Gaussian 16 GINC-CIBELES2-329 APULGAR Optimization oxolinic_acid CONF1 water EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 68 68 484 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C13H11NO5)] C1[X(C13H11NO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 250.14279999999985 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0288,-.5587,.1225;3.6879,1.6917,-.1321;-1.3721,2.4646,-.1761;-3.9875,1.8708,-.1192;-4.5699,-.2626,.1063;-.7149,-1.5347,.2972;.3753,-.6853,.1755;.1492,.689,.0165;1.6852,-1.2056,.222;-.5419,-2.99,.3928;2.7063,-.3089,.1086;2.4922,1.0591,-.0464;1.2391,1.5806,-.0954;-1.951,-1.0506,.2285;-1.205,1.2517,-.0394;-2.265,.2769,.0706;4.6953,.6941,-.0256;-.2998,-3.6397,-.9542;-3.7009,.5851,.0242;1.8945,-2.2577,.3406;.2602,-3.203,1.0965;-1.4492,-3.3849,.8437;1.0659,2.6405,-.2154;-2.7371,-1.7877,.3121;5.3026,.6801,-.9318;5.3157,.8839,.8517;-.187,-4.7147,-.8177;-1.1433,-3.4716,-1.6236;.6017,-3.2702,-1.4418;-4.9513,1.9742,-.1469; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013626/Gau-411.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013626/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A4/oxolinic_acid/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 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 Optimization oxolinic_acid CONF1 water 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 17 17 18 18 18 11 17 12 17 15 19 30 19 7 10 14 8 9 13 15 11 20 18 21 22 12 13 23 16 24 16 19 25 26 27 28 29 1.346 1.4268 1.3554 1.4217 1.2319 1.325 0.9698 1.2167 1.3875 1.4686 1.3293 1.4018 1.4102 1.4126 1.4675 1.3637 1.0792 1.5151 1.088 1.0874 1.3933 1.3582 1.0806 1.3733 1.0809 1.4442 1.4694 1.091 1.0911 1.0894 1.0899 1.0894 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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 12 19 7 7 10 6 6 8 7 7 13 7 7 11 6 6 6 18 18 21 1 1 9 2 2 11 8 8 12 6 6 16 3 3 8 14 14 15 1 1 1 2 2 25 10 10 10 27 27 28 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 17 30 10 14 14 8 9 9 13 15 15 11 20 20 18 21 22 21 22 22 9 12 12 11 13 13 12 23 23 16 24 24 8 16 16 15 19 19 2 25 26 25 26 26 27 28 29 28 29 29 5 16 16 107.1532 107.0289 108.753 121.3184 120.2091 118.2839 118.9077 120.0713 121.0195 120.2191 121.9438 117.8371 116.7533 122.9233 120.3234 112.7013 108.8449 106.7732 111.9142 110.2547 106.0098 127.7951 109.5344 122.6704 109.2498 129.2302 121.5198 117.8175 120.2785 121.904 124.7979 115.0798 120.1216 120.4546 124.9894 114.5553 119.5626 115.4589 124.9783 107.0332 109.5687 109.5703 109.9487 109.94 110.7056 109.1644 110.869 112.6228 108.0176 107.7642 108.2536 121.9308 114.7256 123.3434 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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 17 17 11 11 11 17 17 12 12 12 30 30 10 10 14 14 7 7 7 14 14 14 7 7 10 10 6 6 9 9 6 6 8 8 7 7 15 15 7 7 13 13 7 7 20 20 6 6 6 21 21 21 22 22 22 1 1 9 9 2 2 11 11 6 6 24 24 3 3 8 8 14 14 15 15 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 11 11 17 17 17 12 12 17 17 17 19 19 7 7 7 7 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 9 12 2 25 26 11 13 1 25 26 5 16 8 9 8 9 18 21 22 18 21 22 16 24 16 24 13 15 13 15 11 20 11 20 12 23 12 23 3 16 3 16 1 12 1 12 27 28 29 27 28 29 27 28 29 2 13 2 13 8 23 8 23 15 19 15 19 14 19 14 19 4 5 4 5 -179.9194 0.1487 -0.2153 -119.3988 118.9587 -0.1139 -179.9705 0.2012 119.1391 -118.7338 -0.3274 179.5048 176.641 -3.8032 1.7183 -178.7259 -79.6516 45.1163 159.1481 95.366 -139.8661 -25.8343 -1.5869 178.7308 -176.6617 3.656 179.3119 -0.6774 -0.2396 179.7711 -179.3802 0.6234 0.1661 -179.8303 0.143 -179.8344 -179.8672 0.1553 179.7872 -0.5053 -0.2023 179.5051 -179.9278 -0.0041 0.0687 179.9924 -179.6052 -60.7273 60.7413 57.3228 176.2007 -62.3307 -60.4085 58.4693 179.9379 -0.0226 179.8471 -179.9587 -0.0889 179.8585 -0.1645 0.0172 179.9942 0.3091 -179.8387 179.9764 -0.1714 -179.5979 0.565 0.71 -179.1272 179.5499 -0.6206 -0.607 179.2224 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|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|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 503 A 484 A 772 503 1421.9105297580 30 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=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. One-electron integral symmetry used in STVInt NBasis= 484 RedAO= T EigKep= 1.69D-06 NBF= 484 NBsUse= 480 1.00D-06 EigRej= 7.72D-07 NBFU= 480 Berny optimization. local minimum Step number 36 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00223 0.00388 0.00566 0.00991 0.01294 0.01560 0.01743 0.01869 0.02024 0.02116 0.02198 0.02226 0.02334 0.02345 0.02349 0.02453 0.02543 0.02584 0.04446 0.04546 0.05139 0.05637 0.05894 0.06828 0.07614 0.09357 0.09617 0.11574 0.11822 0.12898 0.14639 0.15489 0.15826 0.16010 0.16044 0.16092 0.16140 0.19799 0.21847 0.22583 0.23006 0.23294 0.23729 0.24027 0.24707 0.24784 0.24939 0.25195 0.26074 0.28468 0.30650 0.32052 0.33011 0.34576 0.34750 0.34829 0.34908 0.34927 0.35011 0.35192 0.35537 0.35904 0.36071 0.36116 0.37196 0.37721 0.39342 0.39988 0.40743 0.41690 0.44230 0.46153 0.46536 0.47582 0.50049 0.50748 0.51074 0.51483 0.53537 0.54269 0.58881 0.72136 0.88134 -2.04874903e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.58632 2.73353 2.60374 2.72178 2.36331 2.54760 1.83711 2.31816 2.64571 2.80899 2.52435 2.67345 2.67461 2.67992 2.78356 2.58618 2.03865 2.87881 2.05735 2.05734 2.64412 2.57664 2.04237 2.61450 2.04306 2.73990 2.78318 2.05503 2.06576 2.06486 2.06509 2.06329 1.84287 1.84127 1.87929 2.12133 2.09545 2.06212 2.07411 2.09740 2.11165 2.09490 2.12712 2.06117 2.03858 2.14612 2.09846 1.95797 1.89135 1.85734 1.95383 1.93228 1.86614 2.22789 1.91361 2.14126 1.90768 2.25222 2.12271 2.05728 2.09507 2.13083 2.17973 2.01696 2.08649 2.10093 2.17933 2.00292 2.08692 2.00463 2.19163 1.86069 1.90765 1.90133 1.91233 1.91107 1.96766 1.90493 1.92705 1.94965 1.89418 1.89086 1.89604 2.10864 2.01111 2.16342 -2.98416 0.18868 -0.30842 -2.37394 1.75231 -0.20079 2.97754 0.31215 2.37461 -1.74216 0.00558 -3.14025 3.05354 -0.09556 0.01310 -3.13600 -1.37397 0.79199 2.79354 1.66834 -2.44889 -0.44734 -0.01801 3.12256 -3.06184 0.07873 3.13626 -0.00477 0.00224 -3.13879 -3.13275 0.01628 0.00118 -3.13298 -0.00299 3.13331 3.13806 -0.00882 3.13830 0.00047 -0.00274 -3.14057 -3.11051 -0.00389 0.02386 3.13047 -3.13996 -1.05925 1.05268 1.01246 3.09317 -1.07808 -1.06795 1.01276 3.12470 0.00732 3.11541 -3.10487 0.00322 3.10126 -0.03492 0.00039 -3.13580 0.01341 -3.12544 -3.12712 0.01721 3.14140 -0.00325 -0.00415 3.13439 -3.06368 0.07352 0.08084 -3.06514 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00007 -0.00005 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00011 -0.00013 0.00021 0.00022 0.00022 0.00013 0.00011 -0.00021 -0.00022 -0.00022 0.00004 0.00008 0.00003 0.00004 0.00002 0.00004 0.00005 0.00002 0.00003 0.00005 0.00003 0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00025 -0.00020 -0.00020 -0.00015 2.58632 2.73354 2.60374 2.72180 2.36331 2.54760 1.83711 2.31816 2.64570 2.80900 2.52434 2.67345 2.67462 2.67993 2.78358 2.58618 2.03865 2.87880 2.05735 2.05734 2.64410 2.57665 2.04237 2.61452 2.04306 2.73990 2.78317 2.05503 2.06575 2.06486 2.06509 2.06329 1.84291 1.84131 1.87928 2.12132 2.09546 2.06213 2.07411 2.09739 2.11165 2.09488 2.12711 2.06119 2.03858 2.14612 2.09846 1.95797 1.89135 1.85738 1.95381 1.93228 1.86613 2.22788 1.91362 2.14125 1.90768 2.25222 2.12271 2.05729 2.09507 2.13082 2.17974 2.01696 2.08649 2.10094 2.17931 2.00292 2.08691 2.00463 2.19164 1.86068 1.90765 1.90134 1.91233 1.91108 1.96766 1.90494 1.92705 1.94964 1.89418 1.89086 1.89605 2.10864 2.01113 2.16341 -2.98428 0.18855 -0.30820 -2.37372 1.75253 -0.20066 2.97765 0.31194 2.37438 -1.74238 0.00561 -3.14017 3.05356 -0.09552 0.01312 -3.13596 -1.37392 0.79201 2.79357 1.66839 -2.44887 -0.44731 -0.01805 3.12256 -3.06188 0.07873 3.13627 -0.00475 0.00223 -3.13879 -3.13276 0.01627 0.00118 -3.13297 -0.00298 3.13332 3.13806 -0.00883 3.13827 0.00042 -0.00276 -3.14060 -3.11053 -0.00390 0.02384 3.13047 -3.13998 -1.05927 1.05267 1.01246 3.09317 -1.07808 -1.06792 1.01279 3.12472 0.00732 3.11543 -3.10489 0.00322 3.10128 -0.03490 0.00038 -3.13580 0.01342 -3.12539 -3.12716 0.01722 3.14142 -0.00329 -0.00411 3.13437 -3.06393 0.07332 0.08064 -3.06529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000568 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.319335e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 17 17 18 18 18 11 17 12 17 15 19 30 19 7 10 14 8 9 13 15 11 20 18 21 22 12 13 23 16 24 16 19 25 26 27 28 29 1.3686 1.4465 1.3778 1.4403 1.2506 1.3481 0.9722 1.2267 1.4 1.4865 1.3358 1.4147 1.4153 1.4182 1.473 1.3685 1.0788 1.5234 1.0887 1.0887 1.3992 1.3635 1.0808 1.3835 1.0811 1.4499 1.4728 1.0875 1.0932 1.0927 1.0928 1.0918 -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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 12 19 7 7 10 6 6 8 7 7 13 7 7 11 6 6 6 18 18 21 1 1 9 2 2 11 8 8 12 6 6 16 3 3 8 14 14 15 1 1 1 2 2 25 10 10 10 27 27 28 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 17 30 10 14 14 8 9 9 13 15 15 11 20 20 18 21 22 21 22 22 9 12 12 11 13 13 12 23 23 16 24 24 8 16 16 15 19 19 2 25 26 25 26 26 27 28 29 28 29 29 5 16 16 105.5886 105.4969 107.6753 121.543 120.0607 118.151 118.8379 120.1721 120.9886 120.0287 121.8749 118.0964 116.8018 122.9638 120.2331 112.1832 108.3662 106.418 111.946 110.7114 106.9222 127.6486 109.6417 122.6849 109.3019 129.0426 121.6222 117.8733 120.0386 122.0873 124.8895 115.5632 119.5473 120.3742 124.8665 114.759 119.5715 114.8569 125.5714 106.6099 109.3004 108.9383 109.5683 109.4965 112.7386 109.1443 110.4118 111.7066 108.5286 108.3383 108.6353 120.8161 115.2283 123.9551 -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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 17 17 11 11 11 17 17 12 12 12 30 30 10 10 14 14 7 7 7 14 14 14 7 7 10 10 6 6 9 9 6 6 8 8 7 7 15 15 7 7 13 13 7 7 20 20 6 6 6 21 21 21 22 22 22 1 1 9 9 2 2 11 11 6 6 24 24 3 3 8 8 14 14 15 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 11 11 17 17 17 12 12 17 17 17 19 19 7 7 7 7 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 9 12 2 25 26 11 13 1 25 26 5 16 8 9 8 9 18 21 22 18 21 22 16 24 16 24 13 15 13 15 11 20 11 20 12 23 12 23 3 16 3 16 1 12 1 12 27 28 29 27 28 29 27 28 29 2 13 2 13 8 23 8 23 15 19 15 19 14 19 14 19 4 5 4 -170.98 10.8108 -17.671 -136.0168 100.4001 -11.5043 170.6003 17.8849 136.0549 -99.8186 0.3195 -179.9233 174.9548 -5.475 0.7503 -179.6795 -78.7228 45.3775 160.058 95.5886 -140.3111 -25.6305 -1.032 178.9095 -175.4307 4.5107 179.6947 -0.2731 0.1282 -179.8396 -179.4933 0.9329 0.0675 -179.5063 -0.1712 179.5255 179.7978 -0.5056 179.8116 0.0269 -0.1568 -179.9414 -178.2192 -0.2232 1.3669 179.363 -179.9066 -60.6907 60.3143 58.0098 177.2257 -61.7693 -61.1889 58.027 179.0319 0.4194 178.4998 -177.896 0.1844 177.6893 -2.0007 0.0221 -179.6679 0.7684 -179.0745 -179.1709 0.9862 179.9888 -0.1864 -0.2376 179.5872 -175.5362 4.2125 4.6317 -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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0283342044 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 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0288,-.5587,.1225;3.6879,1.6917,-.1321;-1.3721,2.4646,-.176;-3.9875,1.8708,-.1191;-4.5699,-.2626,.1063;-.7149,-1.5347,.2972;.3753,-.6852,.1755;.1492,.689,.0165;1.6852,-1.2056,.2219;-.5419,-2.99,.3928;2.7063,-.3089,.1086;2.4922,1.0591,-.0464;1.2391,1.5806,-.0954;-1.951,-1.0506,.2285;-1.205,1.2517,-.0394;-2.265,.2769,.0706;4.6953,.6941,-.0256;-.2998,-3.6397,-.9542;-3.7009,.5851,.0242;1.8945,-2.2577,.3406;.2602,-3.203,1.0965;-1.4492,-3.3849,.8437;1.0659,2.6405,-.2154;-2.7371,-1.7877,.3121;5.3026,.6801,-.9318;5.3157,.8839,.8517;-.187,-4.7147,-.8177;-1.1433,-3.4716,-1.6236;.6017,-3.2702,-1.4418;-4.9513,1.9742,-.147; 