Gaussian 09 24-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 87 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylpropanoate) nosymm scf=maxcyc=512 536.4068999999997 0 1 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60;82,86/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3;/rA:87nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOH/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;s25;s27;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;;s82;s82;s82;s82;s86;/rC:-.076,.1736,-.7612;-1.3082,-.6172,-.3109;-2.5525,-.3349,-.904;-1.3012,-1.4986,.7719;-3.7215,-.9281,-.4525;-2.6105,.3907,-1.7088;-2.4699,-2.1157,1.2239;-.3702,-1.7258,1.2797;-3.7104,-1.8467,.6201;-4.6628,-.6513,-.9164;-2.3963,-2.8158,2.0478;1.2673,-.381,-.2556;2.2582,.471,.2497;1.594,-1.733,-.4024;3.505,-.0138,.629;2.0591,1.5338,.3268;2.8373,-2.2321,-.0156;.8624,-2.4205,-.8168;3.8233,-1.3811,.5171;4.2535,.6852,.9896;3.024,-3.2943,-.1236;.0434,.2724,-2.2914;.6518,1.3896,-2.8786;-.3487,-.7813,-3.1239;.8357,1.4577,-4.2584;.9818,2.2094,-2.2502;-.1562,-.7107,-4.5042;-.8156,-1.6628,-2.6959;.432,.4114,-5.0993;1.3063,2.339,-4.6892;-.4742,-1.543,-5.1283;5.1066,-1.8354,.8931;5.5588,-1.4783,2.2472;5.4625,-3.2165,.5699;7.056,-1.7349,2.3819;5.019,-2.0758,3.0029;5.356,-.4242,2.4463;6.965,-3.4177,.7616;4.9157,-3.9386,1.2028;5.2107,-3.4204,-.4755;7.3822,-1.5526,3.4101;7.6081,-1.0594,1.708;7.3745,-3.0911,2.0855;7.2292,-4.467,.6008;7.5123,-2.798,.0327;-4.9181,-2.4106,1.0751;-5.8013,-3.0121,.0636;-4.881,-3.2207,2.2921;-7.1888,-3.246,.6524;-5.3867,-3.9751,-.2825;-5.8874,-2.354,-.8027;-6.3022,-3.452,2.8035;-4.3924,-4.1957,2.1168;-4.3157,-2.6899,3.0642;-7.8224,-3.7718,-.0678;-7.6545,-2.2769,.8957;-7.1243,-4.0644,1.8163;-6.2872,-4.127,3.6641;-6.7392,-2.4893,3.1155;-.2303,1.5533,-.3156;-.5714,1.7507,1.0749;-1.6413,1.5546,1.2096;-.0162,1.0429,1.6991;-.2189,3.1706,1.4278;.9292,3.4637,2.1709;-1.0207,4.2317,.9843;1.27,4.7853,2.4653;1.5633,2.6526,2.5216;-.674,5.5495,1.2758;-1.9062,4.0175,.3918;.4747,5.85,2.0239;2.167,4.9913,3.045;-1.3055,6.3604,.9192;.8236,7.28,2.3644;.5727,7.9593,1.5423;.2673,7.6216,3.2473;1.89,7.3917,2.5864;.6056,.5062,-6.5968;-.2162,1.073,-7.0544;1.5371,1.0195,-6.8601;.6187,-.4845,-7.0632;-1.812,3.8836,-2.5537;-2.6713,4.399,-2.9947;-1.2195,4.6222,-1.9915;-1.1887,3.4861,-3.3675;-2.3158,2.854,-1.7138;-1.5461,2.4063,-1.3049; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23116.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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 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 1.0078250 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 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 15.9949146 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 87 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= 1210 RedAO= T EigKep= 1.15D-06 NBF= 1210 NBsUse= 1197 1.00D-06 EigRej= 9.03D-07 NBFU= 1197 Grimme-D3 -0.1063543274 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536.4068999999997 