Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 59 59 (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=methylbutanoate) nosymm scf=maxcyc=512 380.3090999999998 0 1 AuxInfo=1/0/N:44,48,8,17,5,14,7,16,3,12,37,39,23,25,35,36,21,22,31,41,27,34,20,4,13,2,11,1,30;52,56/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3;/rA:59nCC3C3C3C3HC3C3HHC3C3C3C3HC3C3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOHHH/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;;s52;s52;s52;s52;s56;s17;s8;/rC:-.202,-.8789,.0178;-.8713,-1.4968,-1.2102;-.4352,-1.475,-2.5282;-2.0698,-2.1384,-.8484;-1.2211,-2.1092,-3.5001;.4898,-.9715,-2.7951;-2.8457,-2.7775,-1.8151;-2.4109,-2.7557,-3.145;-.9024,-2.1008,-4.5387;-3.7697,-3.2812,-1.5441;-1.2015,-1.2326,1.1239;-1.1452,-.8982,2.4686;-2.2737,-1.9767,.6014;-2.183,-1.3242,3.3084;-.3109,-.3212,2.858;-3.3026,-2.4089,1.4381;-3.2473,-2.0759,2.7963;-2.16,-1.0729,4.3651;-4.1343,-2.9879,1.0455;1.1834,-1.4478,.3178;2.162,-.6579,.9328;1.4797,-2.7892,.0477;3.4102,-1.1958,1.2503;1.9483,.3811,1.1567;2.726,-3.3208,.3729;.7325,-3.4224,-.4213;3.718,-2.5333,.9735;4.1568,-.5616,1.7233;2.9334,-4.3654,.1516;-.0206,.5484,-.1017;-1.1998,1.3258,-.4045;-1.4822,1.1563,-1.4505;-2.0275,.9985,.2338;-.8581,2.7678,-.1483;-1.2417,3.3923,1.0429;-.1,3.4945,-1.0762;-.8871,4.7177,1.2975;-1.8176,2.8352,1.7786;.2573,4.8164,-.8154;.2339,3.0085,-1.9891;-.1348,5.4528,.3717;-1.1959,5.1871,2.2288;.8496,5.3651,-1.5443;.2226,6.8974,.6317;1.178,7.1635,.1667;-.5389,7.5718,.2178;.294,7.1066,1.7043;5.0825,-3.1022,1.2838;5.758,-2.9959,.4244;5.5492,-2.5867,2.1299;5.0272,-4.1698,1.5223;2.9442,1.59,-1.7983;3.5737,1.7668,-2.6762;2.7916,2.5516,-1.2839;3.4794,.9129,-1.1165;1.7188,1.0325,-2.2535;1.1686,.8619,-1.4612;-4.0419,-2.4033,3.4612;-3.005,-3.2464,-3.9111; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-149720.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 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 12 1 1 1 16 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 59 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= 850 RedAO= T EigKep= 1.02D-06 NBF= 850 NBsUse= 839 1.00D-06 EigRej= 8.91D-07 NBFU= 839 Grimme-D3 -0.0675148263 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 0 380.3090999999998 AuxInfo=1/0/N:44,48,8,17,5,14,7,16,3,12,37,39,23,25,35,36,21,22,31,41,27,34,20,4,13,2,11,1,30;52,56/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3;/rA:59nCC3C3C3C3HC3C3HHC3C3C3C3HC3C3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOHHH/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;;s52;s52;s52;s52;s56;s17;s8;/rC:-.202,-.8789,.0178;-.8713,-1.4968,-1.2102;-.4352,-1.475,-2.5282;-2.0698,-2.1384,-.8484;-1.2211,-2.1092,-3.5001;.4898,-.9715,-2.7951;-2.8457,-2.7775,-1.8151;-2.4109,-2.7557,-3.145;-.9024,-2.1008,-4.5387;-3.7697,-3.2812,-1.5441;-1.2015,-1.2325,1.1239;-1.1452,-.8982,2.4686;-2.2737,-1.9767,.6014;-2.183,-1.3242,3.3084;-.3109,-.3212,2.858;-3.3026,-2.4089