0.000000 2.290282 0.000000 6.196698 5.118863 0.000000 8.379828 7.677472 2.682547 0.000000 8.603772 8.489210 4.212241 2.222914 0.000000 4.846221 5.475286 4.080474 4.741364 4.063915 0.000000 3.656027 4.088703 3.619194 5.065013 4.963719 1.387466 0.000000 4.076687 3.681013 2.346067 4.304304 4.814887 2.402178 1.401794 0.000000 2.433281 3.539842 4.793279 6.462163 6.326787 2.423725 1.410176 2.447654 0.000000 5.184111 6.331226 5.546627 5.980082 4.872932 1.468623 2.490029 3.762197 2.858838 0.000000 1.345959 2.241391 4.940291 7.043402 7.276309 3.639077 2.362090 2.746468 1.363667 4.221317 0.000000 2.237663 1.355426 4.113973 6.530710 7.186302 4.139042 2.751941 2.372886 2.419148 5.078751 1.393335 0.000000 3.522312 2.451580 2.757939 5.234685 6.097732 3.698347 2.440025 1.412595 2.839502 4.929573 2.400957 1.358154 0.000000 6.000884 6.280661 3.585392 3.578073 2.737609 1.329261 2.355407 2.735275 3.639451 2.402881 4.717466 4.926258 4.147851 0.000000 5.540472 4.913548 1.231930 2.851597 3.692751 2.849156 2.509099 1.467543 3.802629 4.314910 4.213775 3.702245 2.466812 2.434880 0.000000 6.349242 6.122057 2.375693 2.354422 2.367439 2.395041 2.812156 2.449707 4.221937 3.707522 5.005840 4.822489 3.742453 1.373254 1.444230 0.000000 1.426760 1.421743 6.322192 8.762613 9.315325 5.860189 4.539246 4.546270 3.568007 6.416770 2.231588 2.233210 3.568735 6.876096 5.926607 6.973419 0.000000 5.421129 6.708336 6.246473 6.683015 5.546495 2.483876 3.234379 4.458938 3.353893 1.515051 4.610933 5.540652 5.509820 3.290772 5.057937 4.500313 6.677955 0.000000 7.814514 7.472860 2.999328 1.324998 1.216720 3.672128 4.272318 3.851530 5.679430 4.785063 6.469846 6.211634 5.040764 2.404079 2.584156 1.469359 8.397048 5.511320 0.000000 2.736595 4.363127 5.765189 7.200949 6.769329 2.708101 2.192647 3.440082 1.079233 2.544629 2.123773 3.392352 3.918185 4.032067 4.697599 4.878413 4.085450 2.898581 6.284172 0.000000 4.705671 6.100565 6.033710 6.727875 5.740752 2.091165 2.683413 4.040639 2.604833 1.088041 3.916036 4.945108 5.026176 3.205581 4.825138 4.420334 6.009693 2.170177 5.584847 2.033769 0.000000 6.206131 7.287945 5.938249 5.915464 4.475646 2.064258 3.326225 4.453790 3.867877 1.087447 5.222122 6.006386 5.724151 2.465674 4.726313 3.830486 7.426209 2.149106 4.637164 3.564344 1.737534 0.000000 4.373552 2.789631 2.444648 5.112566 6.347702 4.567991 3.419111 2.168512 3.920109 5.887030 3.390405 2.136257 1.080612 4.787745 2.667749 4.094282 4.122724 6.469365 5.196602 4.998776 6.042943 6.614637 0.000000 6.879218 7.320124 4.492635 3.890284 2.393218 2.038000 3.304751 3.814751 4.461336 2.504175 5.644365 5.964782 5.227061 1.080932 3.421839 2.131687 7.843050 3.312739 2.577272 4.655504 3.406172 2.119502 5.860917 0.000000 2.066057 2.066396 6.950282 9.401208 9.971496 6.528825 5.231401 5.239882 4.239361 7.027161 2.966647 2.970809 4.245235 7.546836 6.593305 7.644279 1.090981 7.074418 9.054579 4.675855 6.679645 8.078537 4.722893 8.501366 0.000000 2.066159 2.066371 6.948438 9.405579 9.979679 6.521143 5.227468 5.237176 4.235938 7.037652 2.963756 2.968038 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0.000000 C13H11NO5 C1 1 C1 1 C1 1 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0511,.5419,-.0962;3.72,-1.7272,.2194;-1.3728,-2.5477,.2254;-4.0306,-1.9476,.1971;-4.6029,.1681,-.2641;-.7389,1.4858,-.3105;.367,.6378,-.177;.1465,-.7476,.0063;1.6791,1.1654,-.2348;-.5816,2.9615,-.3946;2.7091,.2734,-.1069;2.5024,-1.0981,.0777;1.2485,-1.6304,.1378;-1.9763,.9864,-.2491;-1.2103,-1.318,.0659;-2.282,-.3521,-.0778;4.7058,-.7466,-.1561;-.3452,3.5935,.9712;-3.7218,-.6614,-.0631;1.8839,2.2165,-.3656;.2267,3.1813,-1.09;-1.4975,3.3436,-.8423;1.0801,-2.6877,.2855;-2.7759,1.7081,-.3427;5.5279,-.7655,.5555;5.0317,-.9315,-1.1831;-.2386,4.6744,.8523;-1.1928,3.3988,1.6331;.5612,3.2087,1.4428;-4.9993,-2.0281,.1788; 0.6782608 0.2488702 0.1861083 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= 501 501 501 501 501 MxSgAt= 30 MxSgA2= 30. 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 NBasis= 484 RedAO= T EigKep= 1.85D-06 NBF= 484 NBsUse= 480 1.00D-06 EigRej= 8.82D-07 NBFU= 480 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= 501 501 501 501 501 MxSgAt= 30 MxSgA2= 30. 1 2.79490646e+00 3.62858798e+00 -3.39586527e-01 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009767950 -0.013516154 0.001444049 0.004362735 0.015469445 -0.001880016 -0.003066720 0.024995440 -0.002691653 -0.004036765 0.016287535 -0.001821992 -0.014577575 -0.010818217 0.001041366 -0.000095574 -0.001464069 0.000919035 0.004161993 -0.001673614 0.000411825 -0.001256288 0.005214846 -0.000494821 0.001499536 -0.004967448 0.000949541 -0.000438289 -0.007196762 0.003962545 -0.008697920 -0.000950637 0.000090440 -0.008023462 -0.001925345 0.000257791 -0.000199394 0.004976652 -0.000517260 -0.005791131 -0.005261860 0.000749685 0.003699470 -0.018306322 0.001603291 -0.001949345 0.003615414 -0.000370524 0.015198463 0.002177476 -0.000325259 0.001086271 -0.002706044 -0.003847192 0.014279993 -0.005178599 0.000910213 0.000369351 0.000571095 -0.000226158 0.001022865 0.000309692 0.000110894 -0.001330554 -0.000193577 0.000211899 -0.000357088 0.000083909 -0.000055205 -0.000950857 0.000715009 -0.000257616 -0.000912071 -0.000286263 -0.001415813 -0.000934977 0.000022995 0.001484358 0.000168753 -0.002384432 0.000585192 -0.001947444 0.000939868 -0.000771215 0.001499745 0.001554556 0.000093567 -0.002551670 -0.000104592 -0.000150969 0.024995440 0.005841590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -933.205707923486 -933.205714407973 -0.000006484487 -933.205714436165 -0.000000028192 -933.205714488961 -0.000000052796 -933.205714493266 -0.000000004305 -933.205714493761 -0.000000000495 -933.205714493779 -0.000000000018 -933.205714493773 0.000000000005 -933.205714494 8 9.295170921083e+02 -5.005238817624e+03 1.730557964852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246209264 LenY= 4245955752 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT154369.300S 2022-07-19T18:01:52.000 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.214246 -0.226764 -0.515233 -0.257975 -0.475054 0.335562 -0.187428 1.230017 -0.457520 -0.297066 -0.068692 -0.181272 -0.683885 -0.896898 -0.389812 0.921181 0.064612 -0.397052 0.518687 0.186943 0.191845 0.184502 0.168538 0.193651 0.204621 0.204713 0.167529 0.160396 0.162261 0.353838 -0.00000 -19.18484 -19.18104 -19.17435 -19.12052 -19.09695 -14.39848 -10.32186 -10.29163 -10.26480 -10.25796 -10.25037 -10.24826 -10.24474 -10.21699 -10.20103 -10.19613 -10.19605 -10.19293 -10.16267 -1.14165 -1.11731 -1.05201 -1.02956 -1.02500 -1.01091 -0.88143 -0.82943 -0.79160 -0.77807 -0.76112 -0.70650 -0.69086 -0.65790 -0.65170 -0.62936 -0.61057 -0.58663 -0.55493 -0.53568 -0.52647 -0.51658 -0.49870 -0.49514 -0.48059 -0.47578 -0.47026 -0.46471 -0.45231 -0.44686 -0.43689 -0.43083 -0.41736 -0.41046 -0.40854 -0.40717 -0.39626 -0.38606 -0.38099 -0.36788 -0.36525 -0.35805 -0.33808 -0.32284 -0.30118 -0.27554 -0.26458 -0.24971 -0.22648 -0.06149 -0.05991 -0.00846 0.00435 0.01345 0.01462 0.01948 0.03051 0.03154 0.03293 0.04022 0.04703 0.04769 0.05321 0.05417 0.06093 0.07161 0.07690 0.07823 0.08170 0.08611 0.08879 0.09287 0.10627 0.10853 0.11247 0.11689 0.11829 0.12378 0.12843 0.13069 0.13159 0.14008 0.14294 0.14804 0.15052 0.15679 0.15885 0.16450 0.17096 0.17689 0.17787 0.18090 0.18521 0.18942 0.19271 0.19575 0.19641 0.20004 0.20335 0.20932 0.21198 0.21397 0.21665 0.21949 0.22233 0.22678 0.23283 0.23611 0.24086 0.24237 0.24470 0.25033 0.25242 0.25555 0.26267 0.26472 0.26678 0.27202 0.27252 0.27983 0.28135 0.28677 0.29055 0.29129 0.29446 0.29962 0.30075 0.30739 0.30971 0.31255 0.31582 0.32136 0.32275 0.32523 0.33022 0.33226 0.33780 0.34801 0.35692 0.35836 0.36742 0.36792 0.37241 0.37648 0.39538 0.40174 0.40837 0.41102 0.42756 0.43067 0.43561 0.44086 0.44732 0.46087 0.47351 0.48061 0.48985 0.49293 0.49937 0.51682 0.52592 0.54084 0.54720 0.54935 0.56298 0.57099 0.58254 0.58864 0.59644 0.60261 0.61288 0.61307 0.62315 0.62834 0.63638 0.64128 0.64539 0.64695 0.65592 0.66233 0.66930 0.67922 0.68436 0.68768 0.69793 0.70212 0.70527 0.71384 0.71755 0.72841 0.73556 0.74767 0.75163 0.75885 0.76633 0.77678 0.78733 0.79806 0.80854 0.84487 0.85885 0.86899 0.87937 0.88969 0.90096 0.90718 0.91636 0.92779 0.94255 0.94908 0.95629 0.96311 0.96935 0.97826 0.98239 0.98695 1.01277 1.01797 1.02016 1.03189 1.04505 1.05354 1.05444 1.06214 1.07284 1.07933 1.08736 1.09430 1.10369 1.12677 1.13723 1.14589 1.14976 1.15294 1.16993 1.18271 1.18689 1.20367 1.21750 1.21979 1.22615 1.24187 1.25440 1.26525 1.26920 1.27698 1.28197 1.30265 1.31914 1.33095 1.35484 1.36564 1.37693 1.39614 1.45163 1.45559 1.46439 1.47706 1.47792 1.49572 1.51051 1.51469 1.52418 1.52893 1.53258 1.54677 1.54792 1.56318 1.56788 1.58239 1.58944 1.60634 1.60816 1.61272 1.62373 1.62727 1.65129 1.65528 1.67277 1.69121 1.70337 1.71320 1.72565 1.73062 1.74530 1.75102 1.75653 1.78230 1.78793 1.79661 1.80494 1.81306 1.83419 1.84233 1.85669 1.87959 1.88315 1.89137 1.90283 1.91038 1.91814 1.93310 1.94144 1.95779 1.97787 1.98910 1.99269 2.02854 2.03514 2.04076 2.04282 2.06618 2.08552 2.09420 2.12031 2.13224 2.14708 2.15611 2.16770 2.19756 2.22199 2.23462 2.25939 2.28323 2.29935 2.31494 2.33464 2.34807 2.37623 2.38230 2.44057 2.44286 2.46990 2.48061 2.49675 2.50208 2.52045 2.53926 2.57526 2.59002 2.60441 2.60917 2.61910 2.63032 2.63684 2.64598 2.66969 2.68054 2.69945 2.70314 2.71450 2.74850 2.75293 2.77802 2.78092 2.79146 2.81391 2.82297 2.82589 2.83168 2.85235 2.85803 2.86405 2.88375 2.89394 2.91067 2.91493 2.92925 2.93599 2.96002 2.96365 2.98167 3.00369 3.02450 3.02546 3.06466 3.07104 3.08167 3.09215 3.10804 3.15030 3.15475 3.17221 3.18489 3.20282 3.20765 3.23130 3.27480 3.32094 3.32187 3.33285 3.34389 3.34832 3.36641 3.40788 3.43051 3.48734 3.54317 3.58157 3.59386 3.62812 3.64283 3.67777 3.71168 3.71673 3.78823 3.80572 3.81706 3.82934 3.84090 3.85699 3.87495 3.91939 3.97666 3.99312 4.06696 4.08394 4.14599 4.15378 4.23113 4.23863 4.25653 4.31867 4.51966 4.84398 4.91781 4.95477 4.99808 5.02898 5.04377 5.07414 5.16922 5.20282 5.25446 5.34151 5.42938 5.43493 5.61002 5.64280 5.77072 5.79482 5.85436 23.56370 23.76135 23.77818 23.83318 23.88112 23.90274 23.91299 23.93024 23.98121 24.00195 24.07220 24.12573 24.18560 35.61510 49.86784 49.90622 49.97284 50.02479 50.06404 1-A. 