Gaussian 09 10-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 11 11 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylpropanoate) nosymm scf=maxcyc=512 94.0483 0 2 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8647,.7879,-.0046;-.7717,1.868,.026;-2.129,.2091,-.0663;-3.1997,-.2665,-.1178;.3365,-.0622,.0193;.3222,-1.2806,-.0132;1.444,.6961,.082;2.6907,-.0309,.1122;2.7278,-.6804,.9907;3.4686,.7299,.1606;2.7965,-.637,-.7913; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-109240.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 1 12 14 12 16 16 12 1 1 1 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 11 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= 178 RedAO= T EigKep= 2.01D-05 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Grimme-D3 -0.0061002313 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 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8647,.7879,-.0046;-.7717,1.868,.026;-2.129,.2091,-.0663;-3.1997,-.2665,-.1178;.3365,-.0622,.0193;.3222,-1.2806,-.0132;1.444,.6961,.0821;2.6907,-.0309,.1122;2.7278,-.6803,.9907;3.4686,.7299,.1606;2.7964,-.637,-.7913; 0.000000 1.084542 0.000000 1.391850 2.145424 0.000000 2.564550 3.236065 1.172742 0.000000 1.471732 2.225693 2.481784 3.544741 0.000000 2.384795 3.333393 2.868800 3.666516 1.218865 0.000000 2.312138 2.507148 3.609052 4.746646 1.343706 2.274754 0.000000 3.650308 3.949846 4.828915 5.899600 2.356254 2.680842 1.443485 0.000000 4.006524 4.435203 5.049396 6.044472 2.654100 2.674882 2.090029 1.093072 0.000000 4.336764 4.392354 5.626263 6.748046 3.233778 3.737860 2.026346 1.089179 1.796230 0.000000 4.006624 4.435574 5.049857 6.045242 2.653082 2.672333 2.090180 1.093061 1.783816 1.796194 0.000000 10.2084071 1.4052770 1.2449954 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= 185 185 185 185 185 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -359.940571628886 -359.991537696654 -0.050966067768 -360.067785869883 -0.076248173229 -360.086611321445 -0.018825451562 -360.092748558759 -0.006137237314 -360.093168638750 -0.000420079992 -360.093223652232 -0.000055013481 -360.093255966462 -0.000032314230 -360.093265649257 -0.000009682795 -360.093267457223 -0.000001807966 -360.093267807253 -0.000000350030 -360.093267851002 -0.000000043749 -360.093267858923 -0.000000007921 -360.093267859672 -0.000000000749 -360.093267859799 -0.000000000127 -360.093267859848 -0.000000000049 -360.093267859852 -0.000000000003 -360.093267860 17 0.7663 3.586700454575e+02 -1.368804269464e+03 3.868400873278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=258747363. IVT= 374477 IEndB= 374477 NGot= 5502926848 MDV= 5248739680 LenX= 5248739680 LenY= 5248705014 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7663 1 2 3 4 5 6 7 8 9 10 11 C H C N C O O C H H H 13 1 13 14 13 17 17 13 1 1 1 0.04909 -0.01145 -0.04910 0.01875 -0.03191 0.00865 -0.00265 -0.00162 0.00151 0.00000 0.00150 55.18776 -51.18023 -55.20294 6.05743 -35.87699 -5.24507 1.60730 -1.81603 6.72733 -0.00637 6.69500 19.69237 -18.26238 -19.69778 2.16144 -12.80180 -1.87157 0.57352 -0.64801 2.40048 -0.00227 2.38894 