Gaussian 09 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (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=512 396.3117999999998 1 1 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:-.17,.003,1.1707;-.1906,-1.2388,.4563;.3529,-1.3709,-.8544;-.751,-2.4179,1.0251;.3366,-2.5631,-1.5369;.8578,-.5224,-1.3035;-.7943,-3.6105,.3431;-1.2193,-2.3612,2.0017;-.2443,-3.7377,-.9686;.8282,-2.6066,-2.5001;-1.3022,-4.4458,.8068;-.1226,-.015,2.6372;-.8855,.896,3.3998;.6825,-.9468,3.327;-.8499,.8641,4.7879;-1.535,1.6018,2.8921;.7281,-.9555,4.7156;1.2951,-1.6421,2.7622;-.0377,-.0546,5.4724;-1.4657,1.5579,5.3541;1.3696,-1.6699,5.2245;-.1971,1.2626,.4868;.3971,2.4303,1.0464;-.8356,1.4262,-.775;.3873,3.6399,.3952;.9255,2.3528,1.9904;-.8729,2.6373,-1.4252;-1.375,.5892,-1.2055;-.245,3.7957,-.8756;-1.4423,2.7078,-2.3426;-.6896,-6.1867,-1.0207;-.1457,-5.0364,-3.0983;.198,-7.3389,-1.5025;-1.7375,-6.3836,-1.2864;-.6086,-6.1286,.0641;.7293,-6.2275,-3.4847;-1.1561,-5.1848,-3.5051;.2599,-4.1254,-3.5328;-.1986,-8.2866,-1.1286;1.218,-7.2013,-1.1093;.7216,-6.3576,-4.5701;1.7653,-6.0518,-3.1536;-.2518,-4.9268,-1.6357;.2248,-7.4307,-2.9195;-.241,4.989,-1.5372;-.77,5.1419,-2.8988;-.0669,6.2841,-.8613;.0722,6.1567,-3.6779;-1.8162,5.4761,-2.8553;-.7276,4.1913,-3.4297;.7541,7.2375,-1.7271;-1.0614,6.7195,-.6879;.4182,6.1603,.1044;-.3923,6.3475,-4.6491;1.0803,5.7434,-3.842;.1557,7.4047,-3.0057;.7888,8.225,-1.2596;1.7825,6.8559,-1.8306;.9122,4.4688,.852;.0291,-.0535,6.9781;.7834,.6635,7.3284;-.9282,.2403,7.4205;.3061,-1.0373,7.3692; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-74354.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 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= 1.02D-06 NBF= 890 NBsUse= 881 1.00D-06 EigRej= 8.96D-07 NBFU= 881 Grimme-D3 -0.0654371625 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 0 396.3117999999998 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:-.17,.003,1.1707;-.1906,-1.2388,.4563;.3529,-1.3709,-.8544;-.751,-2.4179,1.0251;.3366,-2.5631,-1.5369;.8578,-.5224,-1.3035;-.7943,-3.6105,.3431;-1.2193,-2.3612,2.0017;-.2443,-3.7377,-.9686;.8282,-2.6066,-2.5001;-1.3022,-4.4458,.8068;-.1226,-.015,2.6372;-.8855,.896,3.3998;.6825,-.9468,3.327;-.8499,.8641,4.7879;-1.535,1.6018,2.8921;.7281,-.9555,4.7156;1.2951,-1.6421,2.7622;-.0377,-.0546,5.4724;-1.4657,1.5579,5.3541;1.3696,-1.6699,5.2245;-.1971,1.2626,.4868;.3971,2.4303,1.0464;-.8355,1.4262,-.775;.3873,3.6399,.3953;.9255,2.3528,1.9903;-.8729,2.6373,-1.4252;-1.375,.5892,-1.2055;-.245,3.7957,-.8756;-1.4423,2.7078,-2.3426;-.6896,-6.1867,-1.0207;-.1457,-5.0364,-3.0983;.198,-7.3389,-1.5025;-1.7375,-6.3836,-1.2864;-.6086,-6.1286,.0641;.7293,-6.2275,-3.4847;-1.1561,-5.1848,-3.5051;.2599,-4.1254,-3.5328;-.1986,-