,1.4381;-3.2473,-2.0759,2.7963;-2.16,-1.0729,4.3651;-4.1343,-2.9879,1.0455;1.1834,-1.4478,.3178;2.162,-.6579,.9328;1.4797,-2.7892,.0477;3.4102,-1.1958,1.2503;1.9483,.3811,1.1567;2.726,-3.3208,.3729;.7325,-3.4224,-.4213;3.718,-2.5333,.9735;4.1568,-.5616,1.7233;2.9334,-4.3654,.1516;-.0206,.5484,-.1017;-1.1998,1.3258,-.4045;-1.4822,1.1563,-1.4505;-2.0275,.9985,.2338;-.8581,2.7678,-.1483;-1.2417,3.3923,1.0429;-.1,3.4945,-1.0762;-.8871,4.7177,1.2975;-1.8176,2.8353,1.7786;.2573,4.8164,-.8154;.2339,3.0085,-1.9891;-.1348,5.4528,.3717;-1.1959,5.1871,2.2289;.8496,5.3651,-1.5443;.2226,6.8974,.6317;1.178,7.1635,.1667;-.5389,7.5718,.2178;.294,7.1066,1.7043;5.0825,-3.1022,1.2838;5.758,-2.9959,.4245;5.5492,-2.5867,2.1299;5.0272,-4.1698,1.5223;2.9442,1.59,-1.7983;3.5737,1.7668,-2.6762;2.7916,2.5516,-1.2839;3.4794,.9129,-1.1165;1.7189,1.0325,-2.2535;1.1687,.8619,-1.4612;-4.0419,-2.4033,3.4612;-3.005,-3.2464,-3.9111; 0.1669075 0.1137244 0.0969176 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= 848 852 852 852 852 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 1 1 -1272.05994797088 -1272.39910290087 -0.339154929991 -1272.76797758085 -0.368874679987 -1272.78861929626 -0.020641715409 -1272.80523236702 -0.016613070757 -1272.80624278139 -0.001010414368 -1272.80632232471 -0.000079543324 -1272.80632531122 -0.000002986508 -1272.80632552543 -0.000000214215 -1272.80632558047 -0.000000055039 -1272.80632558277 -0.000000002298 -1272.80632558317 -0.000000000403 -1272.80632558322 -0.000000000047 -1272.80632558307 0.000000000147 -1272.80632558 14 1.266887900394e+03 -8.939204259162e+03 3.409445735167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2621261 IEndB= 2621261 NGot= 5502926848 MDV= 5501345798 LenX= 5501345798 LenY= 5500568756 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. PT9161.500S 2024-05-23T11:03:04.000 -10.19336 -10.19296 -10.18982 -10.18932 -10.18848 -10.18707 -10.18670 -10.18662 -10.18610 -10.18591 -10.18585 -10.18521 -10.18489 -10.18476 -10.18331 -10.18224 -10.17999 -10.17839 -10.17674 -10.17671 -10.17660 -10.17593 -10.17566 -10.17544 -10.16923 -10.16830 -1.05603 -1.00906 -0.90052 -0.86751 -0.86394 -0.85784 -0.81631 -0.79372 -0.78398 -0.76748 -0.75644 -0.75101 -0.74992 -0.73021 -0.72749 -0.70205 -0.67430 -0.67008 -0.65824 -0.64093 -0.61604 -0.61312 -0.60115 -0.59697 -0.58744 -0.58024 -0.57262 -0.53393 -0.52659 -0.51343 -0.50573 -0.49784 -0.49706 -0.48495 -0.47815 -0.46556 -0.46191 -0.45780 -0.45526 -0.44736 -0.44323 -0.43866 -0.43573 -0.43416 -0.42918 -0.42448 -0.42358 -0.42273 -0.42140 -0.41932 -0.41854 -0.40476 -0.39285 -0.38766 -0.38716 -0.38191 -0.37561 -0.36699 -0.36189 -0.36016 -0.35767 -0.35368 -0.35218 -0.34519 -0.34357 -0.34253 -0.33871 -0.32149 -0.29832 -0.28760 -0.27242 -0.26969 -0.26537 -0.26037 -0.25856 -0.24883 -0.24433 -0.23027 -0.05555 -0.04488 -0.02239 -0.02137 -0.02033 -0.01831 -0.00747 -0.00114 0.00700 0.00890 0.01093 0.01714 0.02086 0.02221 0.02516 0.02680 