Gaussian 09 13-May-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 62 62 (5D, 7F) Aug-CC-pVTZ RB3LYP Aug-CC-pVTZ SP #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=(xqc,conver=5) scrf=(smd,solvent=n,n-dimethylformamide) nosymm Int=Grid=UltraFine Guess=Read 443.2923095999998 0 1 AuxInfo=1/0/N:5,26,25,27,24,28,45,47,49,44,46,50,7,1,23,2,3,48,43,6,4;16,22,17,21,9,19,15,18,11,12,13,14,20/E:(3,4)(5,6)(7,8,9)(10,11,12);(1,2)(3,4)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1;1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,13.1/rA:62nCC3C3OCO1C3HC3HCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHN4CCCCNCCHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s2;s7;;s9;s9;s11;s11;s11;s9;s15;s16;s17;s18;s19;s18;s15s21;s7;s23;s24;s25;s26;s23s27;s1;s1;s5;s5;s5;s16;s17;s21;s22;s24;s25;s26;s27;s28;s1;s43;s44;s43;s46;s45s47;s48;s43s49;s44;s44;s45;s45;s46;s46;s47;s47;s49;s49;s50;s50;/rC:2.9952,-1.7558,1.6863;3.281,-.4451,1.0403;4.6389,.0621,1.0193;5.5034,-.6891,1.7773;6.8929,-.3532,1.6777;5.0497,1.0469,.3974;2.2846,.4389,.572;2.7058,1.2878,.0434;1.4629,1.786,2.1149;.6207,1.1859,2.4424;2.4606,1.8572,3.1907;3.7209,2.215,2.8083;2.1564,2.7671,4.2107;2.5854,.6591,3.8392;1.1086,2.9561,1.3478;-.185,3.0238,.7617;-.5569,4.0648,-.0698;.3565,5.103,-.3557;-.018,6.1778,-1.208;-.325,7.0591,-1.9105;1.6462,5.0591,.2156;2.0127,4.0087,1.0411;.965,.0319,.0158;-.0184,-.6765,.7263;-1.2236,-1.0333,.1216;-1.478,-.6864,-1.2101;-.5175,.0333,-1.9243;.6859,.3943,-1.3124;3.655,-1.957,2.5299;1.966,-1.8305,2.028;7.2413,-.4329,.6435;7.4164,-1.0784,2.3029;7.0813,.6594,2.0444;-.8982,2.2341,.9745;-1.5524,4.0894,-.5015;2.3551,5.8525,.0011;3.0155,3.9975,1.4515;.1414,-.9335,1.7671;-1.9692,-1.5774,.6946;-2.4178,-.9633,-1.6788;-.7063,.3248,-2.9537;1.4244,.9624,-1.8714;3.1714,-3.0139,.7831;4.5953,-3.1594,.3002;4.7327,-4.5074,-.4557;2.2612,-2.9627,-.4191;2.5169,-4.2146,-1.2974;3.4258,-5.1569,-.6287;2.8802,-5.4884,.6955;2.817,-4.2322,1.6034;5.2375,-3.1044,1.1767;4.795,-2.303,-.3428;5.3833,-5.1869,.1003;5.1745,-4.3366,-1.4404;2.4797,-2.0342,-.9434;1.2428,-2.9247,-.0358;2.9656,-3.9246,-2.2506;1.5703,-4.7206,-1.5023;3.5136,-6.2488,1.1583;1.8805,-5.9079,.5594;3.5354,-4.2733,2.4237;1.8183,-4.0642,2.0085; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3378878.1.iqtc04.q/Gau-16068.inp" -scrdir="/scratch/3378878.1.iqtc04.q/" oldchk=carbanion_gamma_elimination_step3_TS_SP_dmf.chk nprocshared=12 mem=30GB #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=(xqc,conver=5) scrf 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,70=32201,72=148,74=-5,75=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,6=5,8=3,13=1,38=6,53=148/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 carbanion gamma elimination step 3 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 12 12 12 16 12 16 12 1 12 1 12 19 19 19 12 12 12 12 12 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 