.64723 7.65849 7.66490 7.68525 7.69848 7.70001 7.70988 7.72674 7.73196 7.73669 7.74641 7.76032 7.76567 7.77850 7.78501 7.78747 7.79735 7.80294 7.80817 7.82668 7.83424 7.84290 7.85292 7.86223 7.86867 7.87483 7.88113 7.89826 7.90358 7.91159 7.91909 7.92761 7.94206 7.94419 7.96261 7.96669 7.97471 7.98077 7.98433 7.99181 8.00066 8.01322 8.01681 8.02867 8.04122 8.05107 8.05451 8.06230 8.07116 8.07865 8.08692 8.10147 8.10212 8.11335 8.12087 8.12938 8.14204 8.14816 8.15080 8.16028 8.17082 8.17217 8.17367 8.17499 8.18983 8.19877 8.20260 8.21352 8.22522 8.23852 8.24697 8.25281 8.26591 8.27251 8.27818 8.28089 8.28908 8.29804 8.30260 8.32229 8.32509 8.33130 8.34166 8.35123 8.35818 8.37284 8.38013 8.39270 8.40377 8.41231 8.42676 8.42931 8.44328 8.44614 8.45343 8.45745 8.46511 8.47085 8.47408 8.48757 8.50031 8.50198 8.51607 8.51831 8.52499 8.53517 8.54119 8.56003 8.56347 8.59381 8.61031 8.61810 8.63057 8.63390 8.66004 8.67481 8.69165 8.69912 8.71561 8.72256 8.72754 8.73339 8.74356 8.74842 8.77188 8.78601 8.79470 8.80235 8.81926 8.85147 8.85539 8.87535 8.87978 8.89546 8.91077 8.92931 8.95487 8.99573 9.03428 9.05428 9.06490 9.07925 9.12070 9.17566 9.20996 9.25127 9.26969 9.28059 9.30234 9.31830 9.35326 9.37077 9.37772 9.46822 9.51548 9.52649 9.54100 9.54531 9.55324 9.56224 9.57105 9.57732 9.59743 9.62512 9.64278 9.64832 9.65770 9.66266 9.67312 9.68684 9.69311 9.69700 9.71930 9.72231 9.73592 9.74252 9.74739 9.75647 9.77824 9.79444 9.81958 9.82635 9.86732 9.87973 9.88642 9.93936 9.95702 9.95951 9.97801 10.01341 10.02361 10.02687 10.04175 10.06353 10.07132 10.08899 10.14222 10.16314 10.17184 10.21656 10.26356 10.26536 10.32835 10.34996 10.38175 10.41576 10.46662 10.47741 10.53168 10.55706 10.58752 10.71974 11.15373 11.25370 11.68576 11.82060 12.13713 12.18936 12.21629 12.27545 12.42339 12.60317 12.67804 12.79496 12.81289 12.90875 13.04459 13.22712 13.23446 28.14483 28.37217 28.54114 28.56052 28.56900 28.84064 28.87099 28.90990 29.02875 29.12000 29.19825 29.23135 29.33977 29.35880 145.67286 145.87777 146.04317 146.06204 146.08017 146.25593 146.33865 146.37057 146.56971 146.59465 146.70101 146.74453 146.81653 146.84906 -0.0602 -0.2722 -0.4016 0.4889 -84.0764 -83.4140 -78.7382 0.3609 0.3812 -2.1860 -2.0002 -1.3378 3.3380 0.3609 0.3812 -2.1860 -11.8731 16.8155 -11.4120 16.6499 -6.1507 7.7878 -0.9309 0.6122 9.2062 3.6911 -624.2892 -1868.4284 -1305.0310 -313.0646 68.0705 -273.7906 287.6761 71.0834 307.6597 -419.0184 -325.4753 -483.2284 103.6474 14.9604 -83.2137 GINC-NODE001 QSB14101 2026-03-04T00:00:00.000 0 sp ma-qzvp 0 2 Version=ES64L-G16RevC.01 HF=-542.471324 S2=0.782969 S2-1=0. S2A=0.750654 RMSD=2.976e-09 Dipole=-0.0236793,-0.1070785,-0.1580182 Quadrupole=-1.4871109,-0.9946228,2.4817337,0.2683498,0.2834431,-1.6252624 PG=C01 [X(C14H15)] 0 -2.0650845979 -1.8402209426 1.2890073147 0 -1.1253005214 -2.7328877503 1.8651714706 0 0.2080825434 -2.7466964597 1.3871734619 0 0.6091650237 -1.9229254336 0.3817553902 0 -0.3361506191 -0.9912672468 -0.3257902465 0 -1.7173940362 -1.0039012837 0.2746712535 0 -3.078465169 -1.8183878794 1.6751776514 0 -1.422389051 -3.3900005116 2.6717326153 0 0.9267497834 -3.4169036245 1.8464034787 0 -2.4435994562 -0.3193459124 -0.1512214248 0 1.637871125 -1.933588086 0.0367615117 0 0.2044901713 0.4350412509 -0.4891621916 0 0.2506412496 1.0168206175 -1.7702705764 0 0.7330482077 2.318304377 -1.9152600174 0 1.1604568069 3.0477257956 -0.8145043028 0 1.0979613556 2.4763410674 0.4480013254 0 0.6224113602 1.1759912096 0.6318544853 0 0.7674914819 2.7619354353 -2.9044138955 0 1.53126214 4.0584434176 -0.9394091174 0 1.4174291416 3.0451411039 1.3148252325 0 -0.4370893052 -1.3906803757 -1.3458545357 0 -0.2160937086 0.280348901 -3.0054740215 0 -1.2550197636 -0.0467204504 -2.9137725238 0 -0.1473575761 0.9303939932 -3.8777461862 0 0.392084437 -0.6064725661 -3.2028762895 0 0.5860123577 0.6223191451 2.0366561872 0 -0.3235741706 0.0533276031 2.2315243667 0 1.4308841701 -0.0468892727 2.2169151827 0 0.6436166197 1.4386148784 2.7579754015