Gaussian 16 GINC-W1801 SCA4014 Title CardRequired ES64L-G16RevB.01 15-Aug-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 18 18 32 32 308 (5D, 7F) def2TZVP 48 48 C1[X(C5H10NO2)] C1[X(C5H10NO2)] RB3LYP def2TZVP FOpt #p opt b3lyp scrf=(smd,solvent=water) def2tzvp em=gd3bj 106.059 -1 1 AuxInfo=1/0/N:4,5,1,3,16,2,17,18/E:(1,2)(3,4)(7,8)/CRV:5.3,7.1,8.1/rA:18nCNCCCHHHHHHHHHHC3O1O1/rB:s1;s2;s1;s3;s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;s2;s16;s16;/rC:-1.2128,.5064,.0204;0,-.2968,-.1427;1.2128,.5064,.0204;-2.4637,-.3515,-.0081;2.4637,-.3515,-.008;-1.1874,1.0833,.958;-1.2449,1.2388,-.7907;1.2449,1.2387,-.7909;1.1874,1.0834,.9579;-3.3549,.2657,.1207;-2.5538,-.8873,-.9554;-2.4478,-1.0891,.7988;3.3549,.2657,.1206;2.4478,-1.0891,.7989;2.5538,-.8874,-.9553;-.1418,-.0755,-1.4618;-.2738,1.0775,-1.8613;-.037,-1.1692,-2.0087; g16 Output=diethylamine_DELA-COO.out mem=200GB nprocs=64 #p opt b3lyp scrf=(smd,solvent=water) def2tzvp em=gd3bj 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 14 12 12 12 1 1 1 1 1 1 1 1 1 1 12 16 16 12.0000000 14.0030740 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 12.0000000 15.9949146 15.9949146 0 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 -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 /public23/home/sca4014/opt/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 16 16 2 4 6 7 3 16 5 8 9 10 11 12 13 14 15 17 18 1.4637 1.5171 1.1012 1.0934 1.4637 1.345 1.5171 1.0934 1.1012 1.0917 1.0921 1.0933 1.0917 1.0933 1.0921 1.2273 1.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 4 4 6 1 1 3 2 2 2 5 5 8 1 1 1 10 10 11 3 3 3 13 13 14 2 2 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 4 6 7 6 7 7 3 16 16 5 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 17 18 18 111.7677 111.3001 108.0089 109.3448 109.9159 106.3473 111.9028 86.0833 96.1053 111.7675 108.0092 111.3 109.9158 109.3449 106.3474 110.5615 111.21 110.8316 108.1993 107.8381 108.0786 110.5615 110.8317 111.2099 107.8382 108.1992 108.0786 119.0205 106.3449 134.5288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 4 4 6 6 7 7 2 2 2 6 6 6 7 7 7 1 1 1 16 16 16 1 1 3 3 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 16 16 16 16 5 5 5 5 5 5 5 5 5 3 16 3 16 3 16 10 11 12 10 11 12 10 11 12 5 8 9 5 8 9 17 18 17 18 13 14 15 13 14 15 13 14 15 -174.1823 90.8054 -51.5989 -146.6113 64.7865 -30.2259 179.6835 -60.0926 60.16 55.9908 176.2147 -63.5328 -60.3989 59.8251 -179.9224 174.1769 -64.792 51.5936 -97.6016 23.4296 139.8152 52.1654 -131.0426 -59.4711 117.321 -179.6856 -60.1619 60.0907 60.3966 179.9203 -59.8271 -55.9931 63.5306 -176.2169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 348 A 308 A 488 348 418.6105350567 18 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= 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 