8.2866,-1.1286;1.218,-7.2013,-1.1093;.7216,-6.3576,-4.57;1.7653,-6.0518,-3.1536;-.2518,-4.9268,-1.6357;.2248,-7.4307,-2.9195;-.241,4.989,-1.5372;-.77,5.1419,-2.8988;-.0669,6.2841,-.8613;.0721,6.1567,-3.6779;-1.8162,5.4761,-2.8553;-.7276,4.1913,-3.4297;.7541,7.2375,-1.7271;-1.0614,6.7195,-.6879;.4182,6.1603,.1044;-.3923,6.3475,-4.6491;1.0803,5.7434,-3.842;.1557,7.4047,-3.0057;.7888,8.225,-1.2596;1.7825,6.8559,-1.8306;.9121,4.4688,.852;.0291,-.0535,6.9781;.7834,.6635,7.3284;-.9282,.2403,7.4205;.3061,-1.0373,7.3692; 0.1459990 0.0620730 0.0446103 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= 863 866 867 868 871 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1345.18952671035 -1345.47613719483 -0.286610484483 -1345.76301823112 -0.286881036290 -1345.60105598670 0.161962244420 -1345.81259471606 -0.211538729359 -1345.82416542685 -0.011570710793 -1345.82477578956 -0.000610362709 -1345.82478922118 -0.000013431621 -1345.82479110079 -0.000001879611 -1345.82479119413 -0.000000093342 -1345.82479120946 -0.000000015330 -1345.82479121086 -0.000000001398 -1345.82479121093 -0.000000000069 -1345.82479121129 -0.000000000363 -1345.82479121095 0.000000000342 -1345.82479121118 -0.000000000227 -1345.82479121102 0.000000000156 -1345.82479121087 0.000000000155 -1345.82479121109 -0.000000000225 -1345.82479121 19 1.339584507524e+03 -9.014138233311e+03 3.373513613382e+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. PT9078.300S 2024-04-22T14:58:36.000 -10.27099 -10.25545 -10.24392 -10.24390 -10.24358 -10.24328 -10.23616 -10.23562 -10.23553 -10.23530 -10.22101 -10.22083 -10.22079 -10.21983 -10.21945 -10.21939 -10.21896 -10.21839 -10.21128 -10.21120 -10.20961 -10.20904 -10.20889 -10.20884 -10.20213 -10.20205 -10.18693 -1.07242 -1.07239 -0.99597 -0.99534 -0.91678 -0.88996 -0.88803 -0.84567 -0.81141 -0.81106 -0.80294 -0.79937 -0.78908 -0.78752 -0.77952 -0.76078 -0.72779 -0.71892 -0.69786 -0.69728 -0.68079 -0.65432 -0.64672 -0.63985 -0.63414 -0.63030 -0.60883 -0.60312 -0.59527 -0.57792 -0.57469 -0.54734 -0.54125 -0.51950 -0.51851 -0.50842 -0.50838 -0.50644 -0.50584 -0.49796 -0.49484 -0.49268 -0.48941 -0.48030 -0.47840 -0.47063 -0.47018 -0.46574 -0.46514 -0.46396 -0.45785 -0.45295 -0.45000 -0.44274 -0.42740 -0.42732 -0.42475 -0.41613 -0.41200 -0.41151 -0.40665 -0.40411 -0.40267 -0.39094 -0.39068 -0.38936 -0.38121 -0.37289 -0.36871 -0.36699 -0.35759 -0.34827 -0.34479 -0.33634 -0.30306 -0.30086 -0.29649 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0.23024 0.23268 0.23407 0.23558 0.23708 0.24010 0.24133 0.24235 0.24442 0.24715 0.24819 0.24893 0.25236 0.25323 0.25628 0.25765 0.26136 0.26210 0.26359 0.26619 0.26771 0.27225 0.27366 0.27693 0.27868 0.27969 0.28282 0.28598 0.28721 0.29067 0.29550 