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.225774 -0.235260 -0.519640 -0.270435 -0.465943 0.325709 -0.230845 1.196440 -0.410691 -0.273850 -0.032088 -0.167340 -0.674874 -0.875810 -0.382620 0.979340 0.034865 -0.404300 0.430966 0.189126 0.193196 0.186925 0.173096 0.197928 0.207750 0.212241 0.169086 0.161303 0.163194 0.348306 -0.00000 2.72412999e+00 3.81572535e+00 -5.28946839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9240 9.6986 -1.3444 11.9922 -103.1333 -109.4822 -109.2528 -6.3223 -4.0181 0.8733 4.1561 -2.1927 -1.9634 -6.3223 -4.0181 0.8733 152.8107 104.9905 -1.0045 -4.3770 -60.8289 1.9768 3.1193 0.3833 -11.7882 1.6019 -4262.0928 -1935.7633 -207.4560 201.5996 -118.0395 -47.1753 -10.3569 -5.6867 -4.4329 -1117.0364 -822.0981 -366.0364 17.4065 3.7700 -1.2401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -933.2057145 6.106E-9 5.754E-6 3.1418834,-1.5854199,-1.5564635,4.737715,2.9006531,0.587256 C01 [X(C13H11N1O5)] 2.7493332 -3.8024039 0.4932752 -0.000000017 0.000009690 0.000011551 -0.000003575 0.000000270 0.000005988 -0.000007205 0.000000568 -0.000009918 -0.000004610 -0.000003896 -0.000016274 0.000000100 -0.000005271 -0.000012097 0.000002656 0.000003824 -0.000000274 -0.000003787 0.000000031 0.000002717 -0.000003464 -0.000000995 -0.000003900 0.000000622 0.000000820 0.000004913 -0.000000011 -0.000000169 0.000004421 -0.000002330 0.000007344 0.000004351 -0.000001954 -0.000001074 0.000000580 -0.000000062 0.000002039 -0.000001268 0.000000674 -0.000003465 -0.000005653 -0.000001843 -0.000003628 -0.000006744 -0.000004253 0.000000660 -0.000008409 0.000006446 0.000004202 0.000008909 0.000006724 -0.000002909 0.000007283 -0.000001565 -0.000004567 -0.000015287 0.000001236 0.000002134 0.000007808 -0.000000798 0.000001513 0.000004409 0.000002635 -0.000002775 0.000002866 -0.000003018 -0.000000182 -0.000004597 0.000000645 -0.000002059 -0.000004064 0.000000243 0.000004935 0.000011058 -0.000003798 0.000008697 0.000009414 0.000007197 -0.000002115 0.000007602 0.000007791 -0.000005061 0.000003934 0.000007827 -0.000002023 0.000007811 -0.000002507 -0.000006537 -0.000017128 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0712,-.5784,.0115;3.7249,1.6885,-.3034;-1.371,2.4863,-.2297;-4.0253,1.8744,-.1577;-4.5806,-.2429,.3171;-.7105,-1.5432,.3044;.3894,-.6905,.1514;.1597,.6935,-.0312;1.7045,-1.2121,.1894;-.5453,-3.018,.389;2.7283,-.3158,.0432;2.5125,1.0543,-.141;1.2555,1.5809,-.1822;-1.951,-1.0494,.2618;-1.2004,1.2577,-.0703;-2.2653,.2873,.0925;4.721,.7131,.0583;-.3279,-3.6519,-.9791;-3.7066,.5901,.1002;1.9161,-2.262,.3191;.275,-3.2326,1.0718;-1.4521,-3.4032,.8521;1.08,2.6371,-.3293;-2.7457,-1.7744,.3696;5.5315,.7341,-.6664;5.0623,.9017,1.0795;-.2146,-4.7321,-.8596;-1.1868,-3.4624,-1.6277;.5692,-3.2641,-1.4659;-4.9939,1.9507,-.1241; Gaussian 16 GINC-CIBELES2-329 APULGAR Optimization oxolinic_acid CONF1 water EM64L-G16RevC.01 84 C1[X(C13H11NO5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0712,-.5784,.0115;3.7249,1.6885,-.3034;-1.371,2.4863,-.2297;-4.0253,1.8744,-.1577;-4.5806,-.2429,.3171;-.7105,-1.5432,.3044;.3894,-.6905,.1514;.1597,.6935,-.0312;1.7045,-1.2121,.1894;-.5453,-3.018,.389;2.7283,-.3158,.0432;2.5125,1.0543,-.141;1.2555,1.5809,-.1822;-1.951,-1.0494,.2618;-1.2004,1.2577,-.0703;-2.2653,.2873,.0925;4.721,.7131,.0583;-.3279,-3.6519,-.9791;-3.7066,.5901,.1002;1.9161,-2.262,.3191;.275,-3.2326,1.0718;-1.4521,-3.4032,.8521;1.08,2.6371,-.3293;-2.7457,-1.7744,.3696;5.5315,.7341,-.6664;5.0624,.9017,1.0795;-.2146,-4.7321,-.8596;-1.1868,-3.4624,-1.6277;.5692,-3.2641,-1.4659;-4.9939,1.9507,-.1241; Optimization oxolinic_acid CONF1 water 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A4/oxolinic_acid/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 17 17 18 18 18 11 17 12 17 15 19 30 19 7 10 14 8 9 13 15 11 20 18 21 22 12 13 23 16 24 16 19 25 26 27 28 29 1.3686 1.4465 1.3778 1.4403 1.2506 1.3481 0.9722 1.2267 1.4 1.4865 1.3358 1.4147 1.4153 1.4182 1.473 1.3685 1.0788 1.5234 1.0887 1.0887 1.3992 1.3635 1.0808 1.3835 1.0811 1.4499 1.4728 1.0875 1.0932 1.0927 1.0928 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 12 19 7 7 10 6 6 8 7 7 13 7 7 11 6 6 6 18 18 21 1 1 9 2 2 11 8 8 12 6 6 16 3 3 8 14 14 15 1 1 1 2 2 25 10 10 10 27 27 28 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 17 30 10 14 14 8 9 9 13 15 15 11 20 20 18 21 22 21 22 22 9 12 12 11 13 13 12 23 23 16 24 24 8 16 16 15 19 19 2 25 26 25 26 26 27 28 29 28 29 29 5 16 16 105.5886 105.4969 107.6753 121.543 120.0607 118.151 118.8379 120.1721 120.9886 120.0287 121.8749 118.0964 116.8018 122.9638 120.2331 112.1832 108.3662 106.418 111.946 110.7114 106.9222 127.6486 109.6417 122.6849 109.3019 129.0426 121.6222 117.8733 120.0386 122.0873 124.8895 115.5632 119.5473 120.3742 124.8665 114.759 119.5715 114.8569 125.5714 106.6099 109.3004 108.9383 109.5683 109.4965 112.7386 109.1443 110.4118 111.7066 108.5286 108.3383 108.6353 120.8161 115.2283 123.9551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 17 17 11 11 11 17 17 12 12 12 30 30 10 10 14 14 7 7 7 14 14 14 7 7 10 10 6 6 9 9 6 6 8 8 7 7 15 15 7 7 13 13 7 7 20 20 6 6 6 21 21 21 22 22 22 1 1 9 9 2 2 11 11 6 6 24 24 3 3 8 8 14 14 15 15 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 11 11 17 17 17 12 12 17 17 17 19 19 7 7 7 7 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 9 12 2 25 26 11 13 1 25 26 5 16 8 9 8 9 18 21 22 18 21 22 16 24 16 24 13 15 13 15 11 20 11 20 12 23 12 23 3 16 3 16 1 12 1 12 27 28 29 27 28 29 27 28 29 2 13 2 13 8 23 8 23 15 19 15 19 14 19 14 19 4 5 4 5 -170.98 10.8108 -17.671 -136.0168 100.4001 -11.5043 170.6003 17.8849 136.0549 -99.8186 0.3195 -179.9233 174.9548 -5.475 0.7503 -179.6795 -78.7228 45.3775 160.058 95.5886 -140.3111 -25.6305 -1.032 178.9095 -175.4307 4.5107 179.6947 -0.2731 0.1282 -179.8396 -179.4933 0.9329 0.0675 -179.5063 -0.1712 179.5255 179.7978 -0.5056 179.8116 0.0269 -0.1568 -179.9414 -178.2192 -0.2232 1.3669 179.363 -179.9066 -60.6907 60.3143 58.0098 177.2257 -61.7693 -61.1889 58.027 179.0319 0.4194 178.4998 -177.896 0.1844 177.6893 -2.0007 0.0221 -179.6679 0.7684 -179.0745 -179.1709 0.9862 179.9888 -0.1864 -0.2376 179.5872 -175.5362 4.2125 4.6317 -175.6196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00181 0.00236 0.00255 0.00417 0.00672 0.00906 0.01355 0.01394 0.01458 0.01626 0.01708 0.01739 0.01755 0.01857 0.02052 0.02348 0.02535 0.02676 0.02832 0.04354 0.04386 0.04484 0.04628 0.05135 0.07261 0.07726 0.08108 0.09427 0.10009 0.10380 0.11441 0.11596 0.12191 0.12352 0.13290 0.13691 0.15030 0.16258 0.16661 0.18047 0.18477 0.19525 0.19743 0.20194 0.20692 0.20969 0.21816 0.22594 0.23222 0.23560 0.24938 0.25205 0.26973 0.28629 0.29771 0.29978 0.31083 0.32470 0.33492 0.33514 0.33702 0.33720 0.34348 0.34420 0.35176 0.35202 0.36163 0.36513 0.37019 0.37192 0.37497 0.38639 0.39604 0.40247 0.41736 0.46294 0.48870 0.49510 0.50177 0.51124 0.52544 0.53489 0.65078 0.75005 Angle between quadratic step and forces= 78.31 degrees. 1 2 0.00010733 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.58632 2.73353 2.60374 2.72178 2.36331 2.54760 1.83711 2.31816 2.64571 2.80899 2.52435 2.67345 2.67461 2.67992 2.78356 2.58618 2.03865 2.87881 2.05735 2.05734 2.64412 2.57664 2.04237 2.61450 2.04306 2.73990 2.78318 2.05503 2.06576 2.06486 2.06509 2.06329 1.84287 1.84127 1.87929 2.12133 2.09545 2.06212 2.07411 2.09740 2.11165 2.09490 2.12712 2.06117 2.03858 2.14612 2.09846 1.95797 1.89135 1.85734 1.95383 1.93228 1.86614 2.22789 1.91361 2.14126 1.90768 2.25222 2.12271 2.05728 2.09507 2.13083 2.17973 2.01696 2.08649 2.10093 2.17933 2.00292 2.08692 2.00463 2.19163 1.86069 1.90765 1.90133 1.91233 1.91107 1.96766 1.90493 1.92705 1.94965 1.89418 1.89086 1.89604 2.10864 2.01111 2.16342 -2.98416 0.18868 -0.30842 -2.37394 1.75231 -0.20079 2.97754 0.31215 2.37461 -1.74216 0.00558 -3.14025 3.05354 -0.09556 0.01310 -3.13600 -1.37397 0.79199 2.79354 1.66834 -2.44889 -0.44734 -0.01801 3.12256 -3.06184 0.07873 3.13626 -0.00477 0.00224 -3.13879 -3.13275 0.01628 0.00118 -3.13298 -0.00299 3.13331 3.13806 -0.00882 3.13830 0.00047 -0.00274 -3.14057 -3.11051 -0.00389 0.02386 3.13047 -3.13996 -1.05925 1.05268 1.01246 3.09317 -1.07808 -1.06795 1.01276 3.12470 0.00732 3.11541 -3.10487 0.00322 3.10126 -0.03492 0.00039 -3.13580 0.01341 -3.12544 -3.12712 0.01721 3.14140 -0.00325 -0.00415 3.13439 -3.06368 0.07352 0.08084 -3.06514 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 0.00000 -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 0.00000 -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 -0.00000 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 -0.00000 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 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0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00005 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00013 -0.00016 0.00026 0.00026 0.00026 0.00016 0.00012 -0.00026 -0.00026 -0.00027 0.00003 0.00006 0.00002 0.00004 0.00002 0.00004 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00004 -0.00000 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00006 -0.00007 -0.00005 -0.00005 -0.00003 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00004 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00001 0.00006 0.00002 -0.00015 -0.00012 -0.00011 -0.00009 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00005 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00013 -0.00016 0.00026 0.00026 0.00026 0.00016 0.00012 -0.00026 -0.00026 -0.00027 0.00003 0.00006 0.00002 0.00004 0.00002 0.00004 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00004 -0.00000 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00006 -0.00007 -0.00005 -0.00005 -0.00003 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00004 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00001 0.00006 0.00002 -0.00015 -0.00012 -0.00011 -0.00009 2.58632 2.73353 2.60373 2.72180 2.36331 2.54760 1.83711 2.31816 2.64570 2.80900 2.52434 2.67345 2.67462 2.67993 2.78357 2.58618 2.03865 2.87880 2.05735 2.05734 2.64411 2.57665 2.04237 2.61451 2.04306 2.73990 2.78318 2.05503 2.06575 2.06486 2.06509 2.06329 1.84292 1.84131 1.87929 2.12132 2.09545 2.06213 2.07412 2.09739 2.11165 2.09488 2.12711 2.06119 2.03858 2.14612 2.09846 1.95796 1.89135 1.85737 1.95381 1.93228 1.86614 2.22788 1.91361 2.14126 1.90768 2.25222 2.12271 2.05729 2.09507 2.13082 2.17974 2.01696 2.08649 2.10094 2.17932 2.00292 2.08691 2.00463 2.19164 1.86069 1.90765 1.90134 1.91233 1.91108 1.96765 1.90494 1.92705 1.94964 1.89418 1.89086 1.89605 2.10864 2.01113 2.16342 -2.98430 0.18853 -0.30816 -2.37368 1.75258 -0.20063 2.97765 0.31189 2.37435 -1.74243 0.00561 -3.14020 3.05356 -0.09552 0.01312 -3.13596 -1.37393 0.79201 2.79356 1.66838 -2.44887 -0.44732 -0.01805 3.12255 -3.06188 0.07872 3.13628 -0.00473 0.00223 -3.13878 -3.13277 0.01626 0.00118 -3.13298 -0.00297 3.13332 3.13806 -0.00883 3.13824 0.00040 -0.00278 -3.14062 -3.11054 -0.00390 0.02383 3.13047 -3.13997 -1.05925 1.05268 1.01247 3.09318 -1.07807 -1.06792 1.01279 3.12473 0.00732 3.11545 -3.10489 0.00324 3.10129 -0.03489 0.00036 -3.13581 0.01341 -3.12541 -3.12716 0.01720 3.14145 -0.00324 -0.00409 3.13441 -3.06383 0.07340 0.08073 -3.06523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000551 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.807571e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 17 17 18 18 18 11 17 12 17 15 19 30 19 7 10 14 8 9 13 15 11 20 18 21 22 12 13 23 16 24 16 19 25 26 27 28 29 1.3686 1.4465 1.3778 1.4403 1.2506 1.3481 0.9722 1.2267 1.4 1.4865 1.3358 1.4147 1.4153 1.4182 1.473 1.3685 1.0788 1.5234 1.0887 1.0887 1.3992 1.3635 1.0808 1.3835 1.0811 1.4499 1.4728 1.0875 1.0932 1.0927 1.0928 1.0918 -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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 12 19 7 7 10 6 6 8 7 7 13 7 7 11 6 6 6 18 18 21 1 1 9 2 2 11 8 8 12 6 6 16 3 3 8 14 14 15 1 1 1 2 2 25 10 10 10 27 27 28 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 17 17 30 10 14 14 8 9 9 13 15 15 11 20 20 18 21 22 21 22 22 9 12 12 11 13 13 12 23 23 16 24 24 8 16 16 15 19 19 2 25 26 25 26 26 27 28 29 28 29 29 5 16 16 105.5886 105.4969 107.6753 121.543 120.0607 118.151 118.8379 120.1721 120.9886 120.0287 121.8749 118.0964 116.8018 122.9638 120.2331 112.1832 108.3662 106.418 111.946 110.7114 106.9222 127.6486 109.6417 122.6849 109.3019 129.0426 121.6222 117.8733 120.0386 122.0873 124.8895 115.5632 119.5473 120.3742 124.8665 114.759 119.5715 114.8569 125.5714 106.6099 109.3004 108.9383 109.5683 109.4965 112.7386 109.1443 110.4118 111.7066 108.5286 108.3383 108.6353 120.8161 115.2283 123.9551 -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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 17 17 11 11 11 