Gaussian 16 10-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RMN15 GenECP SP #pmn15/genecp nosymm gfprint gfinput integral(grid=superfine) sp scrf(smd,solvent=toluene) guess=read geom=checkpoint 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 0 376.28239999999977 AuxInfo=1/0/N:43,55,35,39,47,51,15,14,22,23,31,30,12,24,32,20,21,29,28,19,27,13,18;7,3,5,1,2,11,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(14,15)(16,17,18,19)(20,21)(22,23);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;2.3,3.3,4.1,5.2,6.1/rA:58N1N2C3HC3OCHHHO1C2NC3C3HHNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s3;s5;s6;s7;s7;s7;s5;;s12;;s13s14;s14;s15;s12s14;s13;s19;s19;s20;s21;s22s23;s22;s23;s18;s27;s27;s28;s29;s30s31;s30;s31;s20;s35;s35;s35;s21;s39;s39;s39;s24;s43;s43;s43;s29;s47;s47;s47;s28;s51;s51;s51;s32;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=IMes+NNCHCO2Me_tzvpd.log nprocshared=20 mem=90GB oldchk=IMes+NNCHCO2Me_svpd chk=IMes+NNCHCO2Me_tzvpd #p mn15/genecp nosymm gfprint gfinput integral(grid=superfine) sp scrf 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=32201,72=13,74=-73,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=13/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 IMes=N-N=C(H)(CO2Me) Redundant internal coordinates found in file. (old form). 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 14 14 12 1 12 16 12 1 1 1 16 12 14 12 12 1 1 14 12 12 12 12 12 12 1 1 12 12 12 12 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 2 0 1 0 0 0 1 1 1 0 0 2 0 0 1 1 2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 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. (5D, 7F) 4 8 9 10 16 17 25 26 33 34 36 37 38 40 41 42 44 45 46 48 49 50 52 53 54 56 57 58 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 3 5 7 12 14 15 19 20 21 22 23 24 27 28 29 30 31 32 35 39 43 47 51 55 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 1 2 13 18 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 6 11 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 1 7 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 58 58 58 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0.2849837 0.0988428 0.0893082 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1517 1515 1516 1517 1517 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -1299.10929446018 -1299.42262204153 -0.313327581348 -1299.74071019837 -0.318088156835 -1299.74143357348 -0.000723375114 -1299.74178026825 -0.000346694772 -1299.74184515948 -0.000064891228 -1299.74185083149 -0.000005672010 -1299.74185105585 -0.000000224359 -1299.74185112620 -0.000000070348 -1299.74185113013 -0.000000003927 -1299.74185113073 -0.000000000603 -1299.74185113083 -0.000000000105 -1299.74185113092 -0.000000000090 -1299.74185113090 0.000000000028 -1299.74185113092 -0.000000000019 -1299.74185113102 -0.000000000102 -1299.74185113113 -0.000000000108 -1299.74185113100 0.000000000121 -1299.74185113085 0.000000000157 -1299.74185113085 -0.000000000002 -1299.74185113707 -0.000000006222 -1299.74185114 21 1.288306944647e+03 -8.977083095488e+03 3.410990211083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12074760914 LenY= 12072363062 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT124192.300S 2023-06-10T15:10:41.000 -14.13952 -10.17689 -10.09024 -10.08557 -10.07762 -10.07422 -10.07320 -10.07216 -10.05821 -10.05812 -10.05584 -10.05495 -10.05393 -10.05371 -10.05207 -10.04043 -10.03959 -10.03688 -10.03638 -10.03482 -10.03403 -10.03322 -10.03272 -10.03216 -10.02588 -1.16480 -1.14300 -1.06829 -1.04734 -0.97042 -0.90967 -0.90072 -0.89132 -0.83378 -0.82617 -0.82258 -0.81021 -0.78874 -0.77781 -0.74203 -0.74015 -0.73695 -0.71926 -0.71470 -0.70973 -0.65754 -0.65040 -0.64616 -0.61881 -0.61483 -0.59928 -0.59260 -0.58951 -0.58005 -0.57151 -0.55304 -0.54163 -0.53317 -0.52916 -0.52559 -0.51735 -0.50656 -0.49868 -0.48595 -0.48364 -0.47105 -0.46955 -0.46668 -0.46236 -0.46064 -0.45421 -0.45098 -0.44805 -0.44605 -0.44517 -0.44371 -0.44198 -0.43972 -0.43702 -0.43634 -0.43203 -0.42948 -0.42824 -0.42188 -0.40191 -0.39732 -0.39612 -0.38030 -0.37823 -0.37551 -0.37274 -0.37117 -0.36871 -0.34335 -0.32603 -0.32333 -0.27741 -0.27383 -0.27072 -0.26933 -0.26695 -0.26151 -0.25479 -0.02189 -0.00318 0.00806 0.01388 0.01508 0.02024 0.04349 0.04699 0.05042 0.05241 0.05948 0.06478 0.07129 0.07409 0.07702 0.07811 0.08660 0.08882 0.09053 0.09478 0.09870 0.10193 0.10447 0.10709 0.10960 0.11358 0.11982 0.12118 0.12475 0.12696 0.12853 0.13229 0.13576 0.13803 0.13992 0.14257 0.14334 0.14677 0.14916 0.15588 0.15822 0.15835 0.16072 0.16179 0.16361 0.16792 0.16989 0.17420 0.17868 0.18015 0.18251 0.18542 0.18690 0.18969 0.19158 0.19220 0.19388 0.19660 0.19797 0.19980 0.20215 0.20602 0.21152 0.21328 0.21393 0.21799 0.22038 0.22251 0.22329 0.22892 0.23057 0.23265 0.23326 0.23640 0.23799 0.24009 0.24463 0.24521 0.24955 0.25141 0.25265 0.25465 0.25529 0.25799 0.25944 0.26223 0.26317 0.26364 0.26796 0.26825 0.27109 0.27274 0.27513 0.27665 0.28083 0.28279 0.28498 0.28640 0.28666 0.28806 0.29169 0.29466 0.29601 0.29687 0.29988 0.30370 0.30427 0.30522 0.30976 0.31084 0.31404 0.31440 0.31571 0.31903 0.31919 0.32050 0.32170 0.32354 0.32517 0.32672 0.32772 0.33107 0.33465 0.33594 0.33671 0.33822 0.33921 0.34265 0.34447 0.34528 0.34812 0.35074 0.35228 0.35401 0.35491 0.35675 0.35757 0.35907 0.36151 0.36204 0.36619 0.36643 0.36956 0.37032 0.37220 0.37374 0.37787 0.37964 0.38230 0.38386 0.38649 0.38962 0.39125 0.39402 0.39603 0.39732 0.40066 0.40075 0.40161 0.40491 0.40515 0.40808 0.40956 0.41047 0.41248 0.41481 0.41647 0.41730 0.42100 0.42127 0.42542 0.42573 0.42731 0.43204 0.43329 0.43607 0.43680 0.43813 0.44060 0.44323 0.44449 0.44626 0.44916 0.45081 0.45223 0.45356 0.45633 0.45871 0.46004 0.46267 0.46351 0.46664 0.46870 0.47187 0.47198 0.47411 0.47615 0.47722 0.47997 0.48119 0.48330 0.48504 0.48656 0.49079 0.49354 0.49628 0.49861 0.49940 0.50107 0.50161 0.50557 0.50760 0.51300 0.51455 0.51860 0.52162 0.52271 0.52292 0.52589 0.52773 0.53039 0.53204 0.53470 0.53581 0.53820 0.54118 0.54279 0.54466 0.54608 0.54767 0.54998 0.55359 0.55839 0.55936 0.56112 