Gaussian 09 15-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylbutanoate) nosymm scf=maxcyc=512 396.3117999999998 0 2 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.0912,-.0165,1.2406;-.0197,-1.286,.5256;.7063,-1.4233,-.6854;-.6688,-2.4522,.9923;.7777,-2.625,-1.3684;1.2523,-.5684,-1.0719;-.6131,-3.6588,.304;-1.2601,-2.3987,1.9012;.1137,-3.7802,-.8974;1.3895,-2.6839,-2.2634;-1.1687,-4.5026,.6972;-.1947,.0008,2.7002;-.9354,.9979,3.3795;.4351,-.979,3.505;-1.0385,1.0088,4.7661;-1.4529,1.7565,2.8006;.3291,-.9587,4.8911;1.0262,-1.754,3.0269;-.4076,.0347,5.5546;-1.6309,1.7834,5.2489;.8353,-1.7255,5.4741;-.0654,1.2421,.4989;.5417,2.4073,1.0189;-.6486,1.3672,-.7872;.5646,3.6082,.3181;1.0119,2.3657,1.9966;-.6248,2.5579,-1.4933;-1.1366,.5048,-1.2307;-.0172,3.717,-.961;-1.0698,2.5892,-2.483;-.3185,-6.2034,-.9855;-.0324,-4.9672,-3.0459;.2151,-7.438,-1.7114;-1.4226,-6.2102,-1.0175;-.0071,-6.2524,.0622;.4941,-6.2412,-3.6986;-1.1169,-4.8838,-3.2354;.454,-4.1033,-3.5021;-.2566,-8.3414,-1.3139;1.3043,-7.5096,-1.5576;.2233,-6.2644,-4.7583;1.5925,-6.2743,-3.6111;.2304,-4.9948,-1.5988;-.0802,-7.4004,-3.1033;.025,4.9024,-1.7199;-1.2389,5.3727,-2.3078;.8189,6.0206,-1.2118;-.959,6.4212,-3.3794;-1.8822,5.8141,-1.5267;-1.7816,4.5386,-2.756;1.0262,7.0515,-2.3205;.3313,6.5064,-.3478;1.7977,5.6535,-.8889;-1.8974,6.8366,-3.7582;-.4117,5.9565,-4.216;-.2119,7.512,-2.8506;1.5458,7.9294,-1.9259;1.6388,6.6073,-3.1222;1.0368,4.4668,.7816;-.4932,.0701,7.0613;.3436,.6361,7.4933;-1.4176,.551,7.3994;-.4561,-.9375,7.4896; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-37104.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 63 1.00e+00 60 T 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=131 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. NBasis= 890 RedAO= T EigKep= 1.01D-06 NBF= 890 NBsUse= 882 1.00D-06 EigRej= 5.73D-07 NBFU= 882 Grimme-D3 -0.0659557908 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 396.3117999999998 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.0912,-.0165,1.2406;-.0197,-1.286,.5256;.7063,-1.4233,-.6854;-.6688,-2.4522,.9923;.7777,-2.625,-1.3684;1.2523,-.5684,-1.0719;-.6131,-3.6588,.304;-1.2601,-2.3987,1.9012;.1137,-3.7802,-.8974;1.3894,-2.6839,-2.2634;-1.1687,-4.5026,.6972;-.1947,.0008,2.7002;-.9354,.9979,3.3795;.4351,-.979,3.505;-1.0385,1.0088,4.7661;-1.4529,1.7565,2.8006;.3291,-.9587,4.8911;1.0262,-1.754,3.0269;-.4076,.0347,5.5546;-1.6309,1.7834,5.2489;.8353,-1.7255,5.4741;-.0654,1.2421,.4989;.5417,2.4073,1.0189;-.6486,1.3672,-.7872;.5646,3.6082,.3181;1.012,2.3657,1.9966;-.6248,2.5579,-1.4933;-1.1366,.5048,-1.2307;-.0172,3.7171,-.961;-1.0698,2.5892,-2.483;-.3185,-6.2034,-.9855;-.0324,-4.9672,-3.046;.2151,-7.438,-1.7114;-1.4226,-6.2102,-1.0175;-.0071,-6.2524,.0623;.4941,-6.2412,-3.6986;-1.1169,-4.8838,-3.2354;.454,-4.1033,-3.5021;-.2567,-8.3414,-1.3139;1.3043,-7.5096,-1.5577;.2233,-6.2644,-4.7583;1.5925,-6.2743,-3.6111;.2304,-4.9948,-1.5988;-.0802,-7.4003,-3.1033;.025,4.9024,-1.7199;-1.2389,5.3727,-2.3078;.8189,6.0206,-1.2118;-.959,6.4212,-3.3794;-1.8822,5.8141,-1.5267;-1.7816,4.5386,-2.756;1.0262,7.0515,-2.3205;.3313,6.5064,-.3478;1.7978,5.6535,-.8888;-1.8974,6.8366,-3.7582;-.4117,5.9565,-4.216;-.2119,7.512,-2.8506;1.5459,7.9294,-1.9259;1.6388,6.6073,-3.1222;1.0368,4.4668,.7816;-.4932,.0701,7.0613;.3436,.6361,7.4933;-1.4176,.551,7.3994;-.4561,-.9375,7.4896; 0.1419192 0.0615604 0.0441896 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= 866 866 870 871 871 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1345.26537537027 -1345.59232917274 -0.326953802475 -1345.93598876622 -0.343659593476 -1345.95838406093 -0.022395294708 -1345.96867856545 -0.010294504526 -1345.96941527579 -0.000736710331 -1345.96966869637 -0.000253420581 -1345.96970000804 -0.000031311670 -1345.96971943446 -0.000019426425 -1345.96972333510 -0.000003900636 -1345.96972445533 -0.000001120237 -1345.96972476629 -0.000000310956 -1345.96972482914 -0.000000062854 -1345.96972484001 -0.000000010862 -1345.96972484065 -0.000000000642 -1345.96972484090 -0.000000000254 -1345.96972484086 0.000000000047 -1345.96972484096 -0.000000000101 -1345.96972484095 0.000000000009 -1345.96972484094 0.000000000006 -1345.96972483906 0.000000001882 -1345.96972483915 -0.000000000090 -1345.96972483908 0.000000000067 -1345.96972483921 -0.000000000129 -1345.96972483905 0.000000000161 -1345.96972483900 0.000000000052 -1345.96972484 26 0.7753 1.339760481760e+03 -9.018708741697e+03 3.388572224434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2844268 IEndB= 2844268 NGot= 5502926848 MDV= 5501196755 LenX= 5501196755 LenY= 5500345749 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7753 