17 17 12 12 12 30 30 10 10 14 14 7 7 7 14 14 14 7 7 10 10 6 6 9 9 6 6 8 8 7 7 15 15 7 7 13 13 7 7 20 20 6 6 6 21 21 21 22 22 22 1 1 9 9 2 2 11 11 6 6 24 24 3 3 8 8 14 14 15 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 11 11 17 17 17 12 12 17 17 17 19 19 7 7 7 7 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 9 12 2 25 26 11 13 1 25 26 5 16 8 9 8 9 18 21 22 18 21 22 16 24 16 24 13 15 13 15 11 20 11 20 12 23 12 23 3 16 3 16 1 12 1 12 27 28 29 27 28 29 27 28 29 2 13 2 13 8 23 8 23 15 19 15 19 14 19 14 19 4 5 4 -170.98 10.8108 -17.671 -136.0168 100.4001 -11.5043 170.6003 17.8849 136.0549 -99.8186 0.3195 -179.9233 174.9548 -5.475 0.7503 -179.6795 -78.7228 45.3775 160.058 95.5886 -140.3111 -25.6305 -1.032 178.9095 -175.4307 4.5107 179.6947 -0.2731 0.1282 -179.8396 -179.4933 0.9329 0.0675 -179.5063 -0.1712 179.5255 179.7978 -0.5056 179.8116 0.0269 -0.1568 -179.9414 -178.2192 -0.2232 1.3669 179.363 -179.9066 -60.6907 60.3143 58.0098 177.2257 -61.7693 -61.1889 58.027 179.0319 0.4194 178.4998 -177.896 0.1844 177.6893 -2.0007 0.0221 -179.6679 0.7684 -179.0745 -179.1709 0.9862 179.9888 -0.1864 -0.2376 179.5872 -175.5362 4.2125 4.6317 -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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 484 A 484 772 503 68 68 1411.9736189281 30 30 30 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=131 Grimme-D3 -0.0283940373 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.314740 0.000000 6.250419 5.158511 0.000000 8.461530 7.753808 2.724865 0.000000 8.663682 8.549701 4.248430 2.239798 0.000000 4.886802 5.521432 4.118041 4.783437 4.082749 0.000000 3.686159 4.122207 3.651893 5.115033 4.992859 1.400048 0.000000 4.113299 3.711508 2.365731 4.350236 4.844417 2.423282 1.414729 0.000000 2.456459 3.569123 4.828355 6.517523 6.360738 2.440324 1.415343 2.463030 0.000000 5.235006 6.392572 5.600176 6.028697 4.898033 1.486453 2.519343 3.801086 2.891789 0.000000 1.368623 2.265113 4.973024 7.102745 7.314457 3.660626 2.371263 2.760839 1.368545 4.258825 0.000000 2.262368 1.377840 4.140094 6.589093 7.225348 4.163333 2.763661 2.382922 2.428753 5.120023 1.399208 0.000000 3.553584 2.474739 2.778586 5.288996 6.134789 3.723110 2.453701 1.418152 2.853170 4.971763 2.411953 1.363500 0.000000 6.045718 6.327049 3.616519 3.609348 2.751103 1.335826 2.370278 2.752856 3.659852 2.422316 4.741513 4.950854 4.170966 0.000000 5.582784 4.949636 1.250607 2.892732 3.718544 2.867969 2.524292 1.472998 3.821805 4.349900 4.233667 3.719201 2.479612 2.448734 0.000000 6.395842 6.164659 2.395693 2.383094 2.385834 2.410993 2.829633 2.461863 4.244672 3.737824 5.030172 4.844661 3.760968 1.383536 1.449892 0.000000 1.446523 1.440305 6.351340 8.825686 9.354192 5.886626 4.554312 4.562241 3.580882 6.462474 2.242673 2.243523 3.580574 6.903842 5.947787 6.999343 0.000000 5.457035 6.738062 6.271114 6.699648 5.602409 2.498053 3.249934 4.474159 3.383543 1.523399 4.638398 5.560442 5.524828 3.308619 5.068627 4.518719 6.754282 0.000000 7.865559 7.523094 3.026455 1.348130 1.226718 3.683658 4.291811 3.869886 5.704080 4.805842 6.498653 6.241115 5.067917 2.407566 2.599172 1.472794 8.428598 5.529474 0.000000 2.752004 4.389323 5.801090 7.255154 6.803245 2.723209 2.197408 3.455787 1.078807 2.575753 2.126859 3.400809 3.931339 4.053135 4.717256 4.902473 4.097172 2.941479 6.308506 0.000000 4.751792 6.165277 6.091793 6.788729 5.752061 2.101106 2.706047 4.079725 2.627647 1.088705 3.947711 4.985508 5.069880 3.221503 4.862570 4.449994 6.030110 2.178466 5.604588 2.049803 0.000000 6.260391 7.352707 5.988566 5.957670 4.478989 2.075958 3.352696 4.490031 3.899266 1.088697 5.259489 6.047646 5.765554 2.477421 4.757922 3.854571 7.461969 2.163126 4.646994 3.595986 1.749439 0.000000 4.404839 2.809979 2.457667 5.164817 6.383965 4.591544 3.432367 2.171110 3.933920 5.927694 3.402283 2.143088 1.080774 4.809024 2.677735 4.109843 4.136272 6.477311 5.223637 5.012068 6.088111 6.655256 0.000000 6.930223 7.369786 4.516978 3.902532 2.390727 2.049310 3.324305 3.833043 4.489208 2.527571 5.674408 5.992624 5.250911 1.081140 3.431510 2.135021 7.876284 3.345055 2.566565 4.687450 3.426993 2.135131 5.881013 0.000000 2.077229 2.075157 7.134772 9.637990 10.206684 6.714968 5.398123 5.409392 4.377882 7.219337 3.076288 3.080989 4.385826 7.747884 6.778486 7.846366 1.087474 7.325765 9.270955 4.797829 6.810771 8.257951 4.852879 8.710772 0.000000 2.076970 2.078561 6.753740 9.222911 9.740561 6.316974 5.023291 5.031236 4.066411 6.876485 2.829144 2.831006 4.067595 7.325470 6.377388 7.419319 1.093151 7.350359 8.828977 4.526208 6.325422 7.811659 4.566777 8.284387 1.815645 0.000000 6.031514 7.553317 7.337513 7.658985 6.371815 3.430724 4.209630 5.501147 4.144051 2.146273 5.383192 6.437042 6.517139 4.223113 6.121449 5.505090 7.406208 1.092679 6.437502 3.468428 2.493716 2.495522 7.500783 4.082290 7.933051 7.958986 0.000000 6.216949 7.239512 6.113593 6.220961 5.066173 2.764659 3.651426 4.651156 4.089643 2.162448 5.293481 6.024616 5.786978 3.158620 4.970451 4.264140 7.428268 1.092799 5.075297 3.854667 3.078530 2.494695 6.635396 3.044486 7.979332 8.088650 1.773995 0.000000 4.653976 5.986497 6.193512 7.016052 6.231161 2.780837 3.044875 4.229457 2.870443 2.177899 3.953661 4.917356 5.058907 3.773720 5.052300 4.803677 5.947990 1.091848 5.965746 2.450374 2.554942 3.078692 6.031315 4.071432 6.422538 6.634874 1.771102 1.774508 0.000000 9.412191 8.724572 3.663783 0.972156 2.275296 5.544161 6.002574 5.305483 7.414183 6.688868 8.049684 7.559762 6.260568 4.290501 3.856603 3.202936 9.795067 7.341021 1.886370 8.104963 7.487228 6.493111 6.116000 4.378886 10.609286 10.182173 8.248734 6.786500 7.742200 0.000000 C13H11NO5 C1 1 C1 1 C1 1 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0511,.5419,-.0962;3.72,-1.7272,.2194;-1.3728,-2.5477,.2254;-4.0306,-1.9476,.1971;-4.6029,.1681,-.2641;-.7389,1.4858,-.3105;.367,.6378,-.177;.1465,-.7476,.0063;1.6791,1.1654,-.2348;-.5816,2.9615,-.3946;2.7091,.2734,-.1069;2.5024,-1.0981,.0777;1.2485,-1.6304,.1378;-1.9763,.9864,-.2491;-1.2103,-1.318,.0659;-2.282,-.3521,-.0778;4.7058,-.7466,-.1561;-.3452,3.5935,.9712;-3.7218,-.6614,-.0631;1.8839,2.2165,-.3656;.2267,3.1813,-1.09;-1.4975,3.3436,-.8423;1.0801,-2.6877,.2855;-2.7759,1.7081,-.3427;5.5279,-.7655,.5555;5.0317,-.9315,-1.1831;-.2386,4.6744,.8523;-1.1928,3.3988,1.6331;.5612,3.2087,1.4428;-4.9993,-2.0281,.1788; 0.6782608 0.2488702 0.1861083 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 NBasis= 484 RedAO= T EigKep= 1.85D-06 NBF= 484 NBsUse= 480 1.00D-06 EigRej= 8.82D-07 NBFU= 480 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= 501 501 501 501 501 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -933.205714493719 -933.205714494 1 9.295170926804e+02 -5.005238826061e+03 1.730557972717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246209264 LenY= 4245955752 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. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9270 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.01D-14 1.08D-09 XBig12= 3.63D+02 1.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.01D-14 1.08D-09 XBig12= 6.76D+01 1.31D+00. 90 vectors produced by pass 2 Test12= 3.01D-14 1.08D-09 XBig12= 5.48D-01 8.98D-02. 90 vectors produced by pass 3 Test12= 3.01D-14 1.08D-09 XBig12= 3.23D-03 4.42D-03. 90 vectors produced by pass 4 Test12= 3.01D-14 1.08D-09 XBig12= 8.59D-06 2.83D-04. 83 vectors produced by pass 5 Test12= 3.01D-14 1.08D-09 XBig12= 1.68D-08 1.05D-05. 42 vectors produced by pass 6 Test12= 3.01D-14 1.08D-09 XBig12= 2.65D-11 4.47D-07. 3 vectors produced by pass 7 Test12= 3.01D-14 1.08D-09 XBig12= 4.17D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 578 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.841 8.864 295.741 0.089 -17.012 146.610 385.435 9.983 325.065 1.023 -23.153 154.480 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45604S 2022-07-19T18:33:39.000 -19.18484 -19.18104 -19.17435 -19.12052 -19.09695 -14.39848 -10.32186 -10.29163 -10.26480 -10.25796 -10.25037 -10.24826 -10.24474 -10.21699 -10.20103 -10.19613 -10.19605 -10.19293 -10.16267 -1.14165 -1.11731 -1.05201 -1.02956 -1.02500 -1.01091 -0.88143 -0.82943 -0.79160 -0.77807 -0.76112 -0.70650 -0.69086 -0.65790 -0.65170 -0.62936 -0.61057 -0.58663 -0.55493 -0.53568 -0.52647 -0.51658 -0.49870 -0.49514 -0.48059 -0.47578 -0.47026 -0.46471 -0.45231 -0.44686 -0.43689 -0.43083 -0.41736 -0.41046 -0.40854 -0.40717 -0.39626 -0.38606 -0.38099 -0.36788 -0.36525 -0.35805 -0.33808 -0.32284 -0.30118 -0.27554 -0.26458 -0.24971 -0.22648 -0.06149 -0.05991 -0.00846 0.00435 0.01345 0.01462 0.01948 0.03051 0.03154 0.03293 0.04022 0.04703 0.04769 0.05321 0.05417 0.06093 0.07161 0.07690 0.07823 0.08170 0.08611 0.08879 0.09287 0.10627 0.10853 0.11247 0.11689 0.11829 0.12378 0.12843 0.13069 0.13159 0.14008 0.14294 0.14804 0.15052 0.15679 0.15885 0.16450 0.17096 0.17689 0.17787 0.18090 0.18521 0.18942 0.19271 0.19575 0.19641 0.20004 0.20335 0.20932 0.21198 0.21397 0.21665 0.21949 0.22233 0.22678 0.23283 0.23611 0.24086 0.24237 0.24470 0.25033 0.25242 0.25555 0.26267 0.26472 0.26678 0.27202 0.27252 0.27983 0.28135 0.28677 0.29055 0.29129 0.29446 0.29962 0.30075 0.30739 0.30971 0.31255 0.31582 0.32136 0.32275 0.32523 0.33022 0.33226 0.33780 0.34801 0.35692 0.35836 0.36742 0.36792 0.37241 0.37648 0.39538 0.40174 0.40837 0.41102 0.42756 0.43067 0.43561 0.44086 0.44732 0.46087 0.47351 0.48061 0.48985 0.49293 0.49937 0.51682 0.52592 0.54084 0.54720 0.54935 0.56298 0.57099 0.58254 0.58864 0.59644 0.60261 0.61288 0.61307 0.62315 0.62835 0.63638 0.64128 0.64539 0.64695 0.65592 0.66233 0.66930 0.67922 0.68436 0.68768 0.69793 0.70212 0.70527 0.71384 0.71755 0.72841 0.73556 0.74767 0.75163 0.75885 0.76633 0.77678 0.78733 0.79806 0.80854 0.84487 0.85885 0.86899 0.87937 0.88969 0.90096 0.90718 0.91636 0.92779 0.94255 0.94908 0.95629 0.96311 0.96935 0.97826 0.98239 0.98695 1.01277 1.01797 1.02016 1.03189 1.04505 1.05354 1.05444 1.06214 1.07284 1.07933 1.08736 1.09430 1.10369 1.12677 1.13723 1.14589 1.14976 1.15294 1.16993 1.18271 1.18689 1.20367 1.21750 1.21979 1.22615 1.24187 1.25440 1.26525 1.26920 1.27698 1.28197 1.30265 1.31914 1.33095 1.35484 1.36564 1.37693 1.39614 1.45163 1.45559 1.46439 1.47706 1.47792 1.49572 1.51051 1.51469 1.52418 1.52893 1.53258 1.54677 1.54792 1.56318 1.56788 1.58239 1.58944 1.60634 1.60816 1.61272 1.62373 1.62727 1.65129 1.65528 1.67277 1.69121 1.70337 1.71320 1.72565 1.73062 1.74530 1.75102 1.75653 1.78230 1.78793 1.79661 1.80494 1.81306 1.83419 1.84233 1.85669 1.87959 1.88315 1.89137 1.90283 1.91038 1.91814 1.93310 1.94144 1.95779 1.97787 1.98910 1.99269 2.02854 2.03514 2.04076 2.04282 2.06618 2.08552 2.09420 2.12031 2.13224 2.14708 2.15611 2.16770 2.19756 2.22199 2.23462 2.25939 2.28323 2.29935 2.31494 2.33464 2.34807 2.37623 2.38230 2.44057 2.44286 2.46990 2.48061 2.49675 2.50208 2.52045 2.53926 2.57526 2.59002 2.60441 2.60917 2.61910 2.63032 2.63684 2.64598 2.66969 2.68054 2.69945 2.70314 2.71450 2.74850 2.75293 2.77802 2.78092 2.79146 2.81391 2.82297 2.82589 2.83168 2.85235 2.85803 2.86405 2.88375 2.89394 2.91067 2.91493 2.92925 2.93599 2.96002 2.96365 2.98167 3.00369 3.02450 3.02546 3.06466 3.07104 3.08167 3.09215 3.10804 3.15030 3.15475 3.17221 3.18489 3.20282 3.20765 3.23130 3.27480 3.32094 3.32187 3.33285 3.34389 3.34832 3.36641 3.40788 3.43051 3.48734 3.54317 3.58157 3.59386 3.62812 3.64283 3.67777 3.71168 3.71673 3.78823 3.80572 3.81706 3.82934 3.84090 3.85699 3.87495 3.91939 3.97667 3.99312 4.06696 4.08394 4.14599 4.15378 4.23113 4.23863 4.25653 4.31867 4.51966 4.84398 4.91781 4.95477 4.99808 5.02898 5.04377 5.07414 5.16922 5.20282 5.25446 5.34151 5.42938 5.43493 5.61002 5.64280 5.77072 5.79482 5.85436 23.56370 23.76135 23.77818 23.83318 23.88112 23.90274 23.91299 23.93024 23.98121 24.00195 24.07220 24.12573 24.18560 35.61510 49.86784 49.90622 49.97284 50.02479 50.06404 1-A. 