0.29702 0.29754 0.30063 0.30197 0.30482 0.30631 0.30989 0.31363 0.31509 0.31718 0.31910 0.32198 0.32336 0.32491 0.32925 0.33102 0.33233 0.33449 0.33706 0.33813 0.34052 0.34310 0.34393 0.34659 0.34892 0.35285 0.35377 0.35828 0.36298 0.36409 0.37216 0.38020 0.38653 0.38768 0.39769 0.40118 0.40369 0.41439 0.41549 0.42457 0.43239 0.43342 0.45075 0.45687 0.45867 0.46779 0.47670 0.47989 0.48048 0.48612 0.48740 0.49251 0.49498 0.50014 0.50251 0.50639 0.50816 0.51147 0.51556 0.51906 0.52050 0.52202 0.53378 0.53764 0.53975 0.54300 0.54959 0.55676 0.55979 0.56543 0.56764 0.56816 0.57289 0.57734 0.58053 0.58214 0.58706 0.59094 0.59391 0.60098 0.60694 0.60965 0.61096 0.61536 0.62039 0.62366 0.62522 0.62859 0.63140 0.63469 0.63646 0.63940 0.64155 0.64456 0.64889 0.65410 0.65650 0.66140 0.66470 0.66649 0.66917 0.67318 0.67456 0.67505 0.67860 0.68550 0.68741 0.68902 0.69156 0.69240 0.69505 0.69647 0.69866 0.70189 0.70489 0.70921 0.71073 0.71237 0.71673 0.71912 0.72174 0.72433 0.72778 0.72982 0.73265 0.73618 0.73855 0.74042 0.74237 0.74720 0.74913 0.75207 0.75640 0.76050 0.76395 0.76838 0.77167 0.77680 0.78196 0.78378 0.79293 0.79404 0.81231 0.81490 0.82016 0.83409 0.83746 0.84398 0.85437 0.85610 0.86055 0.86672 0.86916 0.87602 0.87980 0.88341 0.89146 0.89531 0.89737 0.90304 0.90458 0.90685 0.90994 0.91648 0.92242 0.92544 0.92786 0.93635 0.94300 0.95279 0.95846 0.96700 0.97356 0.97867 0.98354 0.98923 0.98969 0.99248 1.00119 1.00778 1.01219 1.01427 1.01464 1.01674 1.02503 1.02630 1.03956 1.04460 1.04767 1.04962 1.06782 1.06832 1.07412 1.08856 1.09257 1.09804 1.10098 1.10517 1.10994 1.12071 1.12397 1.12710 1.13270 1.14770 1.16147 1.16977 1.17426 1.18264 1.18912 1.19702 1.20422 1.21267 1.22409 1.22773 1.26032 1.26353 1.27342 1.29133 1.30127 1.31041 1.31343 1.31764 1.31942 1.32851 1.33059 1.34270 1.34704 1.35289 1.35627 1.36546 1.37361 1.38147 1.39769 1.41702 1.42737 1.43124 1.43445 1.44754 1.45421 1.46205 1.46728 1.47622 1.48511 1.49090 1.49400 1.49613 1.49836 1.50433 1.50485 1.50876 1.51341 1.51752 1.52615 1.52760 1.53566 1.53674 1.53854 1.54326 1.54648 1.54904 1.55497 1.55855 1.56107 1.56717 1.56754 1.57020 1.57184 1.57690 1.57898 1.58288 1.58658 1.59121 1.59730 1.59936 1.60644 1.60980 1.61191 1.61350 1.61603 1.62172 1.62553 1.63525 1.64022 1.64673 1.64982 1.65485 1.65807 1.67160 1.67750 1.68319 1.68488 1.69211 1.69250 1.69479 1.70219 1.70735 1.70810 1.71532 1.71829 1.72543 1.72959 1.73191 1.74053 1.74889 1.76278 1.76392 1.76535 1.77591 1.78368 1.79145 1.79376 1.79551 1.80194 1.80450 1.81159 1.81717 1.82361 1.83089 1.83682 1.84485 1.85662 1.86023 1.86574 1.87388 1.87703 1.88320 1.88641 1.89296 1.89776 1.90205 1.90588 1.90691 1.91072 1.91249 1.93170 1.93212 1.93754 1.94659 1.96058 1.96669 1.97104 