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 13 1 1 13 1 1 1 1 1 1 14 17 14 13 13 13 1 1 13 1 1 1 1 17 1 1 1 13 1 1 1 0.04134 -0.02616 0.01341 0.01454 -0.00658 -0.00152 -0.00733 -0.00174 0.00801 0.00082 0.00077 -0.02601 0.01360 0.01336 -0.00815 -0.00165 -0.00818 -0.00161 0.00946 0.00084 0.00084 -0.02589 0.01332 0.01271 -0.00821 -0.00170 -0.00786 -0.00148 0.00754 0.00078 -0.00105 0.00628 0.00107 0.00076 0.00005 -0.00031 0.00071 0.00021 0.00004 0.00000 -0.00004 -0.00001 0.00955 -0.00007 0.00913 0.00514 -0.00087 -0.00029 0.00060 0.00014 0.00071 0.00062 0.00010 -0.00003 -0.00001 -0.00008 0.00005 0.00001 0.00073 -0.00413 0.00388 0.00084 0.00119 46.47385 -29.40546 15.07552 16.34626 -7.39704 -6.79733 -8.23668 -7.75733 9.00169 3.66755 3.44050 -29.24567 15.28907 15.01377 -9.16292 -7.35550 -9.19790 -7.20743 10.63451 3.73570 3.76786 -29.10325 14.97607 14.29296 -9.22782 -7.59339 -8.84009 -6.63034 8.48074 3.50351 -1.18362 7.05499 1.20786 3.38142 0.21792 -0.35100 3.19452 0.91937 0.18420 -0.00768 -0.15948 -0.06191 3.08415 0.04131 2.94973 5.77745 -0.97923 -0.32655 2.69882 0.64258 0.80246 2.75033 0.43875 -0.14296 -0.05036 0.04840 0.23397 0.02676 3.26540 -4.64833 17.32370 3.76802 5.30086 16.58303 -10.49260 5.37932 5.83275 -2.63945 -2.42546 -2.93905 -2.76801 3.21203 1.30867 1.22766 -10.43558 5.45552 5.35729 -3.26956 -2.62463 -3.28204 -2.57179 3.79466 1.33299 1.34446 -10.38476 5.34383 5.10008 -3.29271 -2.70951 -3.15436 -2.36587 3.02614 1.25014 -0.42234 2.51740 0.43100 1.20658 0.07776 -0.12525 1.13989 0.32805 0.06573 -0.00274 -0.05691 -0.02209 1.10050 0.01474 1.05254 2.06154 -0.34941 -0.11652 0.96301 0.22929 0.28634 0.98139 0.15656 -0.05101 -0.01797 0.01727 0.08349 0.00955 1.16517 -1.65864 6.18153 1.34452 1.89148 15.50201 -9.80860 5.02865 5.45252 -2.46739 -2.26735 -2.74746 -2.58757 3.00264 1.22336 1.14763 -9.75531 5.09989 5.00805 -3.05642 -2.45353 -3.06809 -2.40414 3.54729 1.24609 1.25682 -9.70780 4.99548 4.76762 -3.07807 -2.53288 -2.94874 -2.21164 2.82887 1.16865 -0.39481 2.35329 0.40290 1.12792 0.07269 -0.11708 1.06558 0.30667 0.06144 -0.00256 -0.05320 -0.02065 1.02876 0.01378 0.98392 1.92715 -0.32663 -0.10892 0.90023 0.21434 0.26767 0.91741 0.14635 -0.04769 -0.01680 0.01614 0.07804 0.00893 1.08922 -1.55051 5.77856 1.25688 1.76818 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 0.682149 -0.044940 0.019173 0.030481 -0.026853 -0.001189 -0.027250 -0.000712 0.077368 -0.001947 -0.001807 -0.046098 0.024135 0.027746 -0.028042 -0.001569 -0.028710 -0.000927 0.079196 -0.001902 -0.001646 -0.052060 0.046824 0.036589 -0.032484 -0.002275 -0.033831 -0.002209 0.081958 -0.001757 -0.001326 -0.004078 -0.001082 -0.000234 -0.001196 -0.000381 -0.000444 -0.001305 -0.000404 -0.000421 -0.000372 -0.000410 0.083015 -0.000506 -0.001980 0.002808 -0.000955 -0.000378 0.000411 0.000469 -0.000741 -0.000895 0.000127 -0.000226 -0.000556 -0.000594 -0.000268 -0.000282 -0.001853 -0.000656 -0.000925 -0.000799 -0.001221 -0.343409 0.038378 -0.048802 -0.032948 0.024109 0.000629 0.021622 -0.003667 -0.052817 0.003047 0.001127 -0.000684 0.033722 0.032769 -0.002675 0.003993 -0.001655 0.003913 -0.010046 -0.001191 -0.001152 0.035613 -0.023870 -0.048776 0.021890 -0.003108 0.022395 0.000762 -0.052289 0.002852 0.001936 -0.002599 0.001777 0.001022 0.001572 -0.000373 -0.000534 -0.000552 0.000779 0.001082 -0.000024 0.000018 -0.037523 0.000609 -0.033851 -0.001517 0.001758 -0.000001 0.000384 -0.000739 0.001367 0.001462 0.000694 0.000145 -0.000046 0.000846 0.000584 0.000390 0.001064 -0.001235 -0.001285 -0.000912 -0.000733 -0.338740 0.006562 0.029629 0.002466 0.002743 0.000560 0.005628 0.004378 -0.024551 -0.001100 0.000680 0.046783 -0.057858 -0.060515 0.030716 -0.002425 0.030365 -0.002986 -0.069150 0.003093 0.002797 0.016447 -0.022954 0.012187 0.010594 0.005384 0.011436 0.001447 -0.029670 -0.001095 -0.000610 0.006677 -0.000694 -0.000788 -0.000376 0.000754 0.000978 0.001857 -0.000375 -0.000661 0.000397 0.000392 -0.045492 -0.000103 0.035830 -0.001291 -0.000803 0.000378 -0.000795 0.000270 -0.000626 -0.000567 -0.000822 0.000081 0.000602 -0.000252 -0.000316 -0.000108 0.000790 0.001890 0.002211 0.001711 0.001954 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 0.018576 0.023019 -0.030389 -0.056588 0.016385 0.003634 0.014820 0.000683 -0.045590 0.001164 -0.000415 -0.051664 0.092823 0.094526 -0.037117 -0.004186 -0.037216 -0.004549 0.100975 -0.000800 -0.000979 0.025758 -0.065397 -0.030095 0.012955 0.000532 0.020297 0.002961 -0.038886 0.001239 0.001147 0.000208 0.000022 0.001132 0.000344 -0.000085 0.000167 0.000024 0.000124 -0.000531 -0.000062 -0.000394 -0.028612 0.000122 -0.017722 -0.003071 0.001334 -0.000564 -0.001378 -0.000025 