Gaussian 16 9-Jul-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 10 10 20 20 185 (5D, 7F) def2TZVP 24 C1[X(C2H5NO2)] RHSEH1PBE def2TZVP SP # HSEH1PBE/def2TZVP IOp(3/76=0560004400, 3/174=1000000, 3/175=949900, 3/177=147400, 3/178=6622300) 0 0 0 0 0 0 0 0 0 0 70.0269 AuxInfo=1/0/N:1,2,5,6;7/E:(3,4);/CRV:1.3,2.3,3.1,4.1;/rA:10nC3C3HHO1O1NHHH/rB:s1;s1;s1;s2;s2;;s7;s7;s7;/rC:-.7765,.1359,.6601;-.1801,-1.1825,.8227;-.502,.9547,1.3222;-1.6866,.2445,.0709;-1.0496,-1.3176,1.7734;.6962,-1.8472,.3016;.6742,.7874,-1.0618;.3357,.9422,-2.0119;1.431,1.4487,-.879;1.0577,-.1661,-.9982; g16 Output=ts.log chk=calculation.chk mem=8GB nprocshared=4 # HSEH1PBE/def2TZVP IOp(3/76=0560004400, 3/174=1000000, 3/175=949900, 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,74=-51,76=560004400,174=1000000,175=949900,177=147400,178=6622300/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 210 A 185 A 295 210 171.2742362691 10 1.00e+00 60 F 0.000000 1.456188 0.000000 1.088155 2.218286 0.000000 1.089613 2.207097 1.863726 0.000000 1.851188 1.295426 2.380540 2.396836 0.000000 2.496085 1.217116 3.213745 3.179065 2.344086 0.000000 2.343911 2.856858 2.663587 2.674158 3.929497 2.966518 0.000000 3.004464 3.579883 3.437725 2.985734 4.621115 3.641826 1.020420 0.000000 2.994209 3.523438 2.970790 3.474448 4.565203 3.577221 1.021499 1.655167 0.000000 2.491131 2.425092 3.012169 2.973705 3.667257 2.155506 1.029683 1.666481 1.661658 0.000000 C2H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 70.0269 AuxInfo=1/0/N:1,2,5,6;7/E:(3,4);/CRV:1.3,2.3,3.1,4.1;/rA:10nC3C3HHO1O1NHHH/rB:s1;s1;s1;s2;s2;;s7;s7;s7;/rC:-.0221,-1.025,.0214;-.7157,.2552,-.0026;.1192,-1.5969,-.8935;.1125,-1.545,.9695;-1.7881,-.4713,-.0204;-.4282,1.4378,.0117;2.1217,-.078,-.0115;2.7512,-.1598,.7874;2.6825,-.0955,-.8651;1.6398,.8306,.0384; 8.5860309 3.5259998 2.5798749 15 -278.550827681 PT41.200S Tue Jul 9 17:55:05 2024 -19.23477 -19.19858 -14.39543 -10.32139 -10.29822 -1.10050 -1.02126 -0.88823 -0.72888 -0.53658 -0.48500 -0.47725 -0.46471 -0.44429 -0.42224 -0.36742 -0.32427 -0.26664 -0.26303 -0.23097 0.01418 0.05529 0.07715 0.10202 0.12427 0.16096 0.16344 0.18660 0.22610 0.26640 0.27646 0.28449 0.32437 0.33177 0.34991 0.40629 0.42484 0.43016 0.43178 0.45293 0.48983 0.50629 0.50795 0.52502 0.53081 0.54897 0.59031 0.60133 0.65781 0.65955 0.71128 0.73671 0.74282 0.79011 0.85358 0.87303 0.89069 0.96548 0.97875 1.00824 1.01047 1.06199 1.08365 1.16120 1.17413 1.29472 1.29821 1.32824 1.37044 1.41808 1.50749 1.52372 1.53741 1.57263 1.64635 1.65300 1.67286 1.68943 1.70431 1.78491 1.80858 1.81630 1.84415 1.86440 1.95588 1.96593 2.04465 2.06677 2.10361 2.10983 2.13188 2.15757 2.16505 2.22080 2.29374 2.31186 2.36697 2.37791 2.42800 2.47633 2.48440 2.50654 2.56483 2.57856 2.58796 2.61917 2.65133 2.67580 2.76574 2.79206 2.86869 2.88750 2.90768 2.95072 2.99698 3.06933 3.08280 3.09564 3.14399 3.15858 3.24224 3.24958 3.27350 3.33658 3.33737 3.36465 3.38298 3.45197 3.46823 3.50433 3.56062 3.59350 3.65210 3.82700 3.83249 3.96460 4.03627 4.15616 4.19673 4.30568 4.31077 4.42326 4.44454 4.52375 4.56797 4.59554 4.72854 4.80103 4.82465 4.89954 4.99729 5.00401 5.07347 5.31628 5.32445 5.36527 5.41859 5.47164 5.48939 5.52123 5.61558 5.61877 5.76785 5.89045 6.09767 6.17643 6.20755 6.44333 6.51423 6.60227 6.62356 6.65796 6.71240 6.80509 6.90490 7.04099 7.09770 7.22135 7.33863 7.47589 22.77764 24.00407 32.24461 44.52677 44.64916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C H H O O N H H H -0.110784 0.338375 0.182625 0.180573 -0.308325 -0.375470 -0.721735 0.263548 0.264720 0.286472 -0.00000 4.8101 -2.6362 0.0312 5.4852 -29.6419 -33.7101 -28.0119 0.0964 -0.0884 -0.1196 0.8128 -3.2555 2.4427 0.0964 -0.0884 -0.1196 30.8114 -7.2980 -0.1191 2.4642 4.1023 0.0544 4.3793 -1.5881 -0.0484 -0.0715 -341.6739 -177.5709 -36.8500 -9.8144 0.2678 4.9667 0.3125 -0.5939 -0.2254 -98.9184 -58.1775 -31.7160 -0.5256 0.1365 -0.9153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIRINEUS96 EMATES 2024-07-09T00:00:00.000 0 Single point calculation using HSEH1PBE with def2-TZVP and D3BJ corrections 0 1 Version=ES64L-G16RevB.01 State=1-A HF=-278.5508277 RMSD=2.453e-09 Dipole=0.0221322,1.8826802,-1.0545926 Quadrupole=-0.0426148,-0.8250471,0.8676619,1.7130723,1.0212395,-0.2878471 PG=C01 [X(C2H5N1O2)] 0 -0.7765298206 0.1359491058 0.6601138719 0 -0.1801145325 -1.1825090534 0.8227182667 0 -0.5019862299 0.9547156212 1.3221784446 0 -1.6866216302 0.2445334563 0.0708778056 0 -1.0495953122 -1.3176083278 1.7734442991 0 0.6961947524 -1.8472194811 0.3015518124 0 0.6742122954 0.7873725131 -1.0617786922 0 0.3357335732 0.9422149775 -2.0118911699 0 1.4310051959 1.4486687774 -0.8789907833 0 1.0577017084 -0.166117589 -0.9982238549