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60;82,86/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3;/rA:87nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOH/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;s25;s27;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;;s82;s82;s82;s82;s86;/rC:-.076,.1736,-.7612;-1.3082,-.6172,-.3109;-2.5525,-.3349,-.904;-1.3012,-1.4986,.7719;-3.7215,-.9281,-.4525;-2.6104,.3907,-1.7088;-2.4699,-2.1157,1.2239;-.3702,-1.7258,1.2797;-3.7103,-1.8467,.6201;-4.6629,-.6513,-.9164;-2.3963,-2.8158,2.0478;1.2673,-.381,-.2556;2.2582,.471,.2497;1.594,-1.733,-.4024;3.5049,-.0137,.629;2.0591,1.5338,.3268;2.8373,-2.2321,-.0156;.8624,-2.4205,-.8168;3.8233,-1.381,.5171;4.2535,.6852,.9896;3.024,-3.2943,-.1236;.0434,.2724,-2.2914;.6518,1.3896,-2.8786;-.3487,-.7813,-3.1239;.8356,1.4577,-4.2584;.9818,2.2094,-2.2502;-.1562,-.7107,-4.5042;-.8156,-1.6628,-2.6959;.432,.4114,-5.0993;1.3063,2.339,-4.6892;-.4742,-1.543,-5.1283;5.1066,-1.8354,.8932;5.5588,-1.4782,2.2472;5.4625,-3.2165,.5699;7.056,-1.7349,2.3819;5.0189,-2.0758,3.0029;5.356,-.4242,2.4463;6.965,-3.4177,.7616;4.9156,-3.9386,1.2028;5.2107,-3.4204,-.4755;7.3822,-1.5526,3.4101;7.6081,-1.0594,1.708;7.3745,-3.0911,2.0855;7.2292,-4.467,.6008;7.5123,-2.798,.0327;-4.9181,-2.4106,1.0751;-5.8013,-3.0121,.0636;-4.881,-3.2207,2.2921;-7.1888,-3.246,.6524;-5.3867,-3.9751,-.2825;-5.8874,-2.354,-.8027;-6.3022,-3.452,2.8035;-4.3924,-4.1957,2.1167;-4.3157,-2.6899,3.0642;-7.8224,-3.7718,-.0678;-7.6545,-2.2769,.8957;-7.1243,-4.0644,1.8163;-6.2872,-4.127,3.6641;-6.7392,-2.4893,3.1155;-.2303,1.5533,-.3156;-.5714,1.7507,1.0749;-1.6413,1.5546,1.2096;-.0162,1.0429,1.6991;-.2189,3.1706,1.4278;.9292,3.4637,2.1709;-1.0207,4.2317,.9843;1.27,4.7853,2.4653;1.5633,2.6526,2.5216;-.674,5.5495,1.2758;-1.9062,4.0175,.3918;.4747,5.85,2.0239;2.167,4.9913,3.045;-1.3055,6.3604,.9192;.8236,7.28,2.3644;.5727,7.9593,1.5423;.2673,7.6215,3.2473;1.89,7.3917,2.5864;.6056,.5062,-6.5968;-.2162,1.073,-7.0544;1.5371,1.0195,-6.8601;.6187,-.4845,-7.0632;-1.812,3.8836,-2.5537;-2.6713,4.399,-2.9947;-1.2196,4.6222,-1.9915;-1.1887,3.4861,-3.3675;-2.3158,2.854,-1.7138;-1.5461,2.4063,-1.3049; 0.0661871 0.0460509 0.0390868 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= 1093 1094 1098 1113 1117 MxSgAt= 87 MxSgA2= 87. 1 Closed 1 1 1 -1846.39519985566 -1846.84911982447 -0.453919968812 -1847.35420811924 -0.505088294769 -1847.38044806457 -0.026239945330 -1847.39010346725 -0.009655402679 -1847.39054124776 -0.000437780506 -1847.39067497530 -0.000133727541 -1847.39068224625 -0.000007270948 -1847.39068292821 -0.000000681963 -1847.39068301972 -0.000000091506 -1847.39068302432 -0.000000004607 -1847.39068302467 -0.000000000353 -1847.39068302505 -0.000000000374 -1847.39068302476 0.000000000286 -1847.39068302531 -0.000000000546 -1847.39068302528 0.000000000023 -1847.39068303 16 1.838980511086e+03 -1.440173078969e+04 5.664321085825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 5014021 IEndB= 5014021 NGot= 5502926848 MDV= 5499747258 LenX= 5499747258 LenY= 5498175996 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. 