Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 57 (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=generic,read) nosymm scf=maxcyc=512 444.3099999999998 0 1 AuxInfo=1/0/N:44,48,37,39,23,25,35,36,21,22,5,14,3,12,7,16,31,41,27,34,20,8,17,4,13,2,11,1,52,55,53,54,56,57,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)(26,27)(29,30)(31,32,33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1,33.1,34.1/rA:57nCC3C3C3C3HC3C3HHC3C3C3C3HC3C3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s5s7;s5;s7;s1;s11;s4s11;s12;s12;s13;s14s16;s14;s16;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s1;s30;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;s44;s44;s44;s27;s48;s48;s48;s8;s52;s52;s17;s55;s55;/rC:.6714,.0663,-.2435;-.5466,-.4507,-1.019;-1.1093,.0822,-2.17;-1.0793,-1.6,-.4063;-2.2252,-.5467,-2.7254;-.6862,.9684,-2.6328;-2.1839,-2.2452,-.9507;-2.7352,-1.6938,-2.1101;-2.6999,-.1674,-3.6213;-2.6189,-3.1334,-.5093;.7204,-.9228,.9253;1.6,-.9264,1.9987;-.2931,-1.8916,.8044;1.4717,-1.9224,2.969;2.3745,-.1704,2.0802;-.429,-2.8968,1.7551;.4683,-2.885,2.826;2.1338,-1.9653,3.8244;-1.1921,-3.6626,1.6927;1.9344,-.0094,-1.1046;2.6446,1.1403,-1.4547;2.379,-1.2514,-1.5795;3.7818,1.0442,-2.2618;2.3104,2.1069,-1.0971;3.5109,-1.3375,-2.383;1.8345,-2.1562,-1.3215;4.2368,-.1893,-2.7378;4.3225,1.9507,-2.5239;3.8381,-2.3104,-2.7426;.5288,1.4165,.1762;-.5929,1.7042,1.025;-1.5023,1.2618,.594;-.443,1.2599,2.0174;-.7278,3.2005,1.1176;-.737,3.8544,2.3512;-.8584,3.9659,-.0498;-.8848,5.2422,2.42;-.6249,3.2788,3.2672;-.9969,5.3488,.0214;-.8386,3.4688,-1.0161;-1.0177,6.0119,1.2592;-.8885,5.7325,3.3907;-1.0917,5.9273,-.895;-1.1976,7.5103,1.3267;-.596,8.0196,.5653;-2.2445,7.79,1.15;-.9122,7.9059,2.3067;5.4792,-.2959,-3.5899;5.3284,-.9818,-4.4314;5.7746,.6779,-3.9931;6.325,-.6831,-3.0068;-3.9079,-2.3498,-2.7074;-4.3944,-1.8537,-3.725;-4.3441,-3.363,-2.158;.3484,-3.9333,3.8507;-.5292,-4.7859,3.7036;1.1301,-3.9058,4.8027; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-79568.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 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=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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 12 12 12 12 12 1 12 12 1 1 12 12 12 12 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 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 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 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 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 2 0 0 2 0 0 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 57 1.00e+00 60 F 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= 902 RedAO= T EigKep= 1.02D-06 NBF= 902 NBsUse= 890 1.00D-06 EigRej= 9.19D-07 NBFU= 890 Grimme-D3 -0.0626732723 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 444.3099999999998 