0.000421 0.000430 0.001429 -0.000303 -0.000170 -0.000094 0.000347 0.000597 0.000018 0.001667 0.000448 -0.000321 -0.000096 0.071703 -0.049389 0.081094 0.086405 -0.033023 -0.002981 -0.032368 -0.005229 0.081170 -0.000440 -0.001439 -0.005913 0.017540 -0.006517 -0.002882 0.002001 -0.004829 -0.001638 0.007318 0.000426 -0.001109 0.040030 -0.072382 -0.078253 0.028034 0.004131 0.024846 0.002531 -0.072110 0.000486 -0.000672 0.001466 0.000055 -0.000111 -0.000314 -0.000238 0.001154 -0.000690 -0.000011 -0.000078 -0.000042 -0.000476 0.011111 0.000105 -0.058148 0.004144 0.000572 0.000473 0.000178 0.001477 -0.000187 0.000210 0.000366 0.000236 0.000247 -0.000022 -0.000060 -0.000448 0.001120 -0.000074 0.000730 -0.001216 0.000073 0.001207 0.020825 -0.028846 -0.049266 0.012172 -0.003682 0.012910 -0.002090 -0.022478 0.001025 0.002173 -0.003056 0.022839 -0.010458 -0.003838 -0.002582 -0.001003 0.001813 0.005149 -0.001052 0.001015 -0.018637 0.041973 0.022386 -0.011503 0.002412 -0.011220 0.003964 0.016513 -0.001063 -0.000222 0.002130 0.000951 0.000040 -0.000881 0.000856 0.000989 -0.000303 0.000109 0.000240 0.000564 0.000815 -0.001980 0.000817 0.024727 -0.002731 0.000066 -0.000672 -0.000611 -0.000429 -0.000859 0.000412 0.000036 -0.000500 -0.000823 -0.000598 -0.000217 -0.000676 -0.002246 0.000241 0.000673 0.000781 -0.001247 -0.0627 0.6948 0.7165 0.0355 0.719 -0.6941 0.9974 0.0181 0.0697 -0.3438 -0.3437 0.6875 -46.14 -46.116 92.255 -16.464 -16.455 32.919 -15.391 -15.382 30.773 1 C 13 0.8227 -0.2449 0.513 -0.5674 -0.4076 0.7155 -0.0339 0.8797 0.4743 -0.0826 0.0339 0.0487 -11.082 4.545 6.537 -3.954 1.622 2.333 -3.697 1.516 2.181 2 C 13 0.5175 0.8323 -0.1986 -0.5378 0.4969 0.6811 0.6655 -0.2457 0.7048 -0.0608 -0.0554 0.1163 -8.161 -7.441 15.602 -2.912 -2.655 5.567 -2.722 -2.482 5.204 3 C 13 -0.596 0.1374 0.7912 0.401 0.9045 0.1449 0.6957 -0.4036 0.5942 -0.0712 -0.0659 0.1371 -9.551 -8.847 18.398 -3.408 -3.157 6.565 -3.186 -2.951 6.137 4 C 13 0.8095 -0.2537 0.5294 -0.5806 -0.2122 0.7861 0.087 0.9437 0.3191 -0.0536 0.0238 0.0297 -7.19 3.2 3.99 -2.566 1.142 1.424 -2.398 1.067 1.331 5 C 13 0.8072 -0.5879 0.0528 0.3161 0.5062 0.8024 0.4984 0.631 -0.5945 -0.004 -0.0029 0.007 -2.151 -1.567 3.718 -0.767 -0.559 1.327 -0.717 -0.523 1.24 6 H 1 0.8186 -0.2544 0.5149 0.5481 0.6138 -0.5682 -0.1715 0.7474 0.6419 -0.0522 0.0229 0.0293 -7.006 3.073 3.933 -2.5 1.097 1.403 -2.337 1.025 1.312 7 C 13 0.5114 0.7203 0.4686 0.688 -0.67 0.279 -0.5149 -0.1797 0.8382 -0.0045 -0.0035 0.008 -2.423 -1.866 4.289 -0.865 -0.666 1.531 -0.808 -0.622 1.431 8 H 1 -0.5314 -0.464 0.7087 -0.0314 0.8469 0.5309 0.8465 -0.2598 0.4646 -0.0707 -0.0652 0.1359 -9.487 -8.751 18.238 -3.385 -3.123 6.508 -3.164 -2.919 6.084 9 C 13 0.8547 -0.2607 0.4489 -0.483 -0.0828 0.8717 0.19 0.9619 0.1967 -0.0025 -0.001 0.0035 -1.352 -0.509 1.86 -0.482 -0.182 0.664 -0.451 -0.17 0.621 10 H 1 0.8383 -0.203 0.506 0.4882 0.6927 -0.5309 -0.2427 0.6921 0.6798 -0.0026 -8.0E-4 0.0034 -1.374 -0.444 1.817 -0.49 -0.158 0.648 -0.458 -0.148 0.606 11 H 1 0.8364 0.5456 0.0521 -0.5437 0.8379 -0.0475 -0.0696 0.0114 0.9975 -0.0802 0.033 0.0472 -10.758 4.43 6.328 -3.839 1.581 2.258 -3.589 1.478 2.111 12 C 13 -0.5168 0.6157 -0.5948 -0.5218 0.3243 0.789 0.6787 0.7182 0.1537 -0.0663 -0.0601 0.1263 -8.891 -8.061 16.952 -3.173 -2.876 6.049 -2.966 -2.689 5.655 13 C 13 -0.5979 0.6263 0.5002 0.3984 -0.3093 0.8635 0.6956 0.7156 -0.0646 -0.0658 -0.0598 0.1256 -8.832 -8.021 16.854 -3.152 -2.862 6.014 -2.946 -2.676 5.622 14 C 13 0.8117 0.5816 0.0534 -0.58 0.7918 0.1917 0.0692 -0.1866 0.98 -0.0548 0.0236 0.0312 -7.357 3.165 4.193 -2.625 1.129 1.496 -2.454 1.056 1.398 15 C 13 0.793 0.2271 -0.5653 0.3971 0.5109 0.7624 -0.462 0.8291 -0.315 -0.0042 -0.0031 0.0073 -2.238 -1.661 3.899 -0.798 -0.593 1.391 -0.746 -0.554 1.3 16 H 1 0.8186 0.5719 0.053 -0.5382 0.7961 -0.2766 -0.2004 0.1979 0.9595 -0.055 0.0239 0.0312 -7.383 3.201 4.182 -2.635 1.142 1.492 -2.463 1.068 1.395 17 C 13 0.7161 0.2612 0.6473 -0.4768 -0.4942 0.7269 -0.5097 0.8292 0.2293 -0.0041 -0.0031 0.0072 -2.17 -1.678 3.847 -0.774 -0.599 1.373 -0.724 -0.56 1.283 18 H 1 -0.5434 0.838 -0.0506 -0.0625 0.0197 0.9979 0.8372 0.5454 0.0417 -0.0758 -0.0695 0.1453 -10.176 -9.327 19.504 -3.631 -3.328 6.959 -3.395 -3.111 6.506 19 C 13 0.822 0.5677 0.0446 -0.558 0.7874 0.2621 0.1137 -0.2404 0.964 -0.0024 -0.001 0.0034 -1.297 -0.519 1.817 -0.463 -0.185 0.648 -0.433 -0.173 0.606 20 H 1 0.8137 0.5781 0.0604 -0.5219 0.7723 -0.3621 -0.256 0.2632 0.9302 -0.0024 -0.001 0.0034 -1.293 -0.516 1.809 -0.461 -0.184 0.645 -0.431 -0.172 0.603 21 H 1 0.8702 -0.2633 -0.4164 0.492 0.4213 0.7619 0.0251 0.8678 -0.4962 -0.079 0.032 0.047 -10.602 4.293 6.309 -3.783 1.532 2.251 -3.536 1.432 2.104 22 C 13 0.4845 -0.1067 0.8683 0.4399 0.8877 -0.1363 0.7562 -0.448 -0.477 -0.0685 -0.0627 0.1312 -9.192 -8.417 17.608 -3.28 -3.003 6.283 -3.066 -2.807 5.874 23 C 13 0.4811 0.8352 0.2663 0.4666 -0.5012 0.7288 0.7422 -0.2264 -0.6308 -0.059 -0.0533 0.1123 -7.914 -7.154 15.067 -2.824 -2.553 5.376 -2.64 -2.386 5.026 24 C 13 0.8674 -0.2266 -0.443 0.4768 0.6333 0.6096 -0.1424 0.74 -0.6574 -0.0502 0.0206 0.0296 -6.734 2.76 3.974 -2.403 0.985 1.418 -2.246 0.921 1.326 25 C 13 0.7274 0.5279 -0.4383 -0.5698 0.8207 0.0428 0.3823 0.2186 0.8978 -0.0044 -0.0034 0.0077 -2.336 -1.788 4.124 -0.834 -0.638 1.472 -0.779 -0.597 1.376 26 H 1 0.8702 -0.2968 -0.3934 0.4659 0.2353 0.853 0.1606 0.9255 -0.343 -0.052 0.0219 0.0301 -6.976 2.94 4.036 -2.489 1.049 1.44 -2.327 0.981 1.346 27 C 13 0.8629 -0.5042 -0.0338 -0.3129 -0.5857 0.7477 0.3969 0.6346 0.6632 -0.004 -0.0027 0.0068 -2.155 -1.45 3.604 -0.769 -0.517 1.286 -0.719 -0.484 1.202 28 H 1 0.4828 0.4694 0.7393 -0.031 0.8528 -0.5213 0.8752 -0.2288 -0.4263 -0.0663 -0.061 0.1272 -8.893 -8.182 17.075 -3.173 -2.919 6.093 -2.967 -2.729 5.696 29 C 13 0.8151 -0.2888 -0.5021 0.539 0.0607 0.8401 0.2121 0.9555 -0.2052 -0.0025 -9.0E-4 0.0034 -1.331 -0.459 1.79 -0.475 -0.164 0.639 -0.444 -0.153 0.597 30 H 1 0.8829 -0.2377 0.405 -0.3459 0.2542 0.9032 0.3177 0.9375 -0.1422 -0.0019 -4.0E-4 0.0024 -0.261 -0.056 0.316 -0.093 -0.02 0.113 -0.087 -0.019 0.106 31 C 13 0.9878 0.0603 -0.1439 -0.0887 0.9757 -0.2002 0.1283 0.2105 0.9691 -0.0043 -0.0031 0.0073 -0.574 -0.41 0.984 -0.205 -0.146 0.351 -0.192 -0.137 0.328 32 C 13 0.8884 0.1379 -0.4379 0.459 -0.2917 0.8392 0.012 0.9465 0.3224 -0.0011 -0.001 0.0021 -0.148 -0.133 0.282 -0.053 -0.048 0.101 -0.05 -0.045 0.094 33 C 13 0.7322 -0.4261 0.5313 -0.4541 0.276 0.8471 0.5076 0.8616 -0.0086 -0.001 -7.0E-4 0.0017 -0.519 -0.382 0.901 -0.185 -0.136 0.321 -0.173 -0.127 0.301 34 H 1 0.9531 -0.0214 0.3019 -0.2704 0.3882 0.881 0.1361 0.9213 -0.3642 -0.0013 -7.0E-4 0.002 -0.695 -0.356 1.051 -0.248 -0.127 0.375 -0.232 -0.119 0.351 35 H 1 -0.0898 0.8715 -0.4821 0.9844 0.1511 0.0897 -0.151 0.4666 0.8715 -8.0E-4 -4.0E-4 0.0013 -0.112 -0.056 0.168 -0.04 -0.02 0.06 -0.037 -0.019 0.056 36 C 13 0.6177 0.561 -0.5512 -0.6641 0.7474 0.0165 0.4212 0.3559 0.8342 -0.0013 -7.0E-4 0.002 -0.705 -0.352 1.058 -0.252 -0.126 0.377 -0.235 -0.118 0.353 37 H 1 0.9772 0.0441 0.2078 -0.0669 0.9923 0.1041 -0.2016 -0.1156 0.9726 -0.0015 -6.0E-4 0.002 -0.774 -0.312 1.086 -0.276 -0.111 0.388 -0.258 -0.104 0.362 38 H 1 0.8809 -0.1314 0.4547 -0.4625 -0.0343 0.886 0.1008 0.9907 0.091 -4.0E-4 -4.0E-4 8.0E-4 -0.229 -0.199 0.428 -0.082 -0.071 0.153 -0.076 -0.066 0.143 39 H 1 0.0544 -0.1176 0.9916 0.9522 0.3049 -0.0161 -0.3005 0.9451 0.1285 -7.0E-4 -6.0E-4 0.0013 -0.37 -0.315 0.685 -0.132 -0.112 0.244 -0.124 -0.105 0.228 40 H 1 0.4497 0.7481 -0.488 0.8912 -0.3393 0.3012 -0.0598 0.5704 0.8192 -4.0E-4 -4.0E-4 8.0E-4 -0.229 -0.194 0.423 -0.082 -0.069 0.151 -0.076 -0.065 0.141 41 H 1 0.7468 0.6446 -0.1637 0.5683 -0.4906 0.6605 -0.3454 0.5863 0.7328 -6.0E-4 -6.0E-4 0.0013 -0.345 -0.332 0.677 -0.123 -0.119 0.242 -0.115 -0.111 0.226 42 H 1 -0.1219 -0.1725 0.9774 0.1996 0.9604 0.1944 0.9723 -0.2188 0.0827 -0.0465 -0.0439 0.0904 -1.794 -1.692 3.486 -0.64 -0.604 1.244 -0.599 -0.564 1.163 43 N 14 -0.1679 -0.5277 0.8326 0.9812 -0.1712 0.0893 0.0954 0.832 0.5466 -6.0E-4 -5.0E-4 0.0012 0.046 0.037 -0.084 0.017 0.013 -0.03 0.016 0.012 -0.028 44 O 17 0.797 -0.0688 0.6001 0.2019 0.9667 -0.1572 -0.5693 0.2464 0.7843 -0.0442 -0.0416 0.0858 -1.706 -1.603 3.309 -0.609 -0.572 1.181 -0.569 -0.535 1.104 45 N 14 -0.2485 0.5236 0.8149 0.605 0.7409 -0.2916 0.7564 -0.4205 0.5009 -0.0043 -0.003 0.0073 -0.578 -0.396 0.974 -0.206 -0.141 0.348 -0.193 -0.132 0.325 46 C 13 0.8286 -0.3046 -0.4698 0.4034 -0.2572 0.8781 0.3883 0.9171 0.0902 -0.0018 -6.0E-4 0.0023 -0.237 -0.075 0.313 -0.085 -0.027 0.112 -0.079 -0.025 0.104 47 C 13 0.8054 0.5925 0.0146 -0.4239 0.5587 0.7128 0.4142 -0.5804 0.7012 -8.0E-4 -4.0E-4 0.0012 -0.105 -0.058 0.163 -0.038 -0.021 0.058 -0.035 -0.019 0.054 48 C 13 0.4406 0.6156 0.6534 -0.5863 -0.3538 0.7288 -0.6798 0.7041 -0.205 -0.0013 -6.0E-4 0.0019 -0.667 -0.342 1.01 -0.238 -0.122 0.36 -0.223 -0.114 0.337 49 H 1 -0.5544 0.4998 0.6655 0.4223 0.858 -0.2925 0.7171 -0.1188 0.6867 -0.0013 -6.0E-4 0.0019 -0.684 -0.323 1.007 -0.244 -0.115 0.359 -0.228 -0.108 0.336 50 H 1 0.2163 0.3045 0.9276 0.9596 -0.2416 -0.1444 0.1801 0.9214 -0.3444 -0.001 -8.0E-4 0.0018 -0.128 -0.11 0.238 -0.046 -0.039 0.085 -0.043 -0.037 0.079 51 C 13 0.9358 -0.1063 -0.3363 0.3028 -0.2463 0.9207 0.1807 0.9633 0.1983 -0.001 -6.0E-4 0.0016 -0.544 -0.324 0.868 -0.194 -0.116 