54 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00248 0.00371 0.00635 0.00728 0.01635 0.04238 0.05136 0.05494 0.05645 0.05725 0.05785 0.05842 0.06182 0.09902 0.10444 0.13039 0.13681 0.14252 0.15409 0.15826 0.16110 0.16156 0.16319 0.17330 0.20584 0.25493 0.26947 0.29648 0.30518 0.32524 0.33226 0.33461 0.33922 0.34303 0.34403 0.34577 0.34676 0.34881 0.35183 0.35347 0.35871 0.37863 0.45197 0.68434 0.81041 0.89310 0.96563 -6.89478937e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.75717 2.88518 2.06280 2.05852 2.75681 2.62442 2.88541 2.05828 2.06289 2.06551 2.06173 2.06040 2.06552 2.06044 2.06194 2.40302 2.40311 2.01171 1.87145 1.89254 1.91015 1.90527 1.86733 2.06046 2.09669 2.09417 2.01166 1.89080 1.87242 1.90554 1.91004 1.86805 1.91871 1.93482 1.94709 1.88590 1.88445 1.89105 1.91906 1.94737 1.93408 1.88421 1.88627 1.89104 2.05985 2.05788 2.16521 -1.53280 1.34035 0.59859 -2.81145 2.60926 -0.80077 -3.07825 -0.99426 1.11494 1.09446 -3.10474 -0.99554 -0.94393 1.14006 -3.03393 1.51423 -2.62884 -0.61770 -1.35932 0.78080 2.79193 0.15639 -3.00822 3.02434 -0.14027 3.07513 -1.11795 0.99093 0.94290 3.03301 -1.14130 -1.09644 0.99367 3.10254 0.00008 0.00011 -0.00003 0.00001 0.00011 -0.00006 0.00001 -0.00008 -0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00005 0.00001 -0.00004 0.00011 0.00021 -0.00001 -0.00012 -0.00010 -0.00002 0.00003 0.00022 -0.00029 0.00008 0.00015 -0.00006 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00007 -0.00001 -0.00004 -0.00003 -0.00002 0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00026 0.00035 -0.00009 0.00003 0.00008 0.00003 0.00008 0.00001 0.00006 0.00003 0.00002 0.00004 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00006 0.00005 0.00000 0.00006 0.00006 0.00001 0.00001 -0.00001 0.00008 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00008 0.00017 0.00009 0.00018 0.00010 0.00018 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00024 0.00024 0.00024 0.00016 0.00017 0.00016 -0.00018 -0.00021 -0.00009 -0.00013 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00008 0.00017 0.00009 0.00018 0.00010 0.00018 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00024 0.00024 0.00024 0.00016 0.00017 0.00016 -0.00018 -0.00021 -0.00009 -0.00013 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 2.75716 2.88518 2.06280 2.05852 2.75681 2.62440 2.88541 2.05829 2.06288 2.06551 2.06173 2.06040 2.06552 2.06044 2.06194 2.40303 2.40312 2.01171 1.87146 1.89253 1.91015 1.90526 1.86733 2.06049 2.09666 2.09419 2.01166 1.89082 1.87241 1.90554 1.91004 1.86803 1.91872 1.93480 1.94710 1.88590 1.88444 1.89105 1.91906 1.94738 1.93408 1.88421 1.88626 1.89104 2.05983 2.05791 2.16519 -1.53271 1.34052 0.59868 -2.81127 2.60936 -0.80060 -3.07830 -0.99431 1.11488 1.09440 -3.10480 -0.99561 -0.94400 1.13999 -3.03400 