18.40866 -17.07189 -18.41372 2.02054 -11.96727 -1.74957 0.53614 -0.60576 2.24400 -0.00213 2.23321 1 2 3 4 5 6 7 8 9 10 11 -0.446206 -0.052990 0.127422 -0.412377 0.023345 -0.243238 -0.064186 0.001920 0.002860 0.003223 0.003093 -0.443146 0.058376 0.016420 -0.342053 0.026842 -0.236381 -0.079438 -0.003509 -0.001154 -0.001555 -0.001231 0.889352 -0.005386 -0.143843 0.754430 -0.050188 0.479619 0.143624 0.001589 -0.001706 -0.001668 -0.001862 1 2 3 4 5 6 7 8 9 10 11 0.000281 0.009115 0.061535 -0.039327 -0.012123 0.001298 -0.001907 -0.000305 -0.001120 0.000457 -0.001103 -0.050100 -0.001559 0.011647 -0.044248 0.002509 -0.027166 -0.008396 -0.000007 0.001635 0.000200 -0.001320 -0.033327 0.001925 0.006294 -0.028737 0.001569 -0.019006 -0.005681 -0.000139 -0.000799 0.000022 0.000742 0.975 0.2181 0.042 -0.2189 0.9756 0.0162 -0.0374 -0.0249 0.999 -0.4483 -0.4438 0.8921 -60.157 -59.549 119.706 -21.466 -21.248 42.714 -20.066 -19.863 39.93 1 C 13 0.996 -0.0815 0.0353 -0.0375 -0.0248 0.999 0.0806 0.9964 0.0278 -0.0538 -0.0054 0.0592 -28.701 -2.868 31.569 -10.241 -1.023 11.265 -9.574 -0.957 10.53 2 H 1 -0.0372 -0.0249 0.999 -0.4069 0.9134 0.0076 0.9127 0.4062 0.0441 -0.1444 -0.0109 0.1554 -19.381 -1.468 20.849 -6.916 -0.524 7.44 -6.465 -0.49 6.955 3 C 13 0.9106 0.411 0.0439 -0.4117 0.9113 0.0074 -0.037 -0.0248 0.999 -0.4323 -0.3245 0.7568 -16.671 -12.516 29.187 -5.949 -4.466 10.415 -5.561 -4.175 9.736 4 N 14 -0.0383 -0.0263 0.9989 0.7545 0.6546 0.0462 -0.6552 0.7555 -0.0052 -0.0503 0.013 0.0373 -6.753 1.742 5.011 -2.41 0.622 1.788 -2.253 0.581 1.672 5 C 13 0.9963 -0.0785 0.0353 0.0775 0.9966 0.0294 -0.0375 -0.0265 0.9989 -0.2443 -0.2368 0.4811 17.678 17.138 -34.815 6.308 6.115 -12.423 5.897 5.716 -11.613 6 O 17 0.1366 0.9902 0.0303 0.9898 -0.1376 0.0362 -0.04 -0.025 0.9989 -0.0799 -0.0642 0.1441 5.78 4.647 -10.427 2.062 1.658 -3.721 1.928 1.55 -3.478 7 O 17 0.0559 0.9981 0.0271 -0.0024 -0.027 0.9996 0.9984 -0.0559 8.0E-4 -0.0035 0.0016 0.0019 -0.474 0.214 0.26 -0.169 0.076 0.093 -0.158 0.071 0.087 8 C 13 -0.1939 0.3969 0.8971 0.3575 0.8802 -0.3122 0.9136 -0.2602 0.3126 -0.0024 -0.0013 0.0037 -1.287 -0.707 1.995 -0.459 -0.252 0.712 -0.429 -0.236 0.665 9 H 1 -0.0368 -0.0425 0.9984 -0.0958 0.9946 0.0388 0.9947 0.0942 0.0406 -0.0017 -0.0016 0.0033 -0.894 -0.852 1.747 -0.319 -0.304 0.623 -0.298 -0.284 0.583 10 H 1 PT348.300S 2024-05-10T14:33:41.000 -10.24860 -10.23760 -1.13793 -1.05252 -0.94985 -0.83094 -0.74448 -0.61989 -0.55910 -0.54390 -0.51162 -0.49336 -0.45091 -0.44035 -0.41223 -0.40464 -0.38790 -0.37047 -0.34025 -0.31943 -0.28851 -0.02524 -0.01572 -0.00112 0.01638 0.03182 0.04279 0.04311 0.05343 0.06327 0.07049 0.07979 0.08664 0.09877 0.10133 0.11420 0.12601 0.13340 0.14322 0.15241 0.15554 0.17740 0.18195 0.20552 0.20909 0.21859 0.22591 0.23106 0.23941 0.24994 0.26095 0.26149 0.26458 0.27313 0.29568 0.31660 0.33043 0.34813 0.35529 0.38046 0.42388 0.45239 0.48248 0.50788 0.51169 0.52759 0.55727 0.57577 0.58213 0.60082 0.60296 0.65442 0.66083 0.67339 0.69681 0.71081 0.75596 0.78352 0.83426 0.84455 0.85600 0.89940 0.94696 0.96521 0.98521 0.99190 1.01704 1.03870 