0.02850 0.03440 0.03815 0.04126 0.04222 0.04666 0.04773 0.05145 0.05239 0.05434 0.05742 0.06140 0.06430 0.06738 0.07181 0.07424 0.07959 0.08004 0.08272 0.08817 0.08866 0.09055 0.09282 0.09474 0.09695 0.10144 0.10390 0.10937 0.10973 0.11194 0.11512 0.11763 0.12175 0.12236 0.12729 0.12768 0.12934 0.13200 0.13508 0.13813 0.13944 0.14030 0.14197 0.14396 0.14857 0.15217 0.15375 0.15621 0.15705 0.15879 0.16063 0.16216 0.16414 0.16754 0.16803 0.17161 0.17437 0.17596 0.17802 0.17887 0.18088 0.18333 0.18831 0.19104 0.19302 0.19367 0.19539 0.19762 0.20035 0.20181 0.20323 0.20361 0.20573 0.20731 0.20790 0.20996 0.21421 0.21469 0.21826 0.21936 0.21967 0.22213 0.22409 0.22921 0.22974 0.23304 0.23480 0.23650 0.23790 0.23928 0.24016 0.24196 0.24352 0.24615 0.24891 0.25241 0.25368 0.25423 0.25632 0.25772 0.25870 0.26225 0.26529 0.26738 0.26777 0.26908 0.27255 0.27474 0.27649 0.27831 0.28072 0.28167 0.28341 0.28632 0.29071 0.29310 0.29525 0.29629 0.29701 0.29917 0.30105 0.30543 0.30905 0.31080 0.31488 0.31606 0.32079 0.32246 0.32386 0.32765 0.32941 0.33303 0.33659 0.33992 0.34170 0.34736 0.34813 0.35225 0.35593 0.35782 0.36007 0.36381 0.36572 0.36858 0.36991 0.37431 0.37824 0.38106 0.38948 0.39619 0.40207 0.40322 0.40915 0.41301 0.41802 0.42379 0.43422 0.44300 0.44729 0.45059 0.45192 0.45675 0.46809 0.47062 0.47377 0.48659 0.49158 0.49648 0.49823 0.50597 0.51282 0.51762 0.52221 0.52757 0.52915 0.53276 0.53440 0.54253 0.54510 0.54760 0.55381 0.55910 0.56112 0.56206 0.56819 0.57050 0.57358 0.57776 0.58398 0.58536 0.58914 0.59260 0.59320 0.59799 0.60356 0.61016 0.61336 0.61684 0.62181 0.62260 0.62745 0.63215 0.63295 0.63672 0.64394 0.64827 0.65465 0.65572 0.65914 0.65950 0.66102 0.66821 0.67346 0.67430 0.67792 0.68082 0.68401 0.68846 0.69188 0.69290 0.69971 0.70054 0.70337 0.70896 0.71269 0.71373 0.71522 0.71889 0.72271 0.72319 0.72513 0.72585 0.72741 0.73173 0.73328 0.73598 0.74323 0.74747 0.75071 0.75190 0.75708 0.76294 0.76351 0.76794 0.77098 0.77164 0.77529 0.77733 0.78172 0.78567 0.79349 0.79755 0.80038 0.80680 0.80931 0.81896 0.82267 0.82335 0.82623 0.83619 0.83779 0.84456 0.84594 0.85419 0.85647 0.86094 0.87150 0.87706 0.88118 0.88775 0.89047 0.89071 0.89749 0.90709 0.91072 0.91519 0.92121 0.92447 0.92867 0.93517 0.94257 0.95054 0.95402 0.95746 0.96635 0.97381 0.98033 0.98399 0.98727 0.99354 0.99568 0.99957 1.00501 1.00791 1.01626 1.02596 1.02920 1.03105 1.03542 1.03785 1.04692 1.05506 1.05781 1.06128 1.06615 1.07304 1.07380 1.07915 1.08632 1.08873 1.09332 1.09588 1.10010 1.10462 1.10872 1.11594 1.12704 1.13380 1.14056 1.14253 1.15407 1.15818 1.16828 1.17603 1.19423 1.19941 1.21029 1.21901 1.22651 1.23346 1.24527 1.27194 1.28416 1.28904 1.30805 1.31039 1.33134 1.33937 1.34164 1.34616 1.35732 1.36148 1.36930 1.37739 1.37849 1.38097 1.39002 1.41707 1.43112 1.44004 1.45458 1.45705 1.46873 1.47568 1.48266 1.48651 1.48730 1.49528 1.49930 1.50609 1.50929 1.51682 1.52236 1.52355 1.52725 1.53538 1.53630 