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0.12880 0.12955 0.13094 0.13453 0.13546 0.13673 0.13745 0.13974 0.14222 0.14273 0.14529 0.14611 0.14735 0.15059 0.15170 0.15235 0.15464 0.15561 0.15722 0.15941 0.16308 0.16398 0.16540 0.16679 0.16723 0.17122 0.17308 0.17463 0.17601 0.17682 0.17812 0.18108 0.18240 0.18547 0.18606 0.18682 0.18897 0.19067 0.19144 0.19356 0.19449 0.19551 0.19664 0.19861 0.20032 0.20045 0.20275 0.20395 0.20478 0.20600 0.20760 0.20922 0.21035 0.21168 0.21279 0.21355 0.21524 0.21692 0.21761 0.21935 0.22012 0.22164 0.22418 0.22637 0.22855 0.22901 0.23008 0.23048 0.23292 0.23342 0.23578 0.23590 0.23756 0.23909 0.23945 0.24108 0.24164 0.24191 0.24435 0.24571 0.24743 0.24916 0.25126 0.25149 0.25370 0.25530 0.25638 0.25778 0.26054 0.26097 0.26280 0.26347 0.26495 0.26613 0.26752 0.26882 0.26982 0.27111 0.27281 0.27431 0.27624 0.27643 0.27924 0.28001 0.28243 0.28410 0.28453 0.28624 0.28673 0.28912 0.29099 0.29252 0.29401 0.29652 0.29795 0.29855 0.30254 0.30379 0.30466 0.30695 0.30952 0.31097 0.31303 0.31373 0.31651 0.31860 0.31969 0.32131 0.32282 0.32758 0.32841 0.32876 0.32987 0.33111 0.33465 0.33614 0.33857 0.34087 0.34326 0.34456 0.34666 0.34849 0.34975 0.35125 0.35242 0.35469 0.35694 0.35817 0.35952 0.36039 0.36306 0.36623 0.37135 0.37161 0.37385 0.37414 0.37988 0.38221 0.38560 0.38646 0.39021 0.39299 0.39542 0.39947 0.40171 0.40433 0.40462 0.40935 0.41204 0.41385 0.41959 0.42263 0.42628 0.42938 0.43271 0.43533 0.43887 0.44823 0.45224 0.45765 0.46195 0.46669 0.47096 0.47648 0.47852 0.48510 0.48621 0.48977 0.49468 0.49645 0.49766 0.50193 0.50373 0.50995 0.51183 0.51476 0.51502 0.52028 0.52242 0.52831 0.53088 0.53284 0.53650 0.54063 0.54401 0.54659 0.55008 0.55198 0.55734 0.55865 0.56185 0.56392 0.56507 0.56955 0.57357 0.57838 0.57939 0.58369 0.58470 0.58788 0.59056 0.59470 0.59688 0.59908 0.60161 0.60505 0.60771 0.61019 0.61580 0.61834 0.62077 0.62172 0.62373 0.62738 0.63102 0.63516 0.63912 0.64436 0.64527 0.64974 0.65036 0.65351 0.65474 0.65711 0.65914 0.66096 0.66229 0.66811 0.67372 0.67510 0.67612 0.67829 0.67921 0.68329 0.68503 0.68712 0.68939 0.69278 0.69429 0.69489 0.69700 0.69971 0.69980 0.70487 0.70621 0.70970 0.71155 0.71251 0.71383 0.71458 0.71817 0.71964 0.72020 0.72544 0.72638 0.72896 0.73203 0.73329 0.73460 0.73705 0.73824 0.74366 0.74478 0.74611 0.74803 0.74986 0.75355 0.75561 0.75604 0.75903 0.76027 0.76335 0.76627 0.76885 0.77115 0.77311 0.77366 0.77547 0.78188 0.78360 0.78814 0.79151 0.79321 0.79605 0.79875 0.79979 0.80230 0.80420 0.81128 0.81466 0.81824 0.82014 0.82785 0.83084 0.83298 0.83444 0.83626 0.84318 0.84492 0.85081 0.85647 0.85774 0.86534 0.86913 0.87376 0.88238 0.88564 0.88744 0.89194 0.89595 0.89742 0.90013 0.90092 0.90483 0.90916 0.91421 0.92079 0.92141 0.92343 0.92711 0.92884 0.93267 0.93811 0.94093 0.94396 0.94871 0.94946 0.95624 0.95910 0.96293 0.96581 0.97342 0.97785 0.97934 0.98572 0.98845 0.99344 0.99764 1.00305 1.00678 1.00946 1.01368 1.01646 1.01813 1.02233 1.02658 1.02981 