AuxInfo=1/0/N:44,48,37,39,23,25,35,36,21,22,5,14,3,12,7,16,31,41,27,34,20,8,17,4,13,2,11,1,52,55,53,54,56,57,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)(26,27)(29,30)(31,32,33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1,33.1,34.1/rA:57nCC3C3C3C3HC3C3HHC3C3C3C3HC3C3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s5s7;s5;s7;s1;s11;s4s11;s12;s12;s13;s14s16;s14;s16;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s1;s30;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;s44;s44;s44;s27;s48;s48;s48;s8;s52;s52;s17;s55;s55;/rC:.6714,.0663,-.2435;-.5466,-.4507,-1.019;-1.1092,.0822,-2.17;-1.0793,-1.6,-.4063;-2.2252,-.5467,-2.7254;-.6862,.9684,-2.6328;-2.1839,-2.2452,-.9507;-2.7352,-1.6938,-2.1101;-2.6999,-.1674,-3.6213;-2.6189,-3.1334,-.5093;.7204,-.9228,.9253;1.6,-.9264,1.9987;-.2931,-1.8916,.8044;1.4717,-1.9224,2.969;2.3745,-.1704,2.0802;-.429,-2.8968,1.7551;.4683,-2.885,2.826;2.1338,-1.9653,3.8244;-1.1921,-3.6626,1.6927;1.9344,-.0094,-1.1046;2.6445,1.1403,-1.4547;2.379,-1.2514,-1.5795;3.7818,1.0442,-2.2618;2.3104,2.1069,-1.0971;3.5109,-1.3375,-2.383;1.8345,-2.1562,-1.3215;4.2368,-.1893,-2.7378;4.3226,1.9507,-2.5239;3.8381,-2.3104,-2.7426;.5288,1.4166,.1762;-.5929,1.7042,1.025;-1.5023,1.2618,.594;-.443,1.26,2.0174;-.7278,3.2005,1.1176;-.737,3.8544,2.3512;-.8584,3.9659,-.0498;-.8848,5.2422,2.42;-.6249,3.2789,3.2672;-.9969,5.3488,.0214;-.8386,3.4688,-1.0161;-1.0177,6.0119,1.2592;-.8885,5.7325,3.3907;-1.0917,5.9273,-.895;-1.1976,7.5103,1.3267;-.596,8.0196,.5653;-2.2445,7.79,1.15;-.9122,7.9059,2.3067;5.4792,-.2959,-3.5899;5.3284,-.9818,-4.4314;5.7746,.6779,-3.9931;6.325,-.6831,-3.0068;-3.9079,-2.3498,-2.7074;-4.3944,-1.8537,-3.725;-4.3442,-3.363,-2.1581;.3484,-3.9333,3.8507;-.5292,-4.7859,3.7036;1.1301,-3.9058,4.8027; 0.1004459 0.0747068 0.0731047 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= 855 860 864 864 868 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 1 1 -1565.23056620793 -1565.51815178922 -0.287585581284 -1566.10089599575 -0.582744206539 -1566.13367665212 -0.032780656363 -1566.15608569160 -0.022409039485 -1566.15849332420 -0.002407632595 -1566.15878622804 -0.000292903843 -1566.15880138054 -0.000015152504 -1566.15880714404 -0.000005763498 -1566.15880749836 -0.000000354318 -1566.15880754656 -0.000000048204 -1566.15880755078 -0.000000004212 -1566.15880755126 -0.000000000485 -1566.15880755112 0.000000000146 -1566.15880755133 -0.000000000213 -1566.15880755 15 1.559490931475e+03 -1.059457808397e+04 3.995220519991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2928361 IEndB= 2928361 NGot= 5502926848 MDV= 5501140562 LenX= 5501140562 LenY= 5500261656 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. PT9986.400S 2024-07-11T15:54:44.000 -14.57115 -14.57083 -10.27358 -10.25821 -10.25793 -10.23527 -10.22353 -10.22315 -10.22123 -10.22111 -10.21908 -10.21907 -10.21901 -10.21877 -10.21266 -10.21251 -10.19880 -10.19307 -10.19173 -10.18974 -10.18713 -10.18334 -10.18286 -10.18218 -10.18218 -10.18097 -10.17982 -10.17959 -10.17237 -10.17152 -1.24961 -1.24926 -1.07621 -1.07585 -1.06672 -0.93263 -0.90478 -0.87851 -0.86902 -0.86160 -0.82044 -0.81489 -0.80107 -0.78871 -0.77289 -0.76183 -0.75688 -0.75458 -0.73028 -0.71350 -0.70406 -0.67575 -0.66871 -0.65395 -0.62443 -0.62121 -0.61772 -0.61330 -0.60237 -0.58895 -0.58454 -0.57985 -0.56191 -0.55548 -0.55514 -0.54850 -0.53727 -0.53390 -0.53131 -0.52595 -0.50705 -0.50156 -0.48831 -0.48308 -0.47521 -0.47241 -0.46858 -0.46645 -0.46560 -0.46167 -0.44819 -0.44467 -0.44185 -0.43271 -0.42814 -0.42718 -0.42528 -0.41994 -0.41146 -0.40404 -0.39823 -0.39584 -0.39218 -0.38726 -0.38431 -0.36669 -0.36525 -0.36061 -0.35347 -0.35093 -0.34767 -0.33805 -0.33741 -0.33709 -0.33657 -0.33541 -0.32846 -0.31798 -0.31743 -0.30323 -0.29792 -0.29023 -0.26701 -0.26442 -0.26389 -0.25053 -0.24920 -0.12155 -0.11518 -0.07932 -0.04433 -0.02911 -0.02684 -0.02489 -0.02202 -0.02094 -0.00647 0.00368 0.00565 0.00670 0.00803 0.01548 0.01957 0.02413 0.02647 0.02782 0.03052 0.03677 0.04300 0.04396 0.04549 0.04674 0.04840 0.05175 0.05395 0.05770 0.05900 0.06208 0.06441 0.07048 0.07199 0.07810 0.08317 0.08454 0.08645 0.08861 0.09092 0.09295 0.09553 0.09652 0.09998 0.10150 0.10735 0.10856 0.11288 0.11328 0.11481 0.11698 0.12022 0.12184 0.12424 0.12608 0.12890 0.12925 0.13224 0.13387 0.14100 0.14115 0.14255 0.14412 0.14655 0.14700 0.14871 0.15032 0.15132 0.15346 0.15654 0.15688 0.15985 0.16053 0.16562 0.16637 0.16980 0.17044 0.17494 0.17618 0.18117 0.18281 0.18531 0.18591 0.18733 0.18870 0.19043 0.19077 0.19306 0.19545 0.19595 0.19683 0.19857 0.20067 0.20401 0.20547 0.20926 0.21005 0.21087 0.21172 0.21374 0.21677 0.21935 0.22119 0.22325 0.22424 0.22581 0.22693 0.22937 0.23233 0.23516 0.23649 0.23737 0.23953 0.24208 0.24317 0.24377 0.24552 0.25004 0.25067 0.25336 0.25400 0.25729 0.25834 0.25927 0.25951 0.26186 0.26373 0.26534 0.26773 0.27093 0.27419 0.27532 0.27634 0.28035 0.28243 0.28517 0.28712 0.28898 0.29127 0.29201 0.29506 0.29726 0.30088 0.30623 0.30693 0.30991 0.31304 0.31476 0.31692 0.31821 0.31951 0.32157 0.32860 0.33144 0.33251 0.33485 0.33709 0.33856 0.33982 0.34311 0.34928 0.35222 0.35582 0.35813 0.35848 0.36284 0.36413 0.36852 0.37012 0.37635 0.37686 0.38035 0.38373 0.39060 0.39291 0.39836 0.40006 0.40422 0.40883 0.41696 0.42018 0.42375 0.42679 0.43065 0.43581 0.44018 0.44248 0.44484 0.44944 0.45602 0.46072 0.46399 0.47177 0.47241 0.47924 0.48186 0.48600 0.48827 0.49663 0.50651 0.51081 0.51642 0.52067 0.52245 0.52524 0.52997 0.53722 0.54199 0.55021 0.55362 0.55573 0.55684 0.55828 0.56106 0.56935 0.57106 0.57628 0.57901 0.58326 0.58412 0.59065 0.59462 0.59973 0.60497 0.60885 0.61269 0.61575 0.62219 0.62449 0.62869 0.63262 0.63591 0.63982 0.64257 0.64467 0.64760 0.65018 0.65272 0.65350 0.65631 0.65716 0.66330 0.66644 0.66861 0.67179 0.68105 0.68276 0.68728 0.68853 0.69171 0.69428 0.69613 0.69967 0.70313 0.70459 0.70705 0.71322 0.71635 0.72096 0.72187 0.72904 0.73104 0.73562 0.74178 0.74476 0.74681 0.74959 0.75042 0.75350 0.75929 0.76358 0.76509 0.76810 0.77481 0.78223 0.78476 0.79001 0.79135 0.79723 0.80493 0.81238 0.82224 0.82421 0.82533 0.83185 0.83774 0.84992 0.85148 0.85871 0.86360 0.86577 0.86616 0.87435 0.87910 0.88036 0.88587 0.88903 0.89066 0.89895 0.90117 0.90646 0.90765 0.91231 0.91437 0.91700 0.92810 0.93403 0.94175 0.94715 0.95288 0.95764 0.95897 0.96482 0.96846 0.97242 0.98413 0.98924 0.99136 0.99324 0.99676 1.00194 1.00765 1.00946 1.01243 1.01511 1.01979 1.02659 1.03073 1.03177 1.04092 1.04338 1.05039 1.05546 1.05942 1.06364 1.06531 1.06856 1.07049 1.07626 1.07846 1.08328 1.08958 1.09004 1.10335 1.10649 1.11532 1.12032 1.12453 1.13277 1.14048 1.14496 1.15183 1.15546 1.16714 1.16907 1.17774 1.18489 1.19004 1.19907 