1.97538 1.98339 1.98774 1.99082 1.99898 2.00470 2.01362 2.02208 2.02608 2.03382 2.03785 2.04279 2.04829 2.05711 2.06004 2.06263 2.06406 2.06908 2.07233 2.08546 2.08846 2.08988 2.10333 2.10984 2.11856 2.12368 2.13241 2.14570 2.15811 2.17114 2.18576 2.19356 2.19712 2.20104 2.20545 2.21054 2.21289 2.21583 2.24386 2.25249 2.26165 2.27021 2.27320 2.28341 2.28694 2.29149 2.29944 2.30721 2.32093 2.33480 2.35673 2.36559 2.37026 2.37186 2.39785 2.39990 2.40558 2.40830 2.41161 2.42084 2.42145 2.42996 2.43079 2.43573 2.43931 2.44492 2.47154 2.47877 2.48863 2.49003 2.49555 2.50425 2.51103 2.51725 2.53515 2.54271 2.54458 2.55670 2.56411 2.57491 2.57839 2.58077 2.59085 2.59480 2.59722 2.59971 2.62198 2.62499 2.62885 2.65391 2.65394 2.67134 2.67332 2.67817 2.68003 2.68785 2.69779 2.70038 2.70266 2.70330 2.70600 2.70961 2.72111 2.72994 2.73274 2.73784 2.74426 2.75205 2.75745 2.76455 2.77297 2.77674 2.78695 2.79189 2.79379 2.80049 2.80947 2.81745 2.81980 2.82329 2.83583 2.83759 2.84470 2.84785 2.85655 2.85836 2.86669 2.87673 2.88152 2.88744 2.89834 2.90450 2.90900 2.91160 2.91554 2.91772 2.92151 2.92564 2.92765 2.93169 2.93716 2.93915 2.94149 2.95066 2.95683 2.96092 2.96792 2.97932 2.98295 2.99829 3.00028 3.00608 3.01698 3.04248 3.05644 3.07124 3.08221 3.08589 3.10602 3.14836 3.14858 3.16365 3.16390 3.18123 3.18860 3.19555 3.19960 3.20814 3.22756 3.24403 3.24856 3.30854 3.31308 3.31977 3.32363 3.35513 3.36088 3.36729 3.39350 3.39514 3.42132 3.46484 3.50144 3.51149 3.51488 3.52246 3.52386 3.53999 3.54051 3.56079 3.59628 3.59905 3.62827 3.65805 3.68227 3.70747 3.70923 3.76246 3.76324 3.77400 3.77523 3.78264 3.80613 3.80683 3.80715 3.82044 3.82133 3.90498 3.95020 3.95206 3.96802 3.97758 3.98577 4.00021 4.00670 4.04575 4.04635 4.05949 4.06157 4.12251 4.12719 4.13574 4.13945 4.14737 4.15192 4.16620 4.18120 4.27490 4.27561 4.29339 4.49147 4.52627 4.78980 4.80787 4.81897 4.82097 4.82341 5.07359 5.08430 5.08489 5.08822 5.37478 5.37597 5.63981 5.64039 23.52764 23.67695 23.68715 23.79432 23.79500 23.84489 23.85159 23.87233 23.87713 23.87828 23.87992 23.88280 23.90595 23.90812 23.90875 23.91770 23.92344 23.92620 23.94178 23.97507 23.97862 24.01535 24.07879 24.10604 24.10707 24.14959 24.15833 24.16125 35.55755 35.55858 49.89751 49.89816 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 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 0.863824 0.749404 -0.648406 -0.511206 -0.133734 0.174342 -0.059580 0.171050 -0.387771 0.138557 0.146451 0.645633 -0.218627 -0.226829 -0.817455 0.159416 -0.889678 0.159191 0.736348 0.146583 0.146006 0.909752 -0.582302 -0.616072 -0.044659 0.170254 -0.284482 0.175048 -0.369351 0.146033 -0.099644 -0.166329 -0.323403 0.187154 0.169326 -0.243992 0.185904 0.171232 0.183114 0.154858 