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.225774 -0.235260 -0.519641 -0.270435 -0.465943 0.325709 -0.230844 1.196440 -0.410691 -0.273850 -0.032088 -0.167340 -0.674874 -0.875810 -0.382619 0.979341 0.034865 -0.404300 0.430966 0.189126 0.193196 0.186925 0.173096 0.197928 0.207750 0.212241 0.169086 0.161303 0.163194 0.348306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N C C C C C C C C C C C C C -0.225774 -0.235260 -0.519641 0.077871 -0.465943 0.325709 -0.230844 1.196440 -0.221565 0.106271 -0.032088 -0.167340 -0.501778 -0.677882 -0.382619 0.979341 0.454856 0.089282 0.430966 0.00000 2.72413001e+00 3.81572813e+00 -5.28947237e-01 3.86841367e+02 8.86375049e+00 2.95741029e+02 8.91678742e-02 -1.70120933e+01 1.46610184e+02 -11.6540 -0.0005 -0.0002 0.0004 8.2622 13.0811 34.2285 42.2552 76.3396 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2175 41.1245 76.3085 85.8696 93.6338 125.1408 157.8506 178.3131 215.0289 228.0988 269.2066 284.2461 294.6257 357.1864 365.1625 386.9720 390.8751 416.3484 426.5750 494.2582 516.3032 551.8912 568.0451 601.2316 649.3576 667.4302 685.7216 712.4497 726.1375 755.6504 759.8799 780.6701 811.2849 819.6386 840.1814 850.6397 880.0542 895.5591 926.3337 969.9708 973.1841 1032.0137 1040.2722 1060.1754 1100.0972 1107.9764 1134.3985 1148.0779 1172.0661 1203.0999 1221.1380 1250.8882 1255.4180 1282.9881 1298.3528 1358.6630 1385.5038 1393.6564 1409.2983 1414.1892 1419.0038 1431.8888 1472.7122 1478.2022 1487.8166 1506.6093 1522.6525 1527.3028 1561.3751 1592.0503 1643.6879 1660.7333 1669.8193 3037.3494 3057.9335 3097.3881 3105.2442 3113.7836 3145.6534 3161.1577 3222.3624 3224.9374 3246.1230 3715.5654 10.2836 8.2791 3.7317 3.6853 3.6106 3.7200 7.6098 5.5512 1.1736 4.7936 3.7826 5.2961 10.2739 6.1289 3.7754 7.7670 6.5955 3.8627 4.5399 4.6965 4.8982 3.5511 1.2411 4.9714 6.5880 7.5820 4.4268 5.2728 7.5965 4.9901 6.9985 6.1820 6.7014 1.5953 3.0137 1.4539 4.5968 1.4796 7.9312 2.2721 1.5110 6.0608 4.8023 3.4312 3.6445 1.9910 1.5124 1.8785 2.5409 2.2934 1.0848 4.4364 1.6081 2.0956 1.4527 2.1034 1.5552 2.3546 1.3358 3.1727 3.6464 1.5863 1.0449 1.3696 1.6418 4.4308 1.1415 1.2418 10.9406 4.0433 9.1083 7.5195 7.6583 1.0350 1.0619 1.0699 1.1009 1.0955 1.1078 1.1110 1.0924 1.0927 1.0923 1.0651 0.0071 0.0082 0.0128 0.0160 0.0187 0.0343 0.1117 0.1040 0.0320 0.1469 0.1615 0.2521 0.5254 0.4607 0.2966 0.6853 0.5937 0.3945 0.4867 0.6760 0.7693 0.6373 0.2360 1.0588 1.6367 1.9900 1.2264 1.5769 2.3599 1.6788 2.3809 2.2198 2.5987 0.6315 1.2534 0.6198 2.0976 0.6992 4.0098 1.2595 0.8432 3.8032 3.0619 2.2722 2.5986 1.4401 1.1467 1.4588 2.0565 1.9559 0.9531 4.0900 1.4933 2.0324 1.4428 2.2877 1.7589 2.6945 1.5632 3.7385 4.3259 1.9162 1.3352 1.7632 2.1413 5.9256 1.5593 1.7067 15.7147 6.0381 14.4986 12.2191 12.5812 5.6258 5.8506 6.0474 6.2546 6.2579 6.4587 6.5411 6.6834 6.6956 6.7817 8.6636 0.3987 10.4948 3.5109 0.8064 4.8787 18.0153 0.4968 12.5275 1.9151 0.4254 14.4195 4.1396 2.3835 2.5575 4.1416 5.3449 17.4645 8.0228 3.9400 22.1773 34.5919 51.5026 156.0887 61.4468 52.2149 3.9651 58.3274 2.5779 6.5955 17.8906 11.4811 36.5219 81.2958 68.4723 40.0524 35.9563 27.5934 53.6422 146.0112 15.7107 12.2798 336.7447 45.6464 164.4355 429.0964 161.3720 15.5323 31.4741 146.0212 191.5331 12.0033 517.8981 234.0902 66.3517 189.6363 270.0404 6.5107 41.5255 15.8218 7.7718 14.4492 1.7900 18.3556 453.2600 664.5574 477.5711 83.6884 39.5993 1362.7617 684.0547 637.0237 7.6035 481.7931 20.6416 118.5732 7.4317 25.2395 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geom=check guess=read output=wfx 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0712,-.5784,.0115;3.7249,1.6885,-.3034;-1.371,2.4863,-.2297;-4.0253,1.8744,-.1577;-4.5806,-.2429,.3171;-.7105,-1.5432,.3044;.3894,-.6905,.1514;.1597,.6935,-.0312;1.7045,-1.2121,.1894;-.5453,-3.018,.389;2.7283,-.3158,.0432;2.5125,1.0543,-.141;1.2555,1.5809,-.1822;-1.951,-1.0494,.2618;-1.2004,1.2577,-.0703;-2.2653,.2873,.0925;4.721,.7131,.0583;-.3279,-3.6519,-.9791;-3.7066,.5901,.1002;1.9161,-2.262,.3191;.275,-3.2326,1.0718;-1.4521,-3.4032,.8521;1.08,2.6371,-.3293;-2.7457,-1.7744,.3696;5.5315,.7341,-.6664;5.0624,.9017,1.0795;-.2146,-4.7321,-.8596;-1.1868,-3.4624,-1.6277;.5692,-3.2641,-1.4659;-4.9939,1.9507,-.1241; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A4/oxolinic_ac #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxolinic_acid CONF1 water 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 484 A 484 772 503 68 68 1411.9736189281 30 30 30 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=131 Grimme-D3 -0.0283940373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.314740 0.000000 6.250419 5.158511 0.000000 8.461530 7.753808 2.724865 0.000000 8.663682 8.549701 4.248430 2.239798 0.000000 4.886802 5.521432 4.118041 4.783437 4.082749 0.000000 3.686159 4.122207 3.651893 5.115033 4.992859 1.400048 0.000000 4.113299 3.711508 2.365731 4.350236 4.844417 2.423282 1.414729 0.000000 2.456459 3.569123 4.828355 6.517523 6.360738 2.440324 1.415343 2.463030 0.000000 5.235006 6.392572 5.600176 6.028697 4.898033 1.486453 2.519343 3.801086 2.891789 0.000000 1.368623 2.265113 4.973024 7.102745 7.314457 3.660626 2.371263 2.760839 1.368545 4.258825 0.000000 2.262368 1.377840 4.140094 6.589093 7.225348 4.163333 2.763661 2.382922 2.428753 5.120023 1.399208 0.000000 3.553584 2.474739 2.778586 5.288996 6.134789 3.723110 2.453701 1.418152 2.853170 4.971763 2.411953 1.363500 0.000000 6.045718 6.327049 3.616519 3.609348 2.751103 1.335826 2.370278 2.752856 3.659852 2.422316 4.741513 4.950854 4.170966 0.000000 5.582784 4.949636 1.250607 2.892732 3.718544 2.867969 2.524292 1.472998 3.821805 4.349900 4.233667 3.719201 2.479612 2.448734 0.000000 6.395842 6.164659 2.395693 2.383094 2.385834 2.410993 2.829633 2.461863 4.244672 3.737824 5.030172 4.844661 3.760968 1.383536 1.449892 0.000000 1.446523 1.440305 6.351340 8.825686 9.354192 5.886626 4.554312 4.562241 3.580882 6.462474 2.242673 2.243523 3.580574 6.903842 5.947787 6.999343 0.000000 5.457035 6.738062 6.271114 6.699648 5.602409 2.498053 3.249934 4.474159 3.383543 1.523399 4.638398 5.560442 5.524828 3.308619 5.068627 4.518719 6.754282 0.000000 7.865559 7.523094 3.026455 1.348130 1.226718 3.683658 4.291811 3.869886 5.704080 4.805842 6.498653 6.241115 5.067917 2.407566 2.599172 1.472794 8.428598 5.529474 0.000000 2.752004 4.389323 5.801090 7.255154 6.803245 2.723209 2.197408 3.455787 1.078807 2.575753 2.126859 3.400809 3.931339 4.053135 4.717256 4.902473 4.097172 2.941479 6.308506 0.000000 4.751792 6.165277 6.091793 6.788729 5.752061 2.101106 2.706047 4.079725 2.627647 1.088705 3.947711 4.985508 5.069880 3.221503 4.862570 4.449994 6.030110 2.178466 5.604588 2.049803 0.000000 6.260391 7.352707 5.988566 5.957670 4.478989 2.075958 3.352696 4.490031 3.899266 1.088697 5.259489 6.047646 5.765554 2.477421 4.757922 3.854571 7.461969 2.163126 4.646994 3.595986 1.749439 0.000000 4.404839 2.809979 2.457667 5.164817 6.383965 4.591544 3.432367 2.171110 3.933920 5.927694 3.402283 2.143088 1.080774 4.809024 2.677735 4.109843 4.136272 6.477311 5.223637 5.012068 6.088111 6.655256 0.000000 6.930223 7.369786 4.516978 3.902532 2.390727 2.049310 3.324305 3.833043 4.489208 2.527571 5.674408 5.992624 5.250911 1.081140 3.431510 2.135021 7.876284 3.345055 2.566565 4.687450 3.426993 2.135131 5.881013 0.000000 2.077229 2.075157 7.134772 9.637990 10.206684 6.714968 5.398123 5.409392 4.377882 7.219337 3.076288 3.080989 4.385826 7.747884 6.778486 7.846366 1.087474 7.325765 9.270955 4.797829 6.810771 8.257951 4.852879 8.710772 0.000000 2.076970 2.078561 6.753740 9.222911 9.740561 6.316974 5.023291 5.031236 4.066411 6.876485 2.829144 2.831006 4.067595 7.325470 6.377388 7.419319 1.093151 7.350359 8.828977 4.526208 6.325422 7.811659 4.566777 8.284387 1.815645 0.000000 6.031514 7.553317 7.337513 7.658985 6.371815 3.430724 4.209630 5.501147 4.144051 2.146273 5.383192 6.437042 6.517139 4.223113 6.121449 5.505090 7.406208 1.092679 6.437502 3.468428 2.493716 2.495522 7.500783 4.082290 7.933051 7.958986 0.000000 6.216949 7.239512 6.113593 6.220961 5.066173 2.764659 3.651426 4.651156 4.089643 2.162448 5.293481 6.024616 5.786978 3.158620 4.970451 4.264140 7.428268 1.092799 5.075297 3.854667 3.078530 2.494695 6.635396 3.044486 7.979332 8.088650 1.773995 0.000000 4.653976 5.986497 6.193512 7.016052 6.231161 2.780837 3.044875 4.229457 2.870443 2.177899 3.953661 4.917356 5.058907 3.773720 5.052300 4.803677 5.947990 1.091848 5.965746 2.450374 2.554942 3.078692 6.031315 4.071432 6.422538 6.634874 1.771102 1.774508 0.000000 9.412191 8.724572 3.663783 0.972156 2.275296 5.544161 6.002574 5.305483 7.414183 6.688868 8.049684 7.559762 6.260568 4.290501 3.856603 3.202936 9.795067 7.341021 1.886370 8.104963 7.487228 6.493111 6.116000 4.378886 10.609286 10.182173 8.248734 6.786500 7.742200 0.000000 C13H11NO5 C1 1 C1 1 C1 1 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0511,.5419,-.0962;3.72,-1.7272,.2194;-1.3728,-2.5477,.2254;-4.0306,-1.9476,.1971;-4.6029,.1681,-.2641;-.7389,1.4858,-.3105;.367,.6378,-.177;.1465,-.7476,.0063;1.6791,1.1654,-.2348;-.5816,2.9615,-.3946;2.7091,.2734,-.1069;2.5024,-1.0981,.0777;1.2485,-1.6304,.1378;-1.9763,.9864,-.2491;-1.2103,-1.318,.0659;-2.282,-.3521,-.0778;4.7058,-.7466,-.1561;-.3452,3.5935,.9712;-3.7218,-.6614,-.0631;1.8839,2.2165,-.3656;.2267,3.1813,-1.09;-1.4975,3.3436,-.8423;1.0801,-2.6877,.2855;-2.7759,1.7081,-.3427;5.5279,-.7655,.5555;5.0317,-.9315,-1.1831;-.2386,4.6744,.8523;-1.1928,3.3988,1.6331;.5612,3.2087,1.4428;-4.9993,-2.0281,.1788; 0.6782608 0.2488702 0.1861083 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 NBasis= 484 RedAO= T EigKep= 1.85D-06 NBF= 484 NBsUse= 480 1.00D-06 EigRej= 8.82D-07 NBFU= 480 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= 501 501 501 501 501 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -933.205714493820 -933.205714494 1 9.295170900894e+02 -5.005238821260e+03 1.730557970507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246209264 LenY= 4245955752 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. PT604.200S 2022-07-19T18:34:09.000 -19.18484 -19.18104 -19.17435 -19.12052 -19.09695 -14.39848 -10.32186 -10.29163 -10.26480 -10.25796 -10.25037 -10.24826 -10.24474 -10.21699 -10.20103 -10.19613 -10.19605 -10.19293 -10.16267 -1.14165 -1.11731 -1.05201 -1.02956 -1.02500 -1.01091 -0.88143 -0.82943 -0.79160 -0.77807 -0.76112 -0.70650 -0.69086 -0.65790 -0.65170 -0.62936 -0.61057 -0.58663 -0.55493 -0.53568 -0.52647 -0.51658 -0.49870 -0.49514 -0.48059 -0.47578 -0.47026 -0.46471 -0.45231 -0.44686 -0.43689 -0.43083 -0.41736 -0.41046 -0.40854 -0.40717 -0.39626 -0.38606 -0.38099 -0.36788 -0.36525 -0.35805 -0.33808 -0.32284 -0.30118 -0.27554 -0.26458 -0.24971 -0.22648 -0.06149 -0.05991 -0.00846 0.00435 0.01345 0.01462 0.01948 0.03051 0.03154 0.03293 0.04022 0.04703 0.04769 0.05321 0.05417 0.06093 0.07161 0.07690 0.07823 0.08170 0.08611 0.08879 0.09287 0.10627 0.10853 0.11247 0.11689 0.11829 0.12378 0.12843 0.13069 0.13159 0.14008 0.14294 0.14804 0.15052 0.15679 0.15885 0.16450 0.17096 0.17689 0.17787 0.18090 0.18521 0.18942 0.19271 0.19575 0.19641 0.20004 0.20335 0.20932 0.21198 0.21397 0.21665 0.21949 0.22233 0.22678 0.23283 0.23611 0.24086 0.24237 0.24470 0.25033 0.25242 0.25555 0.26267 0.26472 0.26678 0.27202 0.27252 0.27983 0.28135 0.28677 0.29055 0.29129 0.29446 0.29962 0.30075 0.30739 0.30971 0.31255 