1.07472 1.10577 1.14676 1.15488 1.20103 1.21729 1.24915 1.30332 1.32243 1.34328 1.38728 1.42334 1.45858 1.49615 1.51862 1.55628 1.57314 1.60537 1.63709 1.66257 1.68003 1.72413 1.75711 1.78727 1.85356 1.85510 1.89123 1.92675 2.03261 2.04316 2.05447 2.09402 2.11222 2.15627 2.29451 2.40592 2.44069 2.45147 2.49975 2.50629 2.50777 2.61557 2.62157 2.64787 2.65399 2.79245 2.79662 2.83067 2.83487 2.86521 2.89939 2.90150 2.95439 3.01798 3.03137 3.06331 3.12405 3.18114 3.23468 3.30565 3.33976 3.56262 3.60318 3.73638 3.75615 3.82187 3.92628 3.98387 4.00393 4.07958 4.14264 4.54015 4.94674 5.00906 5.15765 5.30514 5.62043 5.81246 23.68653 23.81503 23.88825 24.44930 35.80047 49.85725 49.97948 -19.19706 -19.14140 -14.35266 -10.33947 -10.25746 -10.25152 -10.23763 -1.13548 -1.04777 -0.93748 -0.80959 -0.74005 -0.61660 -0.55690 -0.53684 -0.50545 -0.48993 -0.44880 -0.42495 -0.40166 -0.38664 -0.38144 -0.36622 -0.32976 -0.31532 -0.17349 -0.01445 -0.01278 -0.00004 0.01700 0.03222 0.04348 0.04352 0.05404 0.06865 0.07990 0.08222 0.08902 0.09881 0.11478 0.11885 0.12678 0.13623 0.14470 0.15281 0.15622 0.18189 0.18253 0.20720 0.21507 0.21923 0.22751 0.23213 0.24011 0.25097 0.26151 0.26282 0.26653 0.27489 0.30381 0.31691 0.33177 0.34975 0.35603 0.38277 0.42417 0.45352 0.48365 0.51728 0.51777 0.52823 0.57188 0.57814 0.58272 0.60334 0.60685 0.65696 0.66301 0.67486 0.69874 0.71330 0.75843 0.79292 0.84133 0.84864 0.87659 0.90398 0.95207 0.97184 0.98574 0.99526 1.03070 1.04125 1.08493 1.12250 1.15197 1.15604 1.20159 1.21846 1.24395 1.30188 1.32484 1.34362 1.38965 1.42364 1.46054 1.50181 1.52048 1.56230 1.58151 1.61372 1.63798 1.66388 1.68087 1.72575 1.76171 1.79092 1.86442 1.87924 1.91667 1.93262 2.03326 2.06502 2.07675 2.09545 2.12670 2.15687 2.29699 2.40633 2.44423 2.45220 2.50245 2.50785 2.52796 2.61620 2.62630 2.65408 2.65542 2.79816 2.79960 2.83582 2.83867 2.86747 2.90487 2.92749 2.95583 3.02654 3.03453 3.06657 3.12695 3.18330 3.23782 3.30857 3.34676 3.56382 3.60823 3.74977 3.75653 3.82265 3.95759 3.99097 4.00720 4.08056 4.15161 4.54709 4.95085 5.02175 5.16003 5.30647 5.62228 5.81360 23.69433 23.81606 23.88827 24.44912 35.80821 49.85833 49.98241 4.7371 3.4616 0.2693 5.8733 -45.2779 -42.5730 -39.3561 -4.5157 -0.2812 -0.2306 -2.8756 -0.1707 3.0463 -4.5157 -0.2812 -0.2306 94.1658 10.0056 -0.5920 0.8290 7.3281 2.9339 5.3833 -1.5686 -0.0208 0.1798 -1100.3222 -152.8303 -46.6429 -24.2375 -22.1757 -5.6322 -1.4673 -17.5902 -1.8134 -189.2329 -169.2193 -34.1540 -1.1699 -5.9039 -2.6436 GINC-KIMIK2203 EGARCIAP 2024-05-10T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-360.0932679 S2=0.766259 S2-1=0. S2A=0.75015 RMSD=4.597e-09 Dipole=1.8637286,1.3618856,0.1059399 Quadrupole=-2.1379211,-0.1268919,2.264813,-3.3573406,-0.2090704,-0.1714132 PG=C01 [X(C4H4N1O2)] 0 -0.864675 0.787887 -0.004573 0 -0.771658 1.868 0.02599 0 -2.128953 0.20906 -0.066266 0 -3.199719 -0.266472 -0.117765 0 0.336478 -0.062207 0.019256 0 0.32222 -1.280555 -0.013249 0 1.444014 0.696059 0.082052 0 2.690691 -0.030946 0.112187 0 2.727823 -0.680349 0.990654 0 3.468553 0.729906 0.160628 0 2.796447 -0.636986 -0.791314