1.03655 1.03957 1.04564 1.04663 1.05045 1.05473 1.05960 1.06148 1.06528 1.07193 1.07606 1.07993 1.08432 1.08722 1.08974 1.09278 1.09600 1.09978 1.10535 1.10641 1.11348 1.11540 1.12121 1.12926 1.13438 1.14262 1.14842 1.15407 1.16097 1.16559 1.17536 1.18244 1.18410 1.18983 1.19267 1.19423 1.19643 1.20275 1.20931 1.21332 1.22049 1.22599 1.23134 1.23647 1.24904 1.26020 1.26598 1.27231 1.27758 1.29215 1.29232 1.29364 1.30766 1.30980 1.32376 1.32653 1.33270 1.33882 1.35046 1.35123 1.35233 1.35704 1.36441 1.36601 1.37241 1.37721 1.38181 1.38699 1.39339 1.39539 1.40107 1.41141 1.41463 1.42793 1.43729 1.45334 1.45608 1.46739 1.47087 1.47556 1.47681 1.48207 1.48622 1.49029 1.49488 1.49786 1.50114 1.50668 1.51076 1.51761 1.52007 1.52721 1.52906 1.53240 1.53585 1.53961 1.54174 1.54522 1.54581 1.54793 1.55272 1.55448 1.55822 1.55961 1.56367 1.56477 1.56894 1.57304 1.57388 1.58085 1.58333 1.58515 1.58595 1.58764 1.59113 1.59339 1.59508 1.59688 1.60043 1.60090 1.60381 1.60650 1.60763 1.61005 1.61339 1.61578 1.61707 1.61861 1.62266 1.62318 1.62959 1.63358 1.63606 1.63704 1.63931 1.64026 1.64341 1.64737 1.65410 1.65757 1.65838 1.66770 1.66794 1.67387 1.67604 1.67972 1.68568 1.69408 1.69466 1.69782 1.70163 1.70936 1.71126 1.71413 1.71640 1.72030 1.72329 1.72788 1.72888 1.73002 1.73556 1.73870 1.73980 1.74155 1.74469 1.75060 1.75167 1.75564 1.76037 1.76557 1.76860 1.77711 1.77944 1.78085 1.78812 1.79300 1.79937 1.80254 1.80613 1.80734 1.81416 1.81836 1.82055 1.82389 1.83627 1.83874 1.84387 1.84955 1.85613 1.85887 1.86191 1.86519 1.86806 1.87259 1.87880 1.88664 1.88833 1.89433 1.89874 1.90237 1.90282 1.91149 1.91690 1.91728 1.92729 1.93090 1.93224 1.94021 1.94130 1.94506 1.94882 1.95065 1.95669 1.96142 1.96290 1.97168 1.97495 1.98027 1.98199 1.98791 1.99816 2.00049 2.00426 2.00862 2.01105 2.01791 2.02097 2.02306 2.02572 2.03271 2.03635 2.04169 2.04715 2.05411 2.05626 2.06115 2.06578 2.06967 2.07078 2.07372 2.07522 2.07697 2.08203 2.08775 2.09304 2.10054 2.10191 2.10659 2.11519 2.12473 2.12743 2.13062 2.13811 2.14378 2.14864 2.14982 2.16132 2.17062 2.17138 2.17436 2.18033 2.18777 2.18979 2.20006 2.20451 2.21188 2.21482 2.22128 2.22829 2.23773 2.24206 2.25417 2.25923 2.26182 2.26369 2.26897 2.27223 2.27732 2.28020 2.29502 2.29628 2.30676 2.31385 2.32290 2.32825 2.33232 2.33495 2.34659 2.35469 2.36464 2.37776 2.39069 2.39165 2.40364 2.40608 2.40974 2.42084 2.42223 2.42833 2.43254 2.43606 2.44081 2.44249 2.44473 2.44699 2.44965 2.45675 2.45945 2.46534 2.46922 2.48388 2.48732 2.49521 2.50173 2.50342 2.50562 2.50950 2.51372 2.51395 2.51781 2.51925 2.52836 2.54792 2.55039 2.55385 2.55709 2.55932 2.56167 2.57053 2.57396 2.58725 2.59532 2.60030 2.60172 2.60328 2.60557 2.60815 2.61089 2.61549 2.62487 2.62886 2.63352 2.63920 2.65554 2.66324 2.66396 2.66656 2.68093 2.68806 2.69102 2.69541 2.70153 2.70427 2.70519 2.71308 2.71395 2.73015 2.73205 2.73365 2.74031 2.74299 2.74649 2.75189 2.75385 2.76443 2.76556 2.77245 2.77666 2.78107 2.78379 2.79043 2.79562 2.80028 2.80207 2.80662 2.81427 2.81504 2.82086 2.82832 