1.51447 -2.62859 -0.61746 -1.35915 0.78097 2.79210 0.15621 -3.00843 3.02425 -0.14040 3.07511 -1.11796 0.99092 0.94287 3.03298 -1.14132 -1.09646 0.99365 3.10253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000083 0.000437 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.159700e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 16 16 2 4 6 7 3 16 5 8 9 10 11 12 13 14 15 17 18 1.459 1.5268 1.0916 1.0893 1.4588 1.3888 1.5269 1.0892 1.0916 1.093 1.091 1.0903 1.093 1.0903 1.0911 1.2716 1.2717 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 4 4 6 1 1 3 2 2 2 5 5 8 1 1 1 10 10 11 3 3 3 13 13 14 2 2 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 4 6 7 6 7 7 3 16 16 5 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 17 18 18 115.2626 107.2264 108.4343 109.4436 109.1637 106.9902 118.0555 120.1317 119.9873 115.2599 108.335 107.2817 109.1796 109.4372 107.0311 109.9342 110.857 111.56 108.0541 107.9708 108.349 109.9541 111.576 110.8145 107.9573 108.0752 108.3487 118.0206 117.9076 124.0575 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 4 4 6 6 7 7 2 2 2 6 6 6 7 7 7 1 1 1 16 16 16 1 1 3 3 2 2 2 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 16 16 16 16 5 5 5 5 5 5 5 5 3 16 3 16 3 16 10 11 12 10 11 12 10 11 12 5 8 9 5 8 9 17 18 17 18 13 14 15 13 14 15 13 14 -87.8227 76.7966 34.2966 -161.0841 149.4997 -45.881 -176.3709 -56.9671 63.8812 62.7079 -177.8882 -57.04 -54.0833 65.3205 -173.8312 86.7592 -150.6212 -35.3916 -77.8831 44.7365 159.9661 8.9603 -172.3583 173.2818 -8.0369 176.1919 -64.0536 56.7759 54.0244 173.7789 -65.3917 -62.8216 56.933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0265727724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:4,5,1,3,16,2,17,18/E:(1,2)(3,4)(7,8)/CRV:5.3,7.1,8.1/rA:18nCNCCCHHHHHHHHHHC3O1O1/rB:s1;s2;s1;s3;s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;s2;s16;s16;/rC:-1.2128,.5064,.0204;0,-.2967,-.1427;1.2128,.5064,.0204;-2.4637,-.3515,-.0081;2.4637,-.3515,-.008;-1.1874,1.0833,.958;-1.2449,1.2388,-.7907;1.2449,1.2387,-.7909;1.1874,1.0833,.958;-3.3549,.2657,.1207;-2.5538,-.8873,-.9554;-2.4477,-1.0891,.7988;3.3549,.2657,.1206;2.4477,-1.0891,.7989;2.5538,-.8874,-.9553;-.1418,-.0755,-1.4618;-.2738,1.0775,-1.8613;-.037,-1.1692,-2.0087; 0.000000 1.463700 0.000000 2.425536 1.463700 0.000000 1.517080 2.467977 3.775327 0.000000 3.775320 2.467973 1.517080 4.927379 0.000000 1.101177 2.127437 2.640583 2.149625 4.040053 0.000000 1.093359 2.080239 2.689657 2.151049 4.110335 1.756636 0.000000 2.689707 2.080243 1.093359 4.110348 2.151049 2.999773 2.489741 0.000000 2.640544 2.127437 1.101178 4.040063 2.149627 2.374726 2.999635 1.756638 0.000000 2.157910 3.411882 4.575077 1.091664 5.852621 2.463258 2.495924 4.789082 4.690566 0.000000 2.166369 2.744330 4.133028 1.092136 5.134220 3.067880 2.502158 