0.56429 0.56693 0.56815 0.56853 0.57052 0.57345 0.57607 0.57907 0.58239 0.58410 0.58648 0.59055 0.59150 0.59354 0.59572 0.59882 0.60001 0.60312 0.60570 0.60667 0.60867 0.61137 0.61384 0.61632 0.62002 0.62205 0.62395 0.62617 0.62795 0.62955 0.63101 0.63389 0.63444 0.63736 0.63980 0.64118 0.64425 0.64754 0.64860 0.65234 0.65301 0.65622 0.65830 0.66114 0.66396 0.66524 0.66717 0.66934 0.67044 0.67316 0.67427 0.67894 0.68000 0.68074 0.68231 0.68334 0.68565 0.69071 0.69224 0.69553 0.69720 0.69925 0.70085 0.70258 0.70507 0.70647 0.70958 0.71244 0.71317 0.71392 0.71568 0.71643 0.72128 0.72229 0.72346 0.72488 0.72764 0.72949 0.73075 0.73297 0.73498 0.73521 0.73755 0.74057 0.74555 0.74713 0.74902 0.74988 0.75399 0.75499 0.75738 0.75812 0.76187 0.76378 0.76519 0.76647 0.76831 0.76996 0.77359 0.77551 0.77702 0.77837 0.77997 0.78176 0.78226 0.78583 0.78665 0.78836 0.79021 0.79241 0.79371 0.79466 0.79662 0.80077 0.80421 0.80596 0.80817 0.81057 0.81424 0.81549 0.81713 0.81811 0.82338 0.82523 0.82715 0.83016 0.83106 0.83407 0.83862 0.84023 0.84212 0.84702 0.84782 0.84882 0.85371 0.85677 0.85763 0.85825 0.86149 0.86557 0.86753 0.87140 0.87225 0.87452 0.87631 0.87870 0.88239 0.88289 0.88515 0.88683 0.89240 0.89352 0.89674 0.89826 0.89969 0.90632 0.90669 0.90721 0.91165 0.91411 0.91576 0.92101 0.92362 0.92575 0.92979 0.93232 0.93539 0.93625 0.93937 0.94263 0.94627 0.94787 0.95177 0.95645 0.95691 0.95948 0.96109 0.96372 0.96777 0.97213 0.97319 0.97685 0.97886 0.98219 0.98925 0.99064 0.99811 0.99907 1.00390 1.00546 1.00871 1.01194 1.01365 1.02115 1.02234 1.02725 1.02974 1.03066 1.03324 1.03718 1.04374 1.04756 1.05200 1.05287 1.05413 1.05878 1.06027 1.06111 1.06610 1.06812 1.07164 1.07870 1.08146 1.08287 1.08786 1.09322 1.09607 1.09948 1.10433 1.10567 1.10811 1.11310 1.11480 1.11773 1.12451 1.12609 1.13208 1.13331 1.14048 1.14574 1.14777 1.15356 1.15662 1.15988 1.16449 1.17220 1.17708 1.17721 1.18164 1.18708 1.18922 1.19474 1.19843 1.20445 1.20879 1.21515 1.22001 1.22348 1.22938 1.23110 1.23576 1.24072 1.24363 1.25185 1.25741 1.26338 1.26458 1.27041 1.27323 1.27711 1.27981 1.28095 1.28898 1.29027 1.29829 1.30415 1.31015 1.31201 1.31628 1.32147 1.32248 1.33016 1.33200 1.33498 1.34297 1.34623 1.34848 1.35151 1.35207 1.35865 1.36151 1.36677 1.36896 1.37266 1.37626 1.38086 1.38537 1.39107 1.39336 1.40050 1.40560 1.40917 1.41383 1.41932 1.42268 1.42776 1.43182 1.43562 1.43976 1.45031 1.45079 1.45418 1.45935 1.46420 1.47031 1.47146 1.47435 1.48175 1.48302 1.48895 1.50047 1.50268 1.50660 1.51085 1.51198 1.51949 1.52693 1.53091 1.53784 1.54438 1.54835 1.54959 1.54978 1.55657 1.55941 1.57261 1.57525 1.58065 1.58488 1.58658 1.59334 1.60501 1.61166 1.61628 1.61946 1.62905 1.63026 1.63772 1.64976 1.65257 1.65759 1.66191 1.66626 1.67572 1.67649 1.68188 1.68865 1.68987 1.69612 1.70244 1.71067 1.71230 1.72342 1.73144 1.73513 1.74224 1.74799 1.75330 1.75486 1.76427 1.76920 1.77456 1.78859 1.79374 1.79815 1.80422 1.81207 1.81751 1.81881 1.82698 1.83525 1.83646 1.84491 1.84966 1.85485 1.85641 1.86411 1.86741 1.87116 1.87587 1.88029 