2 0 0 1 1 1 1 1 1 1 1 1 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 62 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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= 2208 RedAO= T EigKep= 1.02D-06 NBF= 2208 NBsUse= 2177 1.00D-06 EigRej= 9.85D-07 NBFU= 2177 Grimme-D3(BJ) -0.1543100593 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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 0 443.2923095999998 AuxInfo=1/0/N:5,26,25,27,24,28,45,47,49,44,46,50,7,1,23,2,3,48,43,6,4;16,22,17,21,9,19,15,18,11,12,13,14,20/E:(3,4)(5,6)(7,8,9)(10,11,12);(1,2)(3,4)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1;1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,13.1/rA:62nCC3C3OCO1C3HC3HCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHN4CCCCNCCHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s2;s7;;s9;s9;s11;s11;s11;s9;s15;s16;s17;s18;s19;s18;s15s21;s7;s23;s24;s25;s26;s23s27;s1;s1;s5;s5;s5;s16;s17;s21;s22;s24;s25;s26;s27;s28;s1;s43;s44;s43;s46;s45s47;s48;s43s49;s44;s44;s45;s45;s46;s46;s47;s47;s49;s49;s50;s50;/rC:2.9952,-1.7558,1.6863;3.281,-.4451,1.0403;4.6389,.0621,1.0193;5.5035,-.6891,1.7773;6.8929,-.3532,1.6776;5.0497,1.0469,.3974;2.2846,.4389,.572;2.7058,1.2878,.0434;1.463,1.786,2.1148;.6207,1.1859,2.4424;2.4606,1.8572,3.1907;3.7209,2.215,2.8083;2.1564,2.7671,4.2107;2.5854,.6591,3.8392;1.1086,2.9561,1.3478;-.185,3.0238,.7617;-.5569,4.0649,-.0698;.3565,5.1031,-.3557;-.018,6.1778,-1.208;-.325,7.0591,-1.9105;1.6462,5.0591,.2156;2.0127,4.0087,1.0411;.965,.0319,.0158;-.0184,-.6765,.7263;-1.2236,-1.0333,.1216;-1.478,-.6864,-1.2101;-.5175,.0333,-1.9243;.686,.3943,-1.3124;3.655,-1.957,2.5299;1.966,-1.8305,2.028;7.2413,-.4329,.6435;7.4164,-1.0784,2.3029;7.0813,.6594,2.0444;-.8982,2.2341,.9745;-1.5524,4.0894,-.5015;2.3551,5.8525,.0011;3.0155,3.9975,1.4515;.1414,-.9335,1.7671;-1.9692,-1.5774,.6946;-2.4178,-.9633,-1.6788;-.7063,.3248,-2.9537;1.4244,.9624,-1.8714;3.1714,-3.0139,.7831;4.5953,-3.1594,.3002;4.7327,-4.5074,-.4557;2.2612,-2.9627,-.4191;2.5169,-4.2146,-1.2974;3.4258,-5.1568,-.6287;2.8802,-5.4884,.6955;2.817,-4.2322,1.6034;5.2375,-3.1044,1.1767;4.795,-2.303,-.3428;5.3833,-5.1869,.1002;5.1746,-4.3366,-1.4404;2.4797,-2.0342,-.9434;1.2428,-2.9247,-.0358;2.9656,-3.9246,-2.2506;1.5703,-4.7206,-1.5023;3.5136,-6.2488,1.1583;1.8805,-5.9079,.5594;3.5354,-4.2733,2.4237;1.8183,-4.0642,2.0085; 0.1874846 0.0838000 0.0695183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2494 2494 2494 2494 2494 MxSgAt= 62 MxSgA2= 62. 