4.356300 4.641244 1.768960 0.000000 2.162557 2.739672 4.068288 1.093338 5.031629 2.516599 3.064743 4.645569 4.237811 1.765888 1.768966 0.000000 4.575074 3.411880 2.157911 5.852626 1.091664 4.690585 4.789046 2.495909 2.463275 6.709748 6.115580 5.997167 0.000000 4.068261 2.739683 2.162557 5.031643 1.093338 4.237732 4.645539 3.064743 2.516588 5.997152 5.304164 4.895498 1.765888 0.000000 4.133032 2.744308 2.166366 5.134195 1.092135 4.641247 4.356344 2.502167 3.067881 6.115571 5.107649 5.304083 1.768960 1.768966 0.000000 1.918982 1.344997 2.090501 2.753317 2.996352 2.879498 1.842343 2.024854 2.994103 3.597851 2.594901 3.384556 3.853200 3.583824 2.860435 0.000000 2.179155 2.217399 2.465068 3.205015 3.601400 2.963666 1.454333 1.864961 3.175373 3.752377 3.143208 4.061571 4.213539 4.379152 3.560446 1.227294 0.000000 2.882241 2.060196 2.913163 3.249643 3.305247 3.898531 2.956433 2.987332 3.920962 4.195437 2.742888 3.701397 4.254141 3.750063 2.810902 1.227312 2.263878 0.000000 C5H10NO2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:4,5,1,3,16,2,17,18/E:(1,2)(3,4)(7,8)/CRV:5.3,7.1,8.1/rA:18nCNCCCHHHHHHHHHHC3O1O1/rB:s1;s2;s1;s3;s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;s2;s16;s16;/rC:-1.1402,-.7917,.3373;.0779,-.4252,-.3867;1.283,-.7032,.3962;-2.377,-.6358,-.5273;2.5456,-.456,-.4077;-1.0862,-1.8252,.7136;-1.2172,-.1474,1.2172;1.2701,-.0564,1.2776;1.2863,-1.7384,.7714;-3.2722,-.9193,.0294;-2.4968,.3965,-.8631;-2.3162,-1.2754,-1.412;3.4311,-.6744,.1923;2.5746,-1.0969,-1.293;2.606,.5829,-.7392;-.121,.8157,.0926;-.288,.9683,1.2988;-.0205,1.5762,-.8655; 3.2444484 1.7109565 1.5170765 -19.06180 -19.05872 -14.28327 -10.26468 -10.17134 -10.14920 -10.14633 -10.14337 -1.08732 -0.97782 -0.91406 -0.76108 -0.71086 -0.61412 -0.59338 -0.51273 -0.48519 -0.47866 -0.45091 -0.44645 -0.40950 -0.39164 -0.37944 -0.37575 -0.35724 -0.33155 -0.32989 -0.32228 -0.26664 -0.25943 -0.21946 -0.21221 0.04902 0.05603 0.06670 0.08672 0.10684 0.11635 0.11824 0.13296 0.14028 0.14502 0.15544 0.15869 0.16596 0.19317 0.19714 0.20349 0.21448 0.23350 0.24424 0.26947 0.27718 0.27890 0.29144 0.30510 0.32454 0.33648 0.36599 0.38012 0.38534 0.40452 0.41717 0.42621 0.43149 0.43732 0.44446 0.44952 0.45608 0.47023 0.47511 0.47972 0.48386 0.48761 0.49532 0.50832 0.54861 0.55323 0.56083 0.57856 0.59328 0.61139 0.61574 0.63104 0.66366 0.68689 0.68778 0.72378 0.74755 0.75360 0.79796 0.81423 0.85248 0.86002 0.86386 0.89748 0.91413 0.93057 0.93664 0.95515 0.97347 0.98473 1.01099 1.02525 1.07463 1.08533 1.11901 1.13380 1.14372 1.15346 1.18541 1.19580 1.22264 1.23374 1.29784 1.31201 1.36570 1.38210 1.45649 1.48059 1.48868 1.50683 1.51426 1.52122 1.54441 1.55047 1.56195 1.57124 1.57897 1.58507 1.60522 1.60600 1.63734 1.66106 1.69207 1.71144 1.73357 1.74993 1.76840 1.78766 1.80050 1.82455 1.82655 1.84385 