0.31 -0.181 -0.108 0.29 52 H 1 0.6674 -0.4866 -0.5638 0.3839 -0.4239 0.8203 0.6382 0.7639 0.0961 -0.0012 -7.0E-4 0.0019 -0.653 -0.357 1.01 -0.233 -0.127 0.36 -0.218 -0.119 0.337 53 H 1 0.5868 0.6925 0.4196 0.7247 -0.2181 -0.6536 -0.3612 0.6876 -0.6299 -4.0E-4 -3.0E-4 8.0E-4 -0.221 -0.186 0.407 -0.079 -0.066 0.145 -0.074 -0.062 0.136 54 H 1 0.6426 0.6881 0.337 0.7477 -0.4673 -0.4718 0.1672 -0.5551 0.8148 -6.0E-4 -6.0E-4 0.0012 -0.325 -0.323 0.647 -0.116 -0.115 0.231 -0.108 -0.108 0.216 55 H 1 0.8889 0.2195 0.402 -0.4558 0.3379 0.8234 -0.0449 0.9152 -0.4005 -6.0E-4 -5.0E-4 0.0011 0.045 0.035 -0.08 0.016 0.013 -0.029 0.015 0.012 -0.027 56 O 17 0.8338 -0.3825 -0.398 0.446 0.042 0.894 0.3252 0.923 -0.2057 -4.0E-4 -4.0E-4 8.0E-4 -0.213 -0.19 0.402 -0.076 -0.068 0.144 -0.071 -0.063 0.134 57 H 1 0.8603 -0.184 0.4754 -0.2526 0.6561 0.7111 0.4427 0.7319 -0.518 -7.0E-4 -6.0E-4 0.0012 -0.351 -0.305 0.656 -0.125 -0.109 0.234 -0.117 -0.102 0.219 58 H 1 0.8185 -0.3077 -0.4852 0.5548 0.6428 0.5283 -0.1493 0.7016 -0.6968 -0.0025 -8.0E-4 0.0033 -1.347 -0.409 1.756 -0.48 -0.146 0.626 -0.449 -0.136 0.586 59 H 1 -0.6418 0.7652 -0.0511 0.7662 0.637 -0.0842 0.0319 0.0932 0.9951 -0.0026 7.0E-4 0.0019 -0.355 0.099 0.256 -0.127 0.035 0.091 -0.119 0.033 0.086 60 C 13 -0.5144 0.8559 -0.0526 0.8268 0.4788 -0.2951 0.2274 0.1953 0.954 -0.0016 -9.0E-4 0.0025 -0.852 -0.494 1.346 -0.304 -0.176 0.48 -0.284 -0.165 0.449 61 H 1 0.9288 0.0245 0.3697 0.0689 0.969 -0.2374 -0.364 0.2459 0.8983 -0.0013 -0.0011 0.0024 -0.689 -0.601 1.29 -0.246 -0.214 0.46 -0.23 -0.2 0.43 62 H 1 PT18853.500S 2024-05-15T10:35:05.000 -10.22306 -10.22286 -10.22281 -10.21864 -10.21863 -10.20710 -10.20697 -10.20585 -10.20578 -10.18826 -10.18548 -10.18456 -10.18176 -10.18166 -10.17743 -10.17740 -10.17735 -10.17730 -10.17515 -10.17503 -10.17430 -10.17427 -10.17403 -10.17401 -10.17259 -10.17255 -10.16767 -1.05082 -1.05079 -0.95171 -0.95139 -0.87497 -0.85569 -0.85065 -0.80658 -0.78417 -0.78411 -0.76857 -0.76052 -0.75196 -0.74942 -0.74677 -0.72287 -0.69221 -0.68888 -0.66877 -0.66834 -0.64882 -0.61835 -0.61230 -0.60440 -0.60039 -0.59784 -0.57660 -0.57254 -0.56089 -0.54312 -0.54169 -0.51062 -0.50137 -0.48797 -0.48718 -0.48276 -0.47980 -0.47885 -0.47764 -0.46708 -0.46373 -0.45987 -0.45611 -0.45576 -0.45250 -0.43964 -0.43672 -0.43574 -0.42708 -0.42660 -0.42596 -0.42163 -0.42011 -0.41601 -0.40137 -0.40027 -0.38941 -0.38813 -0.37800 -0.37650 -0.37577 -0.37231 -0.36739 -0.36668 -0.36480 -0.36027 -0.35184 -0.34222 -0.33617 -0.33494 -0.32473 -0.32443 -0.31305 -0.29657 -0.27633 -0.27025 -0.26690 -0.26313 -0.25821 -0.25791 -0.22811 -0.21251 -0.15388 -0.03048 -0.02433 -0.01971 -0.01030 -0.00940 -0.00140 0.00695 0.00817 0.01559 0.01716 0.01790 0.01982 0.02250 0.02707 0.02744 0.03163 0.03243 0.03526 0.03617 0.04004 0.04156 0.04671 0.04850 0.05261 0.05335 0.05565 0.05963 0.06106 0.06280 0.06476 0.06630 0.06980 0.07442 0.07797 0.07866 0.08168 0.08598 0.08740 0.08908 0.08984 0.09293 0.09703 0.09965 0.10107 0.10434 0.10635 0.10959 0.11210 0.11439 0.11696 0.12054 0.12191 0.12246 0.12946 0.13142 0.13259 0.13341 0.13540 0.13775 0.14177 0.14417 0.14697 0.15017 0.15367 0.15441 0.15558 0.15857 0.15978 0.16126 0.16456 0.16660 0.16777 0.16845 0.17006 0.17144 0.17589 0.17790 0.17960 0.18040 0.18299 0.18729 0.18914 0.19007 0.19259 0.19548 0.19604 0.19849 0.19877 0.20052 0.20286 0.20524 0.20615 0.20648 0.20768 0.21244 0.21433 0.21569 0.21723 0.21811 0.22102 0.22244 0.22432 0.22648 0.22772 0.22837 0.23062 0.23358 0.23539 0.23556 0.23875 0.23914 0.23997 0.24087 0.24354 0.24507 0.24746 0.24860 0.25066 0.25256 0.25348 0.25708 0.25859 0.25910 0.25999 0.26248 0.26424 0.26449 0.26652 0.26683 0.26913 0.27097 0.27298 0.27506 0.27644 0.27829 0.28072 0.28207 0.28717 0.28811 0.29255 0.29373 0.29546 0.29917 0.30010 0.30327 0.30842 0.30977 0.31196 0.31444 0.31582 0.31916 0.32226 0.32326 0.32610 0.32827 0.33025 0.33205 0.33420 0.33612 0.33846 0.33937 0.34383 0.34765 0.35025 0.35109 0.35408 0.35507 0.35762 0.35965 0.36201 0.36582 0.36755 0.36835 0.36957 0.37199 0.37856 0.38164 0.38893 0.39203 0.39805 0.40264 0.40538 0.40743 0.41365 0.41761 0.42241 0.43756 0.44187 0.44969 0.45234 0.45980 0.47797 0.48303 0.48857 0.49461 0.49742 0.49964 0.50592 0.50753 0.50976 0.51140 0.52052 0.52172 0.52993 0.53153 0.53526 0.53678 0.54224 0.54782 0.55211 0.55505 0.55803 0.56135 0.56566 0.57114 0.57435 0.57920 0.58210 0.58847 0.59571 0.59626 0.60038 0.60263 0.60981 0.61071 0.61493 0.61574 0.61926 0.62210 0.62639 0.63087 0.63428 0.63693 0.63835 0.64484 0.64707 0.65132 0.65560 0.65972 0.66257 0.66545 0.66669 0.67345 0.67706 0.67968 0.68205 0.68454 0.68710 0.69039 0.69490 0.69742 0.69787 0.70038 