1 Closed 1 1 1 -1622.31555312698 -1622.54044163761 -0.224888510622 -1622.53353949169 0.006902145911 -1622.54399012183 -0.010450630136 -1622.54411937275 -0.000129250916 -1622.54422924949 -0.000109876746 -1622.54423627997 -0.000007030481 -1622.54423412992 0.000002150049 -1622.54423238494 0.000001744980 -1622.54423218002 0.000000204926 -1622.54423207519 0.000000104825 -1622.54423203973 0.000000035458 -1622.54423199054 0.000000049199 -1622.54423196934 0.000000021200 -1622.54423193123 0.000000038102 -1622.54423192254 0.000000008690 -1622.54423192397 -0.000000001428 -1622.54423192 17 1.612183823964e+03 -1.135140523549e+04 4.334424549730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 19867026 IEndB= 19867026 NGot= 4026531840 MDV= 4013276509 LenX= 4013276509 LenY= 4006669039 Requested convergence on RMS density matrix=1.00D-05 within 64 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT845112.600S 2025-05-14T06:30:51.000 -14.42923 -14.32539 -14.31811 -10.41089 -10.27464 -10.22228 -10.21778 -10.21585 -10.21431 -10.21292 -10.20992 -10.20562 -10.20321 -10.20219 -10.20199 -10.19889 -10.19706 -10.19001 -10.18925 -10.18844 -10.17807 -10.17778 -10.17686 -10.17616 -10.17586 -10.17561 -10.17549 -10.16681 -10.15758 -1.29163 -1.21341 -1.19956 -1.07619 -1.01297 -0.98373 -0.92665 -0.91066 -0.86686 -0.85960 -0.80992 -0.79676 -0.77923 -0.77821 -0.75864 -0.75316 -0.74632 -0.74269 -0.71325 -0.69952 -0.66961 -0.66198 -0.66106 -0.65104 -0.62162 -0.61810 -0.61509 -0.60475 -0.57888 -0.57737 -0.57272 -0.54955 -0.54069 -0.53384 -0.52827 -0.52677 -0.52603 -0.52388 -0.50139 -0.48848 -0.47696 -0.46990 -0.46483 -0.46140 -0.45878 -0.45353 -0.45075 -0.44678 -0.44252 -0.43965 -0.43457 -0.42682 -0.42484 -0.42378 -0.42330 -0.42183 -0.42048 -0.41604 -0.41485 -0.41165 -0.40812 -0.40257 -0.40119 -0.39816 -0.39498 -0.38704 -0.38441 -0.38180 -0.37903 -0.37307 -0.36679 -0.35880 -0.35071 -0.35022 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0.84788 0.84861 0.85184 0.85254 0.85577 0.85751 0.85834 0.86162 0.86245 0.86603 0.86739 0.86925 0.86965 0.87353 0.87408 0.87702 0.87780 0.87892 0.88334 0.88442 0.88670 0.88752 0.88872 0.89113 0.89478 0.89550 0.89795 0.89857 0.90103 0.90471 0.90554 0.90841 0.91079 0.91256 0.91374 0.91568 0.91719 0.92047 0.92195 0.92689 0.92903 0.93113 0.93422 0.93462 0.93596 0.93724 0.93888 0.94202 0.94366 0.94682 0.94866 0.95126 0.95319 0.95391 0.95635 0.95948 0.96095 0.96300 0.96581 0.96746 0.97005 0.97097 0.97205 0.97494 0.97624 0.97856 0.98074 0.98159 0.98526 0.98784 0.99050 0.99272 0.99537 1.00041 1.00268 1.00287 1.00445 1.00559 1.00677 1.00882 1.01051 1.01194 1.01670 1.01959 1.02178 1.02317 1.02395 1.02713 1.02785 1.03112 1.03406 1.03441 1.03749 1.03819 1.04085 1.04326 1.04605 1.04803 1.04832 1.05125 1.05293 1.05581 1.05709 1.06066 1.06180 1.06260 1.06376 1.06695 1.06937 1.07096 1.07380 1.07621 1.07705 1.07827 1.07889 1.08191 1.08362 1.08741 1.08826 1.09141 1.09227 1.09414 1.09618 1.09885 1.10017 1.10298 1.10544 1.10853 1.10939 1.11225 1.11409 1.11632 1.11798 1.12120 1.12361 1.12517 1.12720 1.12984 1.13071 1.13304 1.13617 1.13878 1.14067 1.14300 1.14364 1.14552 1.14823 1.15084 1.15421 1.15526 1.15701 1.15949 1.16495 1.16582 1.16729 1.16784 1.17415 1.17550 1.17797 1.17901 1.18330 1.18487 1.18591 1.18925 1.19095 1.19506 1.19988 1.20314 1.20419 1.20739 1.21015 1.21072 