1.88798 1.91587 1.94264 1.97239 2.00941 2.01732 2.05262 2.05816 2.08287 2.10733 2.11949 2.13838 2.14971 2.19544 2.22560 2.24971 2.28716 2.29874 2.32139 2.34011 2.35419 2.36118 2.36942 2.39281 2.40146 2.41554 2.42596 2.42912 2.46710 2.47099 2.53307 2.55885 2.56189 2.58583 2.59114 2.60671 2.61663 2.64654 2.66422 2.66857 2.68577 2.70156 2.72610 2.75254 2.76472 2.80519 2.83819 2.85915 2.91089 2.92586 2.95554 2.98186 3.01633 3.03273 3.04161 3.05704 3.07415 3.08741 3.10488 3.11501 3.14870 3.16627 3.17813 3.20950 3.23690 3.24439 3.25820 3.27369 3.27914 3.30971 3.32973 3.33666 3.36265 3.38175 3.40172 3.40792 3.42927 3.47853 3.48399 3.50334 3.51310 3.52242 3.56105 3.58327 3.63540 3.66077 3.68634 3.71748 3.76336 3.77944 3.80310 3.81735 3.83209 3.88400 3.90745 3.92710 3.97262 3.98644 4.01017 4.03475 4.03790 4.10711 4.18007 4.22338 4.23166 4.27380 4.31300 4.32134 4.39748 4.43757 4.46470 4.49989 4.51747 4.57902 4.60823 4.63553 4.66801 4.75557 4.82206 4.82931 4.88013 4.95361 5.02101 5.13242 5.17975 5.25107 5.26041 5.29392 5.36366 5.41956 5.45501 5.51468 5.52613 5.57240 5.58772 5.66364 5.70890 5.78109 5.79206 6.01394 6.15267 6.23896 6.27033 6.40011 6.43400 6.51838 6.56957 6.61561 6.73568 6.86947 6.92025 7.02624 7.08576 7.21783 7.27515 7.60465 22.33291 22.35055 22.55411 22.64518 24.12943 32.58522 44.04203 44.26560 1-A. 0.9902 -6.4536 1.2094 6.6402 -51.5227 -64.5656 -61.8862 0.2896 1.1211 -0.1266 7.8021 -5.2408 -2.5613 0.2896 1.1211 -0.1266 1.7109 -17.8280 0.0396 2.6023 1.4104 4.5871 1.8811 -8.8620 3.7528 1.1749 -799.9335 -362.7156 -235.9729 -3.5533 -1.5749 -0.7845 7.0735 0.0747 -3.0085 -185.7023 -171.4588 -105.3871 -3.2316 1.0600 0.6219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:4,5,1,3,16,2,17,18/E:(1,2)(3,4)(7,8)/CRV:5.3,7.1,8.1/rA:18nCNCCCHHHHHHHHHHC3O1O1/rB:s1;s2;s1;s3;s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;s2;s16;s16;/rC:-1.236,.8084,-.1168;-.0004,.6798,-.8819;1.2625,.6855,-.1517;-1.8258,-.5041,.3937;1.722,-.6756,.3659;-1.0256,1.4655,.729;-1.9743,1.3148,-.7374;2.0323,1.0996,-.8017;1.1487,1.3739,.6878;-2.7777,-.3143,.8963;-2.0107,-1.1937,-.4313;-1.1605,-.992,1.1064;2.7037,-.5833,.8374;1.0298,-1.0774,1.1063;1.8052,-1.3934,-.4517;-.0385,.2421,-2.1994;-1.1749,.1291,-2.7587;1.0677,.0035,-2.7795; 0.000000 1.459033 0.000000 2.501835 1.458842 0.000000 1.526769 2.522131 3.354194 0.000000 3.344373 2.522036 1.526891 3.552065 0.000000 1.091585 2.064864 2.572911 2.152239 3.502178 0.000000 1.089320 2.078595 3.349082 2.146987 4.340655 1.753025 0.000000 3.351944 2.077079 1.089197 4.345740 2.147206 3.439123 4.012886 0.000000 2.579511 2.065445 1.091632 3.529984 2.152299 2.176589 3.433308 1.753428 0.000000 2.159545 3.444422 4.292037 1.093021 4.545211 2.503122 2.443002 5.293200 4.278988 0.000000 2.169672 2.784723 3.784646 1.091020 3.851837 3.064035 2.527404 