0.31582 0.32136 0.32275 0.32523 0.33022 0.33226 0.33780 0.34801 0.35692 0.35836 0.36742 0.36792 0.37241 0.37648 0.39538 0.40174 0.40837 0.41102 0.42756 0.43067 0.43561 0.44086 0.44732 0.46087 0.47351 0.48061 0.48985 0.49293 0.49937 0.51682 0.52592 0.54084 0.54720 0.54935 0.56298 0.57099 0.58254 0.58864 0.59644 0.60261 0.61288 0.61307 0.62315 0.62834 0.63638 0.64128 0.64539 0.64695 0.65592 0.66233 0.66930 0.67922 0.68436 0.68768 0.69793 0.70212 0.70527 0.71384 0.71755 0.72841 0.73556 0.74767 0.75163 0.75885 0.76633 0.77678 0.78733 0.79806 0.80854 0.84487 0.85885 0.86899 0.87937 0.88969 0.90096 0.90718 0.91636 0.92779 0.94255 0.94908 0.95629 0.96311 0.96935 0.97826 0.98239 0.98695 1.01277 1.01797 1.02016 1.03189 1.04505 1.05354 1.05444 1.06214 1.07284 1.07933 1.08736 1.09430 1.10369 1.12677 1.13723 1.14589 1.14976 1.15294 1.16993 1.18271 1.18689 1.20367 1.21750 1.21979 1.22615 1.24187 1.25440 1.26525 1.26920 1.27698 1.28197 1.30265 1.31914 1.33095 1.35484 1.36564 1.37693 1.39614 1.45163 1.45559 1.46439 1.47706 1.47792 1.49572 1.51051 1.51469 1.52418 1.52893 1.53258 1.54677 1.54792 1.56318 1.56788 1.58239 1.58944 1.60634 1.60816 1.61272 1.62373 1.62727 1.65129 1.65528 1.67277 1.69121 1.70337 1.71320 1.72565 1.73062 1.74530 1.75102 1.75653 1.78230 1.78793 1.79661 1.80494 1.81306 1.83419 1.84233 1.85669 1.87959 1.88315 1.89137 1.90283 1.91038 1.91814 1.93310 1.94144 1.95779 1.97787 1.98910 1.99269 2.02854 2.03514 2.04076 2.04282 2.06618 2.08552 2.09420 2.12031 2.13224 2.14708 2.15611 2.16770 2.19756 2.22199 2.23462 2.25939 2.28323 2.29935 2.31494 2.33464 2.34807 2.37623 2.38230 2.44057 2.44286 2.46990 2.48061 2.49675 2.50208 2.52045 2.53926 2.57526 2.59002 2.60441 2.60917 2.61910 2.63032 2.63684 2.64598 2.66969 2.68054 2.69945 2.70314 2.71450 2.74850 2.75293 2.77802 2.78092 2.79146 2.81391 2.82297 2.82589 2.83168 2.85235 2.85803 2.86405 2.88375 2.89394 2.91067 2.91493 2.92925 2.93599 2.96002 2.96365 2.98167 3.00369 3.02450 3.02546 3.06466 3.07104 3.08167 3.09215 3.10804 3.15030 3.15475 3.17221 3.18489 3.20282 3.20765 3.23130 3.27480 3.32094 3.32187 3.33285 3.34389 3.34832 3.36641 3.40788 3.43051 3.48734 3.54317 3.58157 3.59386 3.62812 3.64283 3.67777 3.71168 3.71673 3.78823 3.80572 3.81706 3.82934 3.84090 3.85699 3.87495 3.91939 3.97666 3.99312 4.06696 4.08394 4.14599 4.15378 4.23113 4.23863 4.25653 4.31867 4.51966 4.84398 4.91781 4.95477 4.99808 5.02898 5.04377 5.07414 5.16922 5.20282 5.25446 5.34151 5.42938 5.43493 5.61002 5.64280 5.77072 5.79482 5.85436 23.56370 23.76135 23.77818 23.83318 23.88112 23.90274 23.91299 23.93024 23.98121 24.00195 24.07220 24.12573 24.18560 35.61510 49.86784 49.90622 49.97284 50.02479 50.06404 1-A. 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.225774 -0.235260 -0.519640 -0.270434 -0.465943 0.325709 -0.230845 1.196440 -0.410692 -0.273850 -0.032088 -0.167340 -0.674874 -0.875810 -0.382620 0.979340 0.034865 -0.404300 0.430966 0.189126 0.193196 0.186925 0.173096 0.197928 0.207750 0.212241 0.169086 0.161303 0.163194 0.348306 -0.00000 6.9240 9.6986 -1.3444 11.9922 -103.1334 -109.4822 -109.2528 -6.3223 -4.0181 0.8733 4.1561 -2.1927 -1.9634 -6.3223 -4.0181 0.8733 152.8107 104.9904 -1.0045 -4.3770 -60.8290 1.9768 3.1193 0.3833 -11.7882 1.6019 -4262.0927 -1935.7632 -207.4560 201.5996 -118.0395 -47.1753 -10.3569 -5.6867 -4.4329 -1117.0364 -822.0981 -366.0365 17.4065 3.7700 -1.2401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 APULGAR 2022-07-19T00:00:00.000 0 Wavefunction oxolinic_acidCONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.2057145 RMSD=5.865e-09 Dipole=2.7493328,-3.8024012,0.4932748 Quadrupole=3.1418789,-1.5854118,-1.5564671,4.7377124,2.9006531,0.5872553 PG=C01 [X(C13H11N1O5)] 0 4.0711518989 -0.5784238066 0.0115454126 0 3.7249189383 1.6884983607 -0.3034267625 0 -1.3709896973 2.4863178883 -0.229679719 0 -4.0252883067 1.874435717 -0.1576536695 0 -4.5806365419 -0.2428560987 0.3170674612 0 -0.7105142733 -1.5431755238 0.3043807137 0 0.3893530481 -0.6905188127 0.1514013707 0 0.1596642071 0.6934519077 -0.0311509054 0 1.7045173018 -1.2121481303 0.1893848442 0 -0.5452687564 -3.0179891149 0.3890003034 0 2.7283265388 -0.3158451157 0.0431938914 0 2.5125432386 1.0542950891 -0.1410228836 0 1.255497219 1.5808634408 -0.1821633955 0 -1.9509977007 -1.0493974148 0.2617652854 0 -1.2004176691 1.2576954662 -0.0702712133 0 -2.2653117913 0.2872920779 0.0925318822 0 4.720985448 0.7130693904 0.0583324529 0 -0.3279189994 -3.6518611623 -0.9791040591 0 -3.7066115876 0.5901439542 0.1002091504 0 1.916060146 -2.2620331059 0.3190610975 0 0.2750483734 -3.2326445234 1.0718478509 0 -1.4521400066 -3.4031673508 0.8521229564 0 1.0800241285 2.6370982732 -0.3293044789 0 -2.7456869109 -1.7744466089 0.3696381948 0 5.5314702771 0.7340967861 -0.6664236293 0 5.0623499343 0.9016803056 1.0795453612 0 -0.21458104 -4.7320595351 -0.8596373603 0 -1.1867752587 -3.462429891 -1.6277106112 0 0.5691737995 -3.2640811785 -1.4659127194 0 -4.9938683075 1.9506785719 -0.124085952 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H11NO5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0712,-.5784,.0115;3.7249,1.6885,-.3034;-1.371,2.4863,-.2297;-4.0253,1.8744,-.1577;-4.5806,-.2429,.3171;-.7105,-1.5432,.3044;.3894,-.6905,.1514;.1597,.6935,-.0312;1.7045,-1.2121,.1894;-.5453,-3.018,.389;2.7283,-.3158,.0432;2.5125,1.0543,-.141;1.2555,1.5809,-.1822;-1.951,-1.0494,.2618;-1.2004,1.2577,-.0703;-2.2653,.2873,.0925;4.721,.7131,.0583;-.3279,-3.6519,-.9791;-3.7066,.5901,.1002;1.9161,-2.262,.3191;.275,-3.2326,1.0718;-1.4521,-3.4032,.8521;1.08,2.6371,-.3293;-2.7457,-1.7744,.3696;5.5315,.7341,-.6664;5.0624,.9017,1.0795;-.2146,-4.7321,-.8596;-1.1868,-3.4624,-1.6277;.5692,-3.2641,-1.4659;-4.9939,1.9507,-.1241; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A4/oxolinic_ac #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxolinic_acid CONF1 water 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 484 A 484 772 503 68 68 1411.9736189281 30 30 30 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=131 Grimme-D3 -0.0283940373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.314740 0.000000 6.250419 5.158511 0.000000 8.461530 7.753808 2.724865 0.000000 8.663682 8.549701 4.248430 2.239798 0.000000 4.886802 5.521432 4.118041 4.783437 4.082749 0.000000 3.686159 4.122207 3.651893 5.115033 4.992859 1.400048 0.000000 4.113299 3.711508 2.365731 4.350236 4.844417 2.423282 1.414729 0.000000 2.456459 3.569123 4.828355 6.517523 6.360738 2.440324 1.415343 2.463030 0.000000 5.235006 6.392572 5.600176 6.028697 4.898033 1.486453 2.519343 3.801086 2.891789 0.000000 1.368623 2.265113 4.973024 7.102745 7.314457 3.660626 2.371263 2.760839 1.368545 4.258825 0.000000 2.262368 1.377840 4.140094 6.589093 7.225348 4.163333 2.763661 2.382922 2.428753 5.120023 1.399208 0.000000 3.553584 2.474739 2.778586 5.288996 6.134789 3.723110 2.453701 1.418152 2.853170 4.971763 2.411953 1.363500 0.000000 6.045718 6.327049 3.616519 3.609348 2.751103 1.335826 2.370278 2.752856 3.659852 2.422316 4.741513 4.950854 4.170966 0.000000 5.582784 4.949636 1.250607 2.892732 3.718544 2.867969 2.524292 1.472998 3.821805 4.349900 4.233667 3.719201 2.479612 2.448734 0.000000 6.395842 6.164659 2.395693 2.383094 2.385834 2.410993 2.829633 2.461863 4.244672 3.737824 5.030172 4.844661 3.760968 1.383536 1.449892 0.000000 1.446523 1.440305 6.351340 8.825686 9.354192 5.886626 4.554312 4.562241 3.580882 6.462474 2.242673 2.243523 3.580574 6.903842 5.947787 6.999343 0.000000 5.457035 6.738062 6.271114 6.699648 5.602409 2.498053 3.249934 4.474159 3.383543 1.523399 4.638398 5.560442 5.524828 3.308619 5.068627 4.518719 6.754282 0.000000 7.865559 7.523094 3.026455 1.348130 1.226718 3.683658 4.291811 3.869886 5.704080 4.805842 6.498653 6.241115 5.067917 2.407566 2.599172 1.472794 8.428598 5.529474 0.000000 2.752004 4.389323 5.801090 7.255154 6.803245 2.723209 2.197408 3.455787 1.078807 2.575753 2.126859 3.400809 3.931339 4.053135 4.717256 4.902473 4.097172 2.941479 6.308506 0.000000 4.751792 6.165277 6.091793 6.788729 5.752061 2.101106 2.706047 4.079725 2.627647 1.088705 3.947711 4.985508 5.069880 3.221503 4.862570 4.449994 6.030110 2.178466 5.604588 2.049803 0.000000 6.260391 7.352707 5.988566 5.957670 4.478989 2.075958 3.352696 4.490031 3.899266 1.088697 5.259489 6.047646 5.765554 2.477421 4.757922 3.854571 7.461969 2.163126 4.646994 3.595986 1.749439 0.000000 4.404839 2.809979 2.457667 5.164817 6.383965 4.591544 3.432367 2.171110 3.933920 5.927694 3.402283 2.143088 1.080774 4.809024 2.677735 4.109843 4.136272 6.477311 5.223637 5.012068 6.088111 6.655256 0.000000 6.930223 7.369786 4.516978 3.902532 2.390727 2.049310 3.324305 3.833043 4.489208 2.527571 5.674408 5.992624 5.250911 1.081140 3.431510 2.135021 7.876284 3.345055 2.566565 4.687450 3.426993 2.135131 5.881013 0.000000 2.077229 2.075157 7.134772 9.637990 10.206684 6.714968 5.398123 5.409392 4.377882 7.219337 3.076288 3.080989 4.385826 7.747884 6.778486 7.846366 1.087474 7.325765 9.270955 4.797829 6.810771 8.257951 4.852879 8.710772 0.000000 2.076970 2.078561 6.753740 9.222911 9.740561 6.316974 5.023291 5.031236 4.066411 6.876485 2.829144 2.831006 4.067595 7.325470 6.377388 7.419319 1.093151 7.350359 8.828977 4.526208 6.325422 7.811659 4.566777 8.284387 1.815645 0.000000 6.031514 7.553317 7.337513 7.658985 6.371815 3.430724 4.209630 5.501147 4.144051 2.146273 5.383192 6.437042 6.517139 4.223113 6.121449 5.505090 7.406208 1.092679 6.437502 3.468428 2.493716 2.495522 7.500783 4.082290 7.933051 7.958986 0.000000 6.216949 7.239512 6.113593 6.220961 5.066173 2.764659 3.651426 4.651156 4.089643 2.162448 5.293481 6.024616 5.786978 3.158620 4.970451 4.264140 7.428268 1.092799 5.075297 3.854667 3.078530 2.494695 6.635396 3.044486 7.979332 8.088650 1.773995 0.000000 4.653976 5.986497 6.193512 7.016052 6.231161 2.780837 3.044875 4.229457 2.870443 2.177899 3.953661 4.917356 5.058907 3.773720 5.052300 4.803677 5.947990 1.091848 5.965746 2.450374 2.554942 3.078692 6.031315 4.071432 6.422538 6.634874 1.771102 1.774508 0.000000 9.412191 8.724572 3.663783 0.972156 2.275296 5.544161 6.002574 5.305483 7.414183 6.688868 8.049684 7.559762 6.260568 4.290501 3.856603 3.202936 9.795067 7.341021 1.886370 8.104963 7.487228 6.493111 6.116000 4.378886 10.609286 10.182173 8.248734 6.786500 7.742200 0.000000 C13H11NO5 C1 1 C1 1 C1 1 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0511,.5419,-.0962;3.72,-1.7272,.2194;-1.3728,-2.5477,.2254;-4.0306,-1.9476,.1971;-4.6029,.1681,-.2641;-.7389,1.4858,-.3105;.367,.6378,-.177;.1465,-.7476,.0063;1.6791,1.1654,-.2348;-.5816,2.9615,-.3946;2.7091,.2734,-.1069;2.5024,-1.0981,.0777;1.2485,-1.6304,.1378;-1.9763,.9864,-.2491;-1.2103,-1.318,.0659;-2.282,-.3521,-.0778;4.7058,-.7466,-.1561;-.3452,3.5935,.9712;-3.7218,-.6614,-.0631;1.8839,2.2165,-.3656;.2267,3.1813,-1.09;-1.4975,3.3436,-.8423;1.0801,-2.6877,.2855;-2.7759,1.7081,-.3427;5.5279,-.7655,.5555;5.0317,-.9315,-1.1831;-.2386,4.6744,.8523;-1.1928,3.3988,1.6331;.5612,3.2087,1.4428;-4.9993,-2.0281,.1788; 0.6782608 0.2488702 0.1861083 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 NBasis= 484 RedAO= T EigKep= 1.85D-06 NBF= 484 NBsUse= 480 1.00D-06 EigRej= 8.82D-07 NBFU= 480 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= 501 501 501 501 501 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -933.205714493821 -933.205714494 1 9.295170900894e+02 -5.005238821260e+03 1.730557970507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246209264 LenY= 4245955752 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. 