1.21264 1.21329 1.21554 1.21753 1.22207 1.22239 1.22617 1.22857 1.23105 1.23423 1.23676 1.23769 1.23975 1.24198 1.24339 1.24532 1.24677 1.24923 1.25321 1.25761 1.25993 1.26085 1.26492 1.26628 1.26915 1.26949 1.27199 1.27295 1.27590 1.27891 1.28036 1.28312 1.28459 1.28662 1.28958 1.29163 1.29317 1.29753 1.30084 1.30429 1.30531 1.30908 1.31038 1.31248 1.31410 1.31511 1.32091 1.32144 1.32262 1.32419 1.32672 1.32825 1.33360 1.33548 1.33708 1.33847 1.34194 1.34291 1.34736 1.35005 1.35198 1.35358 1.35579 1.35788 1.36134 1.36345 1.36559 1.36797 1.36948 1.36977 1.37507 1.37647 1.38009 1.38318 1.38554 1.38581 1.38896 1.38952 1.39308 1.39597 1.39724 1.39933 1.40181 1.40606 1.40775 1.40910 1.41194 1.41360 1.41674 1.41914 1.42155 1.42457 1.42554 1.43135 1.43281 1.43363 1.43821 1.43862 1.44079 1.44179 1.44649 1.45018 1.45324 1.45575 1.45768 1.46008 1.46088 1.46437 1.46585 1.46969 1.47035 1.47234 1.47355 1.47592 1.47660 1.48131 1.48573 1.48776 1.48822 1.49149 1.49366 1.49948 1.50064 1.50265 1.50436 1.50472 1.50849 1.51186 1.51399 1.51679 1.51800 1.52073 1.52543 1.52679 1.52934 1.53017 1.53601 1.53635 1.53854 1.54049 1.54124 1.54585 1.54763 1.55013 1.55262 1.55393 1.55517 1.55924 1.56289 1.56401 1.56732 1.56874 1.57029 1.57394 1.57586 1.57643 1.57882 1.58135 1.58311 1.58732 1.59010 1.59166 1.59317 1.59400 1.59714 1.60161 1.60378 1.60750 1.60766 1.61113 1.61183 1.61361 1.61789 1.61943 1.62245 1.62552 1.62927 1.62963 1.63069 1.63293 1.63575 1.63829 1.63880 1.64141 1.64487 1.64607 1.65020 1.65308 1.65470 1.65599 1.65762 1.66068 1.66186 1.66271 1.66507 1.66831 1.67020 1.67259 1.67385 1.67571 1.67921 1.68236 1.68728 1.68823 1.69176 1.69394 1.69418 1.69756 1.70209 1.70353 1.70575 1.71110 1.71450 1.71504 1.71772 1.72097 1.72316 1.72488 1.73078 1.73163 1.73467 1.73870 1.74036 1.74080 1.74409 1.74909 1.75039 1.75398 1.75856 1.76044 1.76116 1.76303 1.76325 1.76631 1.77069 1.77209 1.77317 1.77614 1.77926 1.78070 1.78275 1.78573 1.78800 1.79133 1.79528 1.79728 1.80134 1.80264 1.80502 1.80922 1.81010 1.81369 1.81576 1.81720 1.81815 1.82070 1.82249 1.82532 1.82718 1.83381 1.83536 1.83806 1.84190 1.84309 1.84518 1.84680 1.84979 1.85187 1.85548 1.85639 1.86032 1.86528 1.86826 1.86907 1.87114 1.87468 1.87623 1.88146 1.88422 1.88507 1.88911 1.89086 1.89465 1.89561 1.89907 1.90029 1.90528 1.90657 1.90845 1.91056 1.91389 1.91479 1.92026 1.92303 1.92465 1.92652 1.93384 1.93520 1.93765 1.93977 1.94079 1.94552 1.95131 1.95418 1.95508 1.95850 1.96058 1.96233 1.96381 1.96991 1.97260 1.97710 1.97823 1.97974 1.98365 1.98597 1.98938 1.99306 1.99427 1.99981 2.00351 2.00629 2.00674 2.00976 2.01226 2.01610 2.01765 2.02149 2.02363 2.02747 2.02975 2.03078 2.03723 2.03977 2.04198 2.04262 2.04780 2.05185 2.05477 2.05666 2.05871 2.06018 2.06457 2.06595 2.06798 2.07057 2.07289 2.07816 2.07921 2.08304 2.08719 2.09099 2.09147 2.09332 2.09418 2.09927 2.10471 2.10689 2.10906 2.11269 2.11598 2.11955 2.12136 2.12231 