2.82994 2.83760 2.84031 2.85119 2.85428 2.85833 2.86124 2.86436 2.87080 2.87400 2.87853 2.88401 2.88762 2.89103 2.89569 2.89856 2.90036 2.90629 2.91556 2.92072 2.92451 2.92624 2.92949 2.93392 2.93872 2.94041 2.94364 2.94870 2.95071 2.95690 2.95900 2.96180 2.96258 2.96807 2.97506 2.97757 2.98614 2.99029 2.99356 3.00107 3.00918 3.01498 3.02009 3.02303 3.02811 3.03014 3.03570 3.04164 3.05618 3.06790 3.07265 3.08420 3.08617 3.10154 3.10979 3.11436 3.12047 3.12546 3.13347 3.14300 3.14966 3.17094 3.17381 3.18067 3.19767 3.19875 3.20020 3.20362 3.21096 3.21339 3.22202 3.23442 3.23776 3.23840 3.24628 3.25653 3.26061 3.27564 3.28201 3.30201 3.32140 3.32792 3.33780 3.34577 3.34633 3.35668 3.37752 3.39909 3.41910 3.42799 3.43057 3.44496 3.47718 3.50908 3.52191 3.53217 3.53924 3.55952 3.56823 3.57714 3.57949 3.59036 3.59698 3.59844 3.60180 3.62339 3.65073 3.65373 3.67732 3.71288 3.72298 3.73236 3.74337 3.75123 3.76403 3.76675 3.79775 3.79964 3.79976 3.80096 3.80835 3.81228 3.82141 3.82438 3.82678 3.82801 3.83007 3.83112 3.85936 3.87723 3.95806 3.97311 3.98427 4.00245 4.01319 4.01585 4.01791 4.03394 4.04695 4.06513 4.06563 4.09354 4.11317 4.14373 4.14524 4.15430 4.16048 4.16671 4.17142 4.17953 4.18588 4.19350 4.20287 4.22094 4.24906 4.27032 4.29461 4.31308 4.31680 4.31908 4.37567 4.42008 4.51654 4.84982 4.85208 4.85545 4.86690 4.88316 4.89151 5.04905 5.05835 5.10765 5.10833 5.14240 5.32583 5.38762 5.38869 5.43176 5.51854 5.65311 5.65347 5.70178 5.78092 23.62909 23.65118 23.67748 23.70970 23.81917 23.81959 23.84429 23.86900 23.87093 23.89628 23.89737 23.92131 23.92654 23.92726 23.93304 23.93534 23.93804 23.96308 23.97196 23.97882 23.98646 23.99189 23.99817 24.00949 24.01162 24.05609 24.07580 24.08268 24.08582 24.09821 24.10553 24.12198 24.12795 24.18187 24.18458 24.18901 24.19777 35.59824 35.60293 49.92059 49.92117 49.95743 50.04803 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 H N C C C H H C H H H H O H H N C C C H H C H H H H O H H O C H H C C C C H C H C H H C H H H C H H H C H H H O H 1.462765 0.466730 -0.496736 -0.445366 -0.581742 0.176476 0.142122 0.161761 -0.419096 0.128174 0.135119 0.617002 -0.515106 -0.310957 -0.576589 0.152600 0.050549 0.138008 -0.580975 0.125961 0.136328 0.799781 -0.621298 -0.468992 -0.354190 0.156165 -0.845416 0.140610 0.392123 0.126210 0.127996 0.186010 -0.157852 0.047484 -0.266124 0.146714 0.166063 -0.529926 0.156981 0.162961 0.168729 0.144015 -0.214839 0.171978 0.148670 0.185594 -0.176457 0.046782 -0.240587 0.149241 0.169107 -0.519691 0.160130 0.161713 0.169735 0.144985 -0.213420 0.172245 0.148736 0.025311 -0.499839 0.209885 0.170137 0.332514 -0.213710 -0.038641 -0.638279 0.147576 -0.688471 0.169367 0.707823 0.131487 0.134927 -0.542162 0.150351 0.173517 0.146822 -0.490629 0.172336 0.150839 0.146852 -0.352356 0.143586 0.141234 0.152125 -0.418337 0.366741 0.00000 1.7515 0.0848 0.3989 1.7983 -268.4367 -247.1913 -244.2287 7.7279 1.3488 8.5612 -15.1511 6.0943 9.0569 7.7279 1.3488 8.5612 -20.2950 130.7399 -33.2639 69.6233 112.0816 -63.2431 -11.6552 6.1993 -16.2106 