1 Singlet-A 3.9188 316.38 0.1125 0.000 67 69 0.18851 68 69 -0.16982 68 70 0.65671 -933.061699863 2 Singlet-A 3.9754 311.88 0.1074 0.000 67 70 -0.21048 68 69 0.64091 68 70 0.15182 3 Singlet-A 4.2447 292.09 0.0001 0.000 66 69 0.63400 66 70 0.28160 4 Singlet-A 4.5989 269.59 0.2603 0.000 66 70 -0.13291 67 69 0.64177 68 70 -0.18378 68 71 -0.10094 5 Singlet-A 4.6328 267.62 0.0102 0.000 66 69 -0.27437 66 70 0.63115 67 69 0.13292 6 Singlet-A 4.7058 263.47 0.6895 0.000 67 70 0.66546 68 69 0.18794 7 Singlet-A 5.1389 241.26 0.0281 0.000 65 69 -0.32495 65 70 0.43621 68 71 0.42439 8 Singlet-A 5.2059 238.16 0.0227 0.000 64 70 0.10793 65 69 0.58746 65 70 0.30498 67 71 0.15357 68 71 0.11464 9 Singlet-A 5.2526 236.04 0.0015 0.000 64 70 0.67096 64 74 -0.12841 10 Singlet-A 5.4815 226.19 0.1619 0.000 65 70 -0.37656 67 69 0.10383 68 71 0.46613 68 72 -0.27523 68 74 0.10079 PT18616.600S 2022-07-19T18:47:28.000 -19.18484 -19.18104 -19.17435 -19.12052 -19.09695 -14.39848 -10.32186 -10.29163 -10.26480 -10.25796 -10.25037 -10.24826 -10.24474 -10.21699 -10.20103 -10.19613 -10.19605 -10.19293 -10.16267 -1.14165 -1.11731 -1.05201 -1.02956 -1.02500 -1.01091 -0.88143 -0.82943 -0.79160 -0.77807 -0.76112 -0.70650 -0.69086 -0.65790 -0.65170 -0.62936 -0.61057 -0.58663 -0.55493 -0.53568 -0.52647 -0.51658 -0.49870 -0.49514 -0.48059 -0.47578 -0.47026 -0.46471 -0.45231 -0.44686 -0.43689 -0.43083 -0.41736 -0.41046 -0.40854 -0.40717 -0.39626 -0.38606 -0.38099 -0.36788 -0.36525 -0.35805 -0.33808 -0.32284 -0.30118 -0.27554 -0.26458 -0.24971 -0.22648 -0.06149 -0.05991 -0.00846 0.00435 0.01345 0.01462 0.01948 0.03051 0.03154 0.03293 0.04022 0.04703 0.04769 0.05321 0.05417 0.06093 0.07161 0.07690 0.07823 0.08170 0.08611 0.08879 0.09287 0.10627 0.10853 0.11247 0.11689 0.11829 0.12378 0.12843 0.13069 0.13159 0.14008 0.14294 0.14804 0.15052 0.15679 0.15885 0.16450 0.17096 0.17689 0.17787 0.18090 0.18521 0.18942 0.19271 0.19575 0.19641 0.20004 0.20335 0.20932 0.21198 0.21397 0.21665 0.21949 0.22233 0.22678 0.23283 0.23611 0.24086 0.24237 0.24470 0.25033 0.25242 0.25555 0.26267 0.26472 0.26678 0.27202 0.27252 0.27983 0.28135 0.28677 0.29055 0.29129 0.29446 0.29962 0.30075 0.30739 0.30971 0.31255 0.31582 0.32136 0.32275 0.32523 0.33022 0.33226 0.33780 0.34801 0.35692 0.35836 0.36742 0.36792 0.37241 0.37648 0.39538 0.40174 0.40837 0.41102 0.42756 0.43067 0.43561 0.44086 0.44732 0.46087 0.47351 0.48061 0.48985 0.49293 0.49937 0.51682 0.52592 0.54084 0.54720 0.54935 0.56298 0.57099 0.58254 0.58864 0.59644 0.60261 0.61288 0.61307 0.62315 0.62834 0.63638 0.64128 0.64539 0.64695 0.65592 0.66233 0.66930 0.67922 0.68436 0.68768 0.69793 0.70212 0.70527 0.71384 0.71755 0.72841 0.73556 0.74767 0.75163 0.75885 0.76633 0.77678 0.78733 0.79806 0.80854 0.84487 0.85885 0.86899 0.87937 0.88969 0.90096 0.90718 0.91636 0.92779 0.94255 0.94908 0.95629 0.96311 0.96935 0.97826 0.98239 0.98695 1.01277 1.01797 1.02016 1.03189 1.04505 1.05354 1.05444 1.06214 1.07284 1.07933 1.08736 1.09430 1.10369 1.12677 1.13723 1.14589 1.14976 1.15294 1.16993 1.18271 1.18689 1.20367 1.21750 1.21979 1.22615 1.24187 1.25440 1.26525 1.26920 1.27698 1.28197 1.30265 1.31914 1.33095 1.35484 1.36564 1.37693 1.39614 1.45163 1.45559 1.46439 1.47706 1.47792 1.49572 1.51051 1.51469 1.52418 1.52893 1.53258 1.54677 1.54792 1.56318 1.56788 1.58239 1.58944 1.60634 1.60816 1.61272 1.62373 1.62727 1.65129 1.65528 1.67277 1.69121 1.70337 1.71320 1.72565 1.73062 1.74530 1.75102 1.75653 1.78230 1.78793 1.79661 1.80494 1.81306 1.83419 1.84233 1.85669 1.87959 1.88315 1.89137 1.90283 1.91038 1.91814 1.93310 1.94144 1.95779 1.97787 1.98910 1.99269 2.02854 2.03514 2.04076 2.04282 2.06618 2.08552 2.09420 2.12031 2.13224 2.14708 2.15611 2.16770 2.19756 2.22199 2.23462 2.25939 2.28323 2.29935 2.31494 2.33464 2.34807 2.37623 2.38230 2.44057 2.44286 2.46990 2.48061 2.49675 2.50208 2.52045 2.53926 2.57526 2.59002 2.60441 2.60917 2.61910 2.63032 2.63684 2.64598 2.66969 2.68054 2.69945 2.70314 2.71450 2.74850 2.75293 2.77802 2.78092 2.79146 2.81391 2.82297 2.82589 2.83168 2.85235 2.85803 2.86405 2.88375 2.89394 2.91067 2.91493 2.92925 2.93599 2.96002 2.96365 2.98167 3.00369 3.02450 3.02546 3.06466 3.07104 3.08167 3.09215 3.10804 3.15030 3.15475 3.17221 3.18489 3.20282 3.20765 3.23130 3.27480 3.32094 3.32187 3.33285 3.34389 3.34832 3.36641 3.40788 3.43051 3.48734 3.54317 3.58157 3.59386 3.62812 3.64283 3.67777 3.71168 3.71673 3.78823 3.80572 3.81706 3.82934 3.84090 3.85699 3.87495 3.91939 3.97666 3.99312 4.06696 4.08394 4.14599 4.15378 4.23113 4.23863 4.25653 4.31867 4.51966 4.84398 4.91781 4.95477 4.99808 5.02898 5.04377 5.07414 5.16922 5.20282 5.25446 5.34151 5.42938 5.43493 5.61002 5.64280 5.77072 5.79482 5.85436 23.56370 23.76135 23.77818 23.83318 23.88112 23.90274 23.91299 23.93024 23.98121 24.00195 24.07220 24.12573 24.18560 35.61510 49.86784 49.90622 49.97284 50.02479 50.06404 1-A. 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.225774 -0.235260 -0.519640 -0.270434 -0.465943 0.325709 -0.230845 1.196440 -0.410692 -0.273850 -0.032088 -0.167340 -0.674874 -0.875810 -0.382620 0.979340 0.034865 -0.404300 0.430966 0.189126 0.193196 0.186925 0.173096 0.197928 0.207750 0.212241 0.169086 0.161303 0.163194 0.348306 -0.00000 6.9240 9.6986 -1.3444 11.9922 -103.1334 -109.4822 -109.2528 -6.3223 -4.0181 0.8733 4.1561 -2.1927 -1.9634 -6.3223 -4.0181 0.8733 152.8107 104.9904 -1.0045 -4.3770 -60.8290 1.9768 3.1193 0.3833 -11.7882 1.6019 -4262.0927 -1935.7632 -207.4560 201.5996 -118.0395 -47.1753 -10.3569 -5.6867 -4.4329 -1117.0364 -822.0981 -366.0365 17.4065 3.7700 -1.2401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 APULGAR 2022-07-19T00:00:00.000 0 Electronic spectrum oxolinic_acid CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.2057145 RMSD=5.873e-09 PG=C01 [X(C13H11N1O5)] 0 4.0711518989 -0.5784238066 0.0115454126 0 3.7249189383 1.6884983607 -0.3034267625 0 -1.3709896973 2.4863178883 -0.229679719 0 -4.0252883067 1.874435717 -0.1576536695 0 -4.5806365419 -0.2428560987 0.3170674612 0 -0.7105142733 -1.5431755238 0.3043807137 0 0.3893530481 -0.6905188127 0.1514013707 0 0.1596642071 0.6934519077 -0.0311509054 0 1.7045173018 -1.2121481303 0.1893848442 0 -0.5452687564 -3.0179891149 0.3890003034 0 2.7283265388 -0.3158451157 0.0431938914 0 2.5125432386 1.0542950891 -0.1410228836 0 1.255497219 1.5808634408 -0.1821633955 0 -1.9509977007 -1.0493974148 0.2617652854 0 -1.2004176691 1.2576954662 -0.0702712133 0 -2.2653117913 0.2872920779 0.0925318822 0 4.720985448 0.7130693904 0.0583324529 0 -0.3279189994 -3.6518611623 -0.9791040591 0 -3.7066115876 0.5901439542 0.1002091504 0 1.916060146 -2.2620331059 0.3190610975 0 0.2750483734 -3.2326445234 1.0718478509 0 -1.4521400066 -3.4031673508 0.8521229564 0 1.0800241285 2.6370982732 -0.3293044789 0 -2.7456869109 -1.7744466089 0.3696381948 0 5.5314702771 0.7340967861 -0.6664236293 0 5.0623499343 0.9016803056 1.0795453612 0 -0.21458104 -4.7320595351 -0.8596373603 0 -1.1867752587 -3.462429891 -1.6277106112 0 0.5691737995 -3.2640811785 -1.4659127194 0 -4.9938683075 1.9506785719 -0.124085952 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H11NO5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0712,-.5784,.0115;3.7249,1.6885,-.3034;-1.371,2.4863,-.2297;-4.0253,1.8744,-.1577;-4.5806,-.2429,.3171;-.7105,-1.5432,.3044;.3894,-.6905,.1514;.1597,.6935,-.0312;1.7045,-1.2121,.1894;-.5453,-3.018,.389;2.7283,-.3158,.0432;2.5125,1.0543,-.141;1.2555,1.5809,-.1822;-1.951,-1.0494,.2618;-1.2004,1.2577,-.0703;-2.2653,.2873,.0925;4.721,.7131,.0583;-.3279,-3.6519,-.9791;-3.7066,.5901,.1002;1.9161,-2.262,.3191;.275,-3.2326,1.0718;-1.4521,-3.4032,.8521;1.08,2.6371,-.3293;-2.7457,-1.7744,.3696;5.5315,.7341,-.6664;5.0624,.9017,1.0795;-.2146,-4.7321,-.8596;-1.1868,-3.4624,-1.6277;.5692,-3.2641,-1.4659;-4.9939,1.9507,-.1241; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A4/oxolinic_ac #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxolinic_acid CONF1 water 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 840 A 840 1223 954 68 68 1411.9736189281 30 30 30 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=131 Grimme-D3 -0.0283940373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.314740 0.000000 6.250419 5.158511 0.000000 8.461530 7.753808 2.724865 0.000000 8.663682 8.549701 4.248430 2.239798 0.000000 4.886802 5.521432 4.118041 4.783437 4.082749 0.000000 3.686159 4.122207 3.651893 5.115033 4.992859 1.400048 0.000000 4.113299 3.711508 2.365731 4.350236 4.844417 2.423282 1.414729 0.000000 2.456459 3.569123 4.828355 6.517523 6.360738 2.440324 1.415343 2.463030 0.000000 5.235006 6.392572 5.600176 6.028697 4.898033 1.486453 2.519343 3.801086 2.891789 0.000000 1.368623 2.265113 4.973024 7.102745 7.314457 3.660626 2.371263 2.760839 1.368545 4.258825 0.000000 2.262368 1.377840 4.140094 6.589093 7.225348 4.163333 2.763661 2.382922 2.428753 5.120023 1.399208 0.000000 3.553584 2.474739 2.778586 5.288996 6.134789 3.723110 2.453701 1.418152 2.853170 4.971763 2.411953 1.363500 0.000000 6.045718 6.327049 3.616519 3.609348 2.751103 1.335826 2.370278 2.752856 3.659852 2.422316 4.741513 4.950854 4.170966 0.000000 5.582784 4.949636 1.250607 2.892732 3.718544 2.867969 2.524292 1.472998 3.821805 4.349900 4.233667 3.719201 2.479612 2.448734 0.000000 6.395842 6.164659 2.395693 2.383094 2.385834 2.410993 2.829633 2.461863 4.244672 3.737824 5.030172 4.844661 3.760968 1.383536 1.449892 0.000000 1.446523 1.440305 6.351340 8.825686 9.354192 5.886626 4.554312 4.562241 3.580882 6.462474 2.242673 2.243523 3.580574 6.903842 5.947787 6.999343 0.000000 5.457035 6.738062 6.271114 6.699648 5.602409 2.498053 3.249934 4.474159 3.383543 1.523399 4.638398 5.560442 5.524828 3.308619 5.068627 4.518719 6.754282 0.000000 7.865559 7.523094 3.026455 1.348130 1.226718 3.683658 4.291811 3.869886 5.704080 4.805842 6.498653 6.241115 5.067917 2.407566 2.599172 1.472794 8.428598 5.529474 0.000000 2.752004 4.389323 5.801090 7.255154 6.803245 2.723209 2.197408 3.455787 1.078807 2.575753 2.126859 3.400809 3.931339 4.053135 4.717256 4.902473 4.097172 2.941479 6.308506 0.000000 4.751792 6.165277 6.091793 6.788729 5.752061 2.101106 2.706047 4.079725 2.627647 1.088705 3.947711 4.985508 5.069880 3.221503 4.862570 4.449994 6.030110 2.178466 5.604588 2.049803 0.000000 6.260391 7.352707 5.988566 5.957670 4.478989 2.075958 3.352696 4.490031 3.899266 1.088697 5.259489 6.047646 5.765554 2.477421 4.757922 3.854571 7.461969 2.163126 4.646994 3.595986 1.749439 0.000000 4.404839 2.809979 2.457667 5.164817 6.383965 4.591544 3.432367 2.171110 3.933920 5.927694 3.402283 2.143088 1.080774 4.809024 2.677735 4.109843 4.136272 6.477311 5.223637 5.012068 6.088111 6.655256 0.000000 6.930223 7.369786 4.516978 3.902532 2.390727 2.049310 3.324305 3.833043 4.489208 2.527571 5.674408 5.992624 5.250911 1.081140 3.431510 2.135021 7.876284 3.345055 2.566565 4.687450 3.426993 2.135131 5.881013 0.000000 2.077229 2.075157 7.134772 9.637990 10.206684 6.714968 5.398123 5.409392 4.377882 7.219337 3.076288 3.080989 4.385826 7.747884 6.778486 7.846366 1.087474 7.325765 9.270955 4.797829 6.810771 8.257951 4.852879 8.710772 0.000000 2.076970 2.078561 6.753740 9.222911 9.740561 6.316974 5.023291 5.031236 4.066411 6.876485 2.829144 2.831006 4.067595 7.325470 6.377388 7.419319 1.093151 7.350359 8.828977 4.526208 6.325422 7.811659 4.566777 8.284387 1.815645 0.000000 6.031514 7.553317 7.337513 7.658985 6.371815 3.430724 4.209630 5.501147 4.144051 2.146273 5.383192 6.437042 6.517139 4.223113 6.121449 5.505090 7.406208 1.092679 6.437502 3.468428 2.493716 2.495522 7.500783 4.082290 7.933051 7.958986 0.000000 6.216949 7.239512 6.113593 6.220961 5.066173 2.764659 3.651426 4.651156 4.089643 2.162448 5.293481 6.024616 