4.662809 4.222115 1.767532 0.000000 2.177901 2.845042 3.204318 1.090315 2.992805 2.489940 3.063173 4.267166 3.332317 1.766030 1.768634 0.000000 4.285904 3.444405 2.159908 4.551942 1.093025 4.256439 5.288371 2.443253 2.504203 5.488343 4.920145 3.895028 0.000000 3.191616 2.846495 2.178223 2.998579 1.090335 3.291444 4.259909 3.063425 2.489571 3.888925 3.409175 2.191948 1.765898 0.000000 3.769466 2.782700 2.169330 3.832736 1.091130 4.192936 4.658389 2.527597 3.063809 4.897383 3.821146 3.373990 1.767860 1.768736 0.000000 2.468167 1.388785 2.466209 3.236527 3.243738 3.323678 2.652489 2.641404 3.320562 4.170844 3.012823 3.702670 4.174110 3.716192 3.021310 0.000000 2.728510 2.281459 3.612070 3.280569 4.336192 3.738000 2.476041 3.880433 4.338985 4.015557 2.804540 4.024455 5.337003 4.610345 4.064666 1.271624 0.000000 3.611794 2.280151 2.721855 4.324258 3.283725 4.339306 3.891518 2.458435 3.729213 5.329134 4.052629 4.588681 4.012904 4.033582 2.813190 1.271672 2.246196 0.000000 C5H10NO2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:4,5,1,3,16,2,17,18/E:(1,2)(3,4)(7,8)/CRV:5.3,7.1,8.1/rA:18nCNCCCHHHHHHHHHHC3O1O1/rB:s1;s2;s1;s3;s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;s2;s16;s16;/rC:-.5654,1.3302,.6754;.0128,-.0027,.541;-.8751,-1.1524,.6748;-1.1154,1.9349,-.614;-1.5765,-1.5871,-.6099;-1.3653,1.2625,1.4151;.1933,1.9948,1.0869;-.297,-1.988,1.0672;-1.6227,-.8988,1.4289;-1.4666,2.9532,-.4279;-.3427,1.979,-1.383;-1.9536,1.3558,-1.0025;-2.1636,-2.4907,-.427;-2.2531,-.8154,-.9781;-.8494,-1.8084,-1.3928;1.2758,-.162,-.014;1.9681,.882,-.233;1.6782,-1.3454,-.2479; 2.2212602 2.0786775 1.2835963 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= 347 346 347 347 347 MxSgAt= 18 MxSgA2= 18. 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. One-electron integral symmetry used in STVInt 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= 347 347 347 347 347 MxSgAt= 18 MxSgA2= 18. 1 3.89581947e-01 -2.53902922e+00 4.75833205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 6 8 8 -0.064214936 0.026317292 0.100568266 -0.007441936 0.050232914 0.068194106 0.033520654 0.019355838 0.038648723 0.000823993 -0.004434186 0.006514286 -0.000379016 -0.003564342 0.002865846 -0.000338716 -0.006915943 0.005150621 -0.024266298 0.002558456 0.044173888 0.011288005 0.000462219 0.015194438 -0.001450191 -0.004890157 -0.000523640 0.000481681 0.000806708 -0.000943102 -0.001615539 -0.000367882 -0.000276065 -0.002366837 -0.002064862 -0.000719294 -0.000314480 0.000779573 -0.000769838 0.001019414 -0.000272882 -0.000562215 0.000614680 0.000075345 0.000094197 0.034177521 -0.074006283 -0.059988797 0.026166225 0.027015978 -0.127631191 -0.005704225 -0.031087786 -0.089990230 0.127631191 0.034775581 (Enter /public23/home/sca4014/opt/g16/l716.exe) Closed 1 1 1 -402.123414137744 -402.123485757636 -0.000071619893 -402.123486124948 -0.000000367312 -402.123486626854 -0.000000501906 -402.123486669256 -0.000000042402 -402.123486672983 -0.000000003727 -402.123486673330 -0.000000000348 -402.123486673411 -0.000000000081 -402.123486673 8 4.001257411028e+02 -1.749079674864e+03 5.485492199422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 26843545600 LenX= 26843277872 LenY= 26843156327 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. (Enter /public23/home/sca4014/opt/g16/l716.exe) PT59764.300S 2023-08-15T15:28:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C N C C C H H H H H H H H H H C O O -0.159033 -0.239362 -0.084886 -0.376170 -0.372561 0.065330 0.151755 0.104533 0.090879 0.116408 0.114104 0.096029 0.119186 0.102227 0.116128 0.250092 -0.521498 -0.573158 -1.00000 -19.05684 -19.05666 -14.30848 -10.26968 -10.18392 -10.18372 -10.14619 -10.14617 -1.03013 -0.92898 -0.90083 -0.75188 -0.72028 -0.62138 -0.61803 -0.51462 -0.46554 -0.46302 -0.43939 -0.41560 -0.41530 -0.40048 -0.38663 -0.37169 -0.36949 -0.34762 -0.34535 -0.32251 -0.27001 -0.25588 -0.23313 -0.21861 0.04862 0.07387 0.07866 0.08142 0.08597 0.11233 0.11709 0.12241 0.13054 0.14204 0.14279 0.15828 0.18334 0.19131 0.19859 0.21742 0.21973 0.22384 0.23738 0.24916 0.26423 0.27093 0.27229 0.30443 0.33443 0.33576 0.34431 0.36238 0.37446 0.39983 0.40909 0.42109 0.42757 0.43451 0.43634 0.44644 0.45252 0.46828 0.47715 0.47843 0.50443 0.50513 0.51717 0.52297 0.53590 0.55382 0.55551 0.56801 0.58122 0.58180 0.61421 0.61921 0.64201 0.64702 0.64902 0.65088 0.72724 0.73781 0.75378 0.79903 0.80442 0.83234 0.85470 0.87064 0.90159 0.90358 0.90888 0.95672 0.96620 0.98853 1.00561 1.02019 1.04660 1.07903 1.10477 1.12840 1.12895 1.13716 1.14961 1.16790 1.20724 1.21850 1.22695 1.27534 1.37420 1.39078 1.44963 1.45360 1.47678 1.49576 1.51519 1.52585 1.52912 1.54164 1.54793 1.55728 1.57208 1.57245 1.60639 1.60802 1.60940 1.63534 1.64883 1.67819 1.70786 1.71055 1.74538 1.77147 1.77793 1.82292 1.82978 1.84719 1.85164 1.88726 1.89385 1.90918 1.95621 1.96886 1.97763 2.02419 2.02899 2.03374 2.07158 2.08054 2.16521 2.17560 2.19186 2.20487 2.24411 2.26460 2.27889 2.28487 2.30757 2.32818 2.33910 2.37624 2.37658 2.40144 2.40480 2.41550 2.45763 2.46832 2.46992 2.52244 2.52785 2.54499 2.58203 2.58671 2.60628 2.63093 2.63124 2.64734 2.67473 2.68296 2.69573 2.70805 2.71831 2.76323 2.76350 2.76999 2.77392 2.84649 2.89573 2.93781 2.95891 2.97097 2.97512 3.03528 3.04481 3.07793 3.09016 3.09111 3.10625 3.12201 3.12955 3.15630 3.16465 3.17147 3.20258 3.23963 3.24902 3.27328 3.27772 3.29975 3.31698 3.31954 3.36003 3.36144 3.38974 3.39246 3.39491 3.40228 3.43065 3.44338 3.46672 3.50912 3.51031 3.55007 3.55759 3.58062 3.59523 3.62249 3.68591 3.72579 3.78099 3.79567 3.81810 3.85477 3.89898 3.90125 3.94515 3.95517 3.98734 