0.179715 0.152176 0.189481 -0.197673 0.182255 -0.081025 -0.159751 -0.343894 0.187384 0.168961 -0.248131 0.185632 0.171839 0.183011 0.154735 -0.196749 0.179970 0.152137 0.138906 -0.564169 0.185457 0.157677 0.156099 1.00000 -0.4913 -0.0388 0.8162 0.9535 -184.4110 -116.5101 -134.6770 1.4304 0.8193 0.2920 -39.2116 28.6893 10.5223 1.4304 0.8193 0.2920 54.4871 -5.2276 98.6633 20.4394 1.5896 -17.0426 17.8104 0.5921 62.2582 12.1574 -643.8543 -20339.7890 -7419.4331 2.7161 41.7836 319.0986 15.6465 52.3994 39.1615 -3414.7122 -1582.7044 -5121.4927 6.2075 14.5844 -150.7349 GINC-KIMIK2211 EGARCIAP 2024-04-22T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-1345.8247912 RMSD=3.581e-09 Dipole=-0.0177997,-0.0173414,0.3246339 Quadrupole=-29.1528668,21.3297773,7.8230896,1.0634305,0.6091413,0.2170949 PG=C01 [X(C28H31N2O2)] 0 -0.170025 0.00303 1.170735 0 -0.190594 -1.238811 0.456262 0 0.352917 -1.370911 -0.854365 0 -0.750987 -2.417926 1.025099 0 0.336589 -2.563062 -1.536915 0 0.857806 -0.522377 -1.303545 0 -0.794318 -3.610461 0.343085 0 -1.219284 -2.361228 2.001669 0 -0.244282 -3.737739 -0.96859 0 0.828224 -2.606631 -2.50006 0 -1.302164 -4.445803 0.806812 0 -0.122575 -0.014997 2.637238 0 -0.885507 0.895966 3.399811 0 0.682474 -0.946819 3.327045 0 -0.849892 0.864123 4.787862 0 -1.535013 1.601801 2.892104 0 0.728055 -0.955483 4.71564 0 1.295085 -1.642063 2.762192 0 -0.037715 -0.054594 5.472371 0 -1.465686 1.557862 5.354081 0 1.369637 -1.669944 5.224476 0 -0.19712 1.262594 0.486756 0 0.397128 2.430317 1.046398 0 -0.835545 1.426174 -0.775028 0 0.387336 3.639925 0.395253 0 0.925505 2.352767 1.990348 0 -0.872878 2.637262 -1.425208 0 -1.37496 0.589167 -1.205463 0 -0.245026 3.795716 -0.875644 0 -1.442257 2.70783 -2.342568 0 -0.689571 -6.186656 -1.0207 0 -0.145671 -5.036382 -3.098315 0 0.197964 -7.338938 -1.502491 0 -1.737516 -6.383642 -1.286375 0 -0.608573 -6.128643 0.064144 0 0.729296 -6.227541 -3.484659 0 -1.156134 -5.184814 -3.505079 0 0.259876 -4.125378 -3.532796 0 -0.198567 -8.286636 -1.128575 0 1.218027 -7.201331 -1.109317 0 0.721641 -6.357604 -4.570048 0 1.765331 -6.051796 -3.153625 0 -0.251804 -4.926763 -1.635719 0 0.224807 -7.430696 -2.91947 0 -0.241045 4.989043 -1.537186 0 -0.770031 5.141878 -2.898803 0 -0.066879 6.284103 -0.861266 0 0.072149 6.15675 -3.677944 0 -1.816178 5.476139 -2.855307 0 -0.7276 4.19128 -3.429739 0 0.754063 7.237489 -1.727126 0 -1.061377 6.71948 -0.687908 0 0.418229 6.160267 0.104385 0 -0.392262 6.347454 -4.649069 0 1.080308 5.743421 -3.842027 0 0.155699 7.404727 -3.005659 0 0.788825 8.225042 -1.259631 0 1.782475 6.855917 -1.83056 0 0.912145 4.468815 0.851993 0 0.02909 -0.053472 6.978076 0 0.783373 0.663534 7.328362 0 -0.928163 0.24031 7.420472 0 0.306134 -1.037326 7.369165