2.12615 2.12973 2.13227 2.13518 2.13990 2.14469 2.14661 2.15093 2.15404 2.15964 2.16489 2.16643 2.16964 2.17223 2.17535 2.17832 2.18209 2.18467 2.19051 2.19395 2.19907 2.20157 2.20542 2.20770 2.21005 2.21355 2.21409 2.21655 2.22110 2.22455 2.22547 2.23195 2.23277 2.23572 2.23792 2.24390 2.24625 2.24995 2.25247 2.25492 2.25874 2.26197 2.26604 2.27193 2.27504 2.27903 2.28165 2.28285 2.28550 2.29053 2.29214 2.29632 2.29927 2.30308 2.30410 2.30561 2.31402 2.31641 2.32023 2.32728 2.32991 2.33165 2.33353 2.33906 2.34104 2.34283 2.34741 2.35142 2.35737 2.36356 2.36788 2.36986 2.37204 2.37830 2.38105 2.38349 2.38516 2.39031 2.39399 2.39713 2.40096 2.41017 2.41166 2.41875 2.42165 2.42523 2.42976 2.43247 2.43353 2.43887 2.44219 2.44639 2.45314 2.45522 2.45892 2.46228 2.46452 2.47295 2.47953 2.48327 2.48508 2.48602 2.49178 2.49558 2.49768 2.50194 2.50231 2.50919 2.51737 2.52234 2.52545 2.53187 2.53645 2.53835 2.54247 2.54475 2.55055 2.55383 2.55985 2.56920 2.57046 2.57262 2.58145 2.58585 2.59158 2.59584 2.60112 2.60411 2.60985 2.61530 2.62028 2.62192 2.62922 2.63464 2.63851 2.64620 2.64860 2.65287 2.66171 2.66791 2.67219 2.67500 2.67647 2.68582 2.69152 2.69995 2.70915 2.71170 2.71528 2.71582 2.72584 2.73777 2.74167 2.74465 2.74796 2.75443 2.75732 2.76753 2.77199 2.77427 2.78047 2.78510 2.78881 2.79584 2.80423 2.81028 2.81346 2.81832 2.82899 2.83059 2.84349 2.84547 2.85686 2.86231 2.86501 2.86826 2.87170 2.87762 2.88715 2.89341 2.89736 2.90207 2.90750 2.91460 2.91877 2.93041 2.93111 2.93679 2.94555 2.94920 2.95054 2.96329 2.96907 2.97466 2.98426 2.98810 2.98919 2.99809 3.00277 3.01070 3.01322 3.01562 3.02303 3.02945 3.03737 3.04269 3.04882 3.05183 3.05440 3.06122 3.06437 3.07595 3.08147 3.08327 3.08521 3.09329 3.09821 3.10707 3.10909 3.12060 3.12318 3.12763 3.13374 3.13698 3.13894 3.14574 3.15283 3.15585 3.16009 3.16455 3.17079 3.17490 3.18122 3.18151 3.18748 3.19124 3.19682 3.20429 3.20633 3.20891 3.21337 3.21664 3.22040 3.22064 3.23349 3.23541 3.24061 3.24367 3.25030 3.25070 3.25558 3.26018 3.26057 3.26416 3.26632 3.27360 3.27595 3.28019 3.28376 3.28505 3.28957 3.29115 3.29758 3.29992 3.30615 3.30852 3.31648 3.32173 3.32277 3.32469 3.32673 3.33303 3.33337 3.33798 3.34057 3.34282 3.34409 3.35011 3.35796 3.36209 3.36330 3.36601 3.37106 3.37293 3.38014 3.38136 3.38544 3.38838 3.39820 3.40288 3.40398 3.40939 3.41252 3.41276 3.41633 3.41831 3.42237 3.42425 3.42816 3.42912 3.43318 3.43728 3.43939 3.44371 3.44755 3.45215 3.45353 3.45865 3.46096 3.46589 3.46772 3.47068 3.47408 3.47927 3.48256 3.48489 3.49027 3.49519 3.49592 3.50320 3.50327 3.50706 3.50877 3.51280 3.51444 3.51949 3.52142 3.52472 3.52723 3.52911 3.53286 3.53637 3.54012 3.54221 3.54697 3.55013 3.55520 3.55621 3.56080 3.56576 3.56779 3.57086 3.57543 3.58066 3.58150 3.58370 3.58584 3.59130 3.59336 3.59731 3.60109 3.60261 3.60666 3.61038 3.61282 3.61562 3.61972 3.62387 3.62422 3.62696 3.63010 3.63551 3.64110 