1.53909 1.54062 1.54365 1.55131 1.55737 1.56082 1.56521 1.56702 1.56858 1.57134 1.57631 1.58091 1.59400 1.59720 1.60014 1.60237 1.60411 1.60912 1.61599 1.61796 1.62297 1.62610 1.63450 1.64118 1.64526 1.65387 1.65930 1.66121 1.66784 1.67380 1.69018 1.69258 1.69619 1.69964 1.70532 1.71382 1.71476 1.71852 1.72987 1.73051 1.73584 1.73918 1.74140 1.74639 1.74716 1.75633 1.75905 1.76164 1.77890 1.78143 1.79037 1.79493 1.79841 1.80682 1.80938 1.82238 1.82993 1.83337 1.84160 1.84645 1.85653 1.85739 1.86436 1.87480 1.88086 1.88350 1.89245 1.89748 1.90055 1.91006 1.91780 1.91966 1.92538 1.92835 1.93727 1.93794 1.94392 1.95143 1.95300 1.95936 1.96368 1.96674 1.97406 1.97930 1.98105 1.98987 1.99686 2.00015 2.01011 2.01283 2.01390 2.02231 2.02510 2.03009 2.04357 2.04837 2.05610 2.06228 2.07123 2.08173 2.09038 2.09279 2.09652 2.10536 2.11772 2.12460 2.12862 2.13670 2.14594 2.15111 2.16195 2.17557 2.18467 2.19174 2.20138 2.21291 2.21624 2.23372 2.24051 2.25914 2.26940 2.27529 2.28987 2.29825 2.32019 2.32267 2.32597 2.33254 2.34426 2.35910 2.36551 2.37671 2.38713 2.39083 2.39759 2.41035 2.41616 2.42129 2.42314 2.42705 2.43575 2.43693 2.44008 2.44547 2.45047 2.46347 2.47220 2.47563 2.48825 2.49605 2.51296 2.53549 2.54218 2.55176 2.55885 2.56006 2.56543 2.57469 2.58708 2.59080 2.59888 2.60303 2.61024 2.61360 2.61667 2.63763 2.64896 2.65485 2.66807 2.67362 2.69244 2.69907 2.70849 2.71334 2.71541 2.72160 2.72810 2.73921 2.74163 2.74534 2.74941 2.75393 2.75524 2.75764 2.76892 2.77103 2.77201 2.77817 2.78424 2.78505 2.79140 2.79987 2.80089 2.80737 2.81978 2.82263 2.82613 2.82975 2.84006 2.84512 2.84781 2.85299 2.85995 2.86329 2.86690 2.87873 2.88265 2.88603 2.88907 2.89387 2.89673 2.90839 2.90869 2.92595 2.93325 2.93855 2.94254 2.94737 2.95117 2.95688 2.96250 2.97139 2.98570 2.99976 3.01211 3.02142 3.02283 3.03613 3.05479 3.07137 3.07414 3.10257 3.10939 3.11830 3.13023 3.13498 3.15965 3.18014 3.19064 3.19437 3.20101 3.21494 3.21979 3.22837 3.23879 3.25973 3.26511 3.26918 3.28050 3.29998 3.32767 3.33425 3.37171 3.39227 3.40417 3.42063 3.43443 3.43553 3.45438 3.46272 3.51725 3.52789 3.54046 3.55066 3.56175 3.58391 3.59511 3.60753 3.61444 3.64878 3.66106 3.67788 3.73035 3.73722 3.74665 3.79777 3.79919 3.80168 3.80804 3.81924 3.82210 3.83068 3.85139 3.91484 3.97015 4.00127 4.01705 4.02660 4.02972 4.05824 4.09054 4.10469 4.11783 4.15867 4.16818 4.18020 4.18315 4.20191 4.23808 4.24447 4.30004 4.32132 4.38647 4.41376 4.45590 4.61462 4.83323 4.84757 4.85971 4.86637 5.13196 5.28364 5.42556 5.49882 5.69446 5.75947 23.57800 23.62297 23.65551 23.73720 23.87381 23.91688 23.92716 23.92938 23.93184 23.95400 23.95997 23.97555 23.98385 23.99406 23.99773 24.00662 24.00713 24.07063 24.07184 24.07357 24.08595 24.09379 24.09759 24.10352 24.11557 24.17735 24.17973 24.18041 24.18963 49.95559 50.01600 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 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 C H H H O H H H 