34.5906 -22891.0127 -12576.2780 -7728.2511 -471.8181 -197.2715 -886.4790 634.4216 -367.3176 161.9293 -6520.5875 -4992.7681 -3517.4648 788.4613 -79.7455 103.1450 GINC-KIMIK2175 EGARCIAP 2024-04-24T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1847.390683 RMSD=6.158e-09 Dipole=0.6890864,0.0333468,0.1569537 Quadrupole=-11.2645072,4.5309347,6.7335725,5.7455146,1.0028324,6.3650612 PG=C01 [X(C37H44N2O4)] 0 -0.076032 0.17363 -0.76123 0 -1.308159 -0.617241 -0.310893 0 -2.55249 -0.334931 -0.904005 0 -1.301227 -1.498602 0.771933 0 -3.721535 -0.92808 -0.45253 0 -2.610445 0.390697 -1.708787 0 -2.469873 -2.11575 1.223861 0 -0.37018 -1.725834 1.279661 0 -3.710348 -1.846706 0.620103 0 -4.662851 -0.651283 -0.916383 0 -2.396264 -2.815825 2.047775 0 1.2673 -0.381049 -0.255586 0 2.258185 0.471038 0.249682 0 1.593971 -1.732999 -0.402383 0 3.504945 -0.013748 0.629035 0 2.059088 1.533838 0.32678 0 2.837339 -2.232142 -0.015607 0 0.862429 -2.420496 -0.816841 0 3.823323 -1.381048 0.517138 0 4.253473 0.68524 0.989603 0 3.023969 -3.29433 -0.123614 0 0.043382 0.272427 -2.291429 0 0.651775 1.389599 -2.878556 0 -0.348707 -0.781305 -3.123875 0 0.835648 1.457685 -4.258447 0 0.981766 2.209381 -2.250199 0 -0.156224 -0.71074 -4.504229 0 -0.81561 -1.662841 -2.69593 0 0.432043 0.411399 -5.099335 0 1.306275 2.339005 -4.689178 0 -0.474184 -1.543015 -5.128283 0 5.106582 -1.835428 0.893152 0 5.558772 -1.478248 2.24723 0 5.462466 -3.216495 0.569915 0 7.055971 -1.734854 2.381875 0 5.018948 -2.075839 3.002935 0 5.356001 -0.424204 2.446348 0 6.965014 -3.417708 0.761609 0 4.915647 -3.938577 1.202837 0 5.210705 -3.420433 -0.475541 0 7.382161 -1.552564 3.41007 0 7.60808 -1.059368 1.707994 0 7.374541 -3.091086 2.085544 0 7.229229 -4.466983 0.600793 0 7.512317 -2.797982 0.032705 0 -4.918089 -2.410608 1.075075 0 -5.801277 -3.012093 0.063608 0 -4.880988 -3.220653 2.29212 0 -7.188794 -3.24598 0.65245 0 -5.386734 -3.975069 -0.282529 0 -5.887394 -2.354033 -0.802703 0 -6.30217 -3.451954 2.803462 0 -4.392444 -4.195683 2.116746 0 -4.315701 -2.689925 3.064228 0 -7.822354 -3.771804 -0.067777 0 -7.654499 -2.276947 0.895717 0 -7.124338 -4.064449 1.816311 0 -6.287157 -4.126967 3.664144 0 -6.739214 -2.489286 3.11551 0 -0.230323 1.553267 -0.315574 0 -0.571362 1.75067 1.074899 0 -1.641323 1.554554 1.209567 0 -0.016193 1.042854 1.699065 0 -0.218902 3.170628 1.427816 0 0.929204 3.463672 2.170879 0 -1.020707 4.231653 0.984318 0 1.270026 4.785302 2.465312 0 1.563335 2.652578 2.521627 0 -0.67401 5.549454 1.275757 0 -1.906198 4.017473 0.391795 0 0.474735 5.850005 2.023915 0 2.16701 4.991299 3.045027 0 -1.305519 6.360375 0.919169 0 0.823647 7.279952 2.364359 0 0.5727 7.959325 1.542341 0 0.267324 7.621548 3.24735 0 1.890002 7.391677 2.586442 0 0.605635 0.506189 -6.596788 0 -0.216166 1.072982 -7.054391 0 1.537126 1.019502 -6.860111 0 0.618683 -0.484458 -7.063203 0 -1.811977 3.883597 -2.553693 0 -2.671321 4.398967 -2.99467 0 -1.219551 4.622189 -1.99152 0 -1.188692 3.486146 -3.367509 0 -2.315774 2.853962 -1.71381 0 -1.546148 2.40632 -1.304853