0.70373 0.70523 0.70778 0.70837 0.71156 0.71841 0.72111 0.72346 0.72516 0.73108 0.73152 0.73355 0.73609 0.74026 0.74481 0.74595 0.74946 0.75412 0.75523 0.75978 0.76212 0.76448 0.76806 0.76884 0.77239 0.77416 0.78129 0.78425 0.78489 0.79034 0.79698 0.80170 0.80325 0.80891 0.81304 0.81625 0.82615 0.83246 0.83913 0.84363 0.84849 0.86159 0.86875 0.86916 0.87661 0.88116 0.88895 0.89399 0.89685 0.90449 0.90763 0.90854 0.91253 0.91713 0.91847 0.92519 0.93302 0.93784 0.94025 0.94680 0.95161 0.95774 0.95813 0.97187 0.97649 0.98180 0.98597 0.98883 0.99782 1.00194 1.00545 1.01267 1.01741 1.02341 1.02934 1.03058 1.03658 1.04063 1.04905 1.05430 1.05822 1.06135 1.06815 1.06977 1.07801 1.08507 1.08906 1.09419 1.10662 1.11103 1.11573 1.11924 1.12374 1.13573 1.14142 1.14575 1.14902 1.15075 1.15349 1.16189 1.18636 1.18887 1.18987 1.20986 1.21591 1.22274 1.23356 1.23811 1.24247 1.24757 1.26770 1.27290 1.28543 1.30086 1.31354 1.31744 1.32631 1.33497 1.34084 1.34361 1.34615 1.36539 1.36787 1.36886 1.37980 1.38768 1.39205 1.40362 1.41906 1.45549 1.45718 1.46580 1.47291 1.48294 1.48835 1.49265 1.50863 1.50937 1.51756 1.52453 1.52593 1.52630 1.53404 1.53629 1.54136 1.54338 1.54504 1.54880 1.55485 1.55957 1.56231 1.57016 1.57425 1.57849 1.57954 1.58255 1.58570 1.58815 1.59193 1.59284 1.59508 1.59769 1.59949 1.60431 1.60974 1.60993 1.61423 1.61572 1.62217 1.62451 1.62891 1.63205 1.63526 1.63743 1.64156 1.64715 1.65439 1.65953 1.66547 1.66806 1.67081 1.68038 1.68347 1.69447 1.70037 1.70890 1.71143 1.71398 1.71780 1.71862 1.72236 1.72805 1.73168 1.74090 1.74380 1.74890 1.76502 1.76744 1.76998 1.77409 1.77897 1.78801 1.79204 1.79576 1.80565 1.80708 1.81378 1.81759 1.82109 1.82992 1.83411 1.85590 1.85721 1.86018 1.87134 1.87756 1.88805 1.89220 1.89805 1.90036 1.90543 1.91442 1.91876 1.91971 1.92261 1.93484 1.94020 1.94169 1.94610 1.94836 1.95996 1.96410 1.96602 1.97232 1.97976 1.99610 2.00533 2.01003 2.01487 2.01919 2.02497 2.02602 2.02731 2.03704 2.04343 2.04533 2.05220 2.05945 2.06827 2.07096 2.07451 2.08014 2.08543 2.08849 2.09572 2.10409 2.10731 2.11414 2.12506 2.12650 2.14544 2.15172 2.16385 2.16601 2.18311 2.18942 2.19767 2.20616 2.21122 2.21693 2.23502 2.23849 2.24521 2.25760 2.25921 2.26815 2.26978 2.27552 2.28232 2.28747 2.30351 2.31093 2.31998 2.32952 2.33877 2.35109 2.36480 2.38152 2.38756 2.39966 2.40784 2.42252 2.42828 2.42839 2.43147 2.43801 2.44212 2.44778 2.44970 2.45448 2.46555 2.47010 2.48269 2.49404 2.49792 2.50220 2.50431 2.51562 2.51889 2.54182 2.54979 2.55623 2.56955 2.57133 2.59723 2.59836 2.59968 2.60140 2.60345 2.61047 2.62340 2.62767 2.63989 2.64623 2.65552 2.66075 2.67986 2.68266 2.69199 2.69776 2.69963 2.71321 2.72318 2.72571 2.72848 2.73174 2.73915 2.74045 2.74506 2.75636 2.75860 2.76071 2.76623 2.76845 2.77726 2.78382 2.79318 2.80246 2.80678 2.81384 2.82504 2.82974 2.83639 2.83936 2.84180 2.84805 2.85762 2.86139 2.86615 2.87692 2.87916 2.88155 2.88781 2.89160 2.89712 2.90830 2.92111 2.92292 2.92867 2.93466 2.93739 2.93974 2.94491 2.94938 2.95409 2.95652 2.95986 2.96585 2.97628 2.97765 2.98438 2.98960 3.00507 3.01179 3.01773 3.02327 3.02972 3.03879 3.04256 3.05898 3.08537 3.10753 3.11153 3.11927 3.12186 3.14284 3.17018 3.17036 3.19587 3.19743 3.20540 3.21731 3.22910 3.23404 3.25303 3.27187 3.27304 3.27565 3.32049 3.32075 3.34381 3.34438 3.39105 3.39246 3.40043 3.42171 3.43253 3.44549 3.48754 3.53223 3.53388 3.53569 3.53728 3.54632 3.57420 3.57741 3.58185 3.58503 3.58656 3.65778 3.69957 3.71329 3.72370 3.72516 3.76457 3.76502 3.79754 3.79886 3.79915 3.82221 3.82466 3.82684 3.82966 3.83008 3.92212 3.95691 3.97908 4.00402 4.01232 4.01484 4.02490 4.03615 4.06467 4.06480 4.13467 4.13564 4.15199 4.15575 4.16291 4.16699 4.17342 4.17877 4.21534 4.22331 4.31188 4.31246 4.32044 4.53903 4.54474 4.83038 4.84708 4.84903 4.87224 4.87583 5.05108 5.06586 5.10627 5.10723 5.38752 5.38767 5.65327 5.65340 23.56879 23.70232 23.71150 23.81818 23.81840 23.86676 23.86922 23.89576 23.89607 23.91063 23.92454 23.92608 23.93091 23.93856 23.94337 23.94746 23.95938 23.98504 23.99025 24.01380 24.01870 24.04029 24.10761 24.11767 24.11853 24.17843 24.17865 24.18151 35.59463 35.59681 49.91914 49.91969 -19.13565 -19.13561 -14.33393 -14.33368 -10.22307 -10.22305 -10.22286 -10.22281 -10.21703 -10.21694 -10.20700 -10.20689 -10.20589 -10.20582 -10.18601 -10.18363 -10.18323 -10.18309 -10.17973 -10.17594 -10.17584 -10.17561 -10.17560 -10.17494 -10.17492 -10.17469 -10.17465 -10.17368 -10.17359 -10.17312 -10.17303 -10.16779 -1.05079 -1.05075 -0.95009 -0.94986 -0.87102 -0.85391 -0.84907 -0.80132 -0.78406 -0.78402 -0.76657 -0.75883 -0.75054 -0.74812 -0.74524 -0.71911 -0.69224 -0.68896 -0.66833 -0.66792 -0.64305 -0.61721 -0.61094 -0.60339 -0.59873 -0.59609 -0.57539 -0.57170 -0.55902 -0.54249 -0.54070 -0.50935 -0.50013 -0.48780 -0.48675 -0.48213 -0.47932 -0.47832 -0.47693 -0.46576 -0.46242 -0.45848 -0.45504 -0.45458 -0.45158 -0.43903 -0.43603 -0.43441 -0.42652 -0.42599 -0.42459 -0.42029 -0.41871 -0.41449 -0.40085 -0.39995 -0.38841 -0.38628 -0.37603 -0.37515 -0.37238 -0.37062 -0.36701 -0.36620 -0.36237 -0.35687 -0.35049 -0.34008 -0.33483 -0.33401 -0.32452 -0.32432 -0.30364 -0.29257 -0.27297 -0.26913 -0.26299 -0.25782 -0.25414 -0.25299 -0.22065 -0.20896 -0.08777 -0.02775 -0.01969 -0.01545 -0.00548 -0.00416 -0.00103 0.00726 0.00836 0.01603 0.01731 0.01799 0.02009 0.02262 0.02747 0.02890 0.03251 0.03389 0.03546 0.03640 0.04035 0.04569 0.04750 0.04949 0.05275 0.05432 0.05632 0.05995 0.06273 0.06365 0.06541 0.06680 0.06982 0.07462 0.07819 0.07872 0.08182 0.08616 0.08756 0.08908 0.09004 0.09309 0.09760 0.09986 0.10109 0.10470 0.10667 0.10979 0.11256 0.11478 0.11753 0.12095 0.12255 0.12345 0.13002 0.13137 0.13309 0.13460 0.13599 0.13834 0.14244 0.14452 0.14740 0.15051 0.15402 0.15477 0.15607 0.15897 0.16050 0.16202 0.16498 0.16685 0.16795 0.16893 0.17044 0.17182 0.17651 0.17862 0.18013 0.18085 0.18324 0.18812 0.18996 0.19072 0.19336 0.19568 0.19732 0.19889 0.20003 0.20102 0.20307 0.20549 0.20646 0.20686 0.20791 0.21339 0.21462 0.21615 0.21742 0.21878 0.22140 0.22282 0.22454 0.22722 0.22825 0.22872 0.23108 0.23457 0.23595 0.23620 0.23925 0.23976 0.24067 0.24179 0.24385 0.24564 0.24836 0.24903 0.25127 0.25317 0.25465 0.25783 0.25912 0.26028 0.26072 0.26305 0.26527 0.26558 0.26698 0.26850 0.27016 0.27175 0.27336 0.27601 0.27714 0.27912 0.28189 0.28312 0.28801 0.28878 0.29366 0.29421 0.29631 0.29996 0.30092 0.30489 0.30912 0.31063 0.31233 0.31495 0.31651 0.32001 0.32297 0.32396 0.32707 0.32889 0.33145 0.33260 0.33453 0.33672 0.33916 0.34003 0.34451 0.34802 0.35097 0.35197 0.35462 0.35552 0.35787 0.36016 0.36289 0.36629 0.36832 0.36868 0.37158 0.37340 0.37954 0.38241 0.38962 0.39246 0.39862 0.40292 0.40592 0.40863 0.41391 0.41855 0.42357 0.43865 0.44335 0.45111 0.45395 0.46046 0.47814 0.48326 0.48883 0.49488 0.49775 0.50001 0.50668 0.50804 0.51072 0.51192 0.52146 0.52308 0.53096 0.53262 0.53593 0.53775 0.54246 0.54870 0.55318 0.55563 0.55846 0.56173 0.56672 0.57192 0.57496 0.58024 0.58241 0.58888 0.59632 0.59705 0.60080 0.60381 0.61027 0.61216 0.61520 0.61629 0.62045 0.62260 0.62672 0.63227 0.63643 0.63713 0.63907 0.64619 0.64839 0.65244 0.65586 0.65982 0.66268 0.66556 0.66726 0.67456 0.67799 0.68124 0.68294 0.68554 0.68818 0.69095 0.69628 0.69801 0.69846 0.70116 0.70449 0.70588 0.70841 0.70943 0.71276 0.71903 0.72204 0.72399 0.72568 0.73163 0.73222 0.73453 0.73791 0.74118 0.74668 0.74734 0.75016 0.75474 0.75786 0.76048 0.76349 0.76492 0.76895 0.77057 0.77352 0.77491 0.78197 0.78509 0.78653 0.79184 0.79938 0.80352 0.80457 0.81097 0.81418 0.81788 0.82741 0.83344 0.83971 0.84423 0.84979 0.86223 0.86932 0.87157 0.87742 0.88171 0.89011 0.89545 0.89789 0.90621 0.90841 0.90940 0.91300 0.91845 0.91920 0.92596 0.93374 0.93830 0.94167 0.95191 0.95306 0.95928 0.95992 0.97252 0.97776 0.98284 0.98711 0.99056 0.99878 1.00285 1.00685 1.01547 1.01891 1.02531 1.03032 1.03218 1.03746 1.04173 1.05005 1.05562 1.05889 1.06227 1.06961 1.07078 1.07908 1.08583 1.09025 1.09495 1.10789 1.11312 1.11731 1.12074 1.12485 1.13690 1.14286 1.14739 1.15001 1.15163 1.15481 1.16280 1.18724 1.18938 1.19046 1.21039 1.21688 1.22344 1.23472 1.23855 1.24386 1.25055 1.26850 1.27360 1.28675 1.30293 1.31572 1.31806 1.32962 1.33679 1.34254 1.34441 1.34702 1.36680 1.36891 1.36956 1.38133 1.39171 1.39305 1.40410 1.42084 1.45750 1.45929 1.46621 1.47359 1.48350 1.48901 1.49362 1.50915 1.51035 1.51814 1.52519 1.52862 1.52924 1.53493 1.53734 1.54209 1.54368 1.54591 1.54999 1.55556 1.56116 1.56370 1.57214 1.57532 1.57944 1.58086 1.58383 1.58676 1.59002 1.59338 1.59411 1.59637 1.59861 1.60072 1.60569 1.61027 1.61080 1.61483 1.61635 1.62301 1.62516 1.62931 1.63239 1.63576 1.63786 1.64311 1.64809 1.65512 1.65980 1.66594 1.66845 1.67155 1.68095 1.68400 1.69616 1.70116 1.70970 1.71228 1.71454 1.71825 1.72011 1.72266 1.72860 1.73275 1.74162 1.74666 1.74958 1.76580 1.76783 1.77056 1.77460 1.78060 1.78858 1.79194 1.79612 1.80597 1.80775 1.81386 1.81803 1.82187 1.83235 1.83489 1.85689 1.85752 1.86091 1.87342 1.87983 1.88860 1.89399 1.89933 1.90187 1.90618 1.91502 1.91962 1.92074 1.92489 1.93620 1.94140 1.94297 1.94776 1.94955 1.96183 1.96578 1.96747 1.97408 1.98188 1.99829 2.00880 2.01263 2.01625 2.02057 2.02684 2.02854 2.03220 2.03859 2.04406 2.04760 2.05331 2.05994 2.06932 2.07224 2.07564 2.08115 2.08664 2.08956 2.09656 2.10489 2.10796 