5.786978 3.158620 4.970451 4.264140 7.428268 1.092799 5.075297 3.854667 3.078530 2.494695 6.635396 3.044486 7.979332 8.088650 1.773995 0.000000 4.653976 5.986497 6.193512 7.016052 6.231161 2.780837 3.044875 4.229457 2.870443 2.177899 3.953661 4.917356 5.058907 3.773720 5.052300 4.803677 5.947990 1.091848 5.965746 2.450374 2.554942 3.078692 6.031315 4.071432 6.422538 6.634874 1.771102 1.774508 0.000000 9.412191 8.724572 3.663783 0.972156 2.275296 5.544161 6.002574 5.305483 7.414183 6.688868 8.049684 7.559762 6.260568 4.290501 3.856603 3.202936 9.795067 7.341021 1.886370 8.104963 7.487228 6.493111 6.116000 4.378886 10.609286 10.182173 8.248734 6.786500 7.742200 0.000000 C13H11NO5 C1 1 C1 1 C1 1 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 0 250.14279999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;1;2;3;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nO0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0511,.5419,-.0962;3.72,-1.7272,.2194;-1.3728,-2.5477,.2254;-4.0306,-1.9476,.1971;-4.6029,.1681,-.2641;-.7389,1.4858,-.3105;.367,.6378,-.177;.1465,-.7476,.0063;1.6791,1.1654,-.2348;-.5816,2.9615,-.3946;2.7091,.2734,-.1069;2.5024,-1.0981,.0777;1.2485,-1.6304,.1378;-1.9763,.9864,-.2491;-1.2103,-1.318,.0659;-2.282,-.3521,-.0778;4.7058,-.7466,-.1561;-.3452,3.5935,.9712;-3.7218,-.6614,-.0631;1.8839,2.2165,-.3656;.2267,3.1813,-1.09;-1.4975,3.3436,-.8423;1.0801,-2.6877,.2855;-2.7759,1.7081,-.3427;5.5279,-.7655,.5555;5.0317,-.9315,-1.1831;-.2386,4.6744,.8523;-1.1928,3.3988,1.6331;.5612,3.2087,1.4428;-4.9993,-2.0281,.1788; 0.6782608 0.2488702 0.1861083 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 NBasis= 840 RedAO= T EigKep= 1.18D-06 NBF= 840 NBsUse= 835 1.00D-06 EigRej= 6.58D-07 NBFU= 835 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= 943 943 943 943 943 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -933.208922620527 -933.270724619743 -0.061801999216 -933.270794369777 -0.000069750034 -933.271070372719 -0.000276002942 -933.271102196575 -0.000031823856 -933.271105075640 -0.000002879065 -933.271105570272 -0.000000494632 -933.271105596206 -0.000000025933 -933.271105598862 -0.000000002657 -933.271105598961 -0.000000000099 -933.271105599120 -0.000000000159 -933.271105599 11 9.291891042822e+02 -5.005371277368e+03 1.730953021317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244881096 LenY= 4243970026 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. PT19964.100S 2022-07-19T19:01:23.000 -19.18367 -19.17986 -19.17346 -19.11850 -19.09523 -14.39634 -10.31818 -10.28883 -10.26148 -10.25518 -10.24758 -10.24550 -10.24201 -10.21502 -10.19861 -10.19363 -10.19352 -10.19041 -10.16130 -1.13677 -1.11327 -1.04812 -1.02551 -1.02117 -1.00734 -0.87808 -0.82662 -0.78836 -0.77529 -0.75910 -0.70346 -0.68804 -0.65588 -0.64915 -0.62655 -0.60811 -0.58344 -0.55237 -0.53367 -0.52468 -0.51400 -0.49666 -0.49278 -0.47864 -0.47408 -0.46833 -0.46301 -0.45059 -0.44461 -0.43523 -0.42853 -0.41589 -0.40856 -0.40672 -0.40597 -0.39489 -0.38496 -0.37991 -0.36625 -0.36390 -0.35738 -0.33727 -0.32179 -0.29971 -0.27442 -0.26313 -0.24859 -0.22525 -0.06040 -0.05895 -0.00787 0.00312 0.01262 0.01545 0.01836 0.02960 0.03064 0.03207 0.03906 0.04623 0.04653 0.05220 0.05344 0.05957 0.07048 0.07557 0.07713 0.08009 0.08451 0.08709 0.09188 0.10469 0.10784 0.11154 0.11508 0.11683 0.12228 0.12689 0.12876 0.12964 0.13835 0.14050 0.14590 0.14756 0.15336 0.15712 0.16197 0.16773 0.17356 0.17476 0.17761 0.18247 0.18557 0.19023 0.19116 0.19343 0.19475 0.19839 0.20348 0.20685 0.20955 0.21120 0.21210 0.21703 0.22135 0.22345 0.22827 0.23062 0.23491 0.23777 0.23974 0.24387 0.24813 0.25255 0.25607 0.25888 0.26388 0.26430 0.27153 0.27245 0.27807 0.28016 0.28234 0.28632 0.28945 0.29374 0.29473 0.29796 0.30366 0.30462 0.30729 0.31295 0.31420 0.31587 0.32208 0.32241 0.33318 0.33717 0.33765 0.34711 0.35026 0.35495 0.35875 0.36143 0.36321 0.36859 0.38024 0.38318 0.38779 0.39271 0.39724 0.40681 0.41237 0.41560 0.41616 0.41896 0.42307 0.42818 0.43438 0.43823 0.44290 0.44472 0.45374 0.46676 0.47057 0.47707 0.48116 0.48913 0.49875 0.50158 0.50374 0.51217 0.51771 0.52067 0.52877 0.53412 0.54138 0.54675 0.54855 0.55504 0.56250 0.57085 0.57537 0.58192 0.58241 0.58776 0.59265 0.59573 0.59971 0.60456 0.60623 0.60826 0.61886 0.62209 0.62662 0.63420 0.63785 0.64175 0.64809 0.64946 0.65569 0.65947 0.67145 0.67425 0.68047 0.68791 0.69046 0.69576 0.69760 0.70491 0.70942 0.71095 0.72034 0.72266 0.72800 0.73385 0.73633 0.74396 0.74565 0.75340 0.76282 0.76597 0.77136 0.77965 0.78387 0.78433 0.79554 0.79938 0.80488 0.80939 0.81643 0.81875 0.82944 0.84150 0.84348 0.85226 0.86521 0.86568 0.87894 0.88349 0.88888 0.89450 0.90047 0.90890 0.91543 0.92305 0.94003 0.94447 0.94643 0.96489 0.97537 0.97976 0.99063 0.99745 0.99904 1.01532 1.01792 1.02180 1.02499 1.03284 1.04011 1.04893 1.04981 1.05791 1.05947 1.07064 1.07271 1.07983 1.08389 1.08880 1.09510 1.09954 1.10469 1.10671 1.11295 1.12153 1.12532 1.13457 1.13732 1.15570 1.16002 1.16369 1.16764 1.17123 1.18114 1.18416 1.19083 1.19737 1.20455 1.20621 1.21217 1.21794 1.22357 1.22911 1.23623 1.24114 1.24350 1.25172 1.26422 1.26501 1.26944 1.27859 1.28211 1.28750 1.29172 1.29576 1.30813 1.31065 1.31552 1.32179 1.32888 1.33288 1.34271 1.34641 1.36068 1.36960 1.37651 1.38275 1.38765 1.39212 1.40309 1.40848 1.41132 1.41816 1.42259 1.42798 1.43906 1.44743 1.45327 1.45566 1.46409 1.46846 1.46929 1.48368 1.48962 1.49526 1.49701 1.50452 1.51564 1.52167 1.53459 1.53980 1.54753 1.55664 1.56152 1.56745 1.57487 1.57982 1.58502 1.58882 1.59249 1.60245 1.61968 1.62712 1.62926 1.63921 1.64659 1.65473 1.67157 1.67571 1.69519 1.71376 1.71619 1.73637 1.75283 1.75672 1.76607 1.77313 1.78803 1.79606 1.81124 1.82090 1.82754 1.84684 1.85014 1.86023 1.86841 1.88047 1.89673 1.90613 1.91840 1.92441 1.94085 1.95285 1.96892 1.98280 1.98638 1.99894 2.00790 2.01068 2.02821 2.03736 2.04437 2.05840 2.06200 2.07838 2.08205 2.08632 2.10909 2.12226 2.12797 2.13714 2.14083 2.15573 2.16848 2.17721 2.18264 2.19983 2.21767 2.23246 2.24619 2.25391 2.26612 2.27712 2.29168 2.31390 2.32520 2.32684 2.33268 2.34583 2.35660 2.37367 2.40726 2.41130 2.42443 2.44880 2.48360 2.48734 2.50865 2.56572 2.57302 2.57844 2.58134 2.62557 2.63764 2.65013 2.66418 2.68789 2.68873 2.69626 2.70554 2.71921 2.73452 2.75209 2.77448 2.78277 2.78380 2.80882 2.81910 2.82366 2.84012 2.84335 2.85368 2.86186 2.86515 2.87533 2.87839 2.88117 2.88788 2.89717 2.90312 2.91066 2.92488 2.93255 2.94146 2.95828 2.96444 2.97759 2.97915 2.99185 2.99706 3.00812 3.02189 3.03381 3.04490 3.05291 3.05888 3.07356 3.08372 3.09698 3.09917 3.10760 3.12424 3.13924 3.14423 3.15105 3.15914 3.17082 3.17509 3.18855 3.20157 3.21339 3.21700 3.22999 3.25661 3.25932 3.26436 3.27619 3.28090 3.28828 3.29207 3.29838 3.30857 3.32080 3.33413 3.33873 3.34560 3.35172 3.36107 3.38653 3.38716 3.41453 3.41988 3.42852 3.44048 3.45804 3.46643 3.47195 3.47962 3.49079 3.50965 3.51436 3.51652 3.52930 3.54507 3.55595 3.56212 3.56613 3.56969 3.58337 3.60175 3.60333 3.61981 3.64255 3.65339 3.66165 3.68260 3.69991 3.70545 3.71213 3.71809 3.73480 3.73929 3.75663 3.76983 3.78593 3.79229 3.80865 3.81799 3.82335 3.84338 3.86303 3.87174 3.89206 3.89967 3.92565 3.94136 3.94349 3.95413 3.96301 3.98908 3.99102 4.01943 4.02051 4.03967 4.04674 4.06170 4.06666 4.08041 4.10776 4.12203 4.13200 4.15491 4.16368 4.18748 4.18953 4.21921 4.22595 4.24710 4.25424 4.26761 4.27317 4.28402 4.29871 4.30429 4.31679 4.32968 4.33175 4.33681 4.34769 4.35432 4.37005 4.37680 4.39161 4.42116 4.42241 4.44485 4.44981 4.45818 4.46904 4.47246 4.48749 4.49598 4.50701 4.51984 4.53967 4.55124 4.55792 4.57121 4.59137 4.62208 4.63597 4.64448 4.65395 4.69761 4.70930 4.73094 4.74609 4.75322 4.79890 4.80291 4.82429 4.84328 4.88224 4.95962 4.99719 5.01828 5.03896 5.06367 5.08242 5.09462 5.10015 5.11231 5.13517 5.14893 5.15870 5.16452 5.19040 5.20764 5.22537 5.25357 5.29419 5.29740 5.32329 5.33146 5.34765 5.36497 5.37507 5.42706 5.43881 5.45754 5.47559 5.49312 5.52828 5.54151 5.55204 5.55534 5.57386 5.57904 5.58837 5.60259 5.61354 5.62290 5.64815 5.68546 5.71499 5.71965 5.75283 5.76075 5.78335 5.79874 5.80422 5.80653 5.84946 5.88975 5.89339 5.90609 5.92104 5.94710 5.96467 5.98136 5.99770 6.04077 6.08124 6.18356 6.19187 6.24790 6.27677 6.28336 6.40056 6.42193 6.55537 6.58558 6.65475 6.70956 6.74474 6.85146 6.97082 6.99202 7.02015 7.10685 7.12125 7.13910 7.14912 7.16066 7.17943 7.19848 7.22228 7.24004 7.25759 7.27955 7.28344 7.34265 7.37769 7.38936 7.39565 7.40711 7.42157 7.42313 7.44347 7.45721 7.50858 7.51552 7.51735 7.52795 7.53913 7.57299 7.60230 7.60638 7.64455 7.66450 7.67556 7.68417 7.70840 7.73432 7.75096 7.77390 7.84793 7.90554 7.92887 7.93577 7.95702 7.97479 7.98007 8.01490 8.03554 8.08107 8.14572 8.18071 8.19704 8.21675 8.23842 8.26515 8.27639 8.27783 8.29788 8.33457 8.40275 8.42169 8.51380 8.55562 8.58112 8.67665 8.72394 9.01998 9.38773 10.54497 10.62001 10.90239 11.39501 11.44004 14.32947 14.38112 14.39776 14.42344 14.42704 14.44422 14.45551 14.47068 14.47122 14.50165 14.51462 14.53413 14.58466 14.65487 14.65840 14.74524 14.80919 14.83671 14.87400 14.90017 14.99122 15.02896 15.08346 15.24750 15.31525 24.20417 24.29492 24.30524 24.49967 24.64066 24.92624 24.99093 25.05989 25.13662 25.33614 25.50547 25.56352 25.83083 36.20880 50.18432 50.19246 50.25792 50.41577 50.45063 1-A. 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.746935 -0.750339 -1.023292 -0.599530 -0.861837 -0.793404 0.019544 0.901994 -0.107413 -0.113377 0.299769 0.287885 0.003178 -0.311425 -0.147772 1.107328 0.321035 -0.370570 0.758498 0.186511 0.191742 0.162827 0.186570 0.208074 0.183830 0.177255 0.160040 0.161497 0.179580 0.328736 -0.00000 7.1242 9.5781 -1.2942 12.0071 -102.9422 -108.8460 -108.7908 -6.2063 -3.8995 0.7949 3.9175 -1.9863 -1.9311 -6.2063 -3.8995 0.7949 157.6954 102.5890 -1.0195 -3.8150 -60.3473 2.6859 3.2043 0.3185 -11.4950 1.4709 -4264.2544 -1931.3784 -206.4529 198.9442 -114.8180 -46.1135 -10.9462 -5.2471 -4.8091 -1108.3280 -819.8619 -364.8721 15.7870 3.8594 -1.2787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 APULGAR 2022-07-19T00:00:00.000 0 Single Point oxolinic_acid CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.2711056 RMSD=9.008e-09 Dipole=2.827535,-3.7547049,0.4721503 Quadrupole=2.9624956,-1.4329957,-1.5294999,4.6488578,2.8162271,0.529681 PG=C01 [X(C13H11N1O5)] 0 4.0711518989 -0.5784238066 0.0115454126 0 3.7249189383 1.6884983607 -0.3034267625 0 -1.3709896973 2.4863178883 -0.229679719 0 -4.0252883067 1.874435717 -0.1576536695 0 -4.5806365419 -0.2428560987 0.3170674612 0 -0.7105142733 -1.5431755238 0.3043807137 0 0.3893530481 -0.6905188127 0.1514013707 0 0.1596642071 0.6934519077 -0.0311509054 0 1.7045173018 -1.2121481303 0.1893848442 0 -0.5452687564 -3.0179891149 0.3890003034 0 2.7283265388 -0.3158451157 0.0431938914 0 2.5125432386 1.0542950891 -0.1410228836 0 1.255497219 1.5808634408 -0.1821633955 0 -1.9509977007 -1.0493974148 0.2617652854 0 -1.2004176691 1.2576954662 -0.0702712133 0 -2.2653117913 0.2872920779 0.0925318822 0 4.720985448 0.7130693904 0.0583324529 0 -0.3279189994 -3.6518611623 -0.9791040591 0 -3.7066115876 0.5901439542 0.1002091504 0 1.916060146 -2.2620331059 0.3190610975 0 0.2750483734 -3.2326445234 1.0718478509 0 -1.4521400066 -3.4031673508 0.8521229564 0 1.0800241285 2.6370982732 -0.3293044789 0 -2.7456869109 -1.7744466089 0.3696381948 0 5.5314702771 0.7340967861 -0.6664236293 0 5.0623499343 0.9016803056 1.0795453612 0 -0.21458104 -4.7320595351 -0.8596373603 0 -1.1867752587 -3.462429891 -1.6277106112 0 0.5691737995 -3.2640811785 -1.4659127194 0 -4.9938683075 1.9506785719 -0.124085952