1.88623 1.88802 1.89282 1.89657 1.90321 1.90652 1.90999 1.91288 1.91881 1.92312 1.92528 1.92684 1.92997 1.93480 1.93850 1.94494 1.94811 1.95114 1.95502 1.95658 1.95956 1.96386 1.96561 1.96875 1.97604 1.98100 1.98311 1.98673 1.98990 1.99357 1.99708 1.99942 2.00682 2.00818 2.01829 2.01979 2.02922 2.03646 2.04080 2.04518 2.05268 2.05438 2.06300 2.06663 2.07241 2.07591 2.07966 2.08373 2.09037 2.09648 2.10609 2.11837 2.12244 2.12293 2.12587 2.13406 2.13753 2.14085 2.14250 2.14472 2.15156 2.15791 2.16484 2.16597 2.17078 2.17518 2.17913 2.18270 2.19023 2.19508 2.19705 2.20104 2.20249 2.20973 2.21471 2.21911 2.22614 2.22747 2.23415 2.24064 2.24382 2.25312 2.25465 2.25822 2.26688 2.27875 2.28269 2.29217 2.29878 2.30536 2.30827 2.31700 2.32111 2.32407 2.32827 2.33532 2.33899 2.34169 2.35073 2.35575 2.36395 2.37064 2.37907 2.38041 2.38939 2.39778 2.40810 2.40997 2.41394 2.42209 2.43096 2.43932 2.44171 2.44824 2.45331 2.46013 2.46449 2.47101 2.47488 2.47859 2.49057 2.49805 2.50200 2.50735 2.51168 2.51693 2.51978 2.52432 2.53213 2.53456 2.54057 2.54607 2.55428 2.55561 2.55995 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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 N N C H C O C H H H O C N C C H H N C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H -0.342112 0.632326 -0.894409 0.314540 0.671447 -0.105066 -0.415531 0.119326 0.155215 0.166075 -0.251387 -0.084493 1.101854 -0.471443 -0.441074 0.203252 0.206226 0.821171 -0.431956 0.928681 0.885432 -0.712797 -0.749587 0.901970 -0.001808 -0.079152 -0.536379 0.918206 0.710838 -0.926995 -0.532569 1.146175 -0.129474 -0.009642 -0.881364 0.046630 0.011645 0.213381 -1.227677 0.115315 0.176042 0.313549 -0.965715 0.236914 0.233083 0.300160 -0.990604 -0.110143 0.327259 0.240605 -1.137490 0.160324 0.153252 0.321522 -1.037721 0.318168 0.154477 0.261527 -0.00000 -0.9951 0.0978 2.5287 2.7192 -159.9065 -161.8505 -171.8840 -7.8865 -2.9585 6.0220 4.6405 2.6965 -7.3370 -7.8865 -2.9585 6.0220 -47.6572 40.2375 -39.6764 -0.8513 -3.0078 -4.6309 13.2855 -32.2450 12.0638 5.3012 -5542.8744 -6138.2159 -5162.2054 1792.5801 1070.4684 1996.0277 -1603.4493 1109.4576 -1567.9706 -2030.0497 -1836.6924 -1763.8559 -479.7088 349.2072 592.9955 GINC-NODE017 QSB14101 2023-06-10T00:00:00.000 0 IMes=N-N=C(H)(CO2Me) 0 1 Version=ES64L-G16RevC.01 HF=-1299.7418511 RMSD=2.089e-09 Dipole=-0.391511,0.0384966,0.9948533 Quadrupole=3.4500883,2.0048002,-5.4548885,-5.8634346,-2.1995838,4.4772215 PG=C01 [X(C24H28N4O2)] 0 0.9302140552 2.6168758493 -1.0025842451 0 -0.1495416077 2.8649932698 -0.7854691214 0 -1.3965602285 3.181716148 -0.5285402631 0 -1.5798966042 4.1629694831 -0.1018089365 0 -2.4348244773 2.200084397 -0.7622367712 0 -3.6342058255 2.6950903479 -0.3928829547 0 -4.7246838715 1.7994127549 -0.526525988 0 -4.5408541185 0.8887305266 0.0591980581 0 -5.6061839025 2.3267896857 -0.1521111138 0 -4.8626770058 1.5131081373 -1.5766105526 0 -2.2948376888 1.0877830951 -1.2307056447 0 0.7741597747 -0.4340019414 0.1792848281 0 1.3169414337 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