3.64257 3.64438 3.64602 3.65027 3.65417 3.65595 3.65793 3.66194 3.66326 3.66495 3.67145 3.67273 3.67928 3.68145 3.68733 3.68783 3.69397 3.69561 3.69984 3.70264 3.70672 3.70987 3.71356 3.71899 3.72042 3.72424 3.72871 3.73076 3.73314 3.73504 3.73814 3.73873 3.74800 3.74867 3.75084 3.75197 3.75589 3.75964 3.76211 3.76285 3.76854 3.77386 3.77902 3.78012 3.78044 3.78263 3.78698 3.79088 3.79198 3.79511 3.80041 3.80406 3.80744 3.81121 3.81426 3.81768 3.82004 3.82248 3.82704 3.82999 3.83361 3.83566 3.84019 3.84575 3.85031 3.85378 3.85530 3.85774 3.85833 3.86524 3.86668 3.87055 3.87280 3.87470 3.87928 3.88076 3.88424 3.88804 3.89163 3.89515 3.89874 3.90328 3.90598 3.90855 3.91189 3.91433 3.91854 3.92242 3.92497 3.92829 3.92981 3.93815 3.93978 3.94126 3.94207 3.94561 3.95055 3.95180 3.95566 3.96032 3.96437 3.96710 3.97085 3.97500 3.97680 3.98050 3.98258 3.98486 3.98990 3.99294 3.99307 3.99869 4.00082 4.00501 4.00850 4.00969 4.01674 4.01957 4.02319 4.02526 4.02864 4.03389 4.03671 4.03873 4.04115 4.04274 4.05116 4.05462 4.05859 4.06201 4.06819 4.07026 4.07280 4.07710 4.08068 4.08287 4.08377 4.08711 4.09041 4.09207 4.09663 4.09931 4.10133 4.10473 4.11022 4.11283 4.11518 4.11974 4.12374 4.12676 4.12972 4.13286 4.13479 4.14108 4.14545 4.15038 4.15356 4.15584 4.15753 4.16506 4.16910 4.17017 4.17821 4.17956 4.18140 4.18706 4.19257 4.19474 4.19871 4.19957 4.20295 4.21147 4.21313 4.21683 4.21930 4.22180 4.22322 4.22635 4.22941 4.23588 4.24119 4.24656 4.24920 4.25030 4.25454 4.25709 4.26472 4.26812 4.27027 4.27583 4.28013 4.28212 4.28494 4.28703 4.29245 4.29591 4.30185 4.30666 4.30869 4.31353 4.32066 4.32190 4.32931 4.33147 4.33280 4.33769 4.34450 4.34796 4.35150 4.35556 4.36283 4.36626 4.36961 4.37599 4.37797 4.38280 4.38895 4.39449 4.39592 4.39771 4.40157 4.40440 4.40667 4.41225 4.41584 4.42256 4.42656 4.43133 4.43709 4.44026 4.44288 4.44518 4.44869 4.45050 4.45541 4.45737 4.45973 4.46568 4.47296 4.47601 4.48419 4.49475 4.49894 4.50434 4.50563 4.51347 4.51590 4.51872 4.52110 4.52828 4.53290 4.53622 4.54057 4.54351 4.54863 4.55564 4.55993 4.56284 4.56552 4.57695 4.57895 4.58165 4.58505 4.58820 4.59170 4.59467 4.59880 4.60414 4.61007 4.61244 4.61572 4.61982 4.62209 4.63241 4.63524 4.63609 4.64136 4.64276 4.64847 4.65287 4.65902 4.66311 4.66443 4.66921 4.67127 4.67514 4.68158 4.68976 4.69556 4.69763 4.70227 4.70769 4.71147 4.71388 4.71849 4.72142 4.72676 4.73117 4.73572 4.73738 4.74394 4.74687 4.75761 4.76497 4.76952 4.77495 4.78314 4.78711 4.78944 4.79373 4.79506 4.80234 4.81033 4.81109 4.81691 4.82181 4.82627 4.82912 4.83460 4.83851 4.84266 4.84383 4.84624 4.85733 4.85779 4.86668 4.86771 4.87972 4.88404 4.88558 4.89396 4.89769 4.90133 4.90529 4.91190 4.91519 4.91883 4.92371 4.92685 4.92976 4.93505 4.94291 4.94776 4.95036 4.95964 4.96133 4.96358 4.96739 4.97188 4.97666 4.97871 4.98114 4.98913 4.99178 4.99522 5.00073 5.00850 5.01264 5.01483 5.01840 5.02006 5.02359 5.02909 