3.99777 4.05349 4.13211 4.19622 4.22970 4.26628 4.27669 4.34137 4.35512 4.40307 4.43614 4.43804 4.45299 4.48302 4.51035 4.58983 4.59137 4.75033 4.82207 4.88669 4.99294 5.03793 5.16235 5.17504 5.18499 5.19250 5.23532 5.26959 5.30667 5.32938 5.34236 5.37140 5.40923 5.55166 5.59139 5.65355 5.66248 5.81573 5.84502 5.96048 6.06238 6.14297 6.18155 6.33741 6.36945 6.45847 6.47736 6.54761 6.80976 6.86663 6.90474 6.95676 7.11725 7.19814 7.31234 22.30133 22.37694 22.53506 22.60996 23.59407 32.81693 43.82329 43.88169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C N C C C H H H H H H H H H H C O O -0.069383 -0.167303 -0.070876 -0.383848 -0.383710 0.109712 0.094686 0.095161 0.109877 0.116661 0.112903 0.118468 0.116636 0.118648 0.112861 0.365106 -0.697875 -0.697725 -1.00000 -4.65721023e+00 5.90009005e-01 8.45153164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.8374 1.4997 2.1482 12.1239 -73.4743 -60.6222 -52.6769 1.6123 2.3519 -0.3737 -11.2165 1.6356 9.5809 1.6123 2.3519 -0.3737 -47.2414 7.2629 1.9225 -19.0838 1.0170 9.9617 -0.5580 0.1015 6.1173 -0.6374 -715.6879 -622.3920 -183.8723 -1.3537 10.9929 11.9499 -0.3537 -4.9729 0.6518 -238.5598 -134.8465 -135.8809 -1.4797 0.8633 -0.2058 (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)|(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)|(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)|(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) 0 1-A -402.1234867 6.918E-9 5.5E-5 1.3815975,7.2938074,-8.6754048,0.3455051,-0.1637821,-0.3464254 C01 [X(C5H10N1O2)] 0.0779769 0.4193554 4.750796 -0.000005075 0.000017925 -0.000108524 -0.000037415 0.000038050 -0.000037457 0.000041113 -0.000064363 0.000015174 -0.000003296 -0.000012896 0.000115900 0.000001723 0.000034371 0.000011837 -0.000066352 0.000005820 -0.000028512 0.000010992 -0.000039231 -0.000077131 -0.000061868 0.000014129 0.000076813 0.000031808 0.000005006 -0.000008404 -0.000003397 -0.000009751 0.000009602 -0.000006279 -0.000006480 0.000007391 -0.000068790 -0.000005830 -0.000005796 0.000001788 0.000005667 -0.000007729 0.000055617 0.000002723 -0.000011629 0.000012587 -0.000021450 0.000012115 0.000075175 0.000080169 0.000164628 0.000011149 0.000056442 0.000062302 0.000010520 -0.000100303 -0.000190582 106.059 AuxInfo=1/0/N:4,5,1,3,16,2,17,18/E:(1,2)(3,4)(7,8)/CRV:5.3,7.1,8.1/rA:18nCNCCCHHHHHHHHHHC3O1O1/rB:s1;s2;s1;s3;s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;s2;s16;s16;/rC:-1.236,.8084,-.1168;-.0004,.6798,-.8819;1.2625,.6855,-.1517;-1.8258,-.5041,.3937;1.722,-.6756,.3659;-1.0256,1.4655,.729;-1.9743,1.3148,-.7374;2.0323,1.0996,-.8017;1.1487,1.3739,.6878;-2.7777,-.3143,.8963;-2.0107,-1.1937,-.4313;-1.1605,-.992,1.1064;2.7037,-.5833,.8374;1.0298,-1.0774,1.1063;1.8052,-1.3934,-.4517;-.0385,.2421,-2.1994;-1.1749,.1291,-2.7587;1.0677,.0035,-2.7795;