1.009274 0.513937 -0.255072 0.122642 -0.518785 0.176832 -0.096949 -0.338463 0.142757 0.134577 0.497709 -0.324243 0.214141 -0.595348 0.144458 -0.184555 -0.425005 0.142656 0.135181 0.739410 -0.455953 -0.702215 -0.413239 0.154572 -0.711618 0.147830 0.485938 0.127330 0.131384 -0.017622 -0.619818 0.193047 0.175313 0.677928 -0.128405 -0.410881 -0.747345 0.135648 -0.669370 0.169619 0.792121 0.133661 0.134065 -0.546315 0.148349 0.173832 0.147032 -0.517946 0.173267 0.148508 0.148286 -0.363113 0.143986 0.143071 0.151937 -0.420739 0.364018 0.144524 0.144158 0.00000 -0.7229 -0.0559 2.1882 2.3052 -168.1717 -167.8899 -179.5136 6.6143 1.2420 6.5778 3.6867 3.9685 -7.6552 6.6143 1.2420 6.5778 35.0988 89.3798 7.9702 17.1521 -53.5690 19.0660 -27.1854 -1.7390 -2.5045 -17.5136 -5172.1429 -8739.0129 -3121.9789 134.6038 13.3942 89.3247 71.1993 -39.9887 75.0845 -2319.9952 -1393.6626 -2085.1282 -46.4164 -22.5486 89.6292 GINC-KIMIK2188 EGARCIAP 2024-05-23T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1272.8063256 RMSD=6.107e-09 Dipole=-0.2844211,-0.0219982,0.8608994 Quadrupole=2.7409611,2.9504639,-5.691425,4.917542,0.9233934,4.8904272 PG=C01 [X(C29H28O2)] 0 -0.201968 -0.878861 0.017808 0 -0.871329 -1.496787 -1.210158 0 -0.435222 -1.474992 -2.528161 0 -2.069795 -2.138358 -0.84839 0 -1.221119 -2.109156 -3.500141 0 0.489774 -0.971543 -2.795074 0 -2.845709 -2.777498 -1.815101 0 -2.410912 -2.755668 -3.144993 0 -0.902356 -2.100836 -4.538723 0 -3.769683 -3.281222 -1.54412 0 -1.201536 -1.232546 1.123933 0 -1.145194 -0.898197 2.468554 0 -2.273712 -1.976705 0.601444 0 -2.182978 -1.324234 3.30842 0 -0.310928 -0.321158 2.858029 0 -3.30263 -2.408936 1.43806 0 -3.247336 -2.075859 2.796269 0 -2.159958 -1.072887 4.365094 0 -4.134315 -2.987923 1.04552 0 1.183383 -1.447752 0.317839 0 2.161954 -0.657861 0.932812 0 1.479679 -2.789193 0.047707 0 3.410217 -1.195782 1.250281 0 1.948285 0.381143 1.156692 0 2.725999 -3.320774 0.372866 0 0.732477 -3.42238 -0.421297 0 3.718027 -2.533307 0.97353 0 4.156839 -0.561564 1.723304 0 2.933399 -4.365355 0.151609 0 -0.020615 0.548377 -0.101743 0 -1.199804 1.325781 -0.404506 0 -1.482213 1.156316 -1.450481 0 -2.027487 0.998494 0.233831 0 -0.858061 2.767795 -0.148326 0 -1.241672 3.392322 1.042888 0 -0.100028 3.494451 -1.076219 0 -0.887111 4.717661 1.29749 0 -1.81765 2.835254 1.778636 0 0.2573 4.816413 -0.815354 0 0.233866 3.008524 -1.989142 0 -0.134832 5.452821 0.371724 0 -1.195901 5.187102 2.228854 0 0.849616 5.365101 -1.544325 0 0.222639 6.897438 0.631657 0 1.177968 7.163538 0.16669 0 -0.538919 7.571769 0.217805 0 0.293959 7.10657 1.704294 0 5.082476 -3.102174 1.283757 0 5.757975 -2.995896 0.424452 0 5.549242 -2.586699 2.129892 0 5.027159 -4.169794 1.522289 0 2.944192 1.589998 -1.798294 0 3.573694 1.766791 -2.676216 0 2.791575 2.551571 -1.2839 0 3.47945 0.912931 -1.116461 0 1.718852 1.032473 -2.25351 0 1.168655 0.861921 -1.46122 0 -4.041908 -2.403286 3.461167 0 -3.005039 -3.246416 -3.91114