5.03522 5.04242 5.04449 5.05281 5.05792 5.06113 5.06447 5.06965 5.07457 5.07950 5.08344 5.08991 5.09175 5.09696 5.10064 5.10768 5.11290 5.11490 5.12069 5.12618 5.13238 5.13871 5.13988 5.15006 5.16041 5.16370 5.17074 5.17273 5.17773 5.18491 5.18887 5.19421 5.20200 5.20835 5.21563 5.22032 5.22425 5.23025 5.23477 5.23939 5.24248 5.24882 5.25162 5.26483 5.27063 5.27639 5.28316 5.28516 5.28854 5.29506 5.30309 5.30650 5.31301 5.31709 5.32260 5.32827 5.33267 5.33685 5.34697 5.35629 5.35952 5.36498 5.36583 5.37070 5.38184 5.39078 5.39556 5.39859 5.40648 5.40927 5.41665 5.41979 5.42514 5.42899 5.43588 5.44500 5.45436 5.45755 5.45879 5.46609 5.47128 5.47930 5.48465 5.48562 5.49174 5.50370 5.50634 5.50821 5.51721 5.52915 5.53002 5.53793 5.54395 5.55606 5.56133 5.56667 5.57314 5.57691 5.58079 5.58793 5.59378 5.60458 5.60743 5.61211 5.62643 5.63824 5.64641 5.64821 5.66304 5.66590 5.67833 5.68394 5.68968 5.69680 5.70651 5.72123 5.73006 5.74222 5.74594 5.75507 5.76175 5.78521 5.78949 5.79771 5.80063 5.81369 5.82288 5.82745 5.83516 5.84863 5.85910 5.87032 5.88617 5.89243 5.89366 5.90196 5.92367 5.92968 5.93697 5.94880 5.95941 5.97501 5.98683 6.00470 6.01238 6.02297 6.03576 6.04352 6.05983 6.06557 6.07412 6.07782 6.09191 6.12011 6.12719 6.13374 6.14196 6.14916 6.15418 6.17531 6.18007 6.18409 6.19315 6.19806 6.21197 6.21596 6.21966 6.23597 6.24354 6.25048 6.26426 6.28814 6.31684 6.32835 6.33276 6.33826 6.34001 6.35255 6.36833 6.38932 6.42392 6.43739 6.44521 6.46886 6.48575 6.50101 6.50384 6.52479 6.54249 6.54642 6.55392 6.56324 6.58549 6.59321 6.59934 6.60492 6.61256 6.61816 6.62382 6.64657 6.65911 6.66771 6.69293 6.69923 6.72644 6.74372 6.74850 6.78185 6.78922 6.79014 6.79429 6.82711 6.83388 6.84595 6.85632 6.86262 6.88346 6.88643 6.90228 6.91549 6.92257 6.93689 6.95339 6.96278 6.97291 6.99839 7.04299 7.08573 7.19227 7.21436 7.27593 7.32161 7.38141 7.41685 7.46435 7.51040 7.57341 7.68108 7.99219 8.07936 8.49076 8.49667 8.51779 8.52541 8.59772 8.61297 8.67955 8.69794 8.79498 8.81426 8.86089 8.87993 8.91395 8.92672 8.93533 8.95667 8.99008 9.00268 9.01526 9.03698 9.05543 9.07945 9.10460 9.11202 9.12760 9.14064 9.17422 9.19209 9.20667 9.26477 9.30500 9.38385 9.49771 9.55126 9.69173 9.72932 15.20513 15.56479 15.72312 15.78482 15.87552 16.08947 16.17163 16.38108 16.49567 16.53249 17.20419 17.24163 17.69459 17.82062 18.06793 18.37958 18.43790 18.61444 18.73381 18.80236 18.91562 19.08795 19.32002 19.50570 19.59298 19.69765 19.74524 20.07020 20.20126 20.20513 20.34196 20.84006 21.27174 21.90495 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 C C C O C O C H C H C F F F C C C C C N C C C C C C C C H H H H H H H H H H H H H H N C C C C N C C H H H H H H H H H H H H -0.156757 0.206685 1.342482 -0.388844 -0.831995 -1.250643 -0.194228 0.142797 0.257566 0.051836 1.046243 -0.552186 -0.508577 -0.525752 1.183858 -1.129189 -0.585162 1.270768 0.396983 -0.924316 -0.827207 -0.726955 