1.21122 1.21733 1.21965 1.23005 1.24262 1.24544 1.27169 1.27537 1.28027 1.28666 1.30231 1.31054 1.31230 1.31802 1.32927 1.33695 1.34901 1.35446 1.35967 1.36180 1.36411 1.37907 1.38200 1.38962 1.39907 1.40172 1.41271 1.43328 1.43416 1.44782 1.46106 1.47027 1.47225 1.47705 1.48192 1.48878 1.49721 1.50435 1.51303 1.51963 1.52186 1.52389 1.52537 1.52919 1.53661 1.54077 1.54578 1.54683 1.55330 1.55408 1.55587 1.55962 1.56340 1.56853 1.57636 1.57800 1.58674 1.59303 1.59575 1.59797 1.60323 1.60734 1.61326 1.61517 1.62253 1.62607 1.63358 1.63815 1.64846 1.66302 1.67477 1.67933 1.68719 1.68881 1.69234 1.69536 1.70213 1.71072 1.71200 1.71761 1.72086 1.73113 1.74066 1.74665 1.74904 1.75616 1.76454 1.76792 1.77405 1.77955 1.78326 1.79133 1.79611 1.80046 1.80683 1.81332 1.82517 1.82863 1.83258 1.83370 1.84392 1.84800 1.85743 1.86217 1.87660 1.88297 1.88627 1.89585 1.89754 1.90414 1.90653 1.91466 1.91712 1.92697 1.92900 1.93161 1.93496 1.93812 1.94291 1.94458 1.95684 1.95945 1.96217 1.97191 1.97231 1.98244 1.98936 1.99851 2.00113 2.00477 2.01007 2.02079 2.02680 2.03804 2.04216 2.05230 2.05599 2.05926 2.06548 2.07899 2.08081 2.09677 2.10187 2.10253 2.10969 2.11213 2.11489 2.12176 2.14153 2.15339 2.16683 2.18430 2.18914 2.19906 2.21238 2.22510 2.23232 2.23716 2.25124 2.25900 2.26226 2.26836 2.27774 2.29202 2.30719 2.31020 2.31539 2.32047 2.32794 2.33614 2.34326 2.34980 2.37765 2.38546 2.39077 2.40369 2.41038 2.41299 2.42317 2.42583 2.43242 2.43392 2.44113 2.44734 2.46103 2.46346 2.46873 2.47099 2.49282 2.50097 2.52967 2.53816 2.53878 2.54079 2.56237 2.57560 2.57721 2.58093 2.58353 2.62087 2.62574 2.63141 2.63572 2.63710 2.64242 2.65572 2.66640 2.67644 2.68156 2.69432 2.69642 2.69954 2.70645 2.70786 2.71798 2.72962 2.73938 2.74768 2.75097 2.75611 2.75919 2.76209 2.76259 2.76593 2.76809 2.76899 2.77569 2.78430 2.78623 2.78693 2.79370 2.80481 2.80922 2.81526 2.81630 2.82004 2.82583 2.83040 2.83297 2.83849 2.84096 2.84383 2.84830 2.85239 2.86021 2.87100 2.87486 2.88737 2.89162 2.89988 2.90460 2.90946 2.91512 2.91899 2.92265 2.93558 2.93638 2.93950 2.94295 2.95006 2.95620 2.96030 2.97163 2.98630 2.99410 3.01495 3.01691 3.02053 3.05477 3.06674 3.09296 3.09497 3.09832 3.10445 3.12446 3.13196 3.14299 3.16987 3.18249 3.19576 3.19687 3.20229 3.21344 3.22761 3.23184 3.24382 3.24983 3.26360 3.27776 3.29294 3.30475 3.31374 3.32779 3.34716 3.34743 3.37166 3.38357 3.39729 3.40210 3.42299 3.44326 3.46011 3.46990 3.50207 3.50810 3.51857 3.54126 3.55241 3.56180 3.57229 3.58797 3.61189 3.64020 3.64565 3.65649 3.67070 3.68559 3.69414 3.72144 3.72809 3.76325 3.76984 3.78541 3.79079 3.79114 3.80877 3.81088 3.81695 3.82196 3.82493 3.82519 3.83765 3.92106 3.99361 4.01114 4.05175 4.07907 4.10937 4.15336 4.16319 4.17667 4.18482 4.20172 4.21211 4.25752 4.29871 4.31785 4.38181 4.40056 4.41983 4.52054 4.53231 4.57636 4.71062 4.73707 4.80932 4.83799 4.84832 4.85660 4.97377 4.97870 5.00172 5.00327 5.10146 5.10337 5.15676 5.16864 5.19732 5.45973 5.71839 5.73230 5.73335 6.23523 6.23794 23.54020 23.60524 23.64595 23.67064 23.86087 23.90803 23.91780 23.92221 23.92487 23.93663 23.94371 23.95039 23.95805 23.97534 23.98969 23.99377 24.02962 24.06198 24.06603 24.07108 24.08081 