2.11515 2.12607 2.12755 2.14658 2.15207 2.16451 2.16652 2.18421 2.19063 2.19824 2.20684 2.21201 2.21836 2.23559 2.23901 2.24593 2.25831 2.25975 2.26907 2.27070 2.27653 2.28339 2.28951 2.30564 2.31283 2.32171 2.33244 2.34008 2.35277 2.36986 2.38309 2.39059 2.40019 2.40925 2.42373 2.42878 2.42914 2.43218 2.43834 2.44251 2.44876 2.45126 2.45541 2.46647 2.47123 2.48327 2.49492 2.49863 2.50241 2.50455 2.51586 2.51923 2.54235 2.55020 2.55686 2.57028 2.57221 2.59827 2.59922 2.60019 2.60200 2.60437 2.61096 2.62398 2.62798 2.64146 2.64704 2.65605 2.66131 2.68072 2.68351 2.69224 2.69845 2.70020 2.71393 2.72348 2.72658 2.72903 2.73222 2.73982 2.74114 2.74564 2.75692 2.75919 2.76125 2.76702 2.76889 2.77778 2.78414 2.79367 2.80334 2.80781 2.81496 2.82589 2.83026 2.83783 2.83964 2.84249 2.84860 2.85775 2.86134 2.86587 2.87732 2.87972 2.88327 2.88973 2.89235 2.89911 2.91202 2.92147 2.92385 2.93027 2.93713 2.93907 2.94137 2.94734 2.95020 2.95591 2.95732 2.96051 2.96854 2.97857 2.97952 2.98650 2.99169 3.00715 3.01446 3.02071 3.02422 3.03084 3.04083 3.04303 3.06009 3.09324 3.11233 3.11611 3.12068 3.12465 3.15034 3.17049 3.17071 3.19599 3.19759 3.20629 3.21787 3.22929 3.23426 3.25358 3.27418 3.27541 3.27684 3.32065 3.32096 3.34387 3.34444 3.39168 3.39310 3.40107 3.42256 3.43366 3.44636 3.48855 3.53279 3.53442 3.53624 3.53766 3.54704 3.57476 3.57802 3.58222 3.58551 3.58702 3.65809 3.70235 3.71495 3.72507 3.72651 3.76466 3.76511 3.79786 3.79916 3.79978 3.82230 3.82483 3.82701 3.82974 3.83017 3.92322 3.95761 3.97999 4.00480 4.01260 4.01550 4.02548 4.03686 4.06468 4.06481 4.13634 4.13725 4.15260 4.15632 4.16394 4.16798 4.17425 4.17959 4.21714 4.22473 4.31255 4.31310 4.32256 4.54514 4.55089 4.83177 4.84819 4.85033 4.87303 4.87674 5.05234 5.06724 5.10629 5.10726 5.38753 5.38768 5.65327 5.65340 23.56976 23.70303 23.71217 23.81819 23.81842 23.86688 23.86929 23.89577 23.89607 23.91820 23.92475 23.92619 23.93193 23.93933 23.94390 23.94806 23.95949 23.98593 23.98996 24.01405 24.01825 24.04127 24.10814 24.11827 24.11915 24.17893 24.17910 24.18199 35.59541 35.59757 49.91914 49.91969 0.4285 -0.1345 -0.1685 0.4797 -190.6819 -198.0108 -176.2701 0.4041 -1.0905 -4.0155 -2.3610 -9.6899 12.0508 0.4041 -1.0905 -4.0155 44.2950 -70.8983 11.0389 75.2809 30.5639 -29.8066 10.2030 11.5394 141.4093 21.3712 -773.9412 -23679.7101 -8732.3367 111.7238 201.8890 356.4865 -289.3192 161.8635 -11.5841 -3478.1123 -1685.6484 -5540.5751 -60.0810 -61.6101 -137.5170 GINC-KIMIK2172 EGARCIAP 2024-05-15T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-1345.9697248 S2=0.775264 S2-1=0. S2A=0.750602 RMSD=6.603e-09 Dipole=0.1685759,-0.0529003,-0.0663008 Quadrupole=-1.7553182,-7.2041932,8.9595114,0.3004198,-0.81076,-2.9854324 PG=C01 [X(C28H31N2O2)] 0 -0.091198 -0.016542 1.240624 0 -0.019705 -1.286006 0.525595 0 0.706264 -1.423294 -0.685355 0 -0.668773 -2.452202 0.992347 0 0.777702 -2.624989 -1.36843 0 1.252305 -0.568381 -1.071931 0 -0.613136 -3.658838 0.30403 0 -1.260117 -2.398727 1.901226 0 0.113716 -3.780183 -0.897398 0 1.389449 -2.683881 -2.263385 0 -1.168673 -4.50262 0.69721 0 -0.194707 0.000772 2.700188 0 -0.935375 0.997861 3.379533 0 0.435069 -0.978986 3.504964 0 -1.038499 1.00883 4.766059 0 -1.452921 1.756506 2.800618 0 0.329113 -0.958726 4.891134 0 1.026215 -1.754008 3.026897 0 -0.407587 0.034665 5.554633 0 -1.630946 1.783408 5.24885 0 0.835333 -1.725509 5.47413 0 -0.065356 1.242123 0.498869 0 0.541701 2.407324 1.018928 0 -0.648637 1.367185 -0.787166 0 0.564642 3.60815 0.318076 0 1.011951 2.365659 1.996611 0 -0.624834 2.557887 -1.49331 0 -1.136556 0.504831 -1.230739 0 -0.017212 3.717052 -0.960973 0 -1.069811 2.58923 -2.483008 0 -0.318499 -6.203398 -0.985529 0 -0.032412 -4.967202 -3.045953 0 0.215061 -7.437984 -1.711444 0 -1.422559 -6.210156 -1.017508 0 -0.007129 -6.252358 0.062252 0 0.49409 -6.241238 -3.698632 0 -1.116901 -4.883751 -3.235437 0 0.453978 -4.103276 -3.502057 0 -0.256653 -8.341371 -1.313949 0 1.304255 -7.509603 -1.557651 0 0.223279 -6.264396 -4.758257 0 1.592528 -6.274327 -3.611088 0 0.230412 -4.99482 -1.598802 0 -0.080225 -7.400346 -3.103257 0 0.025001 4.902421 -1.71987 0 -1.238922 5.372668 -2.30783 0 0.818856 6.020598 -1.211771 0 -0.959034 6.421161 -3.379394 0 -1.882212 5.8141 -1.526681 0 -1.781607 4.538566 -2.755989 0 1.026157 7.051472 -2.320549 0 0.331268 6.506406 -0.347782 0 1.797752 5.653529 -0.888847 0 -1.897433 6.836609 -3.758211 0 -0.41172 5.956536 -4.216024 0 -0.211889 7.511992 -2.850632 0 1.545853 7.929407 -1.925883 0 1.638844 6.607335 -3.122169 0 1.036794 4.466844 0.78163 0 -0.493222 0.070143 7.061305 0 0.343612 0.636138 7.493291 0 -1.417619 0.550984 7.399356 0 -0.456123 -0.937548 7.489597