0.569257 -0.309999 -0.673507 -0.014301 -0.644061 -0.369983 0.153728 0.207517 0.257397 0.202869 0.240461 0.396526 0.166866 0.146412 0.365572 0.258801 0.273878 0.297222 0.314862 0.169027 2.008937 -0.798404 -0.485943 -0.679639 -0.378408 -0.550832 -0.372000 -0.607121 0.251303 0.230988 0.205212 0.234440 0.249673 0.309401 0.124948 0.250541 0.237945 0.119371 0.136611 0.207028 0.00000 2.4457 -26.2985 1.1590 26.4374 -180.5923 -253.1507 -219.4524 -42.1197 -2.9296 -4.7344 37.1394 -35.4189 -1.7206 -42.1197 -2.9296 -4.7344 -1146.3320 -874.2992 -427.3075 -283.7765 -251.9804 -97.8163 -454.2421 -185.6291 114.8214 -88.5262 -9710.5602 -17523.2841 -3737.2100 385.8950 -1203.8793 1536.7865 741.8665 -1693.1902 -264.2573 -3562.1573 -2375.5139 -3265.2515 -294.1083 -382.2590 295.3737 GINC-G2NODEN16 G23BLIMBURG 2025-05-14T00:00:00.000 0 carbanion gamma elimination step 3 0 1 Version=ES64L-G09RevD.01 HF=-1622.5442319 RMSD=5.447e-06 Dipole=0.9622318,-10.3466248,0.4559737 Quadrupole=27.6122721,-26.3330646,-1.2792075,-31.3149597,-2.1780514,-3.5198979 PG=C01 [X(C26H28F3N3O2)] 0 2.995198 -1.755762 1.686304 0 3.280993 -0.445107 1.040299 0 4.638917 0.062061 1.019302 0 5.503452 -0.689136 1.777347 0 6.892859 -0.353187 1.677649 0 5.04972 1.046872 0.397428 0 2.284567 0.438886 0.571966 0 2.7058 1.287816 0.043422 0 1.462953 1.785957 2.114847 0 0.620734 1.185937 2.442368 0 2.460646 1.857212 3.190656 0 3.720898 2.214976 2.808316 0 2.156444 2.767114 4.210733 0 2.585373 0.659123 3.839234 0 1.108561 2.956071 1.347802 0 -0.185022 3.023806 0.761708 0 -0.556926 4.064855 -0.06979 0 0.356499 5.103053 -0.355685 0 -0.018032 6.177769 -1.207952 0 -0.324982 7.059142 -1.910458 0 1.646186 5.059103 0.215586 0 2.012689 4.008716 1.04111 0 0.964974 0.031888 0.015751 0 -0.018422 -0.676489 0.72626 0 -1.223599 -1.033269 0.121625 0 -1.477999 -0.686403 -1.210067 0 -0.517507 0.033343 -1.924339 0 0.685954 0.39432 -1.312366 0 3.655008 -1.95705 2.529945 0 1.96598 -1.830537 2.028009 0 7.241322 -0.432908 0.643529 0 7.41643 -1.078364 2.302884 0 7.08127 0.659413 2.044401 0 -0.898197 2.234078 0.974459 0 -1.552427 4.089421 -0.501462 0 2.355143 5.852471 0.001105 0 3.015474 3.997485 1.451527 0 0.141443 -0.933458 1.767134 0 -1.969217 -1.577395 0.694565 0 -2.417788 -0.963284 -1.678783 0 -0.706314 0.324802 -2.95367 0 1.424354 0.962404 -1.871438 0 3.171441 -3.013899 0.783087 0 4.595305 -3.159418 0.300202 0 4.7327 -4.507372 -0.455723 0 2.261189 -2.962677 -0.419103 0 2.516872 -4.214612 -1.297442 0 3.425763 -5.156848 -0.628726 0 2.880188 -5.488367 0.695472 0 2.817011 -4.232223 1.603426 0 5.237502 -3.104352 1.176706 0 4.79497 -2.302982 -0.342757 0 5.383325 -5.186894 0.100249 0 5.174554 -4.336581 -1.440399 0 2.479715 -2.034225 -0.943376 0 1.242755 -2.924721 -0.035773 0 2.965594 -3.924644 -2.250633 0 1.570312 -4.720599 -1.502268 0 3.513629 -6.248822 1.158274 0 1.880529 -5.90794 0.55942 0 3.535427 -4.27332 2.423683 0 1.818298 -4.064212 2.008495