24.09110 24.09509 24.10148 24.15085 24.15818 24.17662 24.18054 35.38554 35.39400 49.88352 49.88482 49.97952 49.98077 49.99890 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 C C C C C H C C H H C C C C H C C H H C C C C H C H C H H O C H H C C C C H C H C H H C H H H C H H H N O O N O O 0.162613 1.032527 -0.525547 0.275575 -0.317498 0.154550 -0.520792 -0.150049 0.175401 0.172234 0.696658 -0.482208 0.265483 -0.231943 0.152361 -0.439353 -0.092559 0.176759 0.172935 0.698006 -0.061567 -0.656420 -0.627732 0.157309 -0.556669 0.140822 0.619782 0.129850 0.133399 0.148664 -0.651548 0.202754 0.165523 0.624358 -0.637446 0.184455 -0.765236 0.131940 -0.528578 0.147004 0.699745 0.131697 0.132027 -0.547854 0.151409 0.172130 0.144797 -0.471031 0.153093 0.146795 0.172615 -0.247648 -0.009762 -0.022387 -0.248280 -0.023752 -0.009414 0.00000 4.9162 7.0435 -1.7173 8.7595 -219.4586 -216.4711 -223.1244 -18.3696 -21.5281 15.4859 0.2261 3.2136 -3.4397 -18.3696 -21.5281 15.4859 170.1339 233.6825 -61.9323 26.0050 57.0876 51.8958 64.4060 163.1873 -86.4911 56.8726 -7158.2871 -11304.1251 -7187.1191 -317.8883 -553.9292 -304.1772 597.9965 -240.0726 496.2537 -3326.7265 -2396.8235 -3557.5357 -284.2085 -184.9806 -124.3903 GINC-KIMIK2186 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1566.1588076 RMSD=7.543e-09 Dipole=1.9341967,2.7711209,-0.6756428 Quadrupole=0.1681355,2.3892279,-2.5573634,-13.6573481,-16.0056182,11.5134113 PG=C01 [X(C28H22N2O5)] 0 0.671353 0.066336 -0.243539 0 -0.546594 -0.45073 -1.018988 0 -1.109245 0.082233 -2.170033 0 -1.079311 -1.599979 -0.406313 0 -2.225234 -0.546702 -2.725396 0 -0.686185 0.968379 -2.632801 0 -2.183917 -2.245213 -0.950661 0 -2.735173 -1.693762 -2.110142 0 -2.699921 -0.167431 -3.621291 0 -2.618901 -3.133351 -0.509293 0 0.7204 -0.922819 0.925337 0 1.599991 -0.926428 1.998691 0 -0.293113 -1.891554 0.80438 0 1.471689 -1.922402 2.968986 0 2.374456 -0.170403 2.080243 0 -0.428959 -2.896837 1.755102 0 0.468346 -2.885039 2.826 0 2.133757 -1.965272 3.824362 0 -1.192125 -3.662589 1.692657 0 1.934393 -0.009369 -1.104577 0 2.644549 1.140279 -1.454713 0 2.379001 -1.251398 -1.579455 0 3.781776 1.044216 -2.261769 0 2.310378 2.106859 -1.097126 0 3.510931 -1.337452 -2.382959 0 1.834547 -2.156237 -1.321499 0 4.236789 -0.189332 -2.737782 0 4.322553 1.950708 -2.523866 0 3.838107 -2.310357 -2.742577 0 0.528756 1.416552 0.176171 0 -0.592886 1.704207 1.025028 0 -1.50226 1.261763 0.594034 0 -0.443005 1.259951 2.017393 0 -0.727753 3.20055 1.117606 0 -0.736958 3.854447 2.351209 0 -0.858389 3.965941 -0.049792 0 -0.884803 5.242183 2.420003 0 -0.624862 3.278852 3.267199 0 -0.996888 5.34883 0.021362 0 -0.838643 3.468796 -1.016068 0 -1.017679 6.011899 1.259222 0 -0.888534 5.732537 3.390668 0 -1.091728 5.927341 -0.895026 0 -1.197624 7.510328 1.326703 0 -0.596011 8.0196 0.565267 0 -2.244545 7.790039 1.15001 0 -0.912157 7.905927 2.306695 0 5.479207 -0.295904 -3.589876 0 5.328407 -0.981761 -4.431351 0 5.774587 0.677926 -3.993097 0 6.324988 -0.683093 -3.006814 0 -3.907898 -2.349769 -2.707425 0 -4.394394 -1.853739 -3.725027 0 -4.344152 -3.363008 -2.158051 0 0.348441 -3